diff --git a/README.md b/README.md index edfffb2..b214c8b 100644 --- a/README.md +++ b/README.md @@ -4,7 +4,7 @@ **Important note: This is an early release of this dataset. The detailed process of digitization and curation of this dataset can be found in the *IUPAC pKa Data Digitization Report* attached in this repository. Our validation process is ongoing and will continue. Please be advised that a few errors and inconsistencies may still exist.** -### Dataset version: v2.1 +### Dataset version: v2.2 ## Description @@ -41,7 +41,7 @@ Copyright © 2024 International Union of Pure and Applied Chemistry. This material is available for reuse under a [CC BY-NC 4.0](https://creativecommons.org/licenses/by-nc/4.0/) license with the following attribution: Reproduced by permission of International Union of Pure and Applied Chemistry. ## Recommended Citation -Zheng, Jonathan W. and Lafontant-Joseph, Olivier. (2024) IUPAC Digitized pKa Dataset, v2.1. Copyright © 2024 International Union of Pure and Applied Chemistry (IUPAC), The dataset is reproduced by permission of IUPAC and is licensed under a [CC BY-NC 4.0](https://creativecommons.org/licenses/by-nc/4.0/). Access at https://doi.org/10.5281/zenodo.7236453. +Zheng, Jonathan W. and Lafontant-Joseph, Olivier. (2024) IUPAC Digitized pKa Dataset, v2.2. Copyright © 2024 International Union of Pure and Applied Chemistry (IUPAC), The dataset is reproduced by permission of IUPAC and is licensed under a [CC BY-NC 4.0](https://creativecommons.org/licenses/by-nc/4.0/). Access at https://doi.org/10.5281/zenodo.7236453. This GitHub repository serves as a working copy for the dataset. Please refer to the Zenodo DOI badge linked at the top of this README. @@ -49,7 +49,7 @@ This GitHub repository serves as a working copy for the dataset. Please refer to ## Data & File Overview **File List** - * `iupac_high-confidence_v2_1.csv` : pKa dataset. + * `iupac_high-confidence_v2_2.csv` : pKa dataset. * `IUPAC_pK_DataDigitizationReport.pdf` : Report describing methods of creating this dataset. * `reference_code_translation.csv`: Spreadsheet containing reference codes. * `method_translation.csv`: Spreadsheet containing method codes. diff --git a/iupac_high-confidence_v2_1.csv b/iupac_high-confidence_v2_1.csv deleted file mode 100644 index 534a97e..0000000 --- a/iupac_high-confidence_v2_1.csv +++ /dev/null @@ -1,24963 +0,0 @@ -unique_ID,SMILES,InChI,pka_type,pka_value,T,remarks,method,assessment,ref,ref_remarks,entry_remarks,original_IUPAC_names,name_contributors,num_name_contributors,original_IUPAC_nicknames,source,pressure,acidity_label,original_T,solvent -perrin1,CC(=N)N,"InChI=1S/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)",pKaH1,12.4,25,"C=0.04, f+/- taken equal f+/-(KCl)",E3bh,Uncertain,S29,,,"methane, amidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1,CC(=N)N,"InChI=1S/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)",pKaH1,12.1,22.5,"C=0.04, f+/- taken equal f+/-(KCl)",O5,Uncertain,G1,,,"methane, amidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22.5+2.5, -perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,10.657,25,I=0.03 to 1.5,E1b,Reliable,H31,," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,11.496,0,I=0.05 to 0.2,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,11.13,10,I=0.05 to 0.2,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,10.787,20,I=0.05 to 0.2,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,10.466,30,I=0.05 to 0.2,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,10.161,40,I=0.05 to 0.2,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,9.876,50,I=0.05 to 0.2,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,10.62,25,"(m), K=0.7, I=0.0006 to 0.02","C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKb,2.92,25,at 1000 atm,"C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,1000 (atm),B,, -perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKb,2.59,25,at 2000 atm,"C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,2000 (atm),B,, -perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKb,2.33,25,at 3000 atm,"C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,3000 (atm),B,, -perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,9.97,45,(m),"C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKb,3.04,45,at 1000 atm,"C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,1000 (atm),B,, -perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKb,2.7,45,at 2000 atm,"C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,2000 (atm),B,, -perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKb,2.43,45,at 3000 atm,"C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,3000 (atm),B,, -perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,10.75,18,C=0.04,E3bg,Approximate,B103,," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,11.56,0,"(c) K <= 2.0, I=0.005 to 0.01",C2,Approximate,S61,," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,10.68,25,"(c) K <= 2.0, I=0.005 to 0.01",C2,Approximate,S61,," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,10.67,25,"(c) K <= 2.0, I=0.005 to 0.01",E1ch,Approximate,K2,," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,10.58,25,C=0.02,E3dg,Approximate,D24,," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3,NCC(N)=O,"InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)",pKaH1,7.95,25,I=0.01,E3bg,Approximate,D11,," Other measurements: C19, L34","methane, C-amino-C-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3,NCC(N)=O,"InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)",pKaH1,7.93,24.3,I=0.007,E3ah,Approximate,Z2,," Other measurements: C19, L34","methane, C-amino-C-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3,NCC(N)=O,"InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)",pKaH2,-1.78,<25,I=0.007,O6,Uncertain,G30,," Other measurements: C19, L34","methane, C-amino-C-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3,NCC(N)=O,"InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)",pKaH3,-6.1,<25,I=0.007,O6,Uncertain,G30,," Other measurements: C19, L34","methane, C-amino-C-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin4,NCC(=O)NN,"InChI=1S/C2H7N3O/c3-1-2(6)5-4/h1,3-4H2,(H,5,6)",pKaH1,7.69,25,I=0.05 to 0.2 “mixed” constants,E3bg,Approximate,L47,,,"methane, C-amino-C-hydrazinocarbonyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin4,NCC(=O)NN,"InChI=1S/C2H7N3O/c3-1-2(6)5-4/h1,3-4H2,(H,5,6)",pKaH2,2.38,25,I=0.05 to 0.2 “mixed” constants,E3bg,Approximate,L47,,,"methane, C-amino-C-hydrazinocarbonyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin5,N#CCN,"InChI=1S/C2H4N2/c3-1-2-4/h1,3H2",pKaH1,5.34,25,C=0.01,E3bg,Approximate,S75,,,"methane, aminocyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin5,N#CCN,"InChI=1S/C2H4N2/c3-1-2-4/h1,3H2",pKaH1,5.3,29,I~0.04,E3bg,Uncertain,S60,,,"methane, aminocyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin6,CCOC(OCC)[SiH2]CN,"InChI=1S/C6H17NO2Si/c1-3-8-6(9-4-2)10-5-7/h6H,3-5,7,10H2,1-2H3",pKb,4.8,25,,E3bg,Uncertain,N28,,,"methane, amino(diethoxymethylsilyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,room_temp., -perrin7,CCO[Si](C)(C)CN,"InChI=1S/C5H15NOSi/c1-4-7-8(2,3)5-6/h4-6H2,1-3H3",pKb,3.82,25,,E3bg,Uncertain,N28,,,"methane, amino(ethoxydimethylsilyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,room_temp., -perrin8,CON,"InChI=1S/CH5NO/c1-3-2/h2H2,1H3",pKaH1,4.6,25,"C=0.0025, I=0.05 to 0.3","E3bg, R4",Approximate,B70,, Other measurement: V17,"methane, O-aminohydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin9,CCO[Si](CN)(OCC)OCC,"InChI=1S/C7H19NO3Si/c1-4-9-12(7-8,10-5-2)11-6-3/h4-8H2,1-3H3",pKb,5.57,25,,E3bg,Uncertain,N28,,,"methane, amino(triethoxysilyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,room_temp., -perrin10,C[Si](C)(C)CN,"InChI=1S/C4H13NSi/c1-6(2,3)4-5/h4-5H2,1-3H3",pKaH1,10.96,25,I<0.06,E3ag,Approximate,S62,,,"methane, aminotrimethylsilyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin10,C[Si](C)(C)CN,"InChI=1S/C4H13NSi/c1-6(2,3)4-5/h4-5H2,1-3H3",pKb,3.07,25,I<0.06,E3bg,Uncertain,N28,,,"methane, aminotrimethylsilyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,room_temp., -perrin11,CC(N)=O,"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",pKaH1,-0.63,25,Rate of acid hydrolysis,Kin,Approximate,K14,," For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. - - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin11,CC(N)=O,"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",pKaH1,-0.57,20,Rate of acid hydrolysis,O6,Approximate,K14,," For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. - - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,~20, -perrin11,CC(N)=O,"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",pKaH1,-0.45,19,Rate of acid hydrolysis,Kin,Uncertain,E29,," For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. - - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin11,CC(N)=O,"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",pKaH1,-0.45,50,Rate of acid hydrolysis,Kin,Uncertain,E29,," For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. - - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin11,CC(N)=O,"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",pKaH1,0.37,25,Rate of acid hydrolysis,O6,Uncertain,G30,," For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. - - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin11,CC(N)=O,"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",pKaH2,-1.4,25,Rate of acid hydrolysis,O6,Uncertain,G30,," For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. - - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin11,CC(N)=O,"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",pKa1,15.1,25,Rate of acid hydrolysis,,,B89,," For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. - - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin12,CNCC(N)=O,"InChI=1S/C3H8N2O/c1-5-2-3(4)6/h5H,2H2,1H3,(H2,4,6)",pKaH1,8.31,25,C=0.01,E3bg,Approximate,D10,,,"methane, C-carbamoyl-C-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin13,CN(C)Cl,InChI=1S/C2H6ClN/c1-4(2)3/h1-2H3,pKaH1,0.46,25,"I=0.04 to 0.7, f_BH taken equal to f_HN(CH3)3",O5,Approximate,W13,,,"methane, N-chloro-N-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin14,CC#N,InChI=1S/C2H3N/c1-2-3/h1H3,pKaH1,-4.3,,"In HClO4, glacial acetic solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",O6,Uncertain,L15,,,"methane, cyano-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HClO4 and acetic -perrin15,N#CCNCC#N,"InChI=1S/C4H5N3/c5-1-3-7-4-2-6/h7H,3-4H2",pKaH1,0.2,25,,O6,Uncertain,S75,,,"methane, cyanocyanomethylamino-",['manual_inconsistent'],1,,perrin,,AH,, -perrin16,N#CCC(=O)NN,"InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)",pKaH1,2.34,20,,E3b,Uncertain,A21,,,"methane, C-cyano-C-hydrazinocarbonyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin16,N#CCC(=O)NN,"InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)",pKa1,11.17,20,,E3b,Uncertain,A21,,,"methane, C-cyano-C-hydrazinocarbonyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin17,CN(C)CC#N,"InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3",pKaH1,4.2,29,I=0.03 to 0.05,E3bg,Uncertain,S60,,,"methane, N-cyanomethylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin17,CN(C)CC#N,"InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3",pKaH1,4.1,,I=0.03 to 0.05,,Uncertain,M26,,,"methane, N-cyanomethylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,10.355,0,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,10.128,10,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.907,20,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.692,30,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.477,40,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.27,50,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.752,25,"(m), I=0.1 to 1.5",E1b,Reliable,H31,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.81,25,I<0.012,E1cg,Reliable,M15,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.98,18,C=0.04,E3bg,Approximate,B103,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,10.36,0,(c) K<=2.0,C2,Approximate,S61,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.81,25,I=0.001 to 0.002,C2,Approximate,S61,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKb,4.2,25,(m),"C1, R1b",Approximate,H18,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKb,3.74,25,1000 atm,"C1, R1b",Uncertain,H18,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,1000 (atm),B,, -perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKb,3.36,25,2000 atm,"C1, R1b",Uncertain,H18,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,2000 (atm),B,, -perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKb,3.04,25,3000 atm,"C1, R1b",Uncertain,H18,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,3000 (atm),B,, -perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.784,20,I=0.004,E3dg,Approximate,S27,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,10.389,20,"I=0.004, in 99.6% D2O, deuterium gas electrode",E3d,Approximate,S27,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,D2O -perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,10.41,0,"""Mixed"" constant",E3dg,Uncertain,P10,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin19,CC(=O)N(C)C,InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3,pKaH1,-0.19,<25,,O6,Uncertain,G30,,,"methane, dimethylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin20,CNCC(=O)N(C)C,"InChI=1S/C5H12N2O/c1-6-4-5(8)7(2)3/h6H,4H2,1-3H3",pKaH1,8.82,25,C=0.01,E3bg,Approximate,D10,,,"methane, N,N-dimethylcarbamoyl-C-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin21,CC(=O)NN,"InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)",pKaH1,3.24,24,"I=0.05 to to 0.2, ""mixed"" constant",E3bg,Approximate,L47,,,"methane, hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin22,CNO,"InChI=1S/CH5NO/c1-2-3/h2-3H,1H3",pKaH1,5.96,25,"C=0.0025, I=0.05 to 0.15","E3bg, R4",Approximate,B70,,,"methane, N-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin23,CN(C)O,"InChI=1S/C2H7NO/c1-3(2)4/h4H,1-2H3",pKaH1,5.2,25,"C=0.0025, I=0.05 to 0.25","E3bg, R4",Approximate,B70,,,"methane, N-hydroxy-N-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin24,CNOC,"InChI=1S/C2H7NO/c1-3-4-2/h3H,1-2H3",pKaH1,4.75,25,"C=0.0025, I=0.05 to 0.25","E3bg, R4",Approximate,B70,,,"methane, N-methoxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin25,CON(C)C,InChI=1S/C3H9NO/c1-4(2)5-3/h1-3H3,pKaH1,3.65,25,"C=0.0025, I=0.05 to 0.26","E3bg, R4",Approximate,B70,,,"methane, N-methoxyamino-N-methyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,11.553,0,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,11.229,10,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,10.922,20,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,10.63,30,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,10.352,40,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,10.088,50,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,10.732,25,"(m), I=0.03 to 1.5",E1b,Reliable,H31,," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,11.14,18,C=0.04,E3bg,Approximate,B103,," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,11.6,0,"(c), κ=2.0, I=0.005 to 0.01",C2,Approximate,S61,," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,10.81,25,"(c), κ=2.0, I=0.005 to 0.01",C2,Approximate,S61,," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKb,3.23,25,(m),"C1, R1b",Approximate,H18,," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKb,2.79,25,1000 atm,"C1, R1b",Uncertain,H18,," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,1000 (atm),B,, -perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKb,2.44,25,2000 atm,"C1, R1b",Uncertain,H18,," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,2000 (atm),B,, -perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKb,2.12,25,3000 atm,"C1, R1b",Uncertain,H18,," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,3000 (atm),B,, -perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,11.55,0,"""Mixed"" constant",E3dg,Uncertain,P10,," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin27,CNCC(=O)NC,"InChI=1S/C4H10N2O/c1-5-3-4(7)6-2/h5H,3H2,1-2H3,(H,6,7)",pKaH1,8.24,25,C=0.01,E3bg,Approximate,D10,,,"methane, C-methylamino-(N-methyl)carbamoyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin28,CNC(C)=O,"InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)",pKaH2,-3.7,<25,,O6,Uncertain,G30,,,"methane, methylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin28,CNC(C)=O,"InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)",pKaH1,-0.46,<25,,O6,Uncertain,G30,,,"methane, methylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin29,CC(N)=S,"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",pKaH1,-1.76,25,,O6,Uncertain,R34,,,"methane, thiocarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp., -perrin30,C[Si](C)(C)CN[Si](C)(C)C,"InChI=1S/C7H21NSi2/c1-9(2,3)7-8-10(4,5)6/h8H,7H2,1-6H3",pKaH1,11.4,25,I<0.004,E3ag,Approximate,S62,,,"methane, trimethylsilyl-N-trimethylsilylamino-",['manual_inconsistent'],1,,perrin,,AH,, -perrin30,C[Si](C)(C)CN[Si](C)(C)C,"InChI=1S/C7H21NSi2/c1-9(2,3)7-8-10(4,5)6/h8H,7H2,1-6H3",pKb,3.4,25,I<0.004,E3bg,Uncertain,N28,,,"methane, trimethylsilyl-N-trimethylsilylamino-",['manual_inconsistent'],1,,perrin,,B,room_temp., -perrin31,CN(C)P(=O)(N(C)C)N(C)C,"InChI=1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3",pKaH1,<1.6,25,,E,,F8,,,Phosphoric trisdimethylamide,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin32,C[N+](C)(C)[O-],"InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3",pKaH1,4.6,20,C=0.002 to 0.2,O4,Uncertain,S77,,,Trimethylamine N-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin32,C[N+](C)(C)[O-],"InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3",pKaH1,4.65,20,C=0.002 to 0.2,E,,N31,,,Trimethylamine N-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin33,CC(=O)NCCN,"InChI=1S/C4H10N2O/c1-4(7)6-3-2-5/h2-3,5H2,1H3,(H,6,7)",pKaH1,9.05,25,"I=0.1, ""mixed"" constant",E3dg,Approximate,M24,,,"ethane, 1-acetamido-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin33,CC(=O)NCCN,"InChI=1S/C4H10N2O/c1-4(7)6-3-2-5/h2-3,5H2,1H3,(H,6,7)",pKaH1,9.25,25,C=0.01,E3dg,Approximate,H4,,,"ethane, 1-acetamido-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin34,CCN(CC)CCC(C)=O,"InChI=1S/C8H17NO/c1-4-9(5-2)7-6-8(3)10/h4-7H2,1-3H3",pKaH1,9.04,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"ethane, 1-acetyl-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin35,CC(=O)CCN(C)C,"InChI=1S/C6H13NO/c1-6(8)4-5-7(2)3/h4-5H2,1-3H3",pKaH1,8.37,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"ethane, 1-acetyl-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.807,20,I=0.05 to 0.2,E2b,Reliable,E31,Thermodynamic quantities are derived from the results," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.158,40,I=0.05 to 0.2,E2b,Reliable,E31,Thermodynamic quantities are derived from the results," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.78,18,C=0.05,E3bg,Approximate,B103,," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,11.61,0,(c) κ <= 2.0. I=0.005 to 0.008,C2,Approximate,S61,," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.7,25,(c) κ <= 2.0. I=0.005 to 0.008,C2,Approximate,S61,," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.79,20,"C=0.07, I=0.04 to 0.14","E3ah, R4",Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.67,25,"C=0.07, I=0.04 to 0.14","E3ah, R4",Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.4,35,"C=0.07, I=0.04 to 0.14","E3ah, R4",Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.14,45,"C=0.07, I=0.04 to 0.14","E3ah, R4",Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.75,25,C=0.01,E3dg,Approximate,G21,," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.6,25,c I=0.02,E3dg,Approximate,D24,," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,11.63,0,I not given,E3dg,Uncertain,P10,," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin37,NCCOCCN,InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2,pKaH1,10.2,10,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin37,NCCOCCN,InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2,pKaH2,9.26,10,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin37,NCCOCCN,InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2,pKaH1,9.88,20,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin37,NCCOCCN,InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2,pKaH2,8.94,20,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin37,NCCOCCN,InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2,pKaH1,9.59,30,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin37,NCCOCCN,InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2,pKaH2,8.62,30,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin37,NCCOCCN,InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2,pKaH1,9.33,40,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin37,NCCOCCN,InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2,pKaH2,8.28,40,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH3,4.01,10,I=0.002,E3bg,Uncertain,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,10.22,10,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,9.2,10,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH3,3.7,20,I=0.002,E3bg,Uncertain,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,9.94,20,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,8.88,20,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,9.66,30,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,8.59,30,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH3,3.58,30,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,30 (assumed), -perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,9.4,40,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,8.29,40,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH3,3.46,40,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,9.94,20,"I=0.1, C~0.001, “mixed” constants","E3b, R3g",Approximate,P59,, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,9.13,20,"I=0.1, C~0.001, “mixed” constants","E3b, R3g",Approximate,P59,, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH3,4.34,20,"I=0.1, C~0.001, “mixed” constants","E3b, R3g",Approximate,P59,, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin39,NCCNC(=O)c1ccccc1,"InChI=1S/C9H12N2O/c10-6-7-11-9(12)8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H,11,12)",pKaH1,9.13,25,C=0.01,E3dg,Approximate,H4,,,"ethane, 1-amino-2-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin40,NCCNCc1ccccc1,"InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2",pKaH1,9.41,25,"I=0.1 “mixed” constant. Ref standardized against buffers by E1ch, E3bg",E3bg,Approximate,F37,,,"ethane, 1-amino-2-benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin40,NCCNCc1ccccc1,"InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2",pKaH2,6.48,25,"I=0.1 “mixed” constant. Ref standardized against buffers by E1ch, E3bg",E3bg,Approximate,F37,,,"ethane, 1-amino-2-benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin40,NCCNCc1ccccc1,"InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2",pKaH1,9.8,20,"C=0.01, I=0.1(KCl), “mixed” constants",E3bg,Approximate,H59,,,"ethane, 1-amino-2-benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin40,NCCNCc1ccccc1,"InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2",pKaH2,6.7,20,"C=0.01, I=0.1(KCl), “mixed” constants",E3bg,Approximate,H59,,,"ethane, 1-amino-2-benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH1,10.45,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH2,9.55,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH3,8.28,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH1,9.91,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH2,9,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH3,7.71,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH1,10.29,20,"I=0.1, ""mixed"" constant",E3b,Approximate,A4,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH2,9.59,20,"I=0.1, ""mixed"" constant",E3b,Approximate,A4,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH3,8.56,20,"I=0.1, ""mixed"" constant",E3b,Approximate,A4,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH1,10.44,15,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH2,9.77,15,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH3,8.74,15,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH1,10.13,25,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH2,9.44,25,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH3,8.42,25,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH1,9.85,35,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH2,9.12,35,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH3,8.11,35,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin42,NCCBr,"InChI=1S/C2H6BrN/c3-1-2-4/h1-2,4H2",pKaH1,8.49,24,Neutral molecule cyclizes rapidly,E3ag,Uncertain,G19,," Other measurements: F34, F35","ethane, 1-amino-2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin43,CCCCNCCN,"InChI=1S/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3",pKaH1,10.93,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin43,CCCCNCCN,"InChI=1S/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3",pKaH2,8.11,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin43,CCCCNCCN,"InChI=1S/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3",pKaH1,10.3,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin43,CCCCNCCN,"InChI=1S/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3",pKaH2,7.53,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin44,CC(N)C(N)=O,"InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)",pKaH1,8.02,,"I=0.2, “mixed” constant",E3bg,Uncertain,C19,,,"ethane, 1-amino-1-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin45,N#CCCN,"InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2",pKaH1,7.7,29,I~0.03 to 0.05,E3bg,Uncertain,S60,,,"ethane, 1-amino-2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin46,CCN(CC)CCN,"InChI=1S/C6H16N2/c1-3-8(4-2)6-5-7/h3-7H2,1-2H3",pKaH1,10.02,25,"I=0.25, ""mixed"" constant",E3bg,Approximate,I11,,,"ethane, 1-amino-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin46,CCN(CC)CCN,"InChI=1S/C6H16N2/c1-3-8(4-2)6-5-7/h3-7H2,1-2H3",pKaH2,7.07,25,"I=0.25, ""mixed"" constant",E3bg,Approximate,I11,,,"ethane, 1-amino-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin47,CN(C)CCN,"InChI=1S/C4H12N2/c1-6(2)4-3-5/h3-5H2,1-2H3",pKaH1,9.53,25,"I=0.25, “mixed” constant",E3bg,Approximate,I11,,,"ethane, 1-amino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin47,CN(C)CCN,"InChI=1S/C4H12N2/c1-6(2)4-3-5/h3-5H2,1-2H3",pKaH2,6.63,25,"I=0.25, “mixed” constant",E3bg,Approximate,I11,,,"ethane, 1-amino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin48,CN(C)N=C(N)C(F)(F)F,"InChI=1S/C4H8F3N3/c1-10(2)9-3(8)4(5,6)7/h1-2H3,(H2,8,9)",pKb,10.03,,,,Uncertain,B131,,,"ethane, 1-amino-1-dimethylhydrazono-2-trifluoro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,B,, -perrin49,NCCOCCSCCN,InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2,pKaH1,10.08,10,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-",['manual_no_smiles'],1,,perrin,,AH,, -perrin49,NCCOCCSCCN,InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2,pKaH2,9.14,10,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-",['manual_no_smiles'],1,,perrin,,AH,, -perrin49,NCCOCCSCCN,InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2,pKaH1,9.74,20,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-",['manual_no_smiles'],1,,perrin,,AH,, -perrin49,NCCOCCSCCN,InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2,pKaH2,8.81,20,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-",['manual_no_smiles'],1,,perrin,,AH,, -perrin49,NCCOCCSCCN,InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2,pKaH1,9.46,30,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-",['manual_no_smiles'],1,,perrin,,AH,, -perrin49,NCCOCCSCCN,InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2,pKaH2,8.54,30,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-",['manual_no_smiles'],1,,perrin,,AH,, -perrin49,NCCOCCSCCN,InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2,pKaH1,9.18,40,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-",['manual_no_smiles'],1,,perrin,,AH,, -perrin49,NCCOCCSCCN,InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2,pKaH2,8.24,40,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-",['manual_no_smiles'],1,,perrin,,AH,, -perrin50,CCNCCN,"InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3",pKaH1,11.11,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin50,CCNCCN,"InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3",pKaH2,8.16,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin50,CCNCCN,"InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3",pKaH1,10.56,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin50,CCNCCN,"InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3",pKaH2,7.63,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin50,CCNCCN,"InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3",pKaH1,10.36,25,"I=1.3, ""mixed"" constant",E3bh,Approximate,K9,,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin50,CCNCCN,"InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3",pKaH2,7.42,25,"I=1.3, ""mixed"" constant",E3bh,Approximate,K9,,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin51,NCCNCCNCC(N)CCN,"InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2",pKaH1,9.92,25,,"E3bg, R3f",Approximate,J14,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin51,NCCNCCNCC(N)CCN,"InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2",pKaH2,9.08,25,,"E3bg, R3f",Approximate,J14,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin51,NCCNCCNCC(N)CCN,"InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2",pKaH3,7.87,25,,"E3bg, R3f",Approximate,J14,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin51,NCCNCCNCC(N)CCN,"InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2",pKaH4,4.25,25,,"E3bg, R3f",Approximate,J14,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin51,NCCNCCNCC(N)CCN,"InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2",pKaH5,2.65,25,,"E3bg, R3f",Approximate,J14,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin51,NCCNCCNCC(N)CCN,"InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2",pKaH1,9.9,15,"I=0.15 to, ""mixed"" constant","E3bg, R3g",Approximate,J17,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin51,NCCNCCNCC(N)CCN,"InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2",pKaH2,9.51,15,"I=0.15 to, ""mixed"" constant","E3bg, R3g",Approximate,J17,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin51,NCCNCCNCC(N)CCN,"InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2",pKaH3,8.22,15,"I=0.15 to, ""mixed"" constant","E3bg, R3g",Approximate,J17,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin51,NCCNCCNCC(N)CCN,"InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2",pKaH4,4.94,15,"I=0.15 to, ""mixed"" constant","E3bg, R3g",Approximate,J17,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin51,NCCNCCNCC(N)CCN,"InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2",pKaH5,3.17,15,"I=0.15 to, ""mixed"" constant","E3bg, R3g",Approximate,J17,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin52,NCCNCc1ccco1,"InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2",pKaH1,9.72,20,"C=0.01, I=0.1 ""mixed"" constants",E3bg,Approximate,H58,,,"ethane, 1-amino-2-furfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin52,NCCNCc1ccco1,"InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2",pKaH2,6.2,20,"C=0.01, I=0.1 ""mixed"" constants",E3bg,Approximate,H58,,,"ethane, 1-amino-2-furfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin52,NCCNCc1ccco1,"InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2",pKaH1,9.87,20,"C=0.01, I=1",E3bg,Approximate,H58,,,"ethane, 1-amino-2-furfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin52,NCCNCc1ccco1,"InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2",pKaH2,6.54,20,"C=0.01, I=1",E3bg,Approximate,H58,,,"ethane, 1-amino-2-furfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.51,25,"(c), I=0.015 f_H+ taken equal to f+/-(HCl)",E3bg,Approximate,D6,," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,10.3064,0,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,10.1341,5,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.9654,10,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.8037,15,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.6467,20,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.498,25,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.3485,30,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.2082,35,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.0702,40,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,8.9401,45,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,8.813,50,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.5,25,(m) κ=0.5,"C1, K1c",Reliable,S50,," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.5,22,I=0.01,E3ah,Approximate,H16,," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.4,27,I=0.01,E3ah,Approximate,H16,," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.97,10,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.66,20,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.36,30,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.11,40,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.49,23,I<=0.01,E3bg,Approximate,G20,," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.58,20,I=0.002 to 0.04,E3bh,Approximate,A62,," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.45,25,I=0.002 to 0.04,E3bg,Approximate,G23,," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin54,NCCNCCO,"InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2",pKaH1,9.82,25,"I=1.3, ""mixed"" constants","E3bh, R3f",Approximate,K9,,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin54,NCCNCCO,"InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2",pKaH2,6.83,25,"I=1.3, ""mixed"" constants","E3bh, R3f",Approximate,K9,,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin55,CC(O)CNCCN,"InChI=1S/C5H14N2O/c1-5(8)4-7-3-2-6/h5,7-8H,2-4,6H2,1H3",pKaH1,9.86,25,"I=1.3, ""mixed"" constants","E3bh, R3f",Approximate,K9,,,"ethane, 1-amino-2-(2-hydroxypropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin55,CC(O)CNCCN,"InChI=1S/C5H14N2O/c1-5(8)4-7-3-2-6/h5,7-8H,2-4,6H2,1H3",pKaH2,6.94,25,"I=1.3, ""mixed"" constants","E3bh, R3f",Approximate,K9,,,"ethane, 1-amino-2-(2-hydroxypropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin56,NCCNCCCO,"InChI=1S/C5H14N2O/c6-2-4-7-3-1-5-8/h7-8H,1-6H2",pKaH1,9.67,25,"I=1.3, ""mixed"" constants","E3bh, R3f",Approximate,K9,,,"ethane, 1-amino-2-(3-hydroxypropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin56,NCCNCCCO,"InChI=1S/C5H14N2O/c6-2-4-7-3-1-5-8/h7-8H,1-6H2",pKaH2,6.78,25,"I=1.3, ""mixed"" constants","E3bh, R3f",Approximate,K9,,,"ethane, 1-amino-2-(3-hydroxypropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin57,CC(C)NCCN,"InChI=1S/C5H14N2/c1-5(2)7-4-3-6/h5,7H,3-4,6H2,1-2H3",pKaH1,11.15,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin57,CC(C)NCCN,"InChI=1S/C5H14N2/c1-5(2)7-4-3-6/h5,7H,3-4,6H2,1-2H3",pKaH2,8.3,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin57,CC(C)NCCN,"InChI=1S/C5H14N2/c1-5(2)7-4-3-6/h5,7H,3-4,6H2,1-2H3",pKaH1,10.62,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin57,CC(C)NCCN,"InChI=1S/C5H14N2/c1-5(2)7-4-3-6/h5,7H,3-4,6H2,1-2H3",pKaH2,7.7,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin58,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.35,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin58,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKa1,10.81,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin58,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.35,23,"I=0.06, ""mixed"" constant",O5,Approximate,B52,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin58,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.27,25,"I=0.1, ""mixed"" constants",E3bg,Approximate,F9,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin58,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKa1,10.53,25,"I=0.1, ""mixed"" constants",E3bg,Approximate,F9,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin58,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.05,20,I=0.01,E3dg,Uncertain,D3,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin58,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.35,20,"I=0.1, ""mixed"" constant",O5,Uncertain,D3,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin58,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.2,30,"I=0.1, ""mixed"" constant",O5,Uncertain,D3,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin58,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.05,40,"I=0.1, ""mixed"" constant",O5,Uncertain,D3,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin59,COCCN,"InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3",pKaH1,9.89,10,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,ther measurements: B135,"ethane, 1-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin59,COCCN,"InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3",pKaH1,9.61,20,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,ther measurements: B135,"ethane, 1-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin59,COCCN,"InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3",pKaH1,9.28,30,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,ther measurements: B135,"ethane, 1-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin59,COCCN,"InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3",pKaH1,9.03,40,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,ther measurements: B135,"ethane, 1-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH1,10.44,10,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH2,7.13,10,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH1,10.15,20,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH2,6.86,20,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH1,9.9,30,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH2,6.63,30,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH1,9.61,40,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH2,6.38,40,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH1,10.83,0,"I=0.65, “mixed” constant",E3bg,Approximate,B21,, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH2,8,0,"I=0.65, “mixed” constant",E3bg,Approximate,B21,, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH1,10.4,25,"I=0.65, “mixed” constant",E3bg,Approximate,B21,, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH2,7.56,25,"I=0.65, “mixed” constant",E3bg,Approximate,B21,, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin61,Cc1ccc(CNCCN)cc1,"InChI=1S/C10H16N2/c1-9-2-4-10(5-3-9)8-12-7-6-11/h2-5,12H,6-8,11H2,1H3",pKaH1,9.41,25,"I=0.1, “mixed” constants. Ref standardized against buffers by E1ch",E3bg,Approximate,F37,,,"ethane, 1-amino-2-(p-methyl)benzylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin61,Cc1ccc(CNCCN)cc1,"InChI=1S/C10H16N2/c1-9-2-4-10(5-3-9)8-12-7-6-11/h2-5,12H,6-8,11H2,1H3",pKaH2,6.51,25,"I=0.1, “mixed” constants. Ref standardized against buffers by E1ch",E3bg,Approximate,F37,,,"ethane, 1-amino-2-(p-methyl)benzylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin62,CSCCN,"InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3",pKaH1,9.8,10,I=0.002,E3bg,Approximate,M5,, Other measurement: G34,"ethane, 1-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin62,CSCCN,"InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3",pKaH1,9.49,20,I=0.002,E3bg,Approximate,M5,, Other measurement: G34,"ethane, 1-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin62,CSCCN,"InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3",pKaH1,9.18,30,I=0.002,E3bg,Approximate,M5,, Other measurement: G34,"ethane, 1-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin62,CSCCN,"InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3",pKaH1,8.89,40,I=0.002,E3bg,Approximate,H40,Thermodynamic quantities are derived from the results, Other measurement: G34,"ethane, 1-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin62,CSCCN,"InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3",pKaH1,9.56,20,I=0.15,E3bg,Approximate,H40,Thermodynamic quantities are derived from the results, Other measurement: G34,"ethane, 1-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin63,NCCNc1ccccc1,"InChI=1S/C8H12N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2",pKaH1,9.44,25,"I=0.1, “mixed” constants. Ref standardized against buffers by E1ch",E3bg,Approximate,F37,,,"ethane, 1-amino-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin63,NCCNc1ccccc1,"InChI=1S/C8H12N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2",pKaH2,6.59,25,"I=0.1, “mixed” constants. Ref standardized against buffers by E1ch",E3bg,Approximate,F37,,,"ethane, 1-amino-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin64,CCCNCCN,"InChI=1S/C5H14N2/c1-2-4-7-5-3-6/h7H,2-6H2,1H3",pKaH1,11.04,0,"I=0.65, “mixed” constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin64,CCCNCCN,"InChI=1S/C5H14N2/c1-2-4-7-5-3-6/h7H,2-6H2,1H3",pKaH2,8.24,0,"I=0.65, “mixed” constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin64,CCCNCCN,"InChI=1S/C5H14N2/c1-2-4-7-5-3-6/h7H,2-6H2,1H3",pKaH1,10.34,25,"I=0.65, “mixed” constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin64,CCCNCCN,"InChI=1S/C5H14N2/c1-2-4-7-5-3-6/h7H,2-6H2,1H3",pKaH2,7.54,25,"I=0.65, “mixed” constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin65,NCC(Cl)(Cl)Cl,"InChI=1S/C2H4Cl3N/c3-2(4,5)1-6/h1,6H2",pKaH1,5.47,20,,,,N17,,,"ethane, 1-amino-2,2,2-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin66,NCC(F)(F)F,"InChI=1S/C2H4F3N/c3-2(4,5)1-6/h1,6H2",pKb,8.3,not_stated,C=0.004,E3bg,Uncertain,H44,,,"ethane, 1-amino-2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin67,C[Si](C)(C)CCN,"InChI=1S/C5H15NSi/c1-7(2,3)5-4-6/h4-6H2,1-3H3",pKaH1,10.97,25,I<0.005,E3ag,Approximate,S62,,,"ethane, 1-amino-2-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin68,CCN(CC)CCC(=O)Cc1ccccc1,"InChI=1S/C14H21NO/c1-3-15(4-2)11-10-14(16)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3",pKaH1,9.4,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"ethane, 1-benzylcarbonyl-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin69,CN(C)CCC(=O)Cc1ccccc1,"InChI=1S/C12H17NO/c1-13(2)9-8-12(14)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3",pKaH1,8.3,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"ethane, 1-benzylcarbonyl-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin70,NCCOCCOCCN,InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH1,10.14,10,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1,2-bis(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin70,NCCOCCOCCN,InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH2,9.16,10,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1,2-bis(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin70,NCCOCCOCCN,InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH1,9.88,20,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1,2-bis(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin70,NCCOCCOCCN,InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH2,8.87,20,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1,2-bis(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin70,NCCOCCOCCN,InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH1,9.57,30,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1,2-bis(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin70,NCCOCCOCCN,InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH2,8.6,30,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1,2-bis(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin70,NCCOCCOCCN,InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH1,9.3,40,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1,2-bis(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin70,NCCOCCOCCN,InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH2,8.35,40,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1,2-bis(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH1,9.92,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH2,9.2,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH3,6.67,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20 (assumed), -perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH4,3.32,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20 (assumed), -perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH1,9.92,20,I=0.5,"E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH2,9.25,20,I=0.5,"E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH3,7,20,I=0.5,"E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20 (assumed), -perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH4,3.85,20,I=0.5,"E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20 (assumed), -perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH1,9.99,30,"I=0.4, “mixed” constants","E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH2,9.36,30,"I=0.4, “mixed” constants","E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH3,7.01,30,"I=0.4, “mixed” constants","E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,30 (assumed), -perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH4,3.89,30,"I=0.4, “mixed” constants","E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,30 (assumed), -perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH1,9.76,30,I=0.5,"E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH2,9.14,30,I=0.5,"E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH3,6.79,30,I=0.5,"E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,30 (assumed), -perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH4,3.76,30,I=0.5,"E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,30 (assumed), -perrin72,NCCSCCSCCN,InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH1,9.93,10,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin72,NCCSCCSCCN,InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH2,9,10,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin72,NCCSCCSCCN,InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH1,9.62,20,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin72,NCCSCCSCCN,InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH2,8.69,20,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin72,NCCSCCSCCN,InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH1,9.31,30,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin72,NCCSCCSCCN,InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH2,8.43,30,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin72,NCCSCCSCCN,InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH1,9.03,40,,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin72,NCCSCCSCCN,InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH2,8.08,40,,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin73,CCN(CCCl)CCCl,"InChI=1S/C6H13Cl2N/c1-2-9(5-3-7)6-4-8/h2-6H2,1H3",pKaH1,6.78,0,I=0.0025,E3bg,Approximate,C42,,,"ethane, bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin73,CCN(CCCl)CCCl,"InChI=1S/C6H13Cl2N/c1-2-9(5-3-7)6-4-8/h2-6H2,1H3",pKaH1,6.55,25,I=0.0025,E3bg,Approximate,C42,,,"ethane, bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin74,COCCN(CCCl)CCCl,"InChI=1S/C7H15Cl2NO/c1-11-7-6-10(4-2-8)5-3-9/h2-7H2,1H3",pKaH1,5.71,0,I=0.0015,E3bg,Approximate,C42,,,"ethane, 1-bis(2-chloroethyl)amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin74,COCCN(CCCl)CCCl,"InChI=1S/C7H15Cl2NO/c1-11-7-6-10(4-2-8)5-3-9/h2-7H2,1H3",pKaH1,5.45,25,I=0.0015,E3bg,Approximate,C42,,,"ethane, 1-bis(2-chloroethyl)amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin75,NCCN(CCN)CCN(CCN)CCN,InChI=1S/C10H28N6/c11-1-5-15(6-2-12)9-10-16(7-3-13)8-4-14/h1-14H2,pKaH1,10.2,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Approximate,S32,,,"ethane, 1,2-bis(di-2-aminoethylamino)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin75,NCCN(CCN)CCN(CCN)CCN,InChI=1S/C10H28N6/c11-1-5-15(6-2-12)9-10-16(7-3-13)8-4-14/h1-14H2,pKaH2,9.7,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Approximate,S32,,,"ethane, 1,2-bis(di-2-aminoethylamino)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin75,NCCN(CCN)CCN(CCN)CCN,InChI=1S/C10H28N6/c11-1-5-15(6-2-12)9-10-16(7-3-13)8-4-14/h1-14H2,pKaH3,9.14,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Approximate,S32,,,"ethane, 1,2-bis(di-2-aminoethylamino)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin75,NCCN(CCN)CCN(CCN)CCN,InChI=1S/C10H28N6/c11-1-5-15(6-2-12)9-10-16(7-3-13)8-4-14/h1-14H2,pKaH4,8.56,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Approximate,S32,,,"ethane, 1,2-bis(di-2-aminoethylamino)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin76,CCCCNCCNCCCC,"InChI=1S/C10H24N2/c1-3-5-7-11-9-10-12-8-6-4-2/h11-12H,3-10H2,1-2H3",pKaH1,10.93,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisbutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin76,CCCCNCCNCCCC,"InChI=1S/C10H24N2/c1-3-5-7-11-9-10-12-8-6-4-2/h11-12H,3-10H2,1-2H3",pKaH2,8.18,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisbutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin76,CCCCNCCNCCCC,"InChI=1S/C10H24N2/c1-3-5-7-11-9-10-12-8-6-4-2/h11-12H,3-10H2,1-2H3",pKaH1,10.19,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisbutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin76,CCCCNCCNCCCC,"InChI=1S/C10H24N2/c1-3-5-7-11-9-10-12-8-6-4-2/h11-12H,3-10H2,1-2H3",pKaH2,7.46,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisbutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin77,CCN(CCC#N)CCC#N,"InChI=1S/C8H13N3/c1-2-11(7-3-5-9)8-4-6-10/h2-4,7-8H2,1H3",pKaH1,4.55,25,C=0.01,E3bg,Approximate,S75,,,"ethane, bis(2-cyanoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin78,CCN(CC#N)CC#N,"InChI=1S/C6H9N3/c1-2-9(5-3-7)6-4-8/h2,5-6H2,1H3",pKaH1,-0.6,25,,O6,Uncertain,S75,,,"ethane, bis(cyanomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin79,CCN(CC)CCN(CC)CC,"InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3",pKaH1,9.55,25,C=0.005,E3bg,Approximate,G8,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin79,CCN(CC)CCN(CC)CC,"InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3",pKaH2,6.18,25,C=0.005,E3bg,Uncertain,G8,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), -perrin79,CCN(CC)CCN(CC)CC,"InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3",pKaH1,9.52,25,C=0.01,E3bg,Approximate,G2,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin79,CCN(CC)CCN(CC)CC,"InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3",pKaH2,6.76,25,C=0.01,E3bg,Uncertain,G2,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), -perrin79,CCN(CC)CCN(CC)CC,"InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3",pKaH1,9.3,25,C=0.0004,E3bg,Uncertain,G3,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin79,CCN(CC)CCN(CC)CC,"InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3",pKaH2,6.65,25,C=0.0004,E3bg,Uncertain,G3,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin80,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,"InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3",pKaH1,8.84,25,"C=0.01, I=0.5, “mixed” constants",E3bg,Approximate,H14,,,"ethane, 1,2-bis(di-2-hydroxypropylamino)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin80,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,"InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3",pKaH2,4.33,25,"C=0.01, I=0.5, “mixed” constants",E3bg,Approximate,H14,,,"ethane, 1,2-bis(di-2-hydroxypropylamino)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin81,CC(=O)OCCN,"InChI=1S/C4H9NO2/c1-4(6)7-3-2-5/h2-3,5H2,1H3",pKaH1,8.6,25,"I=0.1, ""mixed"" constant",E3ag,Uncertain,P43,,,"ethane, 1-acetoxy-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp., -perrin81,CC(=O)OCCN,"InChI=1S/C4H9NO2/c1-4(6)7-3-2-5/h2-3,5H2,1H3",pKaH1,9.1,25,"I=0.1, ""mixed"" constant",E3ag,Uncertain,M25,,,"ethane, 1-acetoxy-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin82,CN(C)CCN(C)C,"InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3",pKaH1,9.1,22,C=0.03,E3bg,Uncertain,R33,,,"ethane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin82,CN(C)CCN(C)C,"InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3",pKaH2,5.7,22,C=0.03,E3bg,Uncertain,R33,,,"ethane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin82,CN(C)CCN(C)C,"InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3",pKaH1,8.97,30,"C=0.01, I=0.5, ""mixed"" constants",E3bg,Approximate,S65,,,"ethane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin82,CN(C)CCN(C)C,"InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3",pKaH2,5.85,30,"C=0.01, I=0.5, ""mixed"" constants",E3bg,Approximate,S65,,,"ethane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin83,CN(C)CCN(C)CCN(C)CCN(C)C,"InChI=1S/C12H30N4/c1-13(2)7-9-15(5)11-12-16(6)10-8-14(3)4/h7-12H2,1-6H3",pKaH1,9.2,22,C=0.03,E3bg,Uncertain,R33,,,"ethane, 1,2-bis(2-dimethylamino)ethylmethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin83,CN(C)CCN(C)CCN(C)CCN(C)C,"InChI=1S/C12H30N4/c1-13(2)7-9-15(5)11-12-16(6)10-8-14(3)4/h7-12H2,1-6H3",pKaH2,8.2,22,C=0.03,E3bg,Uncertain,R33,,,"ethane, 1,2-bis(2-dimethylamino)ethylmethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin83,CN(C)CCN(C)CCN(C)CCN(C)C,"InChI=1S/C12H30N4/c1-13(2)7-9-15(5)11-12-16(6)10-8-14(3)4/h7-12H2,1-6H3",pKaH3,4.8,22,C=0.03,E3bg,Uncertain,R33,,,"ethane, 1,2-bis(2-dimethylamino)ethylmethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin83,CN(C)CCN(C)CCN(C)CCN(C)C,"InChI=1S/C12H30N4/c1-13(2)7-9-15(5)11-12-16(6)10-8-14(3)4/h7-12H2,1-6H3",pKaH4,<=2,22,C=0.03,E3bg,Uncertain,R33,,,"ethane, 1,2-bis(2-dimethylamino)ethylmethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin84,CCNCCNCC,"InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3",pKaH1,11.06,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin84,CCNCCNCC,"InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3",pKaH2,8.53,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin84,CCNCCNCC,"InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3",pKaH1,10.46,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin84,CCNCCNCC,"InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3",pKaH2,7.7,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin85,c1coc(CNCCNCc2ccco2)c1,"InChI=1S/C12H16N2O2/c1-3-11(15-7-1)9-13-5-6-14-10-12-4-2-8-16-12/h1-4,7-8,13-14H,5-6,9-10H2",pKaH1,8.61,20,"C=0.01, I=0.1, ""mixed"" constants",E3ag,Approximate,H58,,,"ethane, 1,2-bisfurfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin85,c1coc(CNCCNCc2ccco2)c1,"InChI=1S/C12H16N2O2/c1-3-11(15-7-1)9-13-5-6-14-10-12-4-2-8-16-12/h1-4,7-8,13-14H,5-6,9-10H2",pKaH2,5.74,20,"C=0.01, I=0.1, ""mixed"" constants",E3ag,Approximate,H58,,,"ethane, 1,2-bisfurfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin86,NCC(=O)NCCNC(=O)CN,"InChI=1S/C6H14N4O2/c7-3-5(11)9-1-2-10-6(12)4-8/h1-4,7-8H2,(H,9,11)(H,10,12)",pKaH1,8.35,25,"C=0.02, I=1, ""mixed"" constants",E3bg,Approximate,C18,,,"ethane, 1,2-bisglycylamido-",['manual_no_smiles'],1,,perrin,,AH,, -perrin86,NCC(=O)NCCNC(=O)CN,"InChI=1S/C6H14N4O2/c7-3-5(11)9-1-2-10-6(12)4-8/h1-4,7-8H2,(H,9,11)(H,10,12)",pKaH2,7.63,25,"C=0.02, I=1, ""mixed"" constants",E3bg,Approximate,C18,,,"ethane, 1,2-bisglycylamido-",['manual_no_smiles'],1,,perrin,,AH,, -perrin87,CC(C)NCCNC(C)C,"InChI=1S/C8H20N2/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3",pKaH1,11.12,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin87,CC(C)NCCNC(C)C,"InChI=1S/C8H20N2/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3",pKaH2,8.26,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin87,CC(C)NCCNC(C)C,"InChI=1S/C8H20N2/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3",pKaH1,10.4,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin87,CC(C)NCCNC(C)C,"InChI=1S/C8H20N2/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3",pKaH2,7.59,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin88,CNCCNC,"InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3",pKaH1,10.16,25,"I=0.25, ""mixed"" constants",E3bg,Approximate,I11,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin88,CNCCNC,"InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3",pKaH2,7.4,25,"I=0.25, ""mixed"" constants",E3bg,Approximate,I11,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin88,CNCCNC,"InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3",pKaH1,10.89,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin88,CNCCNC,"InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3",pKaH2,8.3,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin88,CNCCNC,"InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3",pKaH1,10.29,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin88,CNCCNC,"InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3",pKaH2,7.47,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin89,CCCNCCNCCC,"InChI=1S/C8H20N2/c1-3-5-9-7-8-10-6-4-2/h9-10H,3-8H2,1-2H3",pKaH1,10.97,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bispropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin89,CCCNCCNCCC,"InChI=1S/C8H20N2/c1-3-5-9-7-8-10-6-4-2/h9-10H,3-8H2,1-2H3",pKaH2,8.14,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bispropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin89,CCCNCCNCCC,"InChI=1S/C8H20N2/c1-3-5-9-7-8-10-6-4-2/h9-10H,3-8H2,1-2H3",pKaH1,10.27,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bispropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin89,CCCNCCNCCC,"InChI=1S/C8H20N2/c1-3-5-9-7-8-10-6-4-2/h9-10H,3-8H2,1-2H3",pKaH2,7.53,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bispropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin90,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1,"InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3",pKaH1,8.64,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"ethane, 1-(p-bromobenzhydryloxy)-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin91,CCC(N)=O,"InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)",pKaH1,-0.49,20,,O6,Approximate,K14,,,"ethane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,~20, -perrin92,ClCCN(CCCl)CCCl,InChI=1S/C6H12Cl3N/c7-1-4-10(5-2-8)6-3-9/h1-6H2,pKaH1,4.64,0,I=0.001,E3bg,Approximate,C42,,,"ethane, 1-chloro-2-(bis-2-chloroethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin92,ClCCN(CCCl)CCCl,InChI=1S/C6H12Cl3N/c7-1-4-10(5-2-8)6-3-9/h1-6H2,pKaH1,4.37,25,I=0.001,E3bg,Approximate,C42,,,"ethane, 1-chloro-2-(bis-2-chloroethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin93,CN(CCCl)CCCl,"InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3",pKaH1,6.76,0,I=0.0025,E3bg,Approximate,C42,,,"ethane, 1-chloro-2-(N-chloroethylmethyl)amino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin93,CN(CCCl)CCCl,"InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3",pKaH1,6.43,25,I=0.0025,E3bg,Approximate,C42,,,"ethane, 1-chloro-2-(N-chloroethylmethyl)amino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin93,CN(CCCl)CCCl,"InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3",pKaH1,6.1,,Neutral molecule hydrolyses rapidly,Rapid O2,Uncertain,H21,,,"ethane, 1-chloro-2-(N-chloroethylmethyl)amino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin94,CCN(CC)CCCl,"InChI=1S/C6H14ClN/c1-3-8(4-2)6-5-7/h3-6H2,1-2H3",pKaH1,9.16,0,I=0.0025,E3bg,Approximate,C42,,,"ethane, 1-chloro-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin94,CCN(CC)CCCl,"InChI=1S/C6H14ClN/c1-3-8(4-2)6-5-7/h3-6H2,1-2H3",pKaH1,8.8,25,I=0.0025,E3bg,Approximate,C42,,,"ethane, 1-chloro-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin95,CCN(Cl)CC,"InChI=1S/C4H10ClN/c1-3-6(5)4-2/h3-4H2,1-2H3",pKaH1,1.02,25,"I=0.02 to 0.2, f_HB+ taken equal f for HN(CH3)3+",O5,Approximate,W13,,,"ethane, N-chloro-N-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin96,OCCCNCCCl,"InChI=1S/C5H12ClNO/c6-2-4-7-3-1-5-8/h7-8H,1-5H2",pKaH1,7.81,0,I=0.0025,E3bg,Approximate,C42,,,"ethane, 1-chloro-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin96,OCCCNCCCl,"InChI=1S/C5H12ClNO/c6-2-4-7-3-1-5-8/h7-8H,1-5H2",pKaH1,7.48,25,I=0.0025,E3bg,Approximate,C42,,,"ethane, 1-chloro-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin97,N#CCCN(CCC#N)CCC#N,"InChI=1S/C9H12N4/c10-4-1-7-13(8-2-5-11)9-3-6-12/h1-3,7-9H2",pKaH1,1.1,25,,O6,Uncertain,S75,,,"ethane, 1-cyano-2-(bis-2-cyanoethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin98,N#CCCNCCC#N,"InChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2",pKaH1,5.26,25,C=0.01,E3bg,Approximate,S75,,,"ethane, 1-cyano-2-(2-cyanoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin98,N#CCCNCCC#N,"InChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2",pKaH1,5.2,29,I=0.03 to 0.05,E3bg,Uncertain,S60,,,"ethane, 1-cyano-2-(2-cyanoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin99,CCN(CC)CCC#N,"InChI=1S/C7H14N2/c1-3-9(4-2)7-5-6-8/h3-5,7H2,1-2H3",pKaH1,7.6,29,I~0.03 to 0.05,E3bg,Uncertain,S60,,,"ethane, 1-cyano-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin99,CCN(CC)CCC#N,"InChI=1S/C7H14N2/c1-3-9(4-2)7-5-6-8/h3-5,7H2,1-2H3",pKaH1,7.65,25,I=0.01,E3bg,Approximate,S75,,,"ethane, 1-cyano-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin100,CN(C)CCC#N,"InChI=1S/C5H10N2/c1-7(2)5-3-4-6/h3,5H2,1-2H3",pKaH1,7,29,I~0.03 to 0.05,E3bg,Uncertain,S60,,,"ethane, 1-cyano-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin101,CCN(C#N)CC,"InChI=1S/C5H10N2/c1-3-7(4-2)5-6/h3-4H2,1-2H3",pKaH1,-2,25,,O6,Uncertain,S75,,,"ethane, N-cyano-N-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin102,CC(C)NCCC#N,"InChI=1S/C6H12N2/c1-6(2)8-5-3-4-7/h6,8H,3,5H2,1-2H3",pKaH1,8,29,I~0.03 to 0.05,E3bg,Uncertain,S60,,,"ethane, 1-cyano-2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin103,CCN(CC)CC#N,"InChI=1S/C6H12N2/c1-3-8(4-2)6-5-7/h3-4,6H2,1-2H3",pKaH1,4.55,25,C=0.01,E3bg,Approximate,S75,,,"ethane, N-cyanomethyl-N-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin103,CCN(CC)CC#N,"InChI=1S/C6H12N2/c1-3-8(4-2)6-5-7/h3-4,6H2,1-2H3",pKaH1,4.5,29,I~0.03 to 0.05,E3bg,Uncertain,S60,,,"ethane, N-cyanomethyl-N-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,10.712,0,I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2),E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,7.564,0,I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2),E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,10.383,10,I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2),E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,7.266,10,I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2),E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,10.075,20,I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2),E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,6.985,20,I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2),E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.928,25,(Interpolated),E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,6.848,25,(Interpolated),E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.784,30,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,6.718,30,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.51,40,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,6.463,40,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.252,50,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,6.221,50,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.005,60,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,5.99,60,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,10.24,18,"I=0.05 (pk1), =0.013 to 0.029 (pK2)",E3bg,Approximate,B103,," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,7.03,18,"I=0.05 (pk1), =0.013 to 0.029 (pK2)",E3bg,Approximate,B103,," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,10.39,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,7.28,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,10.09,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,7,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.81,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,6.79,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.53,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,6.5,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.87,25,C=0.005,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,6.8,25,C=0.005,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,10.73,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,7.98,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,10.18,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,7.47,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin105,NC(=NO)C(N)=NO,"InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)",pKaH1,2.98,25,"C=0.005, I~0.006",E3bg,Approximate,P8,,,"ethane, 1,2-diamino-1,2-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin105,NC(=NO)C(N)=NO,"InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)",pKaH1,2.95,20,C=0.03,E3bg,Approximate,W19,,,"ethane, 1,2-diamino-1,2-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin105,NC(=NO)C(N)=NO,"InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)",pKa1,11.37,20,C=0.03,E3bg,Uncertain,W19,,,"ethane, 1,2-diamino-1,2-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), -perrin105,NC(=NO)C(N)=NO,"InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)",pKaH1,2.96,20,"C=0.0001, I=0.1",O1,Approximate,W19,,,"ethane, 1,2-diamino-1,2-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin105,NC(=NO)C(N)=NO,"InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)",pKa1,11.31,20,"C=0.0001, I=0.1",O1,Uncertain,W19,,,"ethane, 1,2-diamino-1,2-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), -perrin106,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,11.48,0,"""Mixed"" constant",E3dg,Uncertain,P10,," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin106,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,11.01,18,I=0.011 to 0.019,E3bg,Approximate,B103,," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin106,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,11.43,0,(c) κ <= 2.0,C2,Approximate,S61,," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin106,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.75,25,I=0.003 to 0.005,C2,Approximate,S61,," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin106,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.78,20,"C=0.04, I=0.01 to 0.14",E3ah,Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin106,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.67,25,"C=0.04, I=0.01 to 0.14",E3ah,Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin106,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.45,35,"C=0.04, I=0.01 to 0.14",E3ah,Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin106,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.21,45,"C=0.04, I=0.01 to 0.14",E3ah,Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin106,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.8,25,I=0.005,E3b,Uncertain,G2,," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin107,CCOC(CN(CC)CC)N(CC)CC,"InChI=1S/C12H28N2O/c1-6-13(7-2)11-12(15-10-5)14(8-3)9-4/h12H,6-11H2,1-5H3",pKaH1,10.11,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-diethylamino-2-diethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin107,CCOC(CN(CC)CC)N(CC)CC,"InChI=1S/C12H28N2O/c1-6-13(7-2)11-12(15-10-5)14(8-3)9-4/h12H,6-11H2,1-5H3",pKaH2,8.61,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-diethylamino-2-diethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin108,CCN(CC)CCOCCN(C)C,"InChI=1S/C10H24N2O/c1-5-12(6-2)8-10-13-9-7-11(3)4/h5-10H2,1-4H3",pKaH1,10.17,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"Ethane, 1-diethylamino-2-dimethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin108,CCN(CC)CCOCCN(C)C,"InChI=1S/C10H24N2O/c1-5-12(6-2)8-10-13-9-7-11(3)4/h5-10H2,1-4H3",pKaH2,8.38,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"Ethane, 1-diethylamino-2-dimethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin109,CCN(CC)CCC(=O)C(c1ccccc1)c1ccccc1,"InChI=1S/C20H25NO/c1-3-21(4-2)16-15-19(22)20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,20H,3-4,15-16H2,1-2H3",pKaH1,9.55,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"ethane, 1-diethylamino-2-diphenylmethylcarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin110,CCN(C)CCOCCN(CC)CC,"InChI=1S/C11H26N2O/c1-5-12(4)8-10-14-11-9-13(6-2)7-3/h5-11H2,1-4H3",pKaH1,10.12,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-diethylamino-2-ethylmethylaminoethoxy-",['manual_inconsistent'],1,,perrin,,AH,, -perrin110,CCN(C)CCOCCN(CC)CC,"InChI=1S/C11H26N2O/c1-5-12(4)8-10-14-11-9-13(6-2)7-3/h5-11H2,1-4H3",pKaH2,8.46,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-diethylamino-2-ethylmethylaminoethoxy-",['manual_inconsistent'],1,,perrin,,AH,, -perrin111,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,9.87,20,C=0.05,E3bh,Approximate,A61,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin112,CCN(C)C,"InChI=1S/C4H11N/c1-4-5(2)3/h4H2,1-3H3",pKaH1,10.16,20,,C,,H23,,,"ethane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin113,CN(C)CCOCCN(C)C,"InChI=1S/C8H20N2O/c1-9(2)5-7-11-8-6-10(3)4/h5-8H2,1-4H3",pKaH1,9.77,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-dimethylamino-2-dimethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin113,CN(C)CCOCCN(C)C,"InChI=1S/C8H20N2O/c1-9(2)5-7-11-8-6-10(3)4/h5-8H2,1-4H3",pKaH2,8.19,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-dimethylamino-2-dimethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin114,CN(C)CCN(C)CCN(C)C,"InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3",pKaH1,9.4,22,"C=0.03, ""mixed"" constants","E3bg, R3b",Uncertain,R33,,,"ethane, 1-dimethylamino-2-(2-dimethylamino)ethylmethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin114,CN(C)CCN(C)CCN(C)C,"InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3",pKaH2,8.4,22,"C=0.03, ""mixed"" constants","E3bg, R3b",Uncertain,R33,,,"ethane, 1-dimethylamino-2-(2-dimethylamino)ethylmethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin114,CN(C)CCN(C)CCN(C)C,"InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3",pKaH3,2.4,22,"C=0.03, ""mixed"" constants","E3bg, R3b",Uncertain,R33,,,"ethane, 1-dimethylamino-2-(2-dimethylamino)ethylmethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin115,CN(C)CCC(=O)C(c1ccccc1)c1ccccc1,"InChI=1S/C18H21NO/c1-19(2)14-13-17(20)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,18H,13-14H2,1-2H3",pKaH1,8.71,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"ethane, 1-dimethylamino-2-diphenylmethylcarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin116,CCN(CC)CCOCN(C)C,"InChI=1S/C9H22N2O/c1-5-11(6-2)7-8-12-9-10(3)4/h5-9H2,1-4H3",pKaH1,9.62,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-dimethylamino-2-ethylmethylaminoethoxy-",['manual_inconsistent'],1,,perrin,,AH,, -perrin116,CCN(CC)CCOCN(C)C,"InChI=1S/C9H22N2O/c1-5-11(6-2)7-8-12-9-10(3)4/h5-9H2,1-4H3",pKaH2,7.94,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-dimethylamino-2-ethylmethylaminoethoxy-",['manual_inconsistent'],1,,perrin,,AH,, -perrin117,CN(C)CCO,"InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3",pKaH1,9.31,20,C=0.05,E3bh,Approximate,A61,,,"ethane, 1-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin118,CNCCOC(c1ccccc1)c1ccccc1,"InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3",pKaH1,9.67,0,"I=0.6, ""mixed"" constant",E3bg,Approximate,A64,,,"ethane, 1-diphenylmethoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin118,CNCCOC(c1ccccc1)c1ccccc1,"InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3",pKaH1,9.12,25,"I=0.6, ""mixed"" constant",E3bg,Approximate,A64,,,"ethane, 1-diphenylmethoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin118,CNCCOC(c1ccccc1)c1ccccc1,"InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3",pKaH1,9,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"ethane, 1-diphenylmethoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin118,CNCCOC(c1ccccc1)c1ccccc1,"InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3",pKaH1,8.98,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"ethane, 1-diphenylmethoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,11.09,20,(c) I=0.05 to 40,E2b,Reliable,E31,Thermodynamic quantities are derived from the results," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,10.489,40,(c) I=0.05 to 40,E2b,Reliable,E31,Thermodynamic quantities are derived from the results," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,11.35,18,C=0.04,E3bg,Approximate,B103,," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,11.88,0,"(c) κ<=2.0, I=0.006 to 0.008",C2,Approximate,S61,," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,11.04,25,"(c) κ<=2.0, I=0.006 to 0.008",C2,Approximate,S61,," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,10.98,25,I=0.01,E3bh,Approximate,H16,," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,11.11,20,C=0.04,E3ah,Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,10.98,25,C=0.04,E3ah,Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,10.76,35,C=0.04,E3ah,Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,10.5,45,C=0.04,E3ah,Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,11.88,0,C=0.04,E3dg,Uncertain,P10,," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,11.16,25,C=0.01,E3dg,,G21,," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin120,CCN(C)CC,"InChI=1S/C5H13N/c1-4-6(3)5-2/h4-5H2,1-3H3",pKaH1,10.46,20,,C,,H23,,,"ethane, N-ethyl-N-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,8.2906,0,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,8.1734,5,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,8.0674,10,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.9632,15,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.8611,20,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.7624,25,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.6661,30,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.5707,35,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.4773,40,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.3875,45,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.2992,50,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.87,20,"(m), I=0.005 to 0.1 -From ref and extrapolation to m=0",E1ch,,B34,, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.77,25,"(m), I=0.005 to 0.1 -From ref and extrapolation to m=0",E1ch,,B34,, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.68,30,"(m), I=0.005 to 0.1 -From ref and extrapolation to m=0",E1ch,,B34,, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.82,22,I=0.01,E3ah,Approximate,H16,, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.75,26,I=0.01,E3ah,Approximate,H16,, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.82,20,I=0.002 to 0.04,E3bh,Approximate,A62,, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.92,23,I=0.01,E3dh,Approximate,H16,, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.97,20,I=0.002 to 0.04,E3bh,Approximate,A62,, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,9.55,0,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,9.404,5,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,9.268,10,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,9.133,15,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,9.005,20,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.883,25,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.759,30,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.632,35,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.518,40,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.406,45,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.297,50,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.96,25,"(m), I=0.009 to 0.1",,,C28,, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin123,CN(CCO)CCO,"InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3",pKaH1,8.52,25,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"ethane, 1-hydroxy-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin123,CN(CCO)CCO,"InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3",pKaH1,8.31,35,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"ethane, 1-hydroxy-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin123,CN(CCO)CCO,"InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3",pKaH1,8.13,45,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"ethane, 1-hydroxy-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin123,CN(CCO)CCO,"InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3",pKaH1,7.87,60,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"ethane, 1-hydroxy-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin123,CN(CCO)CCO,"InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3",pKaH1,8.3,,C=0.005 to 0.1,O2,Uncertain,H21,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKaH1,<1,20,(c),E3bg,,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa2,10.89,20,(c),E3bg,Approximate,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.837,5,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.832,10,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.831,15,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.833,20,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.838,25,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.845,30,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.853,35,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.865,40,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.879,45,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.891,50,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa2,10.33,25,"I=0.03, fH+ taken = f+/-(HCl)",E3bg,Approximate,D6,,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin125,NCCOS(=O)(=O)O,"InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)",pKaH1,9.135,25,"I=0.014, fH+ taken=f+/-(HCl)",E3bg,Reliable,D6,,,2-Aminoethyl hydrogen sulphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin126,NCCSCCO,"InChI=1S/C4H11NOS/c5-1-3-7-4-2-6/h6H,1-5H2",pKaH1,9.71,10,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"amino-2'-hydroxy-diethyl, sulphide-",['manual_no_smiles'],1,,perrin,,AH,, -perrin126,NCCSCCO,"InChI=1S/C4H11NOS/c5-1-3-7-4-2-6/h6H,1-5H2",pKaH1,9.41,20,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"amino-2'-hydroxy-diethyl, sulphide-",['manual_no_smiles'],1,,perrin,,AH,, -perrin126,NCCSCCO,"InChI=1S/C4H11NOS/c5-1-3-7-4-2-6/h6H,1-5H2",pKaH1,9.12,30,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"amino-2'-hydroxy-diethyl, sulphide-",['manual_no_smiles'],1,,perrin,,AH,, -perrin126,NCCSCCO,"InChI=1S/C4H11NOS/c5-1-3-7-4-2-6/h6H,1-5H2",pKaH1,8.85,40,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"amino-2'-hydroxy-diethyl, sulphide-",['manual_no_smiles'],1,,perrin,,AH,, -perrin127,NCCSSCCN,InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2,pKaH1,9.16,20,I=0.15,E3bg,Uncertain,H38,,,Bis(2-aminoethyl)disulphide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin127,NCCSSCCN,InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2,pKaH2,8.82,20,I=0.15,E3bg,Uncertain,H38,,,Bis(2-aminoethyl)disulphide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin128,CN(C)C(CSCC(N(C)C)N(C)C)N(C)C,"InChI=1S/C12H30N4S/c1-13(2)11(14(3)4)9-17-10-12(15(5)6)16(7)8/h11-12H,9-10H2,1-8H3",pKaH1,9.1,22,C=0.03,"E3bg, R3b",Uncertain,R33,,,Bisdimethylaminoethyl sulphide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin128,CN(C)C(CSCC(N(C)C)N(C)C)N(C)C,"InChI=1S/C12H30N4S/c1-13(2)11(14(3)4)9-17-10-12(15(5)6)16(7)8/h11-12H,9-10H2,1-8H3",pKaH2,8,22,C=0.03,"E3bg, R3b",Uncertain,R33,,,Bisdimethylaminoethyl sulphide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin129,NCCSSCCN,InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2,pKaH1,9.58,30,"I=1, “mixed” constants",E3bg,Uncertain,G34,,,"2,2'-Diaminodiethyl, disulphide-",['manual_no_smiles'],1,,perrin,,AH,, -perrin129,NCCSSCCN,InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2,pKaH2,8.82,30,"I=1, “mixed” constants",E3bg,Uncertain,G34,,,"2,2'-Diaminodiethyl, disulphide-",['manual_no_smiles'],1,,perrin,,AH,, -perrin130,NCCSCCN,InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2,pKaH1,10.65,0,"I=1, “mixed” constants",E3bg,Uncertain,G34,,,"2,2'-Diaminodiethyl sulphide",['manual_no_smiles'],1,,perrin,,AH,, -perrin130,NCCSCCN,InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2,pKaH2,9.81,0,"I=1, “mixed” constants",E3bg,Uncertain,G34,,,"2,2'-Diaminodiethyl sulphide",['manual_no_smiles'],1,,perrin,,AH,, -perrin130,NCCSCCN,InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2,pKaH1,9.64,30,"I=1, “mixed” constants",E3bg,Uncertain,G34,,,"2,2'-Diaminodiethyl sulphide",['manual_no_smiles'],1,,perrin,,AH,, -perrin130,NCCSCCN,InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2,pKaH2,8.84,30,"I=1, “mixed” constants",E3bg,Uncertain,G34,,,"2,2'-Diaminodiethyl sulphide",['manual_no_smiles'],1,,perrin,,AH,, -perrin130,NCCSCCN,InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2,pKaH1,9.11,50,"I=1, “mixed” constants",E3bg,Uncertain,G34,,,"2,2'-Diaminodiethyl sulphide",['manual_no_smiles'],1,,perrin,,AH,, -perrin130,NCCSCCN,InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2,pKaH2,8.28,50,"I=1, “mixed” constants",E3bg,Uncertain,G34,,,"2,2'-Diaminodiethyl sulphide",['manual_no_smiles'],1,,perrin,,AH,, -perrin131,C[N+]([O-])(CCCl)CCCl,"InChI=1S/C5H11Cl2NO/c1-8(9,4-2-6)5-3-7/h2-5H2,1H3",pKaH1,3.23,37,,,,A79,,,Methylbis(2-chloroethyl)amine N-oxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin133,CC[N+]([O-])(CC)CC,"InChI=1S/C6H15NO/c1-4-7(8,5-2)6-3/h4-6H2,1-3H3",pKaH1,5.13,20,,E,,N31,,,Triethylamine N-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin134,CC(=O)NCC(C)C,"InChI=1S/C6H13NO/c1-5(2)4-7-6(3)8/h5H,4H2,1-3H3,(H,7,8)",pKaH1,0.01,<25,,O6,Uncertain,G30,,,"propane, 1-acetamido-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin134,CC(=O)NCC(C)C,"InChI=1S/C6H13NO/c1-5(2)4-7-6(3)8/h5H,4H2,1-3H3,(H,7,8)",pKaH2,-1.98,<25,,O6,Uncertain,G30,,,"propane, 1-acetamido-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin135,CC(=O)NC(C)(C)C,"InChI=1S/C6H13NO/c1-5(8)7-6(2,3)4/h1-4H3,(H,7,8)",pKaH1,0.32,<25,,O6,Uncertain,G30,,,"propane, 2-acetamido-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin136,CC(=O)CCCN(C)C,"InChI=1S/C7H15NO/c1-7(9)5-4-6-8(2)3/h4-6H2,1-3H3",pKaH1,9.07,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-acetyl-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin137,CC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C,"InChI=1S/C20H25NO/c1-16(15-21(3)4)20(17(2)22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16H,15H2,1-4H3",pKaH1,9.53,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-acetyl-3-dimethylamino-2-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin138,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,10.708,20,(c) I=0.05 to 0.2,E2b,Reliable,E31,Thermodynamic quantities are derived from the results," Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin138,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,10.047,40,(c) I=0.05 to 0.2,E2b,Reliable,E31,Thermodynamic quantities are derived from the results," Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin138,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,10.69,25,C=0.01,E3ag,Approximate,S62,," Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin138,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,10.65,23,C=0.01,E3bg,Approximate,G20,," Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin138,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,10.75,25,C=0.01,E3dg,Approximate,G21,," Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin138,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,11.58,0,I not given,E3dg,Uncertain,P10,," Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin139,CC(C)N,"InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3",pKaH1,11.54,0,I not given,E3dg,Uncertain,P10,,,"propane, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin139,CC(C)N,"InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3",pKb,3.4,25,I not given,E3dg,Uncertain,N28,,,"propane, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,room_temp., -perrin139,CC(C)N,"InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3",pKaH1,10.63,,No details,,Uncertain,H16,,,"propane, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin140,NCCCNCCCN,"InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2",pKaH1,11.7,0,"I=1.0, ""mixed"" constant","E3bg, R3f",Approximate,H25,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin140,NCCCNCCCN,"InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2",pKaH2,8.98,0,"I=1.0, ""mixed"" constant","E3bg, R3f",Approximate,H25,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin140,NCCCNCCCN,"InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2",pKaH3,8.98,0,"I=1.0, ""mixed"" constant","E3bg, R3f",Approximate,H25,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin140,NCCCNCCCN,"InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2",pKaH1,10.12,50,"I=1.0, ""mixed"" constant","E3bg, R3f",Approximate,H25,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin140,NCCCNCCCN,"InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2",pKaH2,9.19,50,"I=1.0, ""mixed"" constant","E3bg, R3f",Approximate,H25,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin140,NCCCNCCCN,"InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2",pKaH3,7.62,50,"I=1.0, ""mixed"" constant","E3bg, R3f",Approximate,H25,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin141,NCCCCNCCCN,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",pKaH1,10.1,22,C=0.03,E3bg,Uncertain,R33,,,"propane, 1-amino-3-(3-aminopropylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin141,NCCCCNCCCN,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",pKaH2,9.1,22,C=0.03,E3bg,Uncertain,R33,,,"propane, 1-amino-3-(3-aminopropylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin141,NCCCCNCCCN,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",pKaH3,6.5,22,C=0.03,E3bg,Uncertain,R33,,,"propane, 1-amino-3-(3-aminopropylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin142,NCCCBr,"InChI=1S/C3H8BrN/c4-2-1-3-5/h1-3,5H2",pKaH1,8.93,21,Neutral molecule cyclizes rapidly,Rapid E3ag,Uncertain,G19,,,"propane, 1-amino-3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin143,CC(C)(N)C#N,"InChI=1S/C4H8N2/c1-4(2,6)3-5/h6H2,1-2H3",pKaH1,5.3,29,"C between 0.05 and 0.1, “mixed” constant",E3bg,Uncertain,S60,,,"propane, 2-amino-2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.221,20,"(m) I=0.005 to 0.2 -From ref. and extrapolation to m=0",E3a,Reliable,B31,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.076,25,"(m) I=0.005 to 0.2 -From ref. and extrapolation to m=0",E3a,Reliable,B31,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.937,30,"(m) I=0.005 to 0.2 -From ref. and extrapolation to m=0",E3a,Reliable,B31,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.03,25,"(m) I=0.005 to 0.2 -From ref. and extrapolation to m=0",E3bg,Approximate,G23,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.1,30,"C=0.1, I=1, ""mixed"" constant",E3bg,Approximate,B138,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.85,0,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.6774,5,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.5164,10,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.3616,15,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.2138,20,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.0746,25,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.9344,30,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.8031,35,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.6772,40,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.5543,45,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.4365,50,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.663,5,(m) I=0.008 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.369,15,(m) I=0.008 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.079,25,(m) I=0.008 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.805,35,(m) I=0.008 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.551,45,(m) I=0.008 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.325,55,(m) I=0.008 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,9.6116,0,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,9.4328,5,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,9.2658,10,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,9.1049,15,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.9508,20,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.8013,25,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.6588,30,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.5193,35,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.3854,40,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.2569,45,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.1322,50,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.79,25,(m) I=0.015 to 0.1,E,,E37,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,9.377,5,(m) I=0.015 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,9.089,15,(m) I=0.015 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.788,25,(m) I=0.015 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.504,35,(m) I=0.015 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.237,45,(m) I=0.015 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,7.99,55,(m) I=0.015 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.8,25,"I=0.028, fH+ taken = f+/-(HCl)",E3bg,Approximate,D6,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.76,25,"I=0.028, fH+ taken = f+/-(HCl)",E3bg,Approximate,G23,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin146,CC(C)(C)CN,"InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3",pKaH1,10.15,25,C~=0.03,E3ag,Approximate,S62,,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin146,CC(C)(C)CN,"InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3",pKaH1,10.55,16,C=0.01,E3bg,Approximate,V12,,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin146,CC(C)(C)CN,"InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3",pKaH1,10.4,17,C=0.01,E3dg,Approximate,G21,,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin146,CC(C)(C)CN,"InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3",pKaH1,10.24,25,C=0.01,E3dg,Approximate,G21,,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin146,CC(C)(C)CN,"InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3",pKaH1,10.16,20,C=0.01,E3d,Uncertain,H6,,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin147,CN(C)N=C(N)C(F)(F)C(F)(F)F,"InChI=1S/C5H8F5N3/c1-13(2)12-3(11)4(6,7)5(8,9)10/h1-2H3,(H2,11,12)",pKb,10.14,,No details,,Uncertain,B131,,,"propane, 1-amino-1-dimethylhydrazono-2,2,3,3,3-pentafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin148,NCCCO,"InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2",pKaH1,9.96,25,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin148,NCCCO,"InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2",pKaH1,9.65,35,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin148,NCCCO,"InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2",pKaH1,9.38,45,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin148,NCCCO,"InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2",pKaH1,8.97,60,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin148,NCCCO,"InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2",pKaH1,10.17,18,C=0.01,E3bg,Approximate,G20,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin148,NCCCO,"InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2",pKaH1,9.85,25,C=0.07,E3bg,Approximate,D38,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin149,CC(N)CO,"InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3",pKaH1,9.43,25,,E3bg,Approximate,G23,,,"propane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin150,CC(C)(O)CN,"InChI=1S/C4H11NO/c1-4(2,6)3-5/h6H,3,5H2,1-2H3",pKaH1,9.25,25,"I=0.5, “mixed” constant",E3bg,Approximate,E2,,,"propane, 1-amino-2-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin151,CC(C)(N)CO,"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3",pKaH1,9.72,25,"I=0.1, ""mixed"" constant",E3bg,Approximate,G23,,,"propane, 2-amino-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin151,CC(C)(N)CO,"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3",pKaH1,9.65,25,"I=0.5, ""mixed"" constant",E3bg,Approximate,E2,,,"propane, 2-amino-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin151,CC(C)(N)CO,"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3",pKaH1,9.71,25,"I=0.1, ""mixed"" constant",E3bg,Uncertain,O5,,,"propane, 2-amino-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin152,CC(C)CN,"InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3",pKaH1,10.72,25,"I=0.5, ""mixed"" constant",E3ag,Approximate,B135,," Other measurements: D24, H16, T13","propane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin152,CC(C)CN,"InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3",pKaH1,10.4,35,"C=0.0008 to, extrapolation from water, ethanol mixtures",E3ag,Approximate,B135,," Other measurements: D24, H16, T13","propane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin152,CC(C)CN,"InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3",pKaH1,10.43,25,No details,C2,Approximate,H52,," Other measurements: D24, H16, T13","propane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin152,CC(C)CN,"InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3",pKaH1,10.51,20,No details,,,H6,," Other measurements: D24, H16, T13","propane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin153,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,10.79,16,C=0.01,E3bg,Approximate,V12,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin153,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,10.83,18,C=0.01,E3dg,Approximate,G21,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin153,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,10.68,25,C=0.01,E3dg,Approximate,G21,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin153,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,11.64,0,I not given,E3dg,Uncertain,P10,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin153,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,10.4,20,No details,,Uncertain,H6,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin153,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,10.45,,No details,,Uncertain,H16,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin154,NCCC(Cl)(Cl)Cl,"InChI=1S/C3H6Cl3N/c4-3(5,6)1-2-7/h1-2,7H2",pKaH1,9.65,20,,,,N17,,,"propane, 1-amino-3,3,3-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin155,NCCC(F)(F)F,"InChI=1S/C3H6F3N/c4-3(5,6)1-2-7/h1-2,7H2",pKaH1,5.3,,C=0.004,E3bg,Uncertain,H44,,,"propane, 1-amino-3,3,3-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin156,C[Si](C)(C)CCCN,"InChI=1S/C6H17NSi/c1-8(2,3)6-4-5-7/h4-7H2,1-3H3",pKaH1,10.73,25,c- 0.005,E3ag,Approximate,S62,,,"propane, 1-amino-3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin157,CN(C)CCC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1,"InChI=1S/C24H25NO/c1-25(2)19-18-24(21-14-8-4-9-15-21,22-16-10-5-11-17-22)23(26)20-12-6-3-7-13-20/h3-17H,18-19H2,1-2H3",pKaH1,9.47,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-benzoyl-3-dimethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin158,CCN(CC)CCC(C(=O)Cc1ccccc1)c1ccccc1,"InChI=1S/C21H27NO/c1-3-22(4-2)16-15-20(19-13-9-6-10-14-19)21(23)17-18-11-7-5-8-12-18/h5-14,20H,3-4,15-17H2,1-2H3",pKaH1,9.46,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-benzylcarbonyl-3-diethylamino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin159,CN(C)CCC(C(=O)Cc1ccccc1)c1ccccc1,"InChI=1S/C19H23NO/c1-20(2)14-13-18(17-11-7-4-8-12-17)19(21)15-16-9-5-3-6-10-16/h3-12,18H,13-15H2,1-2H3",pKaH1,8.99,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-benzylcarbonyl-3-dimethylamino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin160,CCCN(CCCl)CCCl,"InChI=1S/C7H15Cl2N/c1-2-5-10(6-3-8)7-4-9/h2-7H2,1H3",pKaH1,7,0,I=0.0025,E3bg,Approximate,C42,,,"propane, 1-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin160,CCCN(CCCl)CCCl,"InChI=1S/C7H15Cl2N/c1-2-5-10(6-3-8)7-4-9/h2-7H2,1H3",pKaH1,6.68,25,I=0.0025,E3bg,Approximate,C42,,,"propane, 1-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin161,CC(C)N(CCCl)CCCl,"InChI=1S/C7H15Cl2N/c1-7(2)10(5-3-8)6-4-9/h7H,3-6H2,1-2H3",pKaH1,7.28,0,I=0.0025,E3bg,Approximate,C42,,,"propane, 2-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin161,CC(C)N(CCCl)CCCl,"InChI=1S/C7H15Cl2N/c1-7(2)10(5-3-8)6-4-9/h7H,3-6H2,1-2H3",pKaH1,6.98,25,I=0.0025,E3bg,Approximate,C42,,,"propane, 2-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin162,CCN(CC)CCCN(CC)CC,"InChI=1S/C11H26N2/c1-5-12(6-2)10-9-11-13(7-3)8-4/h5-11H2,1-4H3",pKaH1,10.18,25,C=0.005,E3bg,Approximate,G8,,,"propane, 1,3-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin162,CCN(CC)CCCN(CC)CC,"InChI=1S/C11H26N2/c1-5-12(6-2)10-9-11-13(7-3)8-4/h5-11H2,1-4H3",pKaH2,8.2,25,C=0.005,E3bg,Approximate,G8,,,"propane, 1,3-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin162,CCN(CC)CCCN(CC)CC,"InChI=1S/C11H26N2/c1-5-12(6-2)10-9-11-13(7-3)8-4/h5-11H2,1-4H3",pKaH1,9.75,25,Equation for calculating pKs only approximate,E3b,Uncertain,G2,,,"propane, 1,3-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin162,CCN(CC)CCCN(CC)CC,"InChI=1S/C11H26N2/c1-5-12(6-2)10-9-11-13(7-3)8-4/h5-11H2,1-4H3",pKaH2,8.6,25,Equation for calculating pKs only approximate,E3b,Uncertain,G2,,,"propane, 1,3-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin163,CCN(CC)CC(O)CN(CC)CC,"InChI=1S/C11H26N2O/c1-5-12(6-2)9-11(14)10-13(7-3)8-4/h11,14H,5-10H2,1-4H3",pKaH1,9.8,25,C=0.005,E3bg,Approximate,G8,,,"propane, 1,3-bisdiethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin163,CCN(CC)CC(O)CN(CC)CC,"InChI=1S/C11H26N2O/c1-5-12(6-2)9-11(14)10-13(7-3)8-4/h11,14H,5-10H2,1-4H3",pKaH2,7.74,25,C=0.005,E3bg,Approximate,G8,,,"propane, 1,3-bisdiethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin164,CC(CN(C)C)N(C)C,"InChI=1S/C7H18N2/c1-7(9(4)5)6-8(2)3/h7H,6H2,1-5H3",pKaH1,9.49,30,"C=0.01, I=0.5, ""mixed"" constants",E3bg,Approximate,S65,,,"propane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin164,CC(CN(C)C)N(C)C,"InChI=1S/C7H18N2/c1-7(9(4)5)6-8(2)3/h7H,6H2,1-5H3",pKaH2,5.4,30,"C=0.01, I=0.5, ""mixed"" constants",E3bg,Approximate,S65,,,"propane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin165,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH1,9.8,22,C=0.03,E3bg,Uncertain,R33,,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin165,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH2,7.7,22,C=0.03,E3bg,Uncertain,R33,,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin166,CCCN(CC(C)O)CC(C)O,"InChI=1S/C9H21NO2/c1-4-5-10(6-8(2)11)7-9(3)12/h8-9,11-12H,4-7H2,1-3H3",pKaH1,8.9,,No details,,Uncertain,B81,,,"propane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin167,CC(O)CN(CCCN(C)C)CC(C)O,"InChI=1S/C11H26N2O2/c1-10(14)8-13(9-11(2)15)7-5-6-12(3)4/h10-11,14-15H,5-9H2,1-4H3",pKaH1,9.2,,No details,,Uncertain,B81,,,"propane, 1-(bis-2-hydroxypropyl)amino-3-dimethylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin167,CC(O)CN(CCCN(C)C)CC(C)O,"InChI=1S/C11H26N2O2/c1-10(14)8-13(9-11(2)15)7-5-6-12(3)4/h10-11,14-15H,5-9H2,1-4H3",pKaH2,6.5,,No details,,Uncertain,B81,,,"propane, 1-(bis-2-hydroxypropyl)amino-3-dimethylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin168,CC(C)CN(CC(C)O)CC(C)O,"InChI=1S/C10H23NO2/c1-8(2)5-11(6-9(3)12)7-10(4)13/h8-10,12-13H,5-7H2,1-4H3",pKaH1,8.8,,No details,,Uncertain,B81,,,"propane, 1-(bis-2-hydroxypropyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin169,CC(O)CN(CC(C)O)C(C)(C)C,"InChI=1S/C10H23NO2/c1-8(12)6-11(7-9(2)13)10(3,4)5/h8-9,12-13H,6-7H2,1-5H3",pKaH1,9.4,,No details,,Uncertain,B81,,,"propane, 2-(bis-2-hydroxypropyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin170,CCCCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,"InChI=1S/C23H31NO/c1-5-6-17-22(25)23(18-19(2)24(3)4,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,19H,5-6,17-18H2,1-4H3",pKaH1,10.38,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-butylcarbonyl-3-dimethylamino-3-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin171,CCCC(N)=O,"InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)",pKaH1,-0.43,20,,O6,Approximate,K14,,,"propane, 1-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,~20, -perrin172,CC(C)(C)CC(N)=O,"InChI=1S/C6H13NO/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H2,7,8)",pKaH1,-0.32,20,,O6,Approximate,K14,,,"propane, 1-carbamoyl-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,~20, -perrin173,CC(C)C(N)=O,"InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)",pKaH1,-0.42,20,,O6,Approximate,K14,,,"propane, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,~20, -perrin174,CC(C)(C)C(N)=O,"InChI=1S/C5H11NO/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)",pKaH1,-0.28,20,,O6,Approximate,K14,,,"propane, 2-carbamoyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,~20, -perrin175,CCN(CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1,"InChI=1S/C20H25NO2/c1-3-21(4-2)16-15-20(19(22)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3,(H,22,23)",pKaH1,10.59,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-carboxy-3-diethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin176,CC(CC(C(=O)O)(c1ccccc1)c1ccccc1)N(C)C,"InChI=1S/C19H23NO2/c1-15(20(2)3)14-19(18(21)22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,14H2,1-3H3,(H,21,22)",pKaH1,10.88,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-carboxy-3-dimethylamino-3-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin177,CCN(CC)CCCC#N,"InChI=1S/C8H16N2/c1-3-10(4-2)8-6-5-7-9/h3-6,8H2,1-2H3",pKaH1,9.29,25,C=0.01,E3bg,Approximate,S75,,,"propane, 1-cyano-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin178,CCN(CC)C(C)(C)C#N,"InChI=1S/C8H16N2/c1-5-10(6-2)8(3,4)7-9/h5-6H2,1-4H3",pKaH1,9.13,25,C=0.01,E3bg,Approximate,S75,,,"propane, 2-cyano-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin178,CCN(CC)C(C)(C)C#N,"InChI=1S/C8H16N2/c1-5-10(6-2)8(3,4)7-9/h5-6H2,1-4H3",pKaH1,7.7,Neutral molecule unstable,Rapid titration,,Uncertain,R10,,,"propane, 2-cyano-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin179,CCN(CC)CCC(C#N)(c1ccccc1)c1ccccc1,"InChI=1S/C20H24N2/c1-3-22(4-2)16-15-20(17-21,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14H,3-4,15-16H2,1-2H3",pKaH1,9.08,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-cyano-3-diethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin180,CN(C)CCC(C#N)(c1ccccc1)c1ccccc1,"InChI=1S/C18H20N2/c1-20(2)14-13-18(15-19,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12H,13-14H2,1-2H3",pKaH1,8.26,25,I=0.013,E3bg,Approximate,B41,,,"propane, 1-cyano-3-dimethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin181,CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1,"InChI=1S/C19H22N2/c1-16(14-21(2)3)19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3",pKaH1,7.85,25,I=0.013,E3bg,Approximate,B41,,,"propane, 1-cyano-3-dimethylamino-2-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin181,CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1,"InChI=1S/C19H22N2/c1-16(14-21(2)3)19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3",pKaH1,8.16,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-cyano-3-dimethylamino-2-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin182,CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C,"InChI=1S/C19H22N2/c1-16(21(2)3)14-19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3",pKaH1,8.68,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-cyano-3-dimethylamino-3-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,10.76,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,7.81,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,10,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,7.13,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,9.97,25,"I=1.3, ""mixed"" constants",E3bh,Approximate,K9,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,7.1,25,"I=1.3, ""mixed"" constants",E3bh,Approximate,K9,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,9.83,30,"I=0.65, ""mixed"" constants",E3ag,Approximate,C8,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,7.07,30,"I=0.65, ""mixed"" constants",E3ag,Approximate,C8,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,10,25,"I=0.5, ""mixed"" constants",E3bg,Approximate,O2,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,7.05,25,"I=0.5, ""mixed"" constants",E3bg,Approximate,O2,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,9.82,25,"I=0.5, ""mixed"" constants",,,N9,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,6.61,25,"I=0.5, ""mixed"" constants",,,N9,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.94,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,9.03,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.62,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.64,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.32,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.33,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,9.99,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.02,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.3,25,C=0.005,E3bg,Approximate,G8,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.29,25,C=0.005,E3bg,Approximate,G8,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.64,20,"I=0.1, ""mixed"" constants",E3bg,Approximate,S30,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.88,20,"I=0.1, ""mixed"" constants",E3bg,Approximate,S30,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,11.5,0,"I=0.15, ""mixed"" constants",E3bg,Approximate,C49,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,9.69,0,"I=0.15, ""mixed"" constants",E3bg,Approximate,C49,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,9.95,49,"I=0.15, ""mixed"" constants",E3bg,Approximate,C49,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.21,49,"I=0.15, ""mixed"" constants",E3bg,Approximate,C49,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.72,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,I14,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.98,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,I14,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.58,20,I=0.15,E3bg,Approximate,H38,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.94,20,I=0.15,E3bg,Approximate,H38,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,9.8,25,C=0.0004 formula for calculating pKs only approximate,E3b,Uncertain,G3,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.8,25,C=0.0004 formula for calculating pKs only approximate,E3b,Uncertain,G3,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin185,NCC(CN)CN,"InChI=1S/C4H13N3/c5-1-4(2-6)3-7/h4H,1-3,5-7H2",pKaH1,10.51,22,"C=0.04, I=1(KNO3), concentration constants",E3bg,Uncertain,S67,,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+1, -perrin185,NCC(CN)CN,"InChI=1S/C4H13N3/c5-1-4(2-6)3-7/h4H,1-3,5-7H2",pKaH2,8.86,22,"C=0.04, I=1(KNO3), concentration constants",E3bg,Uncertain,S67,,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+1, -perrin185,NCC(CN)CN,"InChI=1S/C4H13N3/c5-1-4(2-6)3-7/h4H,1-3,5-7H2",pKaH3,6.9,22,"C=0.04, I=1(KNO3), concentration constants",E3bg,Uncertain,S67,,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+1, -perrin186,NC(CC(N)=NO)=NO,"InChI=1S/C3H8N4O2/c4-2(6-8)1-3(5)7-9/h8-9H,1H2,(H2,4,6)(H2,5,7)",pKaH1,4.73,25,"C=0.001, I~0.006",E3bg,Uncertain,P8,,,"propane, 1,3-diamino-1,3-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin187,CC(C)(CN)CN,"InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3",pKaH1,11.22,0,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin187,CC(C)(CN)CN,"InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3",pKaH2,9.07,0,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin187,CC(C)(CN)CN,"InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3",pKaH1,10.22,30,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin187,CC(C)(CN)CN,"InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3",pKaH2,8.18,30,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin187,CC(C)(CN)CN,"InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3",pKaH1,9.65,50,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin187,CC(C)(CN)CN,"InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3",pKaH2,7.55,50,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH1,9.96,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH2,8.12,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH1,9.69,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH2,7.93,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH1,9.42,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH2,7.68,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH1,9.14,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH2,7.38,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH1,10.65,0,"I=1.0, ""mixed ""constants",E3bg,Approximate,G36,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH2,9.14,0,"I=1.0, ""mixed ""constants",E3bg,Approximate,G36,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH1,9.68,30,"I=1.0, ""mixed ""constants",E3bg,Approximate,G36,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH2,8.23,30,"I=1.0, ""mixed ""constants",E3bg,Approximate,G36,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH1,9.11,50,"I=1.0, ""mixed ""constants",E3bg,Approximate,G36,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH2,7.69,50,"I=1.0, ""mixed ""constants",E3bg,Approximate,G36,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH1,9.57,25,"I=1.3, ""mixed"" constants",E3bh,Approximate,K9,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH2,7.94,25,"I=1.3, ""mixed"" constants",E3bh,Approximate,K9,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin189,CC(C)(N)CN,"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",pKaH1,10.74,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin189,CC(C)(N)CN,"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",pKaH2,7.41,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin189,CC(C)(N)CN,"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",pKaH1,10,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin189,CC(C)(N)CN,"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",pKaH2,6.79,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin190,CCOC(=O)C(CCN(CC)CC)(c1ccccc1)c1ccccc1,"InChI=1S/C22H29NO2/c1-4-23(5-2)18-17-22(21(24)25-6-3,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16H,4-6,17-18H2,1-3H3",pKaH1,11.59,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-diethylamino-3-ethoxycarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin191,CCN(CC)CCC(C(=N)Nc1ccccc1)c1ccccc1,"InChI=1S/C20H27N3/c1-3-23(4-2)16-15-19(17-11-7-5-8-12-17)20(21)22-18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3,(H2,21,22)",pKaH1,9.68,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-diethylamino-3-phenyl-3-phenylamidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin191,CCN(CC)CCC(C(=N)Nc1ccccc1)c1ccccc1,"InChI=1S/C20H27N3/c1-3-23(4-2)16-15-19(17-11-7-5-8-12-17)20(21)22-18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3,(H2,21,22)",pKaH2,7.18,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-diethylamino-3-phenyl-3-phenylamidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin192,CC(O)CN(CC(C)O)CC(C)O,"InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3",pKaH1,7.86,25,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,Thermodynamic quantities are derived from the results,,"propane, 1-di(2-hydroxypropyl)amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin192,CC(O)CN(CC(C)O)CC(C)O,"InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3",pKaH1,7.65,35,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,Thermodynamic quantities are derived from the results,,"propane, 1-di(2-hydroxypropyl)amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin192,CC(O)CN(CC(C)O)CC(C)O,"InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3",pKaH1,7.34,45,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,Thermodynamic quantities are derived from the results,,"propane, 1-di(2-hydroxypropyl)amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin192,CC(O)CN(CC(C)O)CC(C)O,"InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3",pKaH1,7.18,60,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,Thermodynamic quantities are derived from the results,,"propane, 1-di(2-hydroxypropyl)amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin193,CC(C)CN(CC(C)C)CC(C)C,"InChI=1S/C12H27N/c1-10(2)7-13(8-11(3)4)9-12(5)6/h10-12H,7-9H2,1-6H3",pKaH1,10.32,,No details,,Uncertain,H16,,,"propane, 1-di-isobutylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin194,CCCN(C)C,"InChI=1S/C5H13N/c1-4-5-6(2)3/h4-5H2,1-3H3",pKaH1,10.16,20,C=0.04,C,,H23,,,"propane, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin194,CCCN(C)C,"InChI=1S/C5H13N/c1-4-5-6(2)3/h4-5H2,1-3H3",pKaH1,9.17,,C=0.04,E3dg,Uncertain,C3,,,"propane, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin195,CC(C)N(C)C,"InChI=1S/C5H13N/c1-5(2)6(3)4/h5H,1-4H3",pKaH1,10.47,20,,C,,H23,,,"propane, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin196,CN(C)CCCC(=O)C(CCN(C)C)c1ccccc1,"InChI=1S/C17H28N2O/c1-18(2)13-8-11-17(20)16(12-14-19(3)4)15-9-6-5-7-10-15/h5-7,9-10,16H,8,11-14H2,1-4H3",pKaH1,8.9,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-dimethylamino-3-(3-dimethylamino-1-phenyl)propylcarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin197,CN(C)CCCN(C)CCCN(C)C,"InChI=1S/C11H27N3/c1-12(2)8-6-10-14(5)11-7-9-13(3)4/h6-11H2,1-5H3",pKaH1,10,22,C=0.03,E3bg,Uncertain,R33,,,"propane, 1-dimethylamino-3-(3-dimethylamino)propylmethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin197,CN(C)CCCN(C)CCCN(C)C,"InChI=1S/C11H27N3/c1-12(2)8-6-10-14(5)11-7-9-13(3)4/h6-11H2,1-5H3",pKaH2,9,22,C=0.03,E3bg,Uncertain,R33,,,"propane, 1-dimethylamino-3-(3-dimethylamino)propylmethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin197,CN(C)CCCN(C)CCCN(C)C,"InChI=1S/C11H27N3/c1-12(2)8-6-10-14(5)11-7-9-13(3)4/h6-11H2,1-5H3",pKaH3,7.4,22,C=0.03,E3bg,Uncertain,R33,,,"propane, 1-dimethylamino-3-(3-dimethylamino)propylmethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin198,CN(C)CCC(c1ccccc1)c1ccccc1,"InChI=1S/C17H21N/c1-18(2)14-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3",pKaH1,9.35,25,I=0.013,E3bg,Approximate,B41,,,"propane, 1-dimethylamino-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin199,CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1,"InChI=1S/C20H25NO2/c1-4-23-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3",pKaH1,9.87,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-dimethylamino-3-ethoxycarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin200,CCOC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,"InChI=1S/C21H27NO2/c1-5-24-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3",pKaH1,10.12,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-dimethylamino-3-ethoxycarbonyl-1-methyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin201,CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1,"InChI=1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3",pKaH1,9.18,25,I=0.013,E3bg,Approximate,B41,,,"propane, 1-dimethylamino-3-ethylcarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin201,CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1,"InChI=1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3",pKaH1,8.96,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-dimethylamino-3-ethylcarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin202,CC(C)CN(C)C,"InChI=1S/C6H15N/c1-6(2)5-7(3)4/h6H,5H2,1-4H3",pKaH1,10.08,20,,C,,H23,,,"propane, 1-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin203,CN(C)C(C)(C)C,"InChI=1S/C6H15N/c1-6(2,3)7(4)5/h1-5H3",pKaH1,10.69,20,,C,,H23,,,"propane, 2-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin204,CN(C)CCC(C(=N)Nc1ccccc1)c1ccccc1,"InChI=1S/C18H23N3/c1-21(2)14-13-17(15-9-5-3-6-10-15)18(19)20-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H2,19,20)",pKaH1,8.99,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-dimethylamino-3-phenyl-3-phenylamidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin204,CN(C)CCC(C(=N)Nc1ccccc1)c1ccccc1,"InChI=1S/C18H23N3/c1-21(2)14-13-17(15-9-5-3-6-10-15)18(19)20-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H2,19,20)",pKaH2,7.13,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-dimethylamino-3-phenyl-3-phenylamidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin205,CCCN(CCC)CCC,"InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3",pKaH1,10.65,,No details,,Uncertain,H16,,,"propane, 1-dipropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin205,CCCN(CCC)CCC,"InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3",pKaH1,10.26,25,"C=0.01, no hydrolysis correction",E3bh,Uncertain,R38,,,"propane, 1-dipropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin206,CC(O)CNCCO,"InChI=1S/C5H13NO2/c1-5(8)4-6-2-3-7/h5-8H,2-4H2,1H3",pKaH1,8.81,25,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,Thermodynamic quantities are derived from the results,,"propane, 2-hydroxy-1-hydroxyethylamine-",['manual_inconsistent'],1,,perrin,,AH,, -perrin206,CC(O)CNCCO,"InChI=1S/C5H13NO2/c1-5(8)4-6-2-3-7/h5-8H,2-4H2,1H3",pKaH1,8.57,35,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,Thermodynamic quantities are derived from the results,,"propane, 2-hydroxy-1-hydroxyethylamine-",['manual_inconsistent'],1,,perrin,,AH,, -perrin206,CC(O)CNCCO,"InChI=1S/C5H13NO2/c1-5(8)4-6-2-3-7/h5-8H,2-4H2,1H3",pKaH1,8.35,45,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,Thermodynamic quantities are derived from the results,,"propane, 2-hydroxy-1-hydroxyethylamine-",['manual_inconsistent'],1,,perrin,,AH,, -perrin206,CC(O)CNCCO,"InChI=1S/C5H13NO2/c1-5(8)4-6-2-3-7/h5-8H,2-4H2,1H3",pKaH1,8.05,60,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,Thermodynamic quantities are derived from the results,,"propane, 2-hydroxy-1-hydroxyethylamine-",['manual_inconsistent'],1,,perrin,,AH,, -perrin207,CC(C)N(CCO)C(C)C,"InChI=1S/C8H19NO/c1-7(2)9(5-6-10)8(3)4/h7-8,10H,5-6H2,1-4H3",pKaH1,10.08,20,C=0.05,E3bh,Approximate,A61,,,"propane, 2-N-(2-hydroxyethyl)-N-isopropylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin208,CC(O)CN(C)CCO,"InChI=1S/C6H15NO2/c1-6(9)5-7(2)3-4-8/h6,8-9H,3-5H2,1-2H3",pKaH1,8.7,,No details,,Uncertain,B81,,,"propane, 2-hydroxy-1-(2-hydroxyethylmethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin209,CC(C)=NO,"InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3",pKaH1,0.99,40.2,,Cat,Uncertain,W45,,,"propane, 2-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin210,CC(O)CNC(C)(C)C,"InChI=1S/C7H17NO/c1-6(9)5-8-7(2,3)4/h6,8-9H,5H2,1-4H3",pKaH1,10,,No details,,Uncertain,B81,,,"propane, 2-(2-hydroxypropylamino)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin211,CC(C)CNCC(C)C,"InChI=1S/C8H19N/c1-7(2)5-9-6-8(3)4/h7-9H,5-6H2,1-4H3",pKaH1,10.91,21,I=0.01,E3ah,Approximate,H16,,,"propane, 1-isobutylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin211,CC(C)CNCC(C)C,"InChI=1S/C8H19N/c1-7(2)5-9-6-8(3)4/h7-9H,5-6H2,1-4H3",pKaH1,10.5,,No details,,Uncertain,H7,,,"propane, 1-isobutylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin212,CC(C)NC(C)C,"InChI=1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3",pKaH1,11.13,21,I=0.01,E3ah,Approximate,H16,,,"propane, 2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin212,CC(C)NC(C)C,"InChI=1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3",pKaH1,10.96,28.5,I=0.01,E3ah,Approximate,H16,,,"propane, 2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin212,CC(C)NC(C)C,"InChI=1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3",pKaH1,11.98,0,I=0.01,E3dg,Uncertain,P10,,,"propane, 2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin213,CCCNCCC,"InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3",pKaH1,11,25,C=0.01,E3dg,Approximate,G21,,,"propane, 1-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin213,CCCNCCC,"InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3",pKaH1,10.91,,No details given,,Uncertain,H16,,,"propane, 1-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin213,CCCNCCC,"InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3",pKaH1,10.88,25,"C=0.01, no hydrolysis correction",E3bh,Uncertain,R38,,,"propane, 1-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin214,NCC(N)CN,"InChI=1S/C3H11N3/c4-1-3(6)2-5/h3H,1-2,4-6H2",pKaH1,9.59,20,"I=0.1, C~0.001, ""mixed"" constants",E3bg,Approximate,P60,,,"propane, 1,2,3-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin214,NCC(N)CN,"InChI=1S/C3H11N3/c4-1-3(6)2-5/h3H,1-2,4-6H2",pKaH2,7.95,20,"I=0.1, C~0.001, ""mixed"" constants",E3bg,Approximate,P60,,,"propane, 1,2,3-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin214,NCC(N)CN,"InChI=1S/C3H11N3/c4-1-3(6)2-5/h3H,1-2,4-6H2",pKaH3,3.72,20,"I=0.1, C~0.001, ""mixed"" constants",E3bg,Approximate,P60,,,"propane, 1,2,3-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin215,CC(C)NC[Si](C)(C)C,"InChI=1S/C7H19NSi/c1-7(2)8-6-9(3,4)5/h7-8H,6H2,1-5H3",pKb,3.2,25,,E3bg,Uncertain,N28,,,"propane, 2-trimethylsilylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,room_temp., -perrin216,C=CCNCC=C,"InChI=1S/C6H11N/c1-3-5-7-6-4-2/h3-4,7H,1-2,5-6H2",pKaH1,9.29,25,C=0.01,E3dg,Approximate,G21,,,"prop-2-ene, 1-allylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin217,C=CCN,"InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2",pKaH1,9.49,25,C=0.01,E3dg,Approximate,G21,,,"prop-2-ene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin217,C=CCN,"InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2",pKaH1,9.53,,C=0.01,,,M10,,,"prop-2-ene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin218,NCC=C(Cl)Cl,"InChI=1S/C3H5Cl2N/c4-3(5)1-2-6/h1H,2,6H2",pKaH1,9.47,20,,,,N17,,,"prop-2-ene, 1-amino-3,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin219,C=CCN(CC(C)O)CC(C)O,"InChI=1S/C9H19NO2/c1-4-5-10(6-8(2)11)7-9(3)12/h4,8-9,11-12H,1,5-7H2,2-3H3",pKaH1,8.2,,No details,,Uncertain,B81,,,"prop-2-ene, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin220,C=CCN(CC=C)CC=C,"InChI=1S/C9H15N/c1-4-7-10(8-5-2)9-6-3/h4-6H,1-3,7-9H2",pKaH1,8.31,25,C=0.01,E3dg,Approximate,G21,,,"prop-2-ene, 1-diallylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin221,C=CCN(C)C,"InChI=1S/C5H11N/c1-4-5-6(2)3/h4H,1,5H2,2-3H3",pKaH1,8.64,,C=0.04,E3dg,Uncertain,C3,,,"prop-2-ene, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin222,C=CCN(C)CC=C,"InChI=1S/C7H13N/c1-4-6-8(3)7-5-2/h4-5H,1-2,6-7H2,3H3",pKaH1,8.79,,No details,,Uncertain,H7,,,"prop-2-ene, 1-N-methyl-N-allylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin223,C=CCNC,"InChI=1S/C4H9N/c1-3-4-5-2/h3,5H,1,4H2,2H3",pKaH1,10.11,,No details,,Uncertain,H7,,,"prop-2-ene, 1-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin225,C#CCN,"InChI=1S/C3H5N/c1-2-3-4/h1H,3-4H2",pKaH1,8.15,,,,,C21,,,"prop-2-yne, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin225,C#CCN,"InChI=1S/C3H5N/c1-2-3-4/h1H,3-4H2",pKaH1,8.15,,,,,M10,,,"prop-2-yne, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin226,C#CCN(C)C,"InChI=1S/C5H9N/c1-4-5-6(2)3/h1H,5H2,2-3H3",pKaH1,6.97,,C=0.04,E3dg,Uncertain,C3,,,"prop-2-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin227,C#CCN(CC#C)CC#C,"InChI=1S/C9H9N/c1-4-7-10(8-5-2)9-6-3/h1-3H,7-9H2",pKaH1,3.09,,,,,C21,,,"prop-2-yne, 1-diprop-2-ynylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin228,C#CCNCC#C,"InChI=1S/C6H7N/c1-3-5-7-6-4-2/h1-2,7H,5-6H2",pKaH1,6.1,,,,,C21,,,"prop-2-yne, 1-prop-2-ynylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin229,CCCCNC(C)=O,"InChI=1S/C6H13NO/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8)",pKaH1,0.15,<25,,O6,Uncertain,G30,,,"butane, 1-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin229,CCCCNC(C)=O,"InChI=1S/C6H13NO/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8)",pKaH2,-2.27,<25,,O6,Uncertain,G30,,,"butane, 1-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin230,CCC(C)NC(C)=O,"InChI=1S/C6H13NO/c1-4-5(2)7-6(3)8/h5H,4H2,1-3H3,(H,7,8)",pKaH1,0.1,<25,,O6,Uncertain,G30,,,"butane, 2-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin231,CC(=O)CCCCN(C)C,"InChI=1S/C8H17NO/c1-8(10)6-4-5-7-9(2)3/h4-7H2,1-3H3",pKaH1,9.62,24.5,C=0.02,E3bg,Approximate,A6,,,"butane, 1-acetyl-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin232,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.777,20,(c) I=0.05 to 0.20,E2b,Reliable,E31,Thermodynamic quantities are derived from the results," Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin232,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.106,40,(c) I=0.05 to 0.20,E2b,Reliable,E31,Thermodynamic quantities are derived from the results," Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin232,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.72,20,I=0.01,E3ab,Approximate,H16,," Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin232,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.61,25,"C=0.0004 to 0.07, extrapolation from water, ethanol mixtures",C2,Approximate,H52,," Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin232,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.77,16,C=0.01,E3bg,Approximate,V12,," Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin232,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.66,25,C=0.01,E3dg,Approximate,G21,," Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin232,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,11.59,0,"I not given, ""mixed"" constant",E3dg,Uncertain,P10,," Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin233,CCC(C)N,"InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3",pKaH1,10.56,,No details,,Uncertain,H16,,,"butane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin234,CCN(CC)CCCCN,"InChI=1S/C8H20N2/c1-3-10(4-2)8-6-5-7-9/h3-9H2,1-2H3",pKaH1,10.3,25,"C=0.0004, equation for calculating only approximate",E3bg,Uncertain,G3,,,"butane, 1-amino-4-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin234,CCN(CC)CCCCN,"InChI=1S/C8H20N2/c1-3-10(4-2)8-6-5-7-9/h3-9H2,1-2H3",pKaH2,9.2,25,"C=0.0004, equation for calculating only approximate",E3bg,Uncertain,G3,,,"butane, 1-amino-4-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin235,CN(C)N=C(N)C(F)(F)C(F)(F)C(F)(F)F,"InChI=1S/C6H8F7N3/c1-16(2)15-3(14)4(7,8)5(9,10)6(11,12)13/h1-2H3,(H2,14,15)",pKb,10.17,,No details,,Uncertain,B131,,,"butane, 1-amino-1-dimethylhydrazono-2,2,3,3,4,4,4-heptafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin236,NCCCCO,"InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2",pKaH1,10.35,20,C=0.01,E3bg,Approximate,G20,,,"butane, 1-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin237,CCC(N)CO,"InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3",pKaH1,9.52,25,"I=0.1, ""mixed"" constant",E3bg,Approximate,G23,,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin237,CCC(N)CO,"InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3",pKaH1,9.55,25,"I=0.1, ""mixed"" constant",E3ag,Approximate,O5,,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin238,CCC(N)(CO)CO,"InChI=1S/C5H13NO2/c1-2-5(6,3-7)4-8/h7-8H,2-4,6H2,1H3",pKaH1,8.8,25,,E3bg,Approximate,G23,,,"butane, 2-amino-1-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin239,CC(=NO)C(C)(C)N,"InChI=1S/C5H12N2O/c1-4(7-8)5(2,3)6/h8H,6H2,1-3H3",pKaH1,9.12,24.2,"I=0.27,""mixed"" constant",E3bg,Approximate,M61,,,"butane, 2-amino-3-hydroxyimino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin240,CCC(C)CN,"InChI=1S/C5H13N/c1-3-5(2)4-6/h5H,3-4,6H2,1-2H3",pKaH1,10.64,,No details,,Uncertain,H16,,,"butane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin241,CC(C)CCN,"InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3",pKaH1,10.71,22,I=0.01,E3ah,Approximate,H16,," Other measurements: D24, T13","butane, 1-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin241,CC(C)CCN,"InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3",pKaH1,10.6,25,"C=0.0008 to 0.04, extrapolation from water, ethanol mixtures",C2,Approximate,H52,," Other measurements: D24, T13","butane, 1-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin242,CCC(C)(C)N,"InChI=1S/C5H13N/c1-4-5(2,3)6/h4,6H2,1-3H3",pKaH1,10.92,16,C=0.01,E3bg,Approximate,V12,,,"butane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin242,CCC(C)(C)N,"InChI=1S/C5H13N/c1-4-5(2,3)6/h4,6H2,1-3H3",pKaH1,10.85,19,C=0.01,E3dg,Approximate,G21,,,"butane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin242,CCC(C)(C)N,"InChI=1S/C5H13N/c1-4-5(2,3)6/h4,6H2,1-3H3",pKaH1,10.2,25,C=0.01,E3dg,Approximate,G21,,,"butane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin243,NCCCC(Cl)(Cl)Cl,"InChI=1S/C4H8Cl3N/c5-4(6,7)2-1-3-8/h1-3,8H2",pKaH1,9.93,20,,,,N17,,,"butane, 1-amino-4,4,4-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin244,CCCCN(CCCl)CCCl,"InChI=1S/C8H17Cl2N/c1-2-3-6-11(7-4-9)8-5-10/h2-8H2,1H3",pKaH1,6.95,0,I=0.0015,E3bg,Approximate,C42,,,"butane, 1-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin244,CCCCN(CCCl)CCCl,"InChI=1S/C8H17Cl2N/c1-2-3-6-11(7-4-9)8-5-10/h2-8H2,1H3",pKaH1,6.61,25,I=0.0015,E3bg,Approximate,C42,,,"butane, 1-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin245,CCCCN(CC(C)O)CC(C)O,"InChI=1S/C10H23NO2/c1-4-5-6-11(7-9(2)12)8-10(3)13/h9-10,12-13H,4-8H2,1-3H3",pKaH1,9.3,,No details,,Uncertain,B81,,,"butane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin246,CCCCNCCCC,"InChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3",pKaH1,11.39,21,I=0.01,E3ah,Approximate,H16,, Other measurements: R38,"butane, 1-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin246,CCCCNCCCC,"InChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3",pKaH1,11.25,25,C=0.01,E3dg,Approximate,G21,, Other measurements: R38,"butane, 1-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin247,CCC(C)NC(C)CC,"InChI=1S/C8H19N/c1-5-7(3)9-8(4)6-2/h7-9H,5-6H2,1-4H3",pKaH1,11.01,,No details,,Uncertain,H7,,,"butane, 2-s-butylamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin248,CC(C)(C)CCC(N)=O,"InChI=1S/C7H15NO/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H2,8,9)",pKaH1,-0.44,20,,O6,Approximate,K14,,,"butane, 1-carbamoyl-3,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,~20, -perrin249,CCN(CC)CCCCC#N,"InChI=1S/C9H18N2/c1-3-11(4-2)9-7-5-6-8-10/h3-7,9H2,1-2H3",pKaH1,10.08,25,C=000,E3bg,Approximate,S75,,,"butane, 1-cyano-4-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin250,CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C,"InChI=1S/C19H22N2/c1-16(21(2)3)14-19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3",pKaH1,8.26,25,I=0.013,E3bg,Approximate,B41,,,"butane, 1-cyano-3-dimethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH1,11.15,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH2,9.71,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH1,10.8,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH2,9.35,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH1,10.5,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH2,9.04,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH1,10.26,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH2,8.83,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH1,10.82,20,"I=0.1, ""mixed' constants","E3bg, R3g",Approximate,S30,,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH2,9.61,20,"I=0.1, ""mixed' constants","E3bg, R3g",Approximate,S30,,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH1,10.19,25,"C=0.005, pKs probably not corrected for overlap",E3bg,Uncertain,G8,,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH2,8.78,25,"C=0.005, pKs probably not corrected for overlap",E3bg,Uncertain,G8,,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin252,CC(N)C(C)N,"InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3",pKaH1,10.69,0,"[racemic] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin252,CC(N)C(C)N,"InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3",pKaH2,7.6,0,"[racemic] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin252,CC(N)C(C)N,"InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3",pKaH1,10,25,"[racemic] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin252,CC(N)C(C)N,"InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3",pKaH2,6.91,25,"[racemic] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin253,CC(N)C(C)N,"InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3",pKaH1,10.63,0,"[meso] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin253,CC(N)C(C)N,"InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3",pKaH2,7.55,0,"[meso] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin253,CC(N)C(C)N,"InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3",pKaH1,9.97,25,"[meso] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin253,CC(N)C(C)N,"InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3",pKaH2,6.92,25,"[meso] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin254,NC(CCC(N)=NO)=NO,"InChI=1S/C4H10N4O2/c5-3(7-9)1-2-4(6)8-10/h9-10H,1-2H2,(H2,5,7)(H2,6,8)",pKaH1,5.93,25,"C=0.001, I~0.006",E3bg,Approximate,P8,,,"butane, 1,4-diamino-1,4-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin254,NC(CCC(N)=NO)=NO,"InChI=1S/C4H10N4O2/c5-3(7-9)1-2-4(6)8-10/h9-10H,1-2H2,(H2,5,7)(H2,6,8)",pKaH2,3.01,25,"C=0.001, I~0.006",E3bg,Uncertain,P8,,,"butane, 1,4-diamino-1,4-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), -perrin255,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH1,10.73,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin255,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH2,7.18,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin255,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH1,10.13,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin255,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH2,6.56,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin256,CCCCN(CCCC)CCCC,"InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3",pKaH1,9.93,25,"I=0.001, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,,,"butane, 1-dibutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin256,CCCCN(CCCC)CCCC,"InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3",pKaH1,11.04,,"κ=0.2, C<=0.000218",C2,Uncertain,D2,,,"butane, 1-dibutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin257,CCCCN(C)C,"InChI=1S/C6H15N/c1-4-5-6-7(2)3/h4-6H2,1-3H3",pKaH1,10.19,20,,C,,H23,,,"butane, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin258,CCC(C)N(C)C,"InChI=1S/C6H15N/c1-5-6(2)7(3)4/h6H,5H2,1-4H3",pKaH1,10.57,20,,C,,H23,,,"butane, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin259,CC(CC(c1ccccc1)c1ccccc1)N(C)C,"InChI=1S/C18H23N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3",pKaH1,9.43,25,I=0.013,E3bg,Approximate,B41,,,"butane, 2-dimethylamino-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin260,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,"InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3",pKaH1,8.94,25,I=0.013,E3bg,Approximate,B41,,,"butane, 2-dimethylamino-4-ethylcarbonyl-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin260,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,"InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3",pKaH1,10.12,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"butane, 2-dimethylamino-4-ethylcarbonyl-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin261,CC(CCN(C)C)NN,"InChI=1S/C6H17N3/c1-6(8-7)4-5-9(2)3/h6,8H,4-5,7H2,1-3H3",pKaH1,9.23,20,C=0.01,E3bg,Approximate,E3,,,"butane, 1-dimethylamino-3-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin261,CC(CCN(C)C)NN,"InChI=1S/C6H17N3/c1-6(8-7)4-5-9(2)3/h6,8H,4-5,7H2,1-3H3",pKaH2,5.9,20,C=0.01,E3bg,Approximate,E3,,,"butane, 1-dimethylamino-3-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin262,N=C(NN)C(F)(F)C(F)(F)C(F)(F)F,"InChI=1S/C4H4F7N3/c5-2(6,1(12)14-13)3(7,8)4(9,10)11/h13H2,(H2,12,14)",pKb,10.76,,No details,,Uncertain,B131,,,"butane, 1,1,1,2,2,3,3-heptafluoro-4-hydrazino-4-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin263,CC(C)CCNCCC(C)C,"InChI=1S/C10H23N/c1-9(2)5-7-11-8-6-10(3)4/h9-11H,5-8H2,1-4H3",pKaH1,10.94,27.8,"I=0.004, extrapolation from water, alcohol mixtures",E3ah,Uncertain,H16,,,"butane, 1-isoamylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin264,CCN(CC)C(C)C=C(c1cccs1)c1cccs1,"InChI=1S/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3",pKaH1,8.85,25,I=0.013,E3bg,Approximate,B42,,,"but-1-ene, 3-diethylamino-1,1-dithienyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin265,CC(C=C(c1ccccc1)c1ccccc1)N(C)C,"InChI=1S/C18H21N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-15H,1-3H3",pKaH1,9.21,25,I=0.013,E3bg,Approximate,B42,,,"but-1-ene, 3-dimethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin266,CC(C=C(c1cccs1)c1cccs1)N(C)C,"InChI=1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3",pKaH1,8.9,25,I=0.013,E3bg,Approximate,B42,,,"but-1-ene, 3-dimethylamino-1,1-dithienyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin267,NCCC=C(Cl)Cl,"InChI=1S/C4H7Cl2N/c5-4(6)2-1-3-7/h2H,1,3,7H2",pKaH1,10.12,20,,,,N17,,,"but-3-ene, 1-amino-4,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin268,C#CCCN(C)C,"InChI=1S/C6H11N/c1-4-5-6-7(2)3/h1H,5-6H2,2-3H3",pKaH1,8.25,,C=0.04,E3dg,Uncertain,C3,,,"but-3-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin270,CCN=CC=CC=CNCC,"InChI=1S/C9H16N2/c1-3-10-8-6-5-7-9-11-4-2/h5-10H,3-4H2,1-2H3",pKaH1,11.9,25,,O1,Approximate,S29,,,"penta-1,3-diene, 1-ethylamino-5-ethylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin272,CCCCCN,"InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3",pKaH1,10.71,22,I=0.01,E3ah,Approximate,H16,," Other measurements: D24, M11","pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin272,CCCCCN,"InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3",pKaH1,10.63,25,"C=0.0008 to, 0.05, extrapolation from water, ethanol mixtures",C2,Approximate,H52,," Other measurements: D24, M11","pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin272,CCCCCN,"InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3",pKaH1,10.64,25,C=0.01,E3dg,Approximate,G21,," Other measurements: D24, M11","pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin272,CCCCCN,"InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3",pKaH1,10.57,25,"C=0.01, no hydrolysis correction",E3bh,Uncertain,R38,," Other measurements: D24, M11","pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin273,CCC(N)CC,"InChI=1S/C5H13N/c1-3-5(6)4-2/h5H,3-4,6H2,1-2H3",pKaH1,10.59,17,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin273,CCC(N)CC,"InChI=1S/C5H13N/c1-3-5(6)4-2/h5H,3-4,6H2,1-2H3",pKaH1,10.42,25,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin274,NCCCCCBr,"InChI=1S/C5H12BrN/c6-4-2-1-3-5-7/h1-5,7H2",pKaH1,9.62,21,Neutral molecule cyclizes rapidly,Rapid E3ag,Uncertain,G19,,,"pentane, 1-amino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin275,CCN(CC)CCCC(C)N,"InChI=1S/C9H22N2/c1-4-11(5-2)8-6-7-9(3)10/h9H,4-8,10H2,1-3H3",pKaH1,10.1,25,"C=0.0004, equation for calculating pKs only approximate",E3bg,Uncertain,G3,,,"pentane, 2-amino-5-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin275,CCN(CC)CCCC(C)N,"InChI=1S/C9H22N2/c1-4-11(5-2)8-6-7-9(3)10/h9H,4-8,10H2,1-3H3",pKaH2,9.55,25,"C=0.0004, equation for calculating pKs only approximate",E3bg,Uncertain,G3,,,"pentane, 2-amino-5-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin276,CC(C)C(N)C(C)C,"InChI=1S/C7H17N/c1-5(2)7(8)6(3)4/h5-7H,8H2,1-4H3",pKaH1,10.4,17,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin276,CC(C)C(N)C(C)C,"InChI=1S/C7H17N/c1-5(2)7(8)6(3)4/h5-7H,8H2,1-4H3",pKaH1,10.23,25,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin277,CCC(N)(CC)CC,"InChI=1S/C7H17N/c1-4-7(8,5-2)6-3/h4-6,8H2,1-3H3",pKaH1,10.74,18,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin277,CCC(N)(CC)CC,"InChI=1S/C7H17N/c1-4-7(8,5-2)6-3/h4-6,8H2,1-3H3",pKaH1,10.59,25,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin277,CCC(N)(CC)CC,"InChI=1S/C7H17N/c1-4-7(8,5-2)6-3/h4-6,8H2,1-3H3",pKaH1,10.97,18,C=0.01,E3bg,Approximate,V12,,,"pentane, 3-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin278,NCCCCCO,"InChI=1S/C5H13NO/c6-4-2-1-3-5-7/h7H,1-6H2",pKaH1,10.46,23,C=000,E3bg,Approximate,G20,,,"pentane, 1-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin279,CCC(C)(N)CC,"InChI=1S/C6H15N/c1-4-6(3,7)5-2/h4-5,7H2,1-3H3",pKaH1,11.01,16,C=0.01,E3bg,Approximate,V12,,,"pentane, 3-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin279,CCC(C)(N)CC,"InChI=1S/C6H15N/c1-4-6(3,7)5-2/h4-5,7H2,1-3H3",pKaH1,10.78,18,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin279,CCC(C)(N)CC,"InChI=1S/C6H15N/c1-4-6(3,7)5-2/h4-5,7H2,1-3H3",pKaH1,10.63,25,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin280,NCCCCC(Cl)(Cl)Cl,"InChI=1S/C5H10Cl3N/c6-5(7,8)3-1-2-4-9/h1-4,9H2",pKaH1,10.12,20,,,,N17,,,"pentane, 1-amino-5,5,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin281,CC(C)(C)CC(C)(C)N,"InChI=1S/C8H19N/c1-7(2,3)6-8(4,5)9/h6,9H2,1-5H3",pKaH1,10.84,20,C=0.01,E3dg,Approximate,G21,,,"pentane, 2-amino-2,4,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin281,CC(C)(C)CC(C)(C)N,"InChI=1S/C8H19N/c1-7(2,3)6-8(4,5)9/h6,9H2,1-5H3",pKaH1,10.73,25,C=0.01,E3dg,Approximate,G21,,,"pentane, 2-amino-2,4,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin282,CCCCCNCCCCC,"InChI=1S/C10H23N/c1-3-5-7-9-11-10-8-6-4-2/h11H,3-10H2,1-2H3",pKaH1,11.16,26,"I=0.002, extrapolation from water, alcohol mixtures",E3ah,Uncertain,H16,,,"pentane, 1-amylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin283,CCCCNCC(F)(F)C(F)(F)C(F)(F)CNCCCC,"InChI=1S/C13H24F6N2/c1-3-5-7-20-9-11(14,15)13(18,19)12(16,17)10-21-8-6-4-2/h20-21H,3-10H2,1-2H3",pKb1,6.93,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 1,5-bis-n-butylamino-2,2,3,3,4,4-hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin283,CCCCNCC(F)(F)C(F)(F)C(F)(F)CNCCCC,"InChI=1S/C13H24F6N2/c1-3-5-7-20-9-11(14,15)13(18,19)12(16,17)10-21-8-6-4-2/h20-21H,3-10H2,1-2H3",pKb2,8.31,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 1,5-bis-n-butylamino-2,2,3,3,4,4-hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin284,CC(C)(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)(C)C,"InChI=1S/C13H24F6N2/c1-9(2,3)20-7-11(14,15)13(18,19)12(16,17)8-21-10(4,5)6/h20-21H,7-8H2,1-6H3",pKb1,7.11,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 1,5-bis-t-butylamino-2,2,3,3,4,4-hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin284,CC(C)(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)(C)C,"InChI=1S/C13H24F6N2/c1-9(2,3)20-7-11(14,15)13(18,19)12(16,17)8-21-10(4,5)6/h20-21H,7-8H2,1-6H3",pKb2,8.08,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 1,5-bis-t-butylamino-2,2,3,3,4,4-hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin285,CCCCCN(CC(C)O)CC(C)O,"InChI=1S/C11H25NO2/c1-4-5-6-7-12(8-10(2)13)9-11(3)14/h10-11,13-14H,4-9H2,1-3H3",pKaH1,9,,No details,,Uncertain,B81,,,"pentane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin286,CCN(CC)CCCCCC#N,"InChI=1S/C10H20N2/c1-3-12(4-2)10-8-6-5-7-9-11/h3-8,10H2,1-2H3",pKaH1,10.46,25,C=0.01,E3bg,Approximate,S75,,,"pentane, 1-cyano-5-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin287,NCCCCCN,InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,pKaH1,10.25,25,C=0.005 probably not corrected for overlap,E3bg,Uncertain,G8,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin287,NCCCCCN,InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,pKaH2,9.13,25,C=0.005 probably not corrected for overlap,E3bg,Uncertain,G8,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin287,NCCCCCN,InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,pKaH1,10.96,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Uncertain,S30,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin287,NCCCCCN,InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,pKaH2,10.02,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Uncertain,S30,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin288,CC(C)C(C(C)C)N(C)C,"InChI=1S/C9H21N/c1-7(2)9(8(3)4)10(5)6/h7-9H,1-6H3",pKaH1,10.06,20,C=0.002,E3dg,Approximate,G21,,,"pentane, 2,4-dimethyl-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin288,CC(C)C(C(C)C)N(C)C,"InChI=1S/C9H21N/c1-7(2)9(8(3)4)10(5)6/h7-9H,1-6H3",pKaH1,9.96,25,C=0.002,E3dg,Approximate,G21,,,"pentane, 2,4-dimethyl-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin289,CC(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)C,"InChI=1S/C11H20F6N2/c1-7(2)18-5-9(12,13)11(16,17)10(14,15)6-19-8(3)4/h7-8,18-19H,5-6H2,1-4H3",pKb1,6.99,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 2,2,3,3,4,4-hexafluoro-1,5-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin289,CC(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)C,"InChI=1S/C11H20F6N2/c1-7(2)18-5-9(12,13)11(16,17)10(14,15)6-19-8(3)4/h7-8,18-19H,5-6H2,1-4H3",pKb2,8.28,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 2,2,3,3,4,4-hexafluoro-1,5-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin290,CNCC(F)(F)C(F)(F)C(F)(F)CNC,"InChI=1S/C7H12F6N2/c1-14-3-5(8,9)7(12,13)6(10,11)4-15-2/h14-15H,3-4H2,1-2H3",pKb1,7.18,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 2,2,3,3,4,4-hexafluoro-1,5-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin290,CNCC(F)(F)C(F)(F)C(F)(F)CNC,"InChI=1S/C7H12F6N2/c1-14-3-5(8,9)7(12,13)6(10,11)4-15-2/h14-15H,3-4H2,1-2H3",pKb2,8.3,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 2,2,3,3,4,4-hexafluoro-1,5-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin291,CC(=CC(C)=Nc1ccccc1)Nc1ccccc1,"InChI=1S/C17H18N2/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17/h3-13,18H,1-2H3",pKaH1,7.2,25,"I=0.0014, sparingly soluble, hydrolyses rapidly",Rapid E3bh,Uncertain,S29,,,"pent-2-ene, 2-anilino-4-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin292,C#CCCCN(C)C,"InChI=1S/C7H13N/c1-4-5-6-7-8(2)3/h1H,5-7H2,2-3H3",pKaH1,8.8,,C=0.04,E3dg,Uncertain,C3,,,"pent-4-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin293,CCCCCCN,"InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3",pKaH1,10.64,25,"C=0.0008 to 0.05, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"hexane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin293,CCCCCCN,"InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3",pKaH1,10.56,25,C=0.02,E3dg,Approximate,D24,,,"hexane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin293,CCCCCCN,"InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3",pKaH1,11.62,0,I not given,E3ag,Uncertain,P10,,,"hexane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin294,NCCCCCCBr,"InChI=1S/C6H14BrN/c7-5-3-1-2-4-6-8/h1-6,8H2",pKaH1,10.6,21,Neutral molecule cyclizes rapidly,Rapid E3ag,Uncertain,G19,,,"hexane, 1-amino-6-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin295,CN(C)N=C(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"InChI=1S/C8H8F11N3/c1-22(2)21-3(20)4(9,10)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H3,(H2,20,21)",pKb,10.18,,No details,,Uncertain,B131,,,"hexane, 1-amino-dimethylhydrazono-undecafluoro-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, -perrin296,NCCCCCCO,"InChI=1S/C6H15NO/c7-5-3-1-2-4-6-8/h8H,1-7H2",pKaH1,10.6,21,C=0.01,E3bg,Approximate,G20,,,"hexane, 1-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin297,CC(=NO)C(C)(C)CCCN,"InChI=1S/C8H18N2O/c1-7(10-11)8(2,3)5-4-6-9/h11H,4-6,9H2,1-3H3",pKaH1,9.14,24.2,"I=0.27, ""mixed"" constant",E3bg,Approximate,M61,,,"hexane, 1-amino-5-hydroxyimino-4,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin298,CCCCNCCCCCCNCCCC,"InChI=1S/C14H32N2/c1-3-5-11-15-13-9-7-8-10-14-16-12-6-4-2/h15-16H,3-14H2,1-2H3",pKb1,2.72,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"hexane, 1,6-bis-n-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin298,CCCCNCCCCCCNCCCC,"InChI=1S/C14H32N2/c1-3-5-11-15-13-9-7-8-10-14-16-12-6-4-2/h15-16H,3-14H2,1-2H3",pKb2,2.91,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"hexane, 1,6-bis-n-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin299,CC(C)(C)NCCCCCCNC(C)(C)C,"InChI=1S/C14H32N2/c1-13(2,3)15-11-9-7-8-10-12-16-14(4,5)6/h15-16H,7-12H2,1-6H3",pKb1,2.98,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"hexane, 1,6-bis-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin299,CC(C)(C)NCCCCCCNC(C)(C)C,"InChI=1S/C14H32N2/c1-13(2,3)15-11-9-7-8-10-12-16-14(4,5)6/h15-16H,7-12H2,1-6H3",pKb2,3,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"hexane, 1,6-bis-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin300,CCCCCCN(CC(C)O)CC(C)O,"InChI=1S/C12H27NO2/c1-4-5-6-7-8-13(9-11(2)14)10-12(3)15/h11-12,14-15H,4-10H2,1-3H3",pKaH1,8.5,,No details,,Uncertain,B81,,,"hexane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin301,CC(C)NCCCCCCNC(C)C,"InChI=1S/C12H28N2/c1-11(2)13-9-7-5-6-8-10-14-12(3)4/h11-14H,5-10H2,1-4H3",pKb1,2.79,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"hexane, 1,6-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin301,CC(C)NCCCCCCNC(C)C,"InChI=1S/C12H28N2/c1-11(2)13-9-7-5-6-8-10-14-12(3)4/h11-14H,5-10H2,1-4H3",pKb2,3.06,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"hexane, 1,6-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH1,11.857,0,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH2,10.762,0,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH1,11.468,10,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH2,10.375,10,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH1,11.105,20,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH2,10.014,20,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH1,10.93,25,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2) -(Interpolated)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH2,9.83,25,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2) -(Interpolated)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH1,10.763,30,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH2,9.674,30,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH1,10.441,40,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH2,9.354,40,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH1,10.137,50,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH2,9.052,50,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH1,9.85,60,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH2,8.767,60,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin303,CCCCCCNCCCCCC,"InChI=1S/C12H27N/c1-3-5-7-9-11-13-12-10-8-6-4-2/h13H,3-12H2,1-2H3",pKaH1,11.01,25,"C=0.0008 to 0.03, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"hexane, 1-hexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin304,N=C(NN)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"InChI=1S/C6H4F11N3/c7-2(8,1(18)20-19)3(9,10)4(11,12)5(13,14)6(15,16)17/h19H2,(H2,18,20)",pKb,10.83,,No details,,Uncertain,B131,,,"hexane, undecafluoro-1-hydrazino-1-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin305,C#CCCCCN(C)C,"InChI=1S/C8H15N/c1-4-5-6-7-8-9(2)3/h1H,5-8H2,2-3H3",pKaH1,9.16,,C=0.04,E3dg,Uncertain,C3,,,"hex-5-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin306,CCCCCCCN,"InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3",pKaH1,10.66,25,"C=0.0008 to 0.02, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"heptane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin307,CCCCCC(C)N,"InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3",pKaH1,11.13,19,"C=0.005, extrapolation from water, ethanol mixtures",E3bg,Approximate,V12,,,"heptane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin307,CCCCCC(C)N,"InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3",pKaH1,10.8,19,C=0.01,E3dg,Approximate,G21,,,"heptane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin307,CCCCCC(C)N,"InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3",pKaH1,10.67,25,C=0.01,E3dg,Approximate,G21,,,"heptane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin308,CCCCCC(C)(C)N,"InChI=1S/C8H19N/c1-4-5-6-7-8(2,3)9/h4-7,9H2,1-3H3",pKaH1,10.92,16,C=0.01,E3bg,Approximate,V12,,,"heptane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin308,CCCCCC(C)(C)N,"InChI=1S/C8H19N/c1-4-5-6-7-8(2,3)9/h4-7,9H2,1-3H3",pKaH1,10.71,18,C=0.01,E3dg,Approximate,G21,,,"heptane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin308,CCCCCC(C)(C)N,"InChI=1S/C8H19N/c1-4-5-6-7-8(2,3)9/h4-7,9H2,1-3H3",pKaH1,10.56,25,C=0.01,E3dg,Approximate,G21,,,"heptane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin309,CC(C)CCCC(C)N,"InChI=1S/C8H19N/c1-7(2)5-4-6-8(3)9/h7-8H,4-6,9H2,1-3H3",pKaH1,10.28,25,C=0.0006 to 0.002,E3d,Uncertain,L14,,,"heptane, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin310,CCCCC(CC)CON(C(C)(C)O)C(C)(C)O,"InChI=1S/C14H31NO3/c1-7-9-10-12(8-2)11-18-15(13(3,4)16)14(5,6)17/h12,16-17H,7-11H2,1-6H3",pKaH1,7.7,,No details,,Uncertain,B81,,,"heptane, 3-(bis-2-hydroxypropyl)amino-oxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin311,CCCCCC(C)NC,"InChI=1S/C8H19N/c1-4-5-6-7-8(2)9-3/h8-9H,4-7H2,1-3H3",pKaH1,10.99,17,C=0.005,E3dg,Approximate,G21,,,"heptane, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin311,CCCCCC(C)NC,"InChI=1S/C8H19N/c1-4-5-6-7-8(2)9-3/h8-9H,4-7H2,1-3H3",pKaH1,10.82,25,C=0.005,E3dg,Approximate,G21,,,"heptane, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin313,CCCCCCCCN,"InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3",pKaH1,10.65,25,"C=0.0008 to 0.02, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"octane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin313,CCCCCCCCN,"InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3",pKaH1,11.18,18.5,"C=0.005, extrapolation from water, ethanol mixtures",E3bg,Approximate,V12,,,"octane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin313,CCCCCCCCN,"InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3",pKaH1,10.7,19,C=0.005,E3dg,Approximate,G21,,,"octane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin313,CCCCCCCCN,"InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3",pKaH1,10.57,25,C=0.005,E3dg,Approximate,G21,,,"octane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin314,CCCCCCC(C)N,"InChI=1S/C8H19N/c1-3-4-5-6-7-8(2)9/h8H,3-7,9H2,1-2H3",pKaH1,10.49,25,C=0.02,E3dg,Approximate,D24,,,"octane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin315,CC(=NO)C(C)(C)CCCCCN,"InChI=1S/C10H22N2O/c1-9(12-13)10(2,3)7-5-4-6-8-11/h13H,4-8,11H2,1-3H3",pKaH1,9.12,24.2,"I=0.27, ""mixed"" constant",E3bg,Approximate,M61,,,"octane, 1-amino-7-hydroxyimino-6,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin316,CCCCCC(O)C(C)(C)N,"InChI=1S/C9H21NO/c1-4-5-6-7-8(11)9(2,3)10/h8,11H,4-7,10H2,1-3H3",pKaH1,9.85,25,C=0.0006 to 0.002,E3d,Uncertain,L14,,,"octane, 2-amino-3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin317,CCCCCCCCN(CC(C)O)CC(C)O,"InChI=1S/C14H31NO2/c1-4-5-6-7-8-9-10-15(11-13(2)16)12-14(3)17/h13-14,16-17H,4-12H2,1-3H3",pKaH1,8.3,,No details,,Uncertain,B81,,,"octane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin318,NCCCCCCCCN,InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2,pKaH1,11,20,Ref. from S22,,Uncertain,R33,,,"octane, 1,8-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin318,NCCCCCCCCN,InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2,pKaH2,10.1,20,Ref. from S22,,Uncertain,R33,,,"octane, 1,8-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin319,CC(=NO)C(C)(C)C(N)C(N)C(C)(C)C(C)=NO,"InChI=1S/C12H26N4O2/c1-7(15-17)11(3,4)9(13)10(14)12(5,6)8(2)16-18/h9-10,17-18H,13-14H2,1-6H3",pKaH1,8.34,24.2,"I=0.27, “mixed” constants",E3bg,Approximate,M61,,,"octane, 4,5-diamino-2,7-bishydroxyimino-3,3,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin319,CC(=NO)C(C)(C)C(N)C(N)C(C)(C)C(C)=NO,"InChI=1S/C12H26N4O2/c1-7(15-17)11(3,4)9(13)10(14)12(5,6)8(2)16-18/h9-10,17-18H,13-14H2,1-6H3",pKaH2,5.58,24.2,"I=0.27, “mixed” constants",E3bg,Approximate,M61,,,"octane, 4,5-diamino-2,7-bishydroxyimino-3,3,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin320,CCCCCCCCNCCCCCCCC,"InChI=1S/C16H35N/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3",pKaH1,11.01,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"octane, 1-octylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin321,CCCCCCCCCN,"InChI=1S/C9H21N/c1-2-3-4-5-6-7-8-9-10/h2-10H2,1H3",pKaH1,10.64,25,"C=0.0008 to 0.02, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"Nonane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin322,CCCCCCCCCCN,"InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3",pKaH1,10.64,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"decane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin323,CCCCCCCCCCN(CC(C)O)CC(C)O,"InChI=1S/C16H35NO2/c1-4-5-6-7-8-9-10-11-12-17(13-15(2)18)14-16(3)19/h15-16,18-19H,4-14H2,1-3H3",pKaH1,7.6,,No details,,Uncertain,B81,,,"decane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin324,CCCCCCCCCCCN,"InChI=1S/C11H25N/c1-2-3-4-5-6-7-8-9-10-11-12/h2-12H2,1H3",pKaH1,10.63,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"undecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin325,CCCCCCCCCCCCN,"InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3",pKaH1,10.63,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"dodecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin326,CCCCCCCCCCCCN(CC(C)O)CC(C)O,"InChI=1S/C18H39NO2/c1-4-5-6-7-8-9-10-11-12-13-14-19(15-17(2)20)16-18(3)21/h17-18,20-21H,4-16H2,1-3H3",pKaH1,6.2,,No details,,Uncertain,B81,,,"dodecane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin327,CCCCCCCCCCCCNCCCCCCCCCCCC,"InChI=1S/C24H51N/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3",pKaH1,11,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"dodecane, 1-dodecylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin328,CCCCCCCCCCCCCN,"InChI=1S/C13H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-14H2,1H3",pKaH1,10.63,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"tridecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin329,CCCCCCCCCCCCCNCCCCCCCCCCCCC,"InChI=1S/C26H55N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3",pKaH1,11,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"tridecane, 1-tridecylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin330,CCCCCCCCCCCCCCN,"InChI=1S/C14H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-15H2,1H3",pKaH1,10.62,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"tetradecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin331,CCCCCCCCCCCCCCN(CC(C)O)CC(C)O,"InChI=1S/C20H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21(17-19(2)22)18-20(3)23/h19-20,22-23H,4-18H2,1-3H3",pKaH1,5.6,,No details,,Uncertain,B81,,,"tetradecane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin332,CCCCCCCCCCCCCCCN,"InChI=1S/C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-16H2,1H3",pKaH1,10.61,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"pentadecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin333,CCCCCCCCCCCCCCCNCCCCCCCCCCCCCCC,"InChI=1S/C30H63N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3",pKaH1,11,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"pentadecane, 1-pentadecylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin334,CCCCCCCCCCCCCCCCN,"InChI=1S/C16H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-17H2,1H3",pKaH1,10.61,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"hexadecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin335,CCCCCCCCCCCCCCCCN(CC(C)O)CC(C)O,"InChI=1S/C22H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(2)24)20-22(3)25/h21-22,24-25H,4-20H2,1-3H3",pKaH1,4.8,,No details,,Uncertain,B81,,,"hexadecane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin336,CCCCCCCCCCCCCCCCCN,"InChI=1S/C17H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-18H2,1H3",pKaH1,10.6,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"heptadecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin337,CCCCCCCCCCCCCCCCCCN,"InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3",pKaH1,10.6,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"octadecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin338,CCCCCCCCCCCCCCCCCCN(CC(C)O)CC(C)O,"InChI=1S/C24H51NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(2)26)22-24(3)27/h23-24,26-27H,4-22H2,1-3H3",pKaH1,4.6,,No details,,Uncertain,B81,,,"octadecane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin339,CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC,"InChI=1S/C36H75N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3",pKaH1,11,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"octadecane, 1-octadecylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin340,CCCCCCCCCCCCCCCCCCCCCCN,"InChI=1S/C22H47N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-23H2,1H3",pKaH1,10.6,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"docosane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin341,c1ccc(-c2[cH+]c2-c2ccccc2)cc1,InChI=1S/C15H11/c1-3-7-12(8-4-1)14-11-15(14)13-9-5-2-6-10-13/h1-11H/q+1,pKaH1,0.32,,,O6,Uncertain,B100,,,Diphenylcyclopropenium ion,['manual_no_smiles'],1,,perrin,,AH,, -perrin342,c1ccc(-c2c(-c3ccccc3)[c+]2-c2ccccc2)cc1,InChI=1S/C21H15/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)21(19)18-14-8-3-9-15-18/h1-15H/q+1,pKaH1,3.18,,"For pK values of other aryl-substituted cyclopropenium ions in 23% ethanol, see B99",O6,Uncertain,B100,,,Triphenylcyclopropenium ion,['manual_no_smiles'],1,,perrin,,AH,,23% ethanol -perrin343a,N[C@H]1[C@H](CCC1)O,"InChI=1S/C5H11NO/c6-4-2-1-3-5(4)7/h4-5,7H,1-3,6H2/t4-,5+/m1/s1",pKaH1,9.7,25,C=0.15,E3d,Approximate,G7,,,"cyclopentane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin343b,N[C@H]1[C@@H](CCC1)O,"InChI=1S/C5H11NO/c6-4-2-1-3-5(4)7/h4-5,7H,1-3,6H2/t4-,5-/m1/s1",pKaH1,9.28,25,C=0.15,E3d,Approximate,G7,,,"cyclopentane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin343,NC1CCCC1O,"InChI=1S/C5H11NO/c6-4-2-1-3-5(4)7/h4-5,7H,1-3,6H2",pKaH1,9.2,25,C=0.15,E3dh,Approximate,M59,,,"cyclopentane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin344,CNC1CCCC1O,"InChI=1S/C6H13NO/c1-7-5-3-2-4-6(5)8/h5-8H,2-4H2,1H3",pKaH1,10.06,25,C=0.15,E3dh,Approximate,M59,,,"cyclopentane, 1-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin345,CNC1CCCC1,"InChI=1S/C6H13N/c1-7-6-4-2-3-5-6/h6-7H,2-5H2,1H3",pKaH1,10.85,25,No details,,Uncertain,M58,,,"cyclopentane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin346,N=C1CCCC1,"InChI=1S/C5H9N/c6-5-3-1-2-4-5/h6H,1-4H2",pKaH1,8.95,,,Polarogr.,,B102,,,Cyclopentanimine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin347,NC1CCCCC1,"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2",pKaH1,10.66,24,I=0.01,E3ah,Approximate,H16,, Other measurement: W2,"cyclohexane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin347,NC1CCCCC1,"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2",pKaH1,11.02,16,C=0.01,E3bg,Approximate,V12,, Other measurement: W2,"cyclohexane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin347,NC1CCCCC1,"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2",pKaH1,10.83,18,C=0.01,E3dg,Approximate,G21,, Other measurement: W2,"cyclohexane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin347,NC1CCCCC1,"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2",pKaH1,10.68,25,C=0.01,E3dg,Approximate,G21,, Other measurement: W2,"cyclohexane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin348,NC1CCCCC1Cl,"InChI=1S/C6H12ClN/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,8H2",pKaH1,9.49,not_stated,25,,Uncertain,M58,,,"cyclohexane, 1-amino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin349a,N[C@H]1[C@H](CCCC1)O,"InChI=1S/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/t5-,6+/m1/s1",pKaH1,9.72,25,C=0.15,E3d,Approximate,G7,,,"cyclohexane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin349b,N[C@H]1[C@@H](CCCC1)O,"InChI=1S/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/t5-,6-/m1/s1",pKaH1,9.63,25,C=0.15,E3d,Approximate,G7,,,"cyclohexane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin349,NC1CCCCC1O,"InChI=1S/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2",pKaH1,9.53,25,C=0.15,E3dh,Approximate,M59,,,"cyclohexane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin350,CC1CCC(O)C(N)C1,"InChI=1S/C7H15NO/c1-5-2-3-7(9)6(8)4-5/h5-7,9H,2-4,8H2,1H3",pKaH1,9.38,25,"C=0.15, isomers",E3dh,Approximate,M59,,,"cyclohexane, 1-amino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin350,CC1CCC(O)C(N)C1,"InChI=1S/C7H15NO/c1-5-2-3-7(9)6(8)4-5/h5-7,9H,2-4,8H2,1H3",pKaH1,9.44,25,"C=0.15, isomers",E3dh,Approximate,M59,,,"cyclohexane, 1-amino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin351,CC1CCCC(O)C1N,"InChI=1S/C7H15NO/c1-5-3-2-4-6(9)7(5)8/h5-7,9H,2-4,8H2,1H3",pKaH1,9.39,25,C=0.15,E3dh,Approximate,M59,,,"cyclohexane, 1-amino-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin352,CC(C)C1CC[C@H](C)C[C@H]1N,"InChI=1S/C10H21N/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6,11H2,1-3H3/t8-,9?,10+/m0/s1",pKaH1,10.52,17,"C=0.01, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"cyclohexane, cis-1-amino-2-isopropyl-5-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin352,CC(C)C1CC[C@H](C)C[C@H]1N,"InChI=1S/C10H21N/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6,11H2,1-3H3/t8-,9?,10+/m0/s1",pKaH1,10.35,25,"C=0.01, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"cyclohexane, cis-1-amino-2-isopropyl-5-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin353,CC(C)C1CC[C@@H](C)C[C@H]1N,"InChI=1S/C10H21N/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6,11H2,1-3H3/t8-,9?,10-/m1/s1",pKaH1,10.63,18,"C=0.01, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"cyclohexane, trans-1-amino-2-isopropyl-5-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin353,CC(C)C1CC[C@@H](C)C[C@H]1N,"InChI=1S/C10H21N/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6,11H2,1-3H3/t8-,9?,10-/m1/s1",pKaH1,10.48,25,"C=0.01, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"cyclohexane, trans-1-amino-2-isopropyl-5-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin354,NCC1CCCCC1,"InChI=1S/C7H15N/c8-6-7-4-2-1-3-5-7/h7H,1-6,8H2",pKaH1,10.59,18,C=0.01,E3dg,Approximate,G21,,,"cyclohexane, aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin354,NCC1CCCCC1,"InChI=1S/C7H15N/c8-6-7-4-2-1-3-5-7/h7H,1-6,8H2",pKaH1,10.49,25,C=0.01,E3dg,Approximate,G21,,,"cyclohexane, aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin355,CC1(N)CCCCC1,"InChI=1S/C7H15N/c1-7(8)5-3-2-4-6-7/h2-6,8H2,1H3",pKaH1,10.36,25,No details,,Uncertain,M58,,,"cyclohexane, 1-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin356,C[C@H]1CCCC[C@H]1N,"InChI=1S/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/t6-,7+/m0/s1",pKaH1,10.6,20,C=0.01,E3dg,Approximate,G21,,,"cyclohexane, cis-1-amino-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin356,C[C@H]1CCCC[C@H]1N,"InChI=1S/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/t6-,7+/m0/s1",pKaH1,10.49,25,C=0.01,E3dg,Approximate,G21,,,"cyclohexane, cis-1-amino-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin357,C[C@@H]1CCCC[C@H]1N,"InChI=1S/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/t6-,7-/m1/s1",pKaH1,10.62,20,C=0.01,E3dg,Approximate,G21,,,"cyclohexane, trans-1-amino-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin357,C[C@@H]1CCCC[C@H]1N,"InChI=1S/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/t6-,7-/m1/s1",pKaH1,10.51,25,C=0.01,E3dg,Approximate,G21,,,"cyclohexane, trans-1-amino-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin357,C[C@@H]1CCCC[C@H]1N,"InChI=1S/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/t6-,7-/m1/s1",pKaH1,10.56,25,No details,,Uncertain,M58,,,"cyclohexane, trans-1-amino-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin358a,N[C@@H]1C[C@@H](CCC1)C,"InChI=1S/C7H15N/c1-6-3-2-4-7(8)5-6/h6-7H,2-5,8H2,1H3/t6-,7+/m1/s1",pKaH1,10.56,25,No details,,Uncertain,M58,,,"cyclohexane, 1-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin358b,N[C@@H]1C[C@H](CCC1)C,"InChI=1S/C7H15N/c1-6-3-2-4-7(8)5-6/h6-7H,2-5,8H2,1H3/t6-,7-/m0/s1",pKaH1,10.61,25,No details,,Uncertain,M58,,,"cyclohexane, 1-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), -perrin359,C[C@H]1CC[C@H](N)CC1,"InChI=1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7-",pKaH1,10.48,25,No details,,Uncertain,M58,,,"cyclohexane, trans-1-amino-4-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin360,CC(N)CC1CCCCC1,"InChI=1S/C9H19N/c1-8(10)7-9-5-3-2-4-6-9/h8-9H,2-7,10H2,1H3",pKaH1,10.14,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"cyclohexane, (2-amino)propyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin361,CC(C)(C)NC1CCCCC1,"InChI=1S/C10H21N/c1-10(2,3)11-9-7-5-4-6-8-9/h9,11H,4-8H2,1-3H3",pKaH1,11.34,20,C=0.005,E3dg,Approximate,G21,,,"cyclohexane, t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin361,CC(C)(C)NC1CCCCC1,"InChI=1S/C10H21N/c1-10(2,3)11-9-7-5-4-6-8-9/h9,11H,4-8H2,1-3H3",pKaH1,11.23,25,C=0.005,E3dg,Approximate,G21,,,"cyclohexane, t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin362,CNC1CCCCC1Cl,"InChI=1S/C7H14ClN/c1-9-7-5-3-2-4-6(7)8/h6-7,9H,2-5H2,1H3",pKaH1,9.85,25,No details,,Uncertain,M58,,,"cyclohexane, 1-chloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin363,N[C@@H]1CCCC[C@@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+",pKaH1,10.19,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin363,N[C@@H]1CCCC[C@@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+",pKaH2,6.43,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin363,N[C@@H]1CCCC[C@@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+",pKaH1,9.93,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin363,N[C@@H]1CCCC[C@@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+",pKaH2,6.13,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin363,N[C@@H]1CCCC[C@@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+",pKaH1,9.66,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin363,N[C@@H]1CCCC[C@@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+",pKaH2,5.94,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin363,N[C@@H]1CCCC[C@@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+",pKaH1,9.39,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin363,N[C@@H]1CCCC[C@@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+",pKaH2,5.68,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin364,N[C@@H]1CCCC[C@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1",pKaH1,10.24,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin364,N[C@@H]1CCCC[C@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1",pKaH2,6.71,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin364,N[C@@H]1CCCC[C@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1",pKaH1,9.94,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin364,N[C@@H]1CCCC[C@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1",pKaH2,6.47,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin364,N[C@@H]1CCCC[C@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1",pKaH1,9.6,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin364,N[C@@H]1CCCC[C@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1",pKaH2,6.2,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin364,N[C@@H]1CCCC[C@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1",pKaH1,9.38,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin364,N[C@@H]1CCCC[C@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1",pKaH2,5.96,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin365,c1ccc(CC(Cc2ccccc2)NCC2CCCCC2)cc1,"InChI=1S/C22H29N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)23-18-21-14-8-3-9-15-21/h1-2,4-7,10-13,21-23H,3,8-9,14-18H2",pKaH1,6.95,,"Not stated, probably in 5% n-propanol",E3b,Uncertain,E4,,,"cyclohexane, (dibenzylmethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol -perrin366,CN(C)C1CCCCC1,"InChI=1S/C8H17N/c1-9(2)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3",pKaH1,10.72,25,No details,,Uncertain,M58,,,"cyclohexane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin367,CN(C)C1CCCCC1O,"InChI=1S/C8H17NO/c1-9(2)7-5-3-4-6-8(7)10/h7-8,10H,3-6H2,1-2H3",pKaH1,10.32,25,C=0.15,E3dh,Approximate,M59,,,"cyclohexane, 1-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin368,CC(C)NCC(O)C1CCC(O)CC1,"InChI=1S/C11H23NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h8-14H,3-7H2,1-2H3",pKaH1,10.23,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Uncertain,L31,,,"cyclohexane, 1-hydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin369,CNC1CCCCC1,"InChI=1S/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3",pKaH1,11.04,25,No details,,Uncertain,M58,,,"cyclohexane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin370,CNC(C)CC1CCCCC1,"InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3",pKaH1,10.52,25,"C=0.0006 to 0.002, extrapolation from water, ethanol mixtures",E3d,Uncertain,L14,,,"cyclohexane, (2-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin372,C[Si](C)(C)CNC1CCCCC1,"InChI=1S/C10H23NSi/c1-12(2,3)9-11-10-7-5-4-6-8-10/h10-11H,4-9H2,1-3H3",pKb,3.04,25,,E3bg,Uncertain,N28,,,"cyclohexane, trimethylsilylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,room_temp., -perrin373,N=C1CCCCC1,"InChI=1S/C6H11N/c7-6-4-2-1-3-5-6/h7H,1-5H2",pKaH1,9.15,,,Polarogr.,,B102,,,Cyclohexanimine,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin376,CN=C1CCCCC1,"InChI=1S/C7H13N/c1-8-7-5-3-2-4-6-7/h2-6H2,1H3",pKaH1,9.43,,,Polarogr.,,B102,,,"cyclohexanimine, N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin377,NC1C=CCCC1,"InChI=1S/C6H11N/c7-6-4-2-1-3-5-6/h2,4,6H,1,3,5,7H2",pKaH1,10.42,25,No details,,Uncertain,M58,,,"cyclohex-1-ene, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin378,CC1=CCCCC1N,"InChI=1S/C7H13N/c1-6-4-2-3-5-7(6)8/h4,7H,2-3,5,8H2,1H3",pKaH1,10.37,25,No details,,Uncertain,M58,,,"cyclohex-1-ene, 3-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin379,CC1(C)CC(Nc2ccccc2)=CC(=Nc2ccccc2)C1,"InChI=1S/C20H22N2/c1-20(2)14-18(21-16-9-5-3-6-10-16)13-19(15-20)22-17-11-7-4-8-12-17/h3-13,21H,14-15H2,1-2H3",pKaH1,9.89,25,"I=0.002, very sparingly soluble",E3bh,Uncertain,S29,,,"cyclohex-1-ene, 1-anilino-5,5-dimethyl-3-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin380,CCN=C1C=C(NCC)CC(C)(C)C1,"InChI=1S/C12H22N2/c1-5-13-10-7-11(14-6-2)9-12(3,4)8-10/h7,13H,5-6,8-9H2,1-4H3",pKaH1,12.13,25,"I=0.005 to 0.008, f+/- assumed same as for KCl",E3ah,Uncertain,S29,,,"cyclohex-1-ene, 1-ethylamino-3-ethylimino-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin381,NC1CCCCCC1O,"InChI=1S/C7H15NO/c8-6-4-2-1-3-5-7(6)9/h6-7,9H,1-5,8H2",pKaH1,9.25,25,C=0.15,E3dh,Approximate,M59,,,"cycloheptane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin382,NC1CCCCCC1N,"InChI=1S/C7H16N2/c8-6-4-2-1-3-5-7(6)9/h6-7H,1-5,8-9H2",pKaH1,10.48,10,"I=0.002 -Possibly the pK for the trans form",E3bg,Approximate,B60,,,"cycloheptane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin382,NC1CCCCCC1N,"InChI=1S/C7H16N2/c8-6-4-2-1-3-5-7(6)9/h6-7H,1-5,8-9H2",pKaH2,6.67,10,"I=0.002 -Possibly the pK for the trans form",E3bg,Approximate,B60,,,"cycloheptane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin383,CN=c1cccccc1NC,"InChI=1S/C9H12N2/c1-10-8-6-4-3-5-7-9(8)11-2/h3-7H,1-2H3,(H,10,11)",pKb,3.8,,No details,,Uncertain,B94,,,"cyclohept-1,3,5-triene, 1-methylamino-7-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin385b,CC1(C)C2CCC1(C)C(N)C2,"InChI=1S/C10H19N/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6,11H2,1-3H3",pKaH1,10.17,25,"C=0.002, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,Bornylamine,"['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, -perrin386a,CC1(C)[C@@H]2CC[C@@]1(C)[C@H](N)C2,"InChI=1S/C10H19N/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6,11H2,1-3H3/t7-,8-,10+/m1/s1",pKaH1,10.01,25,"C=0.002, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,Neobornylamine,['manual_no_smiles'],1,,perrin,,AH,, -perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.603,25,"(c), C=5x10-4 -Method includes activity corrections",O5,Reliable,B66,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.686,20,"(c) -Method includes activity corrections",O5,Reliable,B65,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.606,25,"(c) -Method includes activity corrections",O5,Reliable,B65,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.527,30,"(c) -Method includes activity corrections",O5,Reliable,B65,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.445,35,"(c) -Method includes activity corrections",O5,Reliable,B65,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.366,40,"(c) -Method includes activity corrections",O5,Reliable,B65,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.62,25,"(c), I<0.01","E1cg, R4",Reliable,B1,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.63,25,"(m), m=3x10-4, I=0.05 -Method includes activity corrections",O5,Reliable,F14,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.64,25,I=0.002 to 0.008,"E3cg, R2c",Approximate,G63,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.62,18,I=0.009 to 0.019,E3bg,Approximate,B103,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.64,21,I=0.01,E3ah,Approximate,H16,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.54,28,I=0.01,E3ah,Approximate,H16,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.62,25,I=0.01,E3bg,Approximate,B53,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.6,25,"C=0.001, I=0.02",O5,Approximate,B142,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.58,25,I=0.05,O5,Approximate,B37,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.62,25,"κ=2, C=0.01 to 0.02","C1, K1b",Approximate,J5,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.78,14.8,"(c) C=0.004 to 0.6, I=0.002 to 0.3, extrapolation to C=0, I=0",E3dg,Reliable,P11,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.596,25,"(c) C=0.004 to 0.6, I=0.002 to 0.3, extrapolation to C=0, I=0",E3dg,Reliable,P11,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.428,34.9,"(c) C=0.004 to 0.6, I=0.002 to 0.3, extrapolation to C=0, I=0",E3dg,Reliable,P11,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,5.093,20,"In 99.6% D2O, deuterium gas electrode, I=0.005",E3d,Approximate,S27,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,D2O -perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.608,20,"In water, I=0.005",E3dg,Approximate,S27,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin388,O=c1c(=O)n1Nc1ccc(Cl)cc1,"InChI=1S/C8H5ClN2O2/c9-5-1-3-6(4-2-5)10-11-7(12)8(11)13/h1-4,10H",pKaH1,9.5,22.5,,O5,Uncertain,G1,,,"aniline, N-acetimido-4-chloro-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,22.5+2.5, -perrin389,CC(=O)Nc1ccccc1,"InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)",pKaH1,0.5,25,Rate of inversion of sucrose,,Uncertain,H11,, For pKs of methyl derivatives see ref. A73,"aniline, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin389,CC(=O)Nc1ccccc1,"InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)",pKaH1,-1,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",O6,Uncertain,L15,, For pKs of methyl derivatives see ref. A73,"aniline, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HClO4 and acetic acid -perrin389,CC(=O)Nc1ccccc1,"InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)",pKaH1,1.32,55,Rate of inversion of sucrose,Cat.,Uncertain,A73,, For pKs of methyl derivatives see ref. A73,"aniline, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin390,CC(=O)c1ccccc1N,"InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3",pKaH1,2.22,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin390,CC(=O)c1ccccc1N,"InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3",pKaH1,2.4,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin391,CC(=O)c1cccc(N)c1,"InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3",pKaH1,3.56,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin391,CC(=O)c1cccc(N)c1,"InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3",pKaH1,3.59,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin391,CC(=O)c1cccc(N)c1,"InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3",pKaH1,3.6,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin392,CC(=O)c1ccc(N)cc1,"InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3",pKaH1,2.75,25,Predicted from measurements in glacial acetic acid,,Uncertain,H9,,,"aniline, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin392,CC(=O)c1ccc(N)cc1,"InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3",pKaH1,2.29,20,"I=0.1 (KCl), concentration constant",E1dg,Approximate,W36,,,"aniline, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin392,CC(=O)c1ccc(N)cc1,"InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3",pKaH1,2.19,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin392,CC(=O)c1ccc(N)cc1,"InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3",pKaH1,2.2,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin393,CC(=O)N(C)c1ccccc1,"InChI=1S/C9H11NO/c1-8(11)10(2)9-6-4-3-5-7-9/h3-7H,1-2H3",pKaH1,-0.5,25,Predicted from measurements in glacial acetic acid,,Uncertain,H9,,,"aniline, N-acetyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin394,CCCN(C(C)=O)c1ccccc1,"InChI=1S/C11H15NO/c1-3-9-12(10(2)13)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3",pKaH1,-0.6,25,Predicted from measurements in glacial acetic acid,,Uncertain,H7,,,"aniline, N-acetyl-N-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin395,CC(=O)Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)",pKb,12.6,25,"I=0.2 =corrected from glacial acetic acid, using calibration curve, chloranil electrode",O5,Uncertain,R25,,,"aniline, N'-acetyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,room_temp., -perrin395,CC(=O)Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)",pKaH1,5.32,25,"I=0.2 =corrected from glacial acetic acid, using calibration curve, chloranil electrode",O5,Uncertain,R25,,,"aniline, N'-acetyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,room_temp., -perrin395,CC(=O)Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)",pKaH1,5.38,,"I=0.2 =corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"aniline, N'-acetyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin395,CC(=O)Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)",pKb,12.2,,"I=0.2 =corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-acetyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, -perrin396,C=CCNc1ccccc1,"InChI=1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2",pKaH1,4.17,25,,E3dg,Approximate,W43,,,"aniline, N-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin397,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKaH1,4.47,20,"-log f = AI^[1/3] -Ref. corr. by K66",E3a,Uncertain,K68,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin397,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKaH2,1.3,20,"-log f = AI^[1/3] -Ref. corr. by K66",E3a,Uncertain,K68,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin397,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKaH1,4.85,25,"-log f = AI^[1/3] -Ref. corr. by K66",,,K15,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin397,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKb1,9.51,,C=4x10-5,,,C5,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin397,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKb2,13.28,,C=4x10-5,,,C5,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin397,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKaH1,4.57,20,C=4x10-5,O5,Approximate,W30,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin397,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKaH2,0.8,20,"C=8x10-5, in aq. H2SO4 solutions",O6,Approximate,W30,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin397,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKaH1,4.74,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin397,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKaH2,0.6,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin397,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKaH1,4.6,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH1,4.88,20,"-log f = AI^[1/3] -Ref. corr. by K66",E3a,Uncertain,K68,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH2,2.65,20,"-log f = AI^[1/3] -Ref. corr. by K66",E3a,Uncertain,K68,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH1,5.38,25,"-log f = AI^[1/3] -Ref. corr. by K66",,,K15,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH1,4.98,25,"I=0.1 (KCl), concentration constants",E3b,Approximate,W35,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH2,2.41,25,"I=0.1 (KCl), concentration constants",E3b,Approximate,W35,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH2,2.239,25,I=0.0015 to 0.01,"O6, R4",Reliable,W35,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH1,5.11,20,"I=0.1 (KCl), concentration constants",E1dg,Approximate,W36,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH2,2.5,20,"I=0.1 (KCl), concentration constants",E1dg,Approximate,W36,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH1,5,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH2,2.3,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH1,5,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH2,2.4,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH1,6.16,25,"I=0.1 (KCl), concentration constants",E3b,Approximate,W35,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH2,2.89,25,"I=0.1 (KCl), concentration constants",E3b,Approximate,W35,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH2,2.668,25,I=0.0015 to 0.01,"O6, R4",Reliable,W35,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH1,6.31,20,"I=0.1 (KCl), concentration constants",E1dg,Approximate,W36,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH2,2.97,20,"I=0.1 (KCl), concentration constants",E1dg,Approximate,W36,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH1,6.2,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH2,2.7,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH1,6.2,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH2,2.8,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH1,6.247,18,C=0.005 to 0.1,"E3dh, R4",Approximate,K53,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH2,2.74,18,C=0.005 to 0.1,"E3dh, R4",Approximate,K53,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH1,6.08,20,"-log f = AI^[1/3] -Ref. corr. by K66",E3a,Uncertain,K68,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH2,3.29,20,"-log f = AI^[1/3] -Ref. corr. by K66",E3a,Uncertain,K68,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH1,6.3,25,"-log f = AI^[1/3] -Ref. corr. by K66",,,K15,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKb1,7.92,,"-log f = AI^[1/3] -Ref. corr. by K66",,,C5,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKb2,11.03,,"-log f = AI^[1/3] -Ref. corr. by K66",,,C5,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH1,6.34,25,"I=0.3 ""mixed"" constant",Method not stated,Uncertain,H66,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH2,3.11,25,"I=0.3 ""mixed"" constant",Method not stated,Uncertain,H66,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin400,Nc1ccc(C(=O)c2ccc(N)cc2)cc1,"InChI=1S/C13H12N2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H,14-15H2",pKaH1,2.932,25,"In aq. HCl solutions, I=0.04 to 0.12 (K2)","O5, R4",Reliable,S5,,,"aniline, 4-(p-aminobenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin400,Nc1ccc(C(=O)c2ccc(N)cc2)cc1,"InChI=1S/C13H12N2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H,14-15H2",pKaH2,1.367,25,"In aq. HCl solutions, I=0.04 to 0.12 (K2)","O5, R4",Reliable,S5,,,"aniline, 4-(p-aminobenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin401,Nc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,"InChI=1S/C13H13N3O3S/c14-10-3-1-9(2-4-10)13(17)16-11-5-7-12(8-6-11)20(15,18)19/h1-8H,14H2,(H,16,17)(H2,15,18,19)",pKaH1,5.2,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"aniline, N'-p-aminobenzoyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin401,Nc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,"InChI=1S/C13H13N3O3S/c14-10-3-1-9(2-4-10)13(17)16-11-5-7-12(8-6-11)20(15,18)19/h1-8H,14H2,(H,16,17)(H2,15,18,19)",pKb1,11.57,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-p-aminobenzoyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, -perrin401,Nc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,"InChI=1S/C13H13N3O3S/c14-10-3-1-9(2-4-10)13(17)16-11-5-7-12(8-6-11)20(15,18)19/h1-8H,14H2,(H,16,17)(H2,15,18,19)",pKb2,12.52,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-p-aminobenzoyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, -perrin402,Nc1ccc(O)c(N)c1O,"InChI=1S/C6H8N2O2/c7-3-1-2-4(9)5(8)6(3)10/h1-2,9-10H,7-8H2",pKaH2,2.9,23,,O,Uncertain,E16,,,"aniline, 3-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, -perrin402,Nc1ccc(O)c(N)c1O,"InChI=1S/C6H8N2O2/c7-3-1-2-4(9)5(8)6(3)10/h1-2,9-10H,7-8H2",pKaH1,5.6,23,,O,Uncertain,E16,,,"aniline, 3-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, -perrin402,Nc1ccc(O)c(N)c1O,"InChI=1S/C6H8N2O2/c7-3-1-2-4(9)5(8)6(3)10/h1-2,9-10H,7-8H2",pKa1,9.3,23,,O,Uncertain,E16,,,"aniline, 3-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, -perrin402,Nc1ccc(O)c(N)c1O,"InChI=1S/C6H8N2O2/c7-3-1-2-4(9)5(8)6(3)10/h1-2,9-10H,7-8H2",pKa2,11.5,23,,O,Uncertain,E16,,,"aniline, 3-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, -perrin403,Nc1cc(N)c(O)cc1O,"InChI=1S/C6H8N2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2",pKaH2,3.8,23,,O,Uncertain,E16,,,"aniline, 3-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, -perrin403,Nc1cc(N)c(O)cc1O,"InChI=1S/C6H8N2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2",pKaH1,6,23,,O,Uncertain,E16,,,"aniline, 3-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, -perrin403,Nc1cc(N)c(O)cc1O,"InChI=1S/C6H8N2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2",pKa1,9.8,23,,O,Uncertain,E16,,,"aniline, 3-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, -perrin403,Nc1cc(N)c(O)cc1O,"InChI=1S/C6H8N2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2",pKa2,12,23,,O,Uncertain,E16,,,"aniline, 3-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, -perrin404,N=C(NN)Nc1ccc(N)cc1,"InChI=1S/C7H11N5/c8-5-1-3-6(4-2-5)11-7(9)12-10/h1-4H,8,10H2,(H3,9,11,12)",pKb1,11.52,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, 4-aminoguanidino-",['manual_inconsistent'],1,,perrin,,B,, -perrin404,N=C(NN)Nc1ccc(N)cc1,"InChI=1S/C7H11N5/c8-5-1-3-6(4-2-5)11-7(9)12-10/h1-4H,8,10H2,(H3,9,11,12)",pKb2,12.7,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, 4-aminoguanidino-",['manual_inconsistent'],1,,perrin,,B,, -perrin405,Nc1cccc(N)c1O,"InChI=1S/C6H8N2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H,7-8H2",pKaH2,2.7,23,,O,Uncertain,E16,,,"aniline, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, -perrin405,Nc1cccc(N)c1O,"InChI=1S/C6H8N2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H,7-8H2",pKaH1,5.5,23,,O,Uncertain,E16,,,"aniline, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, -perrin405,Nc1cccc(N)c1O,"InChI=1S/C6H8N2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H,7-8H2",pKa1,10.5,23,,O,Uncertain,E16,,,"aniline, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, -perrin406,Nc1ccc(O)c(N)c1,"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",pKaH2,3.1,23,,O,Uncertain,E16,,,"aniline, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, -perrin406,Nc1ccc(O)c(N)c1,"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",pKaH1,5.7,23,,O,Uncertain,E16,,,"aniline, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, -perrin406,Nc1ccc(O)c(N)c1,"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",pKa1,10.5,23,,O,Uncertain,E16,,,"aniline, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, -perrin407,Nc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1,"InChI=1S/C12H13N3O2S/c13-9-1-3-10(4-2-9)15-11-5-7-12(8-6-11)18(14,16)17/h1-8,15H,13H2,(H2,14,16,17)",pKaH1,10.22,,Corrected from 50% ethanol using calibration curve,E3bg,Uncertain,B47,,,"aniline, N'-p-aminophenyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,,50% ethanol -perrin407,Nc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1,"InChI=1S/C12H13N3O2S/c13-9-1-3-10(4-2-9)15-11-5-7-12(8-6-11)18(14,16)17/h1-8,15H,13H2,(H2,14,16,17)",pKb1,<9,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-p-aminophenyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, -perrin407,Nc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1,"InChI=1S/C12H13N3O2S/c13-9-1-3-10(4-2-9)15-11-5-7-12(8-6-11)18(14,16)17/h1-8,15H,13H2,(H2,14,16,17)",pKb2,12.15,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-p-aminophenyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, -perrin409,NC(=O)NS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C7H9N3O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,8H2,(H3,9,10,11)",pKaH1,5.42,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,," For pK of N-(anilinomethylene)aniline at 35 deg. C in 30% dioxan, see ref. D33","aniline, 4-ureidosulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin409,NC(=O)NS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C7H9N3O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,8H2,(H3,9,10,11)",pKb,12.22,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,," For pK of N-(anilinomethylene)aniline at 35 deg. C in 30% dioxan, see ref. D33","aniline, 4-ureidosulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin410,O=C(Nc1ccccc1)c1ccccc1,"InChI=1S/C13H11NO/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)",pKaH1,1.26,55,Rate of inversion of sucrose,Cat,Uncertain,A73,, For pKs of methyl derivatives see ref. A73,"aniline, N-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin411,Nc1ccc(C(=O)c2ccccc2)cc1,"InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2",pKaH1,2.36,10,"(c), I=0.002 to 0.026","O6, R4",Reliable,S4,,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin411,Nc1ccc(C(=O)c2ccccc2)cc1,"InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2",pKaH1,2.28,15,"(c), I=0.002 to 0.026","O6, R4",Reliable,S4,,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin411,Nc1ccc(C(=O)c2ccccc2)cc1,"InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2",pKaH1,2.24,20,"(c), I=0.002 to 0.026","O6, R4",Reliable,S4,,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin411,Nc1ccc(C(=O)c2ccccc2)cc1,"InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2",pKaH1,2.17,25,"(c), I=0.002 to 0.026","O6, R4",Reliable,S4,,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin411,Nc1ccc(C(=O)c2ccccc2)cc1,"InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2",pKaH1,2.12,30,"(c), I=0.002 to 0.026","O6, R4",Reliable,S4,,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin411,Nc1ccc(C(=O)c2ccccc2)cc1,"InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2",pKaH1,2.06,35,"(c), I=0.002 to 0.026","O6, R4",Reliable,S4,,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin411,Nc1ccc(C(=O)c2ccccc2)cc1,"InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2",pKaH1,2.02,40,"(c), I=0.002 to 0.026","O6, R4",Reliable,S4,,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin412,NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1,"InChI=1S/C13H12N2O3S/c14-19(17,18)12-8-6-11(7-9-12)15-13(16)10-4-2-1-3-5-10/h1-9H,(H,15,16)(H2,14,17,18)",pKaH1,4.57,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"aniline, N'-benzoyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin412,NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1,"InChI=1S/C13H12N2O3S/c14-19(17,18)12-8-6-11(7-9-12)15-13(16)10-4-2-1-3-5-10/h1-9H,(H,15,16)(H2,14,17,18)",pKb,12.22,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-benzoyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, -perrin413,Oc1ccc(NCc2ccccc2)cc1,"InChI=1S/C13H13NO/c15-13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-9,14-15H,10H2",pKaH1,5.1,25,"In 0.2M buffer solutions, concentration constant",From pH-dependence of oxidn.-redn. potentials,Uncertain,F16,," For pK values of N-benzylidene-2-hydroxyaniline and other Schiff’s bases, in 50% dioxan at 25 deg. C, see L4","aniline, N-benzyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin414,NS(=O)(=O)c1ccc(NOCc2ccccc2)cc1,"InChI=1S/C13H14N2O3S/c14-19(16,17)13-8-6-12(7-9-13)15-18-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,14,16,17)",pKa1,3.86,,,E,Uncertain,G29,,,"aniline, N'-benzyloxy-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,A,, -perrin414,NS(=O)(=O)c1ccc(NOCc2ccccc2)cc1,"InChI=1S/C13H14N2O3S/c14-19(16,17)13-8-6-12(7-9-13)15-18-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,14,16,17)",pKb,11.77,,,E,Uncertain,G29,,,"aniline, N'-benzyloxy-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, -perrin415,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.53,25,C=3x10-4,O6,Approximate,B66,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin415,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.57,20,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin415,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.53,25,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin415,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.47,30,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin415,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.42,35,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin415,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.35,40,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin415,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.28,22,"C=2x10-4, McIlvaine's buffers, ""mixed"" constants",O5,Uncertain,G12,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin415,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.55,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin415,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.45,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin416,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.58,25,"C=3x10-4 -Method includes activity corrections",O5,Approximate,B66,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin416,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.6,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin416,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.53,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin416,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.46,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin416,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.39,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin416,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.34,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin416,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.21,24,C=0.004,E3b,Uncertain,G12,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin416,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.54,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin416,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.55,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.86,25,"C=3x10-4 -Method includes activity corrections",O5,Approximate,B66,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.95,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.88,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.8,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.73,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.66,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.8,20.5,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.7,23,C=0.004,E3b,Uncertain,G12,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.9,22.5,C=0.004,O5,Uncertain,G1,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22.5+2.5, -perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.95,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.8,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin418,CC(C)(C)Nc1ccc(Br)cc1,"InChI=1S/C10H14BrN/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7,12H,1-3H3",pKaH1,5.93,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, 4-bromo-N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin419,CN(C)c1ccccc1Br,"InChI=1S/C8H10BrN/c1-10(2)8-6-4-3-5-7(8)9/h3-6H,1-2H3",pKaH1,4.31,25,"C=0.0015, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, 2-bromo-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin420,CN(C)c1ccc(Br)cc1,"InChI=1S/C8H10BrN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3",pKaH1,4.232,25,"(m) I=0.03 to 0.10 -Method includes activity corrections",O5,Reliable,F14,,,"aniline, 4-bromo-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin420,CN(C)c1ccc(Br)cc1,"InChI=1S/C8H10BrN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3",pKaH1,4.282,20,(c),"O1, R4",Reliable,W32,,,"aniline, 4-bromo-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin421,Cc1cc(Br)cc(C)c1N,"InChI=1S/C8H10BrN/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,10H2,1-2H3",pKaH1,3.54,25,"C=10-, McIlvaine buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 4-bromo-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin422,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.64,25,From overlap in methanesulphonic acid solutions,O6,Uncertain,B19,,,"aniline, 2-bromo-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,methanesulphonic acid -perrin422,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.71,25,"In H2SO4, pK of 4-nitroaniline=0.99",O6,Uncertain,H19,,,"aniline, 2-bromo-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+3,H2SO4 -perrin423,COc1ccc(N)cc1Br,"InChI=1S/C7H8BrNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3",pKaH1,4.08,23,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3-bromo-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin423,COc1ccc(N)cc1Br,"InChI=1S/C7H8BrNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3",pKaH1,4.09,17.5,C=0.004,E3b,Approximate,G12,,,"aniline, 3-bromo-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin424,Cc1ccc(N)cc1Br,"InChI=1S/C7H8BrN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3",pKaH1,3.98,23,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3-bromo-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin424,Cc1ccc(N)cc1Br,"InChI=1S/C7H8BrN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3",pKaH1,4.04,17.5,C=0.004,E3b,Approximate,G12,,,"aniline, 3-bromo-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin425,Cc1cc(Br)ccc1N,"InChI=1S/C7H8BrN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3",pKaH1,3.58,25,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 4-bromo-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin426,Cc1cc(Br)cc(C)c1N(C)C,"InChI=1S/C10H14BrN/c1-7-5-9(11)6-8(2)10(7)12(3)4/h5-6H,1-4H3",pKaH1,4.36,23,"C=10.4, Mcllvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 4-bromo-N,N,2,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin427,CCCCOC(=O)c1ccc(N)cc1,"InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3",pKaH1,2.472,25,(c) C=4x10-5,O1,Approximate,R23,,,"aniline, 4-butoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin428,CCCCNc1ccccc1,"InChI=1S/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3",pKaH1,5.12,25,"C=0.002, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin428,CCCCNc1ccccc1,"InChI=1S/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3",pKaH1,4.95,30,"Extrapolation from water, ethanol mixtures",,Uncertain,V13,,,"aniline, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,water ethanol -perrin429,CCCCc1ccccc1N,"InChI=1S/C10H15N/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8H,2-3,6,11H2,1H3",pKaH1,4.26,25,,,,K37,,,"aniline, 2-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin430,CC(C)(C)Nc1ccccc1,"InChI=1S/C10H15N/c1-10(2,3)11-9-7-5-4-6-8-9/h4-8,11H,1-3H3",pKaH1,7,25,C=0.002,E3dg,Approximate,G21,,,"aniline, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin430,CC(C)(C)Nc1ccccc1,"InChI=1S/C10H15N/c1-10(2,3)11-9-7-5-4-6-8-9/h4-8,11H,1-3H3",pKaH1,7.1,19,C=0.002,,,V12,,,"aniline, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin431,CC(C)(C)c1ccccc1N,"InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3",pKaH1,5.03,25,C=0.001,E3dg,Approximate,G21,,,"aniline, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin431,CC(C)(C)c1ccccc1N,"InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3",pKaH1,3.78,25,I=0.003 to 0.005,E3dg,Approximate,W22,,,"aniline, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin432,CC(C)(C)c1cccc(N)c1,"InChI=1S/C10H15N/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,11H2,1-3H3",pKaH1,4.66,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin433,CC(C)(C)c1ccc(N)cc1,"InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3",pKaH1,4.95,25,I=0.003 to 0.005,E3dg,Approximate,W22,,,"aniline, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin434,CCCCNc1ccc(C(=O)OCCN(C)C)cc1,"InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3",pKaH1,8.2,25,C=0.001,E3dg,Uncertain,K58,,,"aniline, N-butyl-4-(2-dimethylaminoethoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin435,CCN(c1ccccc1)C(C)(C)C,"InChI=1S/C12H19N/c1-5-13(12(2,3)4)11-9-7-6-8-10-11/h6-10H,5H2,1-4H3",pKaH1,8.02,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N-t-butyl-N-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin436,CCC(C)N(C)c1ccccc1,"InChI=1S/C11H17N/c1-4-10(2)12(3)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3",pKaH1,6.03,25,,,,V10,,,"aniline, N-s-butyl-N-methyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin437,CN(c1ccccc1)C(C)(C)C,"InChI=1S/C11H17N/c1-11(2,3)12(4)10-8-6-5-7-9-10/h5-9H,1-4H3",pKaH1,7.39,25,C=0.001,E3dg,Approximate,G21,,,"aniline, N-t-butyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin438,Cc1ccccc1NC(C)(C)C,"InChI=1S/C11H17N/c1-9-7-5-6-8-10(9)12-11(2,3)4/h5-8,12H,1-4H3",pKaH1,6.49,25,,,,V10,,,"aniline, N-t-butyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin439,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.65,25,C=4x10-5,O6,Approximate,B66,," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) - - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin439,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.7,20,C=4x10-5,O6,Approximate,B65,," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) - - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin439,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.64,25,C=4x10-5,O6,Approximate,B65,," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) - - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin439,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.58,30,C=4x10-5,O6,Approximate,B65,," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) - - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin439,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.53,35,C=4x10-5,O6,Approximate,B65,," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) - - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin439,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.46,40,C=4x10-5,O6,Approximate,B65,," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) - - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin439,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.63,25,Few exp. details,O2,Uncertain,K21,," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) - - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin439,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.71,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) - - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin439,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.6,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) - - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin439,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.57,25,I=0.02,Partition,Uncertain,W39,," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) - - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.46,25,"C=0.001, I=0.02",O5,Approximate,B142,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.67,25,"C=4x10-5, pK of aniline taken as 4.57",O5,Approximate,R22,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.52,25,"C=4x10-4 -Method includes activity corrections",O5,Approximate,B66,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.6,20,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.52,25,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.46,30,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.39,35,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.33,40,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.33,25,Few exp. details,O2,Uncertain,K21,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.52,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.4,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.46,25,I=0.02,Partition,Uncertain,W39,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.15,25,"C=4x10-5, pK of aniline taken as 4.57",O5,Approximate,R22,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.07,20,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.98,25,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.92,30,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.83,35,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.76,40,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4,25,"κ=2, C=0.01 to 0.02","C1, K1b",Approximate,J5,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.98,25,I=0.01 to 0.09,"O5, R4",Approximate,B66,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.07,20,"I=0.1 (KCl), concentration constant",E1dg,Approximate,W36,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.05,25,"“Mixed” constant, I not stated","E3bg, O5",Uncertain,V1,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.93,25,I=0.02,Partition,Uncertain,W39,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.82,25,Few exp. details,O2,Uncertain,K21,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin443,Clc1ccc(C=Nc2ccccc2)cc1,InChI=1S/C13H10ClN/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h1-10H,pKaH1,2.8,25,"""Mixed"" constant",O6,Uncertain,C47,,,"aniline, N-4-chlorobenzylidene-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin444,CN(C)c1cccc(Cl)c1,"InChI=1S/C8H10ClN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3",pKaH1,3.837,20,(c),"O1, R4",Reliable,W32,,,"aniline, 3-chloro-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin445,CN(C)c1ccc(Cl)cc1,"InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3",pKaH1,4.395,20,(c),"O1, R4",Reliable,W32,,,"aniline, 4-chloro-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin446,COc1cc(N)cc(Cl)c1,"InChI=1S/C7H8ClNO/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,9H2,1H3",pKaH1,3.1,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-chloro-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin447,CNc1ccc(Cl)cc1,"InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3",pKaH1,3.9,22.5,I not given,O5,Uncertain,G1,,,"aniline, 4-chloro-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22.5+2.5, -perrin448,Cc1ccc(N)cc1Cl,"InChI=1S/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3",pKaH1,4.05,25,,Kin,Uncertain,B82,,,"aniline, 3-chloro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin449,CNc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C7H7ClN2O2/c1-9-6-3-2-5(8)4-7(6)10(11)12/h2-4,9H,1H3",pKaH1,-1.49,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",O6,Uncertain,L15,,,"aniline, 4-chloro-N-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HClO4 and acetic acid -perrin450,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.02,25,From overlap in sulphuric acid solutions,O6,Approximate,B19,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,sulphuric acid -perrin450,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.03,25,Taking pK of 4-nitroaniline=0.99,O6,Approximate,H19,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+3, -perrin450,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.11,20,From overlap in nitric acid solutions,O6,Approximate,D19,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,nitric acid -perrin450,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.05,22,HCl solutions,O6,Approximate,H53,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,HCl -perrin450,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.02,22,H2SO4 solutions,O6,Approximate,H53,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,H2SO4 -perrin450,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.46,22,DCl and D2SO4 solutions,O6,Approximate,H53,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,DCl and D2SO4 -perrin450,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.06,25,"Trifluoroacetic acid solutions, pK of 4-nitroaniline taken=0.99",O6,Approximate,R2,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,Trifluoroacetic acid -perrin450,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.01,19,"H3PO4 solutions, pK of 4-nitroaniline taken=0.99",O6,Approximate,H43,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,19+2,H3PO4 -perrin450,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.91,25,"H2SO4 acetic acid solutions, pK of 2-nitroaniline taken=-0.17",O6,Uncertain,P6,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 and acetic acid -perrin451,Nc1ccc(Cl)c([N+](=O)[O-])c1,"InChI=1S/C6H5ClN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2",pKaH1,1.9,25,Predicted from measurements in glacial acetic acid,,Uncertain,H9,,,"aniline, 4-chloro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin452,Nc1cc(Cl)ccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2",pKaH1,-1.52,24,"In HBr, taking pK of 4-nitroaniline=0.992",O6,Approximate,V16,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,24+2, -perrin453,N#Cc1ccccc1N,"InChI=1S/C7H6N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,9H2",pKaH1,0.95,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin454,N#Cc1cccc(N)c1,"InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2",pKaH1,2.748,25,"(m) I=0.05 -Method includes activity corrections",O5,Reliable,F14,,,"aniline, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin454,N#Cc1cccc(N)c1,"InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2",pKaH1,2.76,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin454,N#Cc1cccc(N)c1,"InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2",pKaH1,2.81,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin454,N#Cc1cccc(N)c1,"InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2",pKaH1,2.7,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin455,N#Cc1ccc(N)cc1,"InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2",pKaH1,1.739,25,"(m) I=0.01 to 0.02 -Method includes activity corrections",O5,Reliable,F14,,,"aniline, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin455,N#Cc1ccc(N)cc1,"InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2",pKaH1,1.75,25,"""Mixed"" constant, I not stated",O5,Uncertain,V1,,,"aniline, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin456,CN(C)c1cccc(C#N)c1,"InChI=1S/C9H10N2/c1-11(2)9-5-3-4-8(6-9)7-10/h3-6H,1-2H3",pKaH1,2.969,25,"(m) I=0.001 to 0.10 -Method includes activity corrections",O5,Reliable,F14,,,"aniline, 3-cyano-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin457,CN(C)c1ccc(C#N)cc1,"InChI=1S/C9H10N2/c1-11(2)9-5-3-8(7-10)4-6-9/h3-6H,1-2H3",pKaH1,1.777,25,"(m) I=0.01 to 0.02 -Method includes activity corrections",O5,Reliable,F14,,,"aniline, 4-cyano-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin458,c1ccc(NC2CCCCC2)cc1,"InChI=1S/C12H17N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1,3-4,7-8,12-13H,2,5-6,9-10H2",pKaH1,5.6,25,,,,V10,,,"aniline, N-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin459,CN(c1ccccc1)C1CCCCC1,"InChI=1S/C13H19N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3",pKaH1,6.35,25,,,,V10,,,"aniline, N-cyclohexyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin460,Cc1ccccc1NC1CCCCC1,"InChI=1S/C13H19N/c1-11-7-5-6-10-13(11)14-12-8-3-2-4-9-12/h5-7,10,12,14H,2-4,8-9H2,1H3",pKaH1,5.34,25,,,,V10,,,"aniline, N-cyclohexyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin461,c1ccc(NC2CCCC2)cc1,"InChI=1S/C11H15N/c1-2-6-10(7-3-1)12-11-8-4-5-9-11/h1-3,6-7,11-12H,4-5,8-9H2",pKaH1,5.3,25,,,,V10,,,"aniline, N-cyclopentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin462,CN(c1ccccc1)C1CCCC1,"InChI=1S/C12H17N/c1-13(12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3",pKaH1,6.71,25,,,,V10,,,"aniline, N-cyclopentyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin463,Cc1ccccc1NC1CCCC1,"InChI=1S/C12H17N/c1-10-6-2-5-9-12(10)13-11-7-3-4-8-11/h2,5-6,9,11,13H,3-4,7-8H2,1H3",pKaH1,5.07,25,,,,V10,,,"aniline, N-cyclopentyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin464,Nc1ccc(N)c(N)c1,"InChI=1S/C6H9N3/c7-4-1-2-5(8)6(9)3-4/h1-3H,7-9H2",pKaH1,6.1,,,,,K16,,,"aniline, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin464,Nc1ccc(N)c(N)c1,"InChI=1S/C6H9N3/c7-4-1-2-5(8)6(9)3-4/h1-3H,7-9H2",pKaH2,3.7,,,,,K16,,,"aniline, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin465,Nc1cc(N)c(O)c(N)c1O,"InChI=1S/C6H9N3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H,7-9H2",pKaH3,1.2,23,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, -perrin465,Nc1cc(N)c(O)c(N)c1O,"InChI=1S/C6H9N3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H,7-9H2",pKaH2,3.6,23,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, -perrin465,Nc1cc(N)c(O)c(N)c1O,"InChI=1S/C6H9N3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H,7-9H2",pKaH1,5.8,23,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, -perrin465,Nc1cc(N)c(O)c(N)c1O,"InChI=1S/C6H9N3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H,7-9H2",pKa1,10.1,23,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, -perrin465,Nc1cc(N)c(O)c(N)c1O,"InChI=1S/C6H9N3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H,7-9H2",pKa2,11.9,23,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, -perrin466,Nc1cc(N)c(O)c(N)c1,"InChI=1S/C6H9N3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,7-9H2",pKaH3,1,23,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, -perrin466,Nc1cc(N)c(O)c(N)c1,"InChI=1S/C6H9N3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,7-9H2",pKaH2,3.1,23,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, -perrin466,Nc1cc(N)c(O)c(N)c1,"InChI=1S/C6H9N3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,7-9H2",pKaH1,6,23,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, -perrin466,Nc1cc(N)c(O)c(N)c1,"InChI=1S/C6H9N3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,7-9H2",pKa1,10.5,23,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, -perrin467,Nc1ccc(Br)cc1Br,"InChI=1S/C6H5Br2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",pKaH1,2.3,15,C=0.005,E3bg,Uncertain,K18,,,"aniline, 2,4-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin468,Nc1c(Br)cccc1Br,"InChI=1S/C6H5Br2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2",pKaH1,0.38,22,C=10-4,O6,Uncertain,G12,,,"aniline, 2,6-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin468,Nc1c(Br)cccc1Br,"InChI=1S/C6H5Br2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2",pKaH1,0.35,25,C=10-4,O6,Uncertain,G12,,,"aniline, 2,6-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin469,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.34,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin469,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.38,23,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin469,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.6,16,C=0.005,E3bg,Uncertain,K18,,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin470,Nc1cc(Br)c(O)c(Br)c1,"InChI=1S/C6H5Br2NO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H,9H2",pKaH1,3.2,20,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3,5-dibromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin471,COc1c(Br)cc(N)cc1Br,"InChI=1S/C7H7Br2NO/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3",pKaH1,2.98,22,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3,5-dibromo-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin472,Cc1cc(Br)c(N)c(Br)c1,"InChI=1S/C7H7Br2N/c1-4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3",pKaH1,0.69,21,C=10-4,O6,Uncertain,G12,,,"aniline, 2,6-dibromo-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin473,Cc1c(Br)cc(N)cc1Br,"InChI=1S/C7H7Br2N/c1-4-6(8)2-5(10)3-7(4)9/h2-3H,10H2,1H3",pKaH1,2.87,15,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3,5-dibromo-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin474,CCCCN(CCCC)c1ccccc1,"InChI=1S/C14H23N/c1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3",pKaH1,6.3,19,C=6x10-5,O5,Approximate,G21,,,"aniline, N,N-di-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin475,CC(C)(C)c1cc(N)cc(C(C)(C)C)c1,"InChI=1S/C14H23N/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,15H2,1-6H3",pKaH1,4.97,25,,E3dg,Approximate,B149,,,"aniline, 3,5-di-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin476,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,"InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3",pKaH1,8.96,25,"I=0.7, ""mixed"" constant",E3dg,Uncertain,K58,,,"aniline, 4-[3-(dibutylamino)propoxycarbonyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin477,CC(C)(C)c1cc(N)cc(C(C)(C)C)c1[N+](=O)[O-],"InChI=1S/C14H22N2O2/c1-13(2,3)10-7-9(15)8-11(14(4,5)6)12(10)16(17)18/h7-8H,15H2,1-6H3",pKaH1,2.93,25,,O6,Approximate,B149,,,"aniline, 3,5-di-t-butyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin478,Nc1ccc(Cl)cc1Cl,"InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",pKaH1,2.05,22,HCl solutions,O6,Approximate,H53,,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,HCl -perrin478,Nc1ccc(Cl)cc1Cl,"InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",pKaH1,2.55,22,DCl solutions,O6,Approximate,H53,,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,DCl -perrin478,Nc1ccc(Cl)cc1Cl,"InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",pKaH1,2,25,"C=8x10-5, HCl solutions",O6,Approximate,P5,,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl -perrin478,Nc1ccc(Cl)cc1Cl,"InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",pKaH1,2.14,21,Neutral Red as indicator,O2,Uncertain,B104,,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin479,Nc1cc(Cl)ccc1Cl,"InChI=1S/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2",pKaH1,1.57,22,"C=10-4, Sorensen’s buffers, ""mixed"" constants",O5,Uncertain,G12,,,"aniline, 2,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin480,CN(C)c1c(Cl)cc([N+](=O)[O-])cc1Cl,"InChI=1S/C8H8Cl2N2O2/c1-11(2)8-6(9)3-5(12(13)14)4-7(8)10/h3-4H,1-2H3",pKaH1,-0.23,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",O6,Uncertain,L15,,,"aniline, 2,6-dichloro-N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HClO4 and acetic acid -perrin481,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.61,25,From overlap in methanesulphonic acid solutions,O6,Uncertain,B19,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,methanesulphonic acid -perrin481,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.34,25,Taking pK of 4-nitroaniline=0.993,O6,Uncertain,H19,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3, -perrin481,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.3,20,From overlap in nitric acid solutions,O6,Uncertain,D19,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,nitric acid -perrin481,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.16,22,H2SO4 solutions,O6,Uncertain,H53,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,H2SO4 -perrin481,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-2.73,22,D2SO4 solutions,O6,Uncertain,H53,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,D2SO4 -perrin481,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.79,25,"H2SO4, acetic acid solutions, taking pk of 4-chloro-2-nitroaniline taken=-1.03",O6,Uncertain,H15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 and acetic acid -perrin482,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2",pKaH1,-2.55,20,From overlap in nitric acid solutions,O6,Uncertain,D19,,,"aniline, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,nitric acid -perrin483,CCN(CC)c1ccccc1,"InChI=1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3",pKaH1,6.61,22,"I=0.001, extrapolation from water, ethanol mixtures",E3ah,Approximate,H16,, Other measurement: P56,"aniline, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin484,CCN(CC)CCOC(=O)c1ccc(N)cc1,"InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3",pKaH1,8.05,15,C~0.005 to 0.01,O2,Uncertain,K47,,,"aniline, 4-(2-diethylamino)ethoxycarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin484,CCN(CC)CCOC(=O)c1ccc(N)cc1,"InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3",pKaH2,2.45,15,C~0.005 to 0.01,O2,Uncertain,K47,,,"aniline, 4-(2-diethylamino)ethoxycarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin484,CCN(CC)CCOC(=O)c1ccc(N)cc1,"InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3",pKaH1,8.98,25,I not stated,E3bg,Uncertain,L54,,,"aniline, 4-(2-diethylamino)ethoxycarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin484,CCN(CC)CCOC(=O)c1ccc(N)cc1,"InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3",pKaH1,8.91,25,C=0.005,E3dg,Uncertain,K58,,,"aniline, 4-(2-diethylamino)ethoxycarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin485,CCN(CC)C(COC(=O)c1ccc(N)cc1)CC(C)C,"InChI=1S/C17H28N2O2/c1-5-19(6-2)16(11-13(3)4)12-21-17(20)14-7-9-15(18)10-8-14/h7-10,13,16H,5-6,11-12,18H2,1-4H3",pKaH1,9.4,25,C=0.001,E3dg,Uncertain,K58,,,"aniline, 4-((2-diethylamino-4-methyl)pentyloxycarbonyl))-",['manual_no_smiles'],1,,perrin,,AH,, -perrin486,CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C10H13N3O4/c1-3-11(4-2)9-6-5-8(12(14)15)7-10(9)13(16)17/h5-7H,3-4H2,1-2H3",pKaH1,0.18,,"HClO4, acetic acid solutions, taking pk of 4-chloro-2-nitroaniline taken=-1.03",O6,Uncertain,L15,,,"aniline, N,N-diethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HClO4 and acetic acid -perrin487,CCN(CC)c1ccccc1C,"InChI=1S/C11H17N/c1-4-12(5-2)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3",pKaH1,7.24,21,"I=0.0005, extrapolation from water, ethanol mixtures",E3ah,Approximate,H16,,,"aniline, N,N-diethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin487,CCN(CC)c1ccccc1C,"InChI=1S/C11H17N/c1-4-12(5-2)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3",pKaH1,7.239,25,(c) I=0.007 to 0.15,"O5, R4",Reliable,B33,,,"aniline, N,N-diethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin488,CCN(CC)c1cccc(C)c1,"InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",pKaH1,7.12,25,,O5,Uncertain,B46,,,"aniline, N,N-diethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp., -perrin489,CCN(CC)c1ccc(C)cc1,"InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3",pKaH1,7.13,23,"I=0.0005, extrapolation from water, ethanol mixtures",E3ah,Approximate,H16,,,"aniline, N,N-diethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin490,CCN(CC)c1ccc(N=O)cc1,"InChI=1S/C10H14N2O/c1-3-12(4-2)10-7-5-9(11-13)6-8-10/h5-8H,3-4H2,1-2H3",pKaH1,4.11,25,5% ethanol solution,O5,Uncertain,K10,,,"aniline, N,N-diethyl-4-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25?,ethanol -perrin491,CCN(CC)c1ccc(S(N)(=O)=O)cc1,"InChI=1S/C10H16N2O2S/c1-3-12(4-2)9-5-7-10(8-6-9)15(11,13)14/h5-8H,3-4H2,1-2H3,(H2,11,13,14)",pKaH1,1.752,24,C=4x10-5,O6,Approximate,K40,,,"aniline, N',N'-diethylsulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,24+1, -perrin492,Nc1ccc(O)cc1O,"InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2",pKaH1,5.7,23,,O,Uncertain,E16,,,"aniline, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, -perrin492,Nc1ccc(O)cc1O,"InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2",pKa1,9.3,23,,O,Uncertain,E16,,,"aniline, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, -perrin492,Nc1ccc(O)cc1O,"InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2",pKa2,11.3,23,,O,Uncertain,E16,,,"aniline, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, -perrin493,Nc1c(O)cccc1O,"InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2",pKaH1,5.1,23,,O,Uncertain,E16,,,"aniline, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, -perrin493,Nc1c(O)cccc1O,"InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2",pKa1,9.3,23,,O,Uncertain,E16,,,"aniline, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, -perrin493,Nc1c(O)cccc1O,"InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2",pKa2,11.6,23,,O,Uncertain,E16,,,"aniline, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, -perrin494,CC(C)N(c1ccccc1)C(C)C,"InChI=1S/C12H19N/c1-10(2)13(11(3)4)12-8-6-5-7-9-12/h5-11H,1-4H3",pKaH1,7.37,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N,N-di-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin495,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,3.82,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin496,CN(C)c1ccccc1,"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,5.068,25,"I=0.05 -Method includes activity corrections",O5,Reliable,F14,," Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin496,CN(C)c1ccccc1,"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,5.15,25,I<0.01,"E1cg, R4",Reliable,B1,," Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin496,CN(C)c1ccccc1,"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,5.178,20,(c),"O1, R4",Reliable,W32,," Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin496,CN(C)c1ccccc1,"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,5.05,25.5,I=0.004,E3ah,Approximate,H16,," Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin496,CN(C)c1ccccc1,"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,5.15,25,"C=0.01, f+/- taken=f+/-(HCl)",E1cg,Approximate,M15,," Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin496,CN(C)c1ccccc1,"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,5.12,25,I=0.003 to 0.005,E3dg,Approximate,W22,," Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin497,CNc1ccccc1C,"InChI=1S/C8H11N/c1-7-5-3-4-6-8(7)9-2/h3-6,9H,1-2H3",pKaH1,4.62,23,I=0.01,E3ah,Approximate,H16,,,"aniline, N,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin498,CNc1cccc(C)c1,"InChI=1S/C8H11N/c1-7-4-3-5-8(6-7)9-2/h3-6,9H,1-2H3",pKaH1,5,21,I=0.01,E3ah,Approximate,H16,,,"aniline, N,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin499,CNc1ccc(C)cc1,"InChI=1S/C8H11N/c1-7-3-5-8(9-2)6-4-7/h3-6,9H,1-2H3",pKaH1,5.36,23,I=0.01,E3ah,Approximate,H16,,,"aniline, N,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin500,Cc1cccc(N)c1C,"InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3",pKaH1,4.72,17,C=0.01,E3bg,Approximate,K18,,,"aniline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin500,Cc1cccc(N)c1C,"InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3",pKaH1,4.7,25,I=0.05,O5,Approximate,B37,,,"aniline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin500,Cc1cccc(N)c1C,"InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3",pKaH1,4.72,25,I=0.003 to 0.005,O5,Approximate,W21,,,"aniline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin500,Cc1cccc(N)c1C,"InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3",pKaH1,4.7,25,I=0.003 to 0.005,Kin,Uncertain,B82,,,"aniline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin501,Cc1ccc(N)c(C)c1,"InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3",pKaH1,4.89,25,I=0.05,O5,Approximate,B37,,,"aniline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin501,Cc1ccc(N)c(C)c1,"InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3",pKaH1,4.84,25,I=0.05,,,K37,,,"aniline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin501,Cc1ccc(N)c(C)c1,"InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3",pKaH1,4.89,25,I=0.05,Kin,Uncertain,B82,,,"aniline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin502,Cc1ccc(C)c(N)c1,"InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3",pKaH1,4.53,25,I=0.05,O5,Approximate,B37,," Other measurement: G32 - - Other measurement: G32","aniline, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin502,Cc1ccc(C)c(N)c1,"InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3",pKaH1,4.57,25,I=0.003 to 0.005,E3dg,Approximate,W22,," Other measurement: G32 - - Other measurement: G32","aniline, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin502,Cc1ccc(C)c(N)c1,"InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3",pKaH1,4.53,25,I=0.003 to 0.005,Kin,Uncertain,B82,," Other measurement: G32 - - Other measurement: G32","aniline, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin503,Cc1cccc(C)c1N,"InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3",pKaH1,3.95,25,I=0.05,O5,Approximate,B37,, Other measurement: G32,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin503,Cc1cccc(C)c1N,"InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3",pKaH1,3.89,25,I=0.003 to 0.005,E3dg,Approximate,W22,, Other measurement: G32,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin503,Cc1cccc(C)c1N,"InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3",pKaH1,4.25,22,"C=10-4, McIlvaine’s buffers, “mixed” constant",O5,Uncertain,G12,, Other measurement: G32,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin503,Cc1cccc(C)c1N,"InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3",pKaH1,3.95,25,"C=10-4, McIlvaine’s buffers, “mixed” constant",Kin,Uncertain,B82,, Other measurement: G32,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin504,Cc1ccc(N)cc1C,"InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3",pKaH1,5.3,17,C=0.01,E3bg,Approximate,K18,,,"aniline, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin504,Cc1ccc(N)cc1C,"InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3",pKaH1,5.17,25,I=0.05,O5,Approximate,B37,,,"aniline, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin504,Cc1ccc(N)cc1C,"InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3",pKaH1,5.17,25,I=0.05,Kin,Uncertain,B82,,,"aniline, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin505,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.79,1.85,C=0.004,E3b,Approximate,G12,, Other measurement: G32,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin505,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.91,25,I=0.003 to 0.005,O5,Approximate,W21,, Other measurement: G32,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin506,CN(C)c1ccc(N)cc1,"InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3",pKaH1,6.59,25,Few details,,Uncertain,H9,,,"aniline, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin507,CCC(C)(CN(C)C)OC(=O)c1ccc(N)cc1,"InChI=1S/C14H22N2O2/c1-5-14(2,10-16(3)4)18-13(17)11-6-8-12(15)9-7-11/h6-9H,5,10,15H2,1-4H3",pKaH1,8.91,25,C=0.001,E3dg,Uncertain,K58,,,"aniline, 4-((1-dimethylaminomethyl-1-methyl)propoxycarbonyl)-",['manual_no_smiles'],1,,perrin,,AH,, -perrin509,CN(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H9N3O4/c1-9(2)7-4-3-6(10(12)13)5-8(7)11(14)15/h3-5H,1-2H3",pKaH1,-1,25,From overlap in sulphuric acid solutions,O6,Approximate,B19,,,"aniline, N,N-dimethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,sulphuric acid -perrin510,CN(C)c1cccc([N+](=O)[O-])c1,"InChI=1S/C8H10N2O2/c1-9(2)7-4-3-5-8(6-7)10(11)12/h3-6H,1-2H3",pKaH1,2.626,25,"(m) I=0.001 to 0.10 -Method includes activity corrections",O5,Reliable,F14,,,"aniline, N,N-dimethyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin510,CN(C)c1cccc([N+](=O)[O-])c1,"InChI=1S/C8H10N2O2/c1-9(2)7-4-3-5-8(6-7)10(11)12/h3-6H,1-2H3",pKaH1,2.654,20,"(m) I=0.001 to 0.10 -Method includes activity corrections","O1, R4",Reliable,W32,,,"aniline, N,N-dimethyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin510,CN(C)c1cccc([N+](=O)[O-])c1,"InChI=1S/C8H10N2O2/c1-9(2)7-4-3-5-8(6-7)10(11)12/h3-6H,1-2H3",pKaH1,2.47,25,"(c) C=3x10-5, pK of 4-nitroaniline taken as 1.11",O6,Approximate,R22,,,"aniline, N,N-dimethyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin511,CN(C)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H10N2O2/c1-9(2)7-3-5-8(6-4-7)10(11)12/h3-6H,1-2H3",pKaH1,0.607,25,"(m) I=0.11 -Method includes activity corrections",O5,Reliable,F14,, Other measurement: K10,"aniline, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin511,CN(C)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H10N2O2/c1-9(2)7-3-5-8(6-4-7)10(11)12/h3-6H,1-2H3",pKaH1,0.67,20,"(m) I=0.11 -Method includes activity corrections","O1, R4",Reliable,W32,, Other measurement: K10,"aniline, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin511,CN(C)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H10N2O2/c1-9(2)7-3-5-8(6-4-7)10(11)12/h3-6H,1-2H3",pKaH1,0.92,25,"(c) C=2x10-5, pK of 4-nitroaniline taken as 1.11",O6,Approximate,R22,, Other measurement: K10,"aniline, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin512,Cc1c(N)ccc([N+](=O)[O-])c1C,"InChI=1S/C8H10N2O2/c1-5-6(2)8(10(11)12)4-3-7(5)9/h3-4H,9H2,1-2H3",pKaH1,1.96,25,“Mixed” constant,O5,Uncertain,W21,,,"aniline, 2,3-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin513,Cc1cc([N+](=O)[O-])cc(C)c1N,"InChI=1S/C8H10N2O2/c1-5-3-7(10(11)12)4-6(2)8(5)9/h3-4H,9H2,1-2H3",pKaH1,0.98,22,C=10-4,O6,Uncertain,G12,,,"aniline, 2,6-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin514,Cc1cc(N)cc(C)c1[N+](=O)[O-],"InChI=1S/C8H10N2O2/c1-5-3-7(9)4-6(2)8(5)10(11)12/h3-4H,9H2,1-2H3",pKaH1,2.54,20.5,"C=5x10-4, Sorensen’s buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin514,Cc1cc(N)cc(C)c1[N+](=O)[O-],"InChI=1S/C8H10N2O2/c1-5-3-7(9)4-6(2)8(5)10(11)12/h3-4H,9H2,1-2H3",pKaH1,2.59,25,“Mixed” constant,,Uncertain,W21,,,"aniline, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin515,CN(C)c1ccc(N=O)cc1,"InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3",pKaH1,4.544,25,"(m) I=0.03 to 0.05 -Method includes activity corrections",O5,Reliable,F14,," Other measurements: K10, P56","aniline, N,N-dimethyl-4-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin516,CC(C)(C)CNc1ccccc1,"InChI=1S/C11H17N/c1-11(2,3)9-12-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3",pKaH1,4.17,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N-(2,2-dimethyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin518,CN(C)c1cccc(C(F)(F)F)c1,"InChI=1S/C9H10F3N/c1-13(2)8-5-3-4-7(6-8)9(10,11)12/h3-6H,1-2H3",pKaH1,3.27,25,"C=3x10-5, pK of 4-nitroaniline taken as 1.11",O6,Approximate,R22,,,"aniline, N,N-dimethyl-3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin519,CN(C)c1ccc(C(F)(F)F)cc1,"InChI=1S/C9H10F3N/c1-13(2)8-5-3-7(4-6-8)9(10,11)12/h3-6H,1-2H3",pKaH1,2.67,25,"C=3x10-5, pK of 4-nitroaniline taken as 1.11",O6,Approximate,R22,,,"aniline, N,N-dimethyl-4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin520,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3",pKaH1,-4.81,25,Taking pK of 4-nitroaniline=0.99,O6,Uncertain,H19,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3, -perrin520,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3",pKaH1,-4.98,22,H2SO4 solutions,O6,Uncertain,H53,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,H2SO4 -perrin520,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3",pKaH1,-4.67,22,D2SO4 solutions,O6,Uncertain,H53,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,D2SO4 -perrin520,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3",pKaH1,-4.85,25,"H2SO4 acetic acid solutions, pK of 4-chloro-2-nitroaniline taken=-1.03",O6,Uncertain,H15,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 and acetic acid -perrin521,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.53,25,Taking pK of 4-nitroaniline=0.99,O6,Uncertain,H19,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+3, -perrin521,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.42,22,H2SO4 solutions,O6,Uncertain,H53,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,H2SO4 -perrin521,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.03,22,D2SO4 solutions,O6,Uncertain,H53,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,D2SO4 -perrin522,CCCN(CCC)c1ccccc1,"InChI=1S/C12H19N/c1-3-10-13(11-4-2)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3",pKaH1,5.68,23,"I=0.0005, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,,,"aniline, N,N-dipropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin523,CCOc1ccccc1N,"InChI=1S/C8H11NO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3",pKaH1,4.43,28,I=0.01,E3ah,Approximate,H16,,,"aniline, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin524,CCOc1cccc(N)c1,"InChI=1S/C8H11NO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2,9H2,1H3",pKaH1,4.13,28,I=0.01,E3ah,Approximate,H16,,,"aniline, 3-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin524,CCOc1cccc(N)c1,"InChI=1S/C8H11NO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2,9H2,1H3",pKaH1,4.18,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin525,CCOc1ccc(N)cc1,"InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3",pKaH1,5.2,28,I=0.01,E3ah,Approximate,H16,,,"aniline, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin526,CCOC(=O)c1ccccc1N,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3",pKaH1,2.18,25,,Cat,Uncertain,C57,,,"aniline, 2-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin527,CCOC(=O)c1ccc(N)cc1,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",pKaH1,2.508,25,C=3x10-5 and 6x10-5,O1,Approximate,R23,, Other measurement: J13,"aniline, 4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin527,CCOC(=O)c1ccc(N)cc1,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",pKaH1,2.366,26,C=6x10-5,O6,Approximate,K40,, Other measurement: J13,"aniline, 4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,26+1, -perrin527,CCOC(=O)c1ccc(N)cc1,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",pKaH1,2.8,25,C=0.01,E3dg,Uncertain,K58,, Other measurement: J13,"aniline, 4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin528,CCOC(=O)c1ccccc1N(C)C,"InChI=1S/C11H15NO2/c1-4-14-11(13)9-7-5-6-8-10(9)12(2)3/h5-8H,4H2,1-3H3",pKaH1,5.48,25,C=0.04,E3bh,Approximate,E8,,,"aniline, 2-ethoxycarbonyl-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin529,CCOc1ccc(N=C(C)Nc2ccc(OCC)cc2)cc1,"InChI=1S/C18H22N2O2/c1-4-21-17-10-6-15(7-11-17)19-14(3)20-16-8-12-18(13-9-16)22-5-2/h6-13H,4-5H2,1-3H3,(H,19,20)",pKaH1,9.27,25,C=10-4,E3dg,Uncertain,K58,,,"aniline, 4-ethoxy-N-(1-(p-ethoxyphenylimino)ethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin530,CCNc1ccccc1,"InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3",pKaH1,5.12,24,"I=0.002, extrapolation from water, alcohol mixtures",E3ah,Approximate,H16,,,"aniline, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin530,CCNc1ccccc1,"InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3",pKaH1,5.12,20,I~0.01,"E2, quinh. and H, O2",Uncertain,P56,,,"aniline, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin531,CCc1ccccc1N,"InChI=1S/C8H11N/c1-2-7-5-3-4-6-8(7)9/h3-6H,2,9H2,1H3",pKaH1,4.37,25,I=0.003 to 0.005,E3dg,Approximate,W22,,,"aniline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin532,CCc1cccc(N)c1,"InChI=1S/C8H11N/c1-2-7-4-3-5-8(9)6-7/h3-6H,2,9H2,1H3",pKaH1,4.7,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin533,CCN(C)c1ccccc1,"InChI=1S/C9H13N/c1-3-10(2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3",pKaH1,6.02,22,"I=0.002, extrapolation from water, alcohol mixtures",E3ah,Uncertain,H16,,,"aniline, N-ethyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin534,CCNc1ccccc1C,"InChI=1S/C9H13N/c1-3-10-9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3",pKaH1,4.96,22.5,I=0.004,E3ah,Approximate,H16,,,"aniline, N-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin535,CCNc1ccc(C)cc1,"InChI=1S/C9H13N/c1-3-10-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3",pKaH1,5.72,22,I=0.005,E3ah,Approximate,H16,,,"aniline, N-ethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin536,CCC(C)(CC)Nc1ccccc1,"InChI=1S/C12H19N/c1-4-12(3,5-2)13-11-9-7-6-8-10-11/h6-10,13H,4-5H2,1-3H3",pKaH1,6.34,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N-(1-ethyl-1-methyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin536,CCC(C)(CC)Nc1ccccc1,"InChI=1S/C12H19N/c1-4-12(3,5-2)13-11-9-7-6-8-10-11/h6-10,13H,4-5H2,1-3H3",pKaH1,6.3,30,No details,,Uncertain,V13,,,"aniline, N-(1-ethyl-1-methyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin537,CCCN(CC)c1ccccc1,"InChI=1S/C11H17N/c1-3-10-12(4-2)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3",pKaH1,6.39,22,"I=0.0008, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,,,"aniline, N-ethyl-N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin538,CCS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C8H12N2O4S2/c1-2-15(11,12)10-7-3-5-8(6-4-7)16(9,13)14/h3-6,10H,2H2,1H3,(H2,9,13,14)",pKaH1,3.1,,"I=0.2 =corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"aniline, N'-ethylsulphonyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin538,CCS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C8H12N2O4S2/c1-2-15(11,12)10-7-3-5-8(6-4-7)16(9,13)14/h3-6,10H,2H2,1H3,(H2,9,13,14)",pKb,12.52,,"I=0.2 =corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-ethylsulphonyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, -perrin539,Nc1ccccc1F,"InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,3.2,25,C=3x10-4,O6,Approximate,B66,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin539,Nc1ccccc1F,"InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,3.25,20,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin539,Nc1ccccc1F,"InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,3.2,25,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin539,Nc1ccccc1F,"InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,3.12,30,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin539,Nc1ccccc1F,"InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,3.05,35,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin539,Nc1ccccc1F,"InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,3,40,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin539,Nc1ccccc1F,"InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.96,25,C=3x10-4,E3bg,Approximate,B54,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin540,Nc1cccc(F)c1,"InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.5,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin540,Nc1cccc(F)c1,"InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.59,25,"C=4.5 X 10-4 -Method includes activity corrections",O5,Approximate,B66,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin540,Nc1cccc(F)c1,"InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.66,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin540,Nc1cccc(F)c1,"InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.57,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin540,Nc1cccc(F)c1,"InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.48,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin540,Nc1cccc(F)c1,"InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.42,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin540,Nc1cccc(F)c1,"InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.37,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin540,Nc1cccc(F)c1,"InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.41,25,Method includes activity corrections,E3bg,Approximate,B54,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin540,Nc1cccc(F)c1,"InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.39,25,Few exp. details,O2,Uncertain,K21,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin541,Nc1ccc(F)cc1,"InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.65,25,"C=4.5 X 10-4 -Method includes activity corrections",O5,Approximate,B66,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin541,Nc1ccc(F)cc1,"InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.73,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin541,Nc1ccc(F)cc1,"InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.65,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin541,Nc1ccc(F)cc1,"InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.56,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin541,Nc1ccc(F)cc1,"InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.48,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin541,Nc1ccc(F)cc1,"InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.39,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin541,Nc1ccc(F)cc1,"InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.64,25,Method includes activity corrections,E3bg,Approximate,B54,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin541,Nc1ccc(F)cc1,"InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.53,25,Few exp. details,O2,Uncertain,K21,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin542,Nc1ccc(C=O)cc1,"InChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2",pKaH1,1.76,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin544,NS(=O)(=O)c1ccc(NCc2ccco2)cc1,"InChI=1S/C11H12N2O3S/c12-17(14,15)11-5-3-9(4-6-11)13-8-10-2-1-7-16-10/h1-7,13H,8H2,(H2,12,14,15)",pKaH1,10.88,,Corrected from 50% ethanol using calibration curve,E3bg,Uncertain,B47,,,"aniline, N'-furfuryl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,,50% ethanol -perrin544,NS(=O)(=O)c1ccc(NCc2ccco2)cc1,"InChI=1S/C11H12N2O3S/c12-17(14,15)11-5-3-9(4-6-11)13-8-10-2-1-7-16-10/h1-7,13H,8H2,(H2,12,14,15)",pKb,11.74,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-furfuryl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, -perrin545,N=C(N)NS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)",pKb1,11.25,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, 4-guanidinosulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin545,N=C(N)NS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)",pKb2,13.52,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, 4-guanidinosulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin546,CCCCCCNc1ccccc1,"InChI=1S/C12H19N/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10,13H,2-4,8,11H2,1H3",pKaH1,5.42,19,C=6x10-5,O5,Approximate,G21,,,"aniline, N-n-hexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin547,CCCC(C)(C)Nc1ccccc1,"InChI=1S/C12H19N/c1-4-10-12(2,3)13-11-8-6-5-7-9-11/h5-9,13H,4,10H2,1-3H3",pKaH1,6.3,30,No details,,Uncertain,V14,,,"aniline, N-t-hexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin548,ONc1ccccc1,"InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H",pKaH1,3.2,,No details,O5,Uncertain,B57,,,"aniline, N-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,4.781,20,C=0.005,E3bg,Approximate,P22,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,9.967,20,C=0.005,E3bg,Approximate,P22,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,4.84,20,C=0.001,E3bg,Approximate,S49,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,10.01,20,C=0.001,E3bg,Approximate,S49,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,4.72,21,"-log f = AI^[1/3], I=0.01 to 0.02",E3a,Uncertain,K66,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,9.71,22,"-log f = AI^[1/3], I=0.01 to 0.02",E3a,Uncertain,K66,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,4.7,23,"-log f = AI^[1/3], I=0.01 to 0.02",O,Uncertain,E16,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, -perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,9.7,23,"-log f = AI^[1/3], I=0.01 to 0.02",O,Uncertain,E16,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, -perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,4.7,20,C=0.001,O5,Uncertain,S10,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,9.96,20,C=0.001,O5,Uncertain,S10,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,4.74,25,"“Mixed” constants, I not stated",O5,Uncertain,V1,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,9.66,25,"“Mixed” constants, I not stated",O5,Uncertain,V1,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,4.65,25,"“Mixed” constants, I not stated",E3bg,Uncertain,V1,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,9.75,25,"“Mixed” constants, I not stated",E3bg,Uncertain,V1,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin550,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKaH1,4.17,21,"-log f = AI^[1/3], I=0.02",E3a,Uncertain,K66,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin550,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKa1,9.87,22,"-log f = AI^[1/3], I=0.02",E3a,Uncertain,K66,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin550,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKaH1,4.37,20,"I=0.1 (KCl), concentration constants",E1dg,Approximate,W36,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin550,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKa1,9.815,20,"I=0.1 (KCl), concentration constants",E1dg,Approximate,W36,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin550,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKaH1,4.3,25,"“Mixed” constants, I not stated",O5,Uncertain,V1,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin550,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKa1,9.83,25,"“Mixed” constants, I not stated",O5,Uncertain,V1,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin550,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKaH1,4.25,25,"“Mixed” constants, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin550,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKa1,9.9,25,"“Mixed” constants, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin551,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKaH1,5.29,24.5,C=0.004,E3b,Approximate,G12,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin551,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKaH1,5.5,21,"-log f = AI^[1/3], I=0.02",E3a,Uncertain,K66,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin551,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKa1,10.3,22,"-log f = AI^[1/3], I=0.02",E3a,Uncertain,K66,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin551,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKaH1,5.5,23,"-log f = AI^[1/3], I=0.02",O,Uncertain,E16,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, -perrin551,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKa1,10.3,23,"-log f = AI^[1/3], I=0.02",O,Uncertain,E16,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, -perrin551,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKaH1,5.65,25,"“Mixed” constants, I not stated",O5,Uncertain,V1,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin551,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKaH1,5.55,25,"“Mixed” constants, I not stated",E3bg,Uncertain,V1,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin551,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKaH1,5.38,not_stated,C=0.005,E3bg,Uncertain,P4,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin551,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKa1,10.4,not_stated,C=0.005,E3bg,Uncertain,P4,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin551,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKaH1,5.7,25,"In 0.2 M buffer solutions, concentration constant",pH dependence of oxidn.-redn. potentials,Uncertain,F16,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin552,Cc1cc(N)c(O)cc1C,"InChI=1S/C8H11NO/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,9H2,1-2H3",pKaH1,5.26,20,C=0.001,E3bg,Approximate,S49,,,"aniline, 2-hydroxy-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin552,Cc1cc(N)c(O)cc1C,"InChI=1S/C8H11NO/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,9H2,1-2H3",pKa1,10.42,20,C=0.001,E3bg,Approximate,S49,,,"aniline, 2-hydroxy-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin553,OCCNc1ccccc1,"InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2",pKaH1,4.06,not_stated,I not stated,O5,Uncertain,M48,,,"aniline, N-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin554,Cc1ccccc1NCCO,"InChI=1S/C9H13NO/c1-8-4-2-3-5-9(8)10-6-7-11/h2-5,10-11H,6-7H2,1H3",pKaH1,4.18,not_stated,I not stated,O5,Uncertain,M48,,,"aniline, N-(2-hydroxyethyl)-o-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin555,NS(=O)(=O)c1ccc(NCCO)cc1,"InChI=1S/C8H12N2O3S/c9-14(12,13)8-3-1-7(2-4-8)10-5-6-11/h1-4,10-11H,5-6H2,(H2,9,12,13)",pKaH1,10.92,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"aniline, N'-(2-hydroxy)ethyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin555,NS(=O)(=O)c1ccc(NCCO)cc1,"InChI=1S/C8H12N2O3S/c9-14(12,13)8-3-1-7(2-4-8)10-5-6-11/h1-4,10-11H,5-6H2,(H2,9,12,13)",pKb,11.7,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-(2-hydroxy)ethyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, -perrin556,CNc1ccc(O)cc1,"InChI=1S/C7H9NO/c1-8-6-2-4-7(9)5-3-6/h2-5,8-9H,1H3",pKaH1,5.9,25,"In 0.2 M buffer solutions, concentration constant",pH-dependence of oxidn.-redn. potentials,Uncertain,F16,,,"aniline, 4-hydroxy-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin557,Nc1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C6H7NO4S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3,8H,7H2,(H,9,10,11)",pKaH1,4.121,20,C=0.005,E3bg,Approximate,P22,,,"aniline, 2-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin557,Nc1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C6H7NO4S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3,8H,7H2,(H,9,10,11)",pKa1,9.146,20,C=0.005,E3bg,Approximate,P22,,,"aniline, 2-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin558,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.6,25,C=2x10-4,O6,Approximate,B66,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin558,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.61,20,C=2x10-4,O6,Approximate,B65,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin558,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.55,25,C=2x10-4,O6,Approximate,B65,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin558,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.49,30,C=2x10-4,O6,Approximate,B65,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin558,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.43,35,C=2x10-4,O6,Approximate,B65,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin558,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.37,40,C=2x10-4,O6,Approximate,B65,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin559,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.61,25,"C=2x10-4 -Method includes activity corrections",O5,Approximate,B66,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin559,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.66,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin559,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.59,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin559,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.52,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin559,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.45,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin559,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.38,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin559,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.68,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin559,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.5,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin560,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.78,25,"C=5x10-4 -Method includes activity corrections",O4,Approximate,B66,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin560,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.87,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin560,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.79,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin560,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.71,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin560,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.65,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin560,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.58,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin560,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.8,22.5,Method includes activity corrections,O5,Uncertain,G1,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22.5+2.5, -perrin560,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.84,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin560,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.75,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin561,CC(C)CNc1ccccc1,"InChI=1S/C10H15N/c1-9(2)8-11-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3",pKaH1,4.43,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin562,CC(C)CN(C)c1ccccc1,"InChI=1S/C11H17N/c1-10(2)9-12(3)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3",pKaH1,5.2,25,,,,V10,,,"aniline, N-isobutyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin563,CC(C)Nc1ccccc1,"InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3",pKaH1,5.77,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin563,CC(C)Nc1ccccc1,"InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3",pKaH1,5.5,25,Insufficient details,E,Uncertain,B4,,,"aniline, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin564,CC(C)c1ccccc1N,"InChI=1S/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3",pKaH1,4.42,25,I=0.003 to 0.005,E3dg,Approximate,W22,,,"aniline, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin565,CC(C)c1cccc(N)c1,"InChI=1S/C9H13N/c1-7(2)8-4-3-5-9(10)6-8/h3-7H,10H2,1-2H3",pKaH1,4.67,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin566,Nc1ccccc1S,"InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,3,20,"C=0.02, solution also contained ethanol",E3dg,Uncertain,D3,,,"aniline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin566,Nc1ccccc1S,"InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,6.59,20,"C=0.02, solution also contained ethanol",E3dg,Uncertain,D3,,,"aniline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin567,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.56,20,I=0.01,E3ah,Approximate,H16,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin567,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.52,25,"C=2x10-4 -Method includes activity corrections",O5,Approximate,B66,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin567,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.61,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin567,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.52,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin567,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.45,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin567,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.35,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin567,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.28,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin567,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.59,25,"""Mixed"" constant, I not stated",O5,Uncertain,V1,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin567,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.45,25,"""Mixed"" constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin568,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.24,22,I=0.01,E3ah,Approximate,H16,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin568,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.2,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin568,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.23,25,"C=2x10-4 -Method includes activity corrections",O5,Approximate,B66,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin568,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.3,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin568,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.23,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin568,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.15,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin568,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.08,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin568,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,3.99,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.31,25,I=0.003 to 0.017,"E3cg, R2c",Approximate,G63,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.33,22.5,I=0.01,E3ah,Approximate,H16,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.34,25,"C=3x10-4 -Method includes activity corrections",O5,Approximate,B66,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.44,20,Method includes activity corrections,O5,Approximate,B65,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.34,25,Method includes activity corrections,O5,Approximate,B65,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.24,30,Method includes activity corrections,O5,Approximate,B65,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.16,35,Method includes activity corrections,O5,Approximate,B65,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.08,40,Method includes activity corrections,O5,Approximate,B65,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.43,20,"I=0.1 (KCl), concentration constant",E1dg,Approximate,W36,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.4,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.3,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin570,COC(=O)c1ccccc1N,"InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3",pKaH1,2.23,25,,Cat.,Uncertain,C57,,,"aniline, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin571,COC(=O)c1cccc(N)c1,"InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3",pKaH1,3.55,25,"C=0.001, I=0.02",O5,Approximate,B142,, Other measurement: C57,"aniline, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin571,COC(=O)c1cccc(N)c1,"InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3",pKaH1,3.44,25,m=0.03,E3bh,Approximate,C40,, Other measurement: C57,"aniline, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin572,COC(=O)c1ccc(N)cc1,"InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3",pKaH1,2.465,25,C=3x10-5,O1,Approximate,R23,, Other measurement: J13,"aniline, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin572,COC(=O)c1ccc(N)cc1,"InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3",pKaH1,2.404,25,C=6x10-5,O6,Approximate,K40,, Other measurement: J13,"aniline, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin573,COC(=O)c1ccccc1N(C)C,"InChI=1S/C10H13NO2/c1-11(2)9-7-5-4-6-8(9)10(12)13-3/h4-7H,1-3H3",pKaH1,3.78,25,,Cat.,Uncertain,C57,,,"aniline, 2-methoxycarbonyl-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin574,COC(=O)c1cccc(N(C)C)c1,"InChI=1S/C10H13NO2/c1-11(2)9-6-4-5-8(7-9)10(12)13-3/h4-7H,1-3H3",pKaH1,3.86,25,,Cat.,Uncertain,C57,,,"aniline, 3-methoxycarbonyl-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin575,COC(=O)c1ccc(N(C)C)cc1,"InChI=1S/C10H13NO2/c1-11(2)9-6-4-8(5-7-9)10(12)13-3/h4-7H,1-3H3",pKaH1,2.52,25,,Cat.,Uncertain,J13,,,"aniline, 4-methoxycarbonyl-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin576,CNc1ccccc1C(=O)OC,"InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3",pKaH1,3.53,25,,Cat.,Uncertain,C57,,,"aniline, 2-methoxycarbonyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin577,CNc1ccc(C(=O)OC)cc1,"InChI=1S/C9H11NO2/c1-10-8-5-3-7(4-6-8)9(11)12-2/h3-6,10H,1-2H3",pKaH1,2.32,25,,Cat.,Uncertain,J13,,,"aniline, 4-methoxycarbonyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin578,COc1ccc(N(C)C)cc1,"InChI=1S/C9H13NO/c1-10(2)8-4-6-9(11-3)7-5-8/h4-7H,1-3H3",pKaH1,5.854,25,"(m) I=0.05 to 0.10 -Method includes activity corrections",O5,Reliable,F14,,,"aniline, 4-methoxy-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin578,COc1ccc(N(C)C)cc1,"InChI=1S/C9H13NO/c1-10(2)8-4-6-9(11-3)7-5-8/h4-7H,1-3H3",pKaH1,5.893,20,(c),R4,Reliable,W32,,,"aniline, 4-methoxy-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin579,COc1cc(N)cc([N+](=O)[O-])c1,"InChI=1S/C7H8N2O3/c1-12-7-3-5(8)2-6(4-7)9(10)11/h2-4H,8H2,1H3",pKaH1,2.11,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin580,CONc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C7H10N2O3S/c1-12-9-6-2-4-7(5-3-6)13(8,10)11/h2-5,9H,1H3,(H2,8,10,11)",pKa1,4.27,,,E,Uncertain,G29,,,"aniline, N'-methoxy-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,A,, -perrin580,CONc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C7H10N2O3S/c1-12-9-6-2-4-7(5-3-6)13(8,10)11/h2-5,9H,1H3,(H2,8,10,11)",pKb,12.03,,,E,Uncertain,G29,,,"aniline, N'-methoxy-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, -perrin581,CNc1ccccc1,"InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3",pKaH1,4.848,25,I<0.01,"E1cg, R4",Reliable,B1,," Other measurements: B104, G32, M52, P56","aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin581,CNc1ccccc1,"InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3",pKaH1,4.84,25,I=0.004 to 0.013,"E3cg, R2c",Approximate,G63,," Other measurements: B104, G32, M52, P56","aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin581,CNc1ccccc1,"InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3",pKaH1,4.86,25,I=0.003 to 0.005,E3dg,Approximate,W22,," Other measurements: B104, G32, M52, P56","aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin581,CNc1ccccc1,"InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3",pKaH1,4.82,27,"I=0.01, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,," Other measurements: B104, G32, M52, P56","aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin581,CNc1ccccc1,"InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3",pKaH1,4.75,31.5,"I=0.01, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,," Other measurements: B104, G32, M52, P56","aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin582,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.39,25,I=0.01,E3ah,Approximate,H16,," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin582,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.45,25,"C=5x10-4 -Method includes activity corrections",O5,Approximate,B66,," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin582,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.52,20,Method includes activity corrections,O5,Approximate,B65,," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin582,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.44,25,Method includes activity corrections,O5,Approximate,B65,," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin582,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.36,30,Method includes activity corrections,O5,Approximate,B65,," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin582,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.27,35,Method includes activity corrections,O5,Approximate,B65,," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin582,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.18,40,Method includes activity corrections,O5,Approximate,B65,," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin582,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.42,25,I=0.05,O5,Approximate,B37,," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin582,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.44,25,"I=0, to 0.005003",E3dg,Approximate,W22,," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin582,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.39,25,Few exp. details,O2,Uncertain,K21,," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.69,25,I=0.01,E3ah,Approximate,H16,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.6,31,I=0.01,E3ah,Approximate,H16,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.7,25,"C=0.001, I=0.02",O5,Approximate,B142,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.73,25,"C=5x10-4 -Method includes activity corrections",O5,Approximate,B66,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.8,20,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.72,25,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.64,30,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.56,35,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.48,40,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.73,25,I=0.05,O5,Approximate,B37,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.66,24.5,"C=5x10-4, McIlvaine’s buffers, “mixed” constant",O5,Uncertain,G12,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.68,25,Few exp. details,O2,Uncertain,K21,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.1,25,I=0.002 to 0.006,"E3cg, R2c",Approximate,G63,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.08,24,I=0.01,E3ah,Approximate,H16,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.03,25,"C=3x10-5, pK of aniline taken as 4.57",O5,Approximate,R22,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.08,25,"C=5x10-4 -Method includes activity corrections",O5,Approximate,B66,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.16,20,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.07,25,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,4.99,30,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,4.9,35,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,4.83,40,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.08,25,I=0.05,O5,Approximate,B37,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.11,25,"κ=2, C=0.01 to 0.02","C1, K1b",Approximate,J5,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.11,25,I=0.003 to 0.005,E3dg,Approximate,W22,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.08,25,Few exp. details,O2,Uncertain,K21,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.21,20,"I=0.1 (KCl), concentration constant",E1dg,Approximate,W36,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.15,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.1,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin585,Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1,"InChI=1S/C7H7N3O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3",pKaH1,-3.96,25,From overlap in methanesulphonic acid solutions,O6,Uncertain,B19,,,"aniline, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,methanesulphonic acid -perrin585,Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1,"InChI=1S/C7H7N3O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3",pKaH1,-4.44,25,Taking pK of 4-nitroaniline=0.99,O6,Uncertain,H19,,,"aniline, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3, -perrin585,Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1,"InChI=1S/C7H7N3O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3",pKaH1,-4.45,22,H2SO4 solutions,O6,Uncertain,H53,,,"aniline, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,H2SO4 -perrin585,Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1,"InChI=1S/C7H7N3O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3",pKaH1,-4.04,22,D2SO4 solutions,O6,Uncertain,H53,,,"aniline, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,D2SO4 -perrin585,Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1,"InChI=1S/C7H7N3O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3",pKaH1,-4.57,25,"H2SO4, acetic acid solutions pK of 4-chloro-2-nitroaniline taken=-1.03",O6,Uncertain,H15,,,"aniline, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 and acetic acid -perrin586,Cc1cc([N+](=O)[O-])ccc1N,"InChI=1S/C7H8N2O2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,8H2,1H3",pKaH1,1.04,24.5,C=2x10-4,O6,Uncertain,G12,,,"aniline, 2-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin587,Cc1cc(N)ccc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,8H2,1H3",pKaH1,1.64,20,"C=5x10-4, Sorensen’s buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin587,Cc1cc(N)ccc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,8H2,1H3",pKaH1,1.5,25,“Mixed” constant,O5,Uncertain,W21,,,"aniline, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin588,Cc1ccc(N)cc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3",pKaH1,3.03,17,C=0.005,E3bg,Approximate,K18,,,"aniline, 4-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin588,Cc1ccc(N)cc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3",pKaH1,2.96,25,C=0.005,O6,Approximate,K21,,,"aniline, 4-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin589,CCCN(C)c1ccccc1,"InChI=1S/C10H15N/c1-3-9-11(2)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3",pKaH1,5.67,23,"I=0.0009, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,,,"aniline, N-methyl-N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin591,CS(=O)(=O)c1cccc(N)c1,"InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,2.58,25,Taking pK of 4-nitroaniline=0.99,O6,Approximate,K38,,,"aniline, 3-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin591,CS(=O)(=O)c1cccc(N)c1,"InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,2.561,25,"C=3x10-5, taking pK of 4-nitroaniline=0.99",O6,Approximate,B84,,,"aniline, 3-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin592,CS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,1.35,25,Taking pK of 4-nitroaniline=0.99,O6,Approximate,K38,,,"aniline, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin592,CS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,1.364,25,"C=3x10-5, taking pK of 4-nitroaniline=0.99",O6,Approximate,B84,,,"aniline, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin593,CSc1cccc(N)c1,"InChI=1S/C7H9NS/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4,25,C=0.02,E3bg,Approximate,B84,,,"aniline, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin594,CSc1ccc(N)cc1,"InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,4.35,25,C=0.02,E3bg,Approximate,B84,,,"aniline, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.26,25,C=2x10-4,O6,Approximate,B66,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.24,20,C=2x10-4,O6,Approximate,B65,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.26,25,C=2x10-4,O6,Approximate,B65,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.28,30,C=2x10-4,O6,Approximate,B65,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.3,35,C=2x10-4,O6,Approximate,B65,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.32,40,C=2x10-4,O6,Approximate,B65,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.29,25,From overlap in sulphuric acid solutions,O6,Approximate,B19,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,sulphuric acid -perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.29,25,Taking pK of 4-nitroaniline=0.99,O6,Approximate,H19,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3, -perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.28,20,From overlap in nitric acid solutions,O6,Approximate,D19,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,nitric acid -perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.31,22,HCl and H2SO4 solutions,O6,Approximate,H53,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,HCl and H2SO4 -perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,0.3,22,DCl and D2SO4 solutions,O6,Approximate,H53,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,DCl and D2SO4 -perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.25,25,"C=2x10-4, HCl solutions",O6,Approximate,P5,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.25,25,"Taking pK of 4-nitroaniline=0.99, trifluoroacetic acid solutions",O6,Approximate,R2,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,trifluoroacetic acid -perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.36,25,Trichloroacetic acid solutions,O6,Approximate,R2,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,Trichloroacetic acid -perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.22,19,"H3PO4 solutions, taking pK of 4-nitroaniline=0.99",O6,Approximate,H43,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,19+2,H3PO4 -perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.26,25,Few exp. details,O6,Uncertain,K21,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.29,25,"H2SO4, acetic acid solutions pK of 4-chloro-nitroaniline taken=1.03",O6,Uncertain,H15,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 and acetic acid -perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.466,25,"(m) m=1.6x10-4, I=0.002 to 0.06 -Method includes activity corrections",O5,Reliable,F14,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.47,25,"C=0.001, I=0.02",O5,Approximate,B142,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.5,25,"C=4x10-5, pK of 4-nitroaniline taken as 0.99",O5,Approximate,R22,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.46,25,C=4x10-4,O6,Approximate,B66,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.52,20,C=4x10-4,O6,Approximate,B65,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.46,25,C=4x10-4,O6,Approximate,B65,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.35,35,C=4x10-4,O6,Approximate,B65,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.29,40,C=4x10-4,O6,Approximate,B65,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.5,25,C=4x10-4,O6,Approximate,B19,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.41,22,HCl solutions,O6,Approximate,H53,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,HCl -perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.97,22,DCl solutions,O6,Approximate,H53,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,DCl -perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,3,22,D2SO4 solutions,O6,Approximate,H53,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,D2SO4 -perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.43,,HCl solutions,O6,Uncertain,B96,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH2,-13.21,18,H2SO4 solutions,O6,Uncertain,B91,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18+2,H2SO4 -perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.46,25,Few exp. details,O6,Uncertain,K21,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.57,25,I=0.002 to 0.1,"O5, R4",Approximate,B33,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.6,20,"I=0.1 (KCl), concentration constant E1dg",E1dg,Approximate,W36,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.52,25,"“Mixed” Constant, I not stated",O5,Uncertain,V1,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.5,25,"“Mixed” Constant, I not stated",E3bg,Uncertain,V1,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1,25,C=7x10-5,O6,Approximate,B66,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.04,20,C=7x10-5,O6,Approximate,B65,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1,25,C=7x10-5,O6,Approximate,B65,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.97,30,C=7x10-5,O6,Approximate,B65,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.93,35,C=7x10-5,O6,Approximate,B65,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.89,40,C=7x10-5,O6,Approximate,B65,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.02,25,C=7x10-5,O6,Approximate,B19,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.03,20,C=7x10-5,O6,Approximate,D19,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.96,22,HCl solutions,O6,Approximate,H53,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,HCl -perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.53,22,DCl solutions,O6,Approximate,H53,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,DCl -perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1,25,"C=8x10-5, HCl solutions",O6,Approximate,P5,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl -perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.954,,HCl solutions,O6,Uncertain,B95,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl -perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.21,21,C=5x10-4,O6,Uncertain,G12,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.99,25,Few exp. details,O6,Uncertain,K21,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.11,25,Few exp. details,O6,Uncertain,H19,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+3, -perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.13,25,"“Mixed” Constant, I not stated",O5,Uncertain,V1,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin598,O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C12H9N3O4/c16-14(17)11-5-1-9(2-6-11)13-10-3-7-12(8-4-10)15(18)19/h1-8,13H",pKaH1,-6.2,20,"Taking pK of 2,4-dichloro-6-nitroaniline=-3.30",O6,Uncertain,D19,,,"aniline, 4-nitro-N-(4-nitro)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin599,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H",pKaH1,-2.4 to -2.9,25,Medium affects spectrum,O6,Uncertain,B19,,,"aniline, N-(4-nitro)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin599,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H",pKaH1,-2.5,25,Taking pK of 4-nitroaniline=0.993,O6,Uncertain,H19,,,"aniline, N-(4-nitro)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,25+3, -perrin599,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H",pKaH1,-2.5,22,"H2SO, solutions",O6,Uncertain,H53,,,"aniline, N-(4-nitro)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,22+2,H2SO -perrin599,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H",pKaH1,-2.23,22,D2SO4 solutions,O6,Uncertain,H53,,,"aniline, N-(4-nitro)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,22+2,D2SO4 -perrin599,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H",pKaH1,-2.35,25,"HCl solutions, pK of 4-chloro-2-nitroaniline=-0.91",O6,Uncertain,B44,,,"aniline, N-(4-nitro)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,room_temp.,HCl -perrin600,CCCN(CCC)c1ccc(N=O)cc1,"InChI=1S/C12H18N2O/c1-3-9-14(10-4-2)12-7-5-11(13-15)6-8-12/h5-8H,3-4,9-10H2,1-2H3",pKaH1,4.17,25,5% ethanol solution,O5,Uncertain,K10,,,"aniline, 4-nitroso-N,N-di-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25?,ethanol -perrin601,CCC(C)(C)Nc1ccccc1,"InChI=1S/C11H17N/c1-4-11(2,3)12-10-8-6-5-7-9-10/h5-9,12H,4H2,1-3H3",pKaH1,6.75,25,No details,,Uncertain,V14,,,"aniline, N-t-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin602,CC(C)(C)CNc1ccccc1,"InChI=1S/C11H17N/c1-11(2,3)9-12-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3",pKaH1,4.26,18,No details,,Uncertain,V14,,,"aniline, N-neopentyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin603,c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",pKaH1,0.77,22,HCl solutions,O6,Approximate,H53,,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,HCl -perrin603,c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",pKaH1,1.31,22,DCl solutions,O6,Approximate,H53,,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,DCl -perrin603,c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",pKaH1,0.79,25,"C=5x10-5, HCl solutions",O6,Approximate,P5,,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl -perrin604,CC(=Nc1ccccc1)Nc1ccccc1,"InChI=1S/C14H14N2/c1-12(15-13-8-4-2-5-9-13)16-14-10-6-3-7-11-14/h2-11H,1H3,(H,15,16)",pKaH1,8.298,,I=0.003,E3bh,Reliable,S29,,,"aniline, N-(1-phenyliminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin605,NS(=O)(=O)c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H12N2O2S/c13-17(15,16)12-8-6-11(7-9-12)14-10-4-2-1-3-5-10/h1-9,14H,(H2,13,15,16)",pKaH1,9.6,,"Corrected from 50% ethanol, using calibration curve",E3bg,Uncertain,B47,,,"aniline, N'-phenyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,,50% ethanol -perrin605,NS(=O)(=O)c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H12N2O2S/c13-17(15,16)12-8-6-11(7-9-12)14-10-4-2-1-3-5-10/h1-9,14H,(H2,13,15,16)",pKb,11.85,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-phenyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, -perrin606,CCCOC(=O)c1ccc(N)cc1,"InChI=1S/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3",pKaH1,2.487,25,C=6x10-5,O1,Approximate,R23,,,"aniline, 4-propoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin607,CCCNc1ccccc1,"InChI=1S/C9H13N/c1-2-8-10-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3",pKaH1,5.04,24,"I=0.002, extrapolation from water, ethanol mixtures","E3ah, E3bg",Uncertain,H16,,,"aniline, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin607,CCCNc1ccccc1,"InChI=1S/C9H13N/c1-2-8-10-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3",pKaH1,4.79,25,"I=0.002, extrapolation from water, ethanol mixtures",,Approximate,W43,,,"aniline, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin608,CCCc1ccccc1N,"InChI=1S/C9H13N/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5,10H2,1H3",pKaH1,4.36,25,,,,K37,,,"aniline, 2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin609,C#CCNc1ccccc1,"InChI=1S/C9H9N/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7,10H,8H2",pKaH1,3.06,25,,E3dg,Uncertain,W43,,,"aniline, N-prop-2-ynyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin610,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,"InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)",pKaH1,8.43,,C=0.0025 pK for HL=H+ + L-,E3bh,Uncertain,B47,,,"aniline, N-2-pyridyl-4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin610,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,"InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)",pKb1,11.42,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N-2-pyridyl-4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin610,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,"InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)",pKb2,13,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N-2-pyridyl-4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin610,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,"InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)",pKaH1,8.64,20,C=0.0025 pK for HL=H+ + L-,E3dg,Approximate,G40,,,"aniline, N-2-pyridyl-4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin611,Nc1ccccc1S(N)(=O)=O,"InChI=1S/C6H8N2O2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKaH1,1,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 2-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin612,Nc1cccc(S(N)(=O)=O)c1,"InChI=1S/C6H8N2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKaH1,2.9,25,"C=0.004, I=0.1 (KCl), ""mixed"" constant",E3bg,Approximate,Z6,,,"aniline, 3-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin612,Nc1cccc(S(N)(=O)=O)c1,"InChI=1S/C6H8N2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKaH1,2.84,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 3-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin612,Nc1cccc(S(N)(=O)=O)c1,"InChI=1S/C6H8N2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKaH1,2.9,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin613,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKaH1,2.058,24,C=6x10-5,O6,Approximate,K40,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin613,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKaH1,2.3,20,C=0.025,E3bg,Approximate,A36,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin613,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKa1,10.26,20,C=0.025,E3bg,Approximate,A36,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin613,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKaH1,2.02,25,C=5x10-5,O6,Approximate,G49,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin613,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKb,11.9,25,C=5x10-5,O5,Uncertain,R25,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,room_temp., -perrin613,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKa1,10.59,25,C=5x10-5,O5,Uncertain,R25,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,room_temp., -perrin613,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKa1,10.43,,C=5x10-5,E3bh,Uncertain,B47,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin613,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKb,11.64,,C=5x10-5,"E3bh, C",Uncertain,B47,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin613,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKa1,10.7,20,C=0.0025 pK for HL=H+ + L-,,Uncertain,G40,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin613,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKaH1,2.1,25,"C=0.004, I=0.1 (KCl), ""mixed"" constant",E3bg,Approximate,Z6,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin616,Cc1cccc(C)c1N(C)C,"InChI=1S/C10H15N/c1-8-6-5-7-9(2)10(8)11(3)4/h5-7H,1-4H3",pKaH1,5.82,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N,N,2,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin616,Cc1cccc(C)c1N(C)C,"InChI=1S/C10H15N/c1-8-6-5-7-9(2)10(8)11(3)4/h5-7H,1-4H3",pKaH1,5.3,25,"C=0.001, extrapolation from water, ethanol mixtures",,Uncertain,K37,,,"aniline, N,N,2,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin617,Cc1cc(C)c(C)c(N)c1C,"InChI=1S/C10H15N/c1-6-5-7(2)9(4)10(11)8(6)3/h5H,11H2,1-4H3",pKaH1,4.3,25,I=0.003 to 0.005,O5,Approximate,W21,,,"aniline, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin618,Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1N,"InChI=1S/C10H14N2O2/c1-5-7(3)10(12(13)14)8(4)6(2)9(5)11/h11H2,1-4H3",pKaH1,2.36,25,“Mixed” constant,O5,Uncertain,W21,,,"aniline, 2,3,5,6-tetramethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin619,Cc1ccccc1Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C13H14N2O2S/c1-10-4-2-3-5-13(10)15-11-6-8-12(9-7-11)18(14,16)17/h2-9,15H,1H3,(H2,14,16,17)",pKaH1,9.96,,"Corrected from 50% ethanol, using calibration curve",E3bg,Uncertain,B47,,,"aniline, N'-o-tolyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,,50% ethanol -perrin619,Cc1ccccc1Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C13H14N2O2S/c1-10-4-2-3-5-13(10)15-11-6-8-12(9-7-11)18(14,16)17/h2-9,15H,1H3,(H2,14,16,17)",pKb,11.96,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-o-tolyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, -perrin620,Cc1cccc(Nc2ccc(S(N)(=O)=O)cc2)c1,"InChI=1S/C13H14N2O2S/c1-10-3-2-4-12(9-10)15-11-5-7-13(8-6-11)18(14,16)17/h2-9,15H,1H3,(H2,14,16,17)",pKaH1,9.74,,"Corrected from 50% ethanol, using calibration curve",E3bg,Uncertain,B47,,,"aniline, N'-m-tolyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,,50% ethanol -perrin620,Cc1cccc(Nc2ccc(S(N)(=O)=O)cc2)c1,"InChI=1S/C13H14N2O2S/c1-10-3-2-4-12(9-10)15-11-5-7-13(8-6-11)18(14,16)17/h2-9,15H,1H3,(H2,14,16,17)",pKb,11.89,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-m-tolyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, -perrin621,Cc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1,"InChI=1S/C13H14N2O2S/c1-10-2-4-11(5-3-10)15-12-6-8-13(9-7-12)18(14,16)17/h2-9,15H,1H3,(H2,14,16,17)",pKaH1,9.82,,"Corrected from 50% ethanol, using calibration curve",E3bg,Uncertain,B47,,,"aniline, N'-p-tolyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,,50% ethanol -perrin621,Cc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1,"InChI=1S/C13H14N2O2S/c1-10-2-4-11(5-3-10)15-12-6-8-13(9-7-12)18(14,16)17/h2-9,15H,1H3,(H2,14,16,17)",pKb,11.85,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-p-tolyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, -perrin622,Nc1cccc(C(F)(F)F)c1,"InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2",pKaH1,3.49,25,"C=3x10-5, pK of aniline taken as 4.57",O5,Approximate,R22,,,"aniline, 3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin623,Nc1ccc(C(F)(F)F)cc1,"InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2",pKaH1,2.45,25,"C=3x10-5, pK of 4-nitroaniline taken as 0.99",O6,Approximate,R22,,,"aniline, 4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin624,Cc1ccccc1N(C)C,"InChI=1S/C9H13N/c1-8-6-4-5-7-9(8)10(2)3/h4-7H,1-3H3",pKaH1,5.94,20,I=0.0025,E3ah,Approximate,H16,, Other measurement: G32,"aniline, N,N,2-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin624,Cc1ccccc1N(C)C,"InChI=1S/C9H13N/c1-8-6-4-5-7-9(8)10(2)3/h4-7H,1-3H3",pKaH1,6.11,25,I=0.003 to 0.005,E3dg,Approximate,W22,, Other measurement: G32,"aniline, N,N,2-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin625,Cc1cccc(N(C)C)c1,"InChI=1S/C9H13N/c1-8-5-4-6-9(7-8)10(2)3/h4-7H,1-3H3",pKaH1,5.344,25,"I=0.05, -Method includes activity corrections",O5,Reliable,F14,,,"aniline, N,N,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin625,Cc1cccc(N(C)C)c1,"InChI=1S/C9H13N/c1-8-5-4-6-9(7-8)10(2)3/h4-7H,1-3H3",pKaH1,5.24,25,No details,,Uncertain,H16,,,"aniline, N,N,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin626,Cc1ccc(N(C)C)cc1,"InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3",pKaH1,5.627,25,"I=0.05 -Method includes activity corrections",O5,Reliable,F14,, Other measurement: P56,"aniline, N,N,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin626,Cc1ccc(N(C)C)cc1,"InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3",pKaH1,5.612,20,(c),"O1, R4",Reliable,E32,, Other measurement: P56,"aniline, N,N,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin626,Cc1ccc(N(C)C)cc1,"InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3",pKaH1,5.56,21.5,I=0.0013,E3ah,Approximate,H16,, Other measurement: P56,"aniline, N,N,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin627,CNc1c(C)cccc1C,"InChI=1S/C9H13N/c1-7-5-4-6-8(2)9(7)10-3/h4-6,10H,1-3H3",pKaH1,6.12,25,C=0.001,E3dg,Approximate,G21,,,"aniline, N,2,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin628,Cc1cc(C)c(N)c(C)c1,"InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3",pKaH1,4.38,25,I=0.05,O5,Approximate,B37,,,"aniline, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin628,Cc1cc(C)c(N)c(C)c1,"InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3",pKaH1,4.37,25,I=0.003 to 0.005,E3dg,Approximate,W22,,,"aniline, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin629,Cc1cc(N)cc(C)c1C,"InChI=1S/C9H13N/c1-6-4-9(10)5-7(2)8(6)3/h4-5H,10H2,1-3H3",pKaH1,5.12,20.5,,E3b,Approximate,G12,,,"aniline, 3,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin630,C[Si](C)(C)c1cccc(N)c1,"InChI=1S/C9H15NSi/c1-11(2,3)9-6-4-5-8(10)7-9/h4-7H,10H2,1-3H3",pKaH1,4.64,25,,E3bg,Approximate,B53,,,"aniline, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin631,C[Si](C)(C)c1ccc(N)cc1,"InChI=1S/C9H15NSi/c1-11(2,3)9-6-4-8(10)5-7-9/h4-7H,10H2,1-3H3",pKaH1,4.36,25,,E3bg,Approximate,B53,,,"aniline, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin632,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2",pKaH1,-9.41,25,"In H2SO4, pK of 4-nitroaniline=0.99",O6,Uncertain,H19,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+3,H2SO4 -perrin633,C[Si](C)(C)CNc1ccccc1,"InChI=1S/C10H17NSi/c1-12(2,3)9-11-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3",pKb,8.7,25,Few details,E3bg,Uncertain,N28,,,"aniline, N-(trimethylsilylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,room_temp., -perrin634,N#[N+]c1ccc(N)cc1,"InChI=1S/C6H6N3/c7-5-1-3-6(9-8)4-2-5/h1-4H,7H2/q+1",pKaH1,-4.71,25,"H2SO4 solutions, H0 function used",O6,Uncertain,L32,,,4-Aminobenzenediazonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin635,C[N+](C)(C)c1cccc(N)c1,"InChI=1S/C9H15N2/c1-11(2,3)9-6-4-5-8(10)7-9/h4-7H,10H2,1-3H3/q+1",pKaH1,2.26,,Taking pK of 3-nitroaniline=2.62,O6,Uncertain,R21,,,3-Aminophenyltrimethylammonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin635,C[N+](C)(C)c1cccc(N)c1,"InChI=1S/C9H15N2/c1-11(2,3)9-6-4-5-8(10)7-9/h4-7H,10H2,1-3H3/q+1",pKaH1,2.22,25,"I=0.1(KCl), concentration constant",E3b,Approximate,W35,,,3-Aminophenyltrimethylammonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin635,C[N+](C)(C)c1cccc(N)c1,"InChI=1S/C9H15N2/c1-11(2,3)9-6-4-5-8(10)7-9/h4-7H,10H2,1-3H3/q+1",pKaH1,1.983,25,"As dihydrochloride, in aq. HCl solutions","O6, R4",Reliable,W33,,,3-Aminophenyltrimethylammonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,25+0.5,HCl -perrin636,C[N+](C)(C)c1ccc(N)cc1,"InChI=1S/C9H15N2/c1-11(2,3)9-6-4-8(10)5-7-9/h4-7H,10H2,1-3H3/q+1",pKaH1,2.51,,Taking pK of 3-nitroaniline=2.62,O6,Uncertain,R21,,,4-Aminophenyltrimethylammonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin636,C[N+](C)(C)c1ccc(N)cc1,"InChI=1S/C9H15N2/c1-11(2,3)9-6-4-8(10)5-7-9/h4-7H,10H2,1-3H3/q+1",pKaH1,2.146,25,"As dihydrochloride, in aq. HCl solutions","O6, R4",Reliable,W33,,,4-Aminophenyltrimethylammonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,25+0.5,HCl -perrin636,C[N+](C)(C)c1ccc(N)cc1,"InChI=1S/C9H15N2/c1-11(2,3)9-6-4-8(10)5-7-9/h4-7H,10H2,1-3H3/q+1",pKaH1,2.44,25,"I=0.1(KCl), concentration constant",E3b,Approximate,W35,,,4-Aminophenyltrimethylammonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin637,CC[N+]([O-])(CC)c1ccccc1,"InChI=1S/C10H15NO/c1-3-11(12,4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3",pKaH1,4.53,20,,E,,N31,,,"N,N-Diethylaniline N-oxide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin638,C[N+](C)([O-])c1ccccc1,"InChI=1S/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,4.21,20,,E,,N31,,,"N,N-Dimethylaniline N-oxide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin639,CN(C)c1cccc([N+](C)(C)C)c1,"InChI=1S/C11H19N2/c1-12(2)10-7-6-8-11(9-10)13(3,4)5/h6-9H,1-5H3/q+1",pKaH1,2.6,,Taking of 3-nitroaniline=2.62,O6,Uncertain,R21,,,3-Dimethylaminophenyltrimethylammonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin639,CN(C)c1cccc([N+](C)(C)C)c1,"InChI=1S/C11H19N2/c1-12(2)10-7-6-8-11(9-10)13(3,4)5/h6-9H,1-5H3/q+1",pKaH1,2.269,20,"As dihydrochloride, in aq. HCl solutions","O6, R4",Reliable,W33,,,3-Dimethylaminophenyltrimethylammonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,HCl -perrin640,CN(C)c1ccc([N+](C)(C)C)cc1,"InChI=1S/C11H19N2/c1-12(2)10-6-8-11(9-7-10)13(3,4)5/h6-9H,1-5H3/q+1",pKaH1,2.64,,Taking of 3-nitroaniline=2.62,O6,Uncertain,R21,,,4-Dimethylaminophenyltrimethylammonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin640,CN(C)c1ccc([N+](C)(C)C)cc1,"InChI=1S/C11H19N2/c1-12(2)10-6-8-11(9-7-10)13(3,4)5/h6-9H,1-5H3/q+1",pKaH1,2.336,20,"As dihydrochloride, in aq. HCl solutions","O6, R4",Reliable,W33,,,4-Dimethylaminophenyltrimethylammonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,HCl -perrin641,Cc1ccccc1[N+](C)(C)[O-],"InChI=1S/C9H13NO/c1-8-6-4-5-7-9(8)10(2,3)11/h4-7H,1-3H3",pKaH1,4.78,20,,E,,N31,,,"N,N,2-Trimethylaniline N-oxide","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin642,Cc1ccc([N+](C)(C)[O-])cc1,"InChI=1S/C9H13NO/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7H,1-3H3",pKaH1,4.32,20,,E,,N31,,,"N,N,4-Trimethylaniline N-oxide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin643,C[N+](C)(C)c1cccc(O)c1.[Cl-],"InChI=1S/C9H13NO.ClH/c1-10(2,3)8-5-4-6-9(11)7-8;/h4-7H,1-3H3;1H",pKaH1,7.982,25,"I=0.005 to 0.02, in tris(hydroxymethyl)aminomethane buffers","O6, R4",Approximate,W33,,,3-Hydroxyphenyltrimethylammonium chloride,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+0.5, -perrin644,C[N+](C)(C)c1ccc(O)cc1.[Cl-],"InChI=1S/C9H13NO.ClH/c1-10(2,3)8-4-6-9(11)7-5-8;/h4-7H,1-3H3;1H",pKaH1,8.203,25,"I=0.005 to 0.02, in tris(hydroxymethyl)aminomethane buffers","O6, R4",Approximate,W33,,,4-Hydroxyphenyltrimethylammonium chloride,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+0.5, -perrin645,Nc1cccc2cc3ccccc3cc12,"InChI=1S/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H,15H2",pKaH1,4.1,25,"I=0.3, ""mixed"" constant",Method not stated,Uncertain,H66,," For pKs of 1-amino-, of 2-amino- and 9-amino- anthracene in 50% ethanol, see ref. E23","anthracene, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin646,c1ccc(/N=N/c2ccccc2)cc1,InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+,pKaH1,-2.48,25,H2SO4 solutions,O6,Uncertain,K39,,,Azobenzene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+3,H2SO4 -perrin647,Nc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+",pKaH1,2.82,25,C=2x10-5 to 5x10-5,O6,Approximate,B19,," For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin647,Nc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+",pKaH1,2.76,22,HCl solutions,O6,Approximate,H53,," For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,HCl -perrin647,Nc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+",pKaH1,2.79,22,H2SO4 solutions,O6,Approximate,H53,," For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,H2SO4 -perrin647,Nc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+",pKaH1,3.33,22,DCl solutions,O6,Approximate,H53,," For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,DCl -perrin647,Nc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+",pKaH1,3.32,22,D2SO4 solutions,O6,Approximate,H53,," For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,D2SO4 -perrin647,Nc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+",pKaH1,2.9,25,"""Mixed"" constant",O5,Uncertain,B150,," For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp., -perrin647,Nc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+",pKaH1,2.8,10.5,C=2x10-5 to 5x10-5,O6,Uncertain,H19,," For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin648,Cc1cccc(/N=N/c2ccc(N)cc2)c1,"InChI=1S/C13H13N3/c1-10-3-2-4-13(9-10)16-15-12-7-5-11(14)6-8-12/h2-9H,14H2,1H3/b16-15+",pKaH1,2.88,25,"""Mixed"" constant",O5,Uncertain,B150,,,"azobenzene, 4-amino-3'-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp., -perrin649,Cc1ccc(/N=N/c2ccc(N)cc2)cc1,"InChI=1S/C13H13N3/c1-10-2-6-12(7-3-10)15-16-13-8-4-11(14)5-9-13/h2-9H,14H2,1H3/b16-15+",pKaH1,3.04,25,"""Mixed"" constant",O5,Uncertain,B150,,,"azobenzene, 4-amino-4'-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp., -perrin650,c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1,"InChI=1S/C18H15N3/c1-3-7-15(8-4-1)19-16-11-13-18(14-12-16)21-20-17-9-5-2-6-10-17/h1-14,19H/b21-20+",pKaH1,1.52,,C=5x10-6,O6,Uncertain,H19,,,"azobenzene, 4-anilino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin650,c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1,"InChI=1S/C18H15N3/c1-3-7-15(8-4-1)19-16-11-13-18(14-12-16)21-20-17-9-5-2-6-10-17/h1-14,19H/b21-20+",pKaH1,0.99,22,HCl solutions,O6,Approximate,H53,,,"azobenzene, 4-anilino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,HCl -perrin650,c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1,"InChI=1S/C18H15N3/c1-3-7-15(8-4-1)19-16-11-13-18(14-12-16)21-20-17-9-5-2-6-10-17/h1-14,19H/b21-20+",pKaH1,1.55,22,DCl solutions,O6,Approximate,H53,,,"azobenzene, 4-anilino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,DCl -perrin652,CN(C)c1ccc(/N=N/c2cccc(C(=O)O)c2)cc1,"InChI=1S/C15H15N3O2/c1-18(2)14-8-6-12(7-9-14)16-17-13-5-3-4-11(10-13)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+",pKaH1,2.64,not_stated,Visual matching,O,Uncertain,H35,,,"azobenzene, 3-carboxy-4'-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin653,CN(C)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1,"InChI=1S/C15H15N3O2/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(4-6-12)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+",pKaH1,2.35,not_stated,Visual matching,O,Uncertain,H35,,,"azobenzene, 4-carboxy-4'-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin654,O=C(O)c1ccccc1/N=N/c1ccc(O)cc1,"InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14+",pKaH1,-1.26,25,H2SO4 solutions,O6,Uncertain,K39,,,"azobenzene, 2-carboxy-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3,H2SO4 -perrin654,O=C(O)c1ccccc1/N=N/c1ccc(O)cc1,"InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14+",pKa2,8.2,25,“Mixed” constant,O5,Uncertain,K39,,,"azobenzene, 2-carboxy-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25+3 (assumed), -perrin655,O=C(O)c1ccc(/N=N/c2ccc(O)cc2)cc1,"InChI=1S/C13H10N2O3/c16-12-7-5-11(6-8-12)15-14-10-3-1-9(2-4-10)13(17)18/h1-8,16H,(H,17,18)/b15-14+",pKaH1,-1.64,25,H2SO4 solutions,O6,Uncertain,K39,,,"azobenzene, 4-carboxy-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3,H2SO4 -perrin655,O=C(O)c1ccc(/N=N/c2ccc(O)cc2)cc1,"InChI=1S/C13H10N2O3/c16-12-7-5-11(6-8-12)15-14-10-3-1-9(2-4-10)13(17)18/h1-8,16H,(H,17,18)/b15-14+",pKa2,7.9,25,“Mixed” constant,O5,Uncertain,K39,,,"azobenzene, 4-carboxy-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25+3 (assumed), -perrin656,CN(C)c1ccc(/N=N/c2ccc(Cl)cc2)cc1,"InChI=1S/C14H14ClN3/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,1-2H3/b17-16+",pKaH1(50% ethanol),2,,C=10-4,O6,Uncertain,R28,,,"azobenzene, 4-chloro-4'-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin656,CN(C)c1ccc(/N=N/c2ccc(Cl)cc2)cc1,"InChI=1S/C14H14ClN3/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,1-2H3/b17-16+",pKaH2,-4.72,,Aqueous H2SO4 solutions,O5,Uncertain,R28,,,"azobenzene, 4-chloro-4'-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin657,CCN(CC)c1ccc(/N=N/c2ccc(O)cc2)cc1,"InChI=1S/C16H19N3O/c1-3-19(4-2)15-9-5-13(6-10-15)17-18-14-7-11-16(20)12-8-14/h5-12,20H,3-4H2,1-2H3/b18-17+",pKaH1,-1.89,20,In aq. HCl solutions,O6,,M37,,,"azobenzene, 4-diethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin658,CCN(CC)c1ccc(/N=N/c2ccc(C(=O)OC)cc2)cc1,"InChI=1S/C18H21N3O2/c1-4-21(5-2)17-12-10-16(11-13-17)20-19-15-8-6-14(7-9-15)18(22)23-3/h6-13H,4-5H2,1-3H3/b20-19+",pKaH1,-2.7,20,In aq. HCl solutions,O6,,M37,,,"azobenzene, 4-diethylamino-4'-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH1,3.299,18,C=10-6,O6,Approximate,K21,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH1,3.226,25,C=10-6,O6,Approximate,K21,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH1,3.122,35,C=10-6,O6,Approximate,K21,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH2,-1.3,20,C=10-6,O6,Uncertain,K21,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH1,3.5,25,“Mixed” constant,O5,Uncertain,K39,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3, -perrin659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH2,-4.37,25,Aqueous H2SO4 solutions,O6,Uncertain,K39,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3 (assumed),H2SO4 -perrin659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH1(50% ethanol),2.27,,C=10-4,O5,Uncertain,R28,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH2,-4.5,,Aqueous H2SO4 solutions,O6,Uncertain,R28,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH1,3.29,18,C=10-6,O6,Uncertain,G61,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin660,CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1,"InChI=1S/C14H15N3O/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(18)10-6-12/h3-10,18H,1-2H3/b16-15+",pKaH2,-1.81,25,H2SO4 solutions,O6,Uncertain,K39,,,"azobenzene, 4-dimethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3,H2SO4 -perrin660,CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1,"InChI=1S/C14H15N3O/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(18)10-6-12/h3-10,18H,1-2H3/b16-15+",pKaH1,3.4,25,“Mixed” constants,O5,Uncertain,K39,,,"azobenzene, 4-dimethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3 (assumed), -perrin660,CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1,"InChI=1S/C14H15N3O/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(18)10-6-12/h3-10,18H,1-2H3/b16-15+",pKa1,8.6,25,“Mixed” constants,O5,Uncertain,K39,,,"azobenzene, 4-dimethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25+3 (assumed), -perrin660,CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1,"InChI=1S/C14H15N3O/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(18)10-6-12/h3-10,18H,1-2H3/b16-15+",pKaH2,2.95,20,"I=0.1(for K1), in aq. HCl solutions (for K2)","O5, O6",,M37,,,"azobenzene, 4-dimethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin660,CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1,"InChI=1S/C14H15N3O/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(18)10-6-12/h3-10,18H,1-2H3/b16-15+",pKaH1,-2.3,20,"I=0.1(for K1), in aq. HCl solutions (for K2)","O5, O6",,M37,,,"azobenzene, 4-dimethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin661,CN(C)c1ccc(/N=N/c2ccc(I)cc2)cc1,"InChI=1S/C14H14IN3/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,1-2H3/b17-16+",pKaH1(50% ethanol),2.06,,C=10-4,O5,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin661,CN(C)c1ccc(/N=N/c2ccc(I)cc2)cc1,"InChI=1S/C14H14IN3/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,1-2H3/b17-16+",pKaH2,-4.94,,Aqueous H2SO4 solutions,O6,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin662,COc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1,"InChI=1S/C15H17N3O/c1-18(2)14-8-4-12(5-9-14)16-17-13-6-10-15(19-3)11-7-13/h4-11H,1-3H3/b17-16+",pKaH1(50% ethanol),2.35,,C=10-4,O5,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin662,COc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1,"InChI=1S/C15H17N3O/c1-18(2)14-8-4-12(5-9-14)16-17-13-6-10-15(19-3)11-7-13/h4-11H,1-3H3/b17-16+",pKaH2,-2.13,,Aqueous H2SO4 solutions,O6,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin663,COC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1,"InChI=1S/C16H17N3O2/c1-19(2)15-10-8-14(9-11-15)18-17-13-6-4-12(5-7-13)16(20)21-3/h4-11H,1-3H3/b18-17+",pKaH1,2.6,20,"I=0.1(for K1), in aq. HCl solutions (for K2)","O5, O6",,M37,,,"azobenzene, 4-dimethylamino-4'-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin663,COC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1,"InChI=1S/C16H17N3O2/c1-19(2)15-10-8-14(9-11-15)18-17-13-6-4-12(5-7-13)16(20)21-3/h4-11H,1-3H3/b18-17+",pKaH2,-3.1,20,"I=0.1(for K1), in aq. HCl solutions (for K2)","O5, O6",,M37,,,"azobenzene, 4-dimethylamino-4'-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin664,Cc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1,"InChI=1S/C15H17N3/c1-12-4-6-13(7-5-12)16-17-14-8-10-15(11-9-14)18(2)3/h4-11H,1-3H3/b17-16+",pKaH1(50% ethanol),2.31,,C=10-4,O5,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin664,Cc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1,"InChI=1S/C15H17N3/c1-12-4-6-13(7-5-12)16-17-14-8-10-15(11-9-14)18(2)3/h4-11H,1-3H3/b17-16+",pKaH2,-3.63,,Aqueous H2SO4 solutions,O6,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin665,CN(C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C14H14N4O2/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)18(19)20/h3-10H,1-2H3/b16-15+",pKaH1(50% ethanol),1.81,,C=10-4,O5,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin665,CN(C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C14H14N4O2/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)18(19)20/h3-10H,1-2H3/b16-15+",pKaH2,-6.69,,Aqueous H2SO4 solutions,O6,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin666,Oc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,15H/b14-13+",pKaH1,-0.93,25,H2SO4 solutions,O6,Uncertain,K39,,,"azobenzene, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,AH,25+3,H2SO4 -perrin666,Oc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,15H/b14-13+",pKa1,8.2,25,“Mixed” constants,O5,Uncertain,K39,,,"azobenzene, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,A,25+3 (assumed), -perrin667,Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1,"InChI=1S/C17H20N2O/c1-10-6-11(2)16(12(3)7-10)18-19-17-13(4)8-15(20)9-14(17)5/h6-9,20H,1-5H3/b19-18+",pKaH1,-1.3,25,H2SO4 solutions,O6,Uncertain,K39,,,"azobenzene, 4-hydroxy-2,2',4',6,6'-pentamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3,H2SO4 -perrin667,Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1,"InChI=1S/C17H20N2O/c1-10-6-11(2)16(12(3)7-10)18-19-17-13(4)8-15(20)9-14(17)5/h6-9,20H,1-5H3/b19-18+",pKa1,9.1,25,“Mixed” constants,O5,Uncertain,K39,,,"azobenzene, 4-hydroxy-2,2',4',6,6'-pentamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25+3 (assumed), -perrin668,O=[N+]([O-])c1ccc(/N=N/c2ccccc2)cc1,InChI=1S/C12H9N3O2/c16-15(17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H/b14-13+,pKaH1,-3.47,25,Taking pK of 4-nitroaniline=0.99,O6,Uncertain,H19,," For pKs of azobenzene and derivatives containing one or more of the following groups-acetyl, bromo, cyano, ethoxy, hydroxy, methoxy, methyl, nitro-in 20% ethanol see refs. J4 and Y5","azobenzene, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+3, -perrin669,COS(=O)(=O)[O-].C[N+](C)(C)c1ccc(N=Nc2ccccc2)cc1,"InChI=1S/C15H18N3.CH4O4S/c1-18(2,3)15-11-9-14(10-12-15)17-16-13-7-5-4-6-8-13;1-5-6(2,3)4/h4-12H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1",pKaH1,-3.04,25,No details,O6,Uncertain,J4,,,"4-Phenylazo-N,N,N-trimethylanilinium, methyl sulphate-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin671,N=C(N)c1ccccc1,"InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)",pKaH1,11.6,20,"C=0.1, “mixed” constant",E3bg,Uncertain,A47,," For pKs of substituted benzamidine and cinnamidine, in 50% ethanol, see refs. L56, L57","benzene, amidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin672,CC(O)(C(=N)N)c1ccccc1,"InChI=1S/C9H12N2O/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H3,10,11)",pKaH1,10.96,25,"I=0.1, “mixed” constant","E3bg, R3h",Approximate,G41,,,"benzene, (1-amidino-1-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin672,CC(O)(C(=N)N)c1ccccc1,"InChI=1S/C9H12N2O/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H3,10,11)",pKa1,12.72,25,"I=0.1, “mixed” constant","E3bg, R3h",Approximate,G41,,,"benzene, (1-amidino-1-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin,,A,, -perrin673,N=C(N)C(O)c1ccccc1,"InChI=1S/C8H10N2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H3,9,10)",pKaH1,10.82,25,"I=0.1, ""mixed"" constants","E3bg, R3h",Approximate,G41,,,"benzene, (C-amidino-C-hydroxy)methyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin673,N=C(N)C(O)c1ccccc1,"InChI=1S/C8H10N2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H3,9,10)",pKa1,12.52,25,"I=0.1, ""mixed"" constants","E3bg, R3h",Approximate,G41,,,"benzene, (C-amidino-C-hydroxy)methyl-",['manual_no_smiles'],1,,perrin,,A,, -perrin674,CCC(O)(C(=N)N)c1ccccc1,"InChI=1S/C10H14N2O/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3,(H3,11,12)",pKaH1,11.06,25,"I=0.1, ""mixed"" constants","E3bg, R3h",Approximate,G41,,,"benzene, (1-amidino-1-hydroxy)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin674,CCC(O)(C(=N)N)c1ccccc1,"InChI=1S/C10H14N2O/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3,(H3,11,12)",pKa1,12.86,25,"I=0.1, ""mixed"" constants","E3bg, R3h",Approximate,G41,,,"benzene, (1-amidino-1-hydroxy)propyl-",['manual_no_smiles'],1,,perrin,,A,, -perrin675,CC(N)CCc1ccccc1,"InChI=1S/C10H15N/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3",pKaH1,9.79,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, (3-amino)butyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin676,CC(N)CCc1ccc(O)cc1,"InChI=1S/C10H15NO/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,12H,2-3,11H2,1H3",pKaH1,9.14,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, 1-(3-amino)butyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin677,NCCCCc1ccccc1,"InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2",pKaH1,10.36,25,C=0.02,E3dh,Approximate,C9,,,"benzene, (4-amino)butyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin678,CC(N)c1ccccc1,"InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3",pKaH1,9.08,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, (1-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin678,CC(N)c1ccccc1,"InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3",pKaH1,9.59,17,C=0.01,E3dg,Approximate,K19,,,"benzene, (1-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin679,NCCc1ccccc1,"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",pKaH1,9.96,19,C=0.01,E3dg,Approximate,G21,, Other measurement: B11,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin679,NCCc1ccccc1,"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",pKaH1,9.84,25,C=0.01,E3dg,Approximate,G21,, Other measurement: B11,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin679,NCCc1ccccc1,"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",pKaH1,9.83,25,C=0.0006 to 0.002,E3d,Approximate,L14,, Other measurement: B11,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin679,NCCc1ccccc1,"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",pKaH1,9.79,25,C=0.02,E3dh,Approximate,C9,, Other measurement: B11,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin679,NCCc1ccccc1,"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",pKaH1,9.86,20,"C=0.01, I=0.1, “mixed” constants",,Approximate,L31,, Other measurement: B11,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin679,NCCc1ccccc1,"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",pKaH1,9.78,,C=5x10-6,E3cg,Uncertain,T15,, Other measurement: B11,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin680,NCCc1ccc(O)c(O)c1,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2",pKaH1,8.93,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, 1-(2-amino)ethyl-3,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin680,NCCc1ccc(O)c(O)c1,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2",pKaH1,8.92,,"I=0.1, ""mixed"" constant",O5,Uncertain,L31,,,"benzene, 1-(2-amino)ethyl-3,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin680,NCCc1ccc(O)c(O)c1,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2",pKaH1,8.87,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1-(2-amino)ethyl-3,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin680,NCCc1ccc(O)c(O)c1,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2",pKa1,10.63,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1-(2-amino)ethyl-3,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin681,NCCc1ccc(O)cc1,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",pKaH1,9.22,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, 1-(2-amino)ethyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin681,NCCc1ccc(O)cc1,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",pKaH1,9.77,,"I=0.1, ""mixed"" constant",O5,Uncertain,L31,,,"benzene, 1-(2-amino)ethyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin681,NCCc1ccc(O)cc1,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",pKaH1,9.53,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,O4,,,"benzene, 1-(2-amino)ethyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin681,NCCc1ccc(O)cc1,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",pKa1,10.78,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,O4,,,"benzene, 1-(2-amino)ethyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin681,NCCc1ccc(O)cc1,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",pKaH1,9.3,25,"C=0.01, I=0.1, “mixed” constants",E3bh,Uncertain,O4,,,"benzene, 1-(2-amino)ethyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin681,NCCc1ccc(O)cc1,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",pKa1,10.9,25,"C=0.01, I=0.1, “mixed” constants",E3bh,Uncertain,O4,,,"benzene, 1-(2-amino)ethyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin682,CCC(N)C(O)c1ccc(O)c(O)c1,"InChI=1S/C10H15NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,10,12-14H,2,11H2,1H3",pKaH1,8.42,25,"C=0.0006 to 0.002, neutral mol. unstable",E3d,Uncertain,L14,,,"benzene, 1-(2-amino-1-hydroxy)butyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin683,NCC(O)c1ccccc1,"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2",pKaH1,8.9,,c5x10-6,E3cg,Uncertain,T15,,,"benzene, (2-amino-1-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin684,NCC(O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2",pKa1,8.58,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,A,, -perrin684,NCC(O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2",pKa1,8.9,,"I=0.1, “mixed” constant",O5,Uncertain,L31,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,A,, -perrin684,NCC(O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2",pKa1,8.73,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,A,, -perrin684,NCC(O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2",pKa2,9.78,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,A,, -perrin684,NCC(O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2",pKa2,9.34,0,"(-)-noradrenaline, I=0.06, ""mixed"" constants, no indication of correction for overlap",E3bg,Uncertain,A64,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,A,, -perrin684,NCC(O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2",pKa3,10.69,0,"(-)-noradrenaline, I=0.06, ""mixed"" constants, no indication of correction for overlap",E3bg,Uncertain,A64,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,A,, -perrin684,NCC(O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2",pKaH1,3.3,25,"(-)-noradrenaline, I=0.06, ""mixed"" constants, no indication of correction for overlap",E3bg,Uncertain,A64,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin684,NCC(O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2",pKa2,8.82,25,"(-)-noradrenaline, I=0.06, ""mixed"" constants, no indication of correction for overlap",E3bg,Uncertain,A64,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,A,, -perrin684,NCC(O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2",pKa3,9.98,25,"(-)-noradrenaline, I=0.06, ""mixed"" constants, no indication of correction for overlap",E3bg,Uncertain,A64,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,A,, -perrin685,NCC(O)c1cccc(O)c1,"InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2",pKaH1,8.67,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3-hydroxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin686,NCC(O)c1ccc(O)cc1,"InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2",pKaH1,8.81,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin686,NCC(O)c1ccc(O)cc1,"InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2",pKaH1,9.53,,"I=0.1, ""mixed"" constant",O5,Uncertain,L31,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin686,NCC(O)c1ccc(O)cc1,"InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2",pKa1,9.7,20,"C=0.01, I=0.1, “mixed” constant",E3bg,Uncertain,L31,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin,,A,, -perrin687,NC(Cc1ccccc1)=NO,"InChI=1S/C8H10N2O/c9-8(10-11)6-7-4-2-1-3-5-7/h1-5,11H,6H2,(H2,9,10)",pKaH1,5.2,25,"C=0.001, I~0.006",E3bg,Approximate,P8,,,"benzene, (2-amino-2-hydroxyimino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin688,NC(=NO)c1ccccc1,"InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)",pKaH1,4.95,25,"C=0.001, I~0.006",E3bg,Approximate,P8,,,"benzene, C-amino-C-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin688,NC(=NO)c1ccccc1,"InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)",pKaH1,4.79,20,C=0.006,E3bg,Approximate,A39,,,"benzene, C-amino-C-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin689,Cc1ccccc1C(N)=NO,"InChI=1S/C8H10N2O/c1-6-4-2-3-5-7(6)8(9)10-11/h2-5,11H,1H3,(H2,9,10)",pKaH1,3.99,25,"C=0.001, I~0.006",E3bg,Approximate,P8,,,"benzene, 1-(C-amino-C-hydroxyiminomethyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin690,Cc1ccc(C(N)=NO)cc1,"InChI=1S/C8H10N2O/c1-6-2-4-7(5-3-6)8(9)10-11/h2-5,11H,1H3,(H2,9,10)",pKaH1,5.1,25,"C=0.001, I~0.006",E3bg,Approximate,P8,,,"benzene, 1-(C-amino-C-hydroxyiminomethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin691,CC(C)NCC(O)c1cccc(N)c1,"InChI=1S/C11H18N2O/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7,12H2,1-2H3",pKaH1,9.6,20,"C=0.01, I=0.1, ""mixed"" constants",E3bg,Approximate,L31,,,"benzene, 1-amino-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin691,CC(C)NCC(O)c1cccc(N)c1,"InChI=1S/C11H18N2O/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7,12H2,1-2H3",pKaH2,4.22,20,"C=0.01, I=0.1, ""mixed"" constants",E3bg,Approximate,L31,,,"benzene, 1-amino-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin692,CC(N)C(O)c1ccccc1,"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3",pKaH1,9.44,20,"C=0.01, I=0.1, ""mixed"" constants",E3bg,Approximate,L31,,,"benzene, (2-amino-1-hydroxy)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin693,CC(N)C(O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3",pKaH1,8.45,25,"C=0.0006 to 0.002, neutral mol. unstable",E3d,Uncertain,L14,,,"benzene, 1-(2-amino-1-hydroxy)propyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin693,CC(N)C(O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3",pKaH1,8.85,,"I=0.1, ""mixed"" constant",O5,Uncertain,L31,,,"benzene, 1-(2-amino-1-hydroxy)propyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin693,CC(N)C(O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3",pKaH1,8.75,20,"C=0.01, I=0.1, ""mixed"" constants",E3bg,Uncertain,L31,,,"benzene, 1-(2-amino-1-hydroxy)propyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin693,CC(N)C(O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3",pKa1,9.75,20,"C=0.01, I=0.1, ""mixed"" constants",E3bg,Uncertain,L31,,,"benzene, 1-(2-amino-1-hydroxy)propyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,A,, -perrin694,CC(N)C(O)c1ccc(O)cc1,"InChI=1S/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3",pKaH1,8.7,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, 1-(2-amino-1-hydroxy)propyl-4-hydroxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin695,CC(CN)c1ccccc1,"InChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",pKaH1,10.38,20,C=0.01,E3dg,Approximate,G21,,,"benzene, (2-amino)isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin695,CC(CN)c1ccccc1,"InChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",pKaH1,10.27,25,C=0.01,E3dg,Approximate,G21,,,"benzene, (2-amino)isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin696,C[Si](C)(CN)c1ccccc1,"InChI=1S/C9H15NSi/c1-11(2,8-10)9-6-4-3-5-7-9/h3-7H,8,10H2,1-2H3",pKb,3.64,25,,E3bg,Uncertain,N28,,,"benzene, Si-aminomethyldimethylsilyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,room_temp., -perrin697,CC(C)(CN)c1ccccc1,"InChI=1S/C10H15N/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3",pKaH1,10.13,20,C=0.01,E3dg,Approximate,G21,,,"benzene, (2-aminomethyl)isopropyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin697,CC(C)(CN)c1ccccc1,"InChI=1S/C10H15N/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3",pKaH1,10.03,25,C=0.01,E3dg,Approximate,G21,,,"benzene, (2-aminomethyl)isopropyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin698,CC(N)CCCc1ccccc1,"InChI=1S/C11H17N/c1-10(12)6-5-9-11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9,12H2,1H3",pKaH1,9.99,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, (4-amino)pentyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin699,NCCCCCc1ccccc1,"InChI=1S/C11H17N/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,12H2",pKaH1,10.44,25,C=0.02,E3dh,Approximate,C9,,,"benzene, (5-amino)pentyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin700,CC(N)CCCc1ccc(O)cc1,"InChI=1S/C11H17NO/c1-9(12)3-2-4-10-5-7-11(13)8-6-10/h5-9,13H,2-4,12H2,1H3",pKaH1,9.4,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, 1-(4-amino)pentyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin701,NC(CCc1ccccc1)CCc1ccccc1,"InChI=1S/C17H21N/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-10,17H,11-14,18H2",pKaH1,8.8,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzene, (3-amino-5-phenyl)pentyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,5% n-propanol -perrin702,NC(Cc1ccccc1)Cc1ccccc1,"InChI=1S/C15H17N/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,15H,11-12,16H2",pKaH1,8,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzene, (2-amino-3-phenyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,5% n-propanol -perrin703,CC(N)Cc1ccccc1,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",pKaH1,10.13,20,C=0.01,E3dg,Approximate,G21,,,"benzene, (2-amino)propyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin703,CC(N)Cc1ccccc1,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",pKaH1,10.03,25,C=0.01,E3dg,Approximate,G21,,,"benzene, (2-amino)propyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin703,CC(N)Cc1ccccc1,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",pKaH1,9.77,25,C=0.0006 to 0.002,E3dg,Approximate,L14,,,"benzene, (2-amino)propyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin703,CC(N)Cc1ccccc1,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",pKaH1,9.98,20,C=0.013,E3dg,Approximate,K19,,,"benzene, (2-amino)propyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin703,CC(N)Cc1ccccc1,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",pKaH1,9.93,20,"C=0.01, I=0.1, ""mixed"" constants",E3dg,Approximate,L31,,,"benzene, (2-amino)propyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin704,NCCCc1ccccc1,"InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2",pKaH1,10.16,25,C=0.02,E3dh,Approximate,C9,,,"benzene, (3-amino)propyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin705,COc1ccc(CC(C)N)cc1OC,"InChI=1S/C11H17NO2/c1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-5,7-8H,6,12H2,1-3H3",pKaH1,9.6,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, 1-(2-amino)propyl-3,4-dimethoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin706,CC(N)Cc1ccc(O)cc1,"InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3",pKaH1,9.31,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, 1-(2-amino)propyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin707,COc1ccc(CC(C)N)cc1,"InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3",pKaH1,9.53,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, 1-(2-amino)propyl-4-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin708,CC(N)Cc1ccc2c(c1)OCO2,"InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3",pKaH1,9.67,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, 1-(2-amino)propyl-3,4-methylenedioxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin709,CN(CCCc1ccccc1)C(C1CCCCC1)C1CCCCC1,"InChI=1S/C23H37N/c1-24(19-11-14-20-12-5-2-6-13-20)23(21-15-7-3-8-16-21)22-17-9-4-10-18-22/h2,5-6,12-13,21-23H,3-4,7-11,14-19H2,1H3",pKaH1,7.8,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E19,,,"benzene, 3-[(biscyclohexylmethyl)methylamino]propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol -perrin710,CCC(OC(=O)c1ccccc1)C(N(C)C)N(C)C,"InChI=1S/C15H24N2O2/c1-6-13(14(16(2)3)17(4)5)19-15(18)12-10-8-7-9-11-12/h7-11,13-14H,6H2,1-5H3",pKaH1,9.16,,C=0.001,E3dg,Uncertain,K58,,,"benzene, [1-(bisdimethylaminomethyl)propoxycarbonyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin711,CCN(CC)CCOC(=O)c1ccc(Br)cc1,"InChI=1S/C13H18BrNO2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3",pKaH1,8.12,25,C=0.002,O4,Uncertain,R30,,,"benzene, 1-bromo-4-diethylaminoethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, -perrin712,CCCCOc1cccc(C(=O)OCCN(CC)CC)c1,"InChI=1S/C17H27NO3/c1-4-7-12-20-16-10-8-9-15(14-16)17(19)21-13-11-18(5-2)6-3/h8-10,14H,4-7,11-13H2,1-3H3",pKaH1,8.11,25,C=0.002,O4,Uncertain,R30,,,"benzene, 1-n-butoxy-3-diethylaminoethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, -perrin713,CCCCOc1ccc(C(=O)OCCN2CCCCC2)cc1,"InChI=1S/C18H27NO3/c1-2-3-14-21-17-9-7-16(8-10-17)18(20)22-15-13-19-11-5-4-6-12-19/h7-10H,2-6,11-15H2,1H3",pKaH1,8.3,25,C=0.001,O4,Uncertain,R30,,,"benzene, 1-n-butoxy-4-piperidylethoxycarbonyl-",['manual_inconsistent'],1,,perrin,,AH,Room, -perrin714,NC(=O)c1ccccc1,"InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)",pKaH1,-1.85,18,Aqueous H2SO4 solutions,O6,Uncertain,E10,,,"benzene, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18+3,H2SO4 -perrin715,COc1ccc(C(N)=O)cc1,"InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)",pKaH1,-1.6,18,Aqueous H2SO4 solutions,O6,Uncertain,E10,,,"benzene, 1-carbamoyl-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18+3,H2SO4 -perrin716,NC(=O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)",pKaH1,-2.58,18,"From pK of p-methoxybenzamide, using Hammett sigma values",,Uncertain,E10,,,"benzene, 1-carbamoyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin717,CCN(CC)CCOC(=O)c1ccc(Cl)cc1,"InChI=1S/C13H18ClNO2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3",pKaH1,8.08,25,C=0.002,O4,Uncertain,R30,,,"benzene, 1-chloro-4-diethylaminoethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, -perrin718,N=C(N)Nc1ccc(Cl)cc1,"InChI=1S/C7H8ClN3/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H,(H4,9,10,11)",pKaH1,10.6,22.5,I not given,O5,Uncertain,G1,,,"benzene, 1-chloro-4-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22.5+2.5, -perrin719,N=C(c1ccccc1)c1ccccc1Cl,"InChI=1S/C13H10ClN/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,15H",pKb,8.41,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-chloro-2-iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, -perrin720,N=C(c1ccccc1)c1cccc(Cl)c1,"InChI=1S/C13H10ClN/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9,15H",pKb,8.31,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-chloro-3-iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, -perrin721,CN(C(=N)N)c1ccc(Cl)cc1,"InChI=1S/C8H10ClN3/c1-12(8(10)11)7-4-2-6(9)3-5-7/h2-5H,1H3,(H3,10,11)",pKaH1,12.6,22.5,I not given,O5,Uncertain,G1,,,"benzene, 1-chloro-4-N^1-methylguanidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,22.5+2.5, -perrin722,CNC(=N)Nc1ccc(Cl)cc1,"InChI=1S/C8H10ClN3/c1-11-8(10)12-7-4-2-6(9)3-5-7/h2-5H,1H3,(H3,10,11,12)",pKaH1,10.85,22.5,I not given,O5,Uncertain,G1,,,"benzene, 1-chloro-4-N^3-methylguanidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,22.5+2.5, -perrin723,NC(=O)NN=Cc1ccc(Cl)cc1,"InChI=1S/C8H8ClN3O/c9-7-3-1-6(2-4-7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)",pKaH1,-1.15,,"In HCl or HClO4 solutions, 1.0 M in semicarbazide hydrochloride",O6,Uncertain,W44,,,"benzene, 1-chloro-4-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,HClO4 -perrin724,CC(Cc1ccccc1)NCCC#N,"InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3",pKaH1,7.23,25,C=0.01,E3bg,Approximate,S75,,,"benzene, 2-(N-(2-cyano)ethyl)aminopropyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin726,c1ccc(CCNC(Cc2ccccc2)Cc2ccccc2)cc1,"InChI=1S/C23H25N/c1-4-10-20(11-5-1)16-17-24-23(18-21-12-6-2-7-13-21)19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2",pKaH1,6.7,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzene, (2-(dibenzylmethyl)aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol -perrin727,c1ccc(CCCNC(Cc2ccccc2)Cc2ccccc2)cc1,"InChI=1S/C24H27N/c1-4-11-21(12-5-1)17-10-18-25-24(19-22-13-6-2-7-14-22)20-23-15-8-3-9-16-23/h1-9,11-16,24-25H,10,17-20H2",pKaH1,7.2,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzene, (3-(dibenzylmethyl)aminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol -perrin728,CCN(CC)CC(C)(C)COC(=O)c1ccccc1,"InChI=1S/C16H25NO2/c1-5-17(6-2)12-16(3,4)13-19-15(18)14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3",pKaH1,9.58,25,C=0.001,E3dg,Uncertain,K58,,,"benzene, (3-diethylamino-2,2-dimethyl)propoxycarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin729,CCN(CC)CCCOC(=O)C=Cc1ccccc1,"InChI=1S/C16H23NO2/c1-3-17(4-2)13-8-14-19-16(18)12-11-15-9-6-5-7-10-15/h5-7,9-12H,3-4,8,13-14H2,1-2H3",pKaH1,9.71,25,C=0.001,E3dg,Uncertain,K58,,,"benzene, 2-[3-(diethylamino)propoxycarbonyl]vinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin730,CC(CO)NCCc1ccc(O)c(O)c1,"InChI=1S/C11H17NO3/c1-8(7-13)12-5-4-9-2-3-10(14)11(15)6-9/h2-3,6,8,12-15H,4-5,7H2,1H3",pKaH1,8.87,,"I=0.1, “mixed” constant",O5,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin730,CC(CO)NCCc1ccc(O)c(O)c1,"InChI=1S/C11H17NO3/c1-8(7-13)12-5-4-9-2-3-10(14)11(15)6-9/h2-3,6,8,12-15H,4-5,7H2,1H3",pKaH1,8.72,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin730,CC(CO)NCCc1ccc(O)c(O)c1,"InChI=1S/C11H17NO3/c1-8(7-13)12-5-4-9-2-3-10(14)11(15)6-9/h2-3,6,8,12-15H,4-5,7H2,1H3",pKa1,9.87,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin731,CC(C)NC(C(C)C)C(O)c1ccc(O)c(O)c1,"InChI=1S/C14H23NO3/c1-8(2)13(15-9(3)4)14(18)10-5-6-11(16)12(17)7-10/h5-9,13-18H,1-4H3",pKaH1,8.91,,"I=0.1, “mixed” constant",O5,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-isopropylamino-3-methyl)butyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin731,CC(C)NC(C(C)C)C(O)c1ccc(O)c(O)c1,"InChI=1S/C14H23NO3/c1-8(2)13(15-9(3)4)14(18)10-5-6-11(16)12(17)7-10/h5-9,13-18H,1-4H3",pKaH1,8.85,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-isopropylamino-3-methyl)butyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin731,CC(C)NC(C(C)C)C(O)c1ccc(O)c(O)c1,"InChI=1S/C14H23NO3/c1-8(2)13(15-9(3)4)14(18)10-5-6-11(16)12(17)7-10/h5-9,13-18H,1-4H3",pKa1,10,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-isopropylamino-3-methyl)butyl-",['manual_no_smiles'],1,,perrin,,A,, -perrin733,Oc1ccc(C(O)CNc2ccccc2)cc1O,"InChI=1S/C14H15NO3/c16-12-7-6-10(8-13(12)17)14(18)9-15-11-4-2-1-3-5-11/h1-8,14-18H,9H2",pKaH1,8.89,,"I=0.1, “mixed” constant",O5,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-phenylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin733,Oc1ccc(C(O)CNc2ccccc2)cc1O,"InChI=1S/C14H15NO3/c16-12-7-6-10(8-13(12)17)14(18)9-15-11-4-2-1-3-5-11/h1-8,14-18H,9H2",pKaH1,8.85,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-phenylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin733,Oc1ccc(C(O)CNc2ccccc2)cc1O,"InChI=1S/C14H15NO3/c16-12-7-6-10(8-13(12)17)14(18)9-15-11-4-2-1-3-5-11/h1-8,14-18H,9H2",pKa1,10.03,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-phenylamino)ethyl-",['manual_no_smiles'],1,,perrin,,A,, -perrin734,CC(CO)NCCc1ccc(O)c(O)c1,"InChI=1S/C11H17NO3/c1-8(7-13)12-5-4-9-2-3-10(14)11(15)6-9/h2-3,6,8,12-15H,4-5,7H2,1H3",pKaH1,8.57,25,"C=0.0006 to 0.002, neutral mol. unstable",E3d,Uncertain,L14,,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-propylamino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin735,N=C(c1ccccc1)c1ccc(O)cc1O,"InChI=1S/C13H11NO2/c14-13(9-4-2-1-3-5-9)11-7-6-10(15)8-12(11)16/h1-8,14-16H",pKb,9,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1,3-dihydroxy-4-iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, -perrin736,Cc1cc(O)cc(O)c1C(=N)c1ccccc1,"InChI=1S/C14H13NO2/c1-9-7-11(16)8-12(17)13(9)14(15)10-5-3-2-4-6-10/h2-8,15-17H,1H3",pKb,7.25,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1,5-dihydroxy-2-iminobenzyl-3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, -perrin737,CNCCc1ccc(O)c(O)c1,"InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3",pKaH1,8.78,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, 1,2-dihydroxy-4-(2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin737,CNCCc1ccc(O)c(O)c1,"InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3",pKaH1,8.86,,"I=0.1, “mixed” constant",O5,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin737,CNCCc1ccc(O)c(O)c1,"InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3",pKaH1,8.9,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin737,CNCCc1ccc(O)c(O)c1,"InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3",pKa1,10.61,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,A,, -perrin738,CNC(C)Cc1ccc(OC)c(OC)c1,"InChI=1S/C12H19NO2/c1-9(13-2)7-10-5-6-11(14-3)12(8-10)15-4/h5-6,8-9,13H,7H2,1-4H3",pKaH1,9.81,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, 1,2-dimethoxy-4-(2-methylamino)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin739,CC(C(O)c1ccccc1)N(C)C,"InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3",pKaH1,9.56,,"I=0.1, ""mixed"" constant",O5,Uncertain,L31,,,"benzene, 1-(2-dimethylamino-1-hydroxy)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin739,CC(C(O)c1ccccc1)N(C)C,"InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3",pKa1,9.76,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Uncertain,L31,,,"benzene, 1-(2-dimethylamino-1-hydroxy)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin,,A,, -perrin743,CC(Cc1ccccc1)N(C)C,"InChI=1S/C11H17N/c1-10(12(2)3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3",pKaH1,9.4,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, (2-dimethylamino)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin744,CC(C)NCC(O)c1cccc(F)c1,"InChI=1S/C11H16FNO/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.48,20,"C=0.01, I=0.1, ""mixed"" constants",E3bg,Approximate,L31,,,"benzene, 1-fluoro-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin745,NCCCCCCCCCCCCCCCCC(Cc1ccccc1)Cc1ccccc1,"InChI=1S/C31H49N/c32-26-20-12-10-8-6-4-2-1-3-5-7-9-11-15-25-31(27-29-21-16-13-17-22-29)28-30-23-18-14-19-24-30/h13-14,16-19,21-24,31H,1-12,15,20,25-28,32H2",pKaH1,5.4,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzene, (2-hexadecylamino-3-phenyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,5% n-propanol -perrin746,NNC(=O)c1ccccc1,"InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)",pKaH1,3.03,20,,E3b,Uncertain,A21,,,"benzene, hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin746,NNC(=O)c1ccccc1,"InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)",pKa1,12.45,20,,E3b,Uncertain,A21,,,"benzene, hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin747,CNCC(O)c1cccc(O)c1,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3",pKaH1,8.86,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, 1-hydroxy-3-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin747,CNCC(O)c1cccc(O)c1,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3",pKaH1,8.89,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, 1-hydroxy-3-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin748,CNCC(O)c1ccc(O)cc1,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3",pKaH1,8.9,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin748,CNCC(O)c1ccc(O)cc1,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3",pKaH1,8.62,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin748,CNCC(O)c1ccc(O)cc1,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3",pKaH1,9.59,,"I=0.1, ""mixed"" constant",O5,Uncertain,L31,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin748,CNCC(O)c1ccc(O)cc1,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3",pKa1,9.71,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Uncertain,L31,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,A,, -perrin749,CC(C)NCC(O)c1ccc(O)cc1,"InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3",pKaH1,9.57,,"I=0.1, ""mixed"" constant",O5,Uncertain,L31,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin749,CC(C)NCC(O)c1ccc(O)cc1,"InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3",pKa1,9.78,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Uncertain,L31,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin750,CNCC(O)c1ccc(O)cc1,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3",pKaH1,9.61,,"I=0.1, ""mixed"" constant",O5,Uncertain,L31,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin750,CNCC(O)c1ccc(O)cc1,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3",pKa1,9.7,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Uncertain,L31,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,A,, -perrin751,N=C(c1ccccc1)c1ccccc1O,"InChI=1S/C13H11NO/c14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)15/h1-9,14-15H",pKb,9,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-hydroxy-2-iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, -perrin752,N=C(c1ccccc1)c1cccc(O)c1,"InChI=1S/C13H11NO/c14-13(10-5-2-1-3-6-10)11-7-4-8-12(15)9-11/h1-9,14-15H",pKb,6.92,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-hydroxy-3-iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, -perrin753,N=C(c1ccccc1)c1ccc(O)cc1,"InChI=1S/C13H11NO/c14-13(10-4-2-1-3-5-10)11-6-8-12(15)9-7-11/h1-9,14-15H",pKb,7.55,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-hydroxy-4-iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, -perrin754,COc1cc(O)ccc1C(=N)c1ccccc1,"InChI=1S/C14H13NO2/c1-17-13-9-11(16)7-8-12(13)14(15)10-5-3-2-4-6-10/h2-9,15-16H,1H3",pKb,8.01,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-hydroxy-4-iminobenzyl-3-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, -perrin755,CC(C)NCC(=O)c1ccc(O)cc1,"InChI=1S/C11H15NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,12-13H,7H2,1-2H3",pKaH1,7.64,,"I=0.1, ""mixed"" constant",O5,Uncertain,L31,,,"benzene, 1-hydroxy-4-(isopropylamino)acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin755,CC(C)NCC(=O)c1ccc(O)cc1,"InChI=1S/C11H15NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,12-13H,7H2,1-2H3",pKaH1,7.53,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Uncertain,L31,,,"benzene, 1-hydroxy-4-(isopropylamino)acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin755,CC(C)NCC(=O)c1ccc(O)cc1,"InChI=1S/C11H15NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,12-13H,7H2,1-2H3",pKa1,9.58,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Uncertain,L31,,,"benzene, 1-hydroxy-4-(isopropylamino)acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin756,CC(C)NCCc1ccc(O)cc1,"InChI=1S/C11H17NO/c1-9(2)12-8-7-10-3-5-11(13)6-4-10/h3-6,9,12-13H,7-8H2,1-2H3",pKaH1,9.7,,"I=0.1, ""mixed"" constant",O5,Uncertain,L31,,,"benzene, 1-hydroxy-4-(2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin756,CC(C)NCCc1ccc(O)cc1,"InChI=1S/C11H17NO/c1-9(2)12-8-7-10-3-5-11(13)6-4-10/h3-6,9,12-13H,7-8H2,1-2H3",pKaH1,9.49,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Uncertain,L31,,,"benzene, 1-hydroxy-4-(2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin756,CC(C)NCCc1ccc(O)cc1,"InChI=1S/C11H17NO/c1-9(2)12-8-7-10-3-5-11(13)6-4-10/h3-6,9,12-13H,7-8H2,1-2H3",pKa1,10.75,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Uncertain,L31,,,"benzene, 1-hydroxy-4-(2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin757,CNCC(O)c1ccccc1,"InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3",pKaH1,9.31,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, (1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin758,CNCCc1ccc(O)cc1,"InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3",pKaH1,9.36,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, 1-hydroxy-4-(2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin761,NC(=O)NN=CC1C=CC=CC1O,"InChI=1S/C8H11N3O2/c9-8(13)11-10-5-6-3-1-2-4-7(6)12/h1-7,12H,(H3,9,11,13)",pKaH1,-1.3,,"In HCl or HClO4 solutions, 0.1M in semicarbazide hydrochloride",O6,Uncertain,W44,,,"benzene, 1-hydroxy-2-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,HClO4 -perrin762,N=C(c1ccccc1)c1ccccc1,"InChI=1S/C13H11N/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H",pKb,6.82,,C=0.004,"E, g",Uncertain,C56,,,"benzene, iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, -perrin763,COc1ccc(C(=N)c2ccccc2)c(OC)c1,"InChI=1S/C15H15NO2/c1-17-12-8-9-13(14(10-12)18-2)15(16)11-6-4-3-5-7-11/h3-10,16H,1-2H3",pKb,5.7,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-iminobenzyl-2,4-dimethoxy-",['manual_no_smiles'],1,,perrin,,B,, -perrin764,Cc1ccc(C(=N)c2ccccc2)c(C)c1,"InChI=1S/C15H15N/c1-11-8-9-14(12(2)10-11)15(16)13-6-4-3-5-7-13/h3-10,16H,1-2H3",pKb,7.21,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-iminobenzyl-2,4-dimethyl-",['manual_no_smiles'],1,,perrin,,B,, -perrin765,Cc1ccc(C)c(C(=N)c2ccccc2)c1,"InChI=1S/C15H15N/c1-11-8-9-12(2)14(10-11)15(16)13-6-4-3-5-7-13/h3-10,16H,1-2H3",pKb,7.21,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-iminobenzyl-2,5-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,B,, -perrin766,Cc1cccc(C)c1C(=N)c1ccccc1,"InChI=1S/C15H15N/c1-11-7-6-8-12(2)14(11)15(16)13-9-4-3-5-10-13/h3-10,16H,1-2H3",pKb,7.71,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-iminobenzyl-2,6-dimethyl-",['manual_no_smiles'],1,,perrin,,B,, -perrin767,Cc1cc(C)cc(C(=N)c2ccccc2)c1,"InChI=1S/C15H15N/c1-11-8-12(2)10-14(9-11)15(16)13-6-4-3-5-7-13/h3-10,16H,1-2H3",pKb,6.82,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-iminobenzyl-3,5-dimethyl-",['manual_no_smiles'],1,,perrin,,B,, -perrin768,COc1ccccc1C(=N)c1ccccc1,"InChI=1S/C14H13NO/c1-16-13-10-6-5-9-12(13)14(15)11-7-3-2-4-8-11/h2-10,15H,1H3",pKb,6.71,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-iminobenzyl-2-methoxy-",['manual_no_smiles'],1,,perrin,,B,, -perrin769,COc1cccc(C(=N)c2ccccc2)c1,"InChI=1S/C14H13NO/c1-16-13-9-5-8-12(10-13)14(15)11-6-3-2-4-7-11/h2-10,15H,1H3",pKb,7.41,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-iminobenzyl-3-methoxy-",['manual_no_smiles'],1,,perrin,,B,, -perrin770,Cc1ccccc1C(=N)c1ccccc1,"InChI=1S/C14H13N/c1-11-7-5-6-10-13(11)14(15)12-8-3-2-4-9-12/h2-10,15H,1H3",pKb,7.21,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-iminobenzyl-2-methyl-",['manual_no_smiles'],1,,perrin,,B,, -perrin771,N=COCc1ccccc1,"InChI=1S/C8H9NO/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7,9H,6H2",pKaH1,5.8,,"C=0.14, as hydrochloride, ""mixed"" constant",E3bg,Uncertain,E12,,,"benzene, iminomethoxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin772,CC(C)NCCc1ccccc1,"InChI=1S/C11H17N/c1-10(2)12-9-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3",pKaH1,10.02,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Approximate,L31,,,"benzene, (2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin773,COC1C=CC=CC1C=NNC(N)=O,"InChI=1S/C9H13N3O2/c1-14-8-5-3-2-4-7(8)6-11-12-9(10)13/h2-8H,1H3,(H3,10,12,13)",pKaH1,-1.15,,"In HCl or HClO4 solutions, 0.1M in semicarbazide hydrochloride",O6,Uncertain,W44,,,"benzene, 1-methoxy-2-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,HClO4 -perrin774,COC1=CCC(C=NNC(N)=O)C=C1,"InChI=1S/C9H13N3O2/c1-14-8-4-2-7(3-5-8)6-11-12-9(10)13/h2,4-7H,3H2,1H3,(H3,10,12,13)",pKaH1,-1.2,,"In HCl or HClO4 solutions, 0.1M in semicarbazide hydrochloride",O6,Uncertain,W44,,,"benzene, 1-methoxy-4-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,HClO4 -perrin775,CNCCCCc1ccccc1,"InChI=1S/C11H17N/c1-12-10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3",pKaH1,10.8,23,I=0.01,E3ah,Approximate,H16,,,"benzene, (4-methylamino)butyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin776,CNCCc1ccccc1,"InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3",pKaH1,10.08,25,C=0.02,E3dh,Approximate,C9,,,"benzene, (2-methylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin776,CNCCc1ccccc1,"InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3",pKaH1,10.31,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, (2-methylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin777,CNC(C)Cc1ccccc1,"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3",pKaH1,9.87,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, (2-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin778,CNCCCc1ccccc1,"InChI=1S/C10H15N/c1-11-9-5-8-10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3",pKaH1,10.64,22.5,I=0.01,E3ah,Approximate,H16,,,"benzene, (3-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin779,CNCC(C)c1ccccc1,"InChI=1S/C10H15N/c1-9(8-11-2)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3",pKaH1,9.88,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, (1-methyl-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin780,Cc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)",pKaH1,-3.3,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",O6,Uncertain,L15,,,"benzene, 1-methyl-4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HClO4 and acetic acid -perrin781,NC(=O)NN=CC1C=CC=CC1[N+](=O)[O-],"InChI=1S/C8H10N4O3/c9-8(13)11-10-5-6-3-1-2-4-7(6)12(14)15/h1-7H,(H3,9,11,13)",pKaH1,-1.2,,"In HCl or HClO4 solutions, 0.1M in semicarbazide hydrochloride",O6,Uncertain,W44,,,"benzene, 1-nitro-2-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,HClO4 -perrin782,NC(=O)NN=Cc1ccccc1,"InChI=1S/C8H9N3O/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)",pKaH1,-1.05,,"In HCl or HClO4 solutions, 0.1M in semicarbazide hydrochloride",O6,Uncertain,W44,,,"benzene, semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,HClO4 -perrin783,OC1=CC(O)C(=NCc2ccccc2)C(O)=C1,"InChI=1S/C13H13NO3/c15-10-6-11(16)13(12(17)7-10)14-8-9-4-2-1-3-5-9/h1-7,11,15-17H,8H2",pKb,8.8,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1,3,5-trihydroxy-2-iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, -perrin784,N#[N+]c1ccccc1,InChI=1S/C6H5N2/c7-8-6-4-2-1-3-5-6/h1-5H/q+1,pKaH1,11.08,0,,C1,Uncertain,D12,,,Benzenediazonium ion,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin785,NCc1ccccc1,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",pKaH1,9.62,25,"I=0.5, ""mixed"" constant",E3ag,Approximate,B135,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin785,NCc1ccccc1,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",pKaH1,9.32,35,"I=0.5, ""mixed"" constant",E3ag,Approximate,B135,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin785,NCc1ccccc1,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",pKaH1,9.33,25,C=0.02,E3dh,Approximate,C9,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin785,NCc1ccccc1,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",pKaH1,9.35,25,C=0.02,E3bg,Approximate,R24,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin785,NCc1ccccc1,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",pKaH1,9.29,20,No details given,E3d,Uncertain,H6,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin785,NCc1ccccc1,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",pKaH1,9.46,30,"I=1, ""mixed"" constant",E3bg,Uncertain,G35,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,30?, -perrin786,c1ccc(COc2ccc(CNC(Cc3ccccc3)Cc3ccccc3)cc2)cc1,"InChI=1S/C29H29NO/c1-4-10-24(11-5-1)20-28(21-25-12-6-2-7-13-25)30-22-26-16-18-29(19-17-26)31-23-27-14-8-3-9-15-27/h1-19,28,30H,20-23H2",pKaH1,6.65,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, p-benzoxy-N-(dibenzylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,5% n-propanol -perrin787,CN(Cc1ccccc1)C(C1CCCCC1)C1CCCCC1,"InChI=1S/C21H33N/c1-22(17-18-11-5-2-6-12-18)21(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2,5-6,11-12,19-21H,3-4,7-10,13-17H2,1H3",pKaH1,7.7,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(biscyclohexylmethyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol -perrin788,COc1ccc(CN(C)C(C2CCCCC2)C2CCCCC2)cc1,"InChI=1S/C22H35NO/c1-23(17-18-13-15-21(24-2)16-14-18)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h13-16,19-20,22H,3-12,17H2,1-2H3",pKaH1,7.8,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(biscyclohexylmethyl)methyl-p-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol -perrin789,CC(O)CN(Cc1ccccc1)CC(C)O,"InChI=1S/C13H21NO2/c1-11(15)8-14(9-12(2)16)10-13-6-4-3-5-7-13/h3-7,11-12,15-16H,8-10H2,1-2H3",pKaH1,7.5,,No details,,Uncertain,B81,,,"benzylamine, N,N-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin790,CCCCOc1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1,"InChI=1S/C26H31NO/c1-2-3-18-28-26-16-14-24(15-17-26)21-27-25(19-22-10-6-4-7-11-22)20-23-12-8-5-9-13-23/h4-17,25,27H,2-3,18-21H2,1H3",pKaH1,6.65,not_stated,Probably in 5%,E3b,Uncertain,E4,,,"benzylamine, p-butoxy-N-(dibenzylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin791,NCc1ccccc1Cl,"InChI=1S/C7H8ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H,5,9H2",pKaH1,5.2,,No details,,,W7,,,"benzylamine, o-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin792,Clc1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1,"InChI=1S/C22H22ClN/c23-21-13-11-20(12-14-21)17-24-22(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14,22,24H,15-17H2",pKaH1,6.1,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, p-chloro-N-(dibenzylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,5% n-propanol -perrin793,c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1,"InChI=1S/C22H23N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)23-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18H2",pKaH1,7.6,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(dibenzylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol -perrin793,c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1,"InChI=1S/C22H23N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)23-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18H2",pKaH1,6.5,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(dibenzylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol -perrin794,CCOc1cccc(CNC(Cc2ccccc2)Cc2ccccc2)c1,"InChI=1S/C24H27NO/c1-2-26-24-15-9-14-22(18-24)19-25-23(16-20-10-5-3-6-11-20)17-21-12-7-4-8-13-21/h3-15,18,23,25H,2,16-17,19H2,1H3",pKaH1,6.4,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(dibenzylmethyl)-m-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol -perrin795,CC(C)c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1,"InChI=1S/C25H29N/c1-20(2)24-15-13-23(14-16-24)19-26-25(17-21-9-5-3-6-10-21)18-22-11-7-4-8-12-22/h3-16,20,25-26H,17-19H2,1-2H3",pKaH1,6.55,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(dibenzylmethyl)-p-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol -perrin796,COc1ccccc1CNC(Cc1ccccc1)Cc1ccccc1,"InChI=1S/C23H25NO/c1-25-23-15-9-8-14-21(23)18-24-22(16-19-10-4-2-5-11-19)17-20-12-6-3-7-13-20/h2-15,22,24H,16-18H2,1H3",pKaH1,6.7,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(dibenzylmethyl)-o-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol -perrin797,O=[N+]([O-])c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1,"InChI=1S/C22H22N2O2/c25-24(26)22-13-11-20(12-14-22)17-23-21(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14,21,23H,15-17H2",pKaH1,7.7,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(dibenzylmethyl)-p-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol -perrin798,CCN(CC)Cc1ccccc1,"InChI=1S/C11H17N/c1-3-12(4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3",pKaH1,9.44,25,,C2,Uncertain,G31,,,"benzylamine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin799,COc1cccc(CN)c1OC,"InChI=1S/C9H13NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,6,10H2,1-2H3",pKaH1,9.41,25,,E3bg,Approximate,R24,,,"benzylamine, 2,3-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin800,COc1ccc(CN)cc1OC,"InChI=1S/C9H13NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6,10H2,1-2H3",pKaH1,9.39,25,,E3bg,Approximate,R24,,,"benzylamine, 3,4-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin801,CN(C)Cc1ccccc1,"InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3",pKaH1,8.91,25,,C2,Uncertain,G31,,,"benzylamine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin802,c1ccc(CNCC(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C21H21N/c1-4-10-18(11-5-1)16-22-17-21(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21-22H,16-17H2",pKaH1,7.6,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(2,2-diphenylethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol -perrin803,CN(Cc1ccccc1)CC(c1ccccc1)c1ccccc1,"InChI=1S/C22H23N/c1-23(17-19-11-5-2-6-12-19)18-22(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3",pKaH1,7.5,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-diphenylethylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol -perrin804,c1ccc(CCC(NCc2ccccc2)c2ccccc2)cc1,"InChI=1S/C22H23N/c1-4-10-19(11-5-1)16-17-22(21-14-8-3-9-15-21)23-18-20-12-6-2-7-13-20/h1-15,22-23H,16-18H2",pKaH1,6.8,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(1,3-diphenylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol -perrin805,CCNCc1ccccc1,"InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3",pKaH1,9.64,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin806,COc1cccc(CN)c1O,"InChI=1S/C8H11NO2/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,10H,5,9H2,1H3",pKaH1,8.7,25,,E3bg,Approximate,R24,,,"benzylamine, 2-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin806,COc1cccc(CN)c1O,"InChI=1S/C8H11NO2/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,10H,5,9H2,1H3",pKa1,11.06,25,,E3bg,Approximate,R24,,,"benzylamine, 2-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin807,COc1c(O)cccc1CN,"InChI=1S/C8H11NO2/c1-11-8-6(5-9)3-2-4-7(8)10/h2-4,10H,5,9H2,1H3",pKaH1,8.89,25,,E3bg,Approximate,R24,,,"benzylamine, 3-hydroxy-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin807,COc1c(O)cccc1CN,"InChI=1S/C8H11NO2/c1-11-8-6(5-9)3-2-4-7(8)10/h2-4,10H,5,9H2,1H3",pKa1,10.54,25,,E3bg,Approximate,R24,,,"benzylamine, 3-hydroxy-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin808,COc1cc(CN)ccc1O,"InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3",pKaH1,8.94,25,,E3bg,Approximate,R24,,,"benzylamine, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin808,COc1cc(CN)ccc1O,"InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3",pKa1,10.52,25,,E3bg,Approximate,R24,,,"benzylamine, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin808,COc1cc(CN)ccc1O,"InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3",pKaH1,8.94,25,,O1,Approximate,R24,,,"benzylamine, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin808,COc1cc(CN)ccc1O,"InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3",pKa1,10.46,25,,O1,Uncertain,R24,,,"benzylamine, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin809,COc1ccccc1CN,"InChI=1S/C8H11NO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,6,9H2,1H3",pKaH1,9.7,25,C=0.02,,Approximate,C9,,,"benzylamine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin810,COc1cccc(CN)c1,"InChI=1S/C8H11NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3",pKaH1,9.15,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin811,COc1ccc(CN)cc1,"InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3",pKaH1,9.47,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin812,CNCc1ccccc1,"InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3",pKaH1,9.54,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin813,Cc1ccccc1CN,"InChI=1S/C8H11N/c1-7-4-2-3-5-8(7)6-9/h2-5H,6,9H2,1H3",pKaH1,9.19,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin814,Cc1cccc(CN)c1,"InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3",pKaH1,9.33,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin815,Cc1ccc(CN)cc1,"InChI=1S/C8H11N/c1-7-2-4-8(6-9)5-3-7/h2-5H,6,9H2,1H3",pKaH1,9.36,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin816,NCc1ccc2c(c1)OCO2,"InChI=1S/C8H9NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5,9H2",pKaH1,9.37,25,,E3bg,Approximate,R24,,,"benzylamine, 3,4-methylenedioxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin817,NCc1c(F)c(F)c(F)c(F)c1F,"InChI=1S/C7H4F5N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h1,13H2",pKaH1,7.67,25,C=0.005 to 0.01,E3bg,Approximate,B68,,,"benzylamine, 2,3,4,5,6-pentafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin818,CCCNCc1ccccc1,"InChI=1S/C10H15N/c1-2-8-11-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3",pKaH1,9.58,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, N-propyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin819,NCc1ccccc1S(N)(=O)=O,"InChI=1S/C7H10N2O2S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)",pKaH1,8.53,21,"C=0.005, as hydrochloride",E3bg,Uncertain,A68,,,"benzylamine, 2-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin819,NCc1ccccc1S(N)(=O)=O,"InChI=1S/C7H10N2O2S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)",pKa1,10.11,21,"C=0.005, as hydrochloride",E3bg,Uncertain,A68,,,"benzylamine, 2-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin820,NCc1cccc(S(N)(=O)=O)c1,"InChI=1S/C7H10N2O2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)",pKaH1,8.55,21,"C=0.005, as hydrochloride",E3bg,Uncertain,A68,,,"benzylamine, 3-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin820,NCc1cccc(S(N)(=O)=O)c1,"InChI=1S/C7H10N2O2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)",pKa1,10.14,21,"C=0.005, as hydrochloride",E3bg,Uncertain,A68,,,"benzylamine, 3-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin821,NCc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)",pKaH1,8.52,21,"C=0.005, as hydrochloride",E3bg,Uncertain,A68,,,"benzylamine, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin821,NCc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)",pKa1,10.08,21,"C=0.005, as hydrochloride",E3bg,Uncertain,A68,,,"benzylamine, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin821,NCc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)",pKaH1,8.18,20,"C=0.005, as hydrochloride",E3bg,Uncertain,G26,,,"benzylamine, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin821,NCc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)",pKa1,10.23,20,"C=0.005, as hydrochloride",E3bg,Uncertain,G26,,,"benzylamine, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin822,[O-][N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1,"InChI=1S/C21H21NO/c23-22(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2",pKaH1,4.78,22,"Low, unspecified, ethanol concentration",E3bg,Uncertain,D17,,,"benzylamine-N-oxide, N,N-dibenzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,~22,unspecified ethanol -perrin823,Nc1ccccc1-c1ccccc1,"InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2",pKaH1,3.83,18,"C=0.004, extrapolation from water, ethanol mixtures",E3bg,Approximate,K18,,,"biphenyl, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin823,Nc1ccccc1-c1ccccc1,"InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2",pKaH1,3.82,22,"I=0.001, extrapolation from water, ethanol mixtures",E3ah,Approximate,H16,,,"biphenyl, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin824,Nc1cccc(-c2ccccc2)c1,"InChI=1S/C12H11N/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,13H2",pKaH1,4.25,17,"C=0.005, extrapolation from water, ethanol mixtures",E3bg,Approximate,K18,,,"biphenyl, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin825,Nc1ccc(-c2ccccc2)cc1,"InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2",pKaH1,4.35,18,"C=0.005, extrapolation from water, ethanol mixtures",E3bg,Approximate,K18,,,"biphenyl, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin825,Nc1ccc(-c2ccccc2)cc1,"InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2",pKaH1,4.22,29,"I=0.001, extrapolation from water, ethanol mixtures",E3ah,Approximate,H16,,,"biphenyl, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin826,Nc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",pKaH1,4.95,25,"I=0.3, “mixed” constants",Method not stated,Uncertain,H66,, Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin826,Nc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",pKaH2,3.85,25,"I=0.3, “mixed” constants",Method not stated,Uncertain,H66,, Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin826,Nc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",pKaH1,5.09,20,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions",E3dh,Uncertain,P55,, Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin826,Nc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",pKaH2,3.79,20,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions",E3dh,Uncertain,P55,, Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin826,Nc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",pKaH1,5.1,,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions",O3,Uncertain,C35,, Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin826,Nc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",pKaH2,3.61,,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions",O3,Uncertain,C35,, Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin826,Nc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",pKaH1,4.7,30,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions",O3,Uncertain,C35,, Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin826,Nc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",pKaH2,3.48,30,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions",O3,Uncertain,C35,, Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin826,Nc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",pKaH1,4.66,20,In 0.01M buffer solutions,O5,Approximate,A54,, Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin826,Nc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",pKaH2,3.57,20,In 0.01M buffer solutions,O5,Approximate,A54,, Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin827,Cc1cccc(N)c1-c1c(C)cccc1N,"InChI=1S/C14H16N2/c1-9-5-3-7-11(15)13(9)14-10(2)6-4-8-12(14)16/h3-8H,15-16H2,1-2H3",pKaH2,2.1,25,,O6,Uncertain,P38,,,"biphenyl, 2,2'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin827,Cc1cccc(N)c1-c1c(C)cccc1N,"InChI=1S/C14H16N2/c1-9-5-3-7-11(15)13(9)14-10(2)6-4-8-12(14)16/h3-8H,15-16H2,1-2H3",pKaH2,2.2,25,,O6,Uncertain,P38,,,"biphenyl, 2,2'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin827,Cc1cccc(N)c1-c1c(C)cccc1N,"InChI=1S/C14H16N2/c1-9-5-3-7-11(15)13(9)14-10(2)6-4-8-12(14)16/h3-8H,15-16H2,1-2H3",pKaH1,3.7,25,,E3bg,Uncertain,P38,,,"biphenyl, 2,2'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin828,Cc1ccc(N)cc1-c1cc(N)ccc1C,"InChI=1S/C14H16N2/c1-9-3-5-11(15)7-13(9)14-8-12(16)6-4-10(14)2/h3-8H,15-16H2,1-2H3",pKaH2,3.8,25,,O6,Uncertain,P38,,,"biphenyl, 3,3'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin828,Cc1ccc(N)cc1-c1cc(N)ccc1C,"InChI=1S/C14H16N2/c1-9-3-5-11(15)7-13(9)14-8-12(16)6-4-10(14)2/h3-8H,15-16H2,1-2H3",pKaH1,5,25,,E3bg,Uncertain,P38,,,"biphenyl, 3,3'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin828,Cc1ccc(N)cc1-c1cc(N)ccc1C,"InChI=1S/C14H16N2/c1-9-3-5-11(15)7-13(9)14-8-12(16)6-4-10(14)2/h3-8H,15-16H2,1-2H3",pKaH2,3.8,25,,E3bg,Uncertain,P38,,,"biphenyl, 3,3'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin829,Cc1cc(N)ccc1-c1ccc(N)cc1C,"InChI=1S/C14H16N2/c1-9-7-11(15)3-5-13(9)14-6-4-12(16)8-10(14)2/h3-8H,15-16H2,1-2H3",pKaH1,4.9,25,,E3bg,Uncertain,P38,,,"biphenyl, 4,4-diamino-2,2'-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin829,Cc1cc(N)ccc1-c1ccc(N)cc1C,"InChI=1S/C14H16N2/c1-9-7-11(15)3-5-13(9)14-6-4-12(16)8-10(14)2/h3-8H,15-16H2,1-2H3",pKaH2,3.7,25,,E3bg,Uncertain,P38,,,"biphenyl, 4,4-diamino-2,2'-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin830,Cc1cc(-c2ccc(N)c(C)c2)ccc1N,"InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3",pKaH2,3.4,25,,O6,Uncertain,P38,,,"biphenyl, 4,4'-diamino-3,3'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin830,Cc1cc(-c2ccc(N)c(C)c2)ccc1N,"InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3",pKaH2,3.5,25,,O6,Uncertain,P38,,,"biphenyl, 4,4'-diamino-3,3'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin830,Cc1cc(-c2ccc(N)c(C)c2)ccc1N,"InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3",pKaH1,4.5,25,,E3bg,Uncertain,P38,,,"biphenyl, 4,4'-diamino-3,3'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin830,Cc1cc(-c2ccc(N)c(C)c2)ccc1N,"InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3",pKaH2,3.3,25,,E3bg,Uncertain,P38,,,"biphenyl, 4,4'-diamino-3,3'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin833,CN(C)c1ccc(C(N)(O)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C17H23N3O/c1-19(2)15-9-5-13(6-10-15)17(18,21)14-7-11-16(12-8-14)20(3)4/h5-12,21H,18H2,1-4H3",pKaH1,9.78,25,"C=4x10-6, pK of carbinol",O5,Uncertain,G27,,,"diphenylcarbinol, C-amino-4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,25+2, -perrin833,CN(C)c1ccc(C(N)(O)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C17H23N3O/c1-19(2)15-9-5-13(6-10-15)17(18,21)14-7-11-16(12-8-14)20(3)4/h5-12,21H,18H2,1-4H3",pKaH1,9.84,25,Equilibrium pK,O5,Uncertain,G27,,,"diphenylcarbinol, C-amino-4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,25+2 (assumed), -perrin833,CN(C)c1ccc(C(N)(O)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C17H23N3O/c1-19(2)15-9-5-13(6-10-15)17(18,21)14-7-11-16(12-8-14)20(3)4/h5-12,21H,18H2,1-4H3",pKaH1,10.71,25,pK of imine formed by dehydration of carbinol,O5,Uncertain,G27,,,"diphenylcarbinol, C-amino-4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,25+2 (assumed), -perrin834,CN(C)c1ccc(C(O)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C17H22N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12,17,20H,1-4H3",pKaH1,5.61,25,"C=3x10-6, equilibrium pK",O5,Uncertain,G27,,,"diphenylcarbinol, 4,4'bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,25+2, -perrin835,Nc1cccc2c1Cc1ccccc1-2,"InChI=1S/C13H11N/c14-13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13/h1-7H,8,14H2",pKaH1,3.87,25,No other details,O5,Uncertain,G44,,,"fluorene, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin835,Nc1cccc2c1Cc1ccccc1-2,"InChI=1S/C13H11N/c14-13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13/h1-7H,8,14H2",pKaH1,3.67,40,No other details,O5,Uncertain,G44,,,"fluorene, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin836,Nc1ccc2c(c1)Cc1ccccc1-2,"InChI=1S/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2",pKaH1,4.64,25,No other details,O5,Uncertain,G44,,,"fluorene, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin836,Nc1ccc2c(c1)Cc1ccccc1-2,"InChI=1S/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2",pKaH1,4.42,40,No other details,O5,Uncertain,G44,,,"fluorene, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin837,Nc1ccc2c(c1)-c1ccccc1C2,"InChI=1S/C13H11N/c14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8H,7,14H2",pKaH1,4.82,25,No other details,O5,Uncertain,G44,,,"fluorene, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin837,Nc1ccc2c(c1)-c1ccccc1C2,"InChI=1S/C13H11N/c14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8H,7,14H2",pKaH1,4.57,40,No other details,O5,Uncertain,G44,,,"fluorene, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin838,Nc1cccc2c1-c1ccccc1C2,"InChI=1S/C13H11N/c14-12-7-3-5-10-8-9-4-1-2-6-11(9)13(10)12/h1-7H,8,14H2",pKaH1,3.39,25,No other details,O5,Uncertain,G44,,,"fluorene, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin838,Nc1cccc2c1-c1ccccc1C2,"InChI=1S/C13H11N/c14-12-7-3-5-10-8-9-4-1-2-6-11(9)13(10)12/h1-7H,8,14H2",pKaH1,3.52,40,No other details,O5,Uncertain,G44,,,"fluorene, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin839,Nc1ccc2c(c1O)Cc1ccccc1-2,"InChI=1S/C13H11NO/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,15H,7,14H2",pKaH1,4.82,25,No other details,O5,Uncertain,G44,,,"fluorene, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin839,Nc1ccc2c(c1O)Cc1ccccc1-2,"InChI=1S/C13H11NO/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,15H,7,14H2",pKa1,11.25,40,In 70% ethanol,E3dg,Uncertain,G44,,,"fluorene, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,70% ethanol -perrin840,Nc1ccc2c(c1)Cc1cccc(O)c1-2,"InChI=1S/C13H11NO/c14-10-4-5-11-9(7-10)6-8-2-1-3-12(15)13(8)11/h1-5,7,15H,6,14H2",pKaH1,4.73,25,No other details,O5,Uncertain,G44,,,"fluorene, 2-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin840,Nc1ccc2c(c1)Cc1cccc(O)c1-2,"InChI=1S/C13H11NO/c14-10-4-5-11-9(7-10)6-8-2-1-3-12(15)13(8)11/h1-5,7,15H,6,14H2",pKa1,11.9,40,In 70% ethanol,E3dg,Uncertain,G44,,,"fluorene, 2-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,70% ethanol -perrin841,Nc1ccc2c(c1)Cc1ccc(O)cc1-2,"InChI=1S/C13H11NO/c14-10-2-4-12-9(6-10)5-8-1-3-11(15)7-13(8)12/h1-4,6-7,15H,5,14H2",pKaH1,4.63,25,No other details,O5,Uncertain,G44,,,"fluorene, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin841,Nc1ccc2c(c1)Cc1ccc(O)cc1-2,"InChI=1S/C13H11NO/c14-10-2-4-12-9(6-10)5-8-1-3-11(15)7-13(8)12/h1-4,6-7,15H,5,14H2",pKa1,11.9,40,In 70% ethanol,E3dg,Uncertain,G44,,,"fluorene, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,70% ethanol -perrin842,Nc1ccc2c(c1)Cc1cc(O)ccc1-2,"InChI=1S/C13H11NO/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12/h1-4,6-7,15H,5,14H2",pKaH1,4.88,25,No other details,O5,Uncertain,G44,," For pKs of aminofluorenes, their acetamido- amino-, bromo-, chloro-, fluoro-, hydroxy-, iodo, methoxy-, N-methyl-, N,N-dimethyl-, and nitro-derivatives, and aminofluorenones, in 70% ethanol, see ref. G44","fluorene, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin842,Nc1ccc2c(c1)Cc1cc(O)ccc1-2,"InChI=1S/C13H11NO/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12/h1-4,6-7,15H,5,14H2",pKa1,11.8,40,In 70% ethanol,E3dg,Uncertain,G44,," For pKs of aminofluorenes, their acetamido- amino-, bromo-, chloro-, fluoro-, hydroxy-, iodo, methoxy-, N-methyl-, N,N-dimethyl-, and nitro-derivatives, and aminofluorenones, in 70% ethanol, see ref. G44","fluorene, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,70% ethanol -perrin843,Cc1cc(N=Nc2ccc3c(c2)-c2ccccc2C3)c(N)cc1N,"InChI=1S/C20H18N4/c1-12-8-20(19(22)11-18(12)21)24-23-15-7-6-14-9-13-4-2-3-5-16(13)17(14)10-15/h2-8,10-11H,9,21-22H2,1H3",pKaH1,5.5,25,,E3bg,Uncertain,R7,,,"Fluorene-2-azo-(2,4-diamino-5-methylbenzene)",['manual_no_smiles'],1,,perrin,,AH,25+1, -perrin844,Oc1ccc(N=Nc2ccc3c(c2)-c2ccccc2C3)c(O)c1,"InChI=1S/C19H14N2O2/c22-15-7-8-18(19(23)11-15)21-20-14-6-5-13-9-12-3-1-2-4-16(12)17(13)10-14/h1-8,10-11,22-23H,9H2",pKaH1,3.6,25,,E3bg,Uncertain,R7,,,"Fluorene-2-azo-(2,4-dihydroxybenzene)",['manual_no_smiles'],1,,perrin,,AH,25+1, -perrin845,Cc1cc(O)ccc1N=Nc1ccc2c(c1)-c1ccccc1C2,"InChI=1S/C20H16N2O/c1-13-10-17(23)8-9-20(13)22-21-16-7-6-15-11-14-4-2-3-5-18(14)19(15)12-16/h2-10,12,23H,11H2,1H3",pKaH1,3.7,25,,E3bg,Uncertain,R7,,,Fluorene-2-azo-(4-hydroxy-2-methylbenzene),['manual_no_smiles'],1,,perrin,,AH,25+1, -perrin846,NC1CCc2ccccc21,"InChI=1S/C9H11N/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6,10H2",pKaH1,9.21,22.5,C=0.01,E3bg,Approximate,K17,," The widely different pK values given in ref. B87 for 1-amino and N-alkyl-substituted 1-amino- indanes are probably unreliable, being based on measurements of the slight extent to which the salts are hydrolysed in solution","indan, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin847,NC1Cc2ccccc2C1,"InChI=1S/C9H11N/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4,9H,5-6,10H2",pKaH1,9.57,21.5,C=0.01,E3bg,Approximate,K17,,,"indan, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin848,Nc1ccc2c(c1)CCC2,"InChI=1S/C9H11N/c10-9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3,10H2",pKaH1,5.31,16,C=0.01,E3bg,Approximate,K19,,,"indan, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin849,NC1Cc2ccccc2C1O,"InChI=1S/C9H11NO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-9,11H,5,10H2",pKaH1,8.13,25,,C1,Uncertain,P42,,,"indan, 2-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin850,c1ccc2c(c1)CCC2NC1CCc2ccccc21,"InChI=1S/C18H19N/c1-3-7-15-13(5-1)9-11-17(15)19-18-12-10-14-6-2-4-8-16(14)18/h1-8,17-19H,9-12H2",pKaH1,6.46,25,"C=0.01, hydrolysis of hydrochloride","E3a, quinh.",Very uncertain,B87,,,"indan, indanylamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin855,O=[N+]([O-])c1cccc(NC2CCc3ccccc32)c1,"InChI=1S/C15H14N2O2/c18-17(19)13-6-3-5-12(10-13)16-15-9-8-11-4-1-2-7-14(11)15/h1-7,10,15-16H,8-9H2",pKaH1,-0.46,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.",Very uncertain,B87,,,"indan, 1-(m-nitrophenylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin856,O=[N+]([O-])c1ccc(NC2CCc3ccccc32)cc1,"InChI=1S/C15H14N2O2/c18-17(19)13-8-6-12(7-9-13)16-15-10-5-11-3-1-2-4-14(11)15/h1-4,6-9,15-16H,5,10H2",pKaH1,-1.13,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.",Very uncertain,B87,,,"indan, 1-(p-nitrophenylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin857,c1ccc(NC2CCc3ccccc32)cc1,"InChI=1S/C15H15N/c1-2-7-13(8-3-1)16-15-11-10-12-6-4-5-9-14(12)15/h1-9,15-16H,10-11H2",pKaH1,1.8,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.",Uncertain,B87,,,"indan, 1-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin858,Cc1ccccc1NC1CCc2ccccc21,"InChI=1S/C16H17N/c1-12-6-2-5-9-15(12)17-16-11-10-13-7-3-4-8-14(13)16/h2-9,16-17H,10-11H2,1H3",pKaH1,0.83,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.",Uncertain,B87,,,"indan, 1-(o-tolylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin859,Cc1cccc(NC2CCc3ccccc32)c1,"InChI=1S/C16H17N/c1-12-5-4-7-14(11-12)17-16-10-9-13-6-2-3-8-15(13)16/h2-8,11,16-17H,9-10H2,1H3",pKaH1,2.49,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.",Uncertain,B87,,,"indan, 1-(m-tolylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin860,Cc1ccc(NC2CCc3ccccc32)cc1,"InChI=1S/C16H17N/c1-12-6-9-14(10-7-12)17-16-11-8-13-4-2-3-5-15(13)16/h2-7,9-10,16-17H,8,11H2,1H3",pKaH1,1.8,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.",Uncertain,B87,,,"indan, 1-(p-tolylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin863,Nc1cccc2ccccc12,"InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2",pKaH1,3.96,22,I=0.005,E3ah,Approximate,H16,, Other measurement: B59,"naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin863,Nc1cccc2ccccc12,"InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2",pKaH1,3.92,25,"C~0.0008, I=0.02",O5,Approximate,B143,, Other measurement: B59,"naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin864,Nc1ccc2ccccc2c1,"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",pKaH1,4.14,23,I=0.005,E3ah,Approximate,H16,,,"naphthalene, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin864,Nc1ccc2ccccc2c1,"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",pKaH1,4.16,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin864,Nc1ccc2ccccc2c1,"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",pKaH1,4.15,25,No details,,Uncertain,G44,,,"naphthalene, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin865,Nc1cc(Br)cc2ccccc12,"InChI=1S/C10H8BrN/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6H,12H2",pKaH1,2.67,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin866,Nc1ccc(Br)c2ccccc12,"InChI=1S/C10H8BrN/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,12H2",pKaH1,3.21,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin867,Nc1cc(Br)c2ccccc2c1,"InChI=1S/C10H8BrN/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6H,12H2",pKaH1,3.4,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin868,Nc1cc(Cl)cc2ccccc12,"InChI=1S/C10H8ClN/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6H,12H2",pKaH1,2.69,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin869,Nc1cccc2c(Cl)cccc12,"InChI=1S/C10H8ClN/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1-6H,12H2",pKaH1,3.34,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin870,Nc1cccc2cc(Cl)ccc12,"InChI=1S/C10H8ClN/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6H,12H2",pKaH1,3.48,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin871,Nc1cccc2ccc(Cl)cc12,"InChI=1S/C10H8ClN/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h1-6H,12H2",pKaH1,3.48,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin872,Nc1cc(Cl)c2ccccc2c1,"InChI=1S/C10H8ClN/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6H,12H2",pKaH1,3.38,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin873,Nc1ccc2ccc(Cl)cc2c1,"InChI=1S/C10H8ClN/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6H,12H2",pKaH1,3.71,23,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin874,N#Cc1cc(N)c2ccccc2c1,"InChI=1S/C11H8N2/c12-7-8-5-9-3-1-2-4-10(9)11(13)6-8/h1-6H,13H2",pKaH1,2.26,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin875,N#Cc1cc(N)cc2ccccc12,"InChI=1S/C11H8N2/c12-7-9-6-10(13)5-8-3-1-2-4-11(8)9/h1-6H,13H2",pKaH1,2.66,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin876,Nc1cc(O)c(O)c2ccccc12,"InChI=1S/C10H9NO2/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12-13H,11H2",pKaH1,4.41,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 1-amino-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin876,Nc1cc(O)c(O)c2ccccc12,"InChI=1S/C10H9NO2/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12-13H,11H2",pKa1,9.32,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 1-amino-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin877,Nc1cc(O)c2ccccc2c1O,"InChI=1S/C10H9NO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5,12-13H,11H2",pKaH1,4.04,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 2-amino-1,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin877,Nc1cc(O)c2ccccc2c1O,"InChI=1S/C10H9NO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5,12-13H,11H2",pKa1,9.57,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 2-amino-1,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin877,Nc1cc(O)c2ccccc2c1O,"InChI=1S/C10H9NO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5,12-13H,11H2",pKa2,11.27,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 2-amino-1,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin878,Nc1cc(O)cc2ccccc12,"InChI=1S/C10H9NO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H,11H2",pKaH1,3.3,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin879,Nc1cccc2c(O)cccc12,"InChI=1S/C10H9NO/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1-6,12H,11H2",pKaH1,3.96,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin880,Nc1cccc2cc(O)ccc12,"InChI=1S/C10H9NO/c11-10-3-1-2-7-6-8(12)4-5-9(7)10/h1-6,12H,11H2",pKaH1,3.97,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin881,Nc1cccc2ccc(O)cc12,"InChI=1S/C10H9NO/c11-10-3-1-2-7-4-5-8(12)6-9(7)10/h1-6,12H,11H2",pKaH1,4.2,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin882,Nc1ccc2c(O)cccc2c1,"InChI=1S/C10H9NO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,12H,11H2",pKaH1,4.07,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin883,Nc1ccc2ccc(O)cc2c1,"InChI=1S/C10H9NO/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6,12H,11H2",pKaH1,4.25,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin884,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,"InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)",pKaH1,3.627,20,C=0.001,E3bg,Approximate,P22,,,"naphthalene, 1-amino-8-hydroxy-3,6-disulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin884,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,"InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)",pKa1,8.827,20,C=0.001,E3bg,Approximate,P22,,,"naphthalene, 1-amino-8-hydroxy-3,6-disulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin885,Nc1cc(I)cc2ccccc12,"InChI=1S/C10H8IN/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6H,12H2",pKaH1,2.82,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin886,Nc1cc(I)c2ccccc2c1,"InChI=1S/C10H8IN/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6H,12H2",pKaH1,3.41,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin887,COc1cc(N)c2ccccc2c1,"InChI=1S/C11H11NO/c1-13-9-6-8-4-2-3-5-10(8)11(12)7-9/h2-7H,12H2,1H3",pKaH1,3.26,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin888,COc1ccc2c(N)cccc2c1,"InChI=1S/C11H11NO/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h2-7H,12H2,1H3",pKaH1,3.9,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin889,COc1ccc2cccc(N)c2c1,"InChI=1S/C11H11NO/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9/h2-7H,12H2,1H3",pKaH1,4.07,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin890,COc1cc(N)cc2ccccc12,"InChI=1S/C11H11NO/c1-13-11-7-9(12)6-8-4-2-3-5-10(8)11/h2-7H,12H2,1H3",pKaH1,4.05,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin891,COc1ccc2cc(N)ccc2c1,"InChI=1S/C11H11NO/c1-13-11-5-3-8-6-10(12)4-2-9(8)7-11/h2-7H,12H2,1H3",pKaH1,4.64,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin892,COc1ccc2ccc(N)cc2c1,"InChI=1S/C11H11NO/c1-13-11-5-3-8-2-4-10(12)6-9(8)7-11/h2-7H,12H2,1H3",pKaH1,4.19,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin893,COC(=O)c1cc(N)c2ccccc2c1,"InChI=1S/C12H11NO2/c1-15-12(14)9-6-8-4-2-3-5-10(8)11(13)7-9/h2-7H,13H2,1H3",pKaH1,3.12,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin894,COC(=O)c1cc(N)cc2ccccc12,"InChI=1S/C12H11NO2/c1-15-12(14)11-7-9(13)6-8-4-2-3-5-10(8)11/h2-7H,13H2,1H3",pKaH1,3.38,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin895,Cc1cc(N)c2ccccc2c1,"InChI=1S/C11H11N/c1-8-6-9-4-2-3-5-10(9)11(12)7-8/h2-7H,12H2,1H3",pKaH1,3.96,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin896,Nc1c([N+](=O)[O-])ccc2ccccc12,"InChI=1S/C10H8N2O2/c11-10-8-4-2-1-3-7(8)5-6-9(10)12(13)14/h1-6H,11H2",pKaH1,-1.74,25,C=0.0008,O6,Approximate,B143,,,"naphthalene, 1-amino-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin897,Nc1cc([N+](=O)[O-])cc2ccccc12,"InChI=1S/C10H8N2O2/c11-10-6-8(12(13)14)5-7-3-1-2-4-9(7)10/h1-6H,11H2",pKaH1,2.07,25,"C~8x10-4, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin898,Nc1ccc([N+](=O)[O-])c2ccccc12,"InChI=1S/C10H8N2O2/c11-9-5-6-10(12(13)14)8-4-2-1-3-7(8)9/h1-6H,11H2",pKaH1,0.54,20,C~4x10-4,O6,Uncertain,B140,,,"naphthalene, 1-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin899,Nc1cccc2c([N+](=O)[O-])cccc12,"InChI=1S/C10H8N2O2/c11-9-5-1-4-8-7(9)3-2-6-10(8)12(13)14/h1-6H,11H2",pKaH1,2.73,25,"C~8x10-4, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin900,Nc1cccc2cc([N+](=O)[O-])ccc12,"InChI=1S/C10H8N2O2/c11-10-3-1-2-7-6-8(12(13)14)4-5-9(7)10/h1-6H,11H2",pKaH1,2.89,25,"C~8x10-4, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin901,Nc1cccc2ccc([N+](=O)[O-])cc12,"InChI=1S/C10H8N2O2/c11-10-3-1-2-7-4-5-8(12(13)14)6-9(7)10/h1-6H,11H2",pKaH1,2.55,25,"C~8x10-4, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin902,Nc1cccc2cccc([N+](=O)[O-])c12,"InChI=1S/C10H8N2O2/c11-8-5-1-3-7-4-2-6-9(10(7)8)12(13)14/h1-6H,11H2",pKaH1,2.79,23,C=5x10-4,O5,Uncertain,B140,,,"naphthalene, 1-amino-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin903,Nc1ccc2ccccc2c1[N+](=O)[O-],"InChI=1S/C10H8N2O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12(13)14/h1-6H,11H2",pKaH1,-0.85,25,C~0.0008,O6,Approximate,B143,,,"naphthalene, 2-amino-1-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin904,Nc1cc2ccccc2cc1[N+](=O)[O-],"InChI=1S/C10H8N2O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12(13)14/h1-6H,11H2",pKaH1,1.48,25,C~0.0008,O5,Approximate,B143,,,"naphthalene, 2-amino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin905,Nc1cc([N+](=O)[O-])c2ccccc2c1,"InChI=1S/C10H8N2O2/c11-8-5-7-3-1-2-4-9(7)10(6-8)12(13)14/h1-6H,11H2",pKaH1,2.43,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin906,Nc1ccc2c([N+](=O)[O-])cccc2c1,"InChI=1S/C10H8N2O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12(13)14/h1-6H,11H2",pKaH1,3.01,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin907,Nc1ccc2cc([N+](=O)[O-])ccc2c1,"InChI=1S/C10H8N2O2/c11-9-3-1-8-6-10(12(13)14)4-2-7(8)5-9/h1-6H,11H2",pKaH1,2.62,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin908,Nc1ccc2ccc([N+](=O)[O-])cc2c1,"InChI=1S/C10H8N2O2/c11-9-3-1-7-2-4-10(12(13)14)6-8(7)5-9/h1-6H,11H2",pKaH1,3.1,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin909,Nc1ccc2cccc([N+](=O)[O-])c2c1,"InChI=1S/C10H8N2O2/c11-8-5-4-7-2-1-3-10(12(13)14)9(7)6-8/h1-6H,11H2",pKaH1,2.73,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin910,NC1CCCc2ccccc21,"InChI=1S/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,11H2",pKaH1,9.63,20,C=0.008,E3bg,Approximate,K19,,,"naphthalene, 1-amino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin911,NC1CCc2ccccc2C1,"InChI=1S/C10H13N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7,11H2",pKaH1,9.93,17,C=0.01,E3bg,Approximate,K19,,,"naphthalene, 2-amino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin912,Nc1cccc2c1CCCC2,"InChI=1S/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6,11H2",pKaH1,4.47,16,"C=0.01, extrapolation from water, ethanol mixtures",E3bg,Approximate,K19,,,"naphthalene, 5-amino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin913,Nc1ccc2c(c1)CCCC2,"InChI=1S/C10H13N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4,11H2",pKaH1,5.17,17,"C=0.01, extrapolation from water, ethanol mixtures",E3bg,Approximate,K18,,,"naphthalene, 6-amino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin914,CCCCN(C)C1CCc2ccccc2C1,"InChI=1S/C15H23N/c1-3-4-11-16(2)15-10-9-13-7-5-6-8-14(13)12-15/h5-8,15H,3-4,9-12H2,1-2H3",pKaH1,9.71,20,C=5x10-4,E3bg,Uncertain,B115,,,"naphthalene, 2-(N-butyl-N-methyl)amino-1,2,3,4-tetrahydro-",['manual_no_smiles'],1,,perrin,,AH,, -perrin915,Nc1ccc(N)c2ccccc12,"InChI=1S/C10H10N2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,11-12H2",pKaH1,5.87,25,"I=0.3, ""mixed"" constant",Method not stated,Uncertain,H66,,,"naphthalene, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin915,Nc1ccc(N)c2ccccc12,"InChI=1S/C10H10N2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,11-12H2",pKaH2,2.78,25,"I=0.3, ""mixed"" constant",Method not stated,Uncertain,H66,,,"naphthalene, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin916,Nc1cccc2c(N)cccc12,"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",pKaH2,4.21,25,Includes statistical correction of log 2; calculated from ref. K67,,Uncertain,B143,," For pKs of 1.5-, 1.8-, 2.3-, and 2.6-diamino-naphthalenes in 50% methanol, see ref. K67","naphthalene, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin917,Nc1ccc2ccc(N)cc2c1,"InChI=1S/C10H10N2/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6H,11-12H2",pKaH2,4.66,18,Includes statistical correction of log 2; calculated from ref. K67,,Uncertain,B143,,,"naphthalene, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin918,Nc1cc(N)c2ccccc2c1O,"InChI=1S/C10H10N2O/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,13H,11-12H2",pKaH2,3.14,25,"Solutious 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 1,3-diamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin918,Nc1cc(N)c2ccccc2c1O,"InChI=1S/C10H10N2O/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,13H,11-12H2",pKaH1,4.7,25,"Solutious 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 1,3-diamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin918,Nc1cc(N)c2ccccc2c1O,"InChI=1S/C10H10N2O/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,13H,11-12H2",pKa1,10.18,25,"Solutious 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 1,3-diamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin919,CN(C)c1cccc2ccccc12,"InChI=1S/C12H13N/c1-13(2)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,1-2H3",pKaH1,4.83,28,"I=0.0005, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,,,"naphthalene, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin920,CN(C)c1ccc2ccccc2c1,"InChI=1S/C12H13N/c1-13(2)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3",pKaH1,4.566,25,"(m) I=0.03 to 0.05 -Method includes activity corrections",O5,Reliable,F14,,,"naphthalene, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin921,CN(C)C1CCc2ccccc2C1,"InChI=1S/C12H17N/c1-13(2)12-8-7-10-5-3-4-6-11(10)9-12/h3-6,12H,7-9H2,1-2H3",pKaH1,9.5,20,C=0.005,E3bg,Approximate,B115,,,"naphthalene, 2-dimethylamino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin922,CCNc1cccc2ccccc12,"InChI=1S/C12H13N/c1-2-13-12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13H,2H2,1H3",pKaH1,4.19,29,"I=0.001, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,,,"naphthalene, 1-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin923,CNc1cccc2ccccc12,"InChI=1S/C11H11N/c1-12-11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,1H3",pKaH1,3.67,27,I=0.01,E3ah,Approximate,H16,,,"naphthalene, 1-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin924,CCCN(C)C1CCc2ccccc2C1,"InChI=1S/C14H21N/c1-3-10-15(2)14-9-8-12-6-4-5-7-13(12)11-14/h4-7,14H,3,8-11H2,1-2H3",pKaH1,9.83,20,C=0.001,E3bg,Approximate,B115,,,"naphthalene, 1,2,3,4-tetrahydro-2-(N-methyl-N-propyl)amino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin930,Nc1ccc(C=Cc2ccc(N)cc2)cc1,"InChI=1S/C14H14N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10H,15-16H2",pKaH1,5.2,25,"I=0.3, “mixed” constants",Method not stated,Uncertain,H66,,,"stilbene, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin930,Nc1ccc(C=Cc2ccc(N)cc2)cc1,"InChI=1S/C14H14N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10H,15-16H2",pKaH2,3.9,25,"I=0.3, “mixed” constants",Method not stated,Uncertain,H66,,,"stilbene, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin931,Cc1ccccc1C=Cc1ccc(N(C)C)cc1,"InChI=1S/C17H19N/c1-14-6-4-5-7-16(14)11-8-15-9-12-17(13-10-15)18(2)3/h4-13H,1-3H3",pKaH1,4.67,20,I=0.05,O5,Approximate,B38,,,"stilbene, 4-dimethylamino-2'-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+1, -perrin933,CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3",pKaH1,6.84,23.5,"C=5x10-7 to 5x10-6, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"triphenylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin933,CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3",pKaH1,6.9,25,"C=3x10-8, took several days to come to equilibrium",O5,Uncertain,G27,,,"triphenylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,25+2, -perrin933,CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3",pKaH(C+),6.8,,"For carbonium (C+) formation from carbinol (C), ""mixed"" constant1 2",O5,Uncertain,A70,,,"triphenylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin933,CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3",pKaH(A+),5.1,,"For amino monocation (A+) formation from C, ""mixed"" constant",O5,Uncertain,A70,,,"triphenylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin933,CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3",pKaH(A+A+),4.05,,"Formation of A+A+ from A+, ""mixed"" constant",O5,Uncertain,A70,,,"triphenylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin933,CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3",pKaH(C+A+),2.85,,"Formation of C+A+ from A+, ""mixed"" constant",O5,Uncertain,A70,,,"triphenylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin933,CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3",pKaH(C+A+),1.15,,Formation of C+A+ from C+,O6,Uncertain,A70,,,"triphenylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin933,CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3",pKaH(C+A+A+),-1.13,,Formation of C+A+A+ from C+A+,O6,Uncertain,A70,,,"triphenylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin933,CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3",pKaH(C+A+A+),-2.39,,"Formation of C+A+A+ from A+A+, using J0 function",O6,Uncertain,A70,,,"triphenylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin933,CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3",pKaH1,7.07,,"Formation of C+A+A+ from A+A+, using J0 function",,,G17,,,"triphenylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin934,Nc1ccc(C(O)(c2ccccc2)c2ccc(N)cc2)cc1,"InChI=1S/C19H18N2O/c20-17-10-6-15(7-11-17)19(22,14-4-2-1-3-5-14)16-8-12-18(21)13-9-16/h1-13,22H,20-21H2",pKaH1,5.38,25,"C=4x10-5, reached equilibrium slowly (over several days)",O5,Uncertain,G27,,,"triphenylcarbinol, 4,4'-diamino-",['manual_no_smiles'],1,,perrin,,AH,25+2, -perrin935,Nc1ccc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)cc1,"InChI=1S/C19H19N3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H,20-22H2",pKaH1,7.57,,"C=3x10-6, took several hours to come to equilibrium",O5,Uncertain,G27,,,"triphenylcarbinol, 4,4',4""-triamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin935,Nc1ccc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)cc1,"InChI=1S/C19H19N3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H,20-22H2",pKa1,13,,"C=3x10-6, took several hours to come to equilibrium",O5,Uncertain,G27,,,"triphenylcarbinol, 4,4',4""-triamino-",['manual_no_smiles'],1,,perrin,,A,, -perrin936,CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C21H21NO/c1-22(2)20-15-13-19(14-16-20)21(23,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,23H,1-2H3",pKaH1,4.75,25,"C=4x10-5, reached equilibrium slowly",O5,Uncertain,G27,,,"triphenylcarbinol, 4-dimethylamino-",['manual_no_smiles'],1,,perrin,,AH,25+2, -perrin937,CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc(N(CC)CC)cc2)cc1,"InChI=1S/C27H34N2O/c1-5-28(6-2)25-18-14-23(15-19-25)27(30,22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21,30H,5-8H2,1-4H3",pKaH1,7.9,25,"C=2x10-6, took several hours to come to equilibrium",O5,Uncertain,G27,,,"triphenylcarbinol, 4,4'-bisdiethylamino-",['manual_no_smiles'],1,,perrin,,AH,25+2, -perrin938,CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C25H31N3O/c1-26(2)22-13-7-19(8-14-22)25(29,20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,29H,1-6H3",pKaH1,9.36,25,"C=2x10-6, took several days to come to equilibrium",O5,Uncertain,G27,,,"triphenylcarbinol, 4,4',4"" trisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,25+2, -perrin939,CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2cccc(Br)c2)cc1,"InChI=1S/C23H25BrN2O/c1-25(2)21-12-8-17(9-13-21)23(27,19-6-5-7-20(24)16-19)18-10-14-22(15-11-18)26(3)4/h5-16,27H,1-4H3",pKaH1,6.23,23.5,"C=5x10-7, to 5x10-6, Mcllvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"triphenylcarbinol, 4,4'-bisdimethylamino-3""-bromo-",['manual_no_smiles'],1,,perrin,,AH,, -perrin941,CN1CCCCC(=O)C(O)CCCC1,"InChI=1S/C11H21NO2/c1-12-8-4-2-6-10(13)11(14)7-3-5-9-12/h10,13H,2-9H2,1H3",pKaH1,9.1,,No details,E,Uncertain,L19,,,"azacycloundecane, 1-methyl-6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin942,C1CCCNCC1,"InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2",pKaH1,11.07,25,C=0.01,E3dg,Approximate,H4,,,"azepine, hexahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin944,C1CNC1,"InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2",pKaH1,11.29,25,C=0.001 to 0.01,E3bg,Approximate,S39,,,Azetidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin944,C1CNC1,"InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2",pKaH1,11.04,35,C=0.001 to 0.01,E3bg,Approximate,S39,,,Azetidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin945,CN1CCC1,"InChI=1S/C4H9N/c1-5-3-2-4-5/h2-4H2,1H3",pKaH1,10.4,25,C=0.001 to 0.01,E3bg,Approximate,S39,,,"azetidine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin946,C1CN1,"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2",pKaH1,8.01,25,"I=0.1, ""mixed"" constant",E3ag,Approximate,O5,,,Aziridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin946,C1CN1,"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2",pKaH1,8.04,25,C=0.001 to 0.01,E3bg,Approximate,S39,,,Aziridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin946,C1CN1,"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2",pKaH1,7.79,35,"pKa = 2438/T-0.274, 15-30 deg. C, C=0.01, T in K",E3dg,Approximate,J1,,,Aziridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin946,C1CN1,"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2",pKaH1,7.98,22,C=0.002,E3bg,Approximate,B148,,,Aziridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin946,C1CN1,"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2",pKaH1,7.9,25,C=0.01,E3bg,Approximate,B10,,,Aziridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin946,C1CN1,"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2",pKaH1,7.88,,C=0.01,E3bg,Uncertain,S42,,,Aziridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin947,CCCCN1CC1,"InChI=1S/C6H13N/c1-2-3-4-7-5-6-7/h2-6H2,1H3",pKaH1,7.86,25,C=0.01,E3bg,Approximate,B10,,,"aziridine, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin948,CCC1CN1CC,"InChI=1S/C6H13N/c1-3-6-5-7(6)4-2/h6H,3-5H2,1-2H3",pKaH1,8.18,24.5,C=0.002,E3bg,Approximate,B148,,,"aziridine, N,2-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24.5+0.5, -perrin949,CC1(C)CN1,"InChI=1S/C4H9N/c1-4(2)3-5-4/h5H,3H2,1-2H3",pKaH1,8.64,25,"I=0.1, ""mixed"" constant",E3ag,Approximate,O5,,,"aziridine, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin949,CC1(C)CN1,"InChI=1S/C4H9N/c1-4(2)3-5-4/h5H,3H2,1-2H3",pKaH1,8.61,23,C=0.002,E3bg,Approximate,B148,,,"aziridine, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin950,C[C@@H]1N[C@@H]1C,"InChI=1S/C4H9N/c1-3-4(2)5-3/h3-5H,1-2H3/t3-,4+",pKaH1,8.72,23,C=0.002,E3bg,Approximate,B148,,,"aziridine, cis-2,3-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin951,C[C@@H]1N[C@H]1C,"InChI=1S/C4H9N/c1-3-4(2)5-3/h3-5H,1-2H3/t3-,4-/m0/s1",pKaH1,8.69,24,C=0.002,E3bg,Approximate,B148,,,"aziridine, trans-2,3-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin952,CCN1CC1,"InChI=1S/C4H9N/c1-2-5-3-4-5/h2-4H2,1H3",pKaH1,7.93,24,C=0.002,E3bg,Approximate,B148,,,"aziridine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin953,CCC1CN1,"InChI=1S/C4H9N/c1-2-4-3-5-4/h4-5H,2-3H2,1H3",pKaH1,8.31,25,"I=0.1, ""mixed"" constant",E3ag,Approximate,O5,,,"aziridine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin953,CCC1CN1,"InChI=1S/C4H9N/c1-2-4-3-5-4/h4-5H,2-3H2,1H3",pKaH1,8.29,25,C=0.002,E3bg,Approximate,B148,,,"aziridine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin954,CCN1[C@H](C)[C@@H]1C,"InChI=1S/C6H13N/c1-4-7-5(2)6(7)3/h5-6H,4H2,1-3H3/t5-,6+,7?",pKaH1,8.56,24.5,C=0.002,E3bg,Approximate,B148,,,"aziridine, N-ethyl-cis-2,3-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,24.5+0.5, -perrin955,CCN1[C@@H](C)[C@@H]1C,"InChI=1S/C6H13N/c1-4-7-5(2)6(7)3/h5-6H,4H2,1-3H3/t5-,6-/m0/s1",pKaH1,9.47,23,C=0.002,E3bg,Approximate,B148,,,"aziridine, N-ethyl-trans-2,3-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin956,CN1CC1,"InChI=1S/C3H7N/c1-4-2-3-4/h2-3H2,1H3",pKaH1,7.86,25,I=0.001 to 0.01,E3bg,Approximate,S39,,,"aziridine, N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin958,CN1CCCC(=O)CCC1,"InChI=1S/C8H15NO/c1-9-6-2-4-8(10)5-3-7-9/h2-7H2,1H3",pKaH1,8.75,,No details,E,Uncertain,L22,,,"azocine, octahydro-1-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin959,CC(C)(C)N1CCCC(=O)C(O)CCC1,"InChI=1S/C12H23NO2/c1-12(2,3)13-8-4-6-10(14)11(15)7-5-9-13/h10,14H,4-9H2,1-3H3",pKaH1,7.6,,No details,E,Uncertain,L22,,,"azonine, 1-t-butyl-octahydro-5-hydroxy-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin960,CCN1CCCC(=O)C(O)CCC1,"InChI=1S/C10H19NO2/c1-2-11-7-3-5-9(12)10(13)6-4-8-11/h9,12H,2-8H2,1H3",pKaH1,9.2,,No details,E,Uncertain,L22,,,"azonine, 1-ethyl-octahydro-5-hydroxy-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin961,CC(C)N1CCCC(=O)C(O)CCC1,"InChI=1S/C11H21NO2/c1-9(2)12-7-3-5-10(13)11(14)6-4-8-12/h9-10,13H,3-8H2,1-2H3",pKaH1,8.1,,No details,E,Uncertain,L22,,,"azonine, octahydro-5-hydroxyl-1-isopropyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin962,CN1CCCC(=O)C(O)CCC1,"InChI=1S/C9H17NO2/c1-10-6-2-4-8(11)9(12)5-3-7-10/h8,11H,2-7H2,1H3",pKaH1,9.2,,No details,E,Uncertain,L19,,,"azonine, octahydro-5-hydroxyl-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin964,NCCNCc1ccco1,"InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2",pKaH1,9.72,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Approximate,H58,,,"furan, 2-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin964,NCCNCc1ccco1,"InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2",pKaH2,6.2,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Approximate,H58,,,"furan, 2-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin964,NCCNCc1ccco1,"InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2",pKaH1,9.87,20,"C=0.01, I=1",E3bg,Approximate,H58,,,"furan, 2-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin964,NCCNCc1ccco1,"InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2",pKaH2,6.54,20,"C=0.01, I=1",E3bg,Approximate,H58,,,"furan, 2-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin965,NCCNCc1ccoc1,"InChI=1S/C7H12N2O/c8-2-3-9-5-7-1-4-10-6-7/h1,4,6,9H,2-3,5,8H2",pKaH1,9.86,20,"C=0.01, I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,H59,,,"furan, 3-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin965,NCCNCc1ccoc1,"InChI=1S/C7H12N2O/c8-2-3-9-5-7-1-4-10-6-7/h1,4,6,9H,2-3,5,8H2",pKaH2,6.7,20,"C=0.01, I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,H59,,,"furan, 3-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin966,NCc1ccco1,"InChI=1S/C5H7NO/c6-4-5-2-1-3-7-5/h1-3H,4,6H2",pKaH1,8.89,30,"I=1, ""mixed"" constant",E3bg,Uncertain,G35,,,"furan, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,30?, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.963,0,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.786,5,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.613,10,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.443,15,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.28,20,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.123,25,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,10.974,30,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,10.818,35,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,10.67,40,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,10.526,45,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,10.384,50,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,10.98,30,C=0.05,E3bg,Approximate,H8,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,10.19,59.6,C=0.05,E3bg,Approximate,H8,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.11,25,C=0.05,E3bg,Approximate,H57,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.07,24.5,C=0.02,E3dg,Approximate,A6,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.11,25,I=0.03,E3d,Approximate,G7,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.22,25,C=0.001 to 0.01,E3bg,Approximate,S39,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,10.92,35,C=0.001 to 0.01,E3bg,Approximate,S39,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.38,15,"C=0.02, I=0.10 to 0.15","E2b, R4",Approximate,W46,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.06,25,"C=0.02, I=0.10 to 0.15","E2b, R4",Approximate,W46,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,10.76,35,"C=0.02, I=0.10 to 0.15","E2b, R4",Approximate,W46,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.93,0,I not given,E3dg,Uncertain,P10,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.2,20,No details,E3d,Uncertain,H6,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin968,CC(=O)C(CN1CCCCC1)c1ccccc1,"InChI=1S/C15H21NO/c1-13(17)15(14-8-4-2-5-9-14)12-16-10-6-3-7-11-16/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3",pKaH1,8.8,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperidine, N-(2-acetyl-2-phenyl)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin969,C=CCN1CCCCC1,"InChI=1S/C8H15N/c1-2-6-9-7-4-3-5-8-9/h2H,1,3-8H2",pKaH1,9.63,27,C=0.02,E3dg,Approximate,A6,,,"piperidine, 1-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin969,C=CCN1CCCCC1,"InChI=1S/C8H15N/c1-2-6-9-7-4-3-5-8-9/h2H,1,3-8H2",pKaH1,9.65,25,C=0.01,E3dg,Approximate,H4,,,"piperidine, 1-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin970,NCCN1CCCCC1,InChI=1S/C7H16N2/c8-4-7-9-5-2-1-3-6-9/h1-8H2,pKaH1,9.89,30,See ref. G28,E3bg,Approximate,R12,,,"piperidine, 1-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin970,NCCN1CCCCC1,InChI=1S/C7H16N2/c8-4-7-9-5-2-1-3-6-9/h1-8H2,pKaH2,6.38,30,See ref. G28,E3bg,Approximate,R12,,,"piperidine, 1-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin970,NCCN1CCCCC1,InChI=1S/C7H16N2/c8-4-7-9-5-2-1-3-6-9/h1-8H2,pKaH1,9.46,40,See ref. G28,E3bg,Approximate,R12,,,"piperidine, 1-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin970,NCCN1CCCCC1,InChI=1S/C7H16N2/c8-4-7-9-5-2-1-3-6-9/h1-8H2,pKaH2,6.17,40,See ref. G28,E3bg,Approximate,R12,,,"piperidine, 1-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin971,CC1CCCCN1CCCOCc1ccccc1,"InChI=1S/C16H25NO/c1-15-8-5-6-11-17(15)12-7-13-18-14-16-9-3-2-4-10-16/h2-4,9-10,15H,5-8,11-14H2,1H3",pKaH1,9.58,25,C=0.001,E3dg,Uncertain,K58,,,"piperidine, 1-(3-benzoxypropyl)-2-methyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin972,CC1CC(OCc2ccccc2)CC(C)(C)N1,"InChI=1S/C15H23NO/c1-12-9-14(10-15(2,3)16-12)17-11-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3",pKaH1,9.54,25,C=0.002,E3dg,Uncertain,K58,,,"piperidine, 4-benzoxy-2,2,6-trimethyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin973,O=C(Cc1ccccc1)C(CN1CCCCC1)c1ccccc1,"InChI=1S/C21H25NO/c23-21(16-18-10-4-1-5-11-18)20(19-12-6-2-7-13-19)17-22-14-8-3-9-15-22/h1-2,4-7,10-13,20H,3,8-9,14-17H2",pKaH1,9.03,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperidine, N-(2-benzylcarbonyl-2-phenyl)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin974,CCCCN1CCCCC1,"InChI=1S/C9H19N/c1-2-3-7-10-8-5-4-6-9-10/h2-9H2,1H3",pKaH1,10.47,23,I=0.01,E3ah,Approximate,H16,,,"piperidine, 1-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin974,CCCCN1CCCCC1,"InChI=1S/C9H19N/c1-2-3-7-10-8-5-4-6-9-10/h2-9H2,1H3",pKaH1,10.43,26,C=0.02,E3dg,Approximate,A6,,,"piperidine, 1-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin975,CCCCN1CCCCC1C,"InChI=1S/C10H21N/c1-3-4-8-11-9-6-5-7-10(11)2/h10H,3-9H2,1-2H3",pKaH1,10.7,26,I=0.002,E3ah,Approximate,H16,,,"piperidine, 1-n-butyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin976,N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C21H24N2/c22-18-21(19-10-4-1-5-11-19,20-12-6-2-7-13-20)14-17-23-15-8-3-9-16-23/h1-2,4-7,10-13H,3,8-9,14-17H2",pKaH1,8.02,25,I=0.013,E3bg,Approximate,B41,,,"piperidine, 1-(3-cyano-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin977,N#CCN1CCCCC1,"InChI=1S/C7H12N2/c8-4-7-9-5-2-1-3-6-9/h1-3,5-7H2",pKaH1,4.55,25,C=0.01,E3bg,Approximate,S75,,,"piperidine, 1-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin977,N#CCN1CCCCC1,"InChI=1S/C7H12N2/c8-4-7-9-5-2-1-3-6-9/h1-3,5-7H2",pKaH1,4.5,,No details given,,Uncertain,M26,,,"piperidine, 1-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin978,CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1,"InChI=1S/C22H26N2/c1-19(24-15-9-4-10-16-24)17-22(18-23,20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-3,5-8,11-14,19H,4,9-10,15-17H2,1H3",pKaH1,7.68,25,I=0.013,E3bg,Approximate,B41,,,"piperidine, 1-(3-cyano-1-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin978,CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1,"InChI=1S/C22H26N2/c1-19(24-15-9-4-10-16-24)17-22(18-23,20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-3,5-8,11-14,19H,4,9-10,15-17H2,1H3",pKaH1,8.93,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperidine, 1-(3-cyano-1-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin979,CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1,"InChI=1S/C22H26N2/c1-19(17-24-15-9-4-10-16-24)22(18-23,20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-3,5-8,11-14,19H,4,9-10,15-17H2,1H3",pKaH1,7.49,25,I=0.013,E3bg,Approximate,B41,,,"piperidine, 1-(3-cyano-2-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin979,CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1,"InChI=1S/C22H26N2/c1-19(17-24-15-9-4-10-16-24)22(18-23,20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-3,5-8,11-14,19H,4,9-10,15-17H2,1H3",pKaH1,8.83,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperidine, 1-(3-cyano-2-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin980,CC(C)(C#N)N1CCCCC1,"InChI=1S/C9H16N2/c1-9(2,8-10)11-6-4-3-5-7-11/h3-7H2,1-2H3",pKaH1,9.22,25,C=0.01,E3bg,Approximate,S75,,,"piperidine, 1-(1-cyano-1-methyl)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin980,CC(C)(C#N)N1CCCCC1,"InChI=1S/C9H16N2/c1-9(2,8-10)11-6-4-3-5-7-11/h3-7H2,1-2H3",pKaH1,9.2,,No details given,,Uncertain,M26,,,"piperidine, 1-(1-cyano-1-methyl)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin981,O=C(Nc1ccccc1)Nc1ccc(CC(CN2CCCCC2)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1,"InChI=1S/C34H37N5O2/c40-33(35-29-10-4-1-5-11-29)37-31-18-14-26(15-19-31)24-28(25-39-22-8-3-9-23-39)27-16-20-32(21-17-27)38-34(41)36-30-12-6-2-7-13-30/h1-2,4-7,10-21,28H,3,8-9,22-25H2,(H2,35,37,40)(H2,36,38,41)",pKaH1,7.99,25,C=10-4,E3dg,Uncertain,K58,,,"piperidine, 1-(2,3-(dicarbanilido)propyl)-",['manual_no_smiles'],1,,perrin,,AH,, -perrin982,C[C@@H]1CCCCN1C,"InChI=1S/C7H15N/c1-7-5-3-4-6-8(7)2/h7H,3-6H2,1-2H3/t7-/m1/s1",pKaH1,10.22,25,C=0.02,E3dg,Approximate,A6,,,"piperidine, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin983,C[C@@H]1CCC[C@H](C)N1,"InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+",pKaH1,10.92,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, cis-2,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin983,C[C@@H]1CCC[C@H](C)N1,"InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+",pKaH1,10.1,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, cis-2,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin983,C[C@@H]1CCC[C@H](C)N1,"InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+",pKaH1,11.07,25,C=0.05,E3bg,Approximate,H57,,,"piperidine, cis-2,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin983,C[C@@H]1CCC[C@H](C)N1,"InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+",pKaH1,10.83,22,"C=0.005, I=0.005",E3dg,Approximate,P57,,,"piperidine, cis-2,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,22+2, -perrin983,C[C@@H]1CCC[C@H](C)N1,"InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+",pKaH1,10.92,20,No details,,Uncertain,H6,,,"piperidine, cis-2,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,20+1, -perrin984,CN(C)CCN1CCCCC1,"InChI=1S/C9H20N2/c1-10(2)8-9-11-6-4-3-5-7-11/h3-9H2,1-2H3",pKaH1,9.403,25,"C~0.03, I=0.04 to 0.2","E3bg, R4",Approximate,F36,,,"piperidine, 1-(2-dimethylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin984,CN(C)CCN1CCCCC1,"InChI=1S/C9H20N2/c1-10(2)8-9-11-6-4-3-5-7-11/h3-9H2,1-2H3",pKaH2,5.975,25,"C~0.03, I=0.04 to 0.2","E3bg, R4",Approximate,F36,,,"piperidine, 1-(2-dimethylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin985,CC(C(=O)C(c1ccccc1)c1ccccc1)N1CCCCC1,"InChI=1S/C21H25NO/c1-17(22-15-9-4-10-16-22)21(23)20(18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-3,5-8,11-14,17,20H,4,9-10,15-16H2,1H3",pKaH1,9.45,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperidine, 1-(2-diphenylmethylcarbonyl)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin986,c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1,"InChI=1S/C20H25N/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2",pKaH1,8.91,25,I=0.013,E3bg,Approximate,B41,,,"piperidine, 1-(3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin987,CCN1CCCCC1,"InChI=1S/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3",pKaH1,10.45,23,I=0.01,E3ah,Approximate,H16,,,"piperidine, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin988,CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C23H29NO/c1-2-22(25)23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)16-19-24-17-10-5-11-18-24/h3-4,6-9,12-15H,2,5,10-11,16-19H2,1H3",pKaH1,8.81,25,I=0.013,E3bg,Approximate,B41,,,"piperidine, 1-(3-ethylcarbonyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin989,CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3",pKaH1,8.53,25,I=0.013,E3bg,Approximate,B41,,,"piperidine, 1-(3-ethylcarbonyl-1-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin989,CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3",pKaH1,10.35,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperidine, 1-(3-ethylcarbonyl-1-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin990,CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN1CCCCC1,"InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)20(2)19-25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3",pKaH1,9.4,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperidine, 1-(3-ethylcarbonyl-2-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin991,CCC1CCCNC1O,"InChI=1S/C7H15NO/c1-2-6-4-3-5-8-7(6)9/h6-9H,2-5H2,1H3",pKaH1,9.09,25,I=0.005,E3ah,Approximate,H16,,,"piperidine, 3-ethyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin992,CCN1CCCCC1C,"InChI=1S/C8H17N/c1-3-9-7-5-4-6-8(9)2/h8H,3-7H2,1-2H3",pKaH1,10.66,25,I=0.01,E3ah,Approximate,H16,,,"piperidine, 1-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin992,CCN1CCCCC1C,"InChI=1S/C8H17N/c1-3-9-7-5-4-6-8(9)2/h8H,3-7H2,1-2H3",pKaH1,10.66,25,C=0.02,E3dg,Approximate,A6,,,"piperidine, 1-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin993,C[C@@H]1CCC[C@H](C)N1CC(C)(C)O,"InChI=1S/C11H23NO/c1-9-6-5-7-10(2)12(9)8-11(3,4)13/h9-10,13H,5-8H2,1-4H3/t9-,10+",pKaH1,10.5,22,"C=0.005, I=0.005",E3dg,Approximate,P57,,,"piperidine, 1-(2-hydroxy-2-methyl)propyl-cis-2,6-dimethyl-",['manual_no_smiles'],1,,perrin,,AH,22+2, -perrin994,OC(CN1CCCCC1)CN1CCCCC1,"InChI=1S/C13H26N2O/c16-13(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h13,16H,1-12H2",pKaH1,9.48,25,C=0.005,E3bg,Approximate,G8,,,"piperidine, 1-(2-hydroxy-3-piperidino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin994,OC(CN1CCCCC1)CN1CCCCC1,"InChI=1S/C13H26N2O/c16-13(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h13,16H,1-12H2",pKaH2,7.47,25,C=0.005,E3bg,Approximate,G8,,,"piperidine, 1-(2-hydroxy-3-piperidino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin995,CN1CCCCC1,"InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3",pKaH1,10.07,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin995,CN1CCCCC1,"InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3",pKaH1,9.42,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin995,CN1CCCCC1,"InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3",pKaH1,10.08,25,C=0.001 to 0.01,E3bg,Approximate,S39,,,"piperidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin995,CN1CCCCC1,"InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3",pKaH1,10.19,25,C=0.001 to 0.01,E3bg,Approximate,H8,,,"piperidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin996,CC1CCCCN1,"InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3",pKaH1,10.92,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin996,CC1CCCCN1,"InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3",pKaH1,10.09,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin996,CC1CCCCN1,"InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3",pKaH1,11.02,23.2,I=0.01,E3ah,Approximate,H16,,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin996,CC1CCCCN1,"InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3",pKaH1,11.08,25,C=0.05,E3bg,Approximate,H57,,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin996,CC1CCCCN1,"InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3",pKaH1,10.95,25,C=0.02,E3dg,Approximate,A6,,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin996,CC1CCCCN1,"InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3",pKaH1,11.15,20.1,No details,,Uncertain,H6,,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin997,C[C@H]1CCCNC1,"InChI=1S/C6H13N/c1-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3/t6-/m0/s1",pKaH1,11.07,25,C=0.05,E3bg,Approximate,H57,,,"piperidine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin998,CN1CCC(c2ccccc2)(c2ccccc2)CC1,"InChI=1S/C18H21N/c1-19-14-12-18(13-15-19,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3",pKaH1,8.65,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperidine, 1-methyl-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin999,CC(CC(c1ccccc1)c1ccccc1)N1CCCCC1,"InChI=1S/C21H27N/c1-18(22-15-9-4-10-16-22)17-21(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14,18,21H,4,9-10,15-17H2,1H3",pKaH1,8.75,25,I=0.013,E3bg,Approximate,B41,,,"piperidine, 1-(1-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1000,CC(C=C(c1cccs1)c1cccs1)N1CCCCC1,"InChI=1S/C17H21NS2/c1-14(18-9-3-2-4-10-18)13-15(16-7-5-11-19-16)17-8-6-12-20-17/h5-8,11-14H,2-4,9-10H2,1H3",pKaH1,8.41,25,I=0.013,E3bg,Approximate,B42,,,"piperidine, 1-(1-methyl-3,3-dithienyl)prop-2-enyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1001,CC(C=C(c1cccs1)c1cccs1)N1CCCCC1C,"InChI=1S/C18H23NS2/c1-14-7-3-4-10-19(14)15(2)13-16(17-8-5-11-20-17)18-9-6-12-21-18/h5-6,8-9,11-15H,3-4,7,10H2,1-2H3",pKaH1,7.41,25,I=0.013,E3bg,Approximate,B42,,,"piperidine, 2-methyl-1-(1-methyl-3,3-dithienyl)prop-2-enyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1002,CC1CCCN(C(C)C=C(c2cccs2)c2cccs2)C1,"InChI=1S/C18H23NS2/c1-14-6-3-9-19(13-14)15(2)12-16(17-7-4-10-20-17)18-8-5-11-21-18/h4-5,7-8,10-12,14-15H,3,6,9,13H2,1-2H3",pKaH1,8.23,25,I=0.013,E3bg,Approximate,B42,,,"piperidine, 3-methyl-1-(1-methyl-3,3-dithienyl)prop-2-enyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1003,CC1CCN(C(C)C=C(c2cccs2)c2cccs2)CC1,"InChI=1S/C18H23NS2/c1-14-7-9-19(10-8-14)15(2)13-16(17-5-3-11-20-17)18-6-4-12-21-18/h3-6,11-15H,7-10H2,1-2H3",pKaH1,8.15,25,I=0.013,E3bg,Approximate,B42,,,"piperidine, 4-methyl-1-(1-methyl-3,3-dithienyl)prop-2-enyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1004,CCC(C)N1CCC(c2ccccc2)(c2ccccc2)CC1,"InChI=1S/C21H27N/c1-3-18(2)22-16-14-21(15-17-22,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18H,3,14-17H2,1-2H3",pKaH1,9.67,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperidine, 1-(1-methylpropyl)-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1005,CN1C(C)(C)CCCC1(C)C,"InChI=1S/C10H21N/c1-9(2)7-6-8-10(3,4)11(9)5/h6-8H2,1-5H3",pKaH1,11.19,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 1,2,2,6,6-pentamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1005,CN1C(C)(C)CCCC1(C)C,"InChI=1S/C10H21N/c1-9(2)7-6-8-10(3,4)11(9)5/h6-8H2,1-5H3",pKaH1,10.57,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, 1,2,2,6,6-pentamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1006,C1CCN(CCN2CCCCC2)CC1,InChI=1S/C12H24N2/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H2,pKaH1,9.47,25,C=0.005,E3bg,Approximate,G8,,,"piperidine, 1-(2-piperidino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1006,C1CCN(CCN2CCCCC2)CC1,InChI=1S/C12H24N2/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H2,pKaH2,6.25,25,C=0.005,E3bg,Approximate,G8,,,"piperidine, 1-(2-piperidino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1007,C1CCN(CCCN2CCCCC2)CC1,InChI=1S/C13H26N2/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h1-13H2,pKaH1,9.95,25,C=0.005,E3bg,Approximate,G8,,,"piperidine, 1-(3-piperidino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1007,C1CCN(CCCN2CCCCC2)CC1,InChI=1S/C13H26N2/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h1-13H2,pKaH2,7.9,25,C=0.005,E3bg,Approximate,G8,,,"piperidine, 1-(3-piperidino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1008,C1CCC(C2CCCCN2)NC1,"InChI=1S/C10H20N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h9-12H,1-8H2",pKaH1,10.16,,"C=0.01, I=0.1 (KCl), ""mixed"" constants",E,Approximate,B40,,,"piperidine, 2-(2-piperidyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1008,C1CCC(C2CCCCN2)NC1,"InChI=1S/C10H20N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h9-12H,1-8H2",pKaH2,~7,,"C=0.01, I=0.1 (KCl), ""mixed"" constants",E,Uncertain,B40,,,"piperidine, 2-(2-piperidyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1009,CCCN1CCCCC1,"InChI=1S/C8H17N/c1-2-6-9-7-4-3-5-8-9/h2-8H2,1H3",pKaH1,10.41,26.5,C=0.02,E3bg,Approximate,A6,,,"piperidine, 1-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1010,CCCC1CCCCN1,"InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3",pKb,3.1,not_stated,C=0.01 to 0.05,O2,Uncertain,K47,,,"piperidine, 2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin1011,c1cncc([C@@H]2CCCCN2)c1,"InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1",pKaH1,~11,29.5,I<=0.03,O5,Uncertain,L49,,,"piperidine, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,29.5+1.5, -perrin1011,c1cncc([C@@H]2CCCCN2)c1,"InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1",pKaH2,3.21,29.5,I<=0.03,O5,Approximate,L49,,,"piperidine, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,29.5+1.5, -perrin1012,CC1CCN(C)C(C)(C)C1,"InChI=1S/C9H19N/c1-8-5-6-10(4)9(2,3)7-8/h8H,5-7H2,1-4H3",pKaH1,10.18,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 1,2,2,4-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1013,CC1CCCC(C)(C)N1C,"InChI=1S/C9H19N/c1-8-6-5-7-9(2,3)10(8)4/h8H,5-7H2,1-4H3",pKaH1,10.7,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 1,2,2,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1014,CC1(C)CCCC(C)(C)N1,"InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3",pKaH1,11.18,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1014,CC1(C)CCCC(C)(C)N1,"InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3",pKaH1,10.48,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1014,CC1(C)CCCC(C)(C)N1,"InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3",pKaH1,10.45,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1014,CC1(C)CCCC(C)(C)N1,"InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3",pKaH1,11.07,25,C=0.01,E3dg,Approximate,H4,,,"piperidine, 2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1015,C[C@@H]1CCC[C@H](C)N1C,"InChI=1S/C8H17N/c1-7-5-4-6-8(2)9(7)3/h7-8H,4-6H2,1-3H3/t7-,8+",pKaH1,10.15,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, cis-1,2,6-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1016,CC1CCNC(C)(C)C1,"InChI=1S/C8H17N/c1-7-4-5-9-8(2,3)6-7/h7,9H,4-6H2,1-3H3",pKaH1,11.04,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1016,CC1CCNC(C)(C)C1,"InChI=1S/C8H17N/c1-7-4-5-9-8(2,3)6-7/h7,9H,4-6H2,1-3H3",pKaH1,10.26,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1017,CC1CCCC(C)(C)N1,"InChI=1S/C8H17N/c1-7-5-4-6-8(2,3)9-7/h7,9H,4-6H2,1-3H3",pKaH1,11.21,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2,2,6-trimethyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1017,CC1CCCC(C)(C)N1,"InChI=1S/C8H17N/c1-7-5-4-6-8(2,3)9-7/h7,9H,4-6H2,1-3H3",pKaH1,10.35,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2,2,6-trimethyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.25,18,C=0.05,E3bg,Approximate,B103,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.21,25,C=0.005,E3bg,Approximate,G9,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.32,20,"I=0.15, concentration constant",E3bg,Approximate,H40,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.34,18,C=0.004 to 0.5,"E3dh, R4",Approximate,K53,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.19,20,C=0.017,E3bg,Approximate,A39,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.17,22,"C=0.005, I=0.005",E3dg,Approximate,P57,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2, -perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.29,20,"C=6x10-5 to 4x10-4, I=0.028",O5,Approximate,H61,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,20+2, -perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.25,25,C=0.005 and 0.1,E3dg,Approximate,L50,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.18,25,C=0.005 and 0.1,E3bg,Approximate,M62,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.25,25,C=0.005 and 0.1,E3bg,Approximate,B16,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.16,25.3,I=0.01,O5,Approximate,H45,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.22,25,"I<0.015, C<10-3",O5,Approximate,A63,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.23,24,C=0.04,E3bg,Approximate,J3,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,24+1, -perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.17,20,C=0.04,E3bg,Approximate,C38,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.17,25,"C=10-4, 0.05M acetate buffers",O5,Approximate,B130,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, -perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.44,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.28,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.11,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.22,24.3,I=0.02,O5,Approximate,P37,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1019,CC(=O)Nc1ccccn1,"InChI=1S/C7H8N2O/c1-6(10)9-7-4-2-3-5-8-7/h2-5H,1H3,(H,8,9,10)",pKaH1,4.09,not_stated,C=0.03,E,Uncertain,J19,,,"pyridine, 2-acetamido-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1020,CC(=O)Nc1cccnc1,"InChI=1S/C7H8N2O/c1-6(10)9-7-3-2-4-8-5-7/h2-5H,1H3,(H,9,10)",pKaH1,4.37,24,C=0.04,E3bg,Approximate,J3,,,"pyridine, 3-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1, -perrin1020,CC(=O)Nc1cccnc1,"InChI=1S/C7H8N2O/c1-6(10)9-7-3-2-4-8-5-7/h2-5H,1H3,(H,9,10)",pKaH1,4.46,not_stated,C=0.02,E,Uncertain,J19,,,"pyridine, 3-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1021,CC(=O)Nc1ccncc1,"InChI=1S/C7H8N2O/c1-6(10)9-7-2-4-8-5-3-7/h2-5H,1H3,(H,8,9,10)",pKaH1,5.87,not_stated,C=0.02,E,Uncertain,J19,,,"pyridine, 4-acetamido-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1022,CC(=O)c1cccnc1,"InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3",pKaH1,3.18,25,I=0.01,E3ah,Approximate,H16,,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1023,CC(=O)N=c1ccccn1C,"InChI=1S/C8H10N2O/c1-7(11)9-8-5-3-4-6-10(8)2/h3-6H,1-2H3",pKaH1,7.12,not_stated,C=0.01,E,Uncertain,J19,,,"pyridine, 2-acetylimino-1,2-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1024,CC(=O)N=c1ccn(C)cc1,"InChI=1S/C8H10N2O/c1-7(11)9-8-3-5-10(2)6-4-8/h3-6H,1-2H3",pKaH1,11.03,c,C=0.02,E,Uncertain,J19,,,"pyridine, 4-acetylimino-1,4-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1025,Nc1ccccn1,"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)",pKaH1,6.82,20,C=0.017,E3bg,Approximate,A39,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1025,Nc1ccccn1,"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)",pKaH1,6.71,25,C=0.017,"E, g",,J16,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1025,Nc1ccccn1,"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)",pKaH1,6.55,35,C=0.017,"E, g",,J16,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1025,Nc1ccccn1,"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)",pKaH1,6.4,45,C=0.017,"E, g",,J16,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1025,Nc1ccccn1,"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)",pKaH1,7.14,5.4,C=0.02,E3bg,Approximate,E23,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1025,Nc1ccccn1,"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)",pKaH1,6.51,35,C=0.02,E3bg,Approximate,E23,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1025,Nc1ccccn1,"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)",pKaH2,-7.6,,In aq. H2SO4 solutions,O6,Uncertain,B48,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin1026,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH1,5.94,20,C=0.017,E3bg,Approximate,A39,, Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1026,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH1,6.03,24,C=0.04,E3bg,Approximate,J3,, Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,24+1, -perrin1026,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH2,-1.3,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,J3,, Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,24+1,H2SO4 -perrin1026,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH1,6.03,25,"C=5x10-5, in aq. H2SO4 solutions","E, g",,J16,, Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin1026,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH1,5.91,35,"C=5x10-5, in aq. H2SO4 solutions","E, g",,J16,, Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin1026,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH1,5.78,45,"C=5x10-5, in aq. H2SO4 solutions","E, g",,J16,, Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin1026,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH1,6.37,5.4,C=0.02,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results, Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1026,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH1,5.91,35,C=0.02,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results, Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1026,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH1,6,20,C=0.05,E3bg,Approximate,A22,, Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1026,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH2,-1.5,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A22,, Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.8731,0,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.7043,5,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.5486,10,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.3979,15,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.2524,20,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.1141,25,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,8.9783,30,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,8.8455,35,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,8.717,40,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,8.5941,45,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,8.4768,50,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH2,-6.55,,"(m), I=0.006 to 0.1",O6,Uncertain,H50,," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.13,20,"(m), I=0.006 to 0.1",E3bg,Approximate,A39,," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.71,5.4,"(m), I=0.006 to 0.1",E3bg,Approximate,E27,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.29,20,"(m), I=0.006 to 0.1",E3bg,Approximate,E27,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,8.89,35,"(m), I=0.006 to 0.1",E3bg,Approximate,E27,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.18,25,"(m), I=0.006 to 0.1","E, g",,J16,," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,8.93,35,"(m), I=0.006 to 0.1","E, g",,J16,," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,8.67,45,"(m), I=0.006 to 0.1","E, g",,J16,," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.7,5.4,"(m), I=0.006 to 0.1",E3bg,Approximate,E23,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,8.89,35,"(m), I=0.006 to 0.1",E3bg,Approximate,E23,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1028,Nc1ccncc1Br,"InChI=1S/C5H5BrN2/c6-4-3-8-2-1-5(4)7/h1-3H,(H2,7,8)",pKaH1,7.34,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1028,Nc1ccncc1Br,"InChI=1S/C5H5BrN2/c6-4-3-8-2-1-5(4)7/h1-3H,(H2,7,8)",pKaH1,7.05,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1028,Nc1ccncc1Br,"InChI=1S/C5H5BrN2/c6-4-3-8-2-1-5(4)7/h1-3H,(H2,7,8)",pKaH1,6.76,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1029,Nc1ncccc1C(=O)O,"InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)",pKb,11.6,,,,,C5,,,"pyridine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin1029,Nc1ncccc1C(=O)O,"InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)",pKa1,6.58,,,,,C5,,,"pyridine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1030,Nc1cccnc1C(=O)O,"InChI=1S/C6H6N2O2/c7-4-2-1-3-8-5(4)6(9)10/h1-3H,7H2,(H,9,10)",pKb,12.67,,,,,C5,,,"pyridine, 3-amino-2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin1030,Nc1cccnc1C(=O)O,"InChI=1S/C6H6N2O2/c7-4-2-1-3-8-5(4)6(9)10/h1-3H,7H2,(H,9,10)",pKa1,7.18,,,,,C5,,,"pyridine, 3-amino-2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1031,Nc1ccc(Cl)cn1,"InChI=1S/C5H5ClN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)",pKaH1,4.83,not_stated,C=0.014,E3bg,Uncertain,F7,,,"pyridine, 2-amino-5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1032,CC1=CCN(N)C(C)=C1,"InChI=1S/C7H12N2/c1-6-3-4-9(8)7(2)5-6/h3,5H,4,8H2,1-2H3",pKaH1,7.84,not_stated,C=0.014,E3bg,Uncertain,F7,,,"pyridine, 1-amino-4,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1033,Cc1cncc(C)c1N,"InChI=1S/C7H10N2/c1-5-3-9-4-6(2)7(5)8/h3-4H,1-2H3,(H2,8,9)",pKaH1,9.95,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1033,Cc1cncc(C)c1N,"InChI=1S/C7H10N2/c1-5-3-9-4-6(2)7(5)8/h3-4H,1-2H3,(H2,8,9)",pKaH1,9.53,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1033,Cc1cncc(C)c1N,"InChI=1S/C7H10N2/c1-5-3-9-4-6(2)7(5)8/h3-4H,1-2H3,(H2,8,9)",pKaH1,9.16,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1034,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH1,10.03,10,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1034,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH2,3.94,10,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1034,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH1,9.75,20,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1034,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH2,3.78,20,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1034,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH1,9.52,30,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1034,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH2,3.84,30,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1034,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH1,9.17,40,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1034,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH2,3.61,40,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1034,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH1,9.52,25,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,H55,,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1034,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH2,3.8,25,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,H55,,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1035,CCc1cnccc1N,"InChI=1S/C7H10N2/c1-2-6-5-9-4-3-7(6)8/h3-5H,2H2,1H3,(H2,8,9)",pKaH1,9.94,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1035,CCc1cnccc1N,"InChI=1S/C7H10N2/c1-2-6-5-9-4-3-7(6)8/h3-5H,2H2,1H3,(H2,8,9)",pKaH1,9.49,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1035,CCc1cnccc1N,"InChI=1S/C7H10N2/c1-2-6-5-9-4-3-7(6)8/h3-5H,2H2,1H3,(H2,8,9)",pKaH1,9.12,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1036,CC(C)c1cnccc1N,"InChI=1S/C8H12N2/c1-6(2)7-5-10-4-3-8(7)9/h3-6H,1-2H3,(H2,9,10)",pKaH1,9.98,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1036,CC(C)c1cnccc1N,"InChI=1S/C8H12N2/c1-6(2)7-5-10-4-3-8(7)9/h3-6H,1-2H3,(H2,9,10)",pKaH1,9.59,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1036,CC(C)c1cnccc1N,"InChI=1S/C8H12N2/c1-6(2)7-5-10-4-3-8(7)9/h3-6H,1-2H3,(H2,9,10)",pKaH1,9.13,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1037,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH1,9.09,10,No details of temp. or concn,E3bg,,G28,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1037,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH1,8.78,20,No details of temp. or concn,E3bg,,G28,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1037,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH1,8.51,30,No details of temp. or concn,E3bg,Approximate,G28,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1037,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH2,3.1,30,No details of temp. or concn,E3bg,Uncertain,G28,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,30 (assumed), -perrin1037,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH1,8.34,40,No details of temp. or concn,E3bg,Approximate,G28,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1037,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH2,2.8,40,No details of temp. or concn,E3bg,Uncertain,G28,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,40 (assumed), -perrin1037,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH1,8.62,25,"C=0.003, I=0.015, ""mixed"" constant",E3bg,Approximate,H55,Thermodynamic quantities are derived from the results,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1037,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH2,1.85,20,c and I not stated,O5,Uncertain,H55,Thermodynamic quantities are derived from the results,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1037,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKb,6,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, -perrin1038,Cc1cccnc1N,"InChI=1S/C6H8N2/c1-5-3-2-4-8-6(5)7/h2-4H,1H3,(H2,7,8)",pKaH1,7.24,not_stated,C=0.014,E3bg,Uncertain,F7,,,"pyridine, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1039,Cc1ccnc(N)c1,"InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)",pKaH1,7.48,not_stated,C=0.014,E3bg,Uncertain,F7,,,"pyridine, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1040,Cc1ccc(N)nc1,"InChI=1S/C6H8N2/c1-5-2-3-6(7)8-4-5/h2-4H,1H3,(H2,7,8)",pKaH1,7.22,not_stated,C=0.014,E3bg,Uncertain,F7,,,"pyridine, 2-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1041,Cc1cccc(N)n1,"InChI=1S/C6H8N2/c1-5-3-2-4-6(7)8-5/h2-4H,1H3,(H2,7,8)",pKaH1,7.41,not_stated,C=0.014,E3bg,Uncertain,F7,,,"pyridine, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1042,NCc1cccnc1,"InChI=1S/C6H8N2/c7-4-6-2-1-3-8-5-6/h1-3,5H,4,7H2",pKb,5.96,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyridine, 3-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin1043,Cc1cnccc1N,"InChI=1S/C6H8N2/c1-5-4-8-3-2-6(5)7/h2-4H,1H3,(H2,7,8)",pKaH1,9.88,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1043,Cc1cnccc1N,"InChI=1S/C6H8N2/c1-5-4-8-3-2-6(5)7/h2-4H,1H3,(H2,7,8)",pKaH1,9.45,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1043,Cc1cnccc1N,"InChI=1S/C6H8N2/c1-5-4-8-3-2-6(5)7/h2-4H,1H3,(H2,7,8)",pKaH1,9,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1044,Cc1ccc(CN)cn1,"InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3",pKaH1,9.18,10,,E3bg,Approximate,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1044,Cc1ccc(CN)cn1,"InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3",pKaH2,2.9,10,,E3bg,Uncertain,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1044,Cc1ccc(CN)cn1,"InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3",pKaH1,8.83,20,,E3bg,Approximate,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1044,Cc1ccc(CN)cn1,"InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3",pKaH2,2.9,20,,E3bg,Uncertain,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1044,Cc1ccc(CN)cn1,"InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3",pKaH1,8.7,30,,E3bg,Approximate,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1044,Cc1ccc(CN)cn1,"InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3",pKaH2,2.9,30,,E3bg,Uncertain,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1044,Cc1ccc(CN)cn1,"InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3",pKaH1,8.48,40,,E3bg,Approximate,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1044,Cc1ccc(CN)cn1,"InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3",pKaH2,2.9,40,,E3bg,Uncertain,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1045,Nc1ccc(-c2ccccn2)cc1,"InChI=1S/C11H10N2/c12-10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-8H,12H2",pKaH1,5.7,not_stated,"C=5x10-5, in phosphate buffers, up to 2% ethanol",O5,Uncertain,K5,,,"pyridine, 2-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,2% ethanol -perrin1045,Nc1ccc(-c2ccccn2)cc1,"InChI=1S/C11H10N2/c12-10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-8H,12H2",pKaH2,2.47,not_stated,"C=5x10-5, in phosphate buffers, up to 2% ethanol",O5,Uncertain,K5,,,"pyridine, 2-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,2% ethanol -perrin1046,Nc1ccc(-c2ccncc2)cc1,"InChI=1S/C11H10N2/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-8H,12H2",pKaH1,6.26,not_stated,"C=3x10-5, in phosphate buffers, up to 2% ethanol",O5,Uncertain,K5,,,"pyridine, 4-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,2% ethanol -perrin1046,Nc1ccc(-c2ccncc2)cc1,"InChI=1S/C11H10N2/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-8H,12H2",pKaH2,2.75,not_stated,"C=3x10-5, in phosphate buffers, up to 2% ethanol",O5,Uncertain,K5,,,"pyridine, 4-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,2% ethanol -perrin1047,Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1,"InChI=1S/C11H12N4O2S/c12-8-1-4-10(5-2-8)18(16,17)15-9-3-6-11(13)14-7-9/h1-7,15H,12H2,(H2,13,14)",pKaH1,8.82,,,E3bh,Uncertain,B47,,,"pyridine, 2-amino-5-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1047,Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1,"InChI=1S/C11H12N4O2S/c12-8-1-4-10(5-2-8)18(16,17)15-9-3-6-11(13)14-7-9/h1-7,15H,12H2,(H2,13,14)",pKb1,9.8,,,E3bh,Uncertain,B47,,,"pyridine, 2-amino-5-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1047,Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1,"InChI=1S/C11H12N4O2S/c12-8-1-4-10(5-2-8)18(16,17)15-9-3-6-11(13)14-7-9/h1-7,15H,12H2,(H2,13,14)",pKb2,12.1,,,E3bh,Uncertain,B47,,,"pyridine, 2-amino-5-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1048,Nc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1,"InChI=1S/C11H12N4O2S/c12-8-1-4-10(5-2-8)18(16,17)15-11-6-3-9(13)7-14-11/h1-7H,12-13H2,(H,14,15)",pKaH1,8.47,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"pyridine, 5-amino-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1048,Nc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1,"InChI=1S/C11H12N4O2S/c12-8-1-4-10(5-2-8)18(16,17)15-11-6-3-9(13)7-14-11/h1-7H,12-13H2,(H,14,15)",pKb1,11,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"pyridine, 5-amino-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1048,Nc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1,"InChI=1S/C11H12N4O2S/c12-8-1-4-10(5-2-8)18(16,17)15-11-6-3-9(13)7-14-11/h1-7H,12-13H2,(H,14,15)",pKb2,12.52,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"pyridine, 5-amino-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1049,Cc1nc(C)c(C)c(N)c1C,"InChI=1S/C9H14N2/c1-5-7(3)11-8(4)6(2)9(5)10/h1-4H3,(H2,10,11)",pKaH1,10.99,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1049,Cc1nc(C)c(C)c(N)c1C,"InChI=1S/C9H14N2/c1-5-7(3)11-8(4)6(2)9(5)10/h1-4H3,(H2,10,11)",pKaH1,10.57,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1049,Cc1nc(C)c(C)c(N)c1C,"InChI=1S/C9H14N2/c1-5-7(3)11-8(4)6(2)9(5)10/h1-4H3,(H2,10,11)",pKaH1,10.21,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1050,O=C(Nc1ccccn1)c1ccccc1,"InChI=1S/C12H10N2O/c15-12(10-6-2-1-3-7-10)14-11-8-4-5-9-13-11/h1-9H,(H,13,14,15)",pKaH1,3.33,not_stated,C=0.03,E,Uncertain,J19,,,"pyridine, 2-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1051,O=C(Nc1cccnc1)c1ccccc1,"InChI=1S/C12H10N2O/c15-12(10-5-2-1-3-6-10)14-11-7-4-8-13-9-11/h1-9H,(H,14,15)",pKaH1,3.8,not_stated,C=2x10-4,O,Uncertain,J19,,,"pyridine, 3-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1052,O=C(Nc1ccncc1)c1ccccc1,"InChI=1S/C12H10N2O/c15-12(10-4-2-1-3-5-10)14-11-6-8-13-9-7-11/h1-9H,(H,13,14,15)",pKaH1,5.32,not_stated,C=0.009,E,Uncertain,J19,,,"pyridine, 4-benzamido-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1053,Cn1ccc(=NC(=O)c2ccccc2)cc1,"InChI=1S/C13H12N2O/c1-15-9-7-12(8-10-15)14-13(16)11-5-3-2-4-6-11/h2-10H,1H3",pKaH1,9.89,not_stated,C=0.01,E,Uncertain,J19,,,"pyridine, 4-benzoylimino-1,4-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1054,c1ccc(Cc2ccccn2)cc1,"InChI=1S/C12H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-9H,10H2",pKaH1,5.13,25,C=0.002 AND 0.006,E3dg,Approximate,L50,,,"pyridine, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1055,CN(C)CCN(Cc1ccccc1)c1ccccn1,"InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3",pKaH1,8.95,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"pyridine, 2-[benzyl(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1055,CN(C)CCN(Cc1ccccc1)c1ccccn1,"InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3",pKaH1,8.7,0,"I=0.06, ""mixed"" constants",E3bg,Uncertain,A64,,,"pyridine, 2-[benzyl(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1055,CN(C)CCN(Cc1ccccc1)c1ccccn1,"InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3",pKaH1,8.15,25,"I=0.06, ""mixed"" constants",E3bg,Uncertain,A64,,,"pyridine, 2-[benzyl(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1055,CN(C)CCN(Cc1ccccc1)c1ccccn1,"InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3",pKaH1,8.96,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyridine, 2-[benzyl(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1055,CN(C)CCN(Cc1ccccc1)c1ccccn1,"InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3",pKaH2,3.92,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyridine, 2-[benzyl(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1056,O=c1ccccn1OCc1ccccc1,"InChI=1S/C12H11NO2/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9H,10H2",pKaH1,-1.7,not_stated,C=6x10-5,O,Uncertain,G5,,,"pyridine, 1-benzyloxy-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1057,O=c1ccn(OCc2ccccc2)cc1,"InChI=1S/C12H11NO2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10H2",pKaH1,2.58,not_stated,C=0.1,E,Uncertain,G5,,,"pyridine, 1-benzyloxy-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1058,Cc1ncc(CO)c(C)c1OCc1ccccc1,"InChI=1S/C15H17NO2/c1-11-14(9-17)8-16-12(2)15(11)18-10-13-6-4-3-5-7-13/h3-8,17H,9-10H2,1-2H3",pKaH1,5.52,16.5,"C=10-4, as hydrochloride, I not stated",O5,Uncertain,L67,,,"pyridine, 3-benzyloxy-5-hydroxymethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,16.5+0.5, -perrin1059,c1ccc(CSc2ccccn2)cc1,"InChI=1S/C12H11NS/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12/h1-9H,10H2",pKaH1,3.23,not_stated,"C=7x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,J18,,,"pyridine, 2-benzylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1060,c1ccc(CSc2ccncc2)cc1,"InChI=1S/C12H11NS/c1-2-4-11(5-3-1)10-14-12-6-8-13-9-7-12/h1-9H,10H2",pKaH1,5.41,not_stated,"C=7x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,J18,,,"pyridine, 4-benzylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1061,Brc1ccccn1,InChI=1S/C5H4BrN/c6-5-3-1-2-4-7-5/h1-4H,pKaH1,0.9,25,"In aq. HCl solutions, fBH+ assumed equal to fH+",O6,Uncertain,B127,,,"pyridine, 2-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl -perrin1061,Brc1ccccn1,InChI=1S/C5H4BrN/c6-5-3-1-2-4-7-5/h1-4H,pKaH1,0.71,25,C=0.1,E3dg,Uncertain,L50,,,"pyridine, 2-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1062,Brc1cccnc1,InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H,pKaH1,2.99,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1062,Brc1cccnc1,InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H,pKaH1,2.91,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1062,Brc1cccnc1,InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H,pKaH1,2.85,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1062,Brc1cccnc1,InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H,pKaH1,2.84,25,In aq. HCl solutions,O6,Approximate,B127,,,"pyridine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl -perrin1063,Brc1ccncc1,InChI=1S/C5H4BrN/c6-5-1-3-7-4-2-5/h1-4H,pKaH1,3.78,20,"As hydrochloride, in formate and acetate buffers",O5,Approximate,S66,,,"pyridine, 4-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1064,CN(C)c1ccncc1Br,"InChI=1S/C7H9BrN2/c1-10(2)7-3-4-9-5-6(7)8/h3-5H,1-2H3",pKaH1,6.77,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1064,CN(C)c1ccncc1Br,"InChI=1S/C7H9BrN2/c1-10(2)7-3-4-9-5-6(7)8/h3-5H,1-2H3",pKaH1,6.53,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1064,CN(C)c1ccncc1Br,"InChI=1S/C7H9BrN2/c1-10(2)7-3-4-9-5-6(7)8/h3-5H,1-2H3",pKaH1,6.29,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1065,CNc1ccncc1Br,"InChI=1S/C6H7BrN2/c1-8-6-2-3-9-4-5(6)7/h2-4H,1H3,(H,8,9)",pKaH1,7.82,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1065,CNc1ccncc1Br,"InChI=1S/C6H7BrN2/c1-8-6-2-3-9-4-5(6)7/h2-4H,1H3,(H,8,9)",pKaH1,7.49,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1065,CNc1ccncc1Br,"InChI=1S/C6H7BrN2/c1-8-6-2-3-9-4-5(6)7/h2-4H,1H3,(H,8,9)",pKaH1,7.14,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1066,Nc1ccc(S(=O)(=O)Nc2ccc(Br)nc2)cc1,"InChI=1S/C11H10BrN3O2S/c12-11-6-3-9(7-14-11)15-18(16,17)10-4-1-8(13)2-5-10/h1-7,15H,13H2",pKaH1,7.12,,Corrected from 50% ethanol using calibration curve,E3bg,Uncertain,B47,,,"pyridine, 2-bromo-5-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,,50% ethanol -perrin1066,Nc1ccc(S(=O)(=O)Nc2ccc(Br)nc2)cc1,"InChI=1S/C11H10BrN3O2S/c12-11-6-3-9(7-14-11)15-18(16,17)10-4-1-8(13)2-5-10/h1-7,15H,13H2",pKb,12,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"pyridine, 2-bromo-5-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1067,Nc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1,"InChI=1S/C11H10BrN3O2S/c12-8-1-6-11(14-7-8)15-18(16,17)10-4-2-9(13)3-5-10/h1-7H,13H2,(H,14,15)",pKaH1,7.15,,Corrected from 50% ethanol using calibration curve,E3bg,Uncertain,B47,,,"pyridine, 5-bromo-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,,50% ethanol -perrin1067,Nc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1,"InChI=1S/C11H10BrN3O2S/c12-8-1-6-11(14-7-8)15-18(16,17)10-4-2-9(13)3-5-10/h1-7H,13H2,(H,14,15)",pKb,12.1,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"pyridine, 5-bromo-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1068,CN(C)CCN(c1ccccn1)c1ccc(Br)s1,"InChI=1S/C13H16BrN3S/c1-16(2)9-10-17(12-5-3-4-8-15-12)13-7-6-11(14)18-13/h3-8H,9-10H2,1-2H3",pKaH1,8.63,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"pyridine, 2-[(5-bromo-2-thienyl)(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1069,CC(C)(C)c1ccccn1,"InChI=1S/C9H13N/c1-9(2,3)8-6-4-5-7-10-8/h4-7H,1-3H3",pKaH1,5.76,25,"C=10.4, 0.05 M acetate buffers",O5,Approximate,B130,,,"pyridine, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, -perrin1070,CC(C)(C)c1cccnc1,"InChI=1S/C9H13N/c1-9(2,3)8-5-4-6-10-7-8/h4-7H,1-3H3",pKaH1,5.82,25,"C=10.4, 0.05 M acetate buffers",O5,Approximate,B130,,,"pyridine, 3-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, -perrin1071,CC(C)(C)c1ccncc1,"InChI=1S/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3",pKaH1,5.99,25,"C=10.4, 0.05 M acetate buffers",O5,Approximate,B130,,,"pyridine, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, -perrin1072,NC(=O)c1ccccn1,"InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)",pKaH1,2.1,20,"C=10-4 to 5x10-4, “mixed” constants, I not stated",O5,Uncertain,J6,,,"pyridine, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+2, -perrin1072,NC(=O)c1ccccn1,"InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)",pKaH2,< -1.0,20,"C=10-4 to 5x10-4, “mixed” constants, I not stated",O5,Uncertain,J6,,,"pyridine, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+2, -perrin1073,NC(=O)c1cccnc1,"InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)",pKaH1,3.35,20,"C=3x10-4, I=0.01(NaCl), acetate buffers",O5,Approximate,J7,,,"pyridine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,20+2, -perrin1073,NC(=O)c1cccnc1,"InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)",pKaH2,0.5,20,"C=3x10-4, in aq. HCl solutions",O6,Uncertain,J7,,,"pyridine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,20+2,HCl -perrin1073,NC(=O)c1cccnc1,"InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)",pKaH1,3.328,20,I<0.01 to 0.1 (KCl),"O5, R4",Reliable,W31,,,"pyridine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1073,NC(=O)c1cccnc1,"InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)",pKaH1,3.2,20,C=0.01,E3bg,Approximate,W31,,,"pyridine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1074,NC(=O)c1ccncc1,"InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)",pKaH1,3.61,20,"I=0.01(K1), C=10-4 to 5x10-4",O5,Approximate,J6,,,"pyridine, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+2, -perrin1074,NC(=O)c1ccncc1,"InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)",pKaH2,< -1.0,20,C=10-4 to 5x10-4,O5,Uncertain,J6,,,"pyridine, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+2, -perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKaH1,1.5,18,"In aq. HCl solutions, I=0.5(NaCl)",O6,Uncertain,H54,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.49,25,"C=0.001, I=0.02",E3b,Approximate,H54,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKaH1,0.99,25,In aq. H2SO4 solutions,O6,Approximate,E32,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.39,25,"I=0.03, acetate buffers",O5,Approximate,E32,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKaH1,1.01,22,C between 0.05 and 0.1,E3bg,Approximate,G48,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.32,22,C between 0.05 and 0.1,E3bg,Approximate,G48,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKaH1,0.79,25,I=0.02 to 0.6,"E1cg, R4",Approximate,L64,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKaH1,1.6,20,C=10-4 to 5x10-4,O5,Uncertain,J6,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+2, -perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.4,20,"I=0.01(K2), C=10-4 to 5x10-4",O5,Approximate,J6,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20+2, -perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKaH1,1.06,25,"I=0.01(K2), C=10-4 to 5x10-4",E,Approximate,L63,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.37,25,"I=0.01(K2), C=10-4 to 5x10-4",E,Approximate,L63,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1076,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKaH1,2.03,24,C=0.04,E3bg,Approximate,J3,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1, -perrin1076,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKa1,4.83,24,C=0.04,E3bg,Approximate,J3,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24+1, -perrin1076,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKaH1,2,25,"I=0.03, acetate buffers",O5,Approximate,E32,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1076,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKa1,4.82,25,"I=0.03, acetate buffers",O5,Approximate,E32,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1076,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKaH1,2.07,22,C between 0.05 and 0.1,E3bg,Approximate,G48,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1076,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKa1,4.81,22,C between 0.05 and 0.1,E3bg,Approximate,G48,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1076,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKaH1,3.55,22,"C~4x10-4, I=0.01 photographic",O5,Uncertain,H62,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2, -perrin1076,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKa1,4.95,22,"C~4x10-4, I=0.01 photographic",O5,Uncertain,H62,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,22+2, -perrin1076,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKaH1,2.07,25,"C~4x10-4, I=0.01 photographic",E,,L63,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1076,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKa1,4.73,25,"C~4x10-4, I=0.01 photographic",E,,L63,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1077,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKaH1,1.74,24,C=0.04,E3bg,Approximate,J3,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1, -perrin1077,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKa1,4.96,24,C=0.04,E3bg,Approximate,J3,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24+1, -perrin1077,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKaH1,1.77,25,"I=0.015, HCl + acetate buffers",O5,Approximate,E32,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1077,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKa1,4.84,25,"I=0.015, HCl + acetate buffers",O5,Approximate,E32,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1077,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKaH1,1.84,22,C between 0.03 and 0.05,E3bg,Approximate,G48,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1077,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKa1,4.86,22,C between 0.03 and 0.05,E3bg,Approximate,G48,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1077,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKaH1,1.7,20,"I=0.01 (K2), C=10-4 to 5x10-4",O5,Approximate,J6,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+2, -perrin1077,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKa1,4.95,20,"I=0.01 (K2), C=10-4 to 5x10-4",O5,Approximate,J6,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20+2, -perrin1077,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKaH1,1.7,25,"I=0.01 (K2), C=10-4 to 5x10-4",E,,L63,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1077,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKa1,4.89,25,"I=0.01 (K2), C=10-4 to 5x10-4",E,,L63,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1078,Cn1cc(C(=O)O)ccc1=O,"InChI=1S/C7H7NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h2-4H,1H3,(H,10,11)",pKaH1,-1.7,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A22,,,"pyridine, 3-carboxy-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1078,Cn1cc(C(=O)O)ccc1=O,"InChI=1S/C7H7NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h2-4H,1H3,(H,10,11)",pKa1,3.86,20,C=0.005,E3bg,Approximate,A22,,,"pyridine, 3-carboxy-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), -perrin1079,Cc1cccc(C(=O)O)n1,"InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)",pKaH1,0.9,18,"In aq. HCl solutions, I=0.5(NaCl)",O6,Uncertain,H54,,,"pyridine, 2-carboxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18+2,HCl -perrin1079,Cc1cccc(C(=O)O)n1,"InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)",pKa1,5.83,25,"C=0.001, I=0.02",E3b,Approximate,H54,,,"pyridine, 2-carboxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1080,Clc1ccccn1,InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H,pKaH1,0.49,25,C=0.1,E3dg,Uncertain,L50,,,"pyridine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1080,Clc1ccccn1,InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H,pKaH1,0.72,25,"In aq. solutions, fBH+ assumed equal to fH+",O6,Uncertain,B127,,,"pyridine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1081,Clc1cccnc1,InChI=1S/C5H4ClN/c6-5-2-1-3-7-4-5/h1-4H,pKaH1,2.84,25,In aq. solutions,O6,Approximate,B127,,,"pyridine, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1082,Clc1ccncc1,InChI=1S/C5H4ClN/c6-5-1-3-7-4-2-5/h1-4H,pKaH1,3.84,20,"As hydrochloride, in formate and acetate buffers",O5,Approximate,S66,,,"pyridine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1083,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,"InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3",pKaH1,9.48,0,"I=0.06, “mixed” constant",E3bg,Approximate,A64,,,"pyridine, 2-[p-chloro-α-(2-dimethylaminoethyl)benzyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1083,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,"InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3",pKaH1,9.13,25,"I=0.06, “mixed” constant",E3bg,Approximate,A64,,,"pyridine, 2-[p-chloro-α-(2-dimethylaminoethyl)benzyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1083,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,"InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3",pKaH1,9.16,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"pyridine, 2-[p-chloro-α-(2-dimethylaminoethyl)benzyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1083,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,"InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3",pKaH1,9.16,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyridine, 2-[p-chloro-α-(2-dimethylaminoethyl)benzyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1084,O=[N+]([O-])c1cccnc1Cl,InChI=1S/C5H3ClN2O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H,pKaH1,-2.6,20,"C=8x10-5, in aq. H2SO4 solutions",O6,Uncertain,W30,,,"pyridine, 2-chloro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin1085,Clc1ccc(C#Cc2ccncc2)cc1,InChI=1S/C13H8ClN/c14-13-5-3-11(4-6-13)1-2-12-7-9-15-10-8-12/h3-10H,pKaH1,4.54,not_stated,"In phosphate buffers, up to 2% in ethanol",O5,Uncertain,K4,,,"pyridine, 4-p-chlorophenylethynyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1087,Clc1ccc(/C=C/c2ccncc2)cc1,InChI=1S/C13H10ClN/c14-13-5-3-11(4-6-13)1-2-12-7-9-15-10-8-12/h1-10H/b2-1+,pKaH1,5.66,not_stated,"In phosphate buffers, up to 2% in ethanol",O5,Uncertain,K4,,,"pyridine, trans-4-p-chlorostyryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1088,CN(C)CCN(c1ccccn1)c1ccc(Cl)s1,"InChI=1S/C13H16ClN3S/c1-16(2)9-10-17(12-5-3-4-8-15-12)13-7-6-11(14)18-13/h3-8H,9-10H2,1-2H3",pKaH1,8.7,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"pyridine, 2-[(5-chloro-2-thienyl)(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1088,CN(C)CCN(c1ccccn1)c1ccc(Cl)s1,"InChI=1S/C13H16ClN3S/c1-16(2)9-10-17(12-5-3-4-8-15-12)13-7-6-11(14)18-13/h3-8H,9-10H2,1-2H3",pKaH1,8.42,25,"C between 0.002 and 0.01, as citrate",E3bg,Uncertain,L54,,,"pyridine, 2-[(5-chloro-2-thienyl)(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1089,N#Cc1ccccn1,InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H,pKaH1,-0.26,not_stated,C=10-4,O,Uncertain,M30,,,"pyridine, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1090,N#Cc1cccnc1,"InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H",pKaH1,1.39,24,C=0.04,E3bg,Uncertain,J3,,,"pyridine, 3-cyano-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,24+1, -perrin1090,N#Cc1cccnc1,"InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H",pKaH1,1.36,not_stated,C=0.01 to 0.1,E3bg,Uncertain,J3,,,"pyridine, 3-cyano-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1091,N#Cc1ccncc1,InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H,pKaH1,1.9,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"pyridine, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1092,Nc1ccc(N)nc1,"InChI=1S/C5H7N3/c6-4-1-2-5(7)8-3-4/h1-3H,6H2,(H2,7,8)",pKaH1,6.48,20,C=0.05,E3bg,Approximate,A22,,,"pyridine, 2,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1092,Nc1ccc(N)nc1,"InChI=1S/C5H7N3/c6-4-1-2-5(7)8-3-4/h1-3H,6H2,(H2,7,8)",pKaH2,2.13,20,C=0.05,E3bg,Uncertain,A22,,,"pyridine, 2,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1093,Nc1ccncc1N,"InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)",pKaH1,9.01,20,C=0.05,E3bg,Approximate,A48,,,"pyridine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1094,N#Cc1cccc(C#N)n1,InChI=1S/C7H3N3/c8-4-6-2-1-3-7(5-9)10-6/h1-3H,pKaH1,< -2.0,not_stated,C=10-4,O,Uncertain,M30,,,"pyridine, 2,6-dicyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1095,On1ccccc1=S,"InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H",pKaH1,-1.95,not_stated,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,J20,,,"pyridine, 1,2-dihydro-1-hydroxy-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin1095,On1ccccc1=S,"InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H",pKa1,4.67,not_stated,C=0.02,E,Uncertain,J20,,,"pyridine, 1,2-dihydro-1-hydroxy-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin1096,On1ccc(=S)cc1,"InChI=1S/C5H5NOS/c7-6-3-1-5(8)2-4-6/h1-4,7H",pKaH1,1.53,not_stated,C=7x10-5,O,Uncertain,J20,,,"pyridine, 1,4-dihydro-1-hydroxy-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1096,On1ccc(=S)cc1,"InChI=1S/C5H5NOS/c7-6-3-1-5(8)2-4-6/h1-4,7H",pKa1,3.82,not_stated,C=0.02,E,Uncertain,J20,,,"pyridine, 1,4-dihydro-1-hydroxy-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin1097,COn1ccccc1=N,"InChI=1S/C6H8N2O/c1-9-8-5-3-2-4-6(8)7/h2-5,7H,1H3",pKaH1,12.4,not_stated,"Neutral solution decomposes on standing, back titration of perchlorate",E,Uncertain,G5,,,"pyridine, 1,2-dihydro-2-imino-1-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1098,COn1ccc(=N)cc1,"InChI=1S/C6H8N2O/c1-9-8-4-2-6(7)3-5-8/h2-5,7H,1H3",pKaH1,>11,not_stated,"C=0.008, back titration of perchlorate",E,Uncertain,G5,,,"pyridine, 1,4-dihydro-4-imino-1-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1099,Cn1ccccc1=N,"InChI=1S/C6H8N2/c1-8-5-3-2-4-6(8)7/h2-5,7H,1H3",pKaH1,12.2,21,"C=0.01, as hydriodide, ""mixed"" constant",E3bg,Uncertain,A67,,,"pyridine, 1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1100,Cn1ccc(=N)cc1,"InChI=1S/C6H8N2/c1-8-4-2-6(7)3-5-8/h2-5,7H,1H3",pKaH1,12.5,21,"C=0.01, as hydriodide, ""mixed"" constant",E3bg,Uncertain,A67,,,"pyridine, 1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1101,Cn1ccccc1=NS(C)(=O)=O,"InChI=1S/C7H10N2O2S/c1-9-6-4-3-5-7(9)8-12(2,10)11/h3-6H,1-2H3",pKaH1,-0.33,,"C=3x10-5, temp and ionic strength not stated",O,Uncertain,J21,,,"pyridine, 1,2-dihydro-2-methanesulphonylimino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1102,Cn1ccc(=NS(C)(=O)=O)cc1,"InChI=1S/C7H10N2O2S/c1-9-5-3-7(4-6-9)8-12(2,10)11/h3-6H,1-2H3",pKaH1,3.42,not_stated,C=0.009,E,Uncertain,J21,,,"pyridine, 1,4-dihydro-4-methanesulphonylimino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1103,COn1ccccc1=O,"InChI=1S/C6H7NO2/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3",pKaH1,-1.3,not_stated,C=10-4,O,Uncertain,G5,,,"pyridine, 1,2-dihydro-1-methoxy-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1104,CON1C=CCCC1=O,"InChI=1S/C6H9NO2/c1-9-7-5-3-2-4-6(7)8/h3,5H,2,4H2,1H3",pKaH1,2.57,not_stated,C=0.09,E,Uncertain,G5,,,"pyridine, 1,4-dihydro-1-methoxy-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1105,CN1C=CCCC1=O,"InChI=1S/C6H9NO/c1-7-5-3-2-4-6(7)8/h3,5H,2,4H2,1H3",pKaH1,0.32,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,"pyridine, 1,4-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1106,Cn1ccc(=O)cc1,"InChI=1S/C6H7NO/c1-7-4-2-6(8)3-5-7/h2-5H,1H3",pKaH1,3.29,20,C=0.02,E3bg,Approximate,A50,,,"pyridine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1107,Cn1ccccc1=S,"InChI=1S/C6H7NS/c1-7-5-3-2-4-6(7)8/h2-5H,1H3",pKaH1,-1.22,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A28,,,"pyridine, 1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin1107,Cn1ccccc1=S,"InChI=1S/C6H7NS/c1-7-5-3-2-4-6(7)8/h2-5H,1H3",pKaH1,-1.62,not_stated,"C=10-4, aq. H2SO4 solutions up to 2% in ethanol",O6,Uncertain,J18,,,"pyridine, 1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin1108,Cn1ccc(=S)cc1,"InChI=1S/C6H7NS/c1-7-4-2-6(8)3-5-7/h2-5H,1H3",pKaH1,1.43,not_stated,"C=9x10-5, in phosphate buffer or aq. H2SO4 solution, up to 2% in ethanol","O5, O6",Uncertain,J18,,,"pyridine, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin1108,Cn1ccc(=S)cc1,"InChI=1S/C6H7NS/c1-7-4-2-6(8)3-5-7/h2-5H,1H3",pKaH1,1.3,20,C=0.05,E3bg,Uncertain,A28,,,"pyridine, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1109,Oc1ccnc(O)c1,"InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)",pKaH1,1.37,20,C=0.05,E3bg,Uncertain,A50,,,"pyridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1109,Oc1ccnc(O)c1,"InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)",pKa1,6.545,20,C=0.02,E3bg,Approximate,A50,,,"pyridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1109,Oc1ccnc(O)c1,"InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)",pKa2,13,20,C=0.02,E3bg,Uncertain,A50,,,"pyridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1110,Cc1cccnc1C,"InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3",pKaH1,6.57,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1110,Cc1cccnc1C,"InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3",pKaH1,6.6,20,"C<10-3, I<0.015",E3bg,Approximate,C38,,,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1111,Cc1ccnc(C)c1,"InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3",pKaH1,6.99,25,"I=0.5, ""mixed"" constant",E3ag,Approximate,B135,,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1111,Cc1ccnc(C)c1,"InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3",pKaH1,6.86,35,"I=0.5, ""mixed"" constant",E3ag,Approximate,B135,,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1111,Cc1ccnc(C)c1,"InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3",pKaH1,6.77,25,C=0.005,E3bg,Approximate,G9,,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1111,Cc1ccnc(C)c1,"InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3",pKaH1,6.63,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1111,Cc1ccnc(C)c1,"InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3",pKaH1,6.72,20,"C<10-3, I<0.015",E3bg,Approximate,C38,,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1112,Cc1ccc(C)nc1,"InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3",pKaH1,6.4,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1112,Cc1ccc(C)nc1,"InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3",pKaH1,6.47,,"C<10-3, I<0.015",E3bg,Approximate,C38,,,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1113,Cc1cccc(C)n1,"InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3",pKaH1,6.6,25,C=0.005,E3bg,Approximate,G9,, Other measurements: G33,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1113,Cc1cccc(C)n1,"InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3",pKaH1,6.69,22,"C=0.005, I=0.005",E3dg,Approximate,P57,, Other measurements: G33,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2, -perrin1113,Cc1cccc(C)n1,"InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3",pKaH1,6.42,26.7,I=0.01,O5,Approximate,H45,, Other measurements: G33,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1113,Cc1cccc(C)n1,"InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3",pKaH1,6.72,25,"C<10-3, I<0.015",O5,Approximate,A63,, Other measurements: G33,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1113,Cc1cccc(C)n1,"InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3",pKaH1,6.77,20,"C<10-3, I<0.015",E3bg,Approximate,C38,, Other measurements: G33,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1113,Cc1cccc(C)n1,"InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3",pKaH1,6.75,25,"C=10.4, 0.05 M acetate buffers",O5,Approximate,B130,, Other measurements: G33,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, -perrin1113,Cc1cccc(C)n1,"InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3",pKaH1,6.64,25,Insufficient details,E3b,Uncertain,P9,, Other measurements: G33,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1114,Cc1ccncc1C,"InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3",pKaH1,6.46,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1114,Cc1ccncc1C,"InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3",pKaH1,6.52,20,"C<10-3, I<0.015",E3bg,Approximate,C38,,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1115,Cc1cncc(C)c1,"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",pKaH1,6.15,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1115,Cc1cncc(C)c1,"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",pKaH1,6.14,20,"C<10-3, I<0.015",E3bg,Approximate,C38,,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1115,Cc1cncc(C)c1,"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",pKaH1,6.42,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1115,Cc1cncc(C)c1,"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",pKaH1,6.25,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1115,Cc1cncc(C)c1,"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",pKaH1,6.02,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1116,CN(C)c1ccncc1,"InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3",pKaH1,10.14,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1116,CN(C)c1ccncc1,"InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3",pKaH1,9.7,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1116,CN(C)c1ccncc1,"InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3",pKaH1,9.33,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1117,CN(C)CCc1ccccn1,"InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3",pKaH1,8.75,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1117,CN(C)CCc1ccccn1,"InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3",pKaH2,3.46,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1118,CN(C)CCc1cccnc1,"InChI=1S/C9H14N2/c1-11(2)7-5-9-4-3-6-10-8-9/h3-4,6,8H,5,7H2,1-2H3",pKaH1,8.86,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1118,CN(C)CCc1cccnc1,"InChI=1S/C9H14N2/c1-11(2)7-5-9-4-3-6-10-8-9/h3-4,6,8H,5,7H2,1-2H3",pKaH2,4.3,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1119,CCc1cnccc1N(C)C,"InChI=1S/C9H14N2/c1-4-8-7-10-6-5-9(8)11(2)3/h5-7H,4H2,1-3H3",pKaH1,9.02,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1119,CCc1cnccc1N(C)C,"InChI=1S/C9H14N2/c1-4-8-7-10-6-5-9(8)11(2)3/h5-7H,4H2,1-3H3",pKaH1,8.67,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1119,CCc1cnccc1N(C)C,"InChI=1S/C9H14N2/c1-4-8-7-10-6-5-9(8)11(2)3/h5-7H,4H2,1-3H3",pKaH1,8.33,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1120,CN(C)CCc1ccncc1,"InChI=1S/C9H14N2/c1-11(2)8-5-9-3-6-10-7-4-9/h3-4,6-7H,5,8H2,1-2H3",pKaH1,8.7,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1120,CN(C)CCc1ccncc1,"InChI=1S/C9H14N2/c1-11(2)8-5-9-3-6-10-7-4-9/h3-4,6-7H,5,8H2,1-2H3",pKaH2,4.66,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1121,CN(C)CCC(c1ccccc1)c1ccccn1,"InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3",pKaH1,9.23,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"pyridine, 2-(α-(2-dimethylaminoethyl)benzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1121,CN(C)CCC(c1ccccc1)c1ccccn1,"InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3",pKaH1,9.4,0,"I=0.06, ""mixed"" constant",,Uncertain,A64,,,"pyridine, 2-(α-(2-dimethylaminoethyl)benzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1121,CN(C)CCC(c1ccccc1)c1ccccn1,"InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3",pKaH1,8.83,25,"I=0.06, ""mixed"" constant",,Uncertain,A64,,,"pyridine, 2-(α-(2-dimethylaminoethyl)benzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1121,CN(C)CCC(c1ccccc1)c1ccccn1,"InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3",pKaH1,9.29,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyridine, 2-(α-(2-dimethylaminoethyl)benzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1122,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,"InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3",pKaH1,8.85,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"pyridine, 2-((2-dimethylaminoethyl)(p-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1122,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,"InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3",pKaH1,8.92,25,"C between 0.002 and 0.01, as hydrochloride",E3dg,Uncertain,L54,,,"pyridine, 2-((2-dimethylaminoethyl)(p-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1122,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,"InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3",pKaH2,4.02,25,"C between 0.002 and 0.01, as hydrochloride",E3dg,Uncertain,L54,,,"pyridine, 2-((2-dimethylaminoethyl)(p-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1123,CN(C)CCN(c1ccccn1)c1cccs1,"InChI=1S/C13H17N3S/c1-15(2)9-10-16(13-7-5-11-17-13)12-6-3-4-8-14-12/h3-8,11H,9-10H2,1-2H3",pKaH1,8.85,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"pyridine, 2-((2-dimethylaminoethyl)-2-thienylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1123,CN(C)CCN(c1ccccn1)c1cccs1,"InChI=1S/C13H17N3S/c1-15(2)9-10-16(13-7-5-11-17-13)12-6-3-4-8-14-12/h3-8,11H,9-10H2,1-2H3",pKaH1,8.91,25,"C between 0.002 and 0.01, as hydrochloride",E3dg,Uncertain,L54,,,"pyridine, 2-((2-dimethylaminoethyl)-2-thienylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1123,CN(C)CCN(c1ccccn1)c1cccs1,"InChI=1S/C13H17N3S/c1-15(2)9-10-16(13-7-5-11-17-13)12-6-3-4-8-14-12/h3-8,11H,9-10H2,1-2H3",pKaH2,3.66,25,"C between 0.002 and 0.01, as hydrochloride",E3dg,Uncertain,L54,,,"pyridine, 2-((2-dimethylaminoethyl)-2-thienylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1124,CN(C)CCN(c1ccsc1)c1ccccn1,"InChI=1S/C13H17N3S/c1-15(2)8-9-16(12-6-10-17-11-12)13-5-3-4-7-14-13/h3-7,10-11H,8-9H2,1-2H3",pKaH1,8.93,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyridine, 2-((2-dimethylaminoethyl)-3-thienylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1124,CN(C)CCN(c1ccsc1)c1ccccn1,"InChI=1S/C13H17N3S/c1-15(2)8-9-16(12-6-10-17-11-12)13-5-3-4-7-14-13/h3-7,10-11H,8-9H2,1-2H3",pKaH2,3.94,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyridine, 2-((2-dimethylaminoethyl)-3-thienylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1125,CC(C)c1cnccc1N(C)C,"InChI=1S/C10H16N2/c1-8(2)9-7-11-6-5-10(9)12(3)4/h5-8H,1-4H3",pKaH1,8.62,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1125,CC(C)c1cnccc1N(C)C,"InChI=1S/C10H16N2/c1-8(2)9-7-11-6-5-10(9)12(3)4/h5-8H,1-4H3",pKaH1,8.26,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1125,CC(C)c1cnccc1N(C)C,"InChI=1S/C10H16N2/c1-8(2)9-7-11-6-5-10(9)12(3)4/h5-8H,1-4H3",pKaH1,7.96,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1126,CN(C)Cc1ccccn1,"InChI=1S/C8H12N2/c1-10(2)7-8-5-3-4-6-9-8/h3-6H,7H2,1-2H3",pKaH1,8.12,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1126,CN(C)Cc1ccccn1,"InChI=1S/C8H12N2/c1-10(2)7-8-5-3-4-6-9-8/h3-6H,7H2,1-2H3",pKaH2,2.58,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1127,CN(C)Cc1cccnc1,"InChI=1S/C8H12N2/c1-10(2)7-8-4-3-5-9-6-8/h3-6H,7H2,1-2H3",pKaH1,8,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1127,CN(C)Cc1cccnc1,"InChI=1S/C8H12N2/c1-10(2)7-8-4-3-5-9-6-8/h3-6H,7H2,1-2H3",pKaH2,3.17,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1128,CN(C)Cc1ccncc1,"InChI=1S/C8H12N2/c1-10(2)7-8-3-5-9-6-4-8/h3-6H,7H2,1-2H3",pKaH1,7.66,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1128,CN(C)Cc1ccncc1,"InChI=1S/C8H12N2/c1-10(2)7-8-3-5-9-6-4-8/h3-6H,7H2,1-2H3",pKaH2,3.39,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1129,Cc1cnccc1N(C)C,"InChI=1S/C8H12N2/c1-7-6-9-5-4-8(7)10(2)3/h4-6H,1-3H3",pKaH1,9.03,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1129,Cc1cnccc1N(C)C,"InChI=1S/C8H12N2/c1-7-6-9-5-4-8(7)10(2)3/h4-6H,1-3H3",pKaH1,8.69,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1129,Cc1cnccc1N(C)C,"InChI=1S/C8H12N2/c1-7-6-9-5-4-8(7)10(2)3/h4-6H,1-3H3",pKaH1,8.35,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1130,CN(C)c1ccc(N=Nc2ccccn2)cc1,"InChI=1S/C13H14N4/c1-17(2)12-8-6-11(7-9-12)15-16-13-5-3-4-10-14-13/h3-10H,1-2H3",pKaH1,4.5,25,“Mixed” constants,O5,Uncertain,K41,,,"pyridine, 2-(4-dimethylamino)phenylazo-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1130,CN(C)c1ccc(N=Nc2ccccn2)cc1,"InChI=1S/C13H14N4/c1-17(2)12-8-6-11(7-9-12)15-16-13-5-3-4-10-14-13/h3-10H,1-2H3",pKaH2,2,25,“Mixed” constants,O5,Uncertain,K41,,,"pyridine, 2-(4-dimethylamino)phenylazo-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1131,CN(C)c1ccc(N=Nc2ccncc2)cc1,"InChI=1S/C13H14N4/c1-17(2)13-5-3-11(4-6-13)15-16-12-7-9-14-10-8-12/h3-10H,1-2H3",pKaH1,5.8,25,“Mixed” constants,O5,Uncertain,K39,,,"pyridine, 4-(4-dimethylamino)phenylazo-",['manual_no_smiles'],1,,perrin,,AH,25+3, -perrin1131,CN(C)c1ccc(N=Nc2ccncc2)cc1,"InChI=1S/C13H14N4/c1-17(2)13-5-3-11(4-6-13)15-16-12-7-9-14-10-8-12/h3-10H,1-2H3",pKaH2,3.4,25,“Mixed” constants,O5,Uncertain,K39,,,"pyridine, 4-(4-dimethylamino)phenylazo-",['manual_no_smiles'],1,,perrin,,AH,25+3, -perrin1132,Cc1cncc(C)c1N(C)C,"InChI=1S/C9H14N2/c1-7-5-10-6-8(2)9(7)11(3)4/h5-6H,1-4H3",pKaH1,8.55,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1132,Cc1cncc(C)c1N(C)C,"InChI=1S/C9H14N2/c1-7-5-10-6-8(2)9(7)11(3)4/h5-6H,1-4H3",pKaH1,8.12,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1132,Cc1cncc(C)c1N(C)C,"InChI=1S/C9H14N2/c1-7-5-10-6-8(2)9(7)11(3)4/h5-6H,1-4H3",pKaH1,7.81,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1133,CNc1c(C)cncc1C,"InChI=1S/C8H12N2/c1-6-4-10-5-7(2)8(6)9-3/h4-5H,1-3H3,(H,9,10)",pKaH1,9.89,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1133,CNc1c(C)cncc1C,"InChI=1S/C8H12N2/c1-6-4-10-5-7(2)8(6)9-3/h4-5H,1-3H3,(H,9,10)",pKaH1,9.96,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1133,CNc1c(C)cncc1C,"InChI=1S/C8H12N2/c1-6-4-10-5-7(2)8(6)9-3/h4-5H,1-3H3,(H,9,10)",pKaH1,8.98,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1134,c1ccc(-c2cccc(-c3ccccn3)n2)nc1,InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H,pKaH1,4.33,0,I=0.1 and corrected to I=0 by assuming log f = -0.509z^2 I^[1/2] / (1 + I^[1/2]),O5,Uncertain,M22,,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1134,c1ccc(-c2cccc(-c3ccccn3)n2)nc1,InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H,pKaH2,2.64,0,I=0.1 and corrected to I=0 by assuming log f = -0.509z^2 I^[1/2] / (1 + I^[1/2]),O5,Uncertain,M22,,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1135,CCOc1ccncc1,"InChI=1S/C7H9NO/c1-2-9-7-3-5-8-6-4-7/h3-6H,2H2,1H3",pKaH1,6.67,20,,E3bg,Approximate,C38,,,"pyridine, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1136,CCOC(=O)c1cccnc1,"InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3",pKaH1,3.35,20,,E3bg,Approximate,C38,,,"pyridine, 3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1137,CCOC(=O)c1ccncc1,"InChI=1S/C8H9NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h3-6H,2H2,1H3",pKaH1,3.45,20,,E3bg,Approximate,C38,,,"pyridine, 4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1138,CCc1ccccn1,"InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3",pKaH1,5.89,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1138,CCc1ccccn1,"InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3",pKaH1,5.99,20,"C<10-3, I<0.015",E3bg,Approximate,C38,,,"pyridine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1138,CCc1ccccn1,"InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3",pKaH1,5.97,25,"C=10-4, acetate buffers",O5,Approximate,B130,,,"pyridine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, -perrin1139,CCc1cccnc1,"InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3",pKaH1,5.56,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1139,CCc1cccnc1,"InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3",pKaH1,5.7,20,"C=10-4, 0.05M acetate buffers",E3bg,Approximate,C38,,,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1139,CCc1cccnc1,"InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3",pKaH1,5.7,25,I between 0.0008 and 0.0057,O5,Approximate,B130,,,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, -perrin1139,CCc1cccnc1,"InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3",pKaH1,6,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1139,CCc1cccnc1,"InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3",pKaH1,5.81,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1139,CCc1cccnc1,"InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3",pKaH1,5.6,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1140,CCc1ccncc1,"InChI=1S/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H,2H2,1H3",pKaH1,5.87,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1140,CCc1ccncc1,"InChI=1S/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H,2H2,1H3",pKaH1,6.02,20,"C<10-3, I<0.015",E3bg,Approximate,C38,,,"pyridine, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1140,CCc1ccncc1,"InChI=1S/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H,2H2,1H3",pKaH1,6.02,25,"C=10-4, acetate buffers",O5,Approximate,B130,,,"pyridine, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, -perrin1141,CCc1cccnc1O,"InChI=1S/C7H9NO/c1-2-6-4-3-5-8-7(6)9/h3-5H,2H2,1H3,(H,8,9)",pKaH1,5,25,I=0.01,E3ah,Approximate,H16,,,"pyridine, 3-ethyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1142,CCc1cncc(C)c1,"InChI=1S/C8H11N/c1-3-8-4-7(2)5-9-6-8/h4-6H,3H2,1-2H3",pKaH1,6.3,,,,,G42,,,"pyridine, 3-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1143,CCc1ccc(C)nc1,"InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3",pKaH1,6.51,20,,E3bg,Approximate,C38,,,"pyridine, 3-ethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1144,CCc1cnccc1NC,"InChI=1S/C8H12N2/c1-3-7-6-10-5-4-8(7)9-2/h4-6H,3H2,1-2H3,(H,9,10)",pKaH1,10.35,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1144,CCc1cnccc1NC,"InChI=1S/C8H12N2/c1-3-7-6-10-5-4-8(7)9-2/h4-6H,3H2,1-2H3,(H,9,10)",pKaH1,9.89,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1144,CCc1cnccc1NC,"InChI=1S/C8H12N2/c1-3-7-6-10-5-4-8(7)9-2/h4-6H,3H2,1-2H3,(H,9,10)",pKaH1,9.48,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1145,CCN1CCCC=C1C,"InChI=1S/C8H15N/c1-3-9-7-5-4-6-8(9)2/h6H,3-5,7H2,1-2H3",pKaH1,11.53,25,C=0.02,E3dg,Approximate,A6,,,"pyridine, 1-ethyl-1,4,5,6-tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1146,Fc1ccccn1,InChI=1S/C5H4FN/c6-5-3-1-2-4-7-5/h1-4H,pKaH1,-0.44,25,In aq. solutions,O6,Uncertain,B127,,,"pyridine, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1147,Fc1cccnc1,InChI=1S/C5H4FN/c6-5-2-1-3-7-4-5/h1-4H,pKaH1,2.97,25,In aq. solutions,O6,Approximate,B127,,,"pyridine, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1147,Fc1cccnc1,InChI=1S/C5H4FN/c6-5-2-1-3-7-4-5/h1-4H,pKaH1,3,20,In aq. solutions,E3bg,Uncertain,C38,,,"pyridine, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.8,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N2,,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKa1,12.8,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Uncertain,N2,,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.76,25,"C=10-4, I=0.2(KNO3), ""mixed"" constants",,,C1,,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,4.13,5,C=10-4,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,4,15,C=10-4,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.84,25,C=10-4,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.76,30,C=10-4,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.57,40,C=10-4,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.42,50,C=10-4,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.25,60,C=10-4,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.761,25,Also temperatures from 5-40 deg. C,O5,,C1,,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1149,O=Cc1cccnc1,InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H,pKaH1,3.8,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N2,,,"pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1149,O=Cc1cccnc1,InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H,pKa1,13.1,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Uncertain,N2,,,"pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), -perrin1149,O=Cc1cccnc1,InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H,pKaH1,3.698,25,Results given for temperatures from 5-40 deg. C,O5,,C1,,,"pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1150,O=Cc1ccncc1,InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H,pKaH1,4.77,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N2,,,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1150,O=Cc1ccncc1,InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H,pKa1,12.2,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Uncertain,N2,,,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), -perrin1150,O=Cc1ccncc1,InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H,pKaH1,4.53,25,Also temperatures from 5-40 deg. C,O5,,C1,,,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1151,O=Cc1ncccc1O,"InChI=1S/C6H5NO2/c8-4-5-6(9)2-1-3-7-5/h1-4,9H",pKaH1,3.4,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N3,,,"pyridine, 2-formyl-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1151,O=Cc1ncccc1O,"InChI=1S/C6H5NO2/c8-4-5-6(9)2-1-3-7-5/h1-4,9H",pKa1,6.95,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N3,,,"pyridine, 2-formyl-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1152,O=Cc1ccncc1O,"InChI=1S/C6H5NO2/c8-4-5-1-2-7-3-6(5)9/h1-4,9H",pKaH1,4.05,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N3,,,"pyridine, 4-formyl-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1152,O=Cc1ccncc1O,"InChI=1S/C6H5NO2/c8-4-5-1-2-7-3-6(5)9/h1-4,9H",pKa1,6.77,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N3,,,"pyridine, 4-formyl-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1153,COc1cccnc1C=O,"InChI=1S/C7H7NO2/c1-10-7-3-2-4-8-6(7)5-9/h2-5H,1H3",pKaH1,3.89,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N3,,,"pyridine, 2-formyl-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1153,COc1cccnc1C=O,"InChI=1S/C7H7NO2/c1-10-7-3-2-4-8-6(7)5-9/h2-5H,1H3",pKa1,12.95,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Uncertain,N3,,,"pyridine, 2-formyl-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1154,COc1cnccc1C=O,"InChI=1S/C7H7NO2/c1-10-7-4-8-3-2-6(7)5-9/h2-5H,1H3",pKaH1,4.45,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N3,,,"pyridine, 4-formyl-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1154,COc1cnccc1C=O,"InChI=1S/C7H7NO2/c1-10-7-4-8-3-2-6(7)5-9/h2-5H,1H3",pKa1,11.7,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Uncertain,N3,,,"pyridine, 4-formyl-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1155,CCCCCCc1ccccn1,"InChI=1S/C11H17N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h6-7,9-10H,2-5,8H2,1H3",pKaH1,5.95,25,C=0.001,E3dg,Approximate,L50,,,"pyridine, 2-hexyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1156,NNC(=O)c1ccccn1,"InChI=1S/C6H7N3O/c7-9-6(10)5-3-1-2-4-8-5/h1-4H,7H2,(H,9,10)",pKaH2,<1,20,,E3b,Uncertain,A21,,,"pyridine, 2-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1156,NNC(=O)c1ccccn1,"InChI=1S/C6H7N3O/c7-9-6(10)5-3-1-2-4-8-5/h1-4H,7H2,(H,9,10)",pKaH1,2.86,20,,E3b,Uncertain,A21,,,"pyridine, 2-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1156,NNC(=O)c1ccccn1,"InChI=1S/C6H7N3O/c7-9-6(10)5-3-1-2-4-8-5/h1-4H,7H2,(H,9,10)",pKa1,12.27,20,,E3b,Uncertain,A21,,,"pyridine, 2-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1157,NNC(=O)c1cccnc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-2-1-3-8-4-5/h1-4H,7H2,(H,9,10)",pKaH2,1.86,20,,E3b,Uncertain,A21,,,"pyridine, 3-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1157,NNC(=O)c1cccnc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-2-1-3-8-4-5/h1-4H,7H2,(H,9,10)",pKaH1,3.29,20,,E3b,Uncertain,A21,,,"pyridine, 3-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1157,NNC(=O)c1cccnc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-2-1-3-8-4-5/h1-4H,7H2,(H,9,10)",pKa1,11.47,20,,E3b,Uncertain,A21,,,"pyridine, 3-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1158,NNC(=O)c1ccncc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",pKaH1,1.82,20,C=0.002,E3bg,Uncertain,A16,,,"pyridine, 4-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1158,NNC(=O)c1ccncc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",pKa1,3.52,20,C=0.002,E3bg,Approximate,A16,,,"pyridine, 4-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1158,NNC(=O)c1ccncc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",pKa2,10.79,20,C=0.002,E3bg,Approximate,A16,,,"pyridine, 4-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1158,NNC(=O)c1ccncc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",pKa1,3.61,21,Conductometric titration of 0.01M solution,C1,Approximate,F5,,,"pyridine, 4-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1159,Oc1ccccn1,"InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",pKaH1,0.75,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,"pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1159,Oc1ccccn1,"InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",pKa1,11.65,20,C=0.01,E3bg,Approximate,A40,,,"pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1159,Oc1ccccn1,"InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",pKaH1,1.25,25,C=0.01,E3dg,Uncertain,S87,,,"pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1159,Oc1ccccn1,"InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",pKa1,11.99,25,C=0.01,E3dg,Approximate,S87,,,"pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1160,Oc1cccnc1,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H",pKaH1,4.79,20,C=0.05,E3bg,Approximate,A50,,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1160,Oc1cccnc1,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H",pKa1,8.75,20,C=0.01,E3bg,Approximate,A40,,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1160,Oc1cccnc1,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H",pKaH1,4.8,24,C=0.04,E3bg,Approximate,J3,,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1, -perrin1160,Oc1cccnc1,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H",pKa1,8.74,24,C=0.04,E3bg,Approximate,J3,,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24+1, -perrin1160,Oc1cccnc1,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H",pKaH1,5.1,25,"I=0.1, ""mixed"" constants",O5,Uncertain,M40,,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1160,Oc1cccnc1,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H",pKa1,8.6,25,"I=0.1, ""mixed"" constants",O5,Uncertain,M40,,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1161,Oc1ccncc1,"InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)",pKaH1,3.2,20,C=0.05,E3bg,Approximate,A50,,,"pyridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1161,Oc1ccncc1,"InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)",pKa1,11.12,,C=0.01,E3bg,Approximate,A40,,,"pyridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1163,OC(c1ccccc1)(c1ccccc1)c1ccccn1,"InChI=1S/C18H15NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-14,20H",pKaH1,3.9,25,,O5,Uncertain,A80,,,"pyridine, 2-(hydroxydiphenylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1164,OCc1ncccc1O,"InChI=1S/C6H7NO2/c8-4-5-6(9)2-1-3-7-5/h1-3,8-9H,4H2",pKaH1,5,20,"C=10.4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N2,,,"pyridine, 3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1164,OCc1ncccc1O,"InChI=1S/C6H7NO2/c8-4-5-6(9)2-1-3-7-5/h1-3,8-9H,4H2",pKa1,9.07,20,"C=10.4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N2,,,"pyridine, 3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1165,OCc1ccncc1O,"InChI=1S/C6H7NO2/c8-4-5-1-2-7-3-6(5)9/h1-3,8-9H,4H2",pKaH1,5,20,"C=10.4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N2,,,"pyridine, 3-hydroxy-4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1165,OCc1ccncc1O,"InChI=1S/C6H7NO2/c8-4-5-1-2-7-3-6(5)9/h1-3,8-9H,4H2",pKa1,8.95,20,"C=10.4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N2,,,"pyridine, 3-hydroxy-4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1166,Cc1ncc(CO)c(C)c1O,"InChI=1S/C8H11NO2/c1-5-7(4-10)3-9-6(2)8(5)11/h3,10-11H,4H2,1-2H3",pKaH1,5.4,16.5,"C=10-4, as hydrochloride, I not stated",O5,Uncertain,L67,,,"pyridine, 3-hydroxy-5-hydroxymethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,16.5+0.5, -perrin1166,Cc1ncc(CO)c(C)c1O,"InChI=1S/C8H11NO2/c1-5-7(4-10)3-9-6(2)8(5)11/h3,10-11H,4H2,1-2H3",pKa1,9.98,16.5,"C=10-4, as hydrochloride, I not stated",O5,Uncertain,L67,,,"pyridine, 3-hydroxy-5-hydroxymethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,16.5+0.5, -perrin1167,Oc1ccccc1-c1ccccn1,"InChI=1S/C11H9NO/c13-11-7-2-1-5-9(11)10-6-3-4-8-12-10/h1-8,13H",pKaH1,4.19,20,,E3bg,Approximate,A52,,,"pyridine, 2-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1167,Oc1ccccc1-c1ccccn1,"InChI=1S/C11H9NO/c13-11-7-2-1-5-9(11)10-6-3-4-8-12-10/h1-8,13H",pKa1,10.64,20,,E3bg,Approximate,A52,,,"pyridine, 2-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1169,Ic1ccccn1,InChI=1S/C5H4IN/c6-5-3-1-2-4-7-5/h1-4H,pKaH1,1.82,25,In aq. HCl solutions,O6,Approximate,B127,,,"pyridine, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl -perrin1170,Ic1cccnc1,InChI=1S/C5H4IN/c6-5-2-1-3-7-4-5/h1-4H,pKaH1,3.25,25,In aq. HCl solutions,O6,Approximate,B127,,,"pyridine, 3-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl -perrin1171,Ic1ccncc1,InChI=1S/C5H4IN/c6-5-1-3-7-4-2-5/h1-4H,pKaH1,4.02,20,,O5,Approximate,S66,,,"pyridine, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1172,CC(C)c1ccccn1,"InChI=1S/C8H11N/c1-7(2)8-5-3-4-6-9-8/h3-7H,1-2H3",pKaH1,5.83,25,"C=10-4, 0.05M acetate buffers",O5,Approximate,B130,,,"pyridine, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, -perrin1173,CC(C)c1cccnc1,"InChI=1S/C8H11N/c1-7(2)8-4-3-5-9-6-8/h3-7H,1-2H3",pKaH1,5.72,25,"C=10-4, 0.05M acetate buffers",O5,Approximate,B130,,,"pyridine, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, -perrin1173,CC(C)c1cccnc1,"InChI=1S/C8H11N/c1-7(2)8-4-3-5-9-6-8/h3-7H,1-2H3",pKaH1,6.1,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1173,CC(C)c1cccnc1,"InChI=1S/C8H11N/c1-7(2)8-4-3-5-9-6-8/h3-7H,1-2H3",pKaH1,5.88,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1173,CC(C)c1cccnc1,"InChI=1S/C8H11N/c1-7(2)8-4-3-5-9-6-8/h3-7H,1-2H3",pKaH1,5.68,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1174,CC(C)c1ccncc1,"InChI=1S/C8H11N/c1-7(2)8-3-5-9-6-4-8/h3-7H,1-2H3",pKaH1,6.02,25,"C=10-4, 0.05M acetate buffers",O5,Approximate,B130,,,"pyridine, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, -perrin1175,CNc1ccncc1C(C)C,"InChI=1S/C9H14N2/c1-7(2)8-6-11-5-4-9(8)10-3/h4-7H,1-3H3,(H,10,11)",pKaH1,10.42,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-isopropyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1175,CNc1ccncc1C(C)C,"InChI=1S/C9H14N2/c1-7(2)8-6-11-5-4-9(8)10-3/h4-7H,1-3H3,(H,10,11)",pKaH1,9.98,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-isopropyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1175,CNc1ccncc1C(C)C,"InChI=1S/C9H14N2/c1-7(2)8-6-11-5-4-9(8)10-3/h4-7H,1-3H3,(H,10,11)",pKaH1,9.52,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-isopropyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1176,Sc1ccccn1,"InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",pKaH1,-1.07,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,A82,,,"pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1176,Sc1ccccn1,"InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",pKa1,10,20,C=0.01,E3bg,Approximate,A82,,,"pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1176,Sc1ccccn1,"InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",pKaH1,-1.38,not_stated,"C=8x10-5, aq. H2SO4 solutions, up to 2% in ethanol",O6,Uncertain,J18,,,"pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1176,Sc1ccccn1,"InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",pKa1,9.81,not_stated,C=0.01,E,Uncertain,J18,,,"pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1177,Sc1cccnc1,"InChI=1S/C5H5NS/c7-5-2-1-3-6-4-5/h1-4,7H",pKaH1,2.26,20,C=0.005,E3bg,Approximate,A28,,,"pyridine, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1177,Sc1cccnc1,"InChI=1S/C5H5NS/c7-5-2-1-3-6-4-5/h1-4,7H",pKa1,7.03,20,C=0.005,E3bg,Approximate,A28,,,"pyridine, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1178,Sc1ccncc1,"InChI=1S/C5H5NS/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)",pKaH1,1.48,20,"C=2.5x10-4, in aq. H2SO4 solutions",O6,Approximate,A28,,,"pyridine, 4-mercapto-",['manual_inconsistent'],1,,perrin,,AH,,H2SO4 -perrin1178,Sc1ccncc1,"InChI=1S/C5H5NS/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)",pKa1,8.86,20,C=0.01,E3bg,Approximate,A28,,,"pyridine, 4-mercapto-",['manual_inconsistent'],1,,perrin,,A,, -perrin1178,Sc1ccncc1,"InChI=1S/C5H5NS/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)",pKaH1,1.48,not_stated,"C=5x10-5, in phosphate buffer or aq. H2SO4 solution, up to 2% in ethanol","O5, O6",Uncertain,J18,,,"pyridine, 4-mercapto-",['manual_inconsistent'],1,,perrin,,AH,,H2SO4 -perrin1178,Sc1ccncc1,"InChI=1S/C5H5NS/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)",pKa1,8.65,not_stated,C=0.02,E,Uncertain,J18,,,"pyridine, 4-mercapto-",['manual_inconsistent'],1,,perrin,,A,, -perrin1179,CN1C=CC=C(S)C1,"InChI=1S/C6H9NS/c1-7-4-2-3-6(8)5-7/h2-4,8H,5H2,1H3",pKaH1,2.25,20,C=0.005,E3bg,Approximate,A28,,,"pyridine, 3-mercapto-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1180,CS(=O)(=O)Nc1ccccn1,"InChI=1S/C6H8N2O2S/c1-11(9,10)8-6-4-2-3-5-7-6/h2-5H,1H3,(H,7,8)",pKaH1,1.1,not_stated,"C=4x10-5, I not stated",O,Uncertain,J21,,,"pyridine, 2-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1180,CS(=O)(=O)Nc1ccccn1,"InChI=1S/C6H8N2O2S/c1-11(9,10)8-6-4-2-3-5-7-6/h2-5H,1H3,(H,7,8)",pKa1,8.02,not_stated,C=0.02,E,Uncertain,J21,,,"pyridine, 2-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1181,CS(=O)(=O)Nc1cccnc1,"InChI=1S/C6H8N2O2S/c1-11(9,10)8-6-3-2-4-7-5-6/h2-5,8H,1H3",pKaH1,3.43,not_stated,"C=0.04, 0.02, resp",E,Uncertain,J21,,,"pyridine, 3-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1181,CS(=O)(=O)Nc1cccnc1,"InChI=1S/C6H8N2O2S/c1-11(9,10)8-6-3-2-4-7-5-6/h2-5,8H,1H3",pKa1,7.02,not_stated,"C=0.04, 0.02, resp",E,Uncertain,J21,,,"pyridine, 3-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1182,CS(=O)(=O)Nc1ccncc1,"InChI=1S/C6H8N2O2S/c1-11(9,10)8-6-2-4-7-5-3-6/h2-5H,1H3,(H,7,8)",pKaH1,3.64,not_stated,C=0.02,E,Uncertain,J21,,,"pyridine, 4-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1182,CS(=O)(=O)Nc1ccncc1,"InChI=1S/C6H8N2O2S/c1-11(9,10)8-6-2-4-7-5-3-6/h2-5H,1H3,(H,7,8)",pKa1,9.07,not_stated,C=0.02,E,Uncertain,J21,,,"pyridine, 4-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1183,COc1ccccn1,"InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,3.06,25,C=0.01,E3bg,Approximate,M62,,,"pyridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1183,COc1ccccn1,"InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,3.25,20,C=0.01,E3bg,Approximate,A50,,,"pyridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1183,COc1ccccn1,"InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,3.4,20,C=0.01,E3bg,Approximate,C38,,,"pyridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1184,COc1cccnc1,"InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,4.91,25,,E3bg,Approximate,M62,,,"pyridine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1184,COc1cccnc1,"InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,4.84,20,"C=2x10-4, buffer conc., 0.01M",O5,Approximate,A50,,,"pyridine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1184,COc1cccnc1,"InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,4.91,20,"C=2x10-4, buffer conc., 0.01M",E3bg,Approximate,C38,,,"pyridine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1185,COc1ccncc1,"InChI=1S/C6H7NO/c1-8-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.47,25,,E3bg,Approximate,M62,,,"pyridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1185,COc1ccncc1,"InChI=1S/C6H7NO/c1-8-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.58,20,C=0.02,E3bg,Approximate,A50,,,"pyridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1185,COc1ccncc1,"InChI=1S/C6H7NO/c1-8-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.55,20,C=0.02,E3bg,Approximate,C38,,,"pyridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1186,COC(=O)c1ccccn1,"InChI=1S/C7H7NO2/c1-10-7(9)6-4-2-3-5-8-6/h2-5H,1H3",pKaH1,2.21,22,C between 0.05 and 0.1,E3bg,Approximate,G48,,,"pyridine, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1187,COc1cncc(-c2ccccc2)c1C,"InChI=1S/C13H13NO/c1-10-12(8-14-9-13(10)15-2)11-6-4-3-5-7-11/h3-9H,1-2H3",pKaH1,5,,Few details,E3bg,Uncertain,M55,,,"pyridine, 3-methoxy-4-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1188,COC(=O)c1cccnc1,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3",pKaH1,3.13,22,C between 0.05 and 0.1,E3bg,Approximate,G48,,,"pyridine, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1189,COC(=O)c1ccncc1,"InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3",pKaH1,3.26,22,C between 0.05 and 0.1,E3bg,Approximate,G48,,,"pyridine, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1190,COc1ccc(C#Cc2ccncc2)cc1,"InChI=1S/C14H11NO/c1-16-14-6-4-12(5-7-14)2-3-13-8-10-15-11-9-13/h4-11H,1H3",pKaH1,4.8,not_stated,"In phosphate buffers, up to 20% in ethanol",O5,Uncertain,K4,,,"pyridine, 4-p-methoxyphenylethynyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1191,COc1ccc(/C=C/c2ccncc2)cc1,"InChI=1S/C14H13NO/c1-16-14-6-4-12(5-7-14)2-3-13-8-10-15-11-9-13/h2-11H,1H3/b3-2+",pKaH1,6.03,not_stated,"In phosphate buffers, up to 20% in ethanol",O5,Uncertain,K4,," For pKs of all mono- and di-methylpyridines in 10% ethanol at 15 deg. C, see ref. I1","pyridine, trans-4-p-methoxystyryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1192,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.94,25,C=0.005,E3bg,Approximate,G9,," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1192,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.92,25,C=0.002 to 0.01,E3bg,Approximate,B16,," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1192,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.94,25,I=0.013,O5,Approximate,H45,," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1192,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.96,25,"C<10-3, I<0.015",O5,Approximate,A63,," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1192,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.97,20,"C<10-3, I<0.015",E3bg,Approximate,C38,," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1192,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.97,25,"C=10-4, 0.05M acetate buffers",O5,Approximate,B130,," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, -perrin1192,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.94,25,C=0.1,E3dg,Approximate,L50,," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1192,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.92,25,Insufficient details,E3b,Uncertain,P9,," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1193,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.52,25,Insufficient details,E3bg,Approximate,M62,, Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1193,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.67,24.6,I=0.013,O5,Approximate,H45,, Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1193,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.63,25,"C<10-3, I<0.015",O5,Approximate,A63,, Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1193,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.76,24,C=0.04,E3bg,Approximate,J3,, Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,24+1, -perrin1193,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.68,20,C=0.04,E3bg,Approximate,C38,, Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1193,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.68,25,"C=10-4, 0.05M acetate buffers",O5,Approximate,B130,, Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, -perrin1193,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.96,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results, Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1193,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.8,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results, Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1193,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.61,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results, Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1193,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.66,25,Insufficient details,E3b,Uncertain,P9,, Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1194,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.03,25,C=0.005,E3bg,Approximate,G9,," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1194,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.19,20,"I=0.15, concentration constant",E3bg,Approximate,H40,," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1194,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.08,25,"I=0.15, concentration constant",E3bg,Approximate,M62,," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1194,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.05,24.3,I=0.013,O5,Approximate,H45,," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1194,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,5.98,25,"C=10-4, 0.05M acetate buffers",O5,Approximate,A63,," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1194,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.05,24,C=0.04,E3bg,Approximate,J3,," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,24+1, -perrin1194,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.02,20,C=0.04,E3bg,Approximate,C38,," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1194,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.02,25,"C=10-4, 0.05M acetate buffers",O5,Approximate,B130,," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, -perrin1194,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,5.23,50,"C=10-4, 0.05M acetate buffers",E3bg,Approximate,L2,," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1194,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6,25,Insufficient details,E3b,Uncertain,P9,," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1195,CC(=O)N(C)c1ccccn1,"InChI=1S/C8H10N2O/c1-7(11)10(2)8-5-3-4-6-9-8/h3-6H,1-2H3",pKaH1,2.01,not,C=3x10-6,O,Uncertain,J19,,,"pyridine, 2-(N-methylacetamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1196,CC(=O)N(C)c1cccnc1,"InChI=1S/C8H10N2O/c1-7(11)10(2)8-4-3-5-9-6-8/h3-6H,1-2H3",pKaH1,3.52,not,C=0.01,E,Uncertain,J19,,,"pyridine, 3-(N-methylacetamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1197,CC(=O)N(C)c1ccncc1,"InChI=1S/C8H10N2O/c1-7(11)10(2)8-3-5-9-6-4-8/h3-6H,1-2H3",pKaH1,4.62,not,C=0.01,E,Uncertain,J19,,,"pyridine, 4-(N-methylacetamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1198,CNc1ccncc1,"InChI=1S/C6H8N2/c1-7-6-2-4-8-5-3-6/h2-5H,1H3,(H,7,8)",pKaH1,10.1,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1198,CNc1ccncc1,"InChI=1S/C6H8N2/c1-7-6-2-4-8-5-3-6/h2-5H,1H3,(H,7,8)",pKaH1,9.65,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1198,CNc1ccncc1,"InChI=1S/C6H8N2/c1-7-6-2-4-8-5-3-6/h2-5H,1H3,(H,7,8)",pKaH1,9.27,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1199,CNCCc1ccccn1,"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3",pKaH1,10.13,10,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1199,CNCCc1ccccn1,"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3",pKaH2,3.57,10,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1199,CNCCc1ccccn1,"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3",pKaH1,9.78,20,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1199,CNCCc1ccccn1,"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3",pKaH2,3.46,20,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1199,CNCCc1ccccn1,"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3",pKaH1,9.65,30,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1199,CNCCc1ccccn1,"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3",pKaH2,3.58,30,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1199,CNCCc1ccccn1,"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3",pKaH1,9.49,40,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1199,CNCCc1ccccn1,"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3",pKaH2,3.38,40,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1200,CNCc1ccccn1,"InChI=1S/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3",pKaH1,9.3,10,,G28,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1200,CNCc1ccccn1,"InChI=1S/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3",pKaH1,9.1,20,,G28,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1200,CNCc1ccccn1,"InChI=1S/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3",pKaH1,8.82,30,,G28,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1200,CNCc1ccccn1,"InChI=1S/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3",pKaH2,2.92,30,,G28,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1200,CNCc1ccccn1,"InChI=1S/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3",pKaH1,8.62,40,,G28,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1200,CNCc1ccccn1,"InChI=1S/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3",pKaH2,2.91,40,,G28,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1201,CN(C(=O)c1ccccc1)c1ccccn1,"InChI=1S/C13H12N2O/c1-15(12-9-5-6-10-14-12)13(16)11-7-3-2-4-8-11/h2-10H,1H3",pKaH1,1.44,not_stated,C=3x10-5,O,Uncertain,J19,,,"pyridine, 2-(N-methylbenzamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1202,CN(C(=O)c1ccccc1)c1cccnc1,"InChI=1S/C13H12N2O/c1-15(12-8-5-9-14-10-12)13(16)11-6-3-2-4-7-11/h2-10H,1H3",pKaH1,3.66,not_stated,C=9x10-5,O,Uncertain,J19,,,"pyridine, 3-(N-methylbenzamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1203,CN(C(=O)c1ccccc1)c1ccncc1,"InChI=1S/C13H12N2O/c1-15(12-7-9-14-10-8-12)13(16)11-5-3-2-4-6-11/h2-10H,1H3",pKaH1,4.68,not_stated,C=0.01,E,Uncertain,J19,,,"pyridine, 4-(N-methylbenzamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1204,CN(c1ccccn1)S(C)(=O)=O,"InChI=1S/C7H10N2O2S/c1-9(12(2,10)11)7-5-3-4-6-8-7/h3-6H,1-2H3",pKaH1,1.73,,"C=6x10-5, temp. and ionic strength not stated",O,Uncertain,J21,,,"pyridine, 2-(N-methylmethanesulphonamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1205,CN(c1cccnc1)S(C)(=O)=O,"InChI=1S/C7H10N2O2S/c1-9(12(2,10)11)7-4-3-5-8-6-7/h3-6H,1-2H3",pKaH1,3.94,not_stated,C=004,E,Uncertain,J21,,,"pyridine, 3-(N-methylmethanesulphonamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1206,CN(c1ccncc1)S(C)(=O)=O,"InChI=1S/C7H10N2O2S/c1-9(12(2,10)11)7-3-5-8-6-4-7/h3-6H,1-2H3",pKaH1,5.14,not_stated,C=0.01,E,Uncertain,J21,,,"pyridine, 4-(N-methylmethanesulphonamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1207,CNc1cccc(C)n1,"InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)",pKaH1,9.26,10,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1207,CNc1cccc(C)n1,"InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)",pKaH2,2.97,10,See ref. G28,E3bg,Uncertain,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1207,CNc1cccc(C)n1,"InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)",pKaH1,8.84,20,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1207,CNc1cccc(C)n1,"InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)",pKaH2,3.17,20,See ref. G28,E3bg,Uncertain,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1207,CNc1cccc(C)n1,"InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)",pKaH1,8.79,30,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1207,CNc1cccc(C)n1,"InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)",pKaH2,2.96,30,See ref. G28,E3bg,Uncertain,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1207,CNc1cccc(C)n1,"InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)",pKaH1,8.43,40,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1207,CNc1cccc(C)n1,"InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)",pKaH2,2.9,40,See ref. G28,E3bg,Uncertain,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1208,CNc1ccncc1C,"InChI=1S/C7H10N2/c1-6-5-9-4-3-7(6)8-2/h3-5H,1-2H3,(H,8,9)",pKaH1,10.25,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1208,CNc1ccncc1C,"InChI=1S/C7H10N2/c1-6-5-9-4-3-7(6)8-2/h3-5H,1-2H3,(H,8,9)",pKaH1,9.84,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1208,CNc1ccncc1C,"InChI=1S/C7H10N2/c1-6-5-9-4-3-7(6)8-2/h3-5H,1-2H3,(H,8,9)",pKaH1,9.43,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1209,Cc1ccnc(-c2cc(C)ccn2)c1,"InChI=1S/C12H12N2/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12/h3-8H,1-2H3",pKaH1,5.32,25,"I=0.1(KNO3), “mixed” constant",E3bg,Approximate,Y3,,,"pyridine, 4-methyl-2,2'-(4-methylpyridyl)-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1210,Cc1ccc(C#Cc2ccncc2)cc1,"InChI=1S/C14H11N/c1-12-2-4-13(5-3-12)6-7-14-8-10-15-11-9-14/h2-5,8-11H,1H3",pKaH1,4.7,not_stated,"In phosphate buffers, up to 2% in ethanol",O5,Uncertain,K4,,,"pyridine, 4-p-methylphenylethynyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1211,Cc1ccc(/C=C/c2ccncc2)cc1,"InChI=1S/C14H13N/c1-12-2-4-13(5-3-12)6-7-14-8-10-15-11-9-14/h2-11H,1H3/b7-6+",pKaH1,5.94,not_stated,"In phosphate buffers, up to 2% in ethanol",O5,Uncertain,K4,,,"pyridine, trans-4-p-methylstyryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1212,CSc1ccccn1,"InChI=1S/C6H7NS/c1-8-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,3.59,20,C=0.01,E3bg,Approximate,A28,,,"pyridine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1213,CSc1cccnc1,"InChI=1S/C6H7NS/c1-8-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,4.42,20,C=0.01,E3bg,Approximate,A28,,,"pyridine, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1214,CSc1ccncc1,"InChI=1S/C6H7NS/c1-8-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,5.94,20,C=0.01,E3bg,Approximate,A28,,,"pyridine, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1215,C=Cc1ccc(C)nc1,"InChI=1S/C8H9N/c1-3-8-5-4-7(2)9-6-8/h3-6H,1H2,2H3",pKaH1,5.67,25,"C=0.05 to 0.08, measured at 30+1 deg. C and corrected to 25 deg. C and zero ionic strength",E3bg,Approximate,P39,,,"pyridine, 2-methyl-5-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1216,O=[N+]([O-])c1cccnc1,InChI=1S/C5H4N2O2/c8-7(9)5-2-1-3-6-4-5/h1-4H,pKaH1,0.92,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,B115,,,"pyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin1216,O=[N+]([O-])c1cccnc1,InChI=1S/C5H4N2O2/c8-7(9)5-2-1-3-6-4-5/h1-4H,pKaH1,0.81,25,In aq. H2SO4 solutions,O6,Approximate,B144,,,"pyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin1216,O=[N+]([O-])c1cccnc1,InChI=1S/C5H4N2O2/c8-7(9)5-2-1-3-6-4-5/h1-4H,pKaH1,0.77,20,C=0.05,E3bg,Uncertain,B117,,,"pyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1217,O=[N+]([O-])c1cccc(-c2ccccn2)c1,InChI=1S/C11H8N2O2/c14-13(15)10-5-3-4-9(8-10)11-6-1-2-7-12-11/h1-8H,pKaH1,3.55,not_stated,"C=6x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 2-m-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1218,O=[N+]([O-])c1ccc(-c2ccccn2)cc1,InChI=1S/C11H8N2O2/c14-13(15)10-6-4-9(5-7-10)11-3-1-2-8-12-11/h1-8H,pKaH1,3.63,not_stated,"C=7x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 2-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1219,O=[N+]([O-])c1cccc(-c2ccncc2)c1,InChI=1S/C11H8N2O2/c14-13(15)11-3-1-2-10(8-11)9-4-6-12-7-5-9/h1-8H,pKaH1,4.9,not_stated,"C=2x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 4-m-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1220,O=[N+]([O-])c1ccc(-c2ccncc2)cc1,InChI=1S/C11H8N2O2/c14-13(15)11-3-1-9(2-4-11)10-5-7-12-8-6-10/h1-8H,pKaH1,4.87,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 4-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1221,O=[N+]([O-])c1ccc(C#Cc2ccncc2)cc1,InChI=1S/C13H8N2O2/c16-15(17)13-5-3-11(4-6-13)1-2-12-7-9-14-10-8-12/h3-10H,pKaH1,4.31,not_stated,"In phosphate buffers, up to 2% in ethanol",O5,Uncertain,K4,,,"pyridine, 4-p-nitrophenylethynyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1222,O=[N+]([O-])c1ccc(/C=C/c2ccccn2)cc1,InChI=1S/C13H10N2O2/c16-15(17)13-8-5-11(6-9-13)4-7-12-3-1-2-10-14-12/h1-10H/b7-4+,pKaH1,5.15,not_stated,"In phosphate buffers, up to 2% in ethanol",O5,Uncertain,K4,,,"pyridine, trans-p-nitrostyryl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, ethanol -perrin1223,CCCCCc1ccccn1,"InChI=1S/C10H15N/c1-2-3-4-7-10-8-5-6-9-11-10/h5-6,8-9H,2-4,7H2,1H3",pKaH1,6,25,C=0.005,E3dg,Approximate,L50,,,"pyridine, 2-pentyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1224,c1ccc(-c2ccccn2)cc1,InChI=1S/C11H9N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-9H,pKaH1,4.48,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, ethanol -perrin1225,c1ccc(-c2cccnc2)cc1,InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H,pKaH1,4.8,not_stated,"C=6x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, ethanol -perrin1226,c1ccc(-c2ccncc2)cc1,InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H,pKaH1,5.55,not_stated,"C=3x10-4, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, ethanol -perrin1227,c1ccc(N=Nc2ccccn2)cc1,InChI=1S/C11H9N3/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12-11/h1-9H,pKaH1,2,,,,,F23,,,"pyridine, 2-phenylazo-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1228,c1ccc(N=Nc2ccncc2)cc1,InChI=1S/C11H9N3/c1-2-4-10(5-3-1)13-14-11-6-8-12-9-7-11/h1-9H,pKaH1,3.5,,,,,F23,,,"pyridine, 4-phenylazo-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1229,C(#Cc1ccncc1)c1ccccc1,"InChI=1S/C13H9N/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13/h1-5,8-11H",pKaH1,4.62,,,O5,Uncertain,K4,,,"pyridine, 4-phenylethynyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1230,c1ccc(-c2cnc(-c3ccccn3)o2)cc1,InChI=1S/C14H10N2O/c1-2-6-11(7-3-1)13-10-16-14(17-13)12-8-4-5-9-15-12/h1-10H,pKaH1,2.31,,,O,,O10,,,"pyridine, 2-(5-phenyl-2-oxazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1231,c1ccc(-c2cnc(-c3cccnc3)o2)cc1,InChI=1S/C14H10N2O/c1-2-5-11(6-3-1)13-10-16-14(17-13)12-7-4-8-15-9-12/h1-10H,pKaH1,3.27,,,O,,O10,,,"pyridine, 3-(5-phenyl-2-oxazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1232,c1ccc(-c2cnc(-c3ccncc3)o2)cc1,InChI=1S/C14H10N2O/c1-2-4-11(5-3-1)13-10-16-14(17-13)12-6-8-15-9-7-12/h1-10H,pKaH1,4.18,,,O,,O10,,,"pyridine, 4-(5-phenyl-2-oxazolyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1233,c1ccc(CCN2CCCCC2)nc1,"InChI=1S/C12H18N2/c1-4-9-14(10-5-1)11-7-12-6-2-3-8-13-12/h2-3,6,8H,1,4-5,7,9-11H2",pKaH1,9.29,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1233,c1ccc(CCN2CCCCC2)nc1,"InChI=1S/C12H18N2/c1-4-9-14(10-5-1)11-7-12-6-2-3-8-13-12/h2-3,6,8H,1,4-5,7,9-11H2",pKaH2,3.59,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1234,c1cncc(CCN2CCCCC2)c1,"InChI=1S/C12H18N2/c1-2-8-14(9-3-1)10-6-12-5-4-7-13-11-12/h4-5,7,11H,1-3,6,8-10H2",pKaH1,8.81,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1234,c1cncc(CCN2CCCCC2)c1,"InChI=1S/C12H18N2/c1-2-8-14(9-3-1)10-6-12-5-4-7-13-11-12/h4-5,7,11H,1-3,6,8-10H2",pKaH2,4.25,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1235,c1cc(CCN2CCCCC2)ccn1,"InChI=1S/C12H18N2/c1-2-9-14(10-3-1)11-6-12-4-7-13-8-5-12/h4-5,7-8H,1-3,6,9-11H2",pKaH1,9.06,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1235,c1cc(CCN2CCCCC2)ccn1,"InChI=1S/C12H18N2/c1-2-9-14(10-3-1)11-6-12-4-7-13-8-5-12/h4-5,7-8H,1-3,6,9-11H2",pKaH2,4.68,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1236,c1ccc(CN2CCCCC2)nc1,"InChI=1S/C11H16N2/c1-4-8-13(9-5-1)10-11-6-2-3-7-12-11/h2-3,6-7H,1,4-5,8-10H2",pKaH1,8.51,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1236,c1ccc(CN2CCCCC2)nc1,"InChI=1S/C11H16N2/c1-4-8-13(9-5-1)10-11-6-2-3-7-12-11/h2-3,6-7H,1,4-5,8-10H2",pKaH2,2.61,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1237,c1cncc(CN2CCCCC2)c1,"InChI=1S/C11H16N2/c1-2-7-13(8-3-1)10-11-5-4-6-12-9-11/h4-6,9H,1-3,7-8,10H2",pKaH1,8.3,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1237,c1cncc(CN2CCCCC2)c1,"InChI=1S/C11H16N2/c1-2-7-13(8-3-1)10-11-5-4-6-12-9-11/h4-6,9H,1-3,7-8,10H2",pKaH2,3.16,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1238,c1cc(CN2CCCCC2)ccn1,"InChI=1S/C11H16N2/c1-2-8-13(9-3-1)10-11-4-6-12-7-5-11/h4-7H,1-3,8-10H2",pKaH1,7.88,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1238,c1cc(CN2CCCCC2)ccn1,"InChI=1S/C11H16N2/c1-2-8-13(9-3-1)10-11-4-6-12-7-5-11/h4-7H,1-3,8-10H2",pKaH2,3.9,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1239,c1ccc(C2CCCCN2)nc1,"InChI=1S/C10H14N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1,3,5,7,10,12H,2,4,6,8H2",pKaH1,9.1,20,"C=0.01, I=0.01 (KCl), “mixed” constants",E,Approximate,B40,,,"pyridine, 2-(2-piperidyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1239,c1ccc(C2CCCCN2)nc1,"InChI=1S/C10H14N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1,3,5,7,10,12H,2,4,6,8H2",pKaH2,~2,20,"C=0.01, I=0.01 (KCl), “mixed” constants",E,Uncertain,B40,,,"pyridine, 2-(2-piperidyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1240,CCCc1ccccn1,"InChI=1S/C8H11N/c1-2-5-8-6-3-4-7-9-8/h3-4,6-7H,2,5H2,1H3",pKaH1,5.97,25,"C=10-4, 0.05m acetate buffers",O5,Approximate,B130,,,"pyridine, 2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.44,20,"I=0.15, concentration constant",E3bg,Approximate,H38,," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.19,20,C=0.017,E3bg,Approximate,A39,," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.44,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constant",E3bg,Approximate,K61,," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+0.5, -perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.44,25,"C=0.001, I=0.1 (KCl), ""mixed"" constant",E3bg,Approximate,Y1,," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.34,25,C=0.008. Also list pK from 15 to 50 deg. C in 0.33M KCl,E3dg,Approximate,K60,," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.334,25,C=0.05. Also give plot of pK versus 1/T,E3dg,Approximate,B36,," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.38,16.5,C=0.03,E3bg,Approximate,B36,," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH2,-0.52,25,In aq. H2SO4 solutions,O6,Approximate,W23,," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1,H2SO4 -perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.54,0.8,I=0.005,E3bg,Approximate,H28,Thermodynamic quantities are derived from the results," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.46,15,I=0.005,E3bg,Approximate,H28,Thermodynamic quantities are derived from the results," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.33,25,I=0.005,E3bg,Approximate,H28,Thermodynamic quantities are derived from the results," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.26,40,I=0.005,E3bg,Approximate,H28,Thermodynamic quantities are derived from the results," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH2,-0.15,25,I=2.2 (HCl + LiCI),O,Uncertain,K62,," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1242,c1ccc(-c2cccnc2)nc1,InChI=1S/C10H8N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-8H,pKaH1,4.42,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Approximate,K61,,,"pyridine, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+0.5, -perrin1242,c1ccc(-c2cccnc2)nc1,InChI=1S/C10H8N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-8H,pKaH2,1.52,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Uncertain,K61,,,"pyridine, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+0.5, -perrin1243,c1ccc(-c2ccncc2)nc1,InChI=1S/C10H8N2/c1-2-6-12-10(3-1)9-4-7-11-8-5-9/h1-8H,pKaH1,4.77,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Approximate,K61,,,"pyridine, 2-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+0.5, -perrin1243,c1ccc(-c2ccncc2)nc1,InChI=1S/C10H8N2/c1-2-6-12-10(3-1)9-4-7-11-8-5-9/h1-8H,pKaH2,1.19,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Uncertain,K61,,,"pyridine, 2-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+0.5, -perrin1244,c1cncc(-c2cccnc2)c1,InChI=1S/C10H8N2/c1-3-9(7-11-5-1)10-4-2-6-12-8-10/h1-8H,pKaH1,4.6,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Approximate,K61,,,"pyridine, 3-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+0.5, -perrin1244,c1cncc(-c2cccnc2)c1,InChI=1S/C10H8N2/c1-3-9(7-11-5-1)10-4-2-6-12-8-10/h1-8H,pKaH2,3,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Uncertain,K61,,,"pyridine, 3-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+0.5, -perrin1245,c1cncc(-c2ccncc2)c1,InChI=1S/C10H8N2/c1-2-10(8-12-5-1)9-3-6-11-7-4-9/h1-8H,pKaH1,4.85,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Uncertain,K61,,,"pyridine, 3-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+0.5, -perrin1245,c1cncc(-c2ccncc2)c1,InChI=1S/C10H8N2/c1-2-10(8-12-5-1)9-3-6-11-7-4-9/h1-8H,pKaH2,3,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Uncertain,K61,,,"pyridine, 3-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+0.5, -perrin1246,c1cc(-c2ccncc2)ccn1,InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H,pKaH1,4.82,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Approximate,K61,,,"pyridine, 4-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1246,c1cc(-c2ccncc2)ccn1,InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H,pKaH2,3.17,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Approximate,K61,,,"pyridine, 4-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1247,c1ccc(CCN2CCCC2)nc1,"InChI=1S/C11H16N2/c1-2-7-12-11(5-1)6-10-13-8-3-4-9-13/h1-2,5,7H,3-4,6,8-10H2",pKaH1,9.39,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1247,c1ccc(CCN2CCCC2)nc1,"InChI=1S/C11H16N2/c1-2-7-12-11(5-1)6-10-13-8-3-4-9-13/h1-2,5,7H,3-4,6,8-10H2",pKaH2,3.6,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1248,c1cncc(CCN2CCCC2)c1,"InChI=1S/C11H16N2/c1-2-8-13(7-1)9-5-11-4-3-6-12-10-11/h3-4,6,10H,1-2,5,7-9H2",pKaH1,9.28,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1248,c1cncc(CCN2CCCC2)c1,"InChI=1S/C11H16N2/c1-2-8-13(7-1)9-5-11-4-3-6-12-10-11/h3-4,6,10H,1-2,5,7-9H2",pKaH2,4.28,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1249,c1cc(CCN2CCCC2)ccn1,"InChI=1S/C11H16N2/c1-2-9-13(8-1)10-5-11-3-6-12-7-4-11/h3-4,6-7H,1-2,5,8-10H2",pKaH1,9.27,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1249,c1cc(CCN2CCCC2)ccn1,"InChI=1S/C11H16N2/c1-2-9-13(8-1)10-5-11-3-6-12-7-4-11/h3-4,6-7H,1-2,5,8-10H2",pKaH2,4.65,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1250,c1ccc(CN2CCCC2)nc1,"InChI=1S/C10H14N2/c1-2-6-11-10(5-1)9-12-7-3-4-8-12/h1-2,5-6H,3-4,7-9H2",pKaH1,8.56,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1250,c1ccc(CN2CCCC2)nc1,"InChI=1S/C10H14N2/c1-2-6-11-10(5-1)9-12-7-3-4-8-12/h1-2,5-6H,3-4,7-9H2",pKaH2,2.54,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1251,c1cncc(CN2CCCC2)c1,"InChI=1S/C10H14N2/c1-2-7-12(6-1)9-10-4-3-5-11-8-10/h3-5,8H,1-2,6-7,9H2",pKaH1,8.36,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1251,c1cncc(CN2CCCC2)c1,"InChI=1S/C10H14N2/c1-2-7-12(6-1)9-10-4-3-5-11-8-10/h3-5,8H,1-2,6-7,9H2",pKaH2,3.14,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1252,c1cc(CN2CCCC2)ccn1,"InChI=1S/C10H14N2/c1-2-8-12(7-1)9-10-3-5-11-6-4-10/h3-6H,1-2,7-9H2",pKaH1,8.16,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1252,c1cc(CN2CCCC2)ccn1,"InChI=1S/C10H14N2/c1-2-8-12(7-1)9-10-3-5-11-6-4-10/h3-6H,1-2,7-9H2",pKaH2,3.38,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1253,C(=C/c1ccncc1)\c1ccccc1,InChI=1S/C13H11N/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13/h1-11H/b7-6+,pKaH1,5.92,not_stated,"In phosphate buffers, up to 2% in ethanol",O5,Uncertain,K4,,,"pyridine, trans-4-styryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1254,Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1,"InChI=1S/C11H11N3O2S/c12-9-3-5-11(6-4-9)17(15,16)14-10-2-1-7-13-8-10/h1-8,14H,12H2",pKaH1,7.89,,Corrected from 50% ethanol using calibration curve,E3bg,Uncertain,B47,,,"pyridine, 3-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,,50% ethanol -perrin1254,Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1,"InChI=1S/C11H11N3O2S/c12-9-3-5-11(6-4-9)17(15,16)14-10-2-1-7-13-8-10/h1-8,14H,12H2",pKb1,11,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"pyridine, 3-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1254,Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1,"InChI=1S/C11H11N3O2S/c12-9-3-5-11(6-4-9)17(15,16)14-10-2-1-7-13-8-10/h1-8,14H,12H2",pKb2,12.4,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"pyridine, 3-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1255,O=S(=O)(O)c1cccnc1,"InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)",pKaH1,2.9,24,C=0.04,E3bg,Approximate,J3,,,"pyridine, 3-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1, -perrin1256,CC1=CCCCN1C,"InChI=1S/C7H13N/c1-7-5-3-4-6-8(7)2/h5H,3-4,6H2,1-2H3",pKaH1,11.38,25.5,C=0.02,E3dg,Approximate,A6,,,"pyridine, 1,4,5,6-tetrahydro-1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1257,CC1=CCCCN1,"InChI=1S/C6H11N/c1-6-4-2-3-5-7-6/h4,7H,2-3,5H2,1H3",pKaH1,9.53,24,C=0.02,E3dg,Approximate,A6,," For pKs of tetra- and penta- methylpyridines in 10% ethanol at 15 deg. C, see ref. I1","pyridine, 1,4,5,6-tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1258,Cc1cc(C)c(C)nc1C,"InChI=1S/C9H13N/c1-6-5-7(2)9(4)10-8(6)3/h5H,1-4H3",pKaH1,8.19,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1258,Cc1cc(C)c(C)nc1C,"InChI=1S/C9H13N/c1-6-5-7(2)9(4)10-8(6)3/h5H,1-4H3",pKaH1,7.9,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1258,Cc1cc(C)c(C)nc1C,"InChI=1S/C9H13N/c1-6-5-7(2)9(4)10-8(6)3/h5H,1-4H3",pKaH1,7.58,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1259,CNc1c(C)c(C)nc(C)c1C,"InChI=1S/C10H16N2/c1-6-8(3)12-9(4)7(2)10(6)11-5/h1-5H3,(H,11,12)",pKaH1,10.46,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results," For pKs of trimethylpyridines in 10% ethanol at 15 deg. C, see ref. I1","pyridine, 2,3,5,6-tetramethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1259,CNc1c(C)c(C)nc(C)c1C,"InChI=1S/C10H16N2/c1-6-8(3)12-9(4)7(2)10(6)11-5/h1-5H3,(H,11,12)",pKaH1,10.07,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results," For pKs of trimethylpyridines in 10% ethanol at 15 deg. C, see ref. I1","pyridine, 2,3,5,6-tetramethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1259,CNc1c(C)c(C)nc(C)c1C,"InChI=1S/C10H16N2/c1-6-8(3)12-9(4)7(2)10(6)11-5/h1-5H3,(H,11,12)",pKaH1,9.7,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results," For pKs of trimethylpyridines in 10% ethanol at 15 deg. C, see ref. I1","pyridine, 2,3,5,6-tetramethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1260,Cc1cc(C)nc(C)c1,"InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3",pKaH1,7.43,25,C=0.005,E3bg,Approximate,G9,,,"pyridine, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1260,Cc1cc(C)nc(C)c1,"InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3",pKaH1,7.43,22,"C=0.005, I=0.005",E3dg,Approximate,P57,,,"pyridine, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2, -perrin1260,Cc1cc(C)nc(C)c1,"InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3",pKaH1,7.48,20,"C=0.005, I=0.005",E3bg,Approximate,C38,,,"pyridine, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1260,Cc1cc(C)nc(C)c1,"InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3",pKaH1,7.59,25,Purity of commercial samples found to be much lower than expected,No details,Uncertain,B126,,,"pyridine, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1261,C=Cc1ccccn1,"InChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h2-6H,1H2",pKaH1,4.98,25,C=0.01 and 0.02,E3dg,Approximate,L50,,,"pyridine, 2-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1261,C=Cc1ccccn1,"InChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h2-6H,1H2",pKaH1,4.92,25,"C=0.05 to 0.08, measured at 30+1 deg. C and corrected to 25 deg. C and zero ionic strength",E3bg,Uncertain,P39,,,"pyridine, 2-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1261,C=Cc1ccccn1,"InChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h2-6H,1H2",pKb,9.08,,No details,,Uncertain,R11,,,"pyridine, 2-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, -perrin1262,C=Cc1ccncc1,"InChI=1S/C7H7N/c1-2-7-3-5-8-6-4-7/h2-6H,1H2",pKaH1,5.62,25,"C=0.05 to 0.08, measured at 30+1 deg. C and corrected to 25 deg. C and zero ionic strength",E3bg,Uncertain,P39,,,"pyridine, 4-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1263,CC(=O)N[n+]1cc([O-])c(C)c(-c2ccccc2)c1,"InChI=1S/C14H14N2O2/c1-10-13(12-6-4-3-5-7-12)8-16(9-14(10)18)15-11(2)17/h3-9H,1-2H3,(H-,15,17,18)",pKaH1,4.1,,Few details,E3dg,Uncertain,M55,,,1-Acetylamino-3-hydroxy-4-methyl-5-phenylpyridinium N-betaine,['manual_no_smiles'],1,,perrin,,AH,, -perrin1263,CC(=O)N[n+]1cc([O-])c(C)c(-c2ccccc2)c1,"InChI=1S/C14H14N2O2/c1-10-13(12-6-4-3-5-7-12)8-16(9-14(10)18)15-11(2)17/h3-9H,1-2H3,(H-,15,17,18)",pKa1,6.3,,Few details,E3dg,Uncertain,M55,,,1-Acetylamino-3-hydroxy-4-methyl-5-phenylpyridinium N-betaine,['manual_no_smiles'],1,,perrin,,A,, -perrin1264,Cc1c([O-])c[n+](N)cc1-c1ccccc1,"InChI=1S/C12H12N2O/c1-9-11(7-14(13)8-12(9)15)10-5-3-2-4-6-10/h2-8H,13H2,1H3",pKaH1,4.9,,Few details,E3bg,Uncertain,M55,,,1-Amino-3-hydroxy-4-methyl-5-phenylpyridinium betaine,['manual_no_smiles'],1,,perrin,,AH,, -perrin1270,CC[N+](C)(CC)Cc1ccccn1.[Br-],"InChI=1S/C11H19N2.BrH/c1-4-13(3,5-2)10-11-8-6-7-9-12-11;/h6-9H,4-5,10H2,1-3H3;1H/q+1;/p-1",pKaH1,3.06,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,Diethylmethyl(2-pyridylmethyl)ammonium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1271,CCC1C=[N+](C)CC(CC)C1.[O-][Cl+3]([O-])([O-])[O-],"InChI=1S/C10H20N.ClHO4/c1-4-9-6-10(5-2)8-11(3)7-9;2-1(3,4)5/h7,9-10H,4-6,8H2,1-3H3;(H,2,3,4,5)/q+1;/p-1",pKaH1,9.47,,No details,,Uncertain,L20,,,"3,5-Diethyl-1-methyl-2,3,4,5-tetrahydropyridinium perchlorate","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1273,CO[n+]1ccc(N(C)C)cc1.[O-][Cl+3]([O-])([O-])[O-],"InChI=1S/C8H13N2O.ClHO4/c1-9(2)8-4-6-10(11-3)7-5-8;2-1(3,4)5/h4-7H,1-3H3;(H,2,3,4,5)/q+1;/p-1",pKaH1,>11,not_stated,C=0.007,E,Uncertain,G5,,,4-Dimethylamino-1-methoxypyridinium perchlorate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1274,CC[N+](C)(C)Cc1ccccn1.[Br-],"InChI=1S/C10H17N2.BrH/c1-4-12(2,3)9-10-7-5-6-8-11-10;/h5-8H,4,9H2,1-3H3;1H/q+1;/p-1",pKaH1,3.05,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,Ethyldimethyl(2-pyridylmethyl)ammonium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1276,CNc1cccc[n+]1OC.Cc1ccc(S(=O)(=O)[O-])cc1,"InChI=1S/C7H10N2O.C7H8O3S/c1-8-7-5-3-4-6-9(7)10-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,1-2H3;2-5H,1H3,(H,8,9,10)",pKaH1,>11,not_stated,C=0.009,E,Uncertain,G5,,,1-Methoxy-2-methylaminopyridinium toluene-p-sulphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1277,C[N+]1(Cc2cccnc2)CCCCC1.[Br-],"InChI=1S/C12H19N2.BrH/c1-14(8-3-2-4-9-14)11-12-6-5-7-13-10-12;/h5-7,10H,2-4,8-9,11H2,1H3;1H/q+1;/p-1",pKaH1,3.07,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,1-Methyl-1-(3-pyridylmethyl)piperidinium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1278,C[N+]1(Cc2cccnc2)CCCC1.[Br-],"InChI=1S/C11H17N2.BrH/c1-13(7-2-3-8-13)10-11-5-4-6-12-9-11;/h4-6,9H,2-3,7-8,10H2,1H3;1H/q+1;/p-1",pKaH1,3.07,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,1-Methyl-1-(3-pyridylmethyl)pyrrolidinium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1279,CCC(=O)N[n+]1cc([O-])c(C)c(-c2ccccc2)c1,"InChI=1S/C15H16N2O2/c1-3-15(19)16-17-9-13(11(2)14(18)10-17)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H-,16,18,19)",pKaH1,4.05,,Few details,E3bg,Uncertain,M55,,,1-Propionamido-3-hydroxy-4-methyl-5-phenylpyridinium N-betaine,['manual_no_smiles'],1,,perrin,,AH,, -perrin1279,CCC(=O)N[n+]1cc([O-])c(C)c(-c2ccccc2)c1,"InChI=1S/C15H16N2O2/c1-3-15(19)16-17-9-13(11(2)14(18)10-17)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H-,16,18,19)",pKa1,6.2,,Few details,E3bg,Uncertain,M55,,,1-Propionamido-3-hydroxy-4-methyl-5-phenylpyridinium N-betaine,['manual_no_smiles'],1,,perrin,,A,, -perrin1280,C[N+](C)(C)CCc1ccccn1.[Br-],"InChI=1S/C10H17N2.BrH/c1-12(2,3)9-7-10-6-4-5-8-11-10;/h4-6,8H,7,9H2,1-3H3;1H/q+1;/p-1",pKaH1,3.48,25,"C=0.01, as hydrobromide",E3bg,Uncertain,B14,,,Trimethyl(2-(2-pyridyl)ethyl)ammonium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1281,C[N+](C)(C)CCc1cccnc1.[Br-],"InChI=1S/C10H17N2.BrH/c1-12(2,3)8-6-10-5-4-7-11-9-10;/h4-5,7,9H,6,8H2,1-3H3;1H/q+1;/p-1",pKaH1,4.29,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,Trimethyl(2-(3-pyridyl)ethyl)ammonium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1282,C[N+](C)(C)Cc1ccccn1.[Br-],"InChI=1S/C9H15N2.BrH/c1-11(2,3)8-9-6-4-5-7-10-9;/h4-7H,8H2,1-3H3;1H/q+1;/p-1",pKaH1,2.63,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,Trimethyl(2-pyridylmethyl)ammonium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1283,C[N+](C)(C)Cc1cccnc1.[Br-],"InChI=1S/C9H15N2.BrH/c1-11(2,3)8-9-5-4-6-10-7-9;/h4-7H,8H2,1-3H3;1H/q+1;/p-1",pKaH1,3.04,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,Trimethyl(3-pyridylmethyl)ammonium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1284,C[N+](C)(C)Cc1ccncc1.[Br-],"InChI=1S/C9H15N2.BrH/c1-11(2,3)8-9-4-6-10-7-5-9;/h4-7H,8H2,1-3H3;1H/q+1;/p-1",pKaH1,3.18,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,Trimethyl(4-pyridylmethyl)ammonium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.59,20,C=0.02,E3bg,Approximate,M31,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, -perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.18,20,C=0.02,E3bg,Approximate,M31,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,A,, -perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.6,,C=0.02,O,,C16,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, -perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.8,,C=0.02,O,,C16,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,A,, -perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.4,25,C=0.01,E3dg,Uncertain,G16,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,A,, -perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.88,5,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, -perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.25,5,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,A,, -perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.7,15,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, -perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.21,15,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,A,, -perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.56,25,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, -perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.17,25,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,A,, -perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.51,30,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, -perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.13,30,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,A,, -perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.42,40,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, -perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.08,40,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,A,, -perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.39,50,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, -perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10,50,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,A,, -perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.38,60,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, -perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,9.91,60,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,A,, -perrin1286,CCCON=Cc1ccccn1,"InChI=1S/C9H12N2O/c1-2-7-12-11-8-9-5-3-4-6-10-9/h3-6,8H,2,7H2,1H3",pKaH1,3.56,20,C=0.005,E3bg,Approximate,M31,,,"pyridine-2-aldoxime, O-n-propyl ether-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1290,O/N=C/c1cccnc1,"InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+",pKaH1,4.07,20,C=0.01,E3bg,Approximate,M31,,,Pyridine-3-aldoxime,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1290,O/N=C/c1cccnc1,"InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+",pKa1,10.39,20,C=0.01,E3bg,Approximate,M31,,,Pyridine-3-aldoxime,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin1290,O/N=C/c1cccnc1,"InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+",pKaH1,3.94,,C=0.01,O,,C16,,,Pyridine-3-aldoxime,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1290,O/N=C/c1cccnc1,"InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+",pKa1,10.32,,C=0.01,O,,C16,,,Pyridine-3-aldoxime,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin1290,O/N=C/c1cccnc1,"InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+",pKa1,10.2,25,C=0.01,E3dg,Uncertain,G16,,,Pyridine-3-aldoxime,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin1291,CCCON=Cc1cccnc1,"InChI=1S/C9H12N2O/c1-2-6-12-11-8-9-4-3-5-10-7-9/h3-5,7-8H,2,6H2,1H3",pKaH1,4.1,20,C=0.005,E3bg,Approximate,M31,,,"pyridine-3-aldoxime, O-n-propyl ether-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1293,ON=Cc1ccncc1,"InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H",pKaH1,4.73,20,C=0.02,E3bg,Approximate,M31,,,Pyridine-4-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, -perrin1293,ON=Cc1ccncc1,"InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H",pKa1,10.03,20,C=0.02,E3bg,Approximate,M31,,,Pyridine-4-aldoxime,['manual_inconsistent'],1,,perrin,,A,, -perrin1293,ON=Cc1ccncc1,"InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H",pKaH1,4.58,,C=0.02,O,,C16,,,Pyridine-4-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, -perrin1293,ON=Cc1ccncc1,"InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H",pKa1,9.91,,C=0.02,O,,C16,,,Pyridine-4-aldoxime,['manual_inconsistent'],1,,perrin,,A,, -perrin1293,ON=Cc1ccncc1,"InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H",pKa1,10.2,25,C=0.01,E3dg,Uncertain,G16,,,Pyridine-4-aldoxime,['manual_inconsistent'],1,,perrin,,A,, -perrin1294,CCCON=Cc1ccncc1,"InChI=1S/C9H12N2O/c1-2-7-12-11-8-9-3-5-10-6-4-9/h3-6,8H,2,7H2,1H3",pKaH1,4.79,20,C=0.005,E3bg,Approximate,M31,,,"pyridine-4-aldoxime, O-n-propyl ether-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1296,[O-][n+]1ccccc1,InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H,pKaH1,0.79,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,Pyridine 1-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,24+1,H2SO4 -perrin1296,[O-][n+]1ccccc1,InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H,pKaH1,0.97,,"C=5x10-5, in aq. H2SO4 solutions",O,,F24,,,Pyridine 1-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin1296,[O-][n+]1ccccc1,InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H,pKaH1,0.56,,"C=5x10-5, in aq. H2SO4 solutions",O,,K36,,,Pyridine 1-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin1297,CC(=O)Nc1cccc[n+]1[O-],"InChI=1S/C7H8N2O2/c1-6(10)8-7-4-2-3-5-9(7)11/h2-5H,1H3,(H,8,10)",pKaH1,-0.42,not_stated,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,J20,,,"pyridine, 1-oxide, 2-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1298,CC(=O)Nc1ccc[n+]([O-])c1,"InChI=1S/C7H8N2O2/c1-6(10)8-7-3-2-4-9(11)5-7/h2-5H,1H3,(H,8,10)",pKaH1,0.99,not_stated,C=7x10-5,O,Uncertain,J20,,,"pyridine, 1-oxide, 3-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1299,CC(=O)Nc1cc[n+]([O-])cc1,"InChI=1S/C7H8N2O2/c1-6(10)8-7-2-4-9(11)5-3-7/h2-5H,1H3,(H,8,10)",pKaH1,1.59,not_stated,C=8x10-5,O,Uncertain,J20,,,"pyridine, 1-oxide, 4-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1300,Nc1cccc[n+]1[O-],"InChI=1S/C5H6N2O/c6-5-3-1-2-4-7(5)8/h1-4H,6H2",pKaH1,2.67,not_stated,C=0.1,E,Uncertain,G5,,,"pyridine, 1-oxide, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1301,Nc1ccc[n+]([O-])c1,"InChI=1S/C5H6N2O/c6-5-2-1-3-7(8)4-5/h1-4H,6H2",pKaH1,1.47,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,"pyridine, 1-oxide, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 -perrin1301,Nc1ccc[n+]([O-])c1,"InChI=1S/C5H6N2O/c6-5-2-1-3-7(8)4-5/h1-4H,6H2",pKaH2,-2.1,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,J3,,,"pyridine, 1-oxide, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 -perrin1302,Nc1cc[n+]([O-])cc1,"InChI=1S/C5H6N2O/c6-5-1-3-7(8)4-2-5/h1-4H,6H2",pKaH1,3.59,24,C=0.04,E3bg,Approximate,J3,,,"pyridine, 1-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1, -perrin1302,Nc1cc[n+]([O-])cc1,"InChI=1S/C5H6N2O/c6-5-1-3-7(8)4-2-5/h1-4H,6H2",pKaH1,3.69,not_stated,C=0.008,E,Uncertain,G5,,,"pyridine, 1-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1302,Nc1cc[n+]([O-])cc1,"InChI=1S/C5H6N2O/c6-5-1-3-7(8)4-2-5/h1-4H,6H2",pKaH1,3.54,,C=0.008,O,,H50,,,"pyridine, 1-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1302,Nc1cc[n+]([O-])cc1,"InChI=1S/C5H6N2O/c6-5-1-3-7(8)4-2-5/h1-4H,6H2",pKaH2,-6.27,,C=0.008,O,,H50,,,"pyridine, 1-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1303,Nc1cccc(-c2cccc[n+]2[O-])c1,"InChI=1S/C11H10N2O/c12-10-5-3-4-9(8-10)11-6-1-2-7-13(11)14/h1-8H,12H2",pKaH1,3.92,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 2-m-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1303,Nc1cccc(-c2cccc[n+]2[O-])c1,"InChI=1S/C11H10N2O/c12-10-5-3-4-9(8-10)11-6-1-2-7-13(11)14/h1-8H,12H2",pKaH2,0.2,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 2-m-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1304,Nc1ccc(-c2cccc[n+]2[O-])cc1,"InChI=1S/C11H10N2O/c12-10-6-4-9(5-7-10)11-3-1-2-8-13(11)14/h1-8H,12H2",pKaH1,3.82,not_stated,"C=6x10-5, 3x10-5, resp., in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 2-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1304,Nc1ccc(-c2cccc[n+]2[O-])cc1,"InChI=1S/C11H10N2O/c12-10-6-4-9(5-7-10)11-3-1-2-8-13(11)14/h1-8H,12H2",pKaH2,0.25,not_stated,"C=6x10-5, 3x10-5, resp., in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 2-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1305,Nc1ccc(-c2cc[n+]([O-])cc2)cc1,"InChI=1S/C11H10N2O/c12-11-3-1-9(2-4-11)10-5-7-13(14)8-6-10/h1-8H,12H2",pKaH1,3.64,not_stated,"C=4x10-5, in phosphate buffers, up to 2% ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 4-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,2% ethanol -perrin1306,O=C(Nc1cccc[n+]1[O-])c1ccccc1,"InChI=1S/C12H10N2O2/c15-12(10-6-2-1-3-7-10)13-11-8-4-5-9-14(11)16/h1-9H,(H,13,15)",pKaH1,-0.44,not_stated,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,J20,,,"pyridine, 1-oxide, 2-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1307,[O-][n+]1ccc(OCc2ccccc2)cc1,"InChI=1S/C12H11NO2/c14-13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11/h1-9H,10H2",pKaH1,1.99,not_stated,C=0.1,E,Uncertain,G5,,,"pyridine, 1-oxide, 4-benzyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1308,[O-][n+]1ccccc1SCc1ccccc1,"InChI=1S/C12H11NOS/c14-13-9-5-4-8-12(13)15-10-11-6-2-1-3-7-11/h1-9H,10H2",pKaH1,-0.23,not_stated,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,J20,,,"pyridine, 1-oxide, 2-benzylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1309,[O-][n+]1ccc(SCc2ccccc2)cc1,"InChI=1S/C12H11NOS/c14-13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11/h1-9H,10H2",pKaH1,2.09,not_stated,C=3x10-5,O,Uncertain,J20,,,"pyridine, 1-oxide, 4-benzylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1310,CCCCOC(=O)c1ccc[n+]([O-])c1,"InChI=1S/C10H13NO3/c1-2-3-7-14-10(12)9-5-4-6-11(13)8-9/h4-6,8H,2-3,7H2,1H3",pKaH1,0.03,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,"pyridine, 1-oxide, 3-butoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 -perrin1311,O=C(O)c1ccc[n+]([O-])c1,"InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)",pKaH1,0.09,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,"pyridine, 1-oxide, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 -perrin1311,O=C(O)c1ccc[n+]([O-])c1,"InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)",pKaH1,0.74,,"C=5x10-5, in aq. H2SO4 solutions",O,,F24,,,"pyridine, 1-oxide, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1311,O=C(O)c1ccc[n+]([O-])c1,"InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)",pKa1,3.17,,"C=5x10-5, in aq. H2SO4 solutions",O,,F24,,,"pyridine, 1-oxide, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,H2SO4 -perrin1311,O=C(O)c1ccc[n+]([O-])c1,"InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)",pKa1,2.73,,No details given,E3b,Uncertain,J2,,,"pyridine, 1-oxide, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1312,O=C(O)c1cc[n+]([O-])cc1,"InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)",pKaH1,-0.48,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,"pyridine, 1-oxide, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 -perrin1312,O=C(O)c1cc[n+]([O-])cc1,"InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)",pKa1,2.86,,No details given,E3b,Uncertain,J2,,,"pyridine, 1-oxide, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1313,CN(C)c1cccc[n+]1[O-],"InChI=1S/C7H10N2O/c1-8(2)7-5-3-4-6-9(7)10/h3-6H,1-2H3",pKaH1,2.27,not_stated,I=0.01,E,Uncertain,G5,,,"pyridine, 1-oxide, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1314,CN(C)c1cc[n+]([O-])cc1,"InChI=1S/C7H10N2O/c1-8(2)7-3-5-9(10)6-4-7/h3-6H,1-2H3",pKaH1,3.88,not_stated,,E,Uncertain,G5,,,"pyridine, 1-oxide, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1315,CCOc1cccc[n+]1[O-],"InChI=1S/C7H9NO2/c1-2-10-7-5-3-4-6-8(7)9/h3-6H,2H2,1H3",pKaH1,1.18,not_stated,C=7x10-5,O,Uncertain,G5,,,"pyridine, 1-oxide, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1316,[O-][n+]1ccccc1O,"InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H",pKaH1,-0.8,not_stated,C=10-4,O,Uncertain,G5,,,"pyridine, 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1316,[O-][n+]1ccccc1O,"InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H",pKa1,5.99,not_stated,C=0.01,E,Uncertain,G5,,,"pyridine, 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1316,[O-][n+]1ccccc1O,"InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H",pKaH1,-0.62,20,C=0.01,O6,Approximate,A52,,,"pyridine, 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1316,[O-][n+]1ccccc1O,"InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H",pKa1,5.97,20,C=0.01,E3bg,Approximate,A52,,,"pyridine, 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1317,[O-][n+]1ccc(O)cc1,"InChI=1S/C5H5NO2/c7-5-1-3-6(8)4-2-5/h1-4,7H",pKaH1,2.3,24,C=0.04,E3bg,Approximate,J3,,,"pyridine, 1-oxide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1, -perrin1317,[O-][n+]1ccc(O)cc1,"InChI=1S/C5H5NO2/c7-5-1-3-6(8)4-2-5/h1-4,7H",pKaH1,2.45,not_stated,C=0.1,E,Uncertain,G5,,,"pyridine, 1-oxide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1317,[O-][n+]1ccc(O)cc1,"InChI=1S/C5H5NO2/c7-5-1-3-6(8)4-2-5/h1-4,7H",pKa1,5.76,,No details given,E3b,Uncertain,J2,,,"pyridine, 1-oxide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1318,[O-][n+]1ccccc1S,"InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H",pKaH1,<0.5,20,,E3bg,Uncertain,A52,,,"pyridine, 1-oxide, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1318,[O-][n+]1ccccc1S,"InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H",pKa1,4.58,20,,E3bg,Approximate,A52,,,"pyridine, 1-oxide, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), -perrin1319,COc1cccc[n+]1[O-],"InChI=1S/C6H7NO2/c1-9-6-4-2-3-5-7(6)8/h2-5H,1H3",pKaH1,1.23,not_stated,C=7x10-5,O,Uncertain,G5,,,"pyridine, 1-oxide, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1320,COc1cc[n+]([O-])cc1,"InChI=1S/C6H7NO2/c1-9-6-2-4-7(8)5-3-6/h2-5H,1H3",pKaH1,2.05,not_stated,C=0.1,E,Uncertain,G5,,,"pyridine, 1-oxide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1321,Cc1ccc[n+]([O-])c1,"InChI=1S/C6H7NO/c1-6-3-2-4-7(8)5-6/h2-5H,1H3",pKaH1,1.08,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,"pyridine, 1-oxide, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 -perrin1322,Cc1cc[n+]([O-])cc1,"InChI=1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3",pKaH1,1.29,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,"pyridine, 1-oxide, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 -perrin1323,CC(=O)N(C)c1cccc[n+]1[O-],"InChI=1S/C8H10N2O2/c1-7(11)9(2)8-5-3-4-6-10(8)12/h3-6H,1-2H3",pKaH1,-1.02,not_stated,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,J20,,,"pyridine, 1-oxide, 2-(N-methylacetamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1324,CC(=O)N(C)c1cc[n+]([O-])cc1,"InChI=1S/C8H10N2O2/c1-7(11)9(2)8-3-5-10(12)6-4-8/h3-6H,1-2H3",pKaH1,1.36,not_stated,C=9x10-5,O,Uncertain,J20,,,"pyridine, 1-oxide, 4-(N-methylacetamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1325,CNc1cccc[n+]1[O-],"InChI=1S/C6H8N2O/c1-7-6-4-2-3-5-8(6)9/h2-5,7H,1H3",pKaH1,2.61,not_stated,C=0.009,E,Uncertain,G5,,,"pyridine, 1-oxide, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1326,CNc1cc[n+]([O-])cc1,"InChI=1S/C6H8N2O/c1-7-6-2-4-8(9)5-3-6/h2-5,7H,1H3",pKaH1,3.85,not_stated,C=0.007,E,Uncertain,G5,,,"pyridine, 1-oxide, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1327,CN(C(=O)c1ccccc1)c1cccc[n+]1[O-],"InChI=1S/C13H12N2O2/c1-14(12-9-5-6-10-15(12)17)13(16)11-7-3-2-4-8-11/h2-10H,1H3",pKaH1,-1.39,not_stated,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,J20,,,"pyridine, 1-oxide, 2-(N-methylbenzamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1328,CN(C(=O)c1ccccc1)c1cc[n+]([O-])cc1,"InChI=1S/C13H12N2O2/c1-14(12-7-9-15(17)10-8-12)13(16)11-5-3-2-4-6-11/h2-10H,1H3",pKaH1,1.7,not_stated,C=8x10-5,O,Uncertain,J20,,,"pyridine, 1-oxide, 4-(N-methylbenzamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1329,O=[N+]([O-])c1cc[n+]([O-])cc1,InChI=1S/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,pKaH1,-1.7,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,J3,,,"pyridine, 1-oxide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 -perrin1330,O=[N+]([O-])c1cccc(-c2cccc[n+]2[O-])c1,InChI=1S/C11H8N2O3/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16/h1-8H,pKaH1,0.26,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 2-m-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1331,O=[N+]([O-])c1ccc(-c2cccc[n+]2[O-])cc1,InChI=1S/C11H8N2O3/c14-12-8-2-1-3-11(12)9-4-6-10(7-5-9)13(15)16/h1-8H,pKaH1,0.28,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 2-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1332,O=[N+]([O-])c1cccc(-c2ccc[n+]([O-])c2)c1,InChI=1S/C11H8N2O3/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8H,pKaH1,0.47,not_stated,"C=2x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 3-m-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1333,O=[N+]([O-])c1cccc(-c2cc[n+]([O-])cc2)c1,InChI=1S/C11H8N2O3/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15)16/h1-8H,pKaH1,0.58,not_stated,"C=2x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 4-m-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1333a,O=[N+]([O-])c1ccc(-c2cc[n+]([O-])cc2)cc1,InChI=1S/C11H8N2O3/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,pKaH1,0.58,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 4-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1334,[O-][n+]1ccccc1-c1ccccc1,InChI=1S/C11H9NO/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,pKaH1,0.77,not_stated,"C=5x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1335,[O-][n+]1cccc(-c2ccccc2)c1,InChI=1S/C11H9NO/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,pKaH1,0.74,not_stated,"C=2x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1336,[O-][n+]1ccc(-c2ccccc2)cc1,InChI=1S/C11H9NO/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,pKaH1,0.83,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin1337,c1cc[nH]c1,InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H,pKaH1,-3.8,,Using special acidity function based on methylpyrroles,O6,Uncertain,C25a,, Other measurements: N5,Pyrrole,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1337,c1cc[nH]c1,InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H,pKa1,16.5,,Taking pK=16 for methanol,O,Very uncertain,M3,, Other measurements: N5,Pyrrole,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,,for methanol -perrin1338,NCc1ccc[nH]1,"InChI=1S/C5H8N2/c6-4-5-2-1-3-7-5/h1-3,7H,4,6H2",pKb,5.05,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrole, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin1339,O=C(O)c1ccc[nH]1,"InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)",pKb1,12.52,,,E3bh,Uncertain,M1,,,"pyrrole, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin1339,O=C(O)c1ccc[nH]1,"InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)",pKa1,4.38,,,E3bh,Uncertain,M1,,,"pyrrole, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1340,Cc1c[nH]c(C)c1,"InChI=1S/C6H9N/c1-5-3-6(2)7-4-5/h3-4,7H,1-2H3",pKaH1,1.98,,Insufficient details,O5,Uncertain,A3,,,"pyrrole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1340,Cc1c[nH]c(C)c1,"InChI=1S/C6H9N/c1-5-3-6(2)7-4-5/h3-4,7H,1-2H3",pKaH1,2.55,,Insufficient details,O2,Uncertain,C25a,,,"pyrrole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1340a,Cc1ccc(C)[nH]1,"InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3",pKaH1,-0.71,,,O6,Uncertain,C25a,,,"pyrrole, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1340b,Cc1c[nH]cc1C,"InChI=1S/C6H9N/c1-5-3-7-4-6(5)2/h3-4,7H,1-2H3",pKaH1,0.66,,,O2,Uncertain,C25a,,,"pyrrole, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1341,CCc1c(C)c[nH]c1C,"InChI=1S/C8H13N/c1-4-8-6(2)5-9-7(8)3/h5,9H,4H2,1-3H3",pKaH1,3.54,,Insufficient details,O5,Uncertain,A3,,,"pyrrole, 3-ethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1341a,Cn1cccc1,"InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3",pKaH1,-2.9,,Using special acidity function based on methylpyrroles,O6,Uncertain,C25a,,,"pyrrole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1341b,Cc1ccc[nH]1,"InChI=1S/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H3",pKaH1,-0.21,,,O6,Uncertain,C25a,,,"pyrrole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1341c,Cc1cc[nH]c1,"InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3",pKaH1,-1,,,O6,Uncertain,C25a,,,"pyrrole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1342,Cc1[nH]c(C)c(C)c1C,"InChI=1S/C8H13N/c1-5-6(2)8(4)9-7(5)3/h9H,1-4H3",pKaH1,3.77,,Insufficient details,O5,Uncertain,A3,,,"pyrrole, 2,3,4,5-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1343,Cc1ccc(C)n1C,"InChI=1S/C7H11N/c1-6-4-5-7(2)8(6)3/h4-5H,1-3H3",pKaH1,-0.24,,,O6,Uncertain,C25a,,,"pyrrole, 1,2,5 trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1343a,Cc1c[nH]c(C)c1C,"InChI=1S/C7H11N/c1-5-4-8-7(3)6(5)2/h4,8H,1-3H3",pKaH1,3.94,,Insufficient details,O5,Uncertain,A3,,,"pyrrole, 2,3,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1343b,Cc1cc(C)c(C)[nH]1,"InChI=1S/C7H11N/c1-5-4-6(2)8-7(5)3/h4,8H,1-3H3",pKaH1,2,,,O2,Uncertain,C25a,,,"pyrrole, 2,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1344,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,11.27,25,C=0.001 to 0.01,E3b,Approximate,S39,,,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1344,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,11.08,35,C=0.001 to 0.01,E3b,Approximate,S39,,,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1344,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,10.96,25.6,I=0.005,O5,Approximate,P37,,,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1344,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,11.1,,No details,,Uncertain,M26,,,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1344,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,11.22,,No details,,Uncertain,H6,,,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1344,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKb,2.89,,No details of temp. or concn,"E, h",Uncertain,C53,,,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, -perrin1345,NC1CC(=O)NC1=O,"InChI=1S/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)",pKaH1,5.9,,No details,E3bg,Uncertain,S63,,,"pyrrolidine, 3-amino-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1345,NC1CC(=O)NC1=O,"InChI=1S/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)",pKa1,9,,No details,E3bg,Uncertain,S63,,,"pyrrolidine, 3-amino-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1346,NCCN1CCCC1,InChI=1S/C6H14N2/c7-3-6-8-4-1-2-5-8/h1-7H2,pKaH1,9.74,30,See ref. G28,E3bg,Approximate,R12,,,"pyrroidine, 1-(2-aminoethyl)-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1346,NCCN1CCCC1,InChI=1S/C6H14N2/c7-3-6-8-4-1-2-5-8/h1-7H2,pKaH2,6.56,30,See ref. G28,E3bg,Approximate,R12,,,"pyrroidine, 1-(2-aminoethyl)-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1347,c1ccc(CN2CCCC2)cc1,"InChI=1S/C11H15N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-3,6-7H,4-5,8-10H2",pKb,4.49,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrolidine, 1-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, -perrin1348,c1ccc(CC2CCCN2)cc1,"InChI=1S/C11H15N/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h1-3,5-6,11-12H,4,7-9H2",pKaH1,10.31,25,C=0.02,E3dh,Approximate,S69,,,"pyrrolidine, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1349,CCCCN1CCCC1,"InChI=1S/C8H17N/c1-2-3-6-9-7-4-5-8-9/h2-8H2,1H3",pKb,3.64,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrolidine, 1-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin1350,CCCCN1CCCC1C,"InChI=1S/C9H19N/c1-3-4-7-10-8-5-6-9(10)2/h9H,3-8H2,1-2H3",pKaH1,10.61,27,C=0.02,E3dg,Approximate,A6,,,"pyrrolidine, 1-n-butyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1351,CCCCC1CCCN1C,"InChI=1S/C9H19N/c1-3-4-6-9-7-5-8-10(9)2/h9H,3-8H2,1-2H3",pKaH1,10.2,25,C=0.02,E3dg,Approximate,A6,,,"pyrrolidine, 2-n-butyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1351,CCCCC1CCCN1C,"InChI=1S/C9H19N/c1-3-4-6-9-7-5-8-10(9)2/h9H,3-8H2,1-2H3",pKb,4.22,,No details of temp. or concn,E3bh,Uncertain,C52,,,"pyrrolidine, 2-n-butyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin1352,NC(=O)C1CCCN1,"InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)",pKaH1,8.82,not_stated,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,"pyrrolidine, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1353,Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1,"InChI=1S/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2",pKaH1,8.77,25,"C between 0.002 and 0.01, as phosphate",E3bg,Uncertain,L54,,,"pyrrolidine, 1-(4-p-chlorophenyl)-3-phenyl)but-2-enyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1354,N#CCN1CCCC1,"InChI=1S/C6H10N2/c7-3-6-8-4-1-2-5-8/h1-2,4-6H2",pKaH1,4.8,,No details given,,Uncertain,M26,,,"pyrrolidine, 1-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1355,C1CCC(N2CCCC2)CC1,"InChI=1S/C10H19N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h10H,1-9H2",pKb,3.3,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrolidine, 1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, -perrin1356,C1CCC(C2CCCN2)CC1,"InChI=1S/C10H19N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h9-11H,1-8H2",pKaH1,10.76,25,C=0.02,E3dh,Approximate,S69,,,"pyrrolidine, 2-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1357,CC1CCCN1C,"InChI=1S/C6H13N/c1-6-4-3-5-7(6)2/h6H,3-5H2,1-2H3",pKaH1,10.2,26,C=0.02,E3dg,Approximate,A6,,,"pyrrolidine, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1357,CC1CCCN1C,"InChI=1S/C6H13N/c1-6-4-3-5-7(6)2/h6H,3-5H2,1-2H3",pKb,4.22,,No details of temp. or concn,E3dh,Uncertain,C52,,,"pyrrolidine, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin1358,CN(C)CCN1CCCC1,"InChI=1S/C8H18N2/c1-9(2)7-8-10-5-3-4-6-10/h3-8H2,1-2H3",pKaH1,9.439,25,"C~0.03, I=0.04 to 0.2","E3bg, R4",Approximate,F36,,,"pyrrolidine, 1-(2-dimethylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1358,CN(C)CCN1CCCC1,"InChI=1S/C8H18N2/c1-9(2)7-8-10-5-3-4-6-10/h3-8H2,1-2H3",pKaH2,5.977,25,"C~0.03, I=0.04 to 0.2","E3bg, R4",Approximate,F36,,,"pyrrolidine, 1-(2-dimethylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1359,CCC1CCCN1,"InChI=1S/C6H13N/c1-2-6-4-3-5-7-6/h6-7H,2-5H2,1H3",pKb,3.57,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrolidine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,B,, -perrin1360,CCN1CCCC1C,"InChI=1S/C7H15N/c1-3-8-6-4-5-7(8)2/h7H,3-6H2,1-2H3",pKaH1,10.56,27,C=0.02,E3dg,Approximate,A6,,,"pyrrolidine, 1-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1361,CCC1CCCN1C,"InChI=1S/C7H15N/c1-3-7-5-4-6-8(7)2/h7H,3-6H2,1-2H3",pKb,4.22,,No details of temp. or concn,E3dh,Uncertain,C52,,,"pyrrolidine, 2-ethyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, -perrin1362,OC(CN1CCCC1)CN1CCCC1,"InChI=1S/C11H22N2O/c14-11(9-12-5-1-2-6-12)10-13-7-3-4-8-13/h11,14H,1-10H2",pKaH1,9.73,25,C=0.005,E3bg,Approximate,G8,,,"pyrrolidine, 1-(2-hydroxy-3-pyrrolidin-1-yl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1362,OC(CN1CCCC1)CN1CCCC1,"InChI=1S/C11H22N2O/c14-11(9-12-5-1-2-6-12)10-13-7-3-4-8-13/h11,14H,1-10H2",pKaH2,7.75,25,C=0.005,E3bg,Approximate,G8,,,"pyrrolidine, 1-(2-hydroxy-3-pyrrolidin-1-yl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1363,COc1ccc(C2CCCN2C)cc1,"InChI=1S/C12H17NO/c1-13-9-3-4-12(13)10-5-7-11(14-2)8-6-10/h5-8,12H,3-4,9H2,1-2H3",pKb,5.1,,No details of temp. or concn,E3dh,Uncertain,C52,,,"pyrrolidine, 2-(p-methoxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin1364,CN1CCCC1,"InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3",pKaH1,10.32,25,C=0.02,E3dh,Approximate,A6,,,"pyrrolidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1364,CN1CCCC1,"InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3",pKaH1,10.46,25,C=0.001 to 0.01,E3bg,Approximate,S39,,,"pyrrolidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1364,CN1CCCC1,"InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3",pKb,3.82,,No details of temp. or concn,E3dh,Uncertain,C52,,,"pyrrolidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, -perrin1365,CN1CCCC1c1ccccc1,"InChI=1S/C11H15N/c1-12-9-5-8-11(12)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3",pKb,5.2,,No details of temp. or concn,E3dh,Uncertain,C52,,,"pyrrolidine, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin1366,CCCC1CCCN1C,"InChI=1S/C8H17N/c1-3-5-8-6-4-7-9(8)2/h8H,3-7H2,1-2H3",pKb,4.22,,No details of temp. or concn,E3dh,Uncertain,C52,,,"pyrrolidine, 1-methyl-2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,8.13,0,C=0.05 to 0.1,E3bg,Approximate,F28,," Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.55,0,"C=0.5 to 1, “mixed” constant",E3bg,Uncertain,F28,," Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,7.94,25,C=0.05 to 0.1,E3bg,Approximate,F28,," Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.41,25,"C=0.5 to 1, “mixed” constant",E3bg,Uncertain,F28,," Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,7.65,40,C=0.05 to 0.1,E3bg,Approximate,F28,," Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.22,40,"C=0.5 to 1, “mixed” constant",E3bg,Uncertain,F28,," Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKb,6.05,,No details of temp. or concn,"E, h",Uncertain,C53,," Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,B,, -perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,8.04,15,C=0.025 to 0.05,O2,Uncertain,K47,," Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.24,15,C=0.025 to 0.05,O2,Uncertain,K47,," Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,7.37,24,pH-dependence of distribution between t-amyl alcohol and water,,Uncertain,B6,," Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,24+2, -perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,8,not_stated,C=0.008,E3bg,Uncertain,N69,," Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,7.66,26,"C=1.33, “mixed” constants",E3bh,Uncertain,L60,," Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,2.87,26,"C=1.33, “mixed” constants",E3bh,Uncertain,L60,," Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1368,c1ccc(N2CCCC2)cc1,"InChI=1S/C10H13N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-3,6-7H,4-5,8-9H2",pKb,9.7,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrolidine, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, -perrin1369,c1ccc(C2CCCN2)cc1,"InChI=1S/C10H13N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-3,5-6,10-11H,4,7-8H2",pKb,4.4,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrolidine, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,B,, -perrin1370,C1CCN(CCN2CCCC2)C1,InChI=1S/C10H20N2/c1-2-6-11(5-1)9-10-12-7-3-4-8-12/h1-10H2,pKaH1,9.47,25,C=0.005,E3bg,Approximate,G8,,,"pyrrolidine, 1-(2-pyrrolidin-1-yl)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1370,C1CCN(CCN2CCCC2)C1,InChI=1S/C10H20N2/c1-2-6-11(5-1)9-10-12-7-3-4-8-12/h1-10H2,pKaH2,6.3,25,C=0.005,E3bg,Approximate,G8,,,"pyrrolidine, 1-(2-pyrrolidin-1-yl)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1372,c1csc(C2CCCN2)c1,"InChI=1S/C8H11NS/c1-3-7(9-5-1)8-4-2-6-10-8/h2,4,6-7,9H,1,3,5H2",pKaH1,9.35,not_stated,T and C not stated,E3dh,Uncertain,K33,,,"pyrrolidine, 2-(2-thienyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1373,Cc1ccc(N2CCCC2)cc1,"InChI=1S/C11H15N/c1-10-4-6-11(7-5-10)12-8-2-3-9-12/h4-7H,2-3,8-9H2,1H3",pKb,9.3,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrolidine, 1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin1374,Cc1ccc(C2CCCN2)cc1,"InChI=1S/C11H15N/c1-9-4-6-10(7-5-9)11-3-2-8-12-11/h4-7,11-12H,2-3,8H2,1H3",pKaH1,9.95,25,C=0.02,E3dh,Approximate,S69,,,"pyrrolidine, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1378,CC1C=[N+](C)CC1C.[O-][Cl+3]([O-])([O-])[O-],"InChI=1S/C7H14N.ClHO4/c1-6-4-8(3)5-7(6)2;2-1(3,4)5/h4,6-7H,5H2,1-3H3;(H,2,3,4,5)/q+1;/p-1",pKaH1,9.6,,No details,,Uncertain,L17,,,"1,3,4-Trimethyl-1-pyrrolinium, perchlorate-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1379,C1=C(Cc2ccccc2)NCC1,"InChI=1S/C11H13N/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h1-3,5-7,12H,4,8-9H2",pKaH1,7.06,25,"C=0.02, potential drifted steadily",E3dh,Uncertain,S69,,,"2-Pyrroline, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1380,CCCCC1=CCCN1C,"InChI=1S/C9H17N/c1-3-4-6-9-7-5-8-10(9)2/h7H,3-6,8H2,1-2H3",pKaH1,11.84,26,C=0.02,E3dg,Approximate,A6,,,"2-Pyrroline, 2-n-butyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1381,C1=C(C2CCCCC2)NCC1,"InChI=1S/C10H17N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h7,9,11H,1-6,8H2",pKaH1,7.91,25,C=0.02,E3dg,Approximate,S69,,,"2-Pyrroline, 2-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1382,CC1=CCCN1C,"InChI=1S/C6H11N/c1-6-4-3-5-7(6)2/h4H,3,5H2,1-2H3",pKaH1,11.9,25,C=0.02,E3dg,Approximate,A6,,,"2-Pyrroline, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1383,CCC1=CCCN1,"InChI=1S/C6H11N/c1-2-6-4-3-5-7-6/h4,7H,2-3,5H2,1H3",pKb,6.57,,No details of temp. or concn,"E, h",Uncertain,C53,,,"2-Pyrroline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin1383,CCC1=CCCN1,"InChI=1S/C6H11N/c1-2-6-4-3-5-7-6/h4,7H,2-3,5H2,1H3",pKa1,7.87,25,C=0.02,E3dg,Approximate,A6,,,"2-Pyrroline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1384,CCN1CCC=C1C,"InChI=1S/C7H13N/c1-3-8-6-4-5-7(8)2/h5H,3-4,6H2,1-2H3",pKaH1,11.84,27,C=0.02,E3dg,Approximate,A6,,,"2-Pyrroline, 1-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1385,C1=C(c2ccccc2)NCC1,"InChI=1S/C10H11N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-3,5-7,11H,4,8H2",pKaH1,6.69 to 6.84,25,C=0.02,E3dg,Uncertain,S69,,,"2-Pyrroline, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1386,Cc1ccc(C2=CCCN2)cc1,"InChI=1S/C11H13N/c1-9-4-6-10(7-5-9)11-3-2-8-12-11/h3-7,12H,2,8H2,1H3",pKaH1,7.55,25,C=0.02,E3dg,Approximate,S69,,,"2-Pyrroline, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1387,CN1CC=CC1,"InChI=1S/C5H9N/c1-6-4-2-3-5-6/h2-3H,4-5H2,1H3",pKaH1,9.88,25,C=0.02,E3dg,Approximate,A6,,,"3-Pyrroline, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1388,NCCNCc1cccs1,"InChI=1S/C7H12N2S/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2",pKaH1,9.77,20,"C=0.01, I=0.1 (Kcl), “mixed” constants",E3bg,Approximate,H59,,,"thiopene, 2-(2-aminoethylaminomethyl)-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1388,NCCNCc1cccs1,"InChI=1S/C7H12N2S/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2",pKaH2,6.29,20,"C=0.01, I=0.1 (Kcl), “mixed” constants",E3bg,Approximate,H59,,,"thiopene, 2-(2-aminoethylaminomethyl)-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1389,NCc1cccs1,"InChI=1S/C5H7NS/c6-4-5-2-1-3-7-5/h1-3H,4,6H2",pKaH1,8.92,30,"I=1, “mixed” constant",E3bg,Uncertain,G35,,,"thiopene, 2-aminomethyl-",['manual_no_smiles'],1,,perrin,,AH,30?, -perrin1390,CC1=CC(C)=NCCN1,"InChI=1S/C7H12N2/c1-6-5-7(2)9-4-3-8-6/h5,8H,3-4H2,1-2H3",pKaH1,13.4,25,"I=0.019 to 0.025, f+/- assumed equal to f+/-(KCl)",E3ag,Uncertain,S29,,,"1,4-Diazacyclohepta-4,6-diene, 5,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1391,C1CNCCNC1,"InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2",pKaH1,10.65,10.1,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1391,C1CNCCNC1,"InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2",pKaH2,6.89,10.1,,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1391,C1CNCCNC1,"InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2",pKaH1,10.41,20.2,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1391,C1CNCCNC1,"InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2",pKaH2,6.7,20.2,,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1391,C1CNCCNC1,"InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2",pKaH1,10.09,29.7,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1391,C1CNCCNC1,"InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2",pKaH2,6.67,29.7,,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1391,C1CNCCNC1,"InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2",pKaH1,9.86,40,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1391,C1CNCCNC1,"InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2",pKaH2,6.28,40,,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1392,O=[N+]([O-])N=C1NCCCN1,"InChI=1S/C4H8N4O2/c9-8(10)7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)",pKaH1,-0.71,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B83,,,"1,3-Diazacyclohexane, 2-nitrimino-",['manual_no_smiles'],1,,perrin,,AH,,H2SO4 -perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.953,25,(c) I=0.04 to 0.11,"E3bh, R4",Reliable,K32,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.2,20,"I=0.15, concentration constant",E3bg,Approximate,H40,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.6,2,"C=0.12, as nitrate, ""mixed"" constant",E3bg,Approximate,M33,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,2.0+0.5, -perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.1,25,"C=0.12, as nitrate, ""mixed"" constant",E3bg,Approximate,M33,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+0.5, -perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.12,27,"I=0.15(NaClO4), ""mixed"" constant",E3bg,Approximate,B110,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.63,0,"I=0.135, ""mixed"" constant",E3bg,Approximate,M45,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.09,25,"I=0.135, ""mixed"" constant",E3bg,Approximate,M45,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.92,35,"I=0.15, ""mixed"" constant",E3bg,Approximate,L35,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.5,4.5,"As nitrate, I=0.16, ""mixed"" constant",E3bg,Approximate,E6,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.11,23,"As nitrate, I=0.16, ""mixed"" constant",E3bg,Approximate,E6,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.92,23,"As nitrate, I=0.01",E3bg,Approximate,E6,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.31,15,"I=0.15, ""mixed' constant",E3bg,Approximate,T4,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.12,25,"I=0.15, ""mixed' constant",E3bg,Approximate,T4,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.93,35,"I=0.15, ""mixed' constant",E3bg,Approximate,T4,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.65,25,"In D2O, I=0.11, ""mixed"" constant, taking pH of 0.1 M NaCl, 0.01M DCl, in D2O as 1.70",E3bg,Approximate,L43,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,D2O -perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKa1,14.52,25,"From hydrolytic equilibria, I=0.5(NaCl)",O7,Uncertain,W3,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin1394,CC(=O)OCCc1c[nH]cn1,"InChI=1S/C7H10N2O2/c1-6(10)11-3-2-7-4-8-5-9-7/h4-5H,2-3H2,1H3,(H,8,9)",pKaH1,6.97,26,"I=0.1 (KCl), ""mixed"" constant",E3bg,Approximate,B137,,,"imidazole, 4-(2-acetoxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1394,CC(=O)OCCc1c[nH]cn1,"InChI=1S/C7H10N2O2/c1-6(10)11-3-2-7-4-8-5-9-7/h4-5H,2-3H2,1H3,(H,8,9)",pKaH1,6.06,78,"I=0.1 (KCl), ""mixed"" constant",E3bg,Uncertain,B137,,,"imidazole, 4-(2-acetoxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1395,CC(=O)n1ccnc1,"InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3",pKaH1,3.6,25,"I=0.2(NaCl), from rate of hydrolysis versus pH",Kin,Uncertain,J8,,,"imidazole, N-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.8,25,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,H55,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.94,25,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,H55,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,10.5,0,"I=0.135, ""mixed"" constant",E3bg,Uncertain,M45,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.63,0,"I=0.135, ""mixed"" constant",E3bg,Uncertain,M45,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.88,25,"I=0.135, ""mixed"" constant",E3bg,Uncertain,M45,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.13,25,"I=0.135, ""mixed"" constant",E3bg,Uncertain,M45,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,10.35,10,"I=0.135, ""mixed"" constant",E3bg,Approximate,N24,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.83,10,"I=0.135, ""mixed"" constant",E3bg,Approximate,N24,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,10.01,20,"I=0.135, ""mixed"" constant",E3bg,Approximate,N24,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.05,20,"I=0.135, ""mixed"" constant",E3bg,Approximate,N24,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.7,30,"I=0.135, ""mixed"" constant",E3bg,Approximate,N24,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.87,30,"I=0.135, ""mixed"" constant",E3bg,Approximate,N24,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.4,40,"I=0.135, ""mixed"" constant",E3bg,Approximate,N24,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.6,40,"I=0.135, ""mixed"" constant",E3bg,Approximate,N24,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.64,30,"C=0.01, as dihydrochloride",E3bh,Approximate,L30,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.86,30,"C=0.01, as dihydrochloride",E3bh,Approximate,L30,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.73,25,"C=0.01, as dihydrochloride",E3bg,Approximate,L11,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.91,25,"C=0.01, as dihydrochloride",E3bg,Approximate,L11,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.75,20,"C=0.01, as dihydrochloride",E3bg,Approximate,A14,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.97,20,"C=0.01, as dihydrochloride",E3bg,Approximate,A14,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.756,25,I=0.01 to 0.5,"E3bg, R4",Reliable,V18,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.784,25,I=0.01 to 0.5,"E3bg, R4",Reliable,V18,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.386,37,I=0.01 to 0.5,"E3bg, R4",Reliable,V18,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.595,37,I=0.01 to 0.5,"E3bg, R4",Reliable,V18,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.047,50,I=0.01 to 0.5,"E3bg, R4",Reliable,V18,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.358,50,I=0.01 to 0.5,"E3bg, R4",Reliable,V18,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.68,25,I not stated,E3bg,Uncertain,L54,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.88,25,I not stated,E3bg,Uncertain,L54,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1397,NCc1c[nH]cn1,"InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h2-3H,1,5H2,(H,6,7)",pKaH1,9.37,25,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,H55,,,"imidazole, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1397,NCc1c[nH]cn1,"InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h2-3H,1,5H2,(H,6,7)",pKaH2,4.71,25,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,H55,,,"imidazole, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1399,NC(=O)c1c[nH]cn1,"InChI=1S/C4H5N3O/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7)",pKaH1,3.7,,No details,O,Uncertain,R29,,,"imidazole, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1399,NC(=O)c1c[nH]cn1,"InChI=1S/C4H5N3O/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7)",pKa1,11.8,,No details,O,Uncertain,R29,,,"imidazole, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1400,NC(=O)CCCc1c[nH]cn1,"InChI=1S/C7H11N3O/c8-7(11)3-1-2-6-4-9-5-10-6/h4-5H,1-3H2,(H2,8,11)(H,9,10)",pKaH1,6.52,78,"I=0.1 (KCl), ""mixed"" constant",E3bg,Uncertain,B137,,,"imidazole, 4-(3-carbamoylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1401,Cn1cnc(Cl)c1,"InChI=1S/C4H5ClN2/c1-7-2-4(5)6-3-7/h2-3H,1H3",pKaH1,6.23,25,,C1,Uncertain,D22,,,"imidazole, 4-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1402,Cc1cnc(C)[nH]1,"InChI=1S/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,7)",pKaH1,8.359,25,(c) I=0.04 to 0.11,"E3bh, R4",Reliable,K32,,,"imidazole, 2,4-dimethyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1402,Cc1cnc(C)[nH]1,"InChI=1S/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,7)",pKaH1,8.91,4,"As nitrate, I=0.16",E3bg,Approximate,N30,,,"imidazole, 2,4-dimethyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1402,Cc1cnc(C)[nH]1,"InChI=1S/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,7)",pKaH1,8.45,22,"As nitrate, I=0.16",E3bg,Approximate,N30,,,"imidazole, 2,4-dimethyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1402,Cc1cnc(C)[nH]1,"InChI=1S/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,7)",pKaH1,8.38,25,(extrapolated),E3bg,Approximate,N30,,,"imidazole, 2,4-dimethyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1403,c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1,"InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)",pKaH1,5.64,25,"Self buffers, I<10-4",O5,Approximate,W4,," Note from transcription: Naming for “Imidazole, 2,4(or 2,5)-diphenyl-)”","imidazole, 2,4(5)-diphenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1403,c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1,"InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)",pKa1,12.53,25,From hydrolytic equilibria,"O7, R4",Uncertain,W4,," Note from transcription: Naming for “Imidazole, 2,4(or 2,5)-diphenyl-)”","imidazole, 2,4(5)-diphenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin1404,c1ccc(-c2nc[nH]c2-c2ccccc2)cc1,"InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-15(17-11-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)",pKaH1,5.9,25,"Self buffers, I<10-4",O5,Approximate,W4,,,"imidazole, 4,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1404,c1ccc(-c2nc[nH]c2-c2ccccc2)cc1,"InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-15(17-11-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)",pKa1,12.8,25,From hydrolytic equilibria,"O7, R4",Uncertain,W4,,,"imidazole, 4,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin1405,CCn1ccnc1,"InChI=1S/C5H8N2/c1-2-7-4-3-6-5-7/h3-5H,2H2,1H3",pKaH1,7.3,25,,C1,Uncertain,D22,,,"imidazole, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1406,CCc1ncc[nH]1,"InChI=1S/C5H8N2/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3,(H,6,7)",pKaH1,8,25,,C1,Uncertain,D22,,,"imidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1407,OCc1c[nH]cn1,"InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)",pKaH1,6.385,25,(c) I=0.04 to 0.11,"E3bh, R4",Reliable,K32,," Note from transcription: Naming for “Imidazole, 2,4(or 2,5)-hydroxymethyl-)”","imidazole, 4(5)-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1408,c1c[nH]c(-c2ncc[nH]2)n1,"InChI=1S/C6H6N4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H,(H,7,8)(H,9,10)",pKaH1,4.53,25,Estimated from results in 50% dioxan,E3bg,Uncertain,H56,,,"imidazole, 2-(2-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% dioxan -perrin1409,COC(=O)CCCc1c[nH]cn1,"InChI=1S/C8H12N2O2/c1-12-8(11)4-2-3-7-5-9-6-10-7/h5-6H,2-4H2,1H3,(H,9,10)",pKaH1,7.3,26,"I=0.1 (KCl), ""mixed"" constant",E3bg,Uncertain,B137,,,"imidazole, 4-(3-methoxycarbonylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1409,COC(=O)CCCc1c[nH]cn1,"InChI=1S/C8H12N2O2/c1-12-8(11)4-2-3-7-5-9-6-10-7/h5-6H,2-4H2,1H3,(H,9,10)",pKaH1,6.82,60,"I=0.1 (KCl), ""mixed"" constant",E3bg,Uncertain,B137,,,"imidazole, 4-(3-methoxycarbonylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1409,COC(=O)CCCc1c[nH]cn1,"InChI=1S/C8H12N2O2/c1-12-8(11)4-2-3-7-5-9-6-10-7/h5-6H,2-4H2,1H3,(H,9,10)",pKaH1,6.48,78,"I=0.1 (KCl), ""mixed"" constant",E3bg,Uncertain,B137,,,"imidazole, 4-(3-methoxycarbonylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1410,Cn1ccnc1,"InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3",pKaH1,6.95,25,C=0.02,E3bg,Approximate,B49,,,"imidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1410,Cn1ccnc1,"InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3",pKaH1,7.2,25,"C=0.09, as nitrate, I=0.12, “mixed” constant",E3dh,Approximate,L44,,,"imidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1411,Cc1ncc[nH]1,"InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)",pKaH1,7.851,25,(c) I=0.04 to 0.11,"E3bh, R4",Reliable,K32,,,"imidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1412,Cc1c[nH]cn1,"InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)",pKaH1,7.518,25,(c) I=0.04 to 0.11,"E3bh, R4",Reliable,K32,," Note from transcription: Naming for “Imidazole, 4(or 5)-methyl-”","imidazole, 4(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1412,Cc1c[nH]cn1,"InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)",pKaH1,7.37,30,C=0.01,E3bh,Approximate,L30,," Note from transcription: Naming for “Imidazole, 4(or 5)-methyl-”","imidazole, 4(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1412,Cc1c[nH]cn1,"InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)",pKaH1,8.06,2.5,"As nitrate, I=0.034 to 0.16","E3bg, R4",Approximate,N30,," Note from transcription: Naming for “Imidazole, 4(or 5)-methyl-”","imidazole, 4(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1412,Cc1c[nH]cn1,"InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)",pKaH1,7.55,25,(Interpolated),"E3bg, R4",Approximate,N30,," Note from transcription: Naming for “Imidazole, 4(or 5)-methyl-”","imidazole, 4(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1412,Cc1c[nH]cn1,"InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)",pKaH1,7.46,29,(Interpolated),"E3bg, R4",Approximate,N30,," Note from transcription: Naming for “Imidazole, 4(or 5)-methyl-”","imidazole, 4(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1413,Cn1cnc([N+](=O)[O-])c1,"InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3",pKaH1,-0.53,20,In aqueous HCl and HClO4 solutions,O6,Uncertain,G57,,,"imidazole, 1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,~20,HCl and HClO4 -perrin1414,Cn1cncc1[N+](=O)[O-],"InChI=1S/C4H5N3O2/c1-6-3-5-2-4(6)7(8)9/h2-3H,1H3",pKaH1,2.13,25,"In mono-, di and tri-chloroacetate buffers",O5,Approximate,G57,,,"imidazole, 1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1415,Cn1cnc(-c2ccccc2)c1,"InChI=1S/C10H10N2/c1-12-7-10(11-8-12)9-5-3-2-4-6-9/h2-8H,1H3",pKaH1,5.78,25,,E3bg,Approximate,R19,,,"imidazole, 1-methyl-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1416,O=[N+]([O-])c1c[nH]cn1,"InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)",pKaH1,-0.05,20,In aqueous HCl and HClO4 solutions,O6,Uncertain,G57,," Note from transcription: Naming for “Imidazole, 4(or 5)-nitro-”","imidazole, 4(5)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,~20,HCl and HClO4 -perrin1416,O=[N+]([O-])c1c[nH]cn1,"InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)",pKa1,9.3,25,In aqueous HCl and HClO4 solutions,O5,Approximate,G57,," Note from transcription: Naming for “Imidazole, 4(or 5)-nitro-”","imidazole, 4(5)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,,HCl and HClO4 -perrin1418,c1ccc(-c2ncc[nH]2)cc1,"InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)",pKaH1,6.402,25,"(c), I=0.03 to 0.055","E3bh, R4",Reliable,K32,,,"imidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1418,c1ccc(-c2ncc[nH]2)cc1,"InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)",pKaH1,6.48,25,"Self-buffers, I<10-4",O5,Approximate,W4,,,"imidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1418,c1ccc(-c2ncc[nH]2)cc1,"InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)",pKa1,13.32,25,"C=0.1, from hydrolytic equilibria",O7,Uncertain,W4,,,"imidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin1419,c1ccc(-c2c[nH]cn2)cc1,"InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)",pKaH1,5.997,25,"(c), I=0.05 to 0.11","E3bh, R4",Reliable,K32,," Note from transcription: Naming for “Imidazole, 4(or 5)-phenyl-”","imidazole, 4(5)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1419,c1ccc(-c2c[nH]cn2)cc1,"InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)",pKaH1,6.1,25,"Self-buffers, I<10-4",O5,Approximate,W4,," Note from transcription: Naming for “Imidazole, 4(or 5)-phenyl-”","imidazole, 4(5)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1419,c1ccc(-c2c[nH]cn2)cc1,"InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)",pKa1,13.42,25,"C=0.1, from hydrolytic equilibria",O7,Uncertain,W4,," Note from transcription: Naming for “Imidazole, 4(or 5)-phenyl-”","imidazole, 4(5)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin1420,c1ccc(-c2c[nH]cn2)nc1,"InChI=1S/C8H7N3/c1-2-4-10-7(3-1)8-5-9-6-11-8/h1-6H,(H,9,11)",pKaH1,5.42,25,"C=0.002, I=0.01(NaClO4)",E3bg,Approximate,H56,,,"imidazole, 4-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1421,Cc1nc(C)c(C)[nH]1,"InChI=1S/C6H10N2/c1-4-5(2)8-6(3)7-4/h1-3H3,(H,7,8)",pKaH1,8.92,25,"Estimated from results at 30 deg. C, I=0.2, 23.3 deg. C, ethanol, given in ref. C51",,Uncertain,N30,,,"imidazole, 2,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,C ethanol -perrin1423,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.8,25,C=0.02,E3bh,Approximate,F2,," Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1423,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.87,15,C=0.02,E3bh,Approximate,C7,," Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1423,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.69,25,C=0.1,E3bh,Approximate,C7,," Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1423,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.68,30,C=0.02,E3bh,Approximate,C7,," Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1423,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,5.176,0,C=0.02,,,D8,," Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1423,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.828,25,C=0.02,,,D8,," Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1423,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.9,not_stated,"C=0.02, as hydrochloride",E3b,Uncertain,V4,," Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1424,N=C1NCC(=O)N1,"InChI=1S/C3H5N3O/c4-3-5-1-2(7)6-3/h1H2,(H3,4,5,6,7)",pKaH1,4.76,25,C=0.02,E3bh,Approximate,F2,,,"imidazolidine, 2-imino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1425,O=[N+]([O-])NC1NCCN1,"InChI=1S/C3H8N4O2/c8-7(9)6-3-4-1-2-5-3/h3-6H,1-2H2",pKaH1,-1.36,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B83,,,"imidazolidine, 2-nitrimino-",['manual_no_smiles'],1,,perrin,,AH,,H2SO4 -perrin1426,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH1,11.09,0,"I=0.06, “mixed” constants",E3bg,Approximate,A64,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1426,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH2,2.37,0,"I=0.06, “mixed” constants",E3bg,Approximate,A64,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1426,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH1,10.13,25,"I=0.06, “mixed” constants",E3bg,Approximate,A64,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1426,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH2,2.45,25,"I=0.06, “mixed” constants",E3bg,Approximate,A64,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1426,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH1,9.99,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1426,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH1,10.06,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1427,CCN(CC)CCC(C1=NCCN1)c1ccccc1,"InChI=1S/C16H25N3/c1-3-19(4-2)13-10-15(16-17-11-12-18-16)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,17,18)",pKaH1,10.09,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"2-Imidazoline, 2-(3-diethylamino-1-phenyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1427,CCN(CC)CCC(C1=NCCN1)c1ccccc1,"InChI=1S/C16H25N3/c1-3-19(4-2)13-10-15(16-17-11-12-18-16)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,17,18)",pKaH2,8.41,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"2-Imidazoline, 2-(3-diethylamino-1-phenyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1428,CN(C)CCC(C1=NCCN1)c1ccccc1,"InChI=1S/C14H21N3/c1-17(2)11-8-13(14-15-9-10-16-14)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,15,16)",pKaH1,9.99,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"2-Imidazoline, 2-(3-dimethylamino-1-phenyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1428,CN(C)CCC(C1=NCCN1)c1ccccc1,"InChI=1S/C14H21N3/c1-17(2)11-8-13(14-15-9-10-16-14)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,15,16)",pKaH2,7.98,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"2-Imidazoline, 2-(3-dimethylamino-1-phenyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1429,c1ccc(C(C2=NCCN2)c2ccccc2)cc1,"InChI=1S/C16H16N2/c1-3-7-13(8-4-1)15(16-17-11-12-18-16)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,17,18)",pKaH1,9.78,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"2-Imidazoline, 2-diphenylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1430,Oc1cc2ccccc2cc1C1=NCCN1,"InChI=1S/C13H12N2O/c16-12-8-10-4-2-1-3-9(10)7-11(12)13-14-5-6-15-13/h1-4,7-8,16H,5-6H2,(H,14,15)",pKaH1,7.01,20,,E3bg,Approximate,A52,,,"imidazoline, 2-[3-(2-hydroxynaphthyl)]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1430,Oc1cc2ccccc2cc1C1=NCCN1,"InChI=1S/C13H12N2O/c16-12-8-10-4-2-1-3-9(10)7-11(12)13-14-5-6-15-13/h1-4,7-8,16H,5-6H2,(H,14,15)",pKa1,10.85,20,,E3bg,Approximate,A52,,,"imidazoline, 2-[3-(2-hydroxynaphthyl)]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin1431,Oc1ccccc1C1=NCCN1,"InChI=1S/C9H10N2O/c12-8-4-2-1-3-7(8)9-10-5-6-11-9/h1-4,12H,5-6H2,(H,10,11)",pKaH2,<1,20,,E3bg,Uncertain,A52,,,"imidazoline, 2-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1431,Oc1ccccc1C1=NCCN1,"InChI=1S/C9H10N2O/c12-8-4-2-1-3-7(8)9-10-5-6-11-9/h1-4,12H,5-6H2,(H,10,11)",pKaH1,6.63,20,,E3bg,Uncertain,A52,,,"imidazoline, 2-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20 (assumed), -perrin1431,Oc1ccccc1C1=NCCN1,"InChI=1S/C9H10N2O/c12-8-4-2-1-3-7(8)9-10-5-6-11-9/h1-4,12H,5-6H2,(H,10,11)",pKa1,12.58,20,,E3bg,Approximate,A52,,,"imidazoline, 2-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), -perrin1432,CC1=NCCN1,"InChI=1S/C4H8N2/c1-4-5-2-3-6-4/h2-3H2,1H3,(H,5,6)",pKaH1,11.1,25,"I=0.1, “mixed” constant",E3bg,Uncertain,M24,,,"2-Imidazoline, Δ, 2-methyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1433,c1ccc(C2=NCCN2)nc1,"InChI=1S/C8H9N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-4H,5-6H2,(H,10,11)",pKaH1,9.55,0.8,I=0.005,E3bg,Approximate,H28,Thermodynamic quantities are derived from the results," For pKs of S,S'-alkylenebis(2-thio-4,5-imidazolinium)dihalides in 50% ethanol see ref. W40","2-Imidazoline, 2-(2-pyridyl)- Δ-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1433,c1ccc(C2=NCCN2)nc1,"InChI=1S/C8H9N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-4H,5-6H2,(H,10,11)",pKaH1,8.98,25,I=0.005,E3bg,Approximate,H28,Thermodynamic quantities are derived from the results," For pKs of S,S'-alkylenebis(2-thio-4,5-imidazolinium)dihalides in 50% ethanol see ref. W40","2-Imidazoline, 2-(2-pyridyl)- Δ-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1433,c1ccc(C2=NCCN2)nc1,"InChI=1S/C8H9N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-4H,5-6H2,(H,10,11)",pKaH1,8.65,45,I=0.005,E3bg,Approximate,H28,Thermodynamic quantities are derived from the results," For pKs of S,S'-alkylenebis(2-thio-4,5-imidazolinium)dihalides in 50% ethanol see ref. W40","2-Imidazoline, 2-(2-pyridyl)- Δ-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1434,c1cnoc1,InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H,pKaH1,1.3,25,,E,Uncertain,S64,,,Isoxazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1435,Cc1cc(C)on1,"InChI=1S/C5H7NO/c1-4-3-5(2)7-6-4/h3H,1-2H3",pKaH1,-2,25,,Solubility,Very uncertain,S64,,,"isoxazole, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1436,Cc1cnoc1C,"InChI=1S/C5H7NO/c1-4-3-6-7-5(4)2/h3H,1-2H3",pKaH1,0,25,,Solubility,Very uncertain,S64,,,"isoxazole, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1437,Cc1ccon1,"InChI=1S/C4H5NO/c1-4-2-3-6-5-4/h2-3H,1H3",pKaH1,-1,25,,Solubility,Very uncertain,S64,,,"isoxazole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1438,Cc1ccno1,"InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3",pKaH1,2.3,25,,E,Uncertain,S64,,,"isoxazole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1439,Cc1noc(C)c1C,InChI=1S/C6H9NO/c1-4-5(2)7-8-6(4)3/h1-3H3,pKaH1,-1,25,,Solubility,Very uncertain,S64,,,"isoxazole, 3,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1440,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.33,25,C=0.01,E3dg,Approximate,H4,, Other measurement: B135,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1440,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.39,25,"K~1, no hydrolysis correction",C1,Approximate,I2,, Other measurement: B135,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1440,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.5,,No details given,,Uncertain,M26,, Other measurement: B135,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1440,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.3,20,No details given,,Uncertain,H6,, Other measurement: B135,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1441,CC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C21H25NO2/c1-18(23)21(19-8-4-2-5-9-19,20-10-6-3-7-11-20)12-13-22-14-16-24-17-15-22/h2-11H,12-17H2,1H3",pKaH1,6.83,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"morpholine, N-(3-acetyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1442,CC(=O)C(CN1CCOCC1)c1ccccc1,"InChI=1S/C14H19NO2/c1-12(16)14(13-5-3-2-4-6-13)11-15-7-9-17-10-8-15/h2-6,14H,7-11H2,1H3",pKaH1,6.23,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"morpholine, N-(2-acetyl-2-phenyl)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1443,C=CCN1CCOCC1,"InChI=1S/C7H13NO/c1-2-3-8-4-6-9-7-5-8/h2H,1,3-7H2",pKaH1,7.02,25,C=0.01,E3dg,Approximate,H4,,,"morpholine, N-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1444,NCCN1CCOCC1,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,pKaH1,9.45,30,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"morpholine, N-(2-amino)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1444,NCCN1CCOCC1,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,pKaH2,4.84,30,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"morpholine, N-(2-amino)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1445,O=C(Cc1ccccc1)C(CN1CCOCC1)c1ccccc1,"InChI=1S/C20H23NO2/c22-20(15-17-7-3-1-4-8-17)19(18-9-5-2-6-10-18)16-21-11-13-23-14-12-21/h1-10,19H,11-16H2",pKaH1,6.17,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"morpholine, N-(2-benzylcarbonyl-2-phenyl)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1446,CC(O)CN(CCN1CCOCC1)CC(C)O,"InChI=1S/C12H26N2O3/c1-11(15)9-14(10-12(2)16)4-3-13-5-7-17-8-6-13/h11-12,15-16H,3-10H2,1-2H3",pKaH1,7.9,,No details,,Uncertain,B81,,,"morpholine, N-(2-(bis-2-hydroxypropyl)aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1447,CC(O)CN(CCCN1CCOCC1)CC(C)O,"InChI=1S/C13H28N2O3/c1-12(16)10-15(11-13(2)17)5-3-4-14-6-8-18-9-7-14/h12-13,16-17H,3-11H2,1-2H3",pKaH1,8.4,,No details,,Uncertain,B81,,,"morpholine, N-(3-(bis-2-hydroxypropyl)aminopropyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1447,CC(O)CN(CCCN1CCOCC1)CC(C)O,"InChI=1S/C13H28N2O3/c1-12(16)10-15(11-13(2)17)5-3-4-14-6-8-18-9-7-14/h12-13,16-17H,3-11H2,1-2H3",pKaH2,5.5,,No details,,Uncertain,B81,,,"morpholine, N-(3-(bis-2-hydroxypropyl)aminopropyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1448,N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C20H22N2O/c21-17-20(18-7-3-1-4-8-18,19-9-5-2-6-10-19)11-12-22-13-15-23-16-14-22/h1-10H,11-16H2",pKaH1,6.04,25,I=0.013,E3bg,Approximate,B41,,,"morpholine, N-(3-cyano-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1449,N#CCN1CCOCC1,InChI=1S/C6H10N2O/c7-1-2-8-3-5-9-6-4-8/h2-6H2,pKaH1,~2,,,,Very uncertain,M26,,,"morpholine, N-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1450,CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1,"InChI=1S/C21H24N2O/c1-18(23-12-14-24-15-13-23)16-21(17-22,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,18H,12-16H2,1H3",pKaH1,6.05,25,I=0.013,E3bg,Approximate,B41,,,"morpholine, N-(3-cyano-1-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1451,O=C(CCN1CCOCC1)C(c1ccccc1)c1ccccc1,"InChI=1S/C20H23NO2/c22-19(11-12-21-13-15-23-16-14-21)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,20H,11-16H2",pKaH1,6.39,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"morpholine, N-(2-diphenylmethylcarbonyl)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1452,c1ccc(C(CCN2CCOCC2)c2ccccc2)cc1,"InChI=1S/C19H23NO/c1-3-7-17(8-4-1)19(18-9-5-2-6-10-18)11-12-20-13-15-21-16-14-20/h1-10,19H,11-16H2",pKaH1,7.2,25,I=0.013,E3bg,Approximate,B41,,,"morpholine, N-(3,3-diphenyl)propyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1453,CCC(C(=O)CCCN1CCOCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C23H29NO2/c1-2-23(20-10-5-3-6-11-20,21-12-7-4-8-13-21)22(25)14-9-15-24-16-18-26-19-17-24/h3-8,10-13H,2,9,14-19H2,1H3",pKaH1,7.17,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"morpholine, N-(3,3-diphenyl-3-propylcarbonyl)propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1454,CCN1CCOCC1,"InChI=1S/C6H13NO/c1-2-7-3-5-8-6-4-7/h2-6H2,1H3",pKaH1,7.67,25,C=0.01,E3dg,Approximate,H4,,,"morpholine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1455,CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C22H27NO2/c1-2-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3",pKaH1,6.95,25,I=0.013,E3bg,Approximate,B41,,,"morpholine, N-(3-ethylcarbonyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1455,CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C22H27NO2/c1-2-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3",pKaH1,6.96,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"morpholine, N-(3-ethylcarbonyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1456,CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C23H29NO2/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19(2)24-14-16-26-17-15-24/h4-13,19H,3,14-18H2,1-2H3",pKaH1,6.68,25,I=0.013,E3bg,Approximate,B41,,,"morpholine, N-(3-ethylcarbonyl-1-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1456,CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C23H29NO2/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19(2)24-14-16-26-17-15-24/h4-13,19H,3,14-18H2,1-2H3",pKaH1,7.7,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"morpholine, N-(3-ethylcarbonyl-1-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1457,CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN1CCOCC1,"InChI=1S/C23H29NO2/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)19(2)18-24-14-16-26-17-15-24/h4-13,19H,3,14-18H2,1-2H3",pKaH1,7.12,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"morpholine, N-(3-ethylcarbonyl-2-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1458,OC(CN1CCOCC1)CN1CCOCC1,"InChI=1S/C11H22N2O3/c14-11(9-12-1-5-15-6-2-12)10-13-3-7-16-8-4-13/h11,14H,1-10H2",pKaH1,6.98,25,C=0.005,E3bg,Approximate,G8,,,"morpholine, N-(2-hydroxy-3-morpholino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1458,OC(CN1CCOCC1)CN1CCOCC1,"InChI=1S/C11H22N2O3/c14-11(9-12-1-5-15-6-2-12)10-13-3-7-16-8-4-13/h11,14H,1-10H2",pKaH2,5,25,C=0.005,E3bg,Approximate,G8,,,"morpholine, N-(2-hydroxy-3-morpholino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1459,CN1CCOCC1,"InChI=1S/C5H11NO/c1-6-2-4-7-5-3-6/h2-5H2,1H3",pKaH1,7.38,25,C=0.01,E3dg,Approximate,H4,,,"morpholine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1460,CC(CC(c1ccccc1)c1ccccc1)N1CCOCC1,"InChI=1S/C20H25NO/c1-17(21-12-14-22-15-13-21)16-20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20H,12-16H2,1H3",pKaH1,6.85,25,I=0.013,E3bg,Approximate,B41,,,"morpholine, N-(1-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1461,C1CN(CCN2CCOCC2)CCO1,InChI=1S/C10H20N2O2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-10H2,pKaH1,6.65,25,C=0.005,E3bg,Approximate,G8,,,"morpholine, N-(2-morpholino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1461,C1CN(CCN2CCOCC2)CCO1,InChI=1S/C10H20N2O2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-10H2,pKaH2,3.63,25,C=0.005,E3bg,Approximate,G8,,,"morpholine, N-(2-morpholino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1462,C(CN1CCOCC1)CN1CCOCC1,InChI=1S/C11H22N2O2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h1-11H2,pKaH1,7.25,25,"C=0.005, correction for overlap not discussed",E3bg,Uncertain,G8,,,"morpholine, N-(3-morpholino)propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1462,C(CN1CCOCC1)CN1CCOCC1,InChI=1S/C11H22N2O2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h1-11H2,pKaH2,6.25,25,"C=0.005, correction for overlap not discussed",E3bg,Uncertain,G8,,,"morpholine, N-(3-morpholino)propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1463,CN1CCCC(c2cccnc2)O1,"InChI=1S/C10H14N2O/c1-12-7-3-5-10(13-12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3",pKaH1,4.21,24,pH-dependence of distribution between t-amyl alcohol and water,,Uncertain,B6,,,"1,2-Oxazine, tetrahydro-2-methyl-6-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+2, -perrin1464,CC1=NCCO1,"InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3",pKaH1,5.51,25,"I=0.1, “mixed” constant",E3ag,Uncertain,P43,,,"2-Oxazoline, Δ, 2-methyl-",['manual_no_smiles'],1,,perrin,,AH,room_temp., -perrin1464,CC1=NCCO1,"InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3",pKaH1,5.5,25,"I=0.1, from rate of hydrolysis",Kin,Uncertain,M25,,,"2-Oxazoline, Δ, 2-methyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.82,20,"I=0.1 (NaNO3), ""mixed"" constants",E3bg,Approximate,S30,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.68,20,"I=0.1 (NaNO3), ""mixed"" constants",E3bg,Approximate,S30,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.81,25,"""Mixed"" constants",E3bg,Approximate,H5,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.55,25,"""Mixed"" constants",E3bg,Approximate,H5,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.83,23.5,I=0.01,O5,Approximate,P37,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.56,23.5,I=0.01,O5,Approximate,P37,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,10.12,10,I=0.01,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.85,10,I=0.01,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.89,20,I=0.01,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.63,20,I=0.01,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.68,30,I=0.01,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.54,30,I=0.01,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.48,40,I=0.01,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.37,40,I=0.01,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,10.05,15,"C=0.05, as dihydrochloride",O2,Uncertain,K47,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.76,15,"C=0.05, as dihydrochloride",O2,Uncertain,K47,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1466,CC(=O)N1CCNCC1,"InChI=1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3",pKaH1,7.94,25,“Mixed” constant,E3dg,Approximate,H5,,,"piperazine, 1-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1467,NCCN1CCNCC1,"InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2",pKaH1,9.99,10,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1467,NCCN1CCNCC1,"InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2",pKaH2,8.87,10,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1467,NCCN1CCNCC1,"InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2",pKaH1,9.63,20,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1467,NCCN1CCNCC1,"InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2",pKaH2,8.51,20,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1467,NCCN1CCNCC1,"InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2",pKaH1,9.4,30,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1467,NCCN1CCNCC1,"InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2",pKaH2,8.37,30,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1467,NCCN1CCNCC1,"InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2",pKaH1,9.13,40,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1467,NCCN1CCNCC1,"InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2",pKaH2,8.06,40,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1468,O=C(c1ccccc1)N1CCNCC1,"InChI=1S/C11H14N2O/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13/h1-5,12H,6-9H2",pKaH1,7.75,25,C=0.01,E3dg,Approximate,H4,,,"piperazine, 1-benzoyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1468,O=C(c1ccccc1)N1CCNCC1,"InChI=1S/C11H14N2O/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13/h1-5,12H,6-9H2",pKaH1,7.73,,No details,,Uncertain,H6,,,"piperazine, 1-benzoyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1469,CN1CCN(C(=O)c2ccccc2)CC1,"InChI=1S/C12H16N2O/c1-13-7-9-14(10-8-13)12(15)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3",pKaH1,6.78,,Insufficient details,E3d,Uncertain,H26,,,"piperazine, 1-benzoyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1470,CC(O)CN1CCN(CC(C)O)CC1,"InChI=1S/C10H22N2O2/c1-9(13)7-11-3-5-12(6-4-11)8-10(2)14/h9-10,13-14H,3-8H2,1-2H3",pKaH1,7.1,,No details,,Uncertain,B81,,,"piperazine, 1,4-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1471,CN1CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1,"InChI=1S/C18H21BrN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3",pKaH1,7.97,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperazine, 1-(4-bromobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1472,CN1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1,"InChI=1S/C18H21ClN2/c1-20-10-12-21(13-11-20)18(15-6-3-2-4-7-15)16-8-5-9-17(19)14-16/h2-9,14,18H,10-13H2,1H3",pKaH1,8.1,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperazine, 1-(3-chlorobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1473,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,"InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3",pKaH1,8.15,25,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperazine, 1-(4-chlorobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1473,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,"InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3",pKaH1,7.81,,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"piperazine, 1-(4-chlorobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1473,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,"InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3",pKaH2,2.43,,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"piperazine, 1-(4-chlorobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1474,C[C@@H]1CN[C@@H](C)CN1,"InChI=1S/C6H14N2/c1-5-3-8-6(2)4-7-5/h5-8H,3-4H2,1-2H3/t5-,6+",pKaH1,9.66,25,C=0.01,E3dg,Approximate,H4,,,"piperazine, trans-2,5-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1474,C[C@@H]1CN[C@@H](C)CN1,"InChI=1S/C6H14N2/c1-5-3-8-6(2)4-7-5/h5-8H,3-4H2,1-2H3/t5-,6+",pKaH2,5.2,25,C=0.01,E3dg,Approximate,H4,,,"piperazine, trans-2,5-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1475,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,"InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3",pKaH1,8.16,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperazine, 1-diphenylmethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1476,CCOC(=O)N1CCNCC1,"InChI=1S/C7H14N2O2/c1-2-11-7(10)9-5-3-8-4-6-9/h8H,2-6H2,1H3",pKaH1,8.23,20.1,No details,,Uncertain,H6,,,"piperazine, 1-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1476,CCOC(=O)N1CCNCC1,"InChI=1S/C7H14N2O2/c1-2-11-7(10)9-5-3-8-4-6-9/h8H,2-6H2,1H3",pKaH1,8.25,25,C=0.01,E3dg,Approximate,H4,,,"piperazine, 1-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1477,CCOC(=O)N1CCN(C)CC1,"InChI=1S/C8H16N2O2/c1-3-12-8(11)10-6-4-9(2)5-7-10/h3-7H2,1-2H3",pKaH1,7.31,,Insufficient details,E3d,Uncertain,H26,,,"piperazine, 1-ethoxycarbonyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1478,C#CCN1CCN(C(=O)OCC)CC1,"InChI=1S/C10H16N2O2/c1-3-5-11-6-8-12(9-7-11)10(13)14-4-2/h1H,4-9H2,2H3",pKaH1,5.44,,Insufficient details,E3d,Uncertain,H26,,,"piperazine, 1-ethoxycarbonyl-4-propargyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1479,CN1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1,"InChI=1S/C18H21FN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3",pKaH1,8.23,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,, For pKs of substituted N-methyl-N'-benzhydrylpiperazines in 50% methanol see ref. B8,"piperazine, 1-(4-fluorobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1480,Cc1ccc(C(c2ccccc2)N2CCN(C)CC2)cc1,"InChI=1S/C19H24N2/c1-16-8-10-18(11-9-16)19(17-6-4-3-5-7-17)21-14-12-20(2)13-15-21/h3-11,19H,12-15H2,1-2H3",pKaH1,8.21,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperazine, 1-methyl-4-(4-methylbenzhydryl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1481,CN1CCN(N=O)CC1,"InChI=1S/C5H11N3O/c1-7-2-4-8(6-9)5-3-7/h2-5H2,1H3",pKaH1,5.93,,Insufficient details,E3d,Uncertain,H26,,,"piperazine, 1-methyl-4-nitroso-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1482,Cc1ccc(S(=O)(=O)N2CCNCC2)cc1,"InChI=1S/C11H16N2O2S/c1-10-2-4-11(5-3-10)16(14,15)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3",pKaH1,7.41,25,C=0.001,E3bg,Approximate,H4,,,"piperazine, 1-(p-toluene)sulphonyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1482,Cc1ccc(S(=O)(=O)N2CCNCC2)cc1,"InChI=1S/C11H16N2O2S/c1-10-2-4-11(5-3-10)16(14,15)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3",pKaH1,7.39,20.1,No details,,Uncertain,H6,,,"piperazine, 1-(p-toluene)sulphonyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1483,c1cnccn1,InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H,pKaH1,0.65,27,"C=6x10-5, in aq. H2SO4 solutions",O6,Approximate,C25,,,Pyrazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,27+2,H2SO4 -perrin1483,c1cnccn1,InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H,pKaH2,-5.78,27,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,C25,,,Pyrazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,27+2,H2SO4 -perrin1483,c1cnccn1,InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H,pKaH1,0.51,20,C=0.1,E3bg,Uncertain,A39,,,Pyrazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1483,c1cnccn1,InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H,pKaH1,1.1,25,C=2x10-4,O6,Uncertain,K13,,,Pyrazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1483,c1cnccn1,InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H,pKaH1,0.6,not_stated,In aq. HCl solutions,O6,,W28,,,Pyrazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl -perrin1484,CC(=O)c1nccnc1N=CN,"InChI=1S/C7H8N4O/c1-5(12)6-7(11-4-8)10-3-2-9-6/h2-4H,1H3,(H2,8,10,11)",pKaH1,5.49,20,Neutral molecule slowly ring-closes to give 4-methylpteridine,E3bg,Approximate,P23,,,"pyrazine, 3-acetyl-2-aminomethyleneamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1485,CNc1nc(C)c(C)nc1C(=N)N,"InChI=1S/C8H13N5/c1-4-5(2)13-8(11-3)6(12-4)7(9)10/h1-3H3,(H3,9,10)(H,11,13)",pKaH1,9.43,20,C=0.005,E3bg,Approximate,B122,,,"pyrazine, 2-amidino-5,6-dimethyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1486,CNc1nccnc1C(=N)N,"InChI=1S/C6H9N5/c1-9-6-4(5(7)8)10-2-3-11-6/h2-3H,1H3,(H3,7,8)(H,9,11)",pKaH1,8.96,20,C=0.005,E3bg,Approximate,B122,,,"pyrazine, 2-amidino-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1487,Nc1cnccn1,"InChI=1S/C4H5N3/c5-4-3-6-1-2-7-4/h1-3H,(H2,5,7)",pKaH1,3.07,20,C=0.05,E3bg,Approximate,A39,,,"pyrazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1487,Nc1cnccn1,"InChI=1S/C4H5N3/c5-4-3-6-1-2-7-4/h1-3H,(H2,5,7)",pKaH1,2.93,25,C=0.01,E3bg,Approximate,C24,,,"pyrazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1488,Nc1nccnc1C(=O)O,"InChI=1S/C5H5N3O2/c6-4-3(5(9)10)7-1-2-8-4/h1-2H,(H2,6,8)(H,9,10)",pKaH1,<1,,No details,O1,Uncertain,A19,,,"pyrazine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1488,Nc1nccnc1C(=O)O,"InChI=1S/C5H5N3O2/c6-4-3(5(9)10)7-1-2-8-4/h1-2H,(H2,6,8)(H,9,10)",pKa1,3.7,,No details,O1,Uncertain,A19,,,"pyrazine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1489,Cc1nc(N)c(C(=O)O)nc1C,"InChI=1S/C7H9N3O2/c1-3-4(2)10-6(8)5(9-3)7(11)12/h1-2H3,(H2,8,10)(H,11,12)",pKaH1,<1,20,C=0.005,O6,Uncertain,B122,,,"pyrazine, 2-amino-3-carboxy-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1489,Cc1nc(N)c(C(=O)O)nc1C,"InChI=1S/C7H9N3O2/c1-3-4(2)10-6(8)5(9-3)7(11)12/h1-2H3,(H2,8,10)(H,11,12)",pKa1,4.48,20,C=0.005,E3bg,Approximate,B122,,,"pyrazine, 2-amino-3-carboxy-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1490,NC=Nc1nccnc1C=O,"InChI=1S/C6H6N4O/c7-4-10-6-5(3-11)8-1-2-9-6/h1-4H,(H2,7,9,10)",pKaH1,5.15,20,Neutral molecule slowly ring-closes to give pteridine,E3bg,Approximate,P23,,,"pyrazine, 2-aminomethyleneamino-3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1490,NC=Nc1nccnc1C=O,"InChI=1S/C6H6N4O/c7-4-10-6-5(3-11)8-1-2-9-6/h1-4H,(H2,7,9,10)",pKaH1,5.3,20,Neutral molecule slowly ring-closes to give pteridine,O5,Uncertain,P23,,,"pyrazine, 2-aminomethyleneamino-3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1493,COC(=O)c1nccnc1C(=O)OC,"InChI=1S/C8H8N2O4/c1-13-7(11)5-6(8(12)14-2)10-4-3-9-5/h3-4H,1-2H3",pKaH1,< -2.0,not_stated,C=10-4,O,Uncertain,M30,,,"pyrazine, 2,3-bismethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1494,NC(=O)c1cnccn1,"InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)",pKaH1,-0.5,,No details,O,Uncertain,R29,,,"pyrazine, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1495,CNc1nc(C)c(C)nc1C(N)=O,"InChI=1S/C8H12N4O/c1-4-5(2)12-8(10-3)6(11-4)7(9)13/h1-3H3,(H2,9,13)(H,10,12)",pKaH1,2.68,20,C=0.0025,E3bg,Approximate,B122,,,"pyrazine, 2-carbamoyl-5,6-dimethyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1496,CNc1nccnc1C(N)=O,"InChI=1S/C6H8N4O/c1-8-6-4(5(7)11)9-2-3-10-6/h2-3H,1H3,(H2,7,11)(H,8,10)",pKaH1,2.09,20,C=0.005,E3bg,Uncertain,B122,,,"pyrazine, 2-carbamoyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1497,O=C(O)c1nccnc1C(=O)O,"InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)",pKaH2,< -2.0,not_stated,C=10-4,O,Uncertain,M30,,,"pyrazine, 2,3-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1497,O=C(O)c1nccnc1C(=O)O,"InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)",pKaH1,0.9,not_stated,C=10-4,O,Uncertain,M30,,,"pyrazine, 2,3-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1497,O=C(O)c1nccnc1C(=O)O,"InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)",pKa2,3.57,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"pyrazine, 2,3-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1498,Cn1ccncc1=O,"InChI=1S/C5H6N2O/c1-7-3-2-6-4-5(7)8/h2-4H,1H3",pKaH1,-0.04,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,"pyrazine, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1499,Cn1ccncc1=S,"InChI=1S/C5H6N2S/c1-7-3-2-6-4-5(7)8/h2-4H,1H3",pKaH1,-0.45,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyrazine, 1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin1499,Cn1ccncc1=S,"InChI=1S/C5H6N2S/c1-7-3-2-6-4-5(7)8/h2-4H,1H3",pKaH1,-0.18,25,C=5x10-5,O6,Approximate,C24,,,"pyrazine, 1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,room_temp., -perrin1500,Cc1cnc(C)cn1,"InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3",pKaH1,1.85,27,"C=6x10-5, in aq. H2SO4 solutions",O6,Approximate,C25,,,"pyrazine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,27+2,H2SO4 -perrin1500,Cc1cnc(C)cn1,"InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3",pKaH2,-4.6,27,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,C25,,,"pyrazine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,27+2,H2SO4 -perrin1500,Cc1cnc(C)cn1,"InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3",pKaH1,1.97,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"pyrazine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1500,Cc1cnc(C)cn1,"InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3",pKaH1,2.1,25,C=2x10-4,O6,Uncertain,K13,,,"pyrazine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1500,Cc1cnc(C)cn1,"InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3",pKaH1,1.9,not_stated,In aq. HCl solutions,O6,Uncertain,W28,,,"pyrazine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl -perrin1501,Cc1cncc(C)n1,"InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3",pKaH1,1.9,27,"C=6x10-5, in aq. H2SO4 solutions",O6,Approximate,C25,,,"pyrazine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,27+2,H2SO4 -perrin1501,Cc1cncc(C)n1,"InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3",pKaH2,-4.57,27,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,C25,,,"pyrazine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,27+2,H2SO4 -perrin1501,Cc1cncc(C)n1,"InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3",pKaH1,2.5,25,C=2x10-4,O6,Uncertain,K13,,,"pyrazine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1502,CN(C)c1cnccn1,"InChI=1S/C6H9N3/c1-9(2)6-5-7-3-4-8-6/h3-5H,1-2H3",pKaH1,3.24,25,C=0.01,E3bg,Approximate,C24,,,"pyrazine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1503,CNc1nccnc1-c1nc(C)cc(C)n1,"InChI=1S/C11H13N5/c1-7-6-8(2)16-11(15-7)9-10(12-3)14-5-4-13-9/h4-6H,1-3H3,(H,12,14)",pKaH1,2.9,20,C=0.01,E3bg,Approximate,B122,,,"pyrazine, 2-(4,6-dimethylpyrimidin-2-yl)-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1504,Oc1cnccn1,"InChI=1S/C4H4N2O/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)",pKaH1,-0.1,20,"C=5x10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,"pyrazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1504,Oc1cnccn1,"InChI=1S/C4H4N2O/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)",pKa1,8.25,20,"C=5x10-4, in aq. H2SO4 solutions",E3bg,Approximate,A32,,,"pyrazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,H2SO4 -perrin1505,CC(C)Cc1cnc(CC(C)C)c(O)n1,"InChI=1S/C12H20N2O/c1-8(2)5-10-7-13-11(6-9(3)4)12(15)14-10/h7-9H,5-6H2,1-4H3,(H,14,15)",pKaH1,1.7,not_stated,In aq. HCl solutions,O6,Uncertain,W28,,,"pyrazine, 2-hydroxy-3,6-di-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin1506,Sc1cnccn1,"InChI=1S/C4H4N2S/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)",pKaH1,-0.73,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"pyrazine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1506,Sc1cnccn1,"InChI=1S/C4H4N2S/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)",pKa1,6.34,20,C=0.005,E3bg,Approximate,A29,,,"pyrazine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1506,Sc1cnccn1,"InChI=1S/C4H4N2S/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)",pKaH1,-0.24,25,C=5x10-5,O6,Uncertain,C24,,,"pyrazine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp., -perrin1506,Sc1cnccn1,"InChI=1S/C4H4N2S/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)",pKa1,6.75,25,"C=0.01, in 50% ethanol",E3bg,Uncertain,C24,,,"pyrazine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,50% ethanol -perrin1507,COc1cnccn1,"InChI=1S/C5H6N2O/c1-8-5-4-6-2-3-7-5/h2-4H,1H3",pKaH1,0.75,20,C=0.05,E3bg,Uncertain,A50,,,"pyrazine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1508,Cc1cnccn1,"InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3",pKaH1,1.45,27,"C=6x10-5, in aq. H2SO4 solutions",O6,Approximate,C25,,,"pyrazine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,27+2,H2SO4 -perrin1508,Cc1cnccn1,"InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3",pKaH2,-5.25,27,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,C25,,,"pyrazine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,27+2,H2SO4 -perrin1508,Cc1cnccn1,"InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3",pKaH1,1.47,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"pyrazine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1508,Cc1cnccn1,"InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3",pKaH1,1.5,25,C=2x10-4,O6,Uncertain,K13,,,"pyrazine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1508,Cc1cnccn1,"InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3",pKaH1,1.4,not_stated,In aq. HCl solutions,O6,Uncertain,W28,,,"pyrazine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl -perrin1509,CNc1cnccn1,"InChI=1S/C5H7N3/c1-6-5-4-7-2-3-8-5/h2-4H,1H3,(H,6,8)",pKaH1,3.39,25,C=0.01,E3bg,Approximate,C24,,,"pyrazine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1510,CSc1cnccn1,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3",pKaH1,0.48,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyrazine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1510,CSc1cnccn1,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3",pKaH1,0.55,25,C=5x10-5,O6,Uncertain,C24,,,"pyrazine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp., -perrin1511,O=C(Cc1cnccn1)c1ccccn1,"InChI=1S/C11H9N3O/c15-11(10-3-1-2-4-14-10)7-9-8-12-5-6-13-9/h1-6,8H,7H2",pKaH1,2.98,25,Insufficient details,E3bg,Uncertain,N5,,,"pyrazine, 2-(α-picolinoylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1511,O=C(Cc1cnccn1)c1ccccn1,"InChI=1S/C11H9N3O/c15-11(10-3-1-2-4-14-10)7-9-8-12-5-6-13-9/h1-6,8H,7H2",pKa1,10.21,25,Insufficient details,E3bg,Uncertain,N5,,,"pyrazine, 2-(α-picolinoylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin1511,O=C(Cc1cnccn1)c1ccccn1,"InChI=1S/C11H9N3O/c15-11(10-3-1-2-4-14-10)7-9-8-12-5-6-13-9/h1-6,8H,7H2",pKaH1,3.1,25,"Enol form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(α-picolinoylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,25 (assumed), -perrin1511,O=C(Cc1cnccn1)c1ccccn1,"InChI=1S/C11H9N3O/c15-11(10-3-1-2-4-14-10)7-9-8-12-5-6-13-9/h1-6,8H,7H2",pKa1,9.4,25,"Enol form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(α-picolinoylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,25 (assumed), -perrin1511,O=C(Cc1cnccn1)c1ccccn1,"InChI=1S/C11H9N3O/c15-11(10-3-1-2-4-14-10)7-9-8-12-5-6-13-9/h1-6,8H,7H2",pKaH1,1.9,25,"Keto form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(α-picolinoylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,25 (assumed), -perrin1511,O=C(Cc1cnccn1)c1ccccn1,"InChI=1S/C11H9N3O/c15-11(10-3-1-2-4-14-10)7-9-8-12-5-6-13-9/h1-6,8H,7H2",pKa1,10.1,25,"Keto form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(α-picolinoylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,25 (assumed), -perrin1512,O=C(Cc1cnccn1)c1cccnc1,"InChI=1S/C11H9N3O/c15-11(9-2-1-3-12-7-9)6-10-8-13-4-5-14-10/h1-5,7-8H,6H2",pKaH1,3.42,25,Insufficient details,E3bg,Uncertain,N5,,,"pyrazine, 2-(β-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1512,O=C(Cc1cnccn1)c1cccnc1,"InChI=1S/C11H9N3O/c15-11(9-2-1-3-12-7-9)6-10-8-13-4-5-14-10/h1-5,7-8H,6H2",pKa1,10.53,25,Insufficient details,E3bg,Uncertain,N5,,,"pyrazine, 2-(β-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,A,, -perrin1512,O=C(Cc1cnccn1)c1cccnc1,"InChI=1S/C11H9N3O/c15-11(9-2-1-3-12-7-9)6-10-8-13-4-5-14-10/h1-5,7-8H,6H2",pKaH1,3.5,25,"Enol form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(β-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,AH,25 (assumed), -perrin1512,O=C(Cc1cnccn1)c1cccnc1,"InChI=1S/C11H9N3O/c15-11(9-2-1-3-12-7-9)6-10-8-13-4-5-14-10/h1-5,7-8H,6H2",pKa1,10.2,25,"Enol form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(β-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,A,25 (assumed), -perrin1512,O=C(Cc1cnccn1)c1cccnc1,"InChI=1S/C11H9N3O/c15-11(9-2-1-3-12-7-9)6-10-8-13-4-5-14-10/h1-5,7-8H,6H2",pKaH1,2.7,25,"Keto form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(β-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,AH,25 (assumed), -perrin1512,O=C(Cc1cnccn1)c1cccnc1,"InChI=1S/C11H9N3O/c15-11(9-2-1-3-12-7-9)6-10-8-13-4-5-14-10/h1-5,7-8H,6H2",pKa1,10.2,25,"Keto form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(β-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,A,25 (assumed), -perrin1513,O=C(Cc1cnccn1)c1ccncc1,"InChI=1S/C11H9N3O/c15-11(9-1-3-12-4-2-9)7-10-8-13-5-6-14-10/h1-6,8H,7H2",pKaH1,4.17,25,Insufficient details,E3bg,Uncertain,N5,,,"pyrazine, 2-(γ-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1513,O=C(Cc1cnccn1)c1ccncc1,"InChI=1S/C11H9N3O/c15-11(9-1-3-12-4-2-9)7-10-8-13-5-6-14-10/h1-6,8H,7H2",pKa1,9.72,25,Insufficient details,E3bg,Uncertain,N5,,,"pyrazine, 2-(γ-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,A,, -perrin1513,O=C(Cc1cnccn1)c1ccncc1,"InChI=1S/C11H9N3O/c15-11(9-1-3-12-4-2-9)7-10-8-13-5-6-14-10/h1-6,8H,7H2",pKaH1,4.3,25,"Enol form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(γ-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,AH,25 (assumed), -perrin1513,O=C(Cc1cnccn1)c1ccncc1,"InChI=1S/C11H9N3O/c15-11(9-1-3-12-4-2-9)7-10-8-13-5-6-14-10/h1-6,8H,7H2",pKa1,9.1,25,"Enol form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(γ-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,A,25 (assumed), -perrin1513,O=C(Cc1cnccn1)c1ccncc1,"InChI=1S/C11H9N3O/c15-11(9-1-3-12-4-2-9)7-10-8-13-5-6-14-10/h1-6,8H,7H2",pKaH1,3.1,25,"Keto form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(γ-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,AH,25 (assumed), -perrin1513,O=C(Cc1cnccn1)c1ccncc1,"InChI=1S/C11H9N3O/c15-11(9-1-3-12-4-2-9)7-10-8-13-5-6-14-10/h1-6,8H,7H2",pKa1,9.6,25,"Keto form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(γ-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,A,25 (assumed), -perrin1514,Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-1-3-9(4-2-8)17(15,16)14-10-7-12-5-6-13-10/h1-7H,11H2,(H,13,14)",pKaH1,6.04,,Corrected from 50% ethanol using calibration curve,E3bg,Uncertain,B47,,,"pyrazine, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,,50% ethanol -perrin1514,Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-1-3-9(4-2-8)17(15,16)14-10-7-12-5-6-13-10/h1-7H,11H2,(H,13,14)",pKb,12.22,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"pyrazine, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1515,Cc1nc(C)c(C)nc1C,InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3,pKaH1,3.55,27,"C=6x10-5, in aq. H2SO4 solutions",O6,Approximate,C25,,,"pyrazine, tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,27+2,H2SO4 -perrin1515,Cc1nc(C)c(C)nc1C,InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3,pKaH2,-2.7,27,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,C25,,,"pyrazine, tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,27+2,H2SO4 -perrin1515,Cc1nc(C)c(C)nc1C,InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3,pKaH1,2.8,25,"C=6x10-5, in aq. H2SO4 solutions",,Uncertain,K13,,,"pyrazine, tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin1515,Cc1nc(C)c(C)nc1C,InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3,pKaH1,3.7,not_stated,0.002M acetate buffer,O5,Uncertain,W28,,,"pyrazine, tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1515,Cc1nc(C)c(C)nc1C,InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3,pKaH1,3.6,25,0.002M acetate buffer,Polarographic,Uncertain,W28,,,"pyrazine, tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+0.5, -perrin1516,Cc1cnc(C)c(C)n1,"InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3",pKaH1,2.8,27,Predicted from plot of pK versus number of methyl groups,,Uncertain,C25,,,"pyrazine, trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1516,Cc1cnc(C)c(C)n1,"InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3",pKaH2,-3.5,27,Predicted from plot of pK versus number of methyl groups,,Uncertain,C25,,,"pyrazine, trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1517,c1cn[nH]c1,"InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)",pKaH1,2.48,25,From rate of hydrolysis of ethyl formate,Kin,Uncertain,D22,,,Pyrazole,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1518,CC1(C)C(=O)NN=C1N,"InChI=1S/C5H9N3O/c1-5(2)3(6)7-8-4(5)9/h1-2H3,(H2,6,7)(H,8,9)",pKaH1,2.1,,,,,V6,,,"pyrazole, 3-amino-4,5-dihydro-4,4-dimethyl-5-oxo-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1519,CC(C)C1C(=O)NN=C1N,"InChI=1S/C6H11N3O/c1-3(2)4-5(7)8-9-6(4)10/h3-4H,1-2H3,(H2,7,8)(H,9,10)",pKaH1,2.8,,,,,V6,,,"pyrazole, 3-amino-4,5-dihydro-4-isopropyl-5-oxo-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1520,NC1=NNC(=O)C1,"InChI=1S/C3H5N3O/c4-2-1-3(7)6-5-2/h1H2,(H2,4,5)(H,6,7)",pKaH1,2.9,,,,,V6,,,"pyrazole, 3-amino-4,5-dihydro-5-oxo-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1521,NC1=NN(c2ccccc2)C(=O)C1,"InChI=1S/C9H9N3O/c10-8-6-9(13)12(11-8)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)",pKaH1,1.2,,,,,V6,,,"pyrazole, 3-amino-4,5-dihydro-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1522,NCCc1cc[nH]n1,"InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)",pKaH1,9.61,25,"C=0.003, I=0.015, “mixed” constant",E3bg,Approximate,H55,,,"pyrazole, 3-(2-aminoethyl)-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1522,NCCc1cc[nH]n1,"InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)",pKaH2,2.02,20,c and I not stated,O5,Uncertain,H55,,,"pyrazole, 3-(2-aminoethyl)-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1523,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH1,5.04,18,C=0.01 to 0.04,"E3dh, R4",Approximate,K53,,,"pyrazole, 2,3-dihydro-4-dimethylamino-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1524,Cc1cc(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,1.45,25,No details,C1,Approximate,B79,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1524,Cc1cc(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,1.46,25,No details,,Uncertain,H10,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1524,Cc1cc(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",pKb,11.2,not_stated,Estimated from titration in glacial acetic acid,E3bg,Uncertain,V7,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin1524,Cc1cc(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,1.1,,No details,O5,Uncertain,R31,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1525,Cc1cc(=O)n(-c2ccccc2)[nH]1,"InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3",pKaH1,1.05,,No details,O5,Uncertain,R31,,,"pyrazole, 2,3-dihydro-5-methyl-3-oxo-2-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1526,O=c1cc[nH][nH]1,"InChI=1S/C3H4N2O/c6-3-1-2-4-5-3/h1-2H,(H2,4,5,6)",pKb,11.5,not_stated,Estimated from titration in glacial acetic acid,E3bg,Uncertain,V8,,,"pyrazole, 2,3-dihydro-3-oxo-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, -perrin1527,Cc1ccn(C)n1,"InChI=1S/C5H8N2/c1-5-3-4-7(2)6-5/h3-4H,1-2H3",pKaH1,3.11,25,,Solubility,Uncertain,D22,,,"pyrazole, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1528,Cc1cc(C)[nH]n1,"InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)",pKaH1,4.38,25,,Solubility,Uncertain,D22,,,"pyrazole, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1529,Cn1cccn1,"InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3",pKaH1,2.04,25,From rate of hydrolysis of ethyl formate,Kin,Uncertain,D22,,,"pyrazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1530,Cc1ccn[nH]1,"InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)",pKaH1,3.56,25,,Solubility,Uncertain,D22,,,"pyrazole, 3-methyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1532,c1ccnnc1,InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H,pKaH1,2.24,20,C=0.1,E3bg,Approximate,A39,,,Pyridazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1532,c1ccnnc1,InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H,pKaH1,2.96,20.5,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,Pyridazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1533,Nc1cccnn1,"InChI=1S/C4H5N3/c5-4-2-1-3-6-7-4/h1-3H,(H2,5,7)",pKaH1,5.19,20,No details,,Uncertain,A39,,,"pyridazine, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1534,Nc1ccnnc1,"InChI=1S/C4H5N3/c5-4-1-2-6-7-3-4/h1-3H,(H2,5,6)",pKaH1,6.65,20,C=0.02,E3bg,Approximate,A14,,,"pyridazine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1535,Cc1ccc(N)nn1,"InChI=1S/C5H7N3/c1-4-2-3-5(6)8-7-4/h2-3H,1H3,(H2,6,8)",pKaH1,5.29,20,C=0.01,E3bg,Approximate,M32,,,"pyridazine, 3-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1536,CCCCc1cccnn1,"InChI=1S/C8H12N2/c1-2-3-5-8-6-4-7-9-10-8/h4,6-7H,2-3,5H2,1H3",pKaH1,3.49,18,"C=0.004, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1537,NC(=O)c1cccnn1,"InChI=1S/C5H5N3O/c6-5(9)4-2-1-3-7-8-4/h1-3H,(H2,6,9)",pKaH1,1,,No details,O,Uncertain,R29,,,"pyridazine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1538,NC(=O)c1ccnnc1,"InChI=1S/C5H5N3O/c6-5(9)4-1-2-7-8-3-4/h1-3H,(H2,6,9)",pKaH1,1,,No details,O,Uncertain,R29,,,"pyridazine, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1539,Cn1ccc(=O)cn1,"InChI=1S/C5H6N2O/c1-7-3-2-5(8)4-6-7/h2-4H,1H3",pKaH1,1.02,20,"C=6x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyridazine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1539,Cn1ccc(=O)cn1,"InChI=1S/C5H6N2O/c1-7-3-2-5(8)4-6-7/h2-4H,1H3",pKaH1,1.1,,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,E17,,,"pyridazine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1540,Cn1ncccc1=O,"InChI=1S/C5H6N2O/c1-7-5(8)3-2-4-6-7/h2-4H,1H3",pKaH1,-2.1,20,"C=1.4x10-4, unstable in aq. H2SO4 solutions",O6,Uncertain,A29,,,"pyridazine, 1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1541,Cn1ccc(=S)cn1,"InChI=1S/C5H6N2S/c1-7-3-2-5(8)4-6-7/h2-4H,1H3",pKaH1,-0.83,20,"C=4x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"pyridazine, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin1542,Cn1ncccc1=S,"InChI=1S/C5H6N2S/c1-7-5(8)3-2-4-6-7/h2-4H,1H3",pKaH1,-2.95,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"pyridazine, 2,3-dihydro-2-methyl-3-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin1543,Oc1ccc(O)nn1,"InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKaH1,-2.2,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"pyridazine, 3,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1543,Oc1ccc(O)nn1,"InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKa1,5.71,20,C=0.02,E3bg,Approximate,A50,,,"pyridazine, 3,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), -perrin1543,Oc1ccc(O)nn1,"InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKa2,~13,20,C=0.02,E3bg,Uncertain,A50,,,"pyridazine, 3,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), -perrin1544,COc1ccc(OC)nn1,"InChI=1S/C6H8N2O2/c1-9-5-3-4-6(10-2)8-7-5/h3-4H,1-2H3",pKaH1,1.61,20,C=0.02,E3bg,Uncertain,A50,,,"pyridazine, 3,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1545,Cc1ccnnc1C,"InChI=1S/C6H8N2/c1-5-3-4-7-8-6(5)2/h3-4H,1-2H3",pKaH1,4.1,16,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1546,Cc1cnnc(C)c1,"InChI=1S/C6H8N2/c1-5-3-6(2)8-7-4-5/h3-4H,1-2H3",pKaH1,4.11,17.5,"C=0.004, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1547,Cc1ccc(C)nn1,"InChI=1S/C6H8N2/c1-5-3-4-6(2)8-7-5/h3-4H,1-2H3",pKaH1,3.99,16.5,"C=0.004, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1548,Cc1cnncc1C,"InChI=1S/C6H8N2/c1-5-3-7-8-4-6(5)2/h3-4H,1-2H3",pKaH1,4.13,16,"C=0.002, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1549,CCc1cccnn1,"InChI=1S/C6H8N2/c1-2-6-4-3-5-7-8-6/h3-5H,2H2,1H3",pKaH1,3.58,16.5,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1550,CCc1cc(C)nnc1C,"InChI=1S/C8H12N2/c1-4-8-5-6(2)9-10-7(8)3/h5H,4H2,1-3H3",pKaH1,4.73,17.5,"C=0.004, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 4-ethyl-3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1551,CCc1ccc(C)nn1,"InChI=1S/C7H10N2/c1-3-7-5-4-6(2)8-9-7/h4-5H,3H2,1-2H3",pKaH1,4.17,20,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3-ethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1552,CCc1ccnnc1C,"InChI=1S/C7H10N2/c1-3-7-4-5-8-9-6(7)2/h4-5H,3H2,1-2H3",pKaH1,4.03,20.5,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 4-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1553,CCc1cnnc(C)c1,"InChI=1S/C7H10N2/c1-3-7-4-6(2)9-8-5-7/h4-5H,3H2,1-2H3",pKaH1,4.17,17,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 4-ethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1554,CCN1NC(C)=CC(C)=C1C,"InChI=1S/C9H16N2/c1-5-11-9(4)7(2)6-8(3)10-11/h6,10H,5H2,1-4H3",pKaH1,5.17,16.5,C=0.002,E3d,Uncertain,L29,,,"pyridazine, 1-ethyl-3,5,6-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1555,Oc1cccnn1,"InChI=1S/C4H4N2O/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)",pKaH1,-1.8,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"pyridazine, 3-hydroxy-",['manual_inconsistent'],1,,perrin,,AH,,H2SO4 -perrin1555,Oc1cccnn1,"InChI=1S/C4H4N2O/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)",pKa1,10.5,20,C=0.02,E3bg,Approximate,A50,,,"pyridazine, 3-hydroxy-",['manual_inconsistent'],1,,perrin,,A,, -perrin1556,Oc1ccnnc1,"InChI=1S/C4H4N2O/c7-4-1-2-5-6-3-4/h1-3H,(H,5,7)",pKaH1,1.07,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"pyridazine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1556,Oc1ccnnc1,"InChI=1S/C4H4N2O/c7-4-1-2-5-6-3-4/h1-3H,(H,5,7)",pKa1,8.72,20,C=0.02,E3bg,Approximate,A50,,,"pyridazine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1557,Sc1cccnn1,"InChI=1S/C4H4N2S/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)",pKaH1,-2.68,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"pyridazine, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1557,Sc1cccnn1,"InChI=1S/C4H4N2S/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)",pKa1,8.32,20,C=0.005,E3bg,Approximate,A29,,,"pyridazine, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1558,Sc1ccnnc1,"InChI=1S/C4H4N2S/c7-4-1-2-5-6-3-4/h1-3H,(H,5,7)",pKaH1,-0.75,20,"C=4x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"pyridazine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1558,Sc1ccnnc1,"InChI=1S/C4H4N2S/c7-4-1-2-5-6-3-4/h1-3H,(H,5,7)",pKa1,6.55,20,C=0.001,E3bg,Approximate,A29,,,"pyridazine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1559,COc1cccnn1,"InChI=1S/C5H6N2O/c1-8-5-3-2-4-6-7-5/h2-4H,1H3",pKaH1,2.48,20,C=0.02,E3bg,Approximate,A50,,,"pyridazine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1560,COc1ccnnc1,"InChI=1S/C5H6N2O/c1-8-5-2-3-6-7-4-5/h2-4H,1H3",pKaH1,3.66,20,C=0.02,E3bg,Approximate,A50,,,"pyridazine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1561,Cc1cccnn1,"InChI=1S/C5H6N2/c1-5-3-2-4-6-7-5/h2-4H,1H3",pKaH1,3.46,16.5,"C=0.004, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1562,Cc1ccnnc1,"InChI=1S/C5H6N2/c1-5-2-3-6-7-4-5/h2-4H,1H3",pKaH1,2.92,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"pyridazine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1562,Cc1ccnnc1,"InChI=1S/C5H6N2/c1-5-2-3-6-7-4-5/h2-4H,1H3",pKaH1,3.53,16.5,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1563,CCCc1ccc(C)nn1,"InChI=1S/C8H12N2/c1-3-4-8-6-5-7(2)9-10-8/h5-6H,3-4H2,1-2H3",pKaH1,4.25,17.5,"C=0.004, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3-methyl-6-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1564,CSc1cccnn1,"InChI=1S/C5H6N2S/c1-8-5-3-2-4-6-7-5/h2-4H,1H3",pKaH1,2.26,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyridazine, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1565,CSc1ccnnc1,"InChI=1S/C5H6N2S/c1-8-5-2-3-6-7-4-5/h2-4H,1H3",pKaH1,3.24,20,C=0.005,E3bg,Approximate,A29,,,"pyridazine, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1566,CCCCCc1cccnn1,"InChI=1S/C9H14N2/c1-2-3-4-6-9-7-5-8-10-11-9/h5,7-8H,2-4,6H2,1H3",pKaH1,3.7,19,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3-n-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1567,CCCc1cccnn1,"InChI=1S/C7H10N2/c1-2-4-7-5-3-6-8-9-7/h3,5-6H,2,4H2,1H3",pKaH1,3.59,16.5,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1568,Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-3-5-9(6-4-8)17(15,16)14-10-2-1-7-12-13-10/h1-7H,11H2,(H,13,14)",pKa1,7.06,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"pyridazine, 3-sulphanilamido-",['manual_inconsistent'],1,,perrin,,A,, -perrin1568,Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-3-5-9(6-4-8)17(15,16)14-10-2-1-7-12-13-10/h1-7H,11H2,(H,13,14)",pKb1,11.52,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"pyridazine, 3-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1568,Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-3-5-9(6-4-8)17(15,16)14-10-2-1-7-12-13-10/h1-7H,11H2,(H,13,14)",pKb2,12.7,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"pyridazine, 3-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1569,Cc1nnc(C)c(C)c1C,InChI=1S/C8H12N2/c1-5-6(2)8(4)10-9-7(5)3/h1-4H3,pKaH1,5.36,16.5,C=0.001,E3d,Uncertain,L29,,,"pyridazine, 3,4,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1570,Cc1cc(C)c(C)nn1,"InChI=1S/C7H10N2/c1-5-4-6(2)8-9-7(5)3/h4H,1-3H3",pKaH1,4.81,16,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1572,CN1C=C(O)C=C[NH2+]1.[Cl-],"InChI=1S/C5H8N2O.ClH/c1-7-4-5(8)2-3-6-7;/h2-4,6,8H,1H3;1H",pKaH1,1.71,20,C=0.01,E3bg,Uncertain,M29,,,4-Hydroxy-2-methylpyridazinium chloride,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1573,CN1NC=CC=C1S,"InChI=1S/C5H8N2S/c1-7-5(8)3-2-4-6-7/h2-4,6,8H,1H3",pKaH1,-2.95,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,N(2)-Methyl-3-mercaptopyridazine,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin1574,c1cncnc1,InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H,pKaH1,1.23,20,C=0.07,E3bg,Uncertain,A39,,,Pyrimidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1574,c1cncnc1,InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H,pKaH1,1.31,,No details,E3b,Uncertain,B76,,,Pyrimidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1574,c1cncnc1,InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H,pKaH2,-6.3,20,In aq. H2SO4 solutions,O6,Uncertain,A52,,,Pyrimidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin1575,Nc1ncccn1,"InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)",pKaH1,3.45,20,C=0.1,E3bg,Approximate,A39,,,"pyrimidine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1576,Nc1ccncn1,"InChI=1S/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7)",pKaH1,5.69,20,C=0.005,E3bg,Approximate,A39,,,"pyrimidine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1577,Nc1cncnc1,"InChI=1S/C4H5N3/c5-4-1-6-3-7-2-4/h1-3H,5H2",pKaH1,2.51,25,C=0.1,E3bg,Approximate,W27,,,"pyrimidine, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1577,Nc1cncnc1,"InChI=1S/C4H5N3/c5-4-1-6-3-7-2-4/h1-3H,5H2",pKaH1,2.53,40,C=0.1,E3bg,Approximate,W27,,,"pyrimidine, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1577,Nc1cncnc1,"InChI=1S/C4H5N3/c5-4-1-6-3-7-2-4/h1-3H,5H2",pKaH1,2.83,20,No details,,Uncertain,A39,,,"pyrimidine, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1578,Cc1ncc(CN)c(N)n1,"InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)",pKaH1,7.1,,No details,,Uncertain,K56,,,"pyrimidine, 4-amino-5-aminomethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1578,Cc1ncc(CN)c(N)n1,"InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)",pKaH2,4,,No details,,Uncertain,K56,,,"pyrimidine, 4-amino-5-aminomethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1579,Nc1ncc(Br)cn1,"InChI=1S/C4H4BrN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)",pKaH1,1.95,20,C=1.7x10-4,O6,Approximate,B118,,,"pyrimidine, 2-amino-5-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1580,Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O,"InChI=1S/C7H7ClN4O4/c8-7-11-4(6(15)16)3(9)5(12-7)10-1-2(13)14/h1,9H2,(H,13,14)(H,15,16)(H,10,11,12)",pKaH1,3.05,25,C=0.004,E3bg,Uncertain,C36,,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, -perrin1580,Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O,"InChI=1S/C7H7ClN4O4/c8-7-11-4(6(15)16)3(9)5(12-7)10-1-2(13)14/h1,9H2,(H,13,14)(H,15,16)(H,10,11,12)",pKa1,4.48,25,C=0.004,E3bg,Uncertain,C36,,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,Room, -perrin1581,CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)O)n1,"InChI=1S/C9H13N5O4/c1-14(2)9-12-6(8(17)18)5(10)7(13-9)11-3-4(15)16/h3,10H2,1-2H3,(H,15,16)(H,17,18)(H,11,12,13)",pKaH1,9.85,25,C=0.005,E3bg,Uncertain,C36,,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, -perrin1581,CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)O)n1,"InChI=1S/C9H13N5O4/c1-14(2)9-12-6(8(17)18)5(10)7(13-9)11-3-4(15)16/h3,10H2,1-2H3,(H,15,16)(H,17,18)(H,11,12,13)",pKaH1,9.77,25,C=0.005,O5,Uncertain,C36,,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, -perrin1582,CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1,"InChI=1S/C9H12N4O5/c1-2-18-9-12-6(8(16)17)5(10)7(13-9)11-3-4(14)15/h2-3,10H2,1H3,(H,14,15)(H,16,17)(H,11,12,13)",pKaH1,3.6,25,C=0.002,E3bg,Uncertain,C36,,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, -perrin1582,CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1,"InChI=1S/C9H12N4O5/c1-2-18-9-12-6(8(16)17)5(10)7(13-9)11-3-4(14)15/h2-3,10H2,1H3,(H,14,15)(H,16,17)(H,11,12,13)",pKa1,7.33,25,C=0.002,E3bg,Uncertain,C36,,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,Room, -perrin1583,CC(=Nc1ncncc1N)C(=O)O,"InChI=1S/C7H8N4O2/c1-4(7(12)13)11-6-5(8)2-9-3-10-6/h2-3H,8H2,1H3,(H,12,13)",pKaH1,3.04,20,No details,,Uncertain,A25,,,"pyrimidine, 5-amino-4-(1-carboxyethylidene)imino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1583,CC(=Nc1ncncc1N)C(=O)O,"InChI=1S/C7H8N4O2/c1-4(7(12)13)11-6-5(8)2-9-3-10-6/h2-3H,8H2,1H3,(H,12,13)",pKa1,7.1,20,No details,,Uncertain,A25,,,"pyrimidine, 5-amino-4-(1-carboxyethylidene)imino-",['manual_no_smiles'],1,,perrin,,A,, -perrin1584,Nc1ncncc1NCC(=O)O,"InChI=1S/C6H8N4O2/c7-6-4(1-8-3-10-6)9-2-5(11)12/h1,3,9H,2H2,(H,11,12)(H2,7,8,10)",pKaH1,2.99,20,C=0.01,E3bg,Approximate,A32,,,"pyrimidine, 4-amino-5-carboxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1584,Nc1ncncc1NCC(=O)O,"InChI=1S/C6H8N4O2/c7-6-4(1-8-3-10-6)9-2-5(11)12/h1,3,9H,2H2,(H,11,12)(H2,7,8,10)",pKa1,6.7,20,C=0.01,E3bg,Approximate,A32,,,"pyrimidine, 4-amino-5-carboxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1585,Nc1cncnc1NCC(=O)O,"InChI=1S/C6H8N4O2/c7-4-1-8-3-10-6(4)9-2-5(11)12/h1,3H,2,7H2,(H,11,12)(H,8,9,10)",pKaH1,2.9,20,"C=0.03, pk1 uncert. because of tendency to ring-closure",E3bg,Uncertain,A19,,,"pyrimidine, 5-amino-4-carboxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1585,Nc1cncnc1NCC(=O)O,"InChI=1S/C6H8N4O2/c7-4-1-8-3-10-6(4)9-2-5(11)12/h1,3H,2,7H2,(H,11,12)(H,8,9,10)",pKa1,6.59,20,C=0.03,E3bg,Approximate,A19,,,"pyrimidine, 5-amino-4-carboxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1586,Nc1cc(Cl)ncn1,"InChI=1S/C4H4ClN3/c5-3-1-4(6)8-2-7-3/h1-2H,(H2,6,7,8)",pKaH1,2.1,20,C=0.005,E3bg,Uncertain,B117,,,"pyrimidine, 4-amino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1587,Cc1cc(N)nc(Nc2ccc(Cl)cc2)n1,"InChI=1S/C11H11ClN4/c1-7-6-10(13)16-11(14-7)15-9-4-2-8(12)3-5-9/h2-6H,1H3,(H3,13,14,15,16)",pKaH1,6.6,25,I variable,O5,Uncertain,G2,,,"pyrimidine, 4-amino-2-(4-chloroanilino)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1588,CNc1nc(N)cc(Cl)n1,"InChI=1S/C5H7ClN4/c1-8-5-9-3(6)2-4(7)10-5/h2H,1H3,(H3,7,8,9,10)",pKaH1,3.79,20,C=0.005,E3bg,Approximate,B124,,,"pyrimidine, 4-amino-6-chloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1589,Cn1c(N)nc(Cl)cc1=N,"InChI=1S/C5H7ClN4/c1-10-4(7)2-3(6)9-5(10)8/h2,7H,1H3,(H2,8,9)",pKaH1,9.87,20,C=0.01,E3bg,Approximate,B124,,,"pyrimidine, 2-amino-4-chloro-1,6-dihydro-6-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1590,CCOC(=O)CNc1nc(Cl)ncc1N,"InChI=1S/C8H11ClN4O2/c1-2-15-6(14)4-11-7-5(10)3-12-8(9)13-7/h3H,2,4,10H2,1H3,(H,11,12,13)",pKaH1,2.61,20,C=0.0025,E3bg,Approximate,C34,,,"pyrimidine, 5-amino-2-chloro-4-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1590,CCOC(=O)CNc1nc(Cl)ncc1N,"InChI=1S/C8H11ClN4O2/c1-2-15-6(14)4-11-7-5(10)3-12-8(9)13-7/h3H,2,4,10H2,1H3,(H,11,12,13)",pKaH1,2.57,20,In aq. HCl solutions,O6,Approximate,C34,,,"pyrimidine, 5-amino-2-chloro-4-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin1591,CCN(CC)CCNc1nc(N)nc(C)c1C,"InChI=1S/C12H23N5/c1-5-17(6-2)8-7-14-11-9(3)10(4)15-12(13)16-11/h5-8H2,1-4H3,(H3,13,14,15,16)",pKaH1,9.7,25,I variable,E3bg,Uncertain,G2,,,"pyrimidine, 2-amino-4-diethylaminoethylamino-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1591,CCN(CC)CCNc1nc(N)nc(C)c1C,"InChI=1S/C12H23N5/c1-5-17(6-2)8-7-14-11-9(3)10(4)15-12(13)16-11/h5-8H2,1-4H3,(H3,13,14,15,16)",pKaH2,7.9,25,I variable,E3bg,Uncertain,G2,,,"pyrimidine, 2-amino-4-diethylaminoethylamino-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1592,CCN(CC)CCNc1cc(C)nc(N)n1,"InChI=1S/C11H21N5/c1-4-16(5-2)7-6-13-10-8-9(3)14-11(12)15-10/h8H,4-7H2,1-3H3,(H3,12,13,14,15)",pKaH1,9.55,25,I~0.01,E3bg,Uncertain,G2,,,"pyrimidine, 2-amino-4-diethylaminoethylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1592,CCN(CC)CCNc1cc(C)nc(N)n1,"InChI=1S/C11H21N5/c1-4-16(5-2)7-6-13-10-8-9(3)14-11(12)15-10/h8H,4-7H2,1-3H3,(H3,12,13,14,15)",pKaH2,7.5,25,I~0.01,E3bg,Uncertain,G2,,,"pyrimidine, 2-amino-4-diethylaminoethylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1592,CCN(CC)CCNc1cc(C)nc(N)n1,"InChI=1S/C11H21N5/c1-4-16(5-2)7-6-13-10-8-9(3)14-11(12)15-10/h8H,4-7H2,1-3H3,(H3,12,13,14,15)",pKaH2,7.7,25,I variable,O5,Uncertain,G2,,,"pyrimidine, 2-amino-4-diethylaminoethylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1593,CCN(CC)CCNc1nc(C)cc(N)n1,"InChI=1S/C11H21N5/c1-4-16(5-2)7-6-13-11-14-9(3)8-10(12)15-11/h8H,4-7H2,1-3H3,(H3,12,13,14,15)",pKaH1,9.8,25,I~0.01,E3bg,Uncertain,G11,,,"pyrimidine, 4-amino-2-diethylaminoethylamino-6-methyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1593,CCN(CC)CCNc1nc(C)cc(N)n1,"InChI=1S/C11H21N5/c1-4-16(5-2)7-6-13-11-14-9(3)8-10(12)15-11/h8H,4-7H2,1-3H3,(H3,12,13,14,15)",pKaH2,6.85,25,I~0.01,E3bg,Uncertain,G11,,,"pyrimidine, 4-amino-2-diethylaminoethylamino-6-methyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1593,CCN(CC)CCNc1nc(C)cc(N)n1,"InChI=1S/C11H21N5/c1-4-16(5-2)7-6-13-11-14-9(3)8-10(12)15-11/h8H,4-7H2,1-3H3,(H3,12,13,14,15)",pKaH2,7.1,25,I variable,O5,Uncertain,G11,,,"pyrimidine, 4-amino-2-diethylaminoethylamino-6-methyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1594,Cc1cn(C)c(=O)nc1N,"InChI=1S/C6H9N3O/c1-4-3-9(2)6(10)8-5(4)7/h3H,1-2H3,(H2,7,8,10)",pKaH1,4.69,not_stated,In 0.025M acetate buffers,O5,Uncertain,F32,,,"pyrimidine, 4-amino-1,2-dihydro-1,5-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1595,Cn1ccc(=N)nc1N,"InChI=1S/C5H8N4/c1-9-3-2-4(6)8-5(9)7/h2-3H,1H3,(H3,6,7,8)",pKaH1,12.9,10.5,C=7x10-5,O7,Uncertain,B124,,,"pyrimidine, 2-amino-1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1596,Cn1cnc(N)cc1=N,"InChI=1S/C5H8N4/c1-9-3-8-4(6)2-5(9)7/h2-3,7H,6H2,1H3",pKaH1,11.94,20,"C=0.01, as hydrochloride",E3bg,Approximate,B122,,,"pyrimidine, 4-amino-1,6-dihydro-6-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1597,Cn1cnc(=N)c(N)c1,"InChI=1S/C5H8N4/c1-9-2-4(6)5(7)8-3-9/h2-3,7H,6H2,1H3",pKaH1,>=12.43,20,C=0.05,E3bg,Uncertain,B124,,,"pyrimidine, 5-amino-1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1598,CSc1cc(=N)nc(N)n1C,"InChI=1S/C6H10N4S/c1-10-5(11-2)3-4(7)9-6(10)8/h3H,1-2H3,(H3,7,8,9)",pKaH1,>=11.9,20,C=0.1,E3bg,Uncertain,B124,,,"pyrimidine, 2-amino-1,4-dihydro-4-imino-1-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1599,CSc1cc(=N)n(C)c(N)n1,"InChI=1S/C6H10N4S/c1-10-4(7)3-5(11-2)9-6(10)8/h3,7H,1-2H3,(H2,8,9)",pKaH1,>=11.2,20,C=0.02,E3bg,Uncertain,B124,,,"pyrimidine, 2-amino-3,4-dihydro-4-imino-3-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1600,CSc1nc(=N)c(N)cn1C,"InChI=1S/C6H10N4S/c1-10-3-4(7)5(8)9-6(10)11-2/h3,8H,7H2,1-2H3",pKaH1,>=12.53,20,C=0.05,E3bg,Uncertain,B124,,,"pyrimidine, 5-amino-1,4-dihydro-4-imino-1-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1601,Cn1cc([N+](=O)[O-])c(N)nc1=O,"InChI=1S/C5H6N4O3/c1-8-2-3(9(11)12)4(6)7-5(8)10/h2H,1H3,(H2,6,7,10)",pKaH1,1.35,not_stated,,"O6, O5",Uncertain,F31,,,"pyrimidine, 4-amino-1,2-dihydro-1-methyl-5-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1601,Cn1cc([N+](=O)[O-])c(N)nc1=O,"InChI=1S/C5H6N4O3/c1-8-2-3(9(11)12)4(6)7-5(8)10/h2H,1H3,(H2,6,7,10)",pKa1,10.55,not_stated,,"O6, O5",Uncertain,F31,,,"pyrimidine, 4-amino-1,2-dihydro-1-methyl-5-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1602,Cn1ccc(N)nc1=O,"InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)",pKaH1,4.57,,No details,,Uncertain,K12,,,"pyrimidine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1602,Cn1ccc(N)nc1=O,"InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)",pKaH1,4.48,not_stated,In 0.025M acetate buffers,O5,Uncertain,F30,,,"pyrimidine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1603,Cn1cnc(N)cc1=O,"InChI=1S/C5H7N3O/c1-8-3-7-4(6)2-5(8)9/h2-3H,6H2,1H3",pKaH1,0.98,20,,E3bg,Uncertain,B117,,,"pyrimidine, 4-amino-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1604,Cn1c(N)ccnc1=O,"InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3",pKaH1,7.4,25,"I=0.1, ""mixed"" constant",O5,Uncertain,B109,,,"pyrimidine, 4-amino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1605,Cn1c(N)ccnc1=S,"InChI=1S/C5H7N3S/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3",pKaH1,0,20,In aq. H2SO4 solutions,O5,Uncertain,B117,,,"pyrimidine, 6-amino-1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin1605,Cn1c(N)ccnc1=S,"InChI=1S/C5H7N3S/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3",pKa1,9.88,20,In aq. H2SO4 solutions,O5,Approximate,B117,,,"pyrimidine, 6-amino-1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,,H2SO4 -perrin1606,Cc1cc(C)nc(N)n1,"InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)",pKaH1,4.82,20,C=0.006,E3bg,Approximate,A39,,,"pyrimidine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1606,Cc1cc(C)nc(N)n1,"InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)",pKaH1,4.95,25,I=0.005,E3bg,Uncertain,G2,,,"pyrimidine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1606,Cc1cc(C)nc(N)n1,"InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)",pKaH1,5,25,I variable,O5,Uncertain,G2,,,"pyrimidine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1607,CN(C)c1ccnc(N)n1,"InChI=1S/C6H10N4/c1-10(2)5-3-4-8-6(7)9-5/h3-4H,1-2H3,(H2,7,8,9)",pKaH1,7.94,20,C=0.005,E3bg,Approximate,B115,,,"pyrimidine, 2-amino-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1608,CCOC(=O)CNc1nc(N(C)C)nc(C(=O)OCC)c1N,"InChI=1S/C13H21N5O4/c1-5-21-8(19)7-15-11-9(14)10(12(20)22-6-2)16-13(17-11)18(3)4/h5-7,14H2,1-4H3,(H,15,16,17)",pKaH1,6.12,25,C=0.001,E3bg,Uncertain,C26,,,"pyrimidine, 5-amino-2-dimethylamino-4-ethoxycarbonyl-6-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, -perrin1609,Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1,"InChI=1S/C16H13N3/c17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h1-11H,(H2,17,18,19)",pKaH1,3.74,20,In formate and acetate buffers,O5,Approximate,B115,,,"pyrimidine, 2-amino-4,6-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1610,CCOC(=O)CNc1nc(OCC)nc(C(=O)OCC)c1N,"InChI=1S/C13H20N4O5/c1-4-20-8(18)7-15-11-9(14)10(12(19)21-5-2)16-13(17-11)22-6-3/h4-7,14H2,1-3H3,(H,15,16,17)",pKaH1,4.58,25,C=0.001,E3bg,Uncertain,C36,,,"pyrimidine, 5-amino-2-ethoxy-4-ethoxycarbonyl-6-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, -perrin1611,Nc1nc(O)ncc1F,"InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",pKaH1,2.9,not_stated,In aq. HCl solutions,O5,Uncertain,W17,," For pKs of hydroxyderivatives of 2- and 4-aminopyrimidines in 50% ethanol, see ref. D18","pyrimidine, 4-amino-5-fluoro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin1612,Nc1nccc(O)n1,"InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)",pKaH1,3.96,20,"C=0.08, as hydrochloride",O5,Approximate,B124,,,"pyrimidine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1612,Nc1nccc(O)n1,"InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)",pKa1,9.63,20,"C=0.08, as hydrochloride",O5,Approximate,B124,,,"pyrimidine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1612,Nc1nccc(O)n1,"InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)",pKaH1,3.91,25,"C=0.08, as hydrochloride",E3bh,Approximate,L25,,,"pyrimidine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1612,Nc1nccc(O)n1,"InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)",pKa1,9.54,25,"C=0.08, as hydrochloride",E3bh,Approximate,L25,,,"pyrimidine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1613,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.38,not_stated,"0.025M acetate buffers (K1), NaOH (K2)","O5, O7",Uncertain,S43,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1613,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKa1,12.2,not_stated,"0.025M acetate buffers (K1), NaOH (K2)","O5, O7",Uncertain,S43,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1613,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.6,25,Concentration not stated,E3bh,Uncertain,L25,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1613,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKa1,12.16,25,Concentration not stated,E3bh,Uncertain,L25,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1613,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.57,not_stated,Acetate buffers,O5,Uncertain,W17,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1614,Nc1cc(O)ncn1,"InChI=1S/C4H5N3O/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)",pKaH1,1.36,20,C=0.05,E3bg,Uncertain,B117,,,"pyrimidine, 4-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1614,Nc1cc(O)ncn1,"InChI=1S/C4H5N3O/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)",pKa1,10.08,20,C=0.01,E3bg,Approximate,B117,,,"pyrimidine, 4-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1615,Nc1ncncc1NC(=O)CO,"InChI=1S/C6H8N4O2/c7-6-4(1-8-3-9-6)10-5(12)2-11/h1,3,11H,2H2,(H,10,12)(H2,7,8,9)",pKaH1,~6,,No details,,Uncertain,A19,,,"pyrimidine, 4-amino-5-hydroxyacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1616,Cc1cnc(O)nc1N,"InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)",pKaH1,4.6,not_stated,"0.025M acetate buffers (K1), NaOH (K2)","O5, O7",Uncertain,S43,,,"pyrimidine, 4-amino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1616,Cc1cnc(O)nc1N,"InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)",pKa1,12.4,not_stated,"0.025M acetate buffers (K1), NaOH (K2)","O5, O7",Uncertain,S43,,,"pyrimidine, 4-amino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1617,CNc1nc(N)cc(O)n1,"InChI=1S/C5H8N4O/c1-7-5-8-3(6)2-4(10)9-5/h2H,1H3,(H4,6,7,8,9,10)",pKaH1,3.2,20,"C=0.005 (K1), 0.01 (K2)",E3bg,Approximate,B124,,,"pyrimidine, 4-amino-6-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1617,CNc1nc(N)cc(O)n1,"InChI=1S/C5H8N4O/c1-7-5-8-3(6)2-4(10)9-5/h2H,1H3,(H4,6,7,8,9,10)",pKa1,11.06,20,"C=0.005 (K1), 0.01 (K2)",E3bg,Approximate,B124,,,"pyrimidine, 4-amino-6-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1618,Nc1nc(O)ncc1[N+](=O)[O-],"InChI=1S/C4H4N4O3/c5-3-2(8(10)11)1-6-4(9)7-3/h1H,(H3,5,6,7,9)",pKaH1,<3,20,C=0.001,E3bg,Uncertain,B114,,,"pyrimidine, 4-amino-2-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1618,Nc1nc(O)ncc1[N+](=O)[O-],"InChI=1S/C4H4N4O3/c5-3-2(8(10)11)1-6-4(9)7-3/h1H,(H3,5,6,7,9)",pKa1,7.4,20,C=0.001,E3bg,Approximate,B114,,,"pyrimidine, 4-amino-2-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1619,NC1=NC(O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1[N+](=O)[O-],"InChI=1S/C9H14N4O7/c10-7-3(13(18)19)1-12(9(17)11-7)8-6(16)5(15)4(2-14)20-8/h1,4-6,8-9,14-17H,2H2,(H2,10,11)/t4-,5-,6-,8-,9?/m1/s1",pKaH1,1.1,not_stated,,"O6, O5",Uncertain,F31,,,"pyrimidine, 4-amino-2-hydroxy-5-nitro-1-β-D-ribofuranosyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1619,NC1=NC(O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1[N+](=O)[O-],"InChI=1S/C9H14N4O7/c10-7-3(13(18)19)1-12(9(17)11-7)8-6(16)5(15)4(2-14)20-8/h1,4-6,8-9,14-17H,2H2,(H2,10,11)/t4-,5-,6-,8-,9?/m1/s1",pKa1,9.12,not_stated,,"O6, O5",Uncertain,F31,,,"pyrimidine, 4-amino-2-hydroxy-5-nitro-1-β-D-ribofuranosyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin1620,Nc1ccnc(S)n1,"InChI=1S/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,3.29,20,C=0.01,E3bg,Approximate,B114,,,"pyrimidine, 4-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1620,Nc1ccnc(S)n1,"InChI=1S/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKa1,10.66,20,C=0.01,E3bg,Approximate,B114,,,"pyrimidine, 4-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1621,COc1nccc(N)n1,"InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)",pKaH1,5.3,not_stated,0.025M acetate buffers,O5,Uncertain,S43,,,"pyrimidine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1622,COc1cc(N)ncn1,"InChI=1S/C5H7N3O/c1-9-5-2-4(6)7-3-8-5/h2-3H,1H3,(H2,6,7,8)",pKaH1,4,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1623,Cc1ccnc(N)n1,"InChI=1S/C5H7N3/c1-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)",pKaH1,4.11,20,C=0.017,E3bg,Approximate,A39,,,"pyrimidine, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1623,Cc1ccnc(N)n1,"InChI=1S/C5H7N3/c1-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)",pKaH1,4.16,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1624,Cc1cc(N)ncn1,"InChI=1S/C5H7N3/c1-4-2-5(6)8-3-7-4/h2-3H,1H3,(H2,6,7,8)",pKaH1,6.16,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1625,Cc1ncncc1N,"InChI=1S/C5H7N3/c1-4-5(6)2-7-3-8-4/h2-3H,6H2,1H3",pKaH1,3.06,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 5-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1626,CNc1nccc(N)n1,"InChI=1S/C5H8N4/c1-7-5-8-3-2-4(6)9-5/h2-3H,1H3,(H3,6,7,8,9)",pKaH1,7.53,20,C=0.005,E3bg,Approximate,B124,,,"pyrimidine, 4-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1627,CNc1cc(N)ncn1,"InChI=1S/C5H8N4/c1-7-5-2-4(6)8-3-9-5/h2-3H,1H3,(H3,6,7,8,9)",pKaH1,6.3,20,C=0.005,E3bg,Approximate,B122,,,"pyrimidine, 4-amino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1628,CNc1ncnc(N)c1[N+](=O)[O-],"InChI=1S/C5H7N5O2/c1-7-5-3(10(11)12)4(6)8-2-9-5/h2H,1H3,(H3,6,7,8,9)",pKaH1,2.73,20,C=2.5x10-5,O5,Approximate,B122,,,"pyrimidine, 4-amino-6-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1629,Nc1ncc([N+](=O)[O-])cn1,"InChI=1S/C4H4N4O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H,(H2,5,6,7)",pKaH1,0.35,20,,O6,Approximate,B118,,,"pyrimidine, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1630,Nc1ccc(S(=O)(=O)Nc2nccc(N)n2)cc1,"InChI=1S/C10H11N5O2S/c11-7-1-3-8(4-2-7)18(16,17)15-10-13-6-5-9(12)14-10/h1-6H,11H2,(H3,12,13,14,15)",pKb,10.87,,,E3bh,Uncertain,B47,,,"pyrimidine, 4-amino-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1630,Nc1ccc(S(=O)(=O)Nc2nccc(N)n2)cc1,"InChI=1S/C10H11N5O2S/c11-7-1-3-8(4-2-7)18(16,17)15-10-13-6-5-9(12)14-10/h1-6H,11H2,(H3,12,13,14,15)",pKaH2,9.44,,,E3bh,Uncertain,B47,,,"pyrimidine, 4-amino-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1631,NC1=NCCCN1,"InChI=1S/C4H9N3/c5-4-6-2-1-3-7-4/h1-3H2,(H3,5,6,7)",pKaH1,14.11,20,"C=8x10-4, as sulphate, aq. KOH solutions -fBH+ taken equal to f+/-(KOH), neutral molecule unstable",O7,Uncertain,E30,,,"pyrimidine, 2-amino-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,KOH -perrin1632,Nc1ncncc1NC(=O)C(F)(F)F,"InChI=1S/C6H5F3N4O/c7-6(8,9)5(14)13-3-1-11-2-12-4(3)10/h1-2H,(H,13,14)(H2,10,11,12)",pKaH1,3.91,20,C=0.005,E3bg,Approximate,A25,,,"pyrimidine, 4-amino-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1633,c1ccc(CC2=NCCCN2)cc1,"InChI=1S/C11H14N2/c1-2-5-10(6-3-1)9-11-12-7-4-8-13-11/h1-3,5-6H,4,7-9H2,(H,12,13)",pKaH1,13.01,20,"C=4x10-4, fBH+ taken equal f+/-(KOH)",O7,Uncertain,E30,,,"pyrimidine, 2-benzyl-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,KOH -perrin1634,CN(C)c1cc(N(C)C)ncn1,"InChI=1S/C8H14N4/c1-11(2)7-5-8(12(3)4)10-6-9-7/h5-6H,1-4H3",pKaH1,6.34,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4,6-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1635,CNc1cncnc1NC,"InChI=1S/C6H10N4/c1-7-5-3-9-4-10-6(5)8-2/h3-4,7H,1-2H3,(H,8,9,10)",pKaH1,6.77,20,C=0.005,E3bg,Approximate,A25,,,"pyrimidine, 4,5-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1636,CNc1cc(NC)ncn1,"InChI=1S/C6H10N4/c1-7-5-3-6(8-2)10-4-9-5/h3-4H,1-2H3,(H2,7,8,9,10)",pKaH1,6.32,20,C=0.05,E3bg,Approximate,B117,,,"pyrimidine, 4,6-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1637,Cn1cc(Br)c(O)nc1=O,"InChI=1S/C5H5BrN2O2/c1-8-2-3(6)4(9)7-5(8)10/h2H,1H3,(H,7,9,10)",pKaH1,-6.6,24,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 5-bromo-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 -perrin1637,Cn1cc(Br)c(O)nc1=O,"InChI=1S/C5H5BrN2O2/c1-8-2-3(6)4(9)7-5(8)10/h2H,1H3,(H,7,9,10)",pKa1,7.84,24,In aq. H2SO4 solutions,E3bg,Approximate,K6,,,"pyrimidine, 5-bromo-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24+1,H2SO4 -perrin1638,Cn1cc(Br)cnc1=N,"InChI=1S/C5H6BrN3/c1-9-3-4(6)2-8-5(9)7/h2-3,7H,1H3",pKaH1,9.91,20,"C=5x10-5, rapid flow technique",O5,Approximate,B118,,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1639,COc1nc(=O)n(C)cc1Br,"InChI=1S/C6H7BrN2O2/c1-9-3-4(7)5(11-2)8-6(9)10/h3H,1-2H3",pKaH1,-3.32,24,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 5-bromo-1,2-dihydro-4-methoxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1640,CNC1N=CC(Br)=CN1C,"InChI=1S/C6H10BrN3/c1-8-6-9-3-5(7)4-10(6)2/h3-4,6,8H,1-2H3",pKaH1,10.65,20,,E3bg,Approximate,B118,,,"pyrimidine, 5-bromo-1,2-dihydro-1-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1641,Oc1ncc(Br)c(O)n1,"InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",pKaH1,-7.25,24,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 5-bromo-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 -perrin1641,Oc1ncc(Br)c(O)n1,"InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",pKa1,7.83,24,In aq. H2SO4 solutions,E3bg,Approximate,K6,,,"pyrimidine, 5-bromo-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24+1,H2SO4 -perrin1642,CNc1ncc(Br)cn1,"InChI=1S/C5H6BrN3/c1-7-5-8-2-4(6)3-9-5/h2-3H,1H3,(H,7,8,9)",pKaH1,2.09,20,C=1.6x10-4,O6,Approximate,B118,,,"pyrimidine, 5-bromo-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1643,Cn1cc(Br)c(=O)n(C)c1=O,"InChI=1S/C6H7BrN2O2/c1-8-3-4(7)5(10)9(2)6(8)11/h3H,1-2H3",pKaH1,-6.44,24,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 5-bromo-1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1644,CCCCNc1ncccn1,"InChI=1S/C8H13N3/c1-2-3-5-9-8-10-6-4-7-11-8/h4,6-7H,2-3,5H2,1H3,(H,9,10,11)",pKaH1,4.14,20,C=0.002,E3bg,Approximate,B118,,,"pyrimidine, 2-n-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1645,CCCCNc1ccnc(O)n1,"InChI=1S/C8H13N3O/c1-2-3-5-9-7-4-6-10-8(12)11-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11,12)",pKaH1,4.67,20,C=0.005,E3bg,Approximate,B114,,,"pyrimidine, 4-butylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1645,CCCCNc1ccnc(O)n1,"InChI=1S/C8H13N3O/c1-2-3-5-9-7-4-6-10-8(12)11-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11,12)",pKaH2,> 13,20,C=0.02,E3bg,Uncertain,B114,,,"pyrimidine, 4-butylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1646,CCCCNc1ccnc(S)n1,"InChI=1S/C8H13N3S/c1-2-3-5-9-7-4-6-10-8(12)11-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11,12)",pKaH1,3.2,20,C=0.005,E3bg,Uncertain,B114,,,"pyrimidine, 4-butylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1646,CCCCNc1ccnc(S)n1,"InChI=1S/C8H13N3S/c1-2-3-5-9-7-4-6-10-8(12)11-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11,12)",pKa1,11.15,20,C=0.0025,E3bg,Approximate,B114,,,"pyrimidine, 4-butylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1647,CCCCn1cccnc1=N,"InChI=1S/C8H13N3/c1-2-3-6-11-7-4-5-10-8(11)9/h4-5,7,9H,2-3,6H2,1H3",pKaH1,10.91,20,C=0.005,E3bg,Approximate,B118,,,"pyrimidine, 1-n-butyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1648,O=C(O)c1ncccn1,"InChI=1S/C5H4N2O2/c8-5(9)4-6-2-1-3-7-4/h1-3H,(H,8,9)",pKaH1,-1.13,not_stated,C=10-4,O,Uncertain,M30,,,"pyrimidine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1648,O=C(O)c1ncccn1,"InChI=1S/C5H4N2O2/c8-5(9)4-6-2-1-3-7-4/h1-3H,(H,8,9)",pKa1,2.85,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"pyrimidine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1649,O=C(O)c1cc(O)ncn1,"InChI=1S/C5H4N2O3/c8-4-1-3(5(9)10)6-2-7-4/h1-2H,(H,9,10)(H,6,7,8)",pKaH1,2.8,not_stated,"C=0.01, as hydrochloride",E3b,Uncertain,C33,,,"pyrimidine, 4-carboxy-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1649,O=C(O)c1cc(O)ncn1,"InChI=1S/C5H4N2O3/c8-4-1-3(5(9)10)6-2-7-4/h1-2H,(H,9,10)(H,6,7,8)",pKa1,8.4,not_stated,"C=0.01, as hydrochloride",E3b,Uncertain,C33,,,"pyrimidine, 4-carboxy-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1650,Clc1ncccn1,InChI=1S/C4H3ClN2/c5-4-6-2-1-3-7-4/h1-3H,pKaH1,<1,,No details,E3b,Uncertain,B76,,,"pyrimidine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1651,CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1,"InChI=1S/C17H24ClN5/c1-4-23(5-2)11-10-19-16-12-13(3)20-17(22-16)21-15-8-6-14(18)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,22)",pKaH1,9.05,25,C=0.001,E3bg,Uncertain,G2,,,"pyrimidine, 2-(4-chloro)anilino-4-(2-diethylamino)ethylamino-6-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1651,CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1,"InChI=1S/C17H24ClN5/c1-4-23(5-2)11-10-19-16-12-13(3)20-17(22-16)21-15-8-6-14(18)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,22)",pKaH2,6.6,25,C=0.001,E3bg,Uncertain,G2,,,"pyrimidine, 2-(4-chloro)anilino-4-(2-diethylamino)ethylamino-6-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1651,CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1,"InChI=1S/C17H24ClN5/c1-4-23(5-2)11-10-19-16-12-13(3)20-17(22-16)21-15-8-6-14(18)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,22)",pKaH2,6.7,25,I variable,O5,Uncertain,G2,,,"pyrimidine, 2-(4-chloro)anilino-4-(2-diethylamino)ethylamino-6-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1653,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1,"InChI=1S/C17H24ClN5/c1-4-23(5-2)11-10-19-16-12-17(21-13(3)20-16)22-15-8-6-14(18)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,22)",pKaH1,9.3,25,C=0.001,E3bg,Uncertain,G2,,,"pyrimidine, 4-(4-chloro)anilino-6-(2-diethylamino)ethylamino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1653,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1,"InChI=1S/C17H24ClN5/c1-4-23(5-2)11-10-19-16-12-17(21-13(3)20-16)22-15-8-6-14(18)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,22)",pKaH2,5.5,25,C=0.001,E3bg,Uncertain,G2,,,"pyrimidine, 4-(4-chloro)anilino-6-(2-diethylamino)ethylamino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1653,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1,"InChI=1S/C17H24ClN5/c1-4-23(5-2)11-10-19-16-12-17(21-13(3)20-16)22-15-8-6-14(18)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,22)",pKaH2,5.35,25,I variable,O5,Uncertain,G2,,,"pyrimidine, 4-(4-chloro)anilino-6-(2-diethylamino)ethylamino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1655,CNc1ccnc(Cl)n1,"InChI=1S/C5H6ClN3/c1-7-4-2-3-8-5(6)9-4/h2-3H,1H3,(H,7,8,9)",pKaH1,2.8,20,C=0.01,E3bg,Approximate,B124,,,"pyrimidine, 2-chloro-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1656,CNc1nccc(Cl)n1,"InChI=1S/C5H6ClN3/c1-7-5-8-3-2-4(6)9-5/h2-3H,1H3,(H,7,8,9)",pKaH1,2.59,20,C=0.02,E3bg,Approximate,B124,,,"pyrimidine, 4-chloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1657,CN(C)c1cc(Cl)ncn1,"InChI=1S/C6H8ClN3/c1-10(2)6-3-5(7)8-4-9-6/h3-4H,1-2H3",pKaH1,2.42,20,C=0.005,E3bg,Uncertain,B117,,,"pyrimidine, 4-chloro-6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1658,CNc1cc(Cl)ncn1,"InChI=1S/C5H6ClN3/c1-7-5-2-4(6)8-3-9-5/h2-3H,1H3,(H,7,8,9)",pKaH1,2.24,20,C=0.005,E3bg,Uncertain,B117,,,"pyrimidine, 4-chloro-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1660,Nc1ccnc(N)n1,"InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)",pKaH1,7.23,20,C=0.006,E3bg,Approximate,A39,,,"pyrimidine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1661,Nc1cnc(N)nc1,"InChI=1S/C4H6N4/c5-3-1-7-4(6)8-2-3/h1-2H,5H2,(H2,6,7,8)",pKaH1,3.93,20,C=8x10-4,O5,Approximate,B118,,,"pyrimidine, 2,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1661,Nc1cnc(N)nc1,"InChI=1S/C4H6N4/c5-3-1-7-4(6)8-2-3/h1-2H,5H2,(H2,6,7,8)",pKaH2,0.99,20,C=8x10-4,O6,Approximate,B118,,,"pyrimidine, 2,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,20 (assumed), -perrin1662,Nc1cncnc1N,"InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8)",pKaH1,6,20,C=0.01,E3bg,Approximate,A19,,,"pyrimidine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1662,Nc1cncnc1N,"InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8)",pKaH2,<0,20,C=1.0,E3bg,Uncertain,A19,,,"pyrimidine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1663,Nc1cc(N)ncn1,"InChI=1S/C4H6N4/c5-3-1-4(6)8-2-7-3/h1-2H,(H4,5,6,7,8)",pKaH1,5.99,20,C=0.002,E3bg,Approximate,B117,,,"pyrimidine, 4,6-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1664,Nc1ncnc(N)c1Br,"InChI=1S/C4H5BrN4/c5-2-3(6)8-1-9-4(2)7/h1H,(H4,6,7,8,9)",pKaH1,4.2,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4,6-diamino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1665,Nc1cc(Cl)nc(N)n1,"InChI=1S/C4H5ClN4/c5-2-1-3(6)9-4(7)8-2/h1H,(H4,6,7,8,9)",pKaH1,3.55,20,C=0.005,E3bg,Approximate,B124,,,"pyrimidine, 2,4-diamino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1666,Nc1cnc(Cl)nc1N,"InChI=1S/C4H5ClN4/c5-4-8-1-2(6)3(7)9-4/h1H,6H2,(H2,7,8,9)",pKaH1,2.63,20,C=0.02,E3bg,Approximate,C34,,,"pyrimidine, 4,5-diamino-2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1667,CCOC(=O)c1nc(Cl)nc(N)c1N,"InChI=1S/C7H9ClN4O2/c1-2-14-6(13)4-3(9)5(10)12-7(8)11-4/h2,9H2,1H3,(H2,10,11,12)",pKaH1,1.27,25,,O5,Uncertain,C36,,,"pyrimidine, 4,5-diamino-2-chloro-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, -perrin1668,Cn1c(N)cc(=N)nc1N,"InChI=1S/C5H9N5/c1-10-4(7)2-3(6)9-5(10)8/h2H,7H2,1H3,(H3,6,8,9)",pKaH1,>12.65,20,C=0.025,E3bg,Uncertain,B124,,,"pyrimidine, 2,4-diamino-3,6-dihydro-6-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1669,Cn1cnc(N)c(N)c1=O,"InChI=1S/C5H8N4O/c1-9-2-8-4(7)3(6)5(9)10/h2H,6-7H2,1H3",pKaH1,3.42,20,C=0.02,E3bg,Approximate,B117,,,"pyrimidine, 4,5-diamino-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1670,Nc1nc(O)c(N)c(O)n1,"InChI=1S/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)",pKaH1,3.6,,Substance precipitated in acid solutions,E3bg,Approximate,H49,,,"pyrimidine, 2,5-diamino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1670,Nc1nc(O)c(N)c(O)n1,"InChI=1S/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)",pKa1,8.9,,Substance precipitated in acid solutions,E3bg,Approximate,H49,,,"pyrimidine, 2,5-diamino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1671,CCOC(=O)c1nc(N(C)C)nc(N)c1N,"InChI=1S/C9H15N5O2/c1-4-16-8(15)6-5(10)7(11)13-9(12-6)14(2)3/h4,10H2,1-3H3,(H2,11,12,13)",pKaH1,6.47,25,In aq. H2SO4 solutions,E3bg,Uncertain,C36,,,"pyrimidine, 4,5-diamino-2-dimethylamino-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room,H2SO4 -perrin1671,CCOC(=O)c1nc(N(C)C)nc(N)c1N,"InChI=1S/C9H15N5O2/c1-4-16-8(15)6-5(10)7(11)13-9(12-6)14(2)3/h4,10H2,1-3H3,(H2,11,12,13)",pKaH2,-2.03,25,In aq. H2SO4 solutions,O6,Uncertain,C36,,,"pyrimidine, 4,5-diamino-2-dimethylamino-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room,H2SO4 -perrin1672,CCOC(=O)c1nc(O)nc(N)c1N,"InChI=1S/C7H10N4O3/c1-2-14-6(12)4-3(8)5(9)11-7(13)10-4/h2,8H2,1H3,(H3,9,10,11,13)",pKaH1,3.22,25,In aq. H2SO4 solutions,O5,Uncertain,C36,,,"pyrimidine, 4,5-diamino-6-ethoxycarbonyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room,H2SO4 -perrin1672,CCOC(=O)c1nc(O)nc(N)c1N,"InChI=1S/C7H10N4O3/c1-2-14-6(12)4-3(8)5(9)11-7(13)10-4/h2,8H2,1H3,(H3,9,10,11,13)",pKaH2,-3.21,25,In aq. H2SO4 solutions,O6,Uncertain,C36,,,"pyrimidine, 4,5-diamino-6-ethoxycarbonyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room,H2SO4 -perrin1673,CCOC(=O)c1nc(S)nc(N)c1N,"InChI=1S/C7H10N4O2S/c1-2-13-6(12)4-3(8)5(9)11-7(14)10-4/h2,8H2,1H3,(H3,9,10,11,14)",pKaH1,2.11,25,,O5,Uncertain,C36,,,"pyrimidine, 4,5-diamino-6-ethoxycarbonyl-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, -perrin1674,CCOC(=O)c1nc(OCC)nc(N)c1N,"InChI=1S/C9H14N4O3/c1-3-15-8(14)6-5(10)7(11)13-9(12-6)16-4-2/h3-4,10H2,1-2H3,(H2,11,12,13)",pKaH1,4.6,25,In aq. H2SO4 solutions,E3bg,Uncertain,C36,,,"pyrimidine, 4,5-diamino-2-ethoxy-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room,H2SO4 -perrin1674,CCOC(=O)c1nc(OCC)nc(N)c1N,"InChI=1S/C9H14N4O3/c1-3-15-8(14)6-5(10)7(11)13-9(12-6)16-4-2/h3-4,10H2,1-2H3,(H2,11,12,13)",pKaH2,-3.06,25,In aq. H2SO4 solutions,O6,Uncertain,C36,,,"pyrimidine, 4,5-diamino-2-ethoxy-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room,H2SO4 -perrin1675,Nc1nc(N)c(NC=O)c(O)n1,"InChI=1S/C5H7N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1H,(H,8,11)(H5,6,7,9,10,12)",pKaH1,2.5,,No details,,Uncertain,P41,,,"pyrimidine, 2,6-diamino-5-formylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1675,Nc1nc(N)c(NC=O)c(O)n1,"InChI=1S/C5H7N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1H,(H,8,11)(H5,6,7,9,10,12)",pKa1,9.9,,No details,,Uncertain,P41,,,"pyrimidine, 2,6-diamino-5-formylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1676,Nc1cc(O)nc(N)n1,"InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)",pKaH1,3.3,20,C=0.01,E3bg,Approximate,B124,,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1676,Nc1cc(O)nc(N)n1,"InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)",pKa1,10.81,20,C=0.01,E3bg,Approximate,B124,,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1676,Nc1cc(O)nc(N)n1,"InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)",pKaH1,4.2,,C=0.01,,,H49,,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1676,Nc1cc(O)nc(N)n1,"InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)",pKa1,10.2,,C=0.01,,,H49,,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1677,Nc1cnc(O)nc1N,"InChI=1S/C4H6N4O/c5-2-1-7-4(9)8-3(2)6/h1H,5H2,(H3,6,7,8,9)",pKaH1,4.34,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 4,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1677,Nc1cnc(O)nc1N,"InChI=1S/C4H6N4O/c5-2-1-7-4(9)8-3(2)6/h1H,5H2,(H3,6,7,8,9)",pKa1,11.48,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 4,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1678,Nc1ncnc(O)c1N,"InChI=1S/C4H6N4O/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)",pKaH2,1.28,20,C=0.01,E3bg,Uncertain,M28,,,"pyrimidine, 4,5-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1678,Nc1ncnc(O)c1N,"InChI=1S/C4H6N4O/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)",pKaH1,3.54,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 4,5-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1678,Nc1ncnc(O)c1N,"InChI=1S/C4H6N4O/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)",pKa1,9.89,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 4,5-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1679,Nc1cc(N)nc(O)n1,"InChI=1S/C4H6N4O/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)",pKaH1,6.47,20,C=0.0025,E3bg,Approximate,B115,,,"pyrimidine, 4,6-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1679,Nc1cc(N)nc(O)n1,"InChI=1S/C4H6N4O/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)",pKa1,11.98,20,C=5x10-5,O6,Uncertain,B115,,,"pyrimidine, 4,6-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1680,Cc1c(N)nc(N)nc1O,"InChI=1S/C5H8N4O/c1-2-3(6)8-5(7)9-4(2)10/h1H3,(H5,6,7,8,9,10)",pKaH1,3.58,20,C=0.01,E3bg,Approximate,B124,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1680,Cc1c(N)nc(N)nc1O,"InChI=1S/C5H8N4O/c1-2-3(6)8-5(7)9-4(2)10/h1H3,(H5,6,7,8,9,10)",pKa1,11.1,20,C=0.01,E3bg,Approximate,B124,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1681,CNc1nc(N)c(N)c(O)n1,"InChI=1S/C5H9N5O/c1-8-5-9-3(7)2(6)4(11)10-5/h6H2,1H3,(H4,7,8,9,10,11)",pKaH1,5.42,20,"C=0.005 (K1), 0.01 (K2)",E3bg,Approximate,B124,,,"pyrimidine, 4,5-diamino-6-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1681,CNc1nc(N)c(N)c(O)n1,"InChI=1S/C5H9N5O/c1-8-5-9-3(7)2(6)4(11)10-5/h6H2,1H3,(H4,7,8,9,10,11)",pKa1,10.66,20,"C=0.005 (K1), 0.01 (K2)",E3bg,Approximate,B124,,,"pyrimidine, 4,5-diamino-6-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1682,Nc1cnc(S)nc1N,"InChI=1S/C4H6N4S/c5-2-1-7-4(9)8-3(2)6/h1H,5H2,(H3,6,7,8,9)",pKaH1,2.93,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 4,5-diamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1682,Nc1cnc(S)nc1N,"InChI=1S/C4H6N4S/c5-2-1-7-4(9)8-3(2)6/h1H,5H2,(H3,6,7,8,9)",pKa1,10.42,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 4,5-diamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1683,Cc1cc(N)nc(N)n1,"InChI=1S/C5H8N4/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H4,6,7,8,9)",pKaH1,7.7,25,I=0.005,E3bg,Uncertain,G2,,,"pyrimidine, 2,4-diamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1683,Cc1cc(N)nc(N)n1,"InChI=1S/C5H8N4/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H4,6,7,8,9)",pKaH1,7.6,25,I variable,O5,Uncertain,G2,,,"pyrimidine, 2,4-diamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1684,CNc1ncnc(N)c1N,"InChI=1S/C5H9N5/c1-8-5-3(6)4(7)9-2-10-5/h2H,6H2,1H3,(H3,7,8,9,10)",pKaH1,5.9,20,C=0.01,E3bg,Approximate,B122,,,"pyrimidine, 4,5-diamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1685,CSc1cc(N)nc(N)n1,"InChI=1S/C5H8N4S/c1-10-4-2-3(6)8-5(7)9-4/h2H,1H3,(H4,6,7,8,9)",pKaH1,5.44,20,C=0.005,E3bg,Approximate,B124,,,"pyrimidine, 2,4-diamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1686,CSc1ncc(N)c(N)n1,"InChI=1S/C5H8N4S/c1-10-5-8-2-3(6)4(7)9-5/h2H,6H2,1H3,(H2,7,8,9)",pKaH1,5.03,20,C=0.005,E3bg,Approximate,B124,,,"pyrimidine, 4,5-diamino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1687,CCOC(OCC)c1cc(O)ncn1,"InChI=1S/C9H14N2O3/c1-3-13-9(14-4-2)7-5-8(12)11-6-10-7/h5-6,9H,3-4H2,1-2H3,(H,10,11,12)",pKaH1,1.5,not_stated,"C=0.01, as hydrochloride",E3b,Uncertain,C33,,,"pyrimidine, 4-diethoxymethyl-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1687,CCOC(OCC)c1cc(O)ncn1,"InChI=1S/C9H14N2O3/c1-3-13-9(14-4-2)7-5-8(12)11-6-10-7/h5-6,9H,3-4H2,1-2H3,(H,10,11,12)",pKa1,7.8,not_stated,"C=0.01, as hydrochloride",E3b,Uncertain,C33,,,"pyrimidine, 4-diethoxymethyl-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1688,CSc1nc(C)cc(=O)n1C,"InChI=1S/C7H10N2OS/c1-5-4-6(10)9(2)7(8-5)11-3/h4H,1-3H3",pKaH1,0.9,not_stated,In aq. HCl solutions,O5,Uncertain,S44,,,"pyrimidine, 1,6-dihydro-1,4-dimethyl-2-methylthio-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin1689,Cc1ccn(C)c(=O)n1,"InChI=1S/C6H8N2O/c1-5-3-4-8(2)6(9)7-5/h3-4H,1-2H3",pKaH1,2,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 1,2-dihydro-1,4-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1690,Cn1ccc(O)nc1=O,"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)",pKa1,9.71,25,In glycine buffers,E3bh,Approximate,L25,,,"pyrimidine, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1690,Cn1ccc(O)nc1=O,"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)",pKaH1,-3.4,24,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 -perrin1690,Cn1ccc(O)nc1=O,"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)",pKa1,9.75,not_stated,In glycine buffers,O5,Uncertain,S43,,,"pyrimidine, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1691,COc1nc(=N)ccn1C,"InChI=1S/C6H9N3O/c1-9-4-3-5(7)8-6(9)10-2/h3-4,7H,1-2H3",pKaH1,>12,20,"C=0.005, as hydroiodide, neutral molecule unstable",E3bg,Uncertain,B115,,,"pyrimidine, 1,4-dihydro-4-imino-2-methoxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1692,Cn1cccnc1=N,"InChI=1S/C5H7N3/c1-8-4-2-3-7-5(8)6/h2-4,6H,1H3",pKaH1,10.71,20,"C=0.02, neutral molecule unstable in solution",E3bg,Uncertain,B121,,,"pyrimidine, 1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1693,Cn1ccc(=N)nc1,"InChI=1S/C5H7N3/c1-8-3-2-5(6)7-4-8/h2-4,6H,1H3",pKaH1,12.18,20,"C=0.02, neutral molecule unstable in solution",E3bg,Uncertain,B121,,,"pyrimidine, 1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1694,CNc1nc(=N)ccn1C,"InChI=1S/C6H10N4/c1-8-6-9-5(7)3-4-10(6)2/h3-4H,1-2H3,(H2,7,8,9)",pKaH1,14,20,C=3x10-5,O7,Uncertain,B124,,,"pyrimidine, 1,4-dihydro-4-imino-1-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1695,CSc1nc(=N)ccn1C,"InChI=1S/C6H9N3S/c1-9-4-3-5(7)8-6(9)10-2/h3-4,7H,1-2H3",pKaH1,12.43,20,C=0.05,E3bg,Uncertain,B124,,,"pyrimidine, 1,4-dihydro-4-imino-1-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1696,Cc1cc(C)n(C)c(=N)n1,"InChI=1S/C7H11N3/c1-5-4-6(2)10(3)7(8)9-5/h4,8H,1-3H3",pKaH1,11.52,20,,O5,Approximate,B118,,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1697,COc1ccn(C)c(=O)n1,"InChI=1S/C6H8N2O2/c1-8-4-3-5(10-2)7-6(8)9/h3-4H,1-2H3",pKaH1,0.65,24,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 1,2-dihydro-4-methoxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 -perrin1698,CNc1ccn(C)c(=O)n1,"InChI=1S/C6H9N3O/c1-7-5-3-4-9(2)6(10)8-5/h3-4H,1-2H3,(H,7,8,10)",pKaH1,4.47,,No details,,Uncertain,K12,,,"pyrimidine, 1,2-dihydro-1-methyl-4-methylamino-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1699,CNc1cc(=O)n(C)cn1,"InChI=1S/C6H9N3O/c1-7-5-3-6(10)9(2)4-8-5/h3-4,7H,1-2H3",pKaH1,<1,20,,E3bg,Uncertain,B117,,,"pyrimidine, 1,6-dihydro-1-methyl-4-methylamino-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1700,Cn1cccnc1=O,"InChI=1S/C5H6N2O/c1-7-4-2-3-6-5(7)8/h2-4H,1H3",pKaH1,2.45,20,C=0.03,E3bg,Approximate,A50,,,"pyrimidine, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1701,Cn1ccc(=O)nc1,"InChI=1S/C5H6N2O/c1-7-3-2-5(8)6-4-7/h2-4H,1H3",pKaH1,2.02,20,C=5x10-5,O6,Approximate,M29,,,"pyrimidine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1701,Cn1ccc(=O)nc1,"InChI=1S/C5H6N2O/c1-7-3-2-5(8)6-4-7/h2-4H,1H3",pKaH1,1.8,20,"C=0.05, molecule is unstable",E3bg,Uncertain,A50,,,"pyrimidine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1702,Cn1cnccc1=O,"InChI=1S/C5H6N2O/c1-7-4-6-3-2-5(7)8/h2-4H,1H3",pKaH1,1.79,20,C=0.03,E3bg,Approximate,A50,,,"pyrimidine, 1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1703,Cn1cccnc1=S,"InChI=1S/C5H6N2S/c1-7-4-2-3-6-5(7)8/h2-4H,1H3",pKaH1,1.66,20,"C=3x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyrimidine, 1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin1704,Cn1ccc(=S)nc1,"InChI=1S/C5H6N2S/c1-7-3-2-5(8)6-4-7/h2-4H,1H3",pKaH1,1.16,20,"C=3x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyrimidine, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin1705,Cn1cnccc1=S,"InChI=1S/C5H6N2S/c1-7-4-6-3-2-5(7)8/h2-4H,1H3",pKaH1,0.56,20,"C=3x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyrimidine, 1,6-dihydro-1-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin1706,Cc1cc(C)n(C)c(=O)n1,"InChI=1S/C7H10N2O/c1-5-4-6(2)9(3)7(10)8-5/h4H,1-3H3",pKaH1,3.9,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 1,2-dihydro-1,4,6-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1707,Cc1cc(C)n(C)c(=S)n1,"InChI=1S/C7H10N2S/c1-5-4-6(2)9(3)7(10)8-5/h4H,1-3H3",pKaH1,3.06,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 1,2-dihydro-1,4,6-trimethyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1708,Oc1ccnc(O)n1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,9.45,25,,E3bh,Approximate,L25,,,"pyrimidine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1708,Oc1ccnc(O)n1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKaH1,-3.38,24,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 -perrin1708,Oc1ccnc(O)n1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,9.5,not_stated,In glycine buffers,O5,Uncertain,S43,,,"pyrimidine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1708,Oc1ccnc(O)n1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa2,>13,not_stated,In glycine buffers,O,Uncertain,S43,,,"pyrimidine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1709,Oc1cncnc1O,"InChI=1S/C4H4N2O2/c7-3-1-5-2-6-4(3)8/h1-2,7H,(H,5,6,8)",pKaH1,1.99,20,C=0.05,E3bg,Approximate,A50,,,"pyrimidine, 4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1709,Oc1cncnc1O,"InChI=1S/C4H4N2O2/c7-3-1-5-2-6-4(3)8/h1-2,7H,(H,5,6,8)",pKa1,7.52,20,C=0.02,E3bg,Approximate,A50,,,"pyrimidine, 4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1709,Oc1cncnc1O,"InChI=1S/C4H4N2O2/c7-3-1-5-2-6-4(3)8/h1-2,7H,(H,5,6,8)",pKa2,11.69,20,C=0.02,E3bg,Uncertain,A50,,,"pyrimidine, 4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1710,Cc1cc(O)nc(O)n1,"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)",pKaH1,~1.1,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2,4-dihydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1710,Cc1cc(O)nc(O)n1,"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)",pKa1,9.8,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2,4-dihydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1711,Cc1cc(C)ncn1,"InChI=1S/C6H8N2/c1-5-3-6(2)8-4-7-5/h3-4H,1-2H3",pKaH1,2.7,,No details,E3b,Uncertain,B77,,,"pyrimidine, 4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1712,CN(C)c1ncccn1,"InChI=1S/C6H9N3/c1-9(2)6-7-4-3-5-8-6/h3-5H,1-2H3",pKaH1,3.93,20,C=0.01,E3bg,Approximate,B132,,,"pyrimidine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1713,CN(C)c1ccncn1,"InChI=1S/C6H9N3/c1-9(2)6-3-4-7-5-8-6/h3-5H,1-2H3",pKaH1,6.32,20,C=0.01,E3bg,Approximate,B132,,,"pyrimidine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1714,CN(C)c1ccn(C)c(=N)n1,"InChI=1S/C7H12N4/c1-10(2)6-4-5-11(3)7(8)9-6/h4-5,8H,1-3H3",pKaH1,13.69,20,"C=10-4, as hydrochloride, taking pK of 0.445M KOH as 13.68",O7,Approximate,B115,,,"pyrimidine, 4-dimethylamino-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,KOH -perrin1716,CN(C)c1cc(=O)n(C)cn1,"InChI=1S/C7H11N3O/c1-9(2)6-4-7(11)10(3)5-8-6/h4-5H,1-3H3",pKaH1,<1,20,,E3bg,Uncertain,B117,,,"pyrimidine, 4-dimethylamino-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1717,CN(C)c1nc(O)cc(O)n1,"InChI=1S/C6H9N3O2/c1-9(2)6-7-4(10)3-5(11)8-6/h3H,1-2H3,(H2,7,8,10,11)",pKaH1,1.45,20,C=2.5x10-4,O6,Approximate,B118,,,"pyrimidine, 2-dimethylamino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1718,COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,"InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3",pKaH1,9.66,0,"I=0.06, ""mixed"" constant",E3bg,Approximate,A64,,,"pyrimidine, 2-((2-dimethylaminoethyl)-(4-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1718,COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,"InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3",pKaH1,8.94,25,"I=0.06, ""mixed"" constant",E3bg,Approximate,A64,,,"pyrimidine, 2-((2-dimethylaminoethyl)-(4-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1718,COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,"InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3",pKaH1,8.84,25,"C=between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyrimidine, 2-((2-dimethylaminoethyl)-(4-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1718,COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,"InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3",pKaH2,2.08,25,"C=between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyrimidine, 2-((2-dimethylaminoethyl)-(4-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1719,CN(C)c1ccnc(O)n1,"InChI=1S/C6H9N3O/c1-9(2)5-3-4-7-6(10)8-5/h3-4H,1-2H3,(H,7,8,10)",pKaH1,4.21,not_stated,Acetate buffers,O5,Uncertain,W17,,,"pyrimidine, 4-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1720,CN(C)c1cc(O)ncn1,"InChI=1S/C6H9N3O/c1-9(2)5-3-6(10)8-4-7-5/h3-4H,1-2H3,(H,7,8,10)",pKaH1,1.22,20,C=0.005,E3bg,Uncertain,B117,,,"pyrimidine, 4-dimethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1720,CN(C)c1cc(O)ncn1,"InChI=1S/C6H9N3O/c1-9(2)5-3-6(10)8-4-7-5/h3-4H,1-2H3,(H,7,8,10)",pKa1,10.49,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4-dimethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1721,COc1nccc(N(C)C)n1,"InChI=1S/C7H11N3O/c1-10(2)6-4-5-8-7(9-6)11-3/h4-5H,1-3H3",pKaH1,6.13,20,C=7x10-5,O5,Approximate,B115,,,"pyrimidine, 4-dimethylamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1722,COc1cc(N(C)C)ncn1,"InChI=1S/C7H11N3O/c1-10(2)6-4-7(11-3)9-5-8-6/h4-5H,1-3H3",pKaH1,4.27,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4-dimethylamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1723,CNc1nccc(N(C)C)n1,"InChI=1S/C7H12N4/c1-8-7-9-5-4-6(10-7)11(2)3/h4-5H,1-3H3,(H,8,9,10)",pKaH1,8.1,20,C=0.005,E3bg,Approximate,B115,,,"pyrimidine, 4-dimethylamino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1724,CNc1cc(N(C)C)ncn1,"InChI=1S/C7H12N4/c1-8-6-4-7(11(2)3)10-5-9-6/h4-5H,1-3H3,(H,8,9,10)",pKaH1,6.37,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4-dimethylamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1725,CNc1nc(C)cc(C)n1,"InChI=1S/C7H11N3/c1-5-4-6(2)10-7(8-3)9-5/h4H,1-3H3,(H,8,9,10)",pKaH1,5.23,20,C=0.005,E3bg,Approximate,B115,,,"pyrimidine, 4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1726,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,"InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)",pKaH1,7.37,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"pyrimidine, 4,6-dimethyl-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1726,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,"InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)",pKb,11.64,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"pyrimidine, 4,6-dimethyl-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1727,CCOc1ccnc(O)n1,"InChI=1S/C6H8N2O2/c1-2-10-5-3-4-7-6(9)8-5/h3-4H,2H2,1H3,(H,7,8,9)",pKaH1,1,24,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 4-ethoxy-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 -perrin1727,CCOc1ccnc(O)n1,"InChI=1S/C6H8N2O2/c1-2-10-5-3-4-7-6(9)8-5/h3-4H,2H2,1H3,(H,7,8,9)",pKa1,10.7,not_stated,In aq. H2SO4 solutions,O5,Uncertain,S43,,,"pyrimidine, 4-ethoxy-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,H2SO4 -perrin1728,CCNc1ncccn1,"InChI=1S/C6H9N3/c1-2-7-6-8-4-3-5-9-6/h3-5H,2H2,1H3,(H,7,8,9)",pKaH1,3.89,20,C=0.005,E3bg,Approximate,B118,,,"pyrimidine, 2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1729,CCNc1ccnc(O)n1,"InChI=1S/C6H9N3O/c1-2-7-5-3-4-8-6(10)9-5/h3-4H,2H2,1H3,(H2,7,8,9,10)",pKaH1,4.56,20,C=0.005,E3bg,Approximate,B114,,,"pyrimidine, 4-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1729,CCNc1ccnc(O)n1,"InChI=1S/C6H9N3O/c1-2-7-5-3-4-8-6(10)9-5/h3-4H,2H2,1H3,(H2,7,8,9,10)",pKaH2,>13,20,C=0.02,E3bg,Uncertain,B114,,,"pyrimidine, 4-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1730,CCNc1ccnc(S)n1,"InChI=1S/C6H9N3S/c1-2-7-5-3-4-8-6(10)9-5/h3-4H,2H2,1H3,(H2,7,8,9,10)",pKaH1,3.08,20,C=0.0025,E3bg,Approximate,B114,,,"pyrimidine, 4-ethylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1730,CCNc1ccnc(S)n1,"InChI=1S/C6H9N3S/c1-2-7-5-3-4-8-6(10)9-5/h3-4H,2H2,1H3,(H2,7,8,9,10)",pKa1,11.15,20,C=0.0025,E3bg,Approximate,B114,,,"pyrimidine, 4-ethylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1731,CCn1cccnc1=N,"InChI=1S/C6H9N3/c1-2-9-5-3-4-8-6(9)7/h3-5,7H,2H2,1H3",pKaH1,10.92,20,C=0.005,E3bg,Approximate,B118,,,"pyrimidine, 1-ethyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1732,CCc1cnc(=N)n(C)c1,"InChI=1S/C7H11N3/c1-3-6-4-9-7(8)10(2)5-6/h4-5,8H,3H2,1-2H3",pKaH1,11.45,20,"C=2x10-5, as hydriodide, neutral molecule unstable",O5,Approximate,B115,,,"pyrimidine, 5-ethyl-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1733,CCc1cnc(NC)nc1,"InChI=1S/C7H11N3/c1-3-6-4-9-7(8-2)10-5-6/h4-5H,3H2,1-2H3,(H,8,9,10)",pKaH1,4.29,20,C=0.005,E3bg,Approximate,B115,,,"pyrimidine, 5-ethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1734,CCSc1nccc(=O)n1C,"InChI=1S/C7H10N2OS/c1-3-11-7-8-5-4-6(10)9(7)2/h4-5H,3H2,1-2H3",pKaH1,0.9,not_stated,In aq. HCl solutions,O5,Uncertain,S44,,,"pyrimidine, 2-ethylthio-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin1735,CNc1nc(O)ncc1F,"InChI=1S/C5H6FN3O/c1-7-4-3(6)2-8-5(10)9-4/h2H,1H3,(H2,7,8,9,10)",pKaH1,2.66,not_stated,In aq. HCl solutions,O5,Uncertain,W17,,,"pyrimidine, 5-fluoro-2-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin1736,CCCCCCCNc1ncccn1,"InChI=1S/C11H19N3/c1-2-3-4-5-6-8-12-11-13-9-7-10-14-11/h7,9-10H,2-6,8H2,1H3,(H,12,13,14)",pKaH1,4.07,20,I=0.001,E3bg,Approximate,B118,,,"pyrimidine, 2-n-heptylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1737,CCCCCCCn1cccnc1=N,"InChI=1S/C11H19N3/c1-2-3-4-5-6-9-14-10-7-8-13-11(14)12/h7-8,10,12H,2-6,9H2,1H3",pKaH1,10.84,20,C=0.005,E3bg,Approximate,B118,,,"pyrimidine, 1-heptyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1738,Cc1cc(=O)n(C)c(NN)n1,"InChI=1S/C6H10N4O/c1-4-3-5(11)10(2)6(8-4)9-7/h3H,7H2,1-2H3,(H,8,9)",pKaH1,5.5,not_stated,"C=0.01, as hydrochloride",E3b,Uncertain,V2,,,"pyrimidine, 2-hydrazino-1,6-dihydro-1,4-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1739,Cc1cc(O)nc(NN)n1,"InChI=1S/C5H8N4O/c1-3-2-4(10)8-5(7-3)9-6/h2H,6H2,1H3,(H2,7,8,9,10)",pKaH1,3.8,not_stated,"C=0.01, as hydrochloride",E3b,Uncertain,V2,,,"pyrimidine, 2-hydrazino-4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1740,COc1cc(C)nc(NN)n1,"InChI=1S/C6H10N4O/c1-4-3-5(11-2)9-6(8-4)10-7/h3H,7H2,1-2H3,(H,8,9,10)",pKaH1,6.2,not_stated,"C=0.01, as hydrochloride",E3b,Uncertain,V2,,,"pyrimidine, 2-hydrazino-4-methoxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1741,Oc1ncccn1,"InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)",pKaH1,2.15,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Approximate,B112,,,"pyrimidine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1741,Oc1ncccn1,"InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)",pKa1,9.2,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Approximate,B112,,,"pyrimidine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1742,Oc1ccncn1,"InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)",pKaH1,1.66,20,C=0.01,E3bg,Uncertain,B132,,,"pyrimidine, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1742,Oc1ccncn1,"InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)",pKa1,8.63,20,C=0.01,E3bg,Approximate,B132,,,"pyrimidine, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,A,, -perrin1743,Oc1cncnc1,"InChI=1S/C4H4N2O/c7-4-1-5-3-6-2-4/h1-3,7H",pKaH1,1.85,20,C=0.004,E3bg,Uncertain,M29,,,"pyrimidine, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1743,Oc1cncnc1,"InChI=1S/C4H4N2O/c7-4-1-5-3-6-2-4/h1-3,7H",pKa1,6.8,20,C=0.004,E3bg,Approximate,M29,,,"pyrimidine, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1744,COc1cncnc1O,"InChI=1S/C5H6N2O2/c1-9-4-2-6-3-7-5(4)8/h2-3H,1H3,(H,6,7,8)",pKaH1,1.75,20,C=0.02,E3bg,Approximate,A50,,,"pyrimidine, 4-hydroxy-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1744,COc1cncnc1O,"InChI=1S/C5H6N2O2/c1-9-4-2-6-3-7-5(4)8/h2-3H,1H3,(H,6,7,8)",pKa1,8.64,20,C=0.02,E3bg,Approximate,A50,,,"pyrimidine, 4-hydroxy-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1745,COc1nc(C)cc(O)n1,"InChI=1S/C6H8N2O2/c1-4-3-5(9)8-6(7-4)10-2/h3H,1-2H3,(H,7,8,9)",pKaH1,~1.5,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-hydroxy-2-methoxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1745,COc1nc(C)cc(O)n1,"InChI=1S/C6H8N2O2/c1-4-3-5(9)8-6(7-4)10-2/h3H,1-2H3,(H,7,8,9)",pKa1,8.5,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-hydroxy-2-methoxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1746,Cc1ccnc(O)n1,"InChI=1S/C5H6N2O/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)",pKaH1,3.06,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1746,Cc1ccnc(O)n1,"InChI=1S/C5H6N2O/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)",pKa1,9.9,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1747,Cc1cc(O)ncn1,"InChI=1S/C5H6N2O/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)",pKaH1,2.06,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1747,Cc1cc(O)ncn1,"InChI=1S/C5H6N2O/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)",pKa1,9.1,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1748,CNc1ccnc(O)n1,"InChI=1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)",pKaH1,4.53,20,C=0.005,E3bg,Approximate,B114,,,"pyrimidine, 2-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1748,CNc1ccnc(O)n1,"InChI=1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)",pKaH2,>13,20,C=0.02 (K2),E3bg,Uncertain,B114,,,"pyrimidine, 2-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1749,CNc1nccc(O)n1,"InChI=1S/C5H7N3O/c1-6-5-7-3-2-4(9)8-5/h2-3H,1H3,(H2,6,7,8,9)",pKaH1,3.9,20,"C=0.01 (K1), 0.005 (K2)",E3bg,Approximate,B124,,,"pyrimidine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1749,CNc1nccc(O)n1,"InChI=1S/C5H7N3O/c1-6-5-7-3-2-4(9)8-5/h2-3H,1H3,(H2,6,7,8,9)",pKa1,9.84,20,"C=0.01 (K1), 0.005 (K2)",E3bg,Approximate,B124,,,"pyrimidine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1750,CNc1cc(O)ncn1,"InChI=1S/C5H7N3O/c1-6-4-2-5(9)8-3-7-4/h2-3H,1H3,(H2,6,7,8,9)",pKaH1,<1.7,20,C=0.005,E3bg,Uncertain,B117,,,"pyrimidine, 4-hydroxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1750,CNc1cc(O)ncn1,"InChI=1S/C5H7N3O/c1-6-4-2-5(9)8-3-7-4/h2-3H,1H3,(H2,6,7,8,9)",pKa1,10.49,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4-hydroxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1751,Sc1ncccn1,"InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)",pKaH1,1.35,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1751,Sc1ncccn1,"InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)",pKa1,7.1,20,C=2x10-4,O5,Approximate,A29,,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1751,Sc1ncccn1,"InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)",pKaH1,1.3,,No details,E3b,Uncertain,B76,,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1751,Sc1ncccn1,"InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)",pKa1,7.2,,No details,E3b,Uncertain,B76,,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1752,Sc1ccncn1,"InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)",pKaH1,0.68,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1752,Sc1ccncn1,"InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)",pKa1,6.94,20,C=10-4,O5,Approximate,A29,,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1752,Sc1ccncn1,"InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)",pKaH1,<1,,No details,E3b,Uncertain,B76,,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1752,Sc1ccncn1,"InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)",pKa1,6.7,,No details,E3b,Uncertain,B76,,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1753,Cc1cc(C)nc(S)n1,"InChI=1S/C6H8N2S/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)",pKaH1,2.8,,No details,E3b,Uncertain,B77,,,"pyrimidine, 2-mercapto-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1753,Cc1cc(C)nc(S)n1,"InChI=1S/C6H8N2S/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)",pKa1,8.5,,No details,E3b,Uncertain,B77,,,"pyrimidine, 2-mercapto-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1754,Cc1ccnc(S)n1,"InChI=1S/C5H6N2S/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)",pKaH1,2.1,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2-mercapto-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1754,Cc1ccnc(S)n1,"InChI=1S/C5H6N2S/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)",pKa1,8.1,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2-mercapto-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1755,Cc1cc(S)ncn1,"InChI=1S/C5H6N2S/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)",pKaH1,1.8,not_stated,"C=0.01, as sodium salt",E3bg,Uncertain,M16,,,"pyrimidine, 4-mercapto-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1755,Cc1cc(S)ncn1,"InChI=1S/C5H6N2S/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)",pKa1,7.3,not_stated,"C=0.01, as sodium salt",E3bg,Uncertain,M16,,,"pyrimidine, 4-mercapto-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1756,CNc1ccnc(S)n1,"InChI=1S/C5H7N3S/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)",pKaH1,3.07,20,"C=0.005 (K1), 0.0025 (K2)",E3bg,Approximate,B114,,,"pyrimidine, 2-mercapto-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1756,CNc1ccnc(S)n1,"InChI=1S/C5H7N3S/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)",pKa1,11.12,20,"C=0.005 (K1), 0.0025 (K2)",E3bg,Approximate,B114,,,"pyrimidine, 2-mercapto-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1757,COc1ncccn1,"InChI=1S/C5H6N2O/c1-8-5-6-3-2-4-7-5/h2-4H,1H3",pKaH1,<1,20,C=0.02,E3bg,Uncertain,A50,,,"pyrimidine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1758,COc1ccncn1,"InChI=1S/C5H6N2O/c1-8-5-2-3-6-4-7-5/h2-4H,1H3",pKaH1,2.5,20,"C=0.01, sensitive to acid",E3bg,Uncertain,B132,,,"pyrimidine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1759,COC(=O)c1ncccn1,"InChI=1S/C6H6N2O2/c1-10-6(9)5-7-3-2-4-8-5/h2-4H,1H3",pKaH1,-0.68,not_stated,C=10-4,O,Uncertain,M30,,,"pyrimidine, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1760,COC1N=CC=CN1C,"InChI=1S/C6H10N2O/c1-8-5-3-4-7-6(8)9-2/h3-6H,1-2H3",pKaH1,0.05,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2-methoxy-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1761,COc1cc(C)ncn1,"InChI=1S/C6H8N2O/c1-5-3-6(9-2)8-4-7-5/h3-4H,1-2H3",pKaH1,3.56,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-methoxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1762,CNc1nccc(OC)n1,"InChI=1S/C6H9N3O/c1-7-6-8-4-3-5(9-6)10-2/h3-4H,1-2H3,(H,7,8,9)",pKaH1,5.74,20,C=0.005,E3bg,Approximate,B125,,,"pyrimidine, 4-methoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1763,CNc1cc(OC)ncn1,"InChI=1S/C6H9N3O/c1-7-5-3-6(10-2)9-4-8-5/h3-4H,1-2H3,(H,7,8,9)",pKaH1,4.21,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4-methoxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1764,COc1cc(SC)ncn1,"InChI=1S/C6H8N2OS/c1-9-5-3-6(10-2)8-4-7-5/h3-4H,1-2H3",pKaH1,1.62,20,In aq. HCl solutions,O6,Approximate,B115,,,"pyrimidine, 4-methoxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin1765,Cc1ccncn1,"InChI=1S/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3",pKaH1,1.91,20,C=0.05,E3bg,Approximate,A39,,,"pyrimidine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1765,Cc1ccncn1,"InChI=1S/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3",pKaH1,1.9,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1766,CNc1ncccn1,"InChI=1S/C5H7N3/c1-6-5-7-3-2-4-8-5/h2-4H,1H3,(H,6,7,8)",pKaH1,3.79,22,C=0.01,E3bg,Approximate,B132,,,"pyrimidine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1766,CNc1ncccn1,"InChI=1S/C5H7N3/c1-6-5-7-3-2-4-8-5/h2-4H,1H3,(H,6,7,8)",pKaH1,3.99,20,C=0.001,E3bg,Approximate,B118,,,"pyrimidine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1767,CNc1ccncn1,"InChI=1S/C5H7N3/c1-6-5-2-3-7-4-8-5/h2-4H,1H3,(H,6,7,8)",pKaH1,6.09,23,C=0.01,E3bg,Approximate,B132,,,"pyrimidine, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1768,CSc1nccc(C)n1,"InChI=1S/C6H8N2S/c1-5-3-4-7-6(8-5)9-2/h3-4H,1-2H3",pKaH1,1.86,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1769,CSc1cc(C)ncn1,"InChI=1S/C6H8N2S/c1-5-3-6(9-2)8-4-7-5/h3-4H,1-2H3",pKaH1,3.16,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1770,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,"InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)",pKaH1,7.06,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"pyrimidine, 4-methyl-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1770,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,"InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)",pKb,11.92,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"pyrimidine, 4-methyl-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1771,CSc1ncccn1,"InChI=1S/C5H6N2S/c1-8-5-6-3-2-4-7-5/h2-4H,1H3",pKaH1,0.59,20,"C=1.8x10-4, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyrimidine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1772,CSc1ccncn1,"InChI=1S/C5H6N2S/c1-8-5-2-3-6-4-7-5/h2-4H,1H3",pKaH1,2.41,20,C=0.05,E3bg,Approximate,A29,,,"pyrimidine, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1773,CCCCCNc1ncccn1,"InChI=1S/C9H15N3/c1-2-3-4-6-10-9-11-7-5-8-12-9/h5,7-8H,2-4,6H2,1H3,(H,10,11,12)",pKaH1,4.03,20,C=0.001,E3bg,Approximate,B118,,,"pyrimidine, 2-n-pentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1774,CCCNc1ncccn1,"InChI=1S/C7H11N3/c1-2-4-8-7-9-5-3-6-10-7/h3,5-6H,2,4H2,1H3,(H,8,9,10)",pKaH1,4.09,20,C=0.001,E3bg,Approximate,B118,,,"pyrimidine, 2-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1775,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",pKb1,11.62,25,I=0.1(NaCl),O5,Uncertain,R25,,,"pyrimidine, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,Room temp., -perrin1775,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",pKa1(SO2NH),6.25,25,I=0.1(NaCl),O5,Uncertain,R25,,,"pyrimidine, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,A,Room temp. (assumed), -perrin1775,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",pKa1(SO2NH),6.48,,"(pKb), I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3bh, E3b",Uncertain,B47,,,"pyrimidine, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,A,, -perrin1775,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",pKb1,12,,"(pKb), I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3bh, E3b",Uncertain,B47,,,"pyrimidine, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1775,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",pKaH1,<2.5,25,"C=4x10-4, as hydrochloride",E3bg,Uncertain,K59,,,"pyrimidine, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1775,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",pKa1(SO2NH),6.56,25,"C=4x10-4, as hydrochloride",E3bg,Uncertain,K59,,,"pyrimidine, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,A,, -perrin1775,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",pKaH1,2,25,I=0.1(NaCl),Solubility,Uncertain,K59,,,"pyrimidine, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1775,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",pKa1(SO2NH),6.34,25,I=0.1(NaCl),Solubility,Uncertain,K59,,,"pyrimidine, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,A,, -perrin1776,Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-1-3-9(4-2-8)17(15,16)14-10-5-6-12-7-13-10/h1-7H,11H2,(H,12,13,14)",pKaH1,6.17,,,E3bh,Uncertain,B47,,,"pyrimidine, 4-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1776,Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-1-3-9(4-2-8)17(15,16)14-10-5-6-12-7-13-10/h1-7H,11H2,(H,12,13,14)",pKb1,10.66,,,E3bh,Uncertain,B47,,,"pyrimidine, 4-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1776,Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-1-3-9(4-2-8)17(15,16)14-10-5-6-12-7-13-10/h1-7H,11H2,(H,12,13,14)",pKb2,12.7,,,E3bh,Uncertain,B47,,,"pyrimidine, 4-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1777,Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1,"InChI=1S/C10H10N4O2S/c11-8-1-3-10(4-2-8)17(15,16)14-9-5-12-7-13-6-9/h1-7,14H,11H2",pKaH2,6.62,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"pyrimidine, 5-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1777,Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1,"InChI=1S/C10H10N4O2S/c11-8-1-3-10(4-2-8)17(15,16)14-9-5-12-7-13-6-9/h1-7,14H,11H2",pKb,12.1,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"pyrimidine, 5-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1778,C1=NCCCN1,"InChI=1S/C4H8N2/c1-2-5-4-6-3-1/h4H,1-3H2,(H,5,6)",pKaH1,13,20,"C=0.8, fBH+ taken equal to f+/-KCl",E3dh,Uncertain,B116,,,"pyrimidine, 1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1779,Cn1ccc(=O)n(C)c1=O,"InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3",pKaH1,-3.25,24,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 -perrin1780,Cn1ccc(=N)n(C)c1=O,"InChI=1S/C6H9N3O/c1-8-4-3-5(7)9(2)6(8)10/h3-4,7H,1-2H3",pKaH1,9.4,20,"I=0.1, ""mixed"" constant",O5,Uncertain,B109,,,"pyrimidine, 1,2,3,4-tetrahydro-4-imino-1,3-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1780,Cn1ccc(=N)n(C)c1=O,"InChI=1S/C6H9N3O/c1-8-4-3-5(7)9(2)6(8)10/h3-4,7H,1-2H3",pKaH1,9.29,,No details,,Uncertain,K12,,,"pyrimidine, 1,2,3,4-tetrahydro-4-imino-1,3-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1781,c1ccc(C2=NCCCN2)cc1,"InChI=1S/C10H12N2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6H,4,7-8H2,(H,11,12)",pKaH1,12.8,20,"In aq. solutions, fBH+ taken equal to f+/-(KOH)",O7,Uncertain,E30,,,"pyrimidine, 1,4,5,6-tetrahydro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1782,Nc1ncc(N)c(N)n1,"InChI=1S/C4H7N5/c5-2-1-8-4(7)9-3(2)6/h1H,5H2,(H4,6,7,8,9)",pKaH1,7.6,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 2,4,5-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1782,Nc1ncc(N)c(N)n1,"InChI=1S/C4H7N5/c5-2-1-8-4(7)9-3(2)6/h1H,5H2,(H4,6,7,8,9)",pKaH2,2.5,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 2,4,5-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1783,Nc1cc(N)nc(N)n1,"InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)",pKaH1,6.81,20,C=0.006,E3bg,Approximate,A39,,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1784,NC1=C(N)N(N)CN=C1,"InChI=1S/C4H9N5/c5-3-1-8-2-9(7)4(3)6/h1H,2,5-7H2",pKaH1,5.75,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 1,5,6-triamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1784,NC1=C(N)N(N)CN=C1,"InChI=1S/C4H9N5/c5-3-1-8-2-9(7)4(3)6/h1H,2,5-7H2",pKaH2,1.41,20,C=0.01,E3bg,Uncertain,M28,,,"pyrimidine, 1,5,6-triamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1785,CCOC(=O)c1nc(N)nc(N)c1N,"InChI=1S/C7H11N5O2/c1-2-14-6(13)4-3(8)5(9)12-7(10)11-4/h2,8H2,1H3,(H4,9,10,11,12)",pKaH1,6.51,25,In aq. H2SO4 solution,E3bg,Uncertain,C34,,,"pyrimidine, 2,4,5-triamino-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room,H2SO4 -perrin1785,CCOC(=O)c1nc(N)nc(N)c1N,"InChI=1S/C7H11N5O2/c1-2-14-6(13)4-3(8)5(9)12-7(10)11-4/h2,8H2,1H3,(H4,9,10,11,12)",pKaH2,-1.9,25,In aq. H2SO4 solution,O6,Uncertain,C34,,,"pyrimidine, 2,4,5-triamino-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room (assumed),H2SO4 -perrin1790,CC1=NCCCS1,"InChI=1S/C5H9NS/c1-5-6-3-2-4-7-5/h2-4H2,1H3",pKaH1,7.6,25,I=0.1,O1,Uncertain,M24,,,"1,3-Thiazine, 4,5-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1791,C1=CSCC=N1,"InChI=1S/C4H5NS/c1-3-6-4-2-5-1/h1-3H,4H2",pKb,8.4,,No details,,Uncertain,B12,,,"1,4-Thiazine","['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,B,, -perrin1792,C1CSCCN1,"InChI=1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,9,25,"Concentration not stated, ""mixed"" constant",E3dg,Uncertain,H5,,,"1,4-Thiazine, tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1793,c1cscn1,InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H,pKaH1,2.44,20,C=0.1,E3bg,Approximate,A39,,,Thiazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1794,CC(=O)NC(C1=NCCS1)C(C)C,"InChI=1S/C9H16N2OS/c1-6(2)8(11-7(3)12)9-10-4-5-13-9/h6,8H,4-5H2,1-3H3,(H,11,12)",pKaH1,3.64,25,"I=0.1, ""mixed"" constant","E3bg, O1",Approximate,M24,,,"thiazole, 2-(1-acetamido-2-methyl-propyl)-4,5-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1795,Nc1nccs1,"InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)",pKaH1,5.36,20,C=0.008,E3bg,Approximate,A39,,,"thiazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1796,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,"InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)",pKb1,11.64,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,, Other measurement: N25,"thiazole, 2-(p-amino)benzenesulphonamido-",['manual_no_smiles'],1,,perrin,,B,, -perrin1796,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,"InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)",pKa1(NH),7.12,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3bg,Uncertain,B47,, Other measurement: N25,"thiazole, 2-(p-amino)benzenesulphonamido-",['manual_no_smiles'],1,,perrin,,A,, -perrin1796,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,"InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)",pKa1(NH),7.43,20,"C=0.0025, pK for HL = H+ + L-",E3dg,Approximate,G40,, Other measurement: N25,"thiazole, 2-(p-amino)benzenesulphonamido-",['manual_no_smiles'],1,,perrin,,A,, -perrin1796,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,"InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)",pKaH1,2.1,,"C=0.0025, pK for HL = H+ + L-",O,,M57,, Other measurement: N25,"thiazole, 2-(p-amino)benzenesulphonamido-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1797,NCCc1cscn1,"InChI=1S/C5H8N2S/c6-2-1-5-3-8-4-7-5/h3-4H,1-2,6H2",pKaH1,9.48,25,"C=0.003, I=0.015",E3bg,Approximate,H55,,,"thiazole, 4-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1797,NCCc1cscn1,"InChI=1S/C5H8N2S/c6-2-1-5-3-8-4-7-5/h3-4H,1-2,6H2",pKaH2,1.68,20,c and I not stated,O5,Uncertain,H55,,,"thiazole, 4-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1798,NC(=O)c1cncs1,"InChI=1S/C4H4N2OS/c5-4(7)3-1-6-2-8-3/h1-2H,(H2,5,7)",pKaH1,0.6,,No details,O,Uncertain,R29,,,"thiazole, 5-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1799,Cn1ccsc1=N,"InChI=1S/C4H6N2S/c1-6-2-3-7-4(6)5/h2-3,5H,1H3",pKaH1,9.61,21,"C=0.01, as hydriodide",E3bg,Approximate,A67,,,"thiazole, 2,3-dihydro-2-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1800,CC1=NCCS1,"InChI=1S/C4H7NS/c1-4-5-2-3-6-4/h2-3H2,1H3",pKaH1,5.22,25,"I=0.1, “mixed” constant, acid solutions slowly hydrolyse",E3bg,Approximate,M23,,,"thiazole, 4,5-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,constant acid -perrin1800,CC1=NCCS1,"InChI=1S/C4H7NS/c1-4-5-2-3-6-4/h2-3H2,1H3",pKaH1,5.37,25,"I=0.1 (KCl), insufficient details",E3d,Uncertain,L48,,,"thiazole, 4,5-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1801,Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1,"InChI=1S/C10H11N3O2S2/c1-7-6-16-10(12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",pKb,11.64,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"thiazole, 4-methyl-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1801,Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1,"InChI=1S/C10H11N3O2S2/c1-7-6-16-10(12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",pKaH2,7.79,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"thiazole, 4-methyl-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1802,C1CSCN1,"InChI=1S/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2",pKaH1,6.22,Not stated,C=0.1,E3bg,Uncertain,R5,,,Thiazolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1803,O=C(O)C1CSCN1,"InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)",pKaH1,1.42,Not stated,C=0.1,E3bg,Uncertain,R5,,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1803,O=C(O)C1CSCN1,"InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)",pKa1,6.3,Not stated,C=0.1,E3bg,Uncertain,R5,,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1804,COC(=O)C1CSCN1,"InChI=1S/C5H9NO2S/c1-8-5(7)4-2-9-3-6-4/h4,6H,2-3H2,1H3",pKaH1,3.91,Not stated,C=0.1,E3bg,Uncertain,R5,,,"thiazolidine, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1806,Cc1nc(NS(=O)(=O)c2ccc(N)cc2)no1,"InChI=1S/C9H10N4O3S/c1-6-11-9(12-16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)",pKb,12.3,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"1,2,4-Oxadiazole, 5-methyl-3-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1806,Cc1nc(NS(=O)(=O)c2ccc(N)cc2)no1,"InChI=1S/C9H10N4O3S/c1-6-11-9(12-16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)",pKaH2,4.4,,Corrected from 50% ethanol using calibration curve,E3bg,Uncertain,B47,,,"1,2,4-Oxadiazole, 5-methyl-3-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,,50% ethanol -perrin1807,Cc1nonc1NS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C9H10N4O3S/c1-6-9(12-16-11-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)",pKb,12.1,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"1,2,5-Oxadiazole, 4-methyl-3-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1807,Cc1nonc1NS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C9H10N4O3S/c1-6-9(12-16-11-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)",pKaH2,4.1,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"1,2,5-Oxadiazole, 4-methyl-3-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1809,Nc1nsc(-c2ccccc2)n1,"InChI=1S/C8H7N3S/c9-8-10-7(12-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)",pKaH1,0.1,not_stated,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,G24,,,"1,2,4-Thiadiazole, 3-amino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1810,Nc1nc(-c2ccccc2)ns1,"InChI=1S/C8H7N3S/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)",pKaH1,1.4,not_stated,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Uncertain,G24,,,"1,2,4-Thiadiazole, 5-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin1811,Nc1nnc(-c2ccccc2)s1,"InChI=1S/C8H7N3S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)",pKaH1,2.9,not_stated,"C=5x10-5, in acetate buffers",O5,Uncertain,T7,,,"1,3,4-Thiadiazole, 2-amino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1812,c1ccc(CNc2nnc(-c3ccccc3)s2)cc1,"InChI=1S/C15H13N3S/c1-3-7-12(8-4-1)11-16-15-18-17-14(19-15)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)",pKaH1,2.5,not_stated,,O,Uncertain,T6,,,"1,3,4-Thiadiazole, 2-benzylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1813,CCNc1nnc(-c2ccccc2)s1,"InChI=1S/C10H11N3S/c1-2-11-10-13-12-9(14-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,11,13)",pKaH1,3.05,not_stated,"C=5x10-5, in acetate buffers",O5,Uncertain,T7,,,"1,3,4-Thiadiazole, 2-ethylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1814,CCn1nc(-c2ccccc2)sc1=N,"InChI=1S/C10H11N3S/c1-2-13-10(11)14-9(12-13)8-6-4-3-5-7-8/h3-7,11H,2H2,1H3",pKaH1,7.9,not_stated,C=5x10-5,O5,Uncertain,T7,,,"1,3,4-Thiadiazole, 3-ethyl-2,3-dihydro-2-imino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1815,CCNC1SC(c2ccccc2)=NN1CC,"InChI=1S/C12H17N3S/c1-3-13-12-15(4-2)14-11(16-12)10-8-6-5-7-9-10/h5-9,12-13H,3-4H2,1-2H3",pKaH1,7.3,not_stated,C=5x10-5,O5,Uncertain,T7,,,"1,3,4-Thiadiazole, 3-ethyl-2-ethylamino-2,3-dihydro-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1816,CNc1nnc(-c2ccccc2)s1,"InChI=1S/C9H9N3S/c1-10-9-12-11-8(13-9)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,12)",pKaH1,2.8,not_stated,,O,Uncertain,T6,,,"1,3,4-Thiadiazole, 2-methylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1817,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,"InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)",pKb,11.8,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"1,3,4-Thiadiazole, 5-methyl-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1817,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,"InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)",pKaH2,5.45,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"1,3,4-Thiadiazole, 5-methyl-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1818,Nc1ccc(S(=O)(=O)Nc2nncs2)cc1,"InChI=1S/C8H8N4O2S2/c9-6-1-3-7(4-2-6)16(13,14)12-8-11-10-5-15-8/h1-5H,9H2,(H,11,12)",pKb,11.85,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"1,3,4-Thiadiazole, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, -perrin1818,Nc1ccc(S(=O)(=O)Nc2nncs2)cc1,"InChI=1S/C8H8N4O2S2/c9-6-1-3-7(4-2-6)16(13,14)12-8-11-10-5-15-8/h1-5H,9H2,(H,11,12)",pKaH2,4.77,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"1,3,4-Thiadiazole, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1819,Nc1nccnn1,"InChI=1S/C3H4N4/c4-3-5-1-2-6-7-3/h1-2H,(H2,4,5,7)",pKaH1,4,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"1,2,4-Triazine, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1819,Nc1nccnn1,"InChI=1S/C3H4N4/c4-3-5-1-2-6-7-3/h1-2H,(H2,4,5,7)",pKaH1,3.09,,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"1,2,4-Triazine, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1820,Cc1nnc(C)c(C)n1,InChI=1S/C6H9N3/c1-4-5(2)8-9-6(3)7-4/h1-3H3,pKaH1,2.85,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"1,2,4-Triazine, 3,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1821,C=CCOc1nc(N)nc(N)n1,"InChI=1S/C6H9N5O/c1-2-3-12-6-10-4(7)9-5(8)11-6/h2H,1,3H2,(H4,7,8,9,10,11)",pKaH1,3.43,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2-allyloxy-4,6-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1822,CCN(CC)c1nc(N)nc(N(CC)CC)n1,"InChI=1S/C11H22N6/c1-5-16(6-2)10-13-9(12)14-11(15-10)17(7-3)8-4/h5-8H2,1-4H3,(H2,12,13,14,15)",pKaH1,6.18,25,C=007,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2-amino-4,6-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1823,Nc1nc(N(CCO)CCO)nc(N(CCO)CCO)n1,"InChI=1S/C11H22N6O4/c12-9-13-10(16(1-5-18)2-6-19)15-11(14-9)17(3-7-20)4-8-21/h18-21H,1-8H2,(H2,12,13,14,15)",pKaH1,5.15,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2-amino-4,6-bisdi(2-hydroxy)ethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1824,CCNc1nc(N)nc(NCC)n1,"InChI=1S/C7H14N6/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H4,8,9,10,11,12,13)",pKaH1,5.53,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2-amino-4,6-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1825,N=C(N)Nc1nc(N)nc(NC(=N)N)n1,"InChI=1S/C5H10N10/c6-1(7)11-4-13-3(10)14-5(15-4)12-2(8)9/h(H10,6,7,8,9,10,11,12,13,14,15)",pKaH1,9.8,not_stated,Insufficient details,"O5, E",Uncertain,H51,,,"1,3,5-Triazine, 2-amino-4,6-bisguanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1825,N=C(N)Nc1nc(N)nc(NC(=N)N)n1,"InChI=1S/C5H10N10/c6-1(7)11-4-13-3(10)14-5(15-4)12-2(8)9/h(H10,6,7,8,9,10,11,12,13,14,15)",pKaH2,7.1,not_stated,Insufficient details,"O5, E",Uncertain,H51,,,"1,3,5-Triazine, 2-amino-4,6-bisguanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1826,Nc1nc(NCCO)nc(NCCO)n1,"InChI=1S/C7H14N6O2/c8-5-11-6(9-1-3-14)13-7(12-5)10-2-4-15/h14-15H,1-4H2,(H4,8,9,10,11,12,13)",pKaH1,5.18,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2-amino-4,6-bis(2-hydroxy)ethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1827,Nc1nc(NCO)nc(NCO)n1,"InChI=1S/C5H10N6O2/c6-3-9-4(7-1-12)11-5(10-3)8-2-13/h12-13H,1-2H2,(H4,6,7,8,9,10,11)",pKaH1,4.8,25,C=0.07,E3bg,Uncertain,D35,,,"1,3,5-Triazine, 2-amino-4,6-bishydroxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1827,Nc1nc(NCO)nc(NCO)n1,"InChI=1S/C5H10N6O2/c6-3-9-4(7-1-12)11-5(10-3)8-2-13/h12-13H,1-2H2,(H4,6,7,8,9,10,11)",pKaH1,4.5,25,C=0.003,O5,Uncertain,D35,,,"1,3,5-Triazine, 2-amino-4,6-bishydroxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1828,Cc1nc(C)nc(N)n1,"InChI=1S/C5H8N4/c1-3-7-4(2)9-5(6)8-3/h1-2H3,(H2,6,7,8,9)",pKaH1,3.56,20,C=0.017,E3bg,Approximate,A39,,,"1,3,5-Triazine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1829,CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1,"InChI=1S/C16H23ClN6/c1-4-23(5-2)11-10-18-15-19-12(3)20-16(22-15)21-14-8-6-13(17)7-9-14/h6-9H,4-5,10-11H2,1-3H3,(H2,18,19,20,21,22)",pKaH1,9.3,25,I~0.01,E3bg,Uncertain,G2,,,"1,3,5-Triazine, 2-(4-chloroanilino)-4-(2-diethylamino)ethylamino-6-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1829,CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1,"InChI=1S/C16H23ClN6/c1-4-23(5-2)11-10-18-15-19-12(3)20-16(22-15)21-14-8-6-13(17)7-9-14/h6-9H,4-5,10-11H2,1-3H3,(H2,18,19,20,21,22)",pKaH2,4.05,25,I~0.01,E3bg,Uncertain,G2,,,"1,3,5-Triazine, 2-(4-chloroanilino)-4-(2-diethylamino)ethylamino-6-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1829,CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1,"InChI=1S/C16H23ClN6/c1-4-23(5-2)11-10-18-15-19-12(3)20-16(22-15)21-14-8-6-13(17)7-9-14/h6-9H,4-5,10-11H2,1-3H3,(H2,18,19,20,21,22)",pKaH2,4,25,I variable,O5,Uncertain,G2,,,"1,3,5-Triazine, 2-(4-chloroanilino)-4-(2-diethylamino)ethylamino-6-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,25 (assumed), -perrin1830,Nc1ncnc(N)n1,"InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)",pKaH1,5.88,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1831,CCN(CC)c1nc(N)nc(N)n1,"InChI=1S/C7H14N6/c1-3-13(4-2)7-11-5(8)10-6(9)12-7/h3-4H2,1-2H3,(H4,8,9,10,11,12)",pKaH1,5.62,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4-diamino-6-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1832,Nc1nc(N)nc(N(CCO)CCO)n1,"InChI=1S/C7H14N6O2/c8-5-10-6(9)12-7(11-5)13(1-3-14)2-4-15/h14-15H,1-4H2,(H4,8,9,10,11,12)",pKaH1,5.11,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4-diamino-6-di(2-hydroxyl)ethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1833,CCNc1nc(N)nc(N)n1,"InChI=1S/C5H10N6/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H5,6,7,8,9,10,11)",pKaH1,5.23,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4-diamino-6-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1834,CCn1c(N)nc(N)nc1=N,"InChI=1S/C5H10N6/c1-2-11-4(7)9-3(6)10-5(11)8/h2H2,1H3,(H5,6,7,8,9,10)",pKaH1,10.54,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4-diamino-5-ethyl-5,6-dihydro-6-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1835,N=C(N)Nc1nc(N)nc(N)n1,"InChI=1S/C4H8N8/c5-1(6)9-4-11-2(7)10-3(8)12-4/h(H8,5,6,7,8,9,10,11,12)",pKaH1,9.4,not_stated,Insufficient details,"O5, E",Uncertain,H51,,,"1,3,5-Triazine, 2,4-diamino-6-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1836,Cc1nc(N)nc(N)n1,"InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)",pKaH1,4.6,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4-diamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1837,Nc1nc(N)nc(Nc2ccccc2)n1,"InChI=1S/C9H10N6/c10-7-13-8(11)15-9(14-7)12-6-4-2-1-3-5-6/h1-5H,(H5,10,11,12,13,14,15)",pKaH1,4.65,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4-diamino-6-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1838,NC(=Nc1ccccc1)Nc1nc(N)nc(N)n1,"InChI=1S/C10H12N8/c11-7(14-6-4-2-1-3-5-6)16-10-17-8(12)15-9(13)18-10/h1-5H,(H7,11,12,13,14,15,16,17,18)",pKaH1,8.2,not_stated,Insufficient details,O5,Uncertain,H51,,,"1,3,5-Triazine, 2,4-diamino-6-phenylguanidino-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1839,Nc1nc(N)nc(N)n1,"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",pKaH1,5,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1839,Nc1nc(N)nc(N)n1,"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",pKaH1,5.13,20,C=0.007,E3bg,Approximate,A39,,,"1,3,5-Triazine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1839,Nc1nc(N)nc(N)n1,"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",pKaH1,5,25,C=0.07,E3bg,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1839,Nc1nc(N)nc(N)n1,"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",pKaH1,5.1,25,C=0.003,O5,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1839,Nc1nc(N)nc(N)n1,"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",pKaH1,5,not_stated,Insufficient details,O5,Uncertain,H51,,,"1,3,5-Triazine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1840,OCCN(CCO)c1nc(N(CCO)CCO)nc(N(CCO)CCO)n1,"InChI=1S/C15H30N6O6/c22-7-1-19(2-8-23)13-16-14(20(3-9-24)4-10-25)18-15(17-13)21(5-11-26)6-12-27/h22-27H,1-12H2",pKaH1,4.7,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4,6-trisdi(2-hydroxy)ethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1841,COC(Nc1nc(NC(OC)OC)nc(NC(OC)OC)n1)OC,"InChI=1S/C12H24N6O6/c1-19-10(20-2)16-7-13-8(17-11(21-3)22-4)15-9(14-7)18-12(23-5)24-6/h10-12H,1-6H3,(H3,13,14,15,16,17,18)",pKaH1,1.7,25,C=0.07,E3bg,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-trisdi(methoxy)methylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1841,COC(Nc1nc(NC(OC)OC)nc(NC(OC)OC)n1)OC,"InChI=1S/C12H24N6O6/c1-19-10(20-2)16-7-13-8(17-11(21-3)22-4)15-9(14-7)18-12(23-5)24-6/h10-12H,1-6H3,(H3,13,14,15,16,17,18)",pKaH1,2.2,25,C=0.003,O5,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-trisdi(methoxy)methylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1842,CCNc1nc(NCC)nc(NCC)n1,"InChI=1S/C9H18N6/c1-4-10-7-13-8(11-5-2)15-9(14-7)12-6-3/h4-6H2,1-3H3,(H3,10,11,12,13,14,15)",pKaH1,5.84,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4,6-trisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1843,N=C(N)Nc1nc(NC(=N)N)nc(NC(=N)N)n1,"InChI=1S/C6H12N12/c7-1(8)13-4-16-5(14-2(9)10)18-6(17-4)15-3(11)12/h(H12,7,8,9,10,11,12,13,14,15,16,17,18)",pKaH1,10.3,not_stated,Insufficient details,"O5, E",Uncertain,H51,,,"1,3,5-Triazine, 2,4,6-trisguanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1843,N=C(N)Nc1nc(NC(=N)N)nc(NC(=N)N)n1,"InChI=1S/C6H12N12/c7-1(8)13-4-16-5(14-2(9)10)18-6(17-4)15-3(11)12/h(H12,7,8,9,10,11,12,13,14,15,16,17,18)",pKaH2,7.6,not_stated,Insufficient details,"O5, E",Uncertain,H51,,,"1,3,5-Triazine, 2,4,6-trisguanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1843,N=C(N)Nc1nc(NC(=N)N)nc(NC(=N)N)n1,"InChI=1S/C6H12N12/c7-1(8)13-4-16-5(14-2(9)10)18-6(17-4)15-3(11)12/h(H12,7,8,9,10,11,12,13,14,15,16,17,18)",pKaH3,4.6,not_stated,Insufficient details,"O5, E",Uncertain,H51,,,"1,3,5-Triazine, 2,4,6-trisguanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1844,OCCNc1nc(NCCO)nc(NCCO)n1,"InChI=1S/C9H18N6O3/c16-4-1-10-7-13-8(11-2-5-17)15-9(14-7)12-3-6-18/h16-18H,1-6H2,(H3,10,11,12,13,14,15)",pKaH1,5.2,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4,6-tris(2-hydroxy)ethylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1845,OCNc1nc(NCO)nc(NCO)n1,"InChI=1S/C6H12N6O3/c13-1-7-4-10-5(8-2-14)12-6(11-4)9-3-15/h13-15H,1-3H2,(H3,7,8,9,10,11,12)",pKaH1,4,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4,6-trishydroxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1845,OCNc1nc(NCO)nc(NCO)n1,"InChI=1S/C6H12N6O3/c13-1-7-4-10-5(8-2-14)12-6(11-4)9-3-15/h13-15H,1-3H2,(H3,7,8,9,10,11,12)",pKaH1,4,25,C=0.07,E3bg,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-trishydroxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1845,OCNc1nc(NCO)nc(NCO)n1,"InChI=1S/C6H12N6O3/c13-1-7-4-10-5(8-2-14)12-6(11-4)9-3-15/h13-15H,1-3H2,(H3,7,8,9,10,11,12)",pKaH1,4.1,25,C=0.003,O5,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-trishydroxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1846,OCCCNc1nc(NCCCO)nc(NCCCO)n1,"InChI=1S/C12H24N6O3/c19-7-1-4-13-10-16-11(14-5-2-8-20)18-12(17-10)15-6-3-9-21/h19-21H,1-9H2,(H3,13,14,15,16,17,18)",pKaH1,5.48,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4,6-tris(3-hydroxy)propylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1847,COCNc1nc(NCOC)nc(NCOC)n1,"InChI=1S/C9H18N6O3/c1-16-4-10-7-13-8(11-5-17-2)15-9(14-7)12-6-18-3/h4-6H2,1-3H3,(H3,10,11,12,13,14,15)",pKaH1,3.6,25,C=0.07,E3bg,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-tris(methoxy)methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1847,COCNc1nc(NCOC)nc(NCOC)n1,"InChI=1S/C9H18N6O3/c1-16-4-10-7-13-8(11-5-17-2)15-9(14-7)12-6-18-3/h4-6H2,1-3H3,(H3,10,11,12,13,14,15)",pKaH1,3.6,25,C=0.003,O5,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-tris(methoxy)methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1848,c1c[nH]nn1,"InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)",pKaH1,1.17,20,C=0.1,E3bg,Uncertain,A49,,,"1,2,3-Triazole",['manual_inconsistent'],1,,perrin,,AH,, -perrin1848,c1c[nH]nn1,"InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)",pKa1,9.51,20,C=0.1,E3bg,Approximate,A49,,,"1,2,3-Triazole",['manual_inconsistent'],1,,perrin,,A,, -perrin1849,Cn1ccnn1,"InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3",pKaH1,1.25,20,C=0.1,E3bg,Approximate,A49,,,"1,2,3-Triazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1850,Cn1nccn1,"InChI=1S/C3H5N3/c1-6-4-2-3-5-6/h2-3H,1H3",pKaH1,<1,20,C=0.1,E3bg,Uncertain,A49,,,"1,2,3-Triazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1851,c1nc[nH]n1,"InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)",pKaH1,2.3,25,,Kin.,Uncertain,D22,,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1852,CCc1n[nH]c(CC)n1,"InChI=1S/C6H11N3/c1-3-5-7-6(4-2)9-8-5/h3-4H2,1-2H3,(H,7,8,9)",pKaH1,3.75,25,,Kin.,Uncertain,D22,,,"1,2,4-Triazole, 3,5-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1853,Cc1n[nH]c(C)n1,"InChI=1S/C4H7N3/c1-3-5-4(2)7-6-3/h1-2H3,(H,5,6,7)",pKaH1,3.79,25,,Kin.,Uncertain,D22,,,"1,2,4-Triazole, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1855,O=[N+]([O-])Nc1nnc[nH]1,"InChI=1S/C2H3N5O2/c8-7(9)6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)",pKaH1,-2.5,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B83,,,"1,3,4-Thiazole, 2-nitramino-",['manual_no_smiles'],1,,perrin,,AH,,H2SO4 -perrin1856,c1nncnn1,InChI=1S/C2H2N4/c1-3-5-2-6-4-1/h1-2H,pKaH1,<0,not_stated,C=10-4,O,Uncertain,M30,,,"1,2,4,5-Tetrazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1857,CCC1=NNC(CC)=NN1,"InChI=1S/C6H12N4/c1-3-5-7-9-6(4-2)10-8-5/h3-4H2,1-2H3,(H,7,8)(H,9,10)",pKaH1,4.23,25,,Solubility,Uncertain,D22,,,"1,2,4,5-Tetrazine, 3,6-diethyl-1,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1858,C1=NNC=NN1,"InChI=1S/C2H4N4/c1-3-5-2-6-4-1/h1-2H,(H,3,4)(H,5,6)",pKaH1,2.25,25,,Kin.,Uncertain,D22,,,"1,2,4,5-Tetrazine, 1,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1859,CC1=NNC(C)=NN1,"InChI=1S/C4H8N4/c1-3-5-7-4(2)8-6-3/h1-2H3,(H,5,6)(H,7,8)",pKaH1,4.15,25,,Solubility,Uncertain,D22,,,"1,2,4,5-Tetrazine, 1,4-dihydro-3,6-dimethyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1860,Nc1nnn[nH]1,"InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)",pKaH1,1.76,20,C=0.013,E3bg,Uncertain,A39,,,"tetrazole, 5-amino-",['manual_inconsistent'],1,,perrin,,AH,, -perrin1860,Nc1nnn[nH]1,"InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)",pKa1,6.07,20,C=0.013,E3bg,Approximate,A39,,,"tetrazole, 5-amino-",['manual_inconsistent'],1,,perrin,,A,, -perrin1860,Nc1nnn[nH]1,"InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)",pKaH1,1.82,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-",['manual_inconsistent'],1,,perrin,,AH,25+2, -perrin1860,Nc1nnn[nH]1,"InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)",pKa1,6,not_stated,Estimated from results in glacial acetic acid,E3bg,Uncertain,L46,,,"tetrazole, 5-amino-",['manual_inconsistent'],1,,perrin,,A,, -perrin1861,Nc1nnnn1Cc1ccccc1,"InChI=1S/C8H9N5/c9-8-10-11-12-13(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,12)",pKaH1,1.44,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, -perrin1862,Nc1nnnn1-c1cccc(Cl)c1,"InChI=1S/C7H6ClN5/c8-5-2-1-3-6(4-5)13-7(9)10-11-12-13/h1-4H,(H2,9,10,12)",pKaH1,0.7,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-(m-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, -perrin1863,Nc1nnnn1-c1ccc(Cl)cc1,"InChI=1S/C7H6ClN5/c8-5-1-3-6(4-2-5)13-7(9)10-11-12-13/h1-4H,(H2,9,10,12)",pKaH1,0.78,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-(p-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, -perrin1864,CC(C)n1nnnc1N,"InChI=1S/C4H9N5/c1-3(2)9-4(5)6-7-8-9/h3H,1-2H3,(H2,5,6,8)",pKaH1,1.91,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, -perrin1865,Cn1nnnc1N,"InChI=1S/C2H5N5/c1-7-2(3)4-5-6-7/h1H3,(H2,3,4,6)",pKaH1,1.82,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, -perrin1866,Nc1nnnn1-c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H6N6O2/c8-7-9-10-11-12(7)5-2-1-3-6(4-5)13(14)15/h1-4H,(H2,8,9,11)",pKaH1,0.47,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-(m-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, -perrin1867,Nc1nnnn1-c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H6N6O2/c8-7-9-10-11-12(7)5-1-3-6(4-2-5)13(14)15/h1-4H,(H2,8,9,11)",pKaH1,0.34,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, -perrin1868,Nn1nnnc1-c1ccccc1,"InChI=1S/C7H7N5/c8-12-7(9-10-11-12)6-4-2-1-3-5-6/h1-5H,8H2",pKaH1,-0.62,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 1-amino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, -perrin1868a,Nc1nnnn1-c1ccccc1,"InChI=1S/C7H7N5/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H,(H2,8,9,11)",pKaH1,1.12,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, -perrin1869,CCCn1nnnc1N,"InChI=1S/C4H9N5/c1-2-3-9-4(5)6-7-8-9/h2-3H2,1H3,(H2,5,6,8)",pKaH1,1.8,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, -perrin1870,Cc1ccccc1-n1nnnc1N,"InChI=1S/C8H9N5/c1-6-4-2-3-5-7(6)13-8(9)10-11-12-13/h2-5H,1H3,(H2,9,10,12)",pKaH1,1.23,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, -perrin1871,Cc1cccc(-n2nnnc2N)c1,"InChI=1S/C8H9N5/c1-6-3-2-4-7(5-6)13-8(9)10-11-12-13/h2-5H,1H3,(H2,9,10,12)",pKaH1,1.08,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-(m-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, -perrin1872,N=C(N)Nc1nnn[nH]1,"InChI=1S/C2H5N7/c3-1(4)5-2-6-8-9-7-2/h(H5,3,4,5,6,7,8,9)",pKaH1,3.26,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, -perrin1873,c1ccc2[nH]ccc2c1,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",pKaH1,-2.4,25,In aq. H2SO4 solutions,O6,Uncertain,B61,,,Indole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin1874,Nc1cc2ccccc2[nH]1,"InChI=1S/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2",pKaH1,8.15,not_stated,"As hydrochloride, substance is probably 2-iminoindolenine",E3b,Uncertain,K8,,,"indole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1875,NCCc1c[nH]c2ccccc12,"InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2",pKaH2,10.2,not_stated,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1876,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pKaH2,4.9,,"C=0.01, as sulphate",E3bg,Uncertain,R4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1876,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pKaH1,9.8,,"C=0.01, as sulphate",E3bg,Uncertain,R4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1876,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pKaH2,4.9,26,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1876,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pKaH1,10,26,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1876,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pKa1,11.1,26,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,26 (assumed), -perrin1877,Cn1c(N)cc2ccccc21,"InChI=1S/C9H10N2/c1-11-8-5-3-2-4-7(8)6-9(11)10/h2-6H,10H2,1H3",pKaH1,9.6,not_stated,As hydrochloride,E3b,Uncertain,K8,,,"indole, 2-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1878,COc1ccc2[nH]cc(CC(C)N)c2c1,"InChI=1S/C12H16N2O/c1-8(13)5-9-7-14-12-4-3-10(15-2)6-11(9)12/h3-4,6-8,14H,5,13H2,1-2H3",pKaH2,10.3,not_stated,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminopropyl)-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1879,CN1C(=N)C(C)(C)c2ccccc21,"InChI=1S/C11H14N2/c1-11(2)8-6-4-5-7-9(8)13(3)10(11)12/h4-7,12H,1-3H3",pKaH1,9.25,not_stated,As hydrochloride,E3b,Uncertain,K8,,,"indole, 2,3-dihydro-2-imino-1,3,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1880,Cc1cc2ccccc2n1C,"InChI=1S/C10H11N/c1-8-7-9-5-3-4-6-10(9)11(8)2/h3-7H,1-2H3",pKaH1,0.34,25,In aq. H2SO4 solutions,O6,Uncertain,B61,,,"indole, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin1881,Cc1[nH]c2ccccc2c1C,"InChI=1S/C10H11N/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6,11H,1-2H3",pKaH1,-1.1,25,In aq. H2SO4 solutions,O6,Uncertain,B61,,,"indole, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin1883,CCCN(CCC)CCc1c[nH]c2ccccc12,"InChI=1S/C16H24N2/c1-3-10-18(11-4-2)12-9-14-13-17-16-8-6-5-7-15(14)16/h5-8,13,17H,3-4,9-12H2,1-2H3",pKaH2,8.6,not_stated,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-dipropylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1884,Cn1ccc2ccccc21,"InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3",pKaH1,-1.8,25,In aq. H2SO4 solutions,O6,Uncertain,B61,,,"indole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin1885,Cc1cc2ccccc2[nH]1,"InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3",pKaH1,-0.1,25,In aq. H2SO4 solutions,O6,Uncertain,B61,,,"indole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin1886,Cc1c[nH]c2ccccc12,"InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3",pKaH1,-3.35,25,In aq. H2SO4 solutions,O6,Uncertain,B61,,,"indole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin1887,c1ccc2cnccc2c1,InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H,pKaH1,5.42,20,"C=0.002, buffer concn. 0.01M",O5,Approximate,A50,," Other measurements: G33, K47",Isoquinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1887,c1ccc2cnccc2c1,InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H,pKaH1,5.38,20,C=0.003,E3bg,Approximate,O7,," Other measurements: G33, K47",Isoquinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1887,c1ccc2cnccc2c1,InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H,pKaH1,5.36,not_stated,"C=0.002, as hydrochloride",E,Uncertain,K3,," Other measurements: G33, K47",Isoquinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1888,Nc1nccc2ccccc12,"InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)",pKaH1,7.59,20,C=0.006,E3bg,Approximate,A39,,,"isoquinoline, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1888,Nc1nccc2ccccc12,"InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)",pKaH1,8.16,5.4,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"isoquinoline, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1888,Nc1nccc2ccccc12,"InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)",pKaH1,7.37,35,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"isoquinoline, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1889,Nc1cc2ccccc2cn1,"InChI=1S/C9H8N2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H2,10,11)",pKaH1,5.23,5.4,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"isoquinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1889,Nc1cc2ccccc2cn1,"InChI=1S/C9H8N2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H2,10,11)",pKaH1,4.85,35,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"isoquinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1889,Nc1cc2ccccc2cn1,"InChI=1S/C9H8N2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H2,10,11)",pKaH1,5.03,20,C=0.002,E3bg,Approximate,O7,,,"isoquinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1890,Nc1cncc2ccccc12,"InChI=1S/C9H8N2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H,10H2",pKaH1,6.26,20,C=0.0025,E3bg,Approximate,O7,,,"isoquinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1891,Nc1cccc2cnccc12,"InChI=1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2",pKaH1,5.57,20,C=0.0025,E3bg,Approximate,O7,,,"isoquinoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1892,Nc1ccc2cnccc2c1,"InChI=1S/C9H8N2/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-6H,10H2",pKaH1,7.16,20,C=0.001,E3bg,Approximate,O7,,,"isoquinoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1893,Nc1ccc2ccncc2c1,"InChI=1S/C9H8N2/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-6H,10H2",pKaH1,6.19,20,C=0.001,E3bg,Approximate,O7,,,"isoquinoline, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1894,Nc1cccc2ccncc12,"InChI=1S/C9H8N2/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-6H,10H2",pKaH1,6.04,20,C=0.0025,E3bg,Approximate,O7,,,"isoquinoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1895,Brc1cncc2ccccc12,InChI=1S/C9H6BrN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H,pKaH1,3.31,25,In chloroacetate buffers,O5,Approximate,B144,,,"isoquinoline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1896,Cn1ccc2ccccc2c1=O,"InChI=1S/C10H9NO/c1-11-7-6-8-4-2-3-5-9(8)10(11)12/h2-7H,1H3",pKaH1,-1.8,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"isoquinoline, 1,2-dihydro-2-methyl-1-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1897,Cn1ccc2cc(=O)ccc-2c1,"InChI=1S/C10H9NO/c1-11-5-4-8-6-10(12)3-2-9(8)7-11/h2-7H,1H3",pKaH1,5.99,20,C=0.01,E3bg,Approximate,M29,,,"isoquinoline, 2,6-dihydro-2-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1898,Cn1ccc2cccc(=O)c-2c1,"InChI=1S/C10H9NO/c1-11-6-5-8-3-2-4-10(12)9(8)7-11/h2-7H,1H3",pKaH1,5.78,20,C=0.01,E3bg,Approximate,M29,,,"isoquinoline, 2,8-dihydro-2-methyl-8-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1899,Oc1nccc2ccccc12,"InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)",pKaH1,-1.2,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"isoquinoline, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1900,Oc1cc2ccccc2cn1,"InChI=1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)",pKaH1,2.18,not_stated,c not stated,E3bg,Approximate,B35,,,"isoquinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1900,Oc1cc2ccccc2cn1,"InChI=1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)",pKa1,9.62,not_stated,c not stated,E3bg,Approximate,B35,,,"isoquinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1901,Oc1cncc2ccccc12,"InChI=1S/C9H7NO/c11-9-6-10-5-7-3-1-2-4-8(7)9/h1-6,11H",pKaH1,4.7,25,In acetate buffers,O5,Approximate,B144,,,"isoquinoline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1901,Oc1cncc2ccccc12,"InChI=1S/C9H7NO/c11-9-6-10-5-7-3-1-2-4-8(7)9/h1-6,11H",pKaH1,4.78,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1901,Oc1cncc2ccccc12,"InChI=1S/C9H7NO/c11-9-6-10-5-7-3-1-2-4-8(7)9/h1-6,11H",pKa1,8.7,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1902,Oc1cccc2cnccc12,"InChI=1S/C9H7NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-6,11H",pKaH1,5.38,20,C=0.004,E3bg,Approximate,M199,,,"isoquinoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1902,Oc1cccc2cnccc12,"InChI=1S/C9H7NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-6,11H",pKa1,8.47,20,C=0.004,E3bg,Approximate,M199,,,"isoquinoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1903,Oc1ccc2cnccc2c1,"InChI=1S/C9H7NO/c11-9-2-1-8-6-10-4-3-7(8)5-9/h1-6,11H",pKaH1,5.83,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1903,Oc1ccc2cnccc2c1,"InChI=1S/C9H7NO/c11-9-2-1-8-6-10-4-3-7(8)5-9/h1-6,11H",pKa1,9.17,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1904,Oc1ccc2ccncc2c1,"InChI=1S/C9H7NO/c11-9-2-1-7-3-4-10-6-8(7)5-9/h1-6,11H",pKaH1,5.68,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1904,Oc1ccc2ccncc2c1,"InChI=1S/C9H7NO/c11-9-2-1-7-3-4-10-6-8(7)5-9/h1-6,11H",pKa1,8.9,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1905,Oc1cccc2ccncc12,"InChI=1S/C9H7NO/c11-9-3-1-2-7-4-5-10-6-8(7)9/h1-6,11H",pKaH1,5.64,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1905,Oc1cccc2ccncc12,"InChI=1S/C9H7NO/c11-9-3-1-2-7-4-5-10-6-8(7)9/h1-6,11H",pKa1,8.42,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1906,Sc1nccc2ccccc12,"InChI=1S/C9H7NS/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)",pKaH1,-1.9,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A28,,,"isoquinoline, 1-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1906,Sc1nccc2ccccc12,"InChI=1S/C9H7NS/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)",pKa1,10.86,20,C=2.5x10-5,O5,Approximate,A28,,,"isoquinoline, 1-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1907,Sc1cc2ccccc2cn1,"InChI=1S/C9H7NS/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)",pKaH1,0.39,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A28,,,"isoquinoline, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1907,Sc1cc2ccccc2cn1,"InChI=1S/C9H7NS/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)",pKa1,8.62,20,C=2.5x10-5,O5,Approximate,A28,,,"isoquinoline, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1908,CN1C=Cc2ccccc2C1S,"InChI=1S/C10H11NS/c1-11-7-6-8-4-2-3-5-9(8)10(11)12/h2-7,10,12H,1H3",pKaH1,-2.13,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A28,,,"isoquinoline, 1-mercapto-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1909,COc1nccc2ccccc12,"InChI=1S/C10H9NO/c1-12-10-9-5-3-2-4-8(9)6-7-11-10/h2-7H,1H3",pKaH1,3.01,20,C=10-4; buffer concn. 0.01M,O5,Approximate,A50,,,"isoquinoline, 1-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1910,Cc1cc2ccccc2cn1,"InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3",pKaH1,5.64,25,Quoted without details,,,H42,,,"isoquinoline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1911,CSc1nccc2ccccc12,"InChI=1S/C10H9NS/c1-12-10-9-5-3-2-4-8(9)6-7-11-10/h2-7H,1H3",pKaH1,3.89,20,C=2.5x10-5,O5,Approximate,A28,,,"isoquinoline, 1-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1912,CSc1cc2ccccc2cn1,"InChI=1S/C10H9NS/c1-12-10-6-8-4-2-3-5-9(8)7-11-10/h2-7H,1H3",pKaH1,3.37,20,C=2.5x10-5,O5,Approximate,A28,,,"isoquinoline, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1913,O=[N+]([O-])c1cncc2ccccc12,InChI=1S/C9H6N2O2/c12-11(13)9-6-10-5-7-3-1-2-4-8(7)9/h1-6H,pKaH1,1.35,25,In aq. H2SO4 solutions,O6,Approximate,B144,,,"isoquinoline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,H2SO4 -perrin1914,O=[N+]([O-])c1cccc2cnccc12,InChI=1S/C9H6N2O2/c12-11(13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H,pKaH1,3.49,20,,O5,Approximate,A72,,,"isoquinoline, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1915,O=[N+]([O-])c1ccc2cnccc2c1,InChI=1S/C9H6N2O2/c12-11(13)9-2-1-8-6-10-4-3-7(8)5-9/h1-6H,pKaH1,3.43,20,,O5,Approximate,A72,,,"isoquinoline, 6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1916,O=[N+]([O-])c1ccc2ccncc2c1,InChI=1S/C9H6N2O2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h1-6H,pKaH1,3.57,20,,O5,Approximate,A72,,,"isoquinoline, 7-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1917,O=[N+]([O-])c1cccc2ccncc12,InChI=1S/C9H6N2O2/c12-11(13)9-3-1-2-7-4-5-10-6-8(7)9/h1-6H,pKaH1,3.55,20,,O5,Approximate,A72,,,"isoquinoline, 8-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1918,c1ccc2c(c1)CCNC2,"InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2",pKaH1,9.41,not_stated,"C=0.002, as hydrochloride",E,Uncertain,K3,,,"isoquinoline, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1919,CN1CC(=O)c2ccccc2C1,"InChI=1S/C10H11NO/c1-11-6-8-4-2-3-5-9(8)10(12)7-11/h2-5H,6-7H2,1H3",pKaH1,4.9,20,C=0.01,E3bg,Approximate,M29,,,2-Methyl-4-isoquinolone,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1922,[O-][n+]1ccc2ccccc2c1,InChI=1S/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,pKaH1,1.01,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,Isoquinoline-2-oxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 -perrin1923,c1ccc2ncccc2c1,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,pKaH1,4.9,20,C=0.017,E3bg,Approximate,A39,," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. - - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1923,c1ccc2ncccc2c1,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,pKaH1,4.89,20,C=2x10-4; buffer concentration 0.01M,O5,Approximate,A50,," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. - - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1923,c1ccc2ncccc2c1,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,pKaH1,4.81,25,I=0.18,O5,Approximate,B2,," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. - - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1923,c1ccc2ncccc2c1,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,pKaH1,4.96,20,Acetate buffers,O5,Approximate,R15,," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. - - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1923,c1ccc2ncccc2c1,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,pKaH1,4.89,not_stated,"C=0.002, as hydrochloride",E,Uncertain,K3,," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. - - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1923,c1ccc2ncccc2c1,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,pKaH1,4.8,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. - - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1923,c1ccc2ncccc2c1,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,pKaH1,4.95,25,"""Mixed"" constant, ionic strength unknown",O5,Uncertain,M46,," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. - - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1923,c1ccc2ncccc2c1,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,pKaH1,4.93,25,"From hydrolysis of hydrochloride, ""mixed"" constant",E3ag,Uncertain,M46,," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. - - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1923,c1ccc2ncccc2c1,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,pKaH1,3.97,55,Rate of inversion of sucrose,Cat.,Uncertain,A73,," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. - - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1925,Nc1ccc2ccccc2n1,"InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)",pKaH1,7.3,20,C=0.017,E3bg,Approximate,A39,,,"quinoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1925,Nc1ccc2ccccc2n1,"InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)",pKaH1,7.78,5.4,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1925,Nc1ccc2ccccc2n1,"InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)",pKaH1,7.04,35,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1926,Nc1cnc2ccccc2c1,"InChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2",pKaH1,4.91,20,C=0.017,E3bg,Approximate,A39,, Other measurements: G33,"quinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1926,Nc1cnc2ccccc2c1,"InChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2",pKaH1,5.13,5.4,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results, Other measurements: G33,"quinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1926,Nc1cnc2ccccc2c1,"InChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2",pKaH1,4.73,35,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results, Other measurements: G33,"quinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1926,Nc1cnc2ccccc2c1,"InChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2",pKaH1,4.94,20,C=0.002,E3bg,Approximate,A57,, Other measurements: G33,"quinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1927,Nc1ccnc2ccccc12,"InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11)",pKaH1,9.13,20,C=0.017,E3bg,Approximate,A39,,,"quinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1927,Nc1ccnc2ccccc12,"InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11)",pKaH1,9.58,5.4,C=0.01,E3bg,Approximate,E23,,,"quinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1927,Nc1ccnc2ccccc12,"InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11)",pKaH1,8.68,35,C=0.01,E3bg,Approximate,E23,,,"quinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1927,Nc1ccnc2ccccc12,"InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11)",pKaH1,9.17,20,C=0.002,O,,H50,,,"quinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1927,Nc1ccnc2ccccc12,"InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11)",pKaH2,-7.11,20,C=0.002,O,,H50,,,"quinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1928,Nc1cccc2ncccc12,"InChI=1S/C9H8N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,10H2",pKaH1,5.42,20,C=0.017,E3bg,Approximate,A39,,,"quinoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1928,Nc1cccc2ncccc12,"InChI=1S/C9H8N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,10H2",pKaH1,5.69,5.4,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1928,Nc1cccc2ncccc12,"InChI=1S/C9H8N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,10H2",pKaH1,5.27,35,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1928,Nc1cccc2ncccc12,"InChI=1S/C9H8N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,10H2",pKaH2,0.97,not_stated,"In aq. HCl solutions, values range from 0.6 to 1.5",O5,Approximate,H41,,,"quinoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl -perrin1929,Nc1ccc2ncccc2c1,"InChI=1S/C9H8N2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,10H2",pKaH1,5.59,20,C=0.017,E3bg,Approximate,A39,,,"quinoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1929,Nc1ccc2ncccc2c1,"InChI=1S/C9H8N2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,10H2",pKaH1,5.91,5.4,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1929,Nc1ccc2ncccc2c1,"InChI=1S/C9H8N2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,10H2",pKaH1,5.45,35,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1929,Nc1ccc2ncccc2c1,"InChI=1S/C9H8N2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,10H2",pKaH2,1.63,not_stated,"In aq. HCl solutions, values range from 1.2 to 2.1",O5,Approximate,H41,,,"quinoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl -perrin1930,Nc1ccc2cccnc2c1,"InChI=1S/C9H8N2/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H,10H2",pKaH1,6.61,20,C=0.017,E3bg,Approximate,A39,,,"quinoline, 7-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1931,Nc1cccc2cccnc12,"InChI=1S/C9H8N2/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,10H2",pKaH1,3.95,20,C=0.017,E3bg,Approximate,A39,,,"quinoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1931,Nc1cccc2cccnc12,"InChI=1S/C9H8N2/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,10H2",pKaH1,4.21,5.4,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1931,Nc1cccc2cccnc12,"InChI=1S/C9H8N2/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,10H2",pKaH1,3.83,35,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1931a,Nc1ccc(C=Cc2cc(N)c3ccccc3n2)cc1,"InChI=1S/C17H15N3/c18-13-8-5-12(6-9-13)7-10-14-11-16(19)15-3-1-2-4-17(15)20-14/h1-11H,18H2,(H2,19,20)",pKaH1,~9.5,20,No details,,Uncertain,A53a,,,"quinoline, 4-amino-2-(p-aminostyryl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1932,Nc1ccnc2cc(Cl)ccc12,"InChI=1S/C9H7ClN2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,(H2,11,12)",pKaH1,8.23,30,I=0.1(NaCl),O5,Approximate,I5,,,"quinoline, 4-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1932a,CCOc1ccc2nc(C=CC=Cc3ccccc3)cc(N)c2c1,"InChI=1S/C21H20N2O/c1-2-24-18-12-13-21-19(15-18)20(22)14-17(23-21)11-7-6-10-16-8-4-3-5-9-16/h3-15H,2H2,1H3,(H2,22,23)",pKaH1,~9.5,20,No details,,Uncertain,A53a,,,"quinoline, 4-amino-6-ethoxy-2-(δ-phenylbutadienyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1932b,CCOc1ccc2nc(C=Cc3ccccc3)cc(N)c2c1,"InChI=1S/C19H18N2O/c1-2-22-16-10-11-19-17(13-16)18(20)12-15(21-19)9-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H2,20,21)",pKaH1,~9.5,20,No details,,Uncertain,A53a,,,"quinoline, 4-amino-6-ethoxy-2-styryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1933,Nc1ccnc2c(O)cccc12,"InChI=1S/C9H8N2O/c10-7-4-5-11-9-6(7)2-1-3-8(9)12/h1-5,12H,(H2,10,11)",pKaH1,6.91,20,,No details,Uncertain,A44,,,"quinoline, 4-amino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1933,Nc1ccnc2c(O)cccc12,"InChI=1S/C9H8N2O/c10-7-4-5-11-9-6(7)2-1-3-8(9)12/h1-5,12H,(H2,10,11)",pKa1,10.71,20,,No details,Uncertain,A44,,,"quinoline, 4-amino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1934,Nc1ccc(O)c2ncccc12,"InChI=1S/C9H8N2O/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H,10H2",pKaH1,5.67,20,,No details,Uncertain,A44,,,"quinoline, 5-amino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1934,Nc1ccc(O)c2ncccc12,"InChI=1S/C9H8N2O/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H,10H2",pKa1,11.24,20,,No details,Uncertain,A44,,,"quinoline, 5-amino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1935,COc1ccc2nccc(N)c2c1,"InChI=1S/C10H10N2O/c1-13-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-6H,1H3,(H2,11,12)",pKaH1,8.93,30,I=0.1(NaCl),O5,Approximate,I5,,,"quinoline, 4-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1936,COc1cc(N)c2ncccc2c1,"InChI=1S/C10H10N2O/c1-13-8-5-7-3-2-4-12-10(7)9(11)6-8/h2-6H,11H2,1H3",pKaH1,3.38,70.1,"I=1.91(K2SO4), ""mixed"" constant",E3bg,Uncertain,E20,,,"quinoline, 8-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1937,Cc1cc(N)c2ccccc2n1,"InChI=1S/C10H10N2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3,(H2,11,12)",pKaH1,9.42,20,C=0.004,E3bg,Approximate,A39,,,"quinoline, 4-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1937a,Cc1cc(C)c2nc(C)cc(N)c2c1,"InChI=1S/C12H14N2/c1-7-4-8(2)12-10(5-7)11(13)6-9(3)14-12/h4-6H,1-3H3,(H2,13,14)",pKaH1,10.4,20,No details,,Uncertain,A53a,,,"quinoline, 4-amino-2,6,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1939,Brc1ccc2ccccc2n1,InChI=1S/C9H6BrN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,pKaH1,1.05,25,Corrected from results in 10% ethanol,O5,Uncertain,K43,,,"quinoline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,10% ethanol -perrin1940,Brc1cnc2ccccc2c1,InChI=1S/C9H6BrN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,pKaH1,2.69,25,Chloroacetate buffers,O5,Approximate,B144,,,"quinoline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1940,Brc1cnc2ccccc2c1,InChI=1S/C9H6BrN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,pKaH1,2.75,25,Corrected from results in 10% ethanol,O5,Uncertain,K43,,,"quinoline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin1941,Brc1cccc2ncccc12,InChI=1S/C9H6BrN/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,pKaH1,3.62,25,Corrected from results in 10% ethanol,O5,Uncertain,K37,,,"quinoline, 5-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,10% ethanol -perrin1942,Brc1ccc2ncccc2c1,InChI=1S/C9H6BrN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,pKaH1,3.91,25,Corrected from results in 10% ethanol,O5,Uncertain,K37,,,"quinoline, 6-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin1943,Brc1ccc2cccnc2c1,InChI=1S/C9H6BrN/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H,pKaH1,3.87,25,Corrected from results in 10% ethanol,O5,Uncertain,K37,,,"quinoline, 7-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin1944,Brc1cccc2cccnc12,InChI=1S/C9H6BrN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,pKaH1,3.13,25,Corrected from results in 10% ethanol,O5,Uncertain,K37,,,"quinoline, 8-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin1945,Clc1ccnc2ccc(Br)cc12,InChI=1S/C9H5BrClN/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H,pKaH1,2.83,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B2,,,"quinoline, 6-bromo-4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,8% ethanol -perrin1946,Clc1ccnc2cc(Br)ccc12,InChI=1S/C9H5BrClN/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,pKaH1,2.83,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B3,,,"quinoline, 7-bromo-4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,8% ethanol -perrin1947,CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12,"InChI=1S/C18H26BrN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)",pKaH1,10.15,30,"I=0.1(NaCl), extrapolation from aq. ethanol solutions",O5,Uncertain,I5,,,"quinoline, 7-bromo-4-(4-diethylamino-1-methyl)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1947,CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12,"InChI=1S/C18H26BrN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)",pKaH2,8.12,30,I=0.1(NaCl),O5,Approximate,I5,,,"quinoline, 7-bromo-4-(4-diethylamino-1-methyl)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1948,O=S(=O)(O)c1cc(Br)c(O)c2ncccc12,"InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKb,11.49,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 7-bromo-8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin1948,O=S(=O)(O)c1cc(Br)c(O)c2ncccc12,"InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKaH2,6.7,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 7-bromo-8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1949,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,"InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)",pKaH1,8.85,25,C=0.001,E3dg,Uncertain,K58,," For pKs of carboxyquinolines in 50% methanol at 25 deg. C, see ref. E21","quinoline, 2-butoxy-4-(2-diethylaminoethylcarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1950,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKaH1,1.9,18,"In aq. HCl solutions, I=0.5(NaCl)",O6,Uncertain,H54,,,"quinoline, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18+2,HCl -perrin1950,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKa1,4.98,25,"C=0.001, I=0.02",E3b,Approximate,H54,,,"quinoline, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1950,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKa1,4.87,20,"C=0.03, I=0.055",E3bg,Approximate,W18,,,"quinoline, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1950,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKaH1,0.1,25,No details,,Uncertain,L65,,,"quinoline, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1950,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKa1,4.97,25,No details,,Probably approximate,L65,,,"quinoline, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1951,O=C(O)c1ccc2ncccc2c1,"InChI=1S/C10H7NO2/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,(H,12,13)",pKaH1,0.1,25,No details,,Uncertain,L65,,,"quinoline, 6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1951,O=C(O)c1ccc2ncccc2c1,"InChI=1S/C10H7NO2/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,(H,12,13)",pKa1,4.82,25,No details,,Probably approximate,L65,,,"quinoline, 6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1952,O=C(O)c1cccc2cccnc12,"InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)",pKaH1,2,18,"In aq. HCl solutions, I=0.5(NaCl)",O6,Uncertain,H54,,,"quinoline, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18+2,HCl -perrin1952,O=C(O)c1cccc2cccnc12,"InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)",pKa1,6.77,25,"C=0.001, I=0.02",E3b,Approximate,H54,,,"quinoline, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1952,O=C(O)c1cccc2cccnc12,"InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)",pKaH1,1.82,25,I=0.01 to 0.5,"E1cg, R4",Approximate,L64,,,"quinoline, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1952,O=C(O)c1cccc2cccnc12,"InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)",pKaH1,1.82,25,I=0.01 to 0.5,,,L62,,,"quinoline, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1952,O=C(O)c1cccc2cccnc12,"InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)",pKa1,6.87,25,I=0.01 to 0.5,,,L62,,,"quinoline, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1953,O=C(O)c1ccc(O)c2ncccc12,"InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)",pKaH1,4,20,pk1 and pk2 estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 5-carboxy-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,ethanol -perrin1953,O=C(O)c1ccc(O)c2ncccc12,"InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)",pKa1,4.8,20,pk1 and pk2 estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 5-carboxy-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,ethanol -perrin1953,O=C(O)c1ccc(O)c2ncccc12,"InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)",pKa2,9.32,20,pk1 and pk2 estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 5-carboxy-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,ethanol -perrin1954,Clc1cnc2ccccc2c1,InChI=1S/C9H6ClN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,pKaH1,2.63,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin1955,Clc1ccnc2ccccc12,InChI=1S/C9H6ClN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,pKaH1,3.72,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B2,,,"quinoline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,8% ethanol -perrin1955,Clc1ccnc2ccccc12,InChI=1S/C9H6ClN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,pKaH1,3.68,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin1956,Clc1cccc2ncccc12,InChI=1S/C9H6ClN/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,pKaH1,3.65,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin1957,Clc1ccc2ncccc2c1,InChI=1S/C9H6ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,pKaH1,3.99,25,Corrected from results in 10% ethanol,O5,Uncertain,M46,,,"quinoline, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin1957,Clc1ccc2ncccc2c1,InChI=1S/C9H6ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,pKaH1,4.1,25,"From hydrolysis of hydrochloride, corrected from results in 10% ethanol",E3ag,Uncertain,M46,,,"quinoline, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1957,Clc1ccc2ncccc2c1,InChI=1S/C9H6ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,pKaH1,3.27,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin1958,Clc1ccc2cccnc2c1,InChI=1S/C9H6ClN/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H,pKaH1,3.85,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 7-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin1959,Clc1cccc2cccnc12,InChI=1S/C9H6ClN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,pKaH1,3.12,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 8-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin1960,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,"InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)",pKaH1,10.16,30,"I=0.1(NaCl), extrapolation from aq. ethanol solutions",O5,Uncertain,I5,,,"quinoline, 7-chloro-4-(4-diethylamino-1-methyl)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1960,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,"InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)",pKaH2,8.08,30,I=0.1(NaCl),O5,Approximate,I5,,,"quinoline, 7-chloro-4-(4-diethylamino-1-methyl)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1961,CCN(CC)CCCC(C)Nc1cc(C)nc2cc(Cl)ccc12,"InChI=1S/C19H28ClN3/c1-5-23(6-2)11-7-8-14(3)21-18-12-15(4)22-19-13-16(20)9-10-17(18)19/h9-10,12-14H,5-8,11H2,1-4H3,(H,21,22)",pKaH1,10.18,30,"I=0.1(NaCl), extrapolation from results in aq. ethanol solutions",O5,Uncertain,I5,,,"quinoline, 7-chloro-4-(4-diethylamino-1-methyl)butylamino-2-methyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1961,CCN(CC)CCCC(C)Nc1cc(C)nc2cc(Cl)ccc12,"InChI=1S/C19H28ClN3/c1-5-23(6-2)11-7-8-14(3)21-18-12-15(4)22-19-13-16(20)9-10-17(18)19/h9-10,12-14H,5-8,11H2,1-4H3,(H,21,22)",pKaH2,8.54,30,I=0.1(NaCl),O5,Approximate,I5,,,"quinoline, 7-chloro-4-(4-diethylamino-1-methyl)butylamino-2-methyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1962,CCN(CC)CCCC(C)Nc1c(C)cnc2cc(Cl)ccc12,"InChI=1S/C19H28ClN3/c1-5-23(6-2)11-7-8-15(4)22-19-14(3)13-21-18-12-16(20)9-10-17(18)19/h9-10,12-13,15H,5-8,11H2,1-4H3,(H,21,22)",pKaH1,10.15,30,"I=0.1(NaCl), extrapolation from results in aq. ethanol solutions",O5,Uncertain,I5,,,"quinoline, 7-chloro-4-(4-diethylamino-1-methyl)butylamino-3-methyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1962,CCN(CC)CCCC(C)Nc1c(C)cnc2cc(Cl)ccc12,"InChI=1S/C19H28ClN3/c1-5-23(6-2)11-7-8-15(4)22-19-14(3)13-21-18-12-16(20)9-10-17(18)19/h9-10,12-13,15H,5-8,11H2,1-4H3,(H,21,22)",pKaH2,7.28,30,I=0.1(NaCl),O5,Approximate,I5,,,"quinoline, 7-chloro-4-(4-diethylamino-1-methyl)butylamino-3-methyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1963,CCOc1ccc2nccc(Cl)c2c1,"InChI=1S/C11H10ClNO/c1-2-14-8-3-4-11-9(7-8)10(12)5-6-13-11/h3-7H,2H2,1H3",pKaH1,3.82,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B2,,,"quinoline, 4-chloro-6-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,8% ethanol -perrin1964,Fc1ccc2nccc(Cl)c2c1,InChI=1S/C9H5ClFN/c10-8-3-4-12-9-2-1-6(11)5-7(8)9/h1-5H,pKaH1,2.95,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B2,,,"quinoline, 4-chloro-6-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,8% ethanol -perrin1965,Fc1ccc2c(Cl)ccnc2c1,InChI=1S/C9H5ClFN/c10-8-3-4-12-9-5-6(11)1-2-7(8)9/h1-5H,pKaH1,3.04,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B3,,,"quinoline, 4-chloro-7-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,8% ethanol -perrin1966,Oc1ccc(Cl)c2cccnc12,"InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKaH1,3.8,20,Estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,ethanol -perrin1966,Oc1ccc(Cl)c2cccnc12,"InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKa1,8.7,20,Estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,ethanol -perrin1967,Oc1c(Cl)ccc2cccnc12,"InChI=1S/C9H6ClNO/c10-7-4-3-6-2-1-5-11-8(6)9(7)12/h1-5,12H",pKaH1,4,20,pk1 estimated from results for ethanol solutions,,Uncertain,A44,,,"quinoline, 7-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,ethanol -perrin1967,Oc1c(Cl)ccc2cccnc12,"InChI=1S/C9H6ClNO/c10-7-4-3-6-2-1-5-11-8(6)9(7)12/h1-5,12H",pKa1,7.7,20,pk1 estimated from results for ethanol solutions,,Uncertain,A44,,,"quinoline, 7-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,ethanol -perrin1968,O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12,"InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKb,11.1,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 7-chloro-8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin1968,O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12,"InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKaH2,6.8,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 7-chloro-8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1969,COc1ccc2nccc(Cl)c2c1,"InChI=1S/C10H8ClNO/c1-13-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-6H,1H3",pKaH1,3.93,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B2,,,"quinoline, 4-chloro-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,8% ethanol -perrin1970,COc1ccc2c(Cl)ccnc2c1,"InChI=1S/C10H8ClNO/c1-13-7-2-3-8-9(11)4-5-12-10(8)6-7/h2-6H,1H3",pKaH1,4.32,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B3,,,"quinoline, 4-chloro-7-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,8% ethanol -perrin1971,Cc1ccc2nccc(Cl)c2c1,"InChI=1S/C10H8ClN/c1-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-6H,1H3",pKaH1,3.96,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B2,,,"quinoline, 4-chloro-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,8% ethanol -perrin1972,Cc1ccc2c(Cl)ccnc2c1,"InChI=1S/C10H8ClN/c1-7-2-3-8-9(11)4-5-12-10(8)6-7/h2-6H,1H3",pKaH1,4,25,Predicted from additivity of substituent effects,,Uncertain,B3,,,"quinoline, 4-chloro-7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin1973,Nc1cc(N)c2ccccc2n1,"InChI=1S/C9H9N3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5H,(H4,10,11,12)",pKaH1,9.4,20,C=0.025,E3bg,Approximate,A39,,,"quinoline, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1974,Nc1cc(N)c2cccnc2c1O,"InChI=1S/C9H9N3O/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H,10-11H2",pKaH1,6.96,20,No details,,Uncertain,A44,,,"quinoline, 5,7-diamino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1974,Nc1cc(N)c2cccnc2c1O,"InChI=1S/C9H9N3O/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H,10-11H2",pKa1,10.83,20,No details,,Uncertain,A44,,,"quinoline, 5,7-diamino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1975,Clc1ccc2nccc(Cl)c2c1,InChI=1S/C9H5Cl2N/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H,pKaH1,2.81,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B2,,,"quinoline, 4,6-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,8% ethanol -perrin1976,Clc1ccc2c(Cl)ccnc2c1,InChI=1S/C9H5Cl2N/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,pKaH1,2.8,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B3,,,"quinoline, 4,7-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,8% ethanol -perrin1977,Oc1c(Cl)cc(Cl)c2cccnc12,"InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pKaH1,1.89,,,O,,N6,,,"quinoline, 5,7-dichloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1977,Oc1c(Cl)cc(Cl)c2cccnc12,"InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pKa1,7.62,,,O,,N6,,,"quinoline, 5,7-dichloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1978,CCN(CC)CCCCNc1ccnc2ccccc12,"InChI=1S/C17H25N3/c1-3-20(4-2)14-8-7-12-18-17-11-13-19-16-10-6-5-9-15(16)17/h5-6,9-11,13H,3-4,7-8,12,14H2,1-2H3,(H,18,19)",pKaH1,10.25,25,"C=0.0004, equation for calculating pKs is only approximate",E3bg,Uncertain,G3,,,"quinoline, 4-(4-diethylamino)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1978,CCN(CC)CCCCNc1ccnc2ccccc12,"InChI=1S/C17H25N3/c1-3-20(4-2)14-8-7-12-18-17-11-13-19-16-10-6-5-9-15(16)17/h5-6,9-11,13H,3-4,7-8,12,14H2,1-2H3,(H,18,19)",pKaH2,8.8,25,"C=0.0004, equation for calculating pKs is only approximate",E3bg,Uncertain,G3,,,"quinoline, 4-(4-diethylamino)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1978,CCN(CC)CCCCNc1ccnc2ccccc12,"InChI=1S/C17H25N3/c1-3-20(4-2)14-8-7-12-18-17-11-13-19-16-10-6-5-9-15(16)17/h5-6,9-11,13H,3-4,7-8,12,14H2,1-2H3,(H,18,19)",pKaH2,9.1,25,I variable,O5,Uncertain,G3,,,"quinoline, 4-(4-diethylamino)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1979,CCN(CC)CCNc1ccnc2ccccc12,"InChI=1S/C15H21N3/c1-3-18(4-2)12-11-17-15-9-10-16-14-8-6-5-7-13(14)15/h5-10H,3-4,11-12H2,1-2H3,(H,16,17)",pKaH1,8.95,25,"C=0.0004, equation for calculating pKs is only approximate",E3bg,Uncertain,G3,,,"quinoline, 4-(2-diethylamino)ethylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1979,CCN(CC)CCNc1ccnc2ccccc12,"InChI=1S/C15H21N3/c1-3-18(4-2)12-11-17-15-9-10-16-14-8-6-5-7-13(14)15/h5-10H,3-4,11-12H2,1-2H3,(H,16,17)",pKaH2,7.9,25,"C=0.0004, equation for calculating pKs is only approximate",E3bg,Uncertain,G3,,,"quinoline, 4-(2-diethylamino)ethylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1979,CCN(CC)CCNc1ccnc2ccccc12,"InChI=1S/C15H21N3/c1-3-18(4-2)12-11-17-15-9-10-16-14-8-6-5-7-13(14)15/h5-10H,3-4,11-12H2,1-2H3,(H,16,17)",pKaH2,8.1,25,I variable,O5,Uncertain,G3,,,"quinoline, 4-(2-diethylamino)ethylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1980,CCN(CC)CCCC(C)Nc1ccnc2ccccc12,"InChI=1S/C18H27N3/c1-4-21(5-2)14-8-9-15(3)20-18-12-13-19-17-11-7-6-10-16(17)18/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,19,20)",pKaH1,10.25,25,"C=0.0004, equation for calculating pKs is only approximate",E3bg,Uncertain,G3,,,"quinoline, 4-(4-diethylamino-1-methyl)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1980,CCN(CC)CCCC(C)Nc1ccnc2ccccc12,"InChI=1S/C18H27N3/c1-4-21(5-2)14-8-9-15(3)20-18-12-13-19-17-11-7-6-10-16(17)18/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,19,20)",pKaH2,8.85,25,"C=0.0004, equation for calculating pKs is only approximate",E3bg,Uncertain,G3,,,"quinoline, 4-(4-diethylamino-1-methyl)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1980,CCN(CC)CCCC(C)Nc1ccnc2ccccc12,"InChI=1S/C18H27N3/c1-4-21(5-2)14-8-9-15(3)20-18-12-13-19-17-11-7-6-10-16(17)18/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,19,20)",pKaH2,9.05,25,I variable,O5,Uncertain,G3,,,"quinoline, 4-(4-diethylamino-1-methyl)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1980,CCN(CC)CCCC(C)Nc1ccnc2ccccc12,"InChI=1S/C18H27N3/c1-4-21(5-2)14-8-9-15(3)20-18-12-13-19-17-11-7-6-10-16(17)18/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,19,20)",pKaH1,10.2,30,"I=0.1(NaCl), extrapolation from aq. ethanol solutions",O5,Uncertain,I5,,,"quinoline, 4-(4-diethylamino-1-methyl)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1980,CCN(CC)CCCC(C)Nc1ccnc2ccccc12,"InChI=1S/C18H27N3/c1-4-21(5-2)14-8-9-15(3)20-18-12-13-19-17-11-7-6-10-16(17)18/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,19,20)",pKaH2,8.82,30,I=0.1(NaCl),O5,Approximate,I5,,,"quinoline, 4-(4-diethylamino-1-methyl)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, -perrin1981,CCN(CC)CCCC(C)Nc1ccnc2ccc(OC)cc12,"InChI=1S/C19H29N3O/c1-5-22(6-2)13-7-8-15(3)21-19-11-12-20-18-10-9-16(23-4)14-17(18)19/h9-12,14-15H,5-8,13H2,1-4H3,(H,20,21)",pKaH1,10.2,30,"I=0.1(NaCl), extrapolation from aq. ethanol solutions",O5,Uncertain,I5,,,"quinoline, 4-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1981,CCN(CC)CCCC(C)Nc1ccnc2ccc(OC)cc12,"InChI=1S/C19H29N3O/c1-5-22(6-2)13-7-8-15(3)21-19-11-12-20-18-10-9-16(23-4)14-17(18)19/h9-12,14-15H,5-8,13H2,1-4H3,(H,20,21)",pKaH2,8.73,30,I=0.1(NaCl),O5,Approximate,I5,,,"quinoline, 4-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1981,CCN(CC)CCCC(C)Nc1ccnc2ccc(OC)cc12,"InChI=1S/C19H29N3O/c1-5-22(6-2)13-7-8-15(3)21-19-11-12-20-18-10-9-16(23-4)14-17(18)19/h9-12,14-15H,5-8,13H2,1-4H3,(H,20,21)",pKaH2,-7.83,30,In aq. H2SO4 solutions,O6,Uncertain,I6,,,"quinoline, 4-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1982,CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12,"InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3",pKaH1,10.2,30,"I=0.1, ""mixed"" constants",E3bg,Uncertain,I6,,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1982,CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12,"InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3",pKaH2,3.48,30,"I=0.1, ""mixed"" constants",E3bg,Approximate,I6,,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1982,CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12,"InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3",pKaH2,3.49,30,"I=0.1, ""mixed"" constant",O5,Approximate,I6,,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1982,CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12,"InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3",pKaH3,-1.33,30,In aq. H2SO4 solutions,O6,Uncertain,I6,,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1982,CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12,"InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3",pKaH1,10.13,20,"I=0.0002 (K1), 0.009 (K2)",E3b,Approximate,C31,,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1982,CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12,"InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3",pKaH2,3.39,20,"I=0.0002 (K1), 0.009 (K2)",E3b,Approximate,C31,,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1983,CCN(CC)Cc1ccc2cccnc2c1O,"InChI=1S/C14H18N2O/c1-3-16(4-2)10-12-8-7-11-6-5-9-15-13(11)14(12)17/h5-9,17H,3-4,10H2,1-2H3",pKaH2,2.9,not_stated,,O5,Uncertain,P35,,,"quinoline, 7-diethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1983,CCN(CC)Cc1ccc2cccnc2c1O,"InChI=1S/C14H18N2O/c1-3-16(4-2)10-12-8-7-11-6-5-9-15-13(11)14(12)17/h5-9,17H,3-4,10H2,1-2H3",pKaH1,7.2,not_stated,,O5,Uncertain,P35,,,"quinoline, 7-diethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1983,CCN(CC)Cc1ccc2cccnc2c1O,"InChI=1S/C14H18N2O/c1-3-16(4-2)10-12-8-7-11-6-5-9-15-13(11)14(12)17/h5-9,17H,3-4,10H2,1-2H3",pKa1,11.3,not_stated,,O5,Uncertain,P35,,,"quinoline, 7-diethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1984,CCN(CC)CCCNc1ccnc2ccccc12,"InChI=1S/C16H23N3/c1-3-19(4-2)13-7-11-17-16-10-12-18-15-9-6-5-8-14(15)16/h5-6,8-10,12H,3-4,7,11,13H2,1-2H3,(H,17,18)",pKaH1,10,25,"C=0.0004, equation for calculating pKs is only approximate",E3bg,Uncertain,G3,,,"quinoline, 4-(3-diethylamino)propylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1984,CCN(CC)CCCNc1ccnc2ccccc12,"InChI=1S/C16H23N3/c1-3-19(4-2)13-7-11-17-16-10-12-18-15-9-6-5-8-14(15)16/h5-6,8-10,12H,3-4,7,11,13H2,1-2H3,(H,17,18)",pKaH2,8.55,25,"C=0.0004, equation for calculating pKs is only approximate",E3bg,Uncertain,G3,,,"quinoline, 4-(3-diethylamino)propylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1984,CCN(CC)CCCNc1ccnc2ccccc12,"InChI=1S/C16H23N3/c1-3-19(4-2)13-7-11-17-16-10-12-18-15-9-6-5-8-14(15)16/h5-6,8-10,12H,3-4,7,11,13H2,1-2H3,(H,17,18)",pKaH2,8.75,25,I variable,O5,Uncertain,G3,,,"quinoline, 4-(3-diethylamino)propylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1986,Cn1ccc(=N)c2ccccc21,"InChI=1S/C10H10N2/c1-12-7-6-9(11)8-4-2-3-5-10(8)12/h2-7,11H,1H3",pKaH1,12.4,21,"C=0.01, as hydriodide, ""mixed"" constant",E3bg,Uncertain,A67,,,"quinoline, 1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1987,Cn1c(=O)ccc2ccccc21,"InChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3",pKaH1,-0.71,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"quinoline, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1988,Cn1ccc(=O)c2ccccc21,"InChI=1S/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3",pKaH1,2.36,30,"I=0.1, ""mixed"" constant",O5,Approximate,T14,,,"quinoline, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1989,Cn1cccc2c(=O)cccc1-2,"InChI=1S/C10H9NO/c1-11-7-3-4-8-9(11)5-2-6-10(8)12/h2-7H,1H3",pKaH1,6.09,20,C=0.01,E3bg,Approximate,M29,,,"quinoline, 1,5-dihydro-1-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1990,Cn1cccc2ccc(=O)cc1-2,"InChI=1S/C10H9NO/c1-11-6-2-3-8-4-5-9(12)7-10(8)11/h2-7H,1H3",pKaH1,5.53,20,C=0.01,E3bg,Approximate,M29,,,"quinoline, 1,7-dihydro-1-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1991,Cn1c(=S)ccc2ccccc21,"InChI=1S/C10H9NS/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3",pKaH1,-1.6,20,"C=10-5, in aq. H2SO4 solutions",O6,Uncertain,A28,,,"quinoline, 1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin1992,Cn1ccc(=S)c2ccccc21,"InChI=1S/C10H9NS/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3",pKaH1,0.56,20,C=2.5x10-5,O6,Uncertain,A28,,,"quinoline, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin1993,Oc1cc(O)c2ccccc2n1,"InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)",pKaH1,0.76,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,A50,,,"quinoline, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin1993,Oc1cc(O)c2ccccc2n1,"InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)",pKa1,5.9,20,"C=10-4, buffer concn. 0.01M",O5,Approximate,A50,,,"quinoline, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin1994,Cc1cc2ccccc2nc1C,"InChI=1S/C11H11N/c1-8-7-10-5-3-4-6-11(10)12-9(8)2/h3-7H,1-2H3",pKaH1,4.94,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1995,Cc1cc(C)c2ccccc2n1,"InChI=1S/C11H11N/c1-8-7-9(2)12-11-6-4-3-5-10(8)11/h3-7H,1-2H3",pKaH1,5.12,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1996,Cc1ccc2nc(C)ccc2c1,"InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3",pKaH1,6.1,25,pH-dependence of distribution between water and org. solvent,,Uncertain,G33,,,"quinoline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1996,Cc1ccc2nc(C)ccc2c1,"InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3",pKaH1,5.46,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1997,Cc1ccc2ccc(C)nc2c1,"InChI=1S/C11H11N/c1-8-3-5-10-6-4-9(2)12-11(10)7-8/h3-7H,1-2H3",pKaH1,5.02,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1998,Cc1ccc2cccc(C)c2n1,"InChI=1S/C11H11N/c1-8-4-3-5-10-7-6-9(2)12-11(8)10/h3-7H,1-2H3",pKaH1,4.11,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 2,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin1999,CN(C)Cc1ccc2cccnc2c1O,"InChI=1S/C12H14N2O/c1-14(2)8-10-6-5-9-4-3-7-13-11(9)12(10)15/h3-7,15H,8H2,1-2H3",pKaH2,2.4,not_stated,,O5,Uncertain,P35,,,"quinoline, 7-dimethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1999,CN(C)Cc1ccc2cccnc2c1O,"InChI=1S/C12H14N2O/c1-14(2)8-10-6-5-9-4-3-7-13-11(9)12(10)15/h3-7,15H,8H2,1-2H3",pKaH1,7.8,not_stated,,O5,Uncertain,P35,,,"quinoline, 7-dimethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin1999,CN(C)Cc1ccc2cccnc2c1O,"InChI=1S/C12H14N2O/c1-14(2)8-10-6-5-9-4-3-7-13-11(9)12(10)15/h3-7,15H,8H2,1-2H3",pKa1,11,not_stated,,O5,Uncertain,P35,,,"quinoline, 7-dimethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2000,Fc1cnc2ccccc2c1,InChI=1S/C9H6FN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,pKaH1,2.64,25,Corrected from results in 10% ethanol,O5,Uncertain,M46,,,"quinoline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin2000,Fc1cnc2ccccc2c1,InChI=1S/C9H6FN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,pKaH1,2.75,25,"From hydrolysis of hydrochloride, corrected from results in 10% ethanol",E3ag,Uncertain,M46,,,"quinoline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2001,Fc1cccc2ncccc12,InChI=1S/C9H6FN/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,pKaH1,3.95,25,Corrected from results in 10% ethanol,O5,Uncertain,M46,,,"quinoline, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin2001,Fc1cccc2ncccc12,InChI=1S/C9H6FN/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,pKaH1,3.96,25,"From hydrolysis of hydrochloride, corrected from results in 10% ethanol",E3ag,Uncertain,M46,,,"quinoline, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2002,Fc1ccc2ncccc2c1,InChI=1S/C9H6FN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,pKaH1,4.31,25,Corrected from results in 10% ethanol,O5,Uncertain,M46,,,"quinoline, 6-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin2002,Fc1ccc2ncccc2c1,InChI=1S/C9H6FN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,pKaH1,4.25,25,"From hydrolysis of hydrochloride, corrected from results in 10% ethanol",E3ag,Uncertain,M46,,,"quinoline, 6-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2003,Fc1ccc2cccnc2c1,InChI=1S/C9H6FN/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H,pKaH1,4.31,25,Corrected from results in 10% ethanol,O5,Uncertain,M46,,,"quinoline, 7-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin2004,Fc1cccc2cccnc12,InChI=1S/C9H6FN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,pKaH1,3.34,25,Corrected from results in 10% ethanol,O5,Uncertain,M46,,,"quinoline, 8-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin2004,Fc1cccc2cccnc12,InChI=1S/C9H6FN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,pKaH1,3.41,25,"From hydrolysis of hydrochloride, corrected from results in 10% ethanol",E3ag,Uncertain,M46,,,"quinoline, 8-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2005,Oc1ccc2ccccc2n1,"InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)",pKaH1,-0.31,20,C=5x10-4 in aq. H2SO4 solutions,O6,Approximate,A50,,,"quinoline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2005,Oc1ccc2ccccc2n1,"InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)",pKa1,11.76,20,C=0.005,E3bg,Approximate,A50,,,"quinoline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2006,Oc1cnc2ccccc2c1,"InChI=1S/C9H7NO/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H",pKaH1,4.28,20,C=0.005,E3bg,Approximate,A50,,,"quinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2006,Oc1cnc2ccccc2c1,"InChI=1S/C9H7NO/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H",pKa1,8.08,20,C=0.005,E3bg,Approximate,A50,,,"quinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2006,Oc1cnc2ccccc2c1,"InChI=1S/C9H7NO/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H",pKaH1,4.18,25,In acetate buffers,O5,Approximate,B144,,,"quinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2006,Oc1cnc2ccccc2c1,"InChI=1S/C9H7NO/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H",pKa1,8.09,20,C=0.002,E3bg,Approximate,A57,,,"quinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2007,Oc1ccnc2ccccc12,"InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)",pKaH1,2.23,20,"C=0.02 (pK1), 0.01 (pK2)",E3bg,Approximate,A50,,,"quinoline, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2007,Oc1ccnc2ccccc12,"InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)",pKa1,11.28,20,"C=0.02 (pK1), 0.01 (pK2)",E3bg,Approximate,A50,,,"quinoline, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,A,, -perrin2007,Oc1ccnc2ccccc12,"InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)",pKaH1,2.21,20,C=0.1,E3bg,Approximate,A31,,,"quinoline, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2007,Oc1ccnc2ccccc12,"InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)",pKaH1,2.34,20,"C=0.1, ""mixed"" constants",O5,Approximate,T14,,,"quinoline, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2007,Oc1ccnc2ccccc12,"InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)",pKa1,11.06,20,"C=0.1, ""mixed"" constants",O5,Approximate,T14,,,"quinoline, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,A,, -perrin2008,Oc1cccc2ncccc12,"InChI=1S/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H",pKaH1,5.18,20,C=0.0025,E3bg,Approximate,A50,,,"quinoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2008,Oc1cccc2ncccc12,"InChI=1S/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H",pKa1,8.56,20,C=0.0025,E3bg,Approximate,A50,,,"quinoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2009,Oc1ccc2ncccc2c1,"InChI=1S/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H",pKaH1,5.15,20,C=0.005,E3bg,Approximate,A50,,,"quinoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2009,Oc1ccc2ncccc2c1,"InChI=1S/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H",pKa1,8.9,20,C=0.005,E3bg,Approximate,A50,,,"quinoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2010,Oc1ccc2cccnc2c1,"InChI=1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H",pKaH1,5.46,20,C=0.0025,E3bg,Approximate,A50,,,"quinoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2010,Oc1ccc2cccnc2c1,"InChI=1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H",pKa1,8.87,20,C=0.0025,E3bg,Approximate,A50,,,"quinoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,5.017,20,(c) I=0.009 to 1.3,"E3c, E3bg, R4",Reliable,N11,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.812,25,I=0.009 to 1.3,"E3c, E3bg, R4",Reliable,N11,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,4.91,25,"(c), I=0.002 to 4.0","O5, R4",Reliable,N11,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.814,25,"(c), I=0.002 to 4.0","O5, R4",Reliable,N11,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,5.11,20,C=0.004,E3bg,Approximate,A40,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.91,20,C=0.004,E3bg,Approximate,A40,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,5.09,20,I=0.02,E3bg,Approximate,L1,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.82,20,I=0.02,E3bg,Approximate,L1,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKb1,9.09,not_stated,I=0.02,O5,Uncertain,P36,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, -perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.71,not_stated,I=0.02,O5,Uncertain,P36,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,4.88,20,I=0.1,O5,Uncertain,I4,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,20+3, -perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.89,20,I=0.1,O5,Uncertain,I4,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,20+3, -perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,5.13,20,I=0.1,Solubility,Uncertain,I4,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.82,20,I=0.1,Solubility,Uncertain,I4,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,4.5,18,Insufficient details,O,Uncertain,K49,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.7,18,Insufficient details,O,Uncertain,K49,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2012,Cc1cc2cccc(O)c2nc1C,"InChI=1S/C11H11NO/c1-7-6-9-4-3-5-10(13)11(9)12-8(7)2/h3-6,13H,1-2H3",pKaH1,5.87,25,"I=0.1, ""mixed"" constants",O5,Uncertain,P34,,,"quinoline, 8-hydroxy-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3, -perrin2012,Cc1cc2cccc(O)c2nc1C,"InChI=1S/C11H11NO/c1-7-6-9-4-3-5-10(13)11(9)12-8(7)2/h3-6,13H,1-2H3",pKa1,10.2,25,"I=0.1, ""mixed"" constants",O5,Uncertain,P34,,,"quinoline, 8-hydroxy-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25+3, -perrin2013,Cc1cc(C)c2cccc(O)c2n1,"InChI=1S/C11H11NO/c1-7-6-8(2)12-11-9(7)4-3-5-10(11)13/h3-6,13H,1-2H3",pKb,7.8,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin2013,Cc1cc(C)c2cccc(O)c2n1,"InChI=1S/C11H11NO/c1-7-6-8(2)12-11-9(7)4-3-5-10(11)13/h3-6,13H,1-2H3",pKaH2,10.6,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2014,Cc1cnc2c(O)cccc2c1C,"InChI=1S/C11H11NO/c1-7-6-12-11-9(8(7)2)4-3-5-10(11)13/h3-6,13H,1-2H3",pKb,8.2,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin2014,Cc1cnc2c(O)cccc2c1C,"InChI=1S/C11H11NO/c1-7-6-12-11-9(8(7)2)4-3-5-10(11)13/h3-6,13H,1-2H3",pKaH2,10.05,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa1,2.514,25,I=0.009 to 1.2,"E3bg, R4",Approximate,N10,,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa2,7.417,25,I=0.009 to 1.2,"E3bg, R4",Approximate,N10,,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa1,2.61,,I=0.009 to 1.2,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa2,7.768,,I=0.009 to 1.2,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa1,2.42,50,I=0.009 to 1.2,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa2,7.267,50,I=0.009 to 1.2,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKb(conjugate),11.55,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa2,7.15,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2017,Cc1ccc2cccc(O)c2n1,"InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3",pKb1,8.45,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin2017,Cc1ccc2cccc(O)c2n1,"InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3",pKa1,10.31,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2017,Cc1ccc2cccc(O)c2n1,"InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3",pKaH1,5.608,25,,E,,N7,,,"quinoline, 8-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2017,Cc1ccc2cccc(O)c2n1,"InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3",pKa1,10.161,25,,E,,N7,,,"quinoline, 8-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2018,Cc1cnc2c(O)cccc2c1,"InChI=1S/C10H9NO/c1-7-5-8-3-2-4-9(12)10(8)11-6-7/h2-6,12H,1H3",pKaH1,4.94,25,"I=0.1, ""mixed"" constant",O5,Uncertain,P34,,,"quinoline, 8-hydroxyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3, -perrin2018,Cc1cnc2c(O)cccc2c1,"InChI=1S/C10H9NO/c1-7-5-8-3-2-4-9(12)10(8)11-6-7/h2-6,12H,1H3",pKa1,9.75,25,"I=0.1, ""mixed"" constant",O5,Uncertain,P34,,,"quinoline, 8-hydroxyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25+3, -perrin2019,Cc1ccnc2c(O)cccc12,"InChI=1S/C10H9NO/c1-7-5-6-11-10-8(7)3-2-4-9(10)12/h2-6,12H,1H3",pKb,8.44,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin2019,Cc1ccnc2c(O)cccc12,"InChI=1S/C10H9NO/c1-7-5-6-11-10-8(7)3-2-4-9(10)12/h2-6,12H,1H3",pKaH2,9.99,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2022,Cc1cc(O)c2ncccc2c1S(=O)(=O)O,"InChI=1S/C10H9NO4S/c1-6-5-8(12)9-7(3-2-4-11-9)10(6)16(13,14)15/h2-5,12H,1H3,(H,13,14,15)",pKb,9.8,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 8-hydroxy-6-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin2022,Cc1cc(O)c2ncccc2c1S(=O)(=O)O,"InChI=1S/C10H9NO4S/c1-6-5-8(12)9-7(3-2-4-11-9)10(6)16(13,14)15/h2-5,12H,1H3,(H,13,14,15)",pKaH2,8.7,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 8-hydroxy-6-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2023,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,"InChI=1S/C15H10N4O6S/c20-15-12(18-17-9-3-5-10(6-4-9)19(21)22)8-13(26(23,24)25)11-2-1-7-16-14(11)15/h1-8,20H,(H,23,24,25)",pKaH1,3.41,0,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2023,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,"InChI=1S/C15H10N4O6S/c20-15-12(18-17-9-3-5-10(6-4-9)19(21)22)8-13(26(23,24)25)11-2-1-7-16-14(11)15/h1-8,20H,(H,23,24,25)",pKa1,7.82,0,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2023,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,"InChI=1S/C15H10N4O6S/c20-15-12(18-17-9-3-5-10(6-4-9)19(21)22)8-13(26(23,24)25)11-2-1-7-16-14(11)15/h1-8,20H,(H,23,24,25)",pKaH1,3.14,25,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2023,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,"InChI=1S/C15H10N4O6S/c20-15-12(18-17-9-3-5-10(6-4-9)19(21)22)8-13(26(23,24)25)11-2-1-7-16-14(11)15/h1-8,20H,(H,23,24,25)",pKa1,7.494,25,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2023,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,"InChI=1S/C15H10N4O6S/c20-15-12(18-17-9-3-5-10(6-4-9)19(21)22)8-13(26(23,24)25)11-2-1-7-16-14(11)15/h1-8,20H,(H,23,24,25)",pKaH1,2.98,50,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2023,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,"InChI=1S/C15H10N4O6S/c20-15-12(18-17-9-3-5-10(6-4-9)19(21)22)8-13(26(23,24)25)11-2-1-7-16-14(11)15/h1-8,20H,(H,23,24,25)",pKa1,7.254,50,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2024,O=Nc1ccc(O)c2ncccc12,"InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H",pKaH1,2.4,14,"I=0.1, solution was 2% in ethanol",O5,Uncertain,I12,,,"quinoline, 8-hydroxy-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,14+3,I=0.1 -perrin2024,O=Nc1ccc(O)c2ncccc12,"InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H",pKa1,7.75,14,"I=0.1, solution was 2% in ethanol",O5,Uncertain,I12,,,"quinoline, 8-hydroxy-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,14+3,I=0.1 -perrin2025,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,"InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)",pKaH1,1.95,25,,"E, g",,N13,,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2025,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,"InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)",pKa1,5.75,25,,"E, g",,N13,,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2025,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,"InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)",pKaH1,1.93,0,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2025,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,"InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)",pKa1,5.919,0,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2025,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,"InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)",pKaH1,1.94,50,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2025,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,"InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)",pKa1,5.605,50,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2026,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,"InChI=1S/C15H11N3O4S/c19-15-12(18-17-10-5-2-1-3-6-10)9-13(23(20,21)22)11-7-4-8-16-14(11)15/h1-9,19H,(H,20,21,22)",pKaH1,3.65,0,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2026,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,"InChI=1S/C15H11N3O4S/c19-15-12(18-17-10-5-2-1-3-6-10)9-13(23(20,21)22)11-7-4-8-16-14(11)15/h1-9,19H,(H,20,21,22)",pKa1,8.18,0,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2026,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,"InChI=1S/C15H11N3O4S/c19-15-12(18-17-10-5-2-1-3-6-10)9-13(23(20,21)22)11-7-4-8-16-14(11)15/h1-9,19H,(H,20,21,22)",pKaH1,3.41,25,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2026,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,"InChI=1S/C15H11N3O4S/c19-15-12(18-17-10-5-2-1-3-6-10)9-13(23(20,21)22)11-7-4-8-16-14(11)15/h1-9,19H,(H,20,21,22)",pKa1,7.845,25,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2026,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,"InChI=1S/C15H11N3O4S/c19-15-12(18-17-10-5-2-1-3-6-10)9-13(23(20,21)22)11-7-4-8-16-14(11)15/h1-9,19H,(H,20,21,22)",pKaH1,3.27,50,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2026,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,"InChI=1S/C15H11N3O4S/c19-15-12(18-17-10-5-2-1-3-6-10)9-13(23(20,21)22)11-7-4-8-16-14(11)15/h1-9,19H,(H,20,21,22)",pKa1,7.61,50,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2027,Oc1c(CN2CCCCC2)ccc2cccnc12,"InChI=1S/C15H18N2O/c18-15-13(11-17-9-2-1-3-10-17)7-6-12-5-4-8-16-14(12)15/h4-8,18H,1-3,9-11H2",pKaH1,1.7,not_stated,,O5,Uncertain,P35,,,"quinoline, 8-hydroxy-7-(1-piperidyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2027,Oc1c(CN2CCCCC2)ccc2cccnc12,"InChI=1S/C15H18N2O/c18-15-13(11-17-9-2-1-3-10-17)7-6-12-5-4-8-16-14(12)15/h4-8,18H,1-3,9-11H2",pKa1,6.6,not_stated,,O5,Uncertain,P35,,,"quinoline, 8-hydroxy-7-(1-piperidyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2027,Oc1c(CN2CCCCC2)ccc2cccnc12,"InChI=1S/C15H18N2O/c18-15-13(11-17-9-2-1-3-10-17)7-6-12-5-4-8-16-14(12)15/h4-8,18H,1-3,9-11H2",pKaH2,10.9,not_stated,,O5,Uncertain,P35,,,"quinoline, 8-hydroxy-7-(1-piperidyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2028,COc1ccc2nccc(CC3CCCCN3O)c2c1,"InChI=1S/C16H20N2O2/c1-20-14-5-6-16-15(11-14)12(7-8-17-16)10-13-4-2-3-9-18(13)19/h5-8,11,13,19H,2-4,9-10H2,1H3",pKaH1,9.3,30,"I=0.1, ""mixed"" constants",E3bg,Uncertain,I6,,,"quinoline, 4-(hydroxy-2-piperidyl)methyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2028,COc1ccc2nccc(CC3CCCCN3O)c2c1,"InChI=1S/C16H20N2O2/c1-20-14-5-6-16-15(11-14)12(7-8-17-16)10-13-4-2-3-9-18(13)19/h5-8,11,13,19H,2-4,9-10H2,1H3",pKaH2,4.36,30,"I=0.1, ""mixed"" constants",E3bg,Approximate,I6,,,"quinoline, 4-(hydroxy-2-piperidyl)methyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2028,COc1ccc2nccc(CC3CCCCN3O)c2c1,"InChI=1S/C16H20N2O2/c1-20-14-5-6-16-15(11-14)12(7-8-17-16)10-13-4-2-3-9-18(13)19/h5-8,11,13,19H,2-4,9-10H2,1H3",pKaH2,4.34,30,"I=0.1, ""mixed"" constants",O5,Approximate,I6,,,"quinoline, 4-(hydroxy-2-piperidyl)methyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2029,CCCc1ccc(O)c2ncccc12,"InChI=1S/C12H13NO/c1-2-4-9-6-7-11(14)12-10(9)5-3-8-13-12/h3,5-8,14H,2,4H2,1H3",pKaH1,5,20,Estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 8-hydroxy-5-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,ethanol -perrin2029,CCCc1ccc(O)c2ncccc12,"InChI=1S/C12H13NO/c1-2-4-9-6-7-11(14)12-10(9)5-3-8-13-12/h3,5-8,14H,2,4H2,1H3",pKa1,9.7,20,Estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 8-hydroxy-5-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,ethanol -perrin2031,Oc1ccc(C(F)(F)F)c2cccnc12,"InChI=1S/C10H6F3NO/c11-10(12,13)7-3-4-8(15)9-6(7)2-1-5-14-9/h1-5,15H",pKaH1,1.8,25,"Corrected from results in 50% ethanol, pK2 could not be measured because of decomposition",E3bg,Uncertain,B43,,,"quinoline, 8-hydroxy-5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol -perrin2032,Oc1cc(C(F)(F)F)cc2cccnc12,"InChI=1S/C10H6F3NO/c11-10(12,13)7-4-6-2-1-3-14-9(6)8(15)5-7/h1-5,15H",pKaH1,2.6,25,Corrected from results in 50% ethanol,E3bg,Uncertain,B43,,,"quinoline, 8-hydroxy-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol -perrin2032,Oc1cc(C(F)(F)F)cc2cccnc12,"InChI=1S/C10H6F3NO/c11-10(12,13)7-4-6-2-1-3-14-9(6)8(15)5-7/h1-5,15H",pKa1,10.1,25,I=0.05,E3bg,Uncertain,B43,,,"quinoline, 8-hydroxy-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2033,Oc1c(C(F)(F)F)ccc2cccnc12,"InChI=1S/C10H6F3NO/c11-10(12,13)7-4-3-6-2-1-5-14-8(6)9(7)15/h1-5,15H",pKaH1,2.4,25,Corrected from results in 50% ethanol,E3bg,Uncertain,B43,," For pKs of some 5-substituted 8-hydroxyquinolines in 50 and 75% dioxan, see ref. T11","quinoline, 8-hydroxy-7-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol -perrin2033,Oc1c(C(F)(F)F)ccc2cccnc12,"InChI=1S/C10H6F3NO/c11-10(12,13)7-4-3-6-2-1-5-14-8(6)9(7)15/h1-5,15H",pKa1,9.08,25,I=0.05,E3bg,Uncertain,B43,," For pKs of some 5-substituted 8-hydroxyquinolines in 50 and 75% dioxan, see ref. T11","quinoline, 8-hydroxy-7-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2034,COc1cc(NC(C)CCCNC(C)C)c2ncccc2c1,"InChI=1S/C18H27N3O/c1-13(2)19-9-5-7-14(3)21-17-12-16(22-4)11-15-8-6-10-20-18(15)17/h6,8,10-14,19,21H,5,7,9H2,1-4H3",pKaH1,8.29,70.1,"I=1.91(K2SO4), ""mixed"" constant",E3bg,Uncertain,E20,,,"quinoline, 8-(4-isopropylamino-1-methyl)butylamino-6-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2035,COc1cc(NCCCCC(C)NC(C)C)c2ncccc2c1,"InChI=1S/C19H29N3O/c1-14(2)22-15(3)8-5-6-10-20-18-13-17(23-4)12-16-9-7-11-21-19(16)18/h7,9,11-15,20,22H,5-6,8,10H2,1-4H3",pKaH1,8.13,70.1,"I=1.91(K2SO4), ""mixed"" constant",E3bg,Uncertain,E20,,,"quinoline, 8-(5-isopropylamino-5-methylpentylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2036,COc1cc(NCCCCCNC(C)C)c2ncccc2c1,"InChI=1S/C18H27N3O/c1-14(2)19-9-5-4-6-10-20-17-13-16(22-3)12-15-8-7-11-21-18(15)17/h7-8,11-14,19-20H,4-6,9-10H2,1-3H3",pKaH1,8.22,70.1,"I=1.91(K2SO4), ""mixed"" constant",E3bg,Uncertain,E20,,,"quinoline, 8-(5-isopropylamino)pentylamino-6-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2037,Sc1ccc2ccccc2n1,"InChI=1S/C9H7NS/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)",pKaH1,-1.44,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A28,,,"quinoline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2037,Sc1ccc2ccccc2n1,"InChI=1S/C9H7NS/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)",pKa1,10.25,20,C=10-4,O5,Approximate,A28,,,"quinoline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2038,Sc1cnc2ccccc2c1,"InChI=1S/C9H7NS/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H",pKaH1,2.29,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2038,Sc1cnc2ccccc2c1,"InChI=1S/C9H7NS/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H",pKa1,6.17,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2039,Sc1ccnc2ccccc12,"InChI=1S/C9H7NS/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)",pKaH1,0.77,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Approximate,A28,,,"quinoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2039,Sc1ccnc2ccccc12,"InChI=1S/C9H7NS/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)",pKa1,8.87,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2040,Sc1cccc2ncccc12,"InChI=1S/C9H7NS/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H",pKaH1,3.27,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 5-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2040,Sc1cccc2ncccc12,"InChI=1S/C9H7NS/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H",pKa1,6.52,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 5-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2041,Sc1ccc2ncccc2c1,"InChI=1S/C9H7NS/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H",pKaH1,3.91,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2041,Sc1ccc2ncccc2c1,"InChI=1S/C9H7NS/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H",pKa1,6.5,20,C=2.5x10-5,O5,Uncertain,A28,,,"quinoline, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2042,Sc1cccc2cccnc12,"InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,2.01,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2042,Sc1cccc2cccnc12,"InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,8.33,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2043,CN1CC(S)=Cc2ccccc21,"InChI=1S/C10H11NS/c1-11-7-9(12)6-8-4-2-3-5-10(8)11/h2-6,12H,7H2,1H3",pKaH1,2.36,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 3-mercapto-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2044,CN1CC=Cc2c(S)cccc21,"InChI=1S/C10H11NS/c1-11-7-3-4-8-9(11)5-2-6-10(8)12/h2-6,12H,7H2,1H3",pKaH1,3.18,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 5-mercapto-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2045,CN1CC=Cc2cc(S)ccc21,"InChI=1S/C10H11NS/c1-11-6-2-3-8-7-9(12)4-5-10(8)11/h2-5,7,12H,6H2,1H3",pKaH1,4.08,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 6-mercapto-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2046,COc1ccc2ccccc2n1,"InChI=1S/C10H9NO/c1-12-10-7-6-8-4-2-3-5-9(8)11-10/h2-7H,1H3",pKaH1,3.16,20,C=0.001,E3bg,Approximate,A50,,,"quinoline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2047,COc1ccnc2ccccc12,"InChI=1S/C10H9NO/c1-12-10-6-7-11-9-5-3-2-4-8(9)10/h2-7H,1H3",pKaH1,6.45,30,"I=0.1, ""mixed"" constant",O5,Approximate,T14,,,"quinoline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2048,COc1ccc2ncccc2c1,"InChI=1S/C10H9NO/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3",pKaH1,5.03,20,C=0.01,E3bg,Approximate,M29,,,"quinoline, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2049,COc1cccc2cccnc12,"InChI=1S/C10H9NO/c1-12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3",pKb,8.99,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, -perrin2050,COc1cccc2ccc(C)nc12,"InChI=1S/C11H11NO/c1-8-6-7-9-4-3-5-10(13-2)11(9)12-8/h3-7H,1-2H3",pKb,8.3,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,B,, -perrin2051,COC(=O)c1ccc2ccccc2n1,"InChI=1S/C11H9NO2/c1-14-11(13)10-7-6-8-4-2-3-5-9(8)12-10/h2-7H,1H3",pKaH1,1.748,25,,E3bg,Reliable,L65,,,"quinoline, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2051,COC(=O)c1ccc2ccccc2n1,"InChI=1S/C11H9NO2/c1-14-11(13)10-7-6-8-4-2-3-5-9(8)12-10/h2-7H,1H3",pKaH1,1.761,25,,O5,Reliable,L65,,,"quinoline, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2052,COC(=O)c1ccc2ncccc2c1,"InChI=1S/C11H9NO2/c1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10/h2-7H,1H3",pKaH1,3.8,25,,O5,Approximate,L65,,,"quinoline, 6-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2053,Cc1ccc2ccccc2n1,"InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3",pKaH1,5.71,22,"C=0.005, I=0.005",E3dg,Approximate,P57,, Other measurement: G33,"quinoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2, -perrin2053,Cc1ccc2ccccc2n1,"InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3",pKaH1,5.83,20,Acetate buffers,O5,Approximate,R15,, Other measurement: G33,"quinoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2053,Cc1ccc2ccccc2n1,"InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3",pKaH1,5.65,25,Insufficient details,E3b,Uncertain,P9,, Other measurement: G33,"quinoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2053,Cc1ccc2ccccc2n1,"InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3",pKaH1,5.42,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,, Other measurement: G33,"quinoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2053,Cc1ccc2ccccc2n1,"InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3",pKaH1,5.69,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,, Other measurement: G33,"quinoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin2054,Cc1cnc2ccccc2c1,"InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3",pKaH1,5.17,20,Acetate buffers,O5,Approximate,R15,,,"quinoline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2054,Cc1cnc2ccccc2c1,"InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3",pKaH1,5.14,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2054,Cc1cnc2ccccc2c1,"InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3",pKaH1,4.54,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin2055,Cc1ccnc2ccccc12,"InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3",pKaH1,5.67,20,Acetate buffers,O5,Approximate,R15,, Other measurement: G33,"quinoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2055,Cc1ccnc2ccccc12,"InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3",pKaH1,5.2,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,, Other measurement: G33,"quinoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2055,Cc1ccnc2ccccc12,"InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3",pKaH1,5.59,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,, Other measurement: G33,"quinoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin2056,Cc1cccc2ncccc12,"InChI=1S/C10H9N/c1-8-4-2-6-10-9(8)5-3-7-11-10/h2-7H,1H3",pKaH1,5.2,20,Acetate buffers,O5,Approximate,R15,,,"quinoline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2056,Cc1cccc2ncccc12,"InChI=1S/C10H9N/c1-8-4-2-6-10-9(8)5-3-7-11-10/h2-7H,1H3",pKaH1,4.62,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2057,Cc1ccc2ncccc2c1,"InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3",pKaH1,5.22,20,Acetate buffers,O5,Approximate,R15,, Other measurement: G33,"quinoline, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2057,Cc1ccc2ncccc2c1,"InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3",pKaH1,4.92,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,, Other measurement: G33,"quinoline, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2057,Cc1ccc2ncccc2c1,"InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3",pKaH1,5.15,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,, Other measurement: G33,"quinoline, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin2058,Cc1ccc2cccnc2c1,"InChI=1S/C10H9N/c1-8-4-5-9-3-2-6-11-10(9)7-8/h2-7H,1H3",pKaH1,5.34,20,Acetate buffers,O5,Approximate,R15,,,"quinoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2058,Cc1ccc2cccnc2c1,"InChI=1S/C10H9N/c1-8-4-5-9-3-2-6-11-10(9)7-8/h2-7H,1H3",pKaH1,5.08,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2058,Cc1ccc2cccnc2c1,"InChI=1S/C10H9N/c1-8-4-5-9-3-2-6-11-10(9)7-8/h2-7H,1H3",pKaH1,5.29,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin2058,Cc1ccc2cccnc2c1,"InChI=1S/C10H9N/c1-8-4-5-9-3-2-6-11-10(9)7-8/h2-7H,1H3",pKaH1,8.72,not_stated,Corrected from results in 10% ethanol,"E, quinh.",Uncertain,P45,,,"quinoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin2059,Cc1cccc2cccnc12,"InChI=1S/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3",pKaH1,5.05,20,Acetate buffers,O5,Approximate,R15,, Other measurement: G33,"quinoline, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2059,Cc1cccc2cccnc12,"InChI=1S/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3",pKaH1,4.6,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,, Other measurement: G33,"quinoline, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2059,Cc1cccc2cccnc12,"InChI=1S/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3",pKaH1,4.91,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,, Other measurement: G33,"quinoline, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol -perrin2060,CSc1ccc2ccccc2n1,"InChI=1S/C10H9NS/c1-12-10-7-6-8-4-2-3-5-9(8)11-10/h2-7H,1H3",pKaH1,3.67,20,C=5x10-5,O5,Approximate,A28,,,"quinoline, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2061,CSc1cnc2ccccc2c1,"InChI=1S/C10H9NS/c1-12-9-6-8-4-2-3-5-10(8)11-7-9/h2-7H,1H3",pKaH1,3.84,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2062,CSc1ccnc2ccccc12,"InChI=1S/C10H9NS/c1-12-10-6-7-11-9-5-3-2-4-8(9)10/h2-7H,1H3",pKaH1,5.85,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2063,CSc1cccc2ncccc12,"InChI=1S/C10H9NS/c1-12-10-6-2-5-9-8(10)4-3-7-11-9/h2-7H,1H3",pKaH1,4.46,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 5-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2064,CSc1ccc2ncccc2c1,"InChI=1S/C10H9NS/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3",pKaH1,4.71,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2065,CSc1cccc2cccnc12,"InChI=1S/C10H9NS/c1-12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3",pKaH1,3.46,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2066,O=[N+]([O-])c1cnc2ccccc2c1,InChI=1S/C9H6N2O2/c12-11(13)8-5-7-3-1-2-4-9(7)10-6-8/h1-6H,pKaH1,1.03,25,In aq. H2SO4 solutions,O6,Approximate,B144,,,"quinoline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin2067,O=[N+]([O-])c1cccc2ncccc12,InChI=1S/C9H6N2O2/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8/h1-6H,pKaH1,2.69,20,C=4x10-5,O5,Approximate,A72,,,"quinoline, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2068,O=[N+]([O-])c1ccc2ncccc2c1,InChI=1S/C9H6N2O2/c12-11(13)8-3-4-9-7(6-8)2-1-5-10-9/h1-6H,pKaH1,2.72,20,C=4x10-5,O5,Approximate,A72,,,"quinoline, 6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2069,O=[N+]([O-])c1ccc2cccnc2c1,InChI=1S/C9H6N2O2/c12-11(13)8-4-3-7-2-1-5-10-9(7)6-8/h1-6H,pKaH1,2.4,20,C=8x10-5,O5,Approximate,A72,,,"quinoline, 7-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2070,O=[N+]([O-])c1cccc2cccnc12,InChI=1S/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,pKaH1,2.55,20,C=1.5x10-4,O5,Approximate,A72,,,"quinoline, 8-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2071,c1ccc2c(c1)CCCN2,"InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2",pKaH1,5.03,not_stated,"C=0.002, as hydrochloride",E,Uncertain,K3,,,"quinoline, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2072,Oc1cccc2c1NCCC2,"InChI=1S/C9H11NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2",pKaH1,5.5,20,Estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 1,2,3,4-tetrahydro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,ethanol -perrin2072,Oc1cccc2c1NCCC2,"InChI=1S/C9H11NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2",pKa1,9.4,20,Estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 1,2,3,4-tetrahydro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,ethanol -perrin2073,FC(F)(F)c1cccc2ncccc12,"InChI=1S/C10H6F3N/c11-10(12,13)8-4-1-5-9-7(8)3-2-6-14-9/h1-6H",pKb,10.9,,No details,"E, quinh.",Uncertain,P45,,,"quinoline, 5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin2074,FC(F)(F)c1ccc2cccnc2c1,"InChI=1S/C10H6F3N/c11-10(12,13)8-4-3-7-2-1-5-14-9(7)6-8/h1-6H",pKb,10.84,,No details,"E, quinh.",Uncertain,P45,,,"quinoline, 7-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin2075,Cc1cc2cccc(C)c2nc1C,"InChI=1S/C12H13N/c1-8-5-4-6-11-7-9(2)10(3)13-12(8)11/h4-7H,1-3H3",pKaH1,4.42,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 2,3,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2076,Cc1cc(C)c2cccc(C)c2n1,"InChI=1S/C12H13N/c1-8-5-4-6-11-9(2)7-10(3)13-12(8)11/h4-7H,1-3H3",pKaH1,4.48,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 2,4,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2079,CN1CC(=O)Cc2ccccc21,"InChI=1S/C10H11NO/c1-11-7-9(12)6-8-4-2-3-5-10(8)11/h2-5H,6-7H2,1H3",pKaH1,5.39,20,C=0.01,E3bg,Approximate,M29,,,1-Methyl-3-quinolone,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2082,ON=Cc1ccnc2ccccc12,"InChI=1S/C10H8N2O/c13-12-7-8-5-6-11-10-4-2-1-3-9(8)10/h1-7,13H",pKaH1,4.52,20,"C=10-4, 0.01M acetate and borate buffers",O5,Approximate,M31,,,Quinoline-4-aldoxime,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2082,ON=Cc1ccnc2ccccc12,"InChI=1S/C10H8N2O/c13-12-7-8-5-6-11-10-4-2-1-3-9(8)10/h1-7,13H",pKa1,10.46,20,"C=10-4, 0.01M acetate and borate buffers",O5,Approximate,M31,,,Quinoline-4-aldoxime,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2084,[O-][n+]1cccc2ccccc21,InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,pKaH1,0.7,,,O,,K63,,,Quinoline 1-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2085,Nc1cc[n+]([O-])c2ccccc12,"InChI=1S/C9H8N2O/c10-8-5-6-11(12)9-4-2-1-3-7(8)9/h1-6H,10H2",pKaH2,-6.55,,In aq. H2SO4 solutions,O,,H50,,,"Quinoline 1-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2086,[O-][n+]1c(O)ccc2ccccc21,"InChI=1S/C9H7NO2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11H",pKaH1,<1,20,,E3bg,Uncertain,A52,,,"Quinoline 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2086,[O-][n+]1c(O)ccc2ccccc21,"InChI=1S/C9H7NO2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11H",pKa1,6.89,20,,E3bg,Approximate,A52,,,"Quinoline 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2087,C1CN2CCC1CC2,"InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2",pKaH1,11.49,0,"I not given, ""mixed"" constant",E3dg,Uncertain,P10,,,Quinuclidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2087,C1CN2CCC1CC2,"InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2",pKaH1,10.65,22,No details,,Uncertain,W20,,,Quinuclidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2087,C1CN2CCC1CC2,"InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2",pKaH1,10.95,25,No details,,Uncertain,G58,,,Quinuclidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2088,NC(=O)C1CN2CCC1CC2,"InChI=1S/C8H14N2O/c9-8(11)7-5-10-3-1-6(7)2-4-10/h6-7H,1-5H2,(H2,9,11)",pKaH1,9.67,25,No details,,Uncertain,G58,,,"quinuclidine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2089,N#CC1CN2CCC1CC2,"InChI=1S/C8H12N2/c9-5-8-6-10-3-1-7(8)2-4-10/h7-8H,1-4,6H2",pKaH1,7.81,25,No details,,Uncertain,G58,,,"quinuclidine, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2090,CN(C)c1ccc(C2CN3CCC2CC3)cc1,"InChI=1S/C15H22N2/c1-16(2)14-5-3-12(4-6-14)15-11-17-9-7-13(15)8-10-17/h3-6,13,15H,7-11H2,1-2H3",pKaH1,10.29,25,No details,,Uncertain,G58,,,"quinuclidine, 3-(4-dimethylaminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2091,COC(=O)C1CN2CCC1CC2,"InChI=1S/C9H15NO2/c1-12-9(11)8-6-10-4-2-7(8)3-5-10/h7-8H,2-6H2,1H3",pKaH1,9.4,25,No details,,Uncertain,G58,,,"quinuclidine, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2092,c1ccc(C2CN3CCC2CC3)cc1,"InChI=1S/C13H17N/c1-2-4-11(5-3-1)13-10-14-8-6-12(13)7-9-14/h1-5,12-13H,6-10H2",pKaH1,10.23,25,No details,,Uncertain,G58,,,"quinuclidine, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,5.532,25,I=0.004 to 0.008,E3bh,Reliable,S29,," Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,5.68,20,"I=0.15, concentration constant",,Approximate,H40,," Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,5.48,20,C=0.025,E3bg,Approximate,A39,," Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKa1,12.3,20,C=0.025,E3bg,Uncertain,A39,," Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,5.55,25,"Self buffers, I<10-4",O5,Approximate,W4,," Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKa1,12.78,25,From hydrolytic equilibria,"O7, R4",Uncertain,W4,," Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,5.53,18,C=0.01,E3bg,Approximate,D14,," Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,18+1, -perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,5.48,25,C=0.01,E3bg,Approximate,D14,," Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, -perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,5.43,25,C=0.01,E,,P7,," Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKa1,11.7,25,C=0.01,E,,P7,," Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKb1,8.6,,C=0.01,E,,E15,," Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, -perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKa1,12.7,,C=0.01,E,,E15,," Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,6,4,I=0.16 (NaNO3) fH+ assumed equal to 0.81,E3dg,Uncertain,L5,," Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,4+1, -perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,5.58,25,I=0.16 (NaNO3) fH+ assumed equal to 0.81,E3dg,Uncertain,L5,," Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,5.36,35,I=0.16 (NaNO3) fH+ assumed equal to 0.81,E3dg,Uncertain,L5,," Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2102,Nc1nc2ccccc2[nH]1,"InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)",pKaH1,7.51,20,C=0.007,E3bg,Approximate,A39,,,"benzimidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2103,Nc1cccc2[nH]cnc12,"InChI=1S/C7H7N3/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,8H2,(H,9,10)",pKb1,8.7,,,E,,E15,,,"benzimidazole, 4-amino-",['manual_inconsistent'],1,,perrin,,B,, -perrin2103,Nc1cccc2[nH]cnc12,"InChI=1S/C7H7N3/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,8H2,(H,9,10)",pKb2,12.5,,,E,,E15,,,"benzimidazole, 4-amino-",['manual_inconsistent'],1,,perrin,,B,, -perrin2104,Nc1ccc2[nH]cnc2c1,"InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)",pKaH2,3.04,25,"C=0.005, as dihydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 5-amino-",['manual_inconsistent'],1,,perrin,,AH,25+1, -perrin2104,Nc1ccc2[nH]cnc2c1,"InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)",pKaH1,6.07,25,"C=0.005, as dihydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 5-amino-",['manual_inconsistent'],1,,perrin,,AH,25+1, -perrin2104,Nc1ccc2[nH]cnc2c1,"InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)",pKb2,10.7,,"C=0.005, as dihydrochloride",E,,E15,,,"benzimidazole, 5-amino-",['manual_inconsistent'],1,,perrin,,B,, -perrin2104,Nc1ccc2[nH]cnc2c1,"InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)",pKb1,7.4,,"C=0.005, as dihydrochloride",E,,E15,,,"benzimidazole, 5-amino-",['manual_inconsistent'],1,,perrin,,B,, -perrin2104,Nc1ccc2[nH]cnc2c1,"InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)",pKa1,11.2,,"C=0.005, as dihydrochloride",E,,E15,,,"benzimidazole, 5-amino-",['manual_inconsistent'],1,,perrin,,A,, -perrin2105,Nc1cccc2[nH]c(Cc3ccccc3)nc12,"InChI=1S/C14H13N3/c15-11-7-4-8-12-14(11)17-13(16-12)9-10-5-2-1-3-6-10/h1-8H,9,15H2,(H,16,17)",pKb1,8.6,,,E,,E13,,,"benzimidazole, 4-amino-2-benzyl-",['manual_inconsistent'],1,,perrin,,B,, -perrin2105,Nc1cccc2[nH]c(Cc3ccccc3)nc12,"InChI=1S/C14H13N3/c15-11-7-4-8-12-14(11)17-13(16-12)9-10-5-2-1-3-6-10/h1-8H,9,15H2,(H,16,17)",pKb2,11.9,,,E,,E13,,,"benzimidazole, 4-amino-2-benzyl-",['manual_inconsistent'],1,,perrin,,B,, -perrin2106,Nc1ccc2[nH]c(Cc3ccccc3)nc2c1,"InChI=1S/C14H13N3/c15-11-6-7-12-13(9-11)17-14(16-12)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2,(H,16,17)",pKb1,7.6,,,E,,E13,,,"benzimidazole, 5-amino-2-benzyl-",['manual_inconsistent'],1,,perrin,,B,, -perrin2106,Nc1ccc2[nH]c(Cc3ccccc3)nc2c1,"InChI=1S/C14H13N3/c15-11-6-7-12-13(9-11)17-14(16-12)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2,(H,16,17)",pKb2,10.7,,,E,,E13,,,"benzimidazole, 5-amino-2-benzyl-",['manual_inconsistent'],1,,perrin,,B,, -perrin2107,Cc1nc2cccc(N)c2n1C,"InChI=1S/C9H11N3/c1-6-11-8-5-3-4-7(10)9(8)12(6)2/h3-5H,10H2,1-2H3",pKaH1,6.66,,,E3,,E14,,,"benzimidazole, 4-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2107,Cc1nc2cccc(N)c2n1C,"InChI=1S/C9H11N3/c1-6-11-8-5-3-4-7(10)9(8)12(6)2/h3-5H,10H2,1-2H3",pKaH2,2.35,,,E3,,E14,,,"benzimidazole, 4-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2108,Cc1nc2cc(N)ccc2n1C,"InChI=1S/C9H11N3/c1-6-11-8-5-7(10)3-4-9(8)12(6)2/h3-5H,10H2,1-2H3",pKaH1,7,,,E3,,E14,,,"benzimidazole, 5-amino-1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2108,Cc1nc2cc(N)ccc2n1C,"InChI=1S/C9H11N3/c1-6-11-8-5-7(10)3-4-9(8)12(6)2/h3-5H,10H2,1-2H3",pKaH2,3.38,,,E3,,E14,,,"benzimidazole, 5-amino-1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2109,NCCn1cnc2ccccc21,"InChI=1S/C9H11N3/c10-5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6,10H2",pKaH1,8.2,20,"C=0.005, as dihydrochloride",E3bg,Approximate,A18,,,"benzimidazole, (2-aminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2109,NCCn1cnc2ccccc21,"InChI=1S/C9H11N3/c10-5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6,10H2",pKaH2,4.27,20,"C=0.005, as dihydrochloride",E3bg,Approximate,A18,,,"benzimidazole, (2-aminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2110,NCc1nc2ccccc2[nH]1,"InChI=1S/C8H9N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2,(H,10,11)",pKaH1,7.69,20,I=0.1 (KCl),E1ch,Approximate,I13,,,"benzimidazole, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2110,NCc1nc2ccccc2[nH]1,"InChI=1S/C8H9N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2,(H,10,11)",pKaH2,3.46,20,I=0.1 (KCl),E1ch,Approximate,I13,,,"benzimidazole, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2111,Cc1nc2c(N)cccc2[nH]1,"InChI=1S/C8H9N3/c1-5-10-7-4-2-3-6(9)8(7)11-5/h2-4H,9H2,1H3,(H,10,11)",pKb1,8.1,,,E,,E13,,,"benzimidazole, 4-amino-2-methyl-",['manual_inconsistent'],1,,perrin,,B,, -perrin2111,Cc1nc2c(N)cccc2[nH]1,"InChI=1S/C8H9N3/c1-5-10-7-4-2-3-6(9)8(7)11-5/h2-4H,9H2,1H3,(H,10,11)",pKb2,12.3,,,E,,E13,,,"benzimidazole, 4-amino-2-methyl-",['manual_inconsistent'],1,,perrin,,B,, -perrin2112,Cn1cnc2cccc(N)c21,"InChI=1S/C8H9N3/c1-11-5-10-7-4-2-3-6(9)8(7)11/h2-5H,9H2,1H3",pKaH1,5.79,,,E3,,E14,,,"benzimidazole, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2112,Cn1cnc2cccc(N)c21,"InChI=1S/C8H9N3/c1-11-5-10-7-4-2-3-6(9)8(7)11/h2-5H,9H2,1H3",pKaH2,2.36,,,E3,,E14,,,"benzimidazole, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2113,Cn1cnc2cc(N)ccc21,"InChI=1S/C8H9N3/c1-11-5-10-7-4-6(9)2-3-8(7)11/h2-5H,9H2,1H3",pKaH1,6.31,25,"C=0.01, as dihydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, -perrin2113,Cn1cnc2cc(N)ccc21,"InChI=1S/C8H9N3/c1-11-5-10-7-4-6(9)2-3-8(7)11/h2-5H,9H2,1H3",pKaH2,2.86,25,"C=0.01, as dihydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, -perrin2113,Cn1cnc2cc(N)ccc21,"InChI=1S/C8H9N3/c1-11-5-10-7-4-6(9)2-3-8(7)11/h2-5H,9H2,1H3",pKaH1,6.21,,"C=0.01, as dihydrochloride",E3,,E14,,,"benzimidazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2113,Cn1cnc2cc(N)ccc21,"InChI=1S/C8H9N3/c1-11-5-10-7-4-6(9)2-3-8(7)11/h2-5H,9H2,1H3",pKaH2,3.29,,"C=0.01, as dihydrochloride",E3,,E14,,,"benzimidazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2114,Cc1nc2cc(N)ccc2[nH]1,"InChI=1S/C8H9N3/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,9H2,1H3,(H,10,11)",pKaH1,6.77,25,"C=0.005, as dihydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 5-amino-2-methyl-",['manual_inconsistent'],1,,perrin,,AH,25+1, -perrin2114,Cc1nc2cc(N)ccc2[nH]1,"InChI=1S/C8H9N3/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,9H2,1H3,(H,10,11)",pKaH2,3.42,25,"C=0.005, as dihydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 5-amino-2-methyl-",['manual_inconsistent'],1,,perrin,,AH,25+1, -perrin2114,Cc1nc2cc(N)ccc2[nH]1,"InChI=1S/C8H9N3/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,9H2,1H3,(H,10,11)",pKb1,7.1,,"C=0.005, as dihydrochloride",E,,E14,,,"benzimidazole, 5-amino-2-methyl-",['manual_inconsistent'],1,,perrin,,B,, -perrin2114,Cc1nc2cc(N)ccc2[nH]1,"InChI=1S/C8H9N3/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,9H2,1H3,(H,10,11)",pKb2,11.2,,"C=0.005, as dihydrochloride",E,,E14,,,"benzimidazole, 5-amino-2-methyl-",['manual_inconsistent'],1,,perrin,,B,, -perrin2119,c1ccc(Cc2nc3ccccc3[nH]2)cc1,"InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)",pKb1,8.9,,,E,,E15,,,"benzimidazole, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, -perrin2119,c1ccc(Cc2nc3ccccc3[nH]2)cc1,"InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)",pKaH2,12.7,,,E,,E15,,,"benzimidazole, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2120,Cc1ccc2nc(Cc3ccccc3)[nH]c2c1,"InChI=1S/C15H14N2/c1-11-7-8-13-14(9-11)17-15(16-13)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,16,17)",pKb1,8,,,E,,E15,,,"benzimidazole, 2-benzyl-6-methyl-",['manual_inconsistent'],1,,perrin,,B,, -perrin2120,Cc1ccc2nc(Cc3ccccc3)[nH]c2c1,"InChI=1S/C15H14N2/c1-11-7-8-13-14(9-11)17-15(16-13)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,16,17)",pKaH2,11.2,,,E,,E15,,,"benzimidazole, 2-benzyl-6-methyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2121,CCCCn1cnc2ccccc21,"InChI=1S/C11H14N2/c1-2-3-8-13-9-12-10-6-4-5-7-11(10)13/h4-7,9H,2-3,8H2,1H3",pKaH1,5.29,25,C=0.004,E3bg,Approximate,D14,,,"benzimidazole, 1-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, -perrin2122,Clc1nc2ccccc2[nH]1,"InChI=1S/C7H5ClN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)",pKb1,11.4,9.6,,E,,E15,,,"benzimidazole, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, -perrin2122,Clc1nc2ccccc2[nH]1,"InChI=1S/C7H5ClN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)",pKaH2,9.6,9.6,,E,,E15,,,"benzimidazole, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2124,N#CCCn1cnc2ccccc21,"InChI=1S/C10H9N3/c11-6-3-7-13-8-12-9-4-1-2-5-10(9)13/h1-2,4-5,8H,3,7H2",pKb,9.7,,,E,,E15,,,"benzimidazole, 1-cyanoethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, -perrin2125,Cc1nc2ccccc2n1CCC#N,"InChI=1S/C11H11N3/c1-9-13-10-5-2-3-6-11(10)14(9)8-4-7-12/h2-3,5-6H,4,8H2,1H3",pKb,8.3,,,E,,E15,,,"benzimidazole, 1-cyanoethyl-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, -perrin2126,Cc1nc2cc(N)c(N)cc2[nH]1,"InChI=1S/C8H10N4/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,9-10H2,1H3,(H,11,12)",pKb1,11.9,,,E,,E15,,,"benzimidazole, 5,6-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin2126,Cc1nc2cc(N)c(N)cc2[nH]1,"InChI=1S/C8H10N4/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,9-10H2,1H3,(H,11,12)",pKb2,10.7,,,E,,E15,,,"benzimidazole, 5,6-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin2126,Cc1nc2cc(N)c(N)cc2[nH]1,"InChI=1S/C8H10N4/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,9-10H2,1H3,(H,11,12)",pKb3,6.5,,,E,,E15,,,"benzimidazole, 5,6-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin2126,Cc1nc2cc(N)c(N)cc2[nH]1,"InChI=1S/C8H10N4/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,9-10H2,1H3,(H,11,12)",pKaH4,10.9,,,E,,E15,,,"benzimidazole, 5,6-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2127,CCN(CC)CCc1nc2ccccc2[nH]1,"InChI=1S/C13H19N3/c1-3-16(4-2)10-9-13-14-11-7-5-6-8-12(11)15-13/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)",pKb1,11.3,,,E,,E15,,,"benzimidazole, 2-diethylaminoethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, -perrin2127,CCN(CC)CCc1nc2ccccc2[nH]1,"InChI=1S/C13H19N3/c1-3-16(4-2)10-9-13-14-11-7-5-6-8-12(11)15-13/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)",pKb2,6.2,,,E,,E15,,,"benzimidazole, 2-diethylaminoethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, -perrin2127,CCN(CC)CCc1nc2ccccc2[nH]1,"InChI=1S/C13H19N3/c1-3-16(4-2)10-9-13-14-11-7-5-6-8-12(11)15-13/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)",pKaH3,12.1,,,E,,E15,,,"benzimidazole, 2-diethylaminoethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2128,Cc1nc2ccccc2n1C,"InChI=1S/C9H10N2/c1-7-10-8-5-3-4-6-9(8)11(7)2/h3-6H,1-2H3",pKaH1,6.55,,,E3,,E14,,,"benzimidazole, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2129,Cc1ccc2nc(C)[nH]c2c1,"InChI=1S/C9H10N2/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3-5H,1-2H3,(H,10,11)",pKb1,8,,,E,,E15,,,"benzimidazole, 2,6-dimethyl-",['manual_inconsistent'],1,,perrin,,B,, -perrin2129,Cc1ccc2nc(C)[nH]c2c1,"InChI=1S/C9H10N2/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3-5H,1-2H3,(H,10,11)",pKaH2,11.2,,,E,,E15,,,"benzimidazole, 2,6-dimethyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2130,Cc1cc2nc[nH]c2cc1C,"InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)",pKaH1,5.96,25,C=0.002,E3bg,Approximate,D14,,,"benzimidazole, 5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, -perrin2130,Cc1cc2nc[nH]c2cc1C,"InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)",pKaH1,6.09,20,C=0.002,E3bg,Approximate,B119,,,"benzimidazole, 5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2130,Cc1cc2nc[nH]c2cc1C,"InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)",pKa1,12.52,20,No details,E3bg,Uncertain,B119,,,"benzimidazole, 5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2131,CN(C)c1nc2ccccc2[nH]1,"InChI=1S/C9H11N3/c1-12(2)9-10-7-5-3-4-6-8(7)11-9/h3-6H,1-2H3,(H,10,11)",pKb1,6.6,,,E,,E15,,,"benzimidazole, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, -perrin2131,CN(C)c1nc2ccccc2[nH]1,"InChI=1S/C9H11N3/c1-12(2)9-10-7-5-3-4-6-8(7)11-9/h3-6H,1-2H3,(H,10,11)",pKaH2,11.5,,,E,,E15,,,"benzimidazole, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2132,Cc1nc2cc([N+](=O)[O-])ccc2n1C,"InChI=1S/C9H9N3O2/c1-6-10-8-5-7(12(13)14)3-4-9(8)11(6)2/h3-5H,1-2H3",pKaH1,4.4,25,"In mono-, di-, and tri-chloroacetate buffers",O5,Approximate,R19,,,"benzimidazole, 1,2-dimethyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2133,Cc1nc2ccc([N+](=O)[O-])cc2n1C,"InChI=1S/C9H9N3O2/c1-6-10-8-4-3-7(12(13)14)5-9(8)11(6)2/h3-5H,1-2H3",pKaH1,4.2,25,"In mono-, di-, and trichloracetate buffers",O5,Approximate,R19,,,"benzimidazole, 1,2-dimethyl-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2134,Cc1cc2ncn([C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2cc1C,"InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(17)5-20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14-/m1/s1",pKaH1,4.68,25,C=0.002,E3bg,Approximate,D14,,,"5,6-dimethyl-1-β-D-ribopyranosyl, - Benzimidazole-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,25+1, -perrin2135,CCn1cnc2ccccc21,"InChI=1S/C9H10N2/c1-2-11-7-10-8-5-3-4-6-9(8)11/h3-7H,2H2,1H3",pKaH1,5.59,25,C=0.01,E3bg,Approximate,D14,,,"benzimidazole, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, -perrin2135,CCn1cnc2ccccc21,"InChI=1S/C9H10N2/c1-2-11-7-10-8-5-3-4-6-9(8)11/h3-7H,2H2,1H3",pKaH1,5.67,25,"C=0.008, as hydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, -perrin2136,CCc1nc2ccccc2[nH]1,"InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)",pKaH1,6.18,25,C=0.002,E3bg,Approximate,D14,,,"benzimidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2136,CCc1nc2ccccc2[nH]1,"InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)",pKaH1,6.9,4,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,4+1, -perrin2136,CCc1nc2ccccc2[nH]1,"InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)",pKaH1,6.27,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2136,CCc1nc2ccccc2[nH]1,"InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)",pKaH1,6.14,35,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2137,OC[C@H]1O[C@@H](n2cnc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O,"InChI=1S/C13H16N2O5/c16-5-9-10(17)11(18)12(19)13(20-9)15-6-14-7-3-1-2-4-8(7)15/h1-4,6,9-13,16-19H,5H2/t9-,10-,11+,12-,13-/m1/s1",pKaH1,3.97,25,"C=0.01, as hydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 1-β-D-glucopyranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, -perrin2138,Cc1cc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1C,"InChI=1S/C15H20N2O5/c1-7-3-9-10(4-8(7)2)17(6-16-9)15-14(21)13(20)12(19)11(5-18)22-15/h3-4,6,11-15,18-21H,5H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1",pKaH1,4.6,25,C=0.007,E3bg,Approximate,D14,,,"benzimidazole, 1-β-D-glucopyranosyl-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, -perrin2139,Cc1ccc2c(c1)ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"InChI=1S/C14H18N2O5/c1-7-2-3-9-8(4-7)15-6-16(9)14-13(20)12(19)11(18)10(5-17)21-14/h2-4,6,10-14,17-20H,5H2,1H3/t10-,11-,12+,13-,14-/m1/s1",pKaH1,4.29,25,C=0.006,E3bg,Approximate,D14,,,"benzimidazole, 1-β-D-glucopyranosyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, -perrin2140,Oc1nc2ccccc2[nH]1,"InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)",pKb1,11.6,,C=5x10-5,E,,E15,,,"benzimidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin2140,Oc1nc2ccccc2[nH]1,"InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)",pKa1,12.7,,C=5x10-5,E,,E15,,,"benzimidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2140,Oc1nc2ccccc2[nH]1,"InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)",pKaH1,-1.7,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,B113,,,"benzimidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2140,Oc1nc2ccccc2[nH]1,"InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)",pKa1,11.99,20,C=5x10-5,O5,Approximate,B113,,,"benzimidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2141,OCCn1cnc2ccccc21,"InChI=1S/C9H10N2O/c12-6-5-11-7-10-8-3-1-2-4-9(8)11/h1-4,7,12H,5-6H2",pKaH1,5.26,25,C=0.01,E3bg,Approximate,D14,,,"benzimidazole, 1-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, -perrin2142,OCn1cnc2ccccc21,"InChI=1S/C8H8N2O/c11-6-10-5-9-7-3-1-2-4-8(7)10/h1-5,11H,6H2",pKaH1,5.41,25,C=0.01,E3bg,Approximate,D14,,,"benzimidazole, 1-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, -perrin2143,OCc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)",pKb1,8.4,,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E,,E15,,,"benzimidazole, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin2143,OCc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)",pKa1,10.6,,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E,,E15,,,"benzimidazole, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2143,OCc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)",pKaH1,5.4,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2143,OCc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)",pKa1,11.55,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2144,Cn1c(CO)nc2ccccc21,"InChI=1S/C9H10N2O/c1-11-8-5-3-2-4-7(8)10-9(11)6-12/h2-5,12H,6H2,1H3",pKaH1,5.55,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-hydroxymethyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2144,Cn1c(CO)nc2ccccc21,"InChI=1S/C9H10N2O/c1-11-8-5-3-2-4-7(8)10-9(11)6-12/h2-5,12H,6H2,1H3",pKa1,11.45,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-hydroxymethyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2145,CC(C)n1cnc2ccccc21,"InChI=1S/C10H12N2/c1-8(2)12-7-11-9-5-3-4-6-10(9)12/h3-8H,1-2H3",pKaH1,5.71,25,C=0.011,E3bg,Approximate,D14,,,"benzimidazole, 1-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2146,CC(C)c1nc2ccccc2[nH]1,"InChI=1S/C10H12N2/c1-7(2)10-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3,(H,11,12)",pKaH1,6.21,25,C=0.002,E3bg,Approximate,D14,,,"benzimidazole, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2147,COC(=O)Cc1nc2ccccc2[nH]1,"InChI=1S/C10H10N2O2/c1-14-10(13)6-9-11-7-4-2-3-5-8(7)12-9/h2-5H,6H2,1H3,(H,11,12)",pKb1,9.4,,,E,,E15,,,"benzimidazole, 2-methoxycarbonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin2147,COC(=O)Cc1nc2ccccc2[nH]1,"InChI=1S/C10H10N2O2/c1-14-10(13)6-9-11-7-4-2-3-5-8(7)12-9/h2-5H,6H2,1H3,(H,11,12)",pKaH2,11.7,,,E,,E15,,,"benzimidazole, 2-methoxycarbonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2148,Cn1cnc2ccccc21,"InChI=1S/C8H8N2/c1-10-6-9-7-4-2-3-5-8(7)10/h2-6H,1H3",pKaH1,5.54,25,C=0.01,E3bg,Approximate,D14,,,"benzimidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, -perrin2148,Cn1cnc2ccccc21,"InChI=1S/C8H8N2/c1-10-6-9-7-4-2-3-5-8(7)10/h2-6H,1H3",pKaH1,5.66,25,"C=0.009, as hydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, -perrin2148,Cn1cnc2ccccc21,"InChI=1S/C8H8N2/c1-10-6-9-7-4-2-3-5-8(7)10/h2-6H,1H3",pKaH1,5.57,25,"C=0.009, as hydrochloride",E3,,E14,,,"benzimidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, -perrin2149,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKaH1,6.19,25,I=0.0025 to 0.005,E3bh,Reliable,S29,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2149,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKaH1,6.17,25,C=0.002,E3bg,Approximate,D14,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, -perrin2149,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKaH1,6.15,25,C=0.002,E,,P7,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2149,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKa1,11.48,25,C=0.002,E,,P7,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2149,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKb1,8.3,,C=0.002,E,,E15,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, -perrin2149,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKa1,10.5,,C=0.002,E,,E15,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2149,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKaH1,6.96,4,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,4+1, -perrin2149,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKaH1,6.29,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2149,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKaH1,6.18,35,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2150,Cc1cccc2[nH]cnc12,"InChI=1S/C8H8N2/c1-6-3-2-4-7-8(6)10-5-9-7/h2-5H,1H3,(H,9,10)",pKaH1,5.65,25,C=0.002,E3bg,Approximate,D14,,,"benzimidazole, 4-methyl-",['manual_inconsistent'],1,,perrin,,AH,25+1, -perrin2151,Cc1ccc2[nH]cnc2c1,"InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)",pKaH1,5.78,25,C=0.005,E3bg,Approximate,D14,,,"benzimidazole, 5-methyl-",['manual_inconsistent'],1,,perrin,,AH,25+1, -perrin2152,Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1,"InChI=1S/C8H6N4O4/c1-4-9-5-2-7(11(13)14)8(12(15)16)3-6(5)10-4/h2-3H,1H3,(H,9,10)",pKaH1,0.7,,,E,,E15,,,"benzimidazole, 2-methyl-5,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2152,Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1,"InChI=1S/C8H6N4O4/c1-4-9-5-2-7(11(13)14)8(12(15)16)3-6(5)10-4/h2-3H,1H3,(H,9,10)",pKb2,11.2,,,E,,E15,,,"benzimidazole, 2-methyl-5,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin2153,Cn1cnc2c([N+](=O)[O-])cccc21,"InChI=1S/C8H7N3O2/c1-10-5-9-8-6(10)3-2-4-7(8)11(12)13/h2-5H,1H3",pKaH1,3.86,25,"In mono-, di-, and trichloroacetate buffers",O5,Approximate,R19,,,"benzimidazole, 1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2154,Cn1cnc2cc([N+](=O)[O-])ccc21,"InChI=1S/C8H7N3O2/c1-10-5-9-7-4-6(11(12)13)2-3-8(7)10/h2-5H,1H3",pKaH1,3.4,25,"In mono-, di-, and tri-chloroacetate buffers",O5,Approximate,R19,,,"benzimidazole, 1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2155,Cn1cnc2ccc([N+](=O)[O-])cc21,"InChI=1S/C8H7N3O2/c1-10-5-9-7-3-2-6(11(12)13)4-8(7)10/h2-5H,1H3",pKaH1,3.67,25,"In mono-, di-, and tri-chloroacetate buffers",O5,Approximate,R19,,,"benzimidazole, 1-methyl-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2156,Cn1cnc2cccc([N+](=O)[O-])c21,"InChI=1S/C8H7N3O2/c1-10-5-9-6-3-2-4-7(8(6)10)11(12)13/h2-5H,1H3",pKaH1,3.25,25,"In mono-, di-, and tri-chloroacetate buffers",O5,Approximate,R19,,,"benzimidazole, 1-methyl-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2157,Cc1nc2cc([N+](=O)[O-])ccc2[nH]1,"InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)",pKaH1,4.37,25,"In mono-, di-, and tri-chloroacetate buffers",O5,Approximate,R19,," Note from transcription: Naming for “Benzimidazole, 2-methyl-5-(or 6)-nitro-”","benzimidazole, 2-methyl-5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2157,Cc1nc2cc([N+](=O)[O-])ccc2[nH]1,"InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)",pKaH1,4.37,25,"In mono-, di-, and tri-chloroacetate buffers",E,,P7,," Note from transcription: Naming for “Benzimidazole, 2-methyl-5-(or 6)-nitro-”","benzimidazole, 2-methyl-5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2157,Cc1nc2cc([N+](=O)[O-])ccc2[nH]1,"InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)",pKa1,10.42,25,"In mono-, di-, and tri-chloroacetate buffers",E,,P7,," Note from transcription: Naming for “Benzimidazole, 2-methyl-5-(or 6)-nitro-”","benzimidazole, 2-methyl-5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin2157,Cc1nc2cc([N+](=O)[O-])ccc2[nH]1,"InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)",pKb1,9.7,,"In mono-, di-, and tri-chloroacetate buffers",E,,E15,," Note from transcription: Naming for “Benzimidazole, 2-methyl-5-(or 6)-nitro-”","benzimidazole, 2-methyl-5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,B,, -perrin2157,Cc1nc2cc([N+](=O)[O-])ccc2[nH]1,"InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)",pKa1,10,,"In mono-, di-, and tri-chloroacetate buffers",E,,E15,," Note from transcription: Naming for “Benzimidazole, 2-methyl-5-(or 6)-nitro-”","benzimidazole, 2-methyl-5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin2158,Cc1ccc2c(c1)ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,"InChI=1S/C13H16N2O4/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(18)11(17)10(16)5-19-13/h2-4,6,10-13,16-18H,5H2,1H3/t10-,11+,12-,13-/m1/s1",pKaH1,4.15,25,C=0.0024,E3bg,Approximate,D14,,,"benzimidazole, 5-methyl-1-β-D-xylopyranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, -perrin2159,O=[N+]([O-])c1cccc2[nH]cnc12,"InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-7(6)9-4-8-5/h1-4H,(H,8,9)",pKaH1,3.33,25,"In mono-, di-, and tri-chloroacetate buffers",O5,Approximate,R19,," Note from transcription: Naming for “Benzimidazole, 4(7)-nitro-”","benzimidazole, 4(7)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2160,O=[N+]([O-])c1ccc2[nH]cnc2c1,"InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)",pKaH1,3.48,25,"In mono-, di-, and tri-chloroacetate buffers",O5,Approximate,R19,," Note from transcription: Naming for “Benzimidazole, 5(6)-nitro-”","benzimidazole, 5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2160,O=[N+]([O-])c1ccc2[nH]cnc2c1,"InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)",pKaH1,3.61,25,"In mono-, di-, and tri-chloroacetate buffers",E,,P7,," Note from transcription: Naming for “Benzimidazole, 5(6)-nitro-”","benzimidazole, 5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2160,O=[N+]([O-])c1ccc2[nH]cnc2c1,"InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)",pKa1,10.31,25,"In mono-, di-, and tri-chloroacetate buffers",E,,P7,," Note from transcription: Naming for “Benzimidazole, 5(6)-nitro-”","benzimidazole, 5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin2160,O=[N+]([O-])c1ccc2[nH]cnc2c1,"InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)",pKb1,10,,"In mono-, di-, and tri-chloroacetate buffers",E,,E15,," Note from transcription: Naming for “Benzimidazole, 5(6)-nitro-”","benzimidazole, 5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,B,, -perrin2160,O=[N+]([O-])c1ccc2[nH]cnc2c1,"InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)",pKa1,11.2,,"In mono-, di-, and tri-chloroacetate buffers",E,,E15,," Note from transcription: Naming for “Benzimidazole, 5(6)-nitro-”","benzimidazole, 5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin2162,c1ccc(CCc2nc3ccccc3[nH]2)cc1,"InChI=1S/C15H14N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)",pKb1,7.9,,,E,,E15,,,"benzimidazole, 2-phenethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin2162,c1ccc(CCc2nc3ccccc3[nH]2)cc1,"InChI=1S/C15H14N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)",pKaH2,11.4,,,E,,E15,,,"benzimidazole, 2-phenethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2163,c1ccc(-c2nc3ccccc3[nH]2)cc1,"InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)",pKaH1,5.23,25,"Self-buffers, I<10-4",O5,Approximate,W4,,,"benzimidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2163,c1ccc(-c2nc3ccccc3[nH]2)cc1,"InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)",pKa1,11.91,25,From hydrolytic equilibria,"O7, R4",Approximate,W4,,,"benzimidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2163,c1ccc(-c2nc3ccccc3[nH]2)cc1,"InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)",pKb1,9.2,,From hydrolytic equilibria,E,,E15,,,"benzimidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, -perrin2163,c1ccc(-c2nc3ccccc3[nH]2)cc1,"InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)",pKa1,12.5,,From hydrolytic equilibria,E,,E15,,,"benzimidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2164,C(#Cc1nc2ccccc2[nH]1)c1ccccc1,"InChI=1S/C15H10N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-9H,(H,16,17)",pKb1,8.8,,,E,,E15,,,"benzimidazole, 2-phenylethynyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, -perrin2164,C(#Cc1nc2ccccc2[nH]1)c1ccccc1,"InChI=1S/C15H10N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-9H,(H,16,17)",pKaH2,11.3,,,E,,E15,,,"benzimidazole, 2-phenylethynyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2165,CCCn1cnc2ccccc21,"InChI=1S/C10H12N2/c1-2-7-12-8-11-9-5-3-4-6-10(9)12/h3-6,8H,2,7H2,1H3",pKaH1,5.44,25,C=0.0051,E3bg,Approximate,D14,,,"benzimidazole, 1-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2166,c1cncc(-c2nc3ccccc3[nH]2)c1,"InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)",pKb1,12,,,E,,E15,,,"benzimidazole, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,B,, -perrin2166,c1cncc(-c2nc3ccccc3[nH]2)c1,"InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)",pKb2,11.3,,,E,,E15,,,"benzimidazole, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,B,, -perrin2166,c1cncc(-c2nc3ccccc3[nH]2)c1,"InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)",pKaH3,11.1,,,E,,E15,,,"benzimidazole, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2167,O[C@@H]1[C@@H](O)[C@H](n2cnc3ccccc32)OC[C@H]1O,"InChI=1S/C12H14N2O4/c15-9-5-18-12(11(17)10(9)16)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-17H,5H2/t9-,10+,11-,12-/m1/s1",pKaH1,3.89,25,C=0.01,E3bg,Approximate,D14,,,"benzimidazole, 1-β-D-xylopyranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, -perrin2168,CC1=CC(C)=Nc2ccccc2N1,"InChI=1S/C11H12N2/c1-8-7-9(2)13-11-6-4-3-5-10(11)12-8/h3-7,12H,1-2H3",pKaH1,8.98,25,"I=0.10 to 0.11, neutral molecule unstable, continuous flow method used",E3dg,Uncertain,S28,,,"2,3-Benzo-1,4-diazacyclohepta-4,6-diene, 5,7-dimethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2170,Nc1nc2ccccc2s1,"InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)",pKaH1,4.48,20,C=0.007,E3bg,Approximate,A39,,,"benzothiazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2170,Nc1nc2ccccc2s1,"InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)",pKaH1,4.3,,C=0.007,,,C48,,,"benzothiazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2171,COc1cccc2sc(N)nc12,"InChI=1S/C8H8N2OS/c1-11-5-3-2-4-6-7(5)10-8(9)12-6/h2-4H,1H3,(H2,9,10)",pKaH1,4.29,,,,,C48,,,"benzothiazole, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2172,COc1ccc2sc(N)nc2c1,"InChI=1S/C8H8N2OS/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/h2-4H,1H3,(H2,9,10)",pKaH1,4.35,,,,,C48,,,"benzothiazole, 2-amino-5-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2173,COc1ccc2nc(N)sc2c1,"InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)",pKaH1,4.5,,,,,C48,,,"benzothiazole, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2174,Cc1cccc2sc(N)nc12,"InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3,(H2,9,10)",pKaH1,4.7,,,,,C48,,,"benzothiazole, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2175,Cc1ccc2sc(N)nc2c1,"InChI=1S/C8H8N2S/c1-5-2-3-7-6(4-5)10-8(9)11-7/h2-4H,1H3,(H2,9,10)",pKaH1,4.6,,,,,C48,,,"benzothiazole, 2-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2176,Cc1ccc2nc(N)sc2c1,"InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H2,9,10)",pKaH1,4.6,,,,,C48,,,"benzothiazole, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2177,Cc1cccc2nc(N)sc12,"InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)11-8(9)10-6/h2-4H,1H3,(H2,9,10)",pKaH1,4.25,,,,,C48,,,"benzothiazole, 2-amino-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2178,Oc1cccc2scnc12,"InChI=1S/C7H5NOS/c9-5-2-1-3-6-7(5)8-4-10-6/h1-4,9H",pKaH1,1.2,not_stated,"C=3x10-5, I=0.1",O5,Uncertain,F13,," For pKs of substituted 4-hydroxybenzothiazolos in 50%. dioxan, see ref F13","benzothiazole, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2178,Oc1cccc2scnc12,"InChI=1S/C7H5NOS/c9-5-2-1-3-6-7(5)8-4-10-6/h1-4,9H",pKa1,8.85,not_stated,"C=3x10-5, I=0.1",O5,Uncertain,F13,," For pKs of substituted 4-hydroxybenzothiazolos in 50%. dioxan, see ref F13","benzothiazole, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2178,Oc1cccc2scnc12,"InChI=1S/C7H5NOS/c9-5-2-1-3-6-7(5)8-4-10-6/h1-4,9H",pKaH1,1.3,not_stated,"C=3x10-5, I=0.1",E3bg,Uncertain,F13,," For pKs of substituted 4-hydroxybenzothiazolos in 50%. dioxan, see ref F13","benzothiazole, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2178,Oc1cccc2scnc12,"InChI=1S/C7H5NOS/c9-5-2-1-3-6-7(5)8-4-10-6/h1-4,9H",pKa1,8.7,not_stated,"C=3x10-5, I=0.1",E3bg,Uncertain,F13,," For pKs of substituted 4-hydroxybenzothiazolos in 50%. dioxan, see ref F13","benzothiazole, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2179,Nc1nc2ccccc2o1,"InChI=1S/C7H6N2O/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)",pKaH1,3.7,20,C=0.01,E3bg,Approximate,A39,," For pKs of 4-hydroxy- and 4-hydroxy-2-methyl-benzoxazole in 50% dioxan, see ref. L7","benzoxazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2180,C1NCC2CNCC1C2,"InChI=1S/C7H14N2/c1-6-2-8-4-7(1)5-9-3-6/h6-9H,1-5H2",pKaH1,10.25,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,Bispidine,"['chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, -perrin2183,c1ccc2nnccc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H,pKaH1,2.27,20,C=0.004,E3bg,Approximate,O7,, For pKs of some 4-substituted cinnolines in 50% ethanol see ref. K11,Cinnoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2183,c1ccc2nnccc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H,pKaH1,2.37,20,C=2x10-5,O5,Approximate,A25,, For pKs of some 4-substituted cinnolines in 50% ethanol see ref. K11,Cinnoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2184,Nc1cc2ccccc2nn1,"InChI=1S/C8H7N3/c9-8-5-6-3-1-2-4-7(6)10-11-8/h1-5H,(H2,9,11)",pKaH1,3.69,20,C=0.001,E3bg,Approximate,O7,,,"cinnoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2184,Nc1cc2ccccc2nn1,"InChI=1S/C8H7N3/c9-8-5-6-3-1-2-4-7(6)10-11-8/h1-5H,(H2,9,11)",pKaH1,3.7,20,c not stated,E3bg,Approximate,B35,,,"cinnoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2184,Nc1cc2ccccc2nn1,"InChI=1S/C8H7N3/c9-8-5-6-3-1-2-4-7(6)10-11-8/h1-5H,(H2,9,11)",pKaH1,3.61,20,C=0.002,E3bg,Approximate,A57,,,"cinnoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2185,Nc1cnnc2ccccc12,"InChI=1S/C8H7N3/c9-7-5-10-11-8-4-2-1-3-6(7)8/h1-5H,(H2,9,11)",pKaH1,6.81,20,C=0.006,E3bg,Approximate,A39,,,"cinnoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2185,Nc1cnnc2ccccc12,"InChI=1S/C8H7N3/c9-7-5-10-11-8-4-2-1-3-6(7)8/h1-5H,(H2,9,11)",pKaH1,6.83,20,C=0.0025,E3bg,Approximate,O7,,,"cinnoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2186,Nc1cccc2nnccc12,"InChI=1S/C8H7N3/c9-7-2-1-3-8-6(7)4-5-10-11-8/h1-5H,9H2",pKaH1,2.69,20,C=0.001,E3bg,Uncertain,O7,,,"cinnoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2187,Nc1ccc2nnccc2c1,"InChI=1S/C8H7N3/c9-7-1-2-8-6(5-7)3-4-10-11-8/h1-5H,9H2",pKaH1,5.03,20,C=0.001,E3bg,Approximate,O7,,,"cinnoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2188,Nc1ccc2ccnnc2c1,"InChI=1S/C8H7N3/c9-7-2-1-6-3-4-10-11-8(6)5-7/h1-5H,9H2",pKaH1,4.83,20,C=0.00257,E3bg,Approximate,O7,,,"cinnoline, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2189,Nc1cccc2ccnnc12,"InChI=1S/C8H7N3/c9-7-3-1-2-6-4-5-10-11-8(6)7/h1-5H,9H2",pKaH1,3.66,20,C=0.00257,E3bg,Approximate,O7,,,"cinnoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2190,Nc1cc2cc(Cl)ccc2nn1,"InChI=1S/C8H6ClN3/c9-6-1-2-7-5(3-6)4-8(10)12-11-7/h1-4H,(H2,10,12)",pKaH1,3.24,20,c not stated,E3bg,Approximate,B35,,,"cinnoline, 3-amino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2191,Nc1cc2ccc(Cl)cc2nn1,"InChI=1S/C8H6ClN3/c9-6-2-1-5-3-8(10)12-11-7(5)4-6/h1-4H,(H2,10,12)",pKaH1,3.28,20,c not stated,E3bg,Approximate,B35,,,"cinnoline, 3-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2192,Cn1ncc(=O)c2ccccc21,"InChI=1S/C9H8N2O/c1-11-8-5-3-2-4-7(8)9(12)6-10-11/h2-6H,1H3",pKaH1,0.91,20,"C=2.5x10-4, in aq. H2SO4 solutions",O6,Approximate,A29,,,"cinnoline, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2193,Cn1ncc(=S)c2ccccc21,"InChI=1S/C9H8N2S/c1-11-8-5-3-2-4-7(8)9(12)6-10-11/h2-6H,1H3",pKaH1,-0.8,20,"C=2x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"cinnoline, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin2194,Oc1cc2ccccc2nn1,"InChI=1S/C8H6N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h1-5H,(H,10,11)",pKaH1,0.21,20,"C=2x10-5, in aq. H2SO4 solutions",O6,Approximate,A50,,,"cinnoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2194,Oc1cc2ccccc2nn1,"InChI=1S/C8H6N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h1-5H,(H,10,11)",pKa1,8.63,20,"C=0.002, as perchlorate",E3bg,Approximate,O6,,,"cinnoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2194,Oc1cc2ccccc2nn1,"InChI=1S/C8H6N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h1-5H,(H,10,11)",pKa1,8.62,20,c not stated,E3bg,Approximate,B35,,,"cinnoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2195,Oc1cnnc2ccccc12,"InChI=1S/C8H6N2O/c11-8-5-9-10-7-4-2-1-3-6(7)8/h1-5H,(H,10,11)",pKaH1,-0.35,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,A50,,,"cinnoline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2195,Oc1cnnc2ccccc12,"InChI=1S/C8H6N2O/c11-8-5-9-10-7-4-2-1-3-6(7)8/h1-5H,(H,10,11)",pKa1,9.3,20,C=0.01,E3bg,Approximate,A50,,,"cinnoline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), -perrin2196,Oc1cccc2nnccc12,"InChI=1S/C8H6N2O/c11-8-3-1-2-7-6(8)4-5-9-10-7/h1-5,11H",pKaH1,1.9,20,"C=0.002, as perchlorate",E3bg,Uncertain,O6,,,"cinnoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2196,Oc1cccc2nnccc12,"InChI=1S/C8H6N2O/c11-8-3-1-2-7-6(8)4-5-9-10-7/h1-5,11H",pKa1,7.42,20,"C=0.001, as perchlorate",E3bg,Approximate,O6,,,"cinnoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2197,Oc1ccc2nnccc2c1,"InChI=1S/C8H6N2O/c11-7-1-2-8-6(5-7)3-4-9-10-8/h1-5,11H",pKaH1,3.63,20,"C=0.002, as perchlorate",E3bg,Approximate,O6,,,"cinnoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2197,Oc1ccc2nnccc2c1,"InChI=1S/C8H6N2O/c11-7-1-2-8-6(5-7)3-4-9-10-8/h1-5,11H",pKa1,7.55,20,"C=0.002, as perchlorate",E3bg,Approximate,O6,,,"cinnoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2198,Oc1ccc2ccnnc2c1,"InChI=1S/C8H6N2O/c11-7-2-1-6-3-4-9-10-8(6)5-7/h1-5,11H",pKaH1,3.29,20,"C=0.002, as perchlorate",E3bg,Approximate,O6,,,"cinnoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2198,Oc1ccc2ccnnc2c1,"InChI=1S/C8H6N2O/c11-7-2-1-6-3-4-9-10-8(6)5-7/h1-5,11H",pKa1,7.59,20,"C=0.002, as perchlorate",E3bg,Approximate,O6,,,"cinnoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2199,Oc1cccc2ccnnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H",pKaH1,2.71,20,C=0.005 (K2),E3bg,Approximate,A40,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2199,Oc1cccc2ccnnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H",pKa1,8.22,20,C=0.005 (K2),E3bg,Approximate,A40,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2199,Oc1cccc2ccnnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H",pKaH1,2.54,20,"C=0.002, as perchlorate",E3bg,Uncertain,O6,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2199,Oc1cccc2ccnnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H",pKa1,8.2,20,"C=0.002, as perchlorate",E3bg,Approximate,O6,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2199,Oc1cccc2ccnnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H",pKaH1,2.67,20,"C=0.002, as perchlorate",O5,Approximate,O6,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2199,Oc1cccc2ccnnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H",pKaH1,2.86,25,"C=0.008, as perchlorate",E3bg,Uncertain,A56,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2199,Oc1cccc2ccnnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H",pKa1,8.35,25,"C=0.008, as perchlorate",E3bg,Uncertain,A56,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2199,Oc1cccc2ccnnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H",pKaH1,2.86,14,"I=0.3, taking log f+/- = -0.19",O5,Uncertain,A56,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2199,Oc1cccc2ccnnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H",pKa1,8.13,14,"I=0.3, taking log f+/- = -0.19",O5,Uncertain,A56,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2200,Cc1cnnc2c(O)cccc12,"InChI=1S/C9H8N2O/c1-6-5-10-11-9-7(6)3-2-4-8(9)12/h2-5,12H,1H3",pKaH1,3.16,20,"C=0.005 (K1), 0.002 (K2)",E3bg,Approximate,A40,,,"cinnoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2200,Cc1cnnc2c(O)cccc12,"InChI=1S/C9H8N2O/c1-6-5-10-11-9-7(6)3-2-4-8(9)12/h2-5,12H,1H3",pKa1,8.36,20,"C=0.005 (K1), 0.002 (K2)",E3bg,Approximate,A40,,,"cinnoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2200,Cc1cnnc2c(O)cccc12,"InChI=1S/C9H8N2O/c1-6-5-10-11-9-7(6)3-2-4-8(9)12/h2-5,12H,1H3",pKaH1,3.28,14,"I=0.3, taking log f+/- = -0.19",O5,Uncertain,A56,,,"cinnoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,14+3, -perrin2200,Cc1cnnc2c(O)cccc12,"InChI=1S/C9H8N2O/c1-6-5-10-11-9-7(6)3-2-4-8(9)12/h2-5,12H,1H3",pKa1,8.67,14,"I=0.3, taking log f+/- = -0.19",O5,Uncertain,A56,,,"cinnoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,14+3, -perrin2201,Sc1cnnc2ccccc12,"InChI=1S/C8H6N2S/c11-8-5-9-10-7-4-2-1-3-6(7)8/h1-5H,(H,10,11)",pKaH1,-1.83,20,"C=4x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"cinnoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2201,Sc1cnnc2ccccc12,"InChI=1S/C8H6N2S/c11-8-5-9-10-7-4-2-1-3-6(7)8/h1-5H,(H,10,11)",pKa1,7.13,20,C=4x10-5,O5,Approximate,A29,,,"cinnoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2202,COc1cnnc2ccccc12,"InChI=1S/C9H8N2O/c1-12-9-6-10-11-8-5-3-2-4-7(8)9/h2-6H,1H3",pKaH1,3.15,20,C=0.033,E3bg,Approximate,A40,,,"cinnoline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2203,CSc1cnnc2ccccc12,"InChI=1S/C9H8N2S/c1-12-9-6-10-11-8-5-3-2-4-7(8)9/h2-6H,1H3",pKaH1,3.09,20,C=5x10-5,O5,Approximate,A29,,,"cinnoline, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2204,c1cc2c(nn1)CCCC2,"InChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-6-9-10-8/h5-6H,1-4H2",pKaH1,4.3,17,"C=0.004, no hydrolysis correction",E3d,Uncertain,L29,,,"cinnoline, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2205,Cc1nnc2c(c1C)CCCC2,"InChI=1S/C10H14N2/c1-7-8(2)11-12-10-6-4-3-5-9(7)10/h3-6H2,1-2H3",pKaH1,5.41,18.5,C=0.003,E3d,Uncertain,L29,,,"cinnoline, 5,6,7,8-tetrahydro-3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2206,Cc1cc2c(nn1)CCCC2,"InChI=1S/C9H12N2/c1-7-6-8-4-2-3-5-9(8)11-10-7/h6H,2-5H2,1H3",pKaH1,4.96,14.5,C=0.002,E3d,Uncertain,L29,,,"cinnoline, 5,6,7,8-tetrahydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2207,Cc1cc2c(nn1)CCCCC2,"InChI=1S/C10H14N2/c1-8-7-9-5-3-2-4-6-10(9)12-11-8/h7H,2-6H2,1H3",pKaH1,4.92,14.5,C=0.002,E3d,Uncertain,L29,,,"1,2-Diazabenzocycloheptane, 3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2208,c1cc2c(nn1)CCC2,"InChI=1S/C7H8N2/c1-2-6-4-5-8-9-7(6)3-1/h4-5H,1-3H2",pKaH1,4.12,14,C=0.002,E3d,Uncertain,L29,,,"4,5-Diazaindan","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2209,Cc1nnc2c(c1C)CCC2,"InChI=1S/C9H12N2/c1-6-7(2)10-11-9-5-3-4-8(6)9/h3-5H2,1-2H3",pKaH1,5.36,17,C=0.003,E3d,Uncertain,L29,,,"4,5-Diazaindan, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2210,Cc1cc2c(nn1)CCC2,"InChI=1S/C8H10N2/c1-6-5-7-3-2-4-8(7)10-9-6/h5H,2-4H2,1H3",pKaH1,4.93,14.5,"C=0.002, no hydrolysis correction",E3d,Uncertain,L29,,,"4,5-Diazaindan, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2211,c1cnc2cc[nH]c2c1,"InChI=1S/C7H6N2/c1-2-6-7(8-4-1)3-5-9-6/h1-5,9H",pKaH1,6.92,20,C=0.005,E3bg,Approximate,A8,,,"1,4-Diazaindene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2212,c1cc2[nH]ccc2cn1,"InChI=1S/C7H6N2/c1-4-9-7-2-3-8-5-6(1)7/h1-5,9H",pKaH1,8.24,20,C=0.005,E3bg,Approximate,A8,,,"1,5-Diazaindene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2213,c1cc2cc[nH]c2cn1,"InChI=1S/C7H6N2/c1-3-8-5-7-6(1)2-4-9-7/h1-5,9H",pKaH1,7.93,20,C=0.005,E3bg,Approximate,A8,,,"1,6-Diazaindene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2214,c1cnc2[nH]ccc2c1,"InChI=1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)",pKaH1,4.57,20,C=0.005,E3bg,Approximate,A8,,,"1,7-Diazaindene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2215,C1CN2CCCN2C1,InChI=1S/C6H12N2/c1-3-7-5-2-6-8(7)4-1/h1-6H2,pKb,6,not_stated,,E3bg,Uncertain,B147,,,"3a,6a-Diazaoctahydropentalene","['chemaxon_name1', 'manual_only_one']",2,,perrin,,B,, -perrin2216,c1ccc2[nH]ncc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)",pKaH1,1.22,20,"C=3x10-5, in aq. H2SO4 solutions",O6,Approximate,A8,,,1H-Indazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin2216,c1ccc2[nH]ncc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)",pKa1,14,20,"C=3x10-5, in aq. H2SO4 solutions",O6,Uncertain,A8,,,1H-Indazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,,H2SO4 -perrin2216,c1ccc2[nH]ncc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)",pKaH1,1.3,20,C=0.01,E3bg,Uncertain,A39,,,1H-Indazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2217,Nc1n[nH]c2ccccc12,"InChI=1S/C7H7N3/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H3,8,9,10)",pKaH1,3.12,20,C=0.01,E3bg,Approximate,A39,,,"1H-Indazole, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2218,Nc1cccc2[nH]ncc12,"InChI=1S/C7H7N3/c8-6-2-1-3-7-5(6)4-9-10-7/h1-4H,8H2,(H,9,10)",pKaH1,3.26,25,C=0.01,E3b,Approximate,S86,,,"1H-Indazole, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2219,Nc1ccc2[nH]ncc2c1,"InChI=1S/C7H7N3/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,8H2,(H,9,10)",pKaH1,5.12,25,C=0.01,E3b,Approximate,S86,,,"1H-Indazole, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2220,Nc1ccc2cn[nH]c2c1,"InChI=1S/C7H7N3/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,8H2,(H,9,10)",pKaH1,3.99,25,C=0.01,E3b,Approximate,S86,,,"1H-Indazole, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2221,Nc1cccc2cn[nH]c12,"InChI=1S/C7H7N3/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,8H2,(H,9,10)",pKaH1,3.02,25,C=0.01,E3b,Approximate,S86,,,"1H-Indazole, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2223,c1cnc2cccnc2c1,InChI=1S/C8H6N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1-6H,pKaH1,2.84,20,C=0.05,E3bg,Approximate,A50,,,"1,5-Naphthyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2224,Oc1ccnc2cccnc12,"InChI=1S/C8H6N2O/c11-7-3-5-9-6-2-1-4-10-8(6)7/h1-5H,(H,9,11)",pKaH1,2.81,20,"C=0.01 (K1), 0.005 (K2)",E3bg,Approximate,A40,,,"1,5-Naphthyridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2224,Oc1ccnc2cccnc12,"InChI=1S/C8H6N2O/c11-7-3-5-9-6-2-1-4-10-8(6)7/h1-5H,(H,9,11)",pKa1,10.03,20,"C=0.01 (K1), 0.005 (K2)",E3bg,Approximate,A40,,,"1,5-Naphthyridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2225,c1cnc2ccncc2c1,InChI=1S/C8H6N2/c1-2-7-6-9-5-3-8(7)10-4-1/h1-6H,pKaH1,3.76,20,C=0.003,E3bg,Approximate,A23,,,"1,6-Naphthyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2226,Oc1cncc2cccnc12,"InChI=1S/C8H6N2O/c11-7-5-9-4-6-2-1-3-10-8(6)7/h1-5,11H",pKaH1,4.05,20,"C=0.01 (K1), 0.005 (K2)",E3bg,Approximate,A40,,,"1,6-Naphthyridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2226,Oc1cncc2cccnc12,"InChI=1S/C8H6N2O/c11-7-5-9-4-6-2-1-3-10-8(6)7/h1-5,11H",pKa1,8.35,20,"C=0.01 (K1), 0.005 (K2)",E3bg,Approximate,A40,,,"1,6-Naphthyridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2227,O=[N+]([O-])c1cnc2ccncc2c1,InChI=1S/C8H5N3O2/c12-11(13)7-3-6-4-9-2-1-8(6)10-5-7/h1-5H,pKaH1,2.32,20,C=7 X10-5 06,O5,Approximate,A72,,,"1,6-Naphthyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2229,c1cnc2cnccc2c1,InChI=1S/C8H6N2/c1-2-7-3-5-9-6-8(7)10-4-1/h1-6H,pKaH1,3.61,20,C=0.005,E3bg,Approximate,A23,,,"1,7-Naphthyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2230,Oc1nccc2cccnc12,"InChI=1S/C8H6N2O/c11-8-7-6(3-5-10-8)2-1-4-9-7/h1-5H,(H,10,11)",pKaH1,2.53,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Uncertain,A40,,,"1,7-Naphthyridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2230,Oc1nccc2cccnc12,"InChI=1S/C8H6N2O/c11-8-7-6(3-5-10-8)2-1-4-9-7/h1-5H,(H,10,11)",pKa1,12.04,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Uncertain,A40,,,"1,7-Naphthyridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2231,c1cnc2ncccc2c1,InChI=1S/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1-6H,pKaH1,3.36,20,C=0.01,E3bg,Approximate,A31,,,"1,8-Naphthyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2233,c1ccc2cnncc2c1,InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H,pKaH1,3.43,5,C=0.013,E3bg,Approximate,A39,,,Phthalazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2233,c1ccc2cnncc2c1,InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H,pKaH1,3.47,20,C=0.005,E3bg,Approximate,A26,,,Phthalazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2233,c1ccc2cnncc2c1,InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H,pKaH1,3.47,20,C=0.005,O,,F39,,,Phthalazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2234,Nc1nncc2ccccc12,"InChI=1S/C8H7N3/c9-8-7-4-2-1-3-6(7)5-10-11-8/h1-5H,(H2,9,11)",pKaH1,6.57,20,C=0.007,E3bg,Approximate,A39,,,"phthalazine, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2235,Cn1ncc2ccccc2c1=O,"InChI=1S/C9H8N2O/c1-11-9(12)8-5-3-2-4-7(8)6-10-11/h2-6H,1H3",pKaH1,-4.3,20,"C=1.3x10-4, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"phthalazine, 1,2-dihydro-2-methyl-1-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2236,Cn1ncc2ccccc2c1=S,"InChI=1S/C9H8N2S/c1-11-9(12)8-5-3-2-4-7(8)6-10-11/h2-6H,1H3",pKaH1,-3.98,20,"C=4x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"phthalazine, 1,2-dihydro-2-methyl-1-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin2237,Oc1nncc2ccccc12,"InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)",pKaH1,-2,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"phthalazine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2237,Oc1nncc2ccccc12,"InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)",pKa1,11.99,20,C=0.01,E3bg,Approximate,A50,,,"phthalazine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2238,Sc1nncc2ccccc12,"InChI=1S/C8H6N2S/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)",pKaH1,-3.43,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"phthalazine, 1-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2238,Sc1nncc2ccccc12,"InChI=1S/C8H6N2S/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)",pKa1,9.99,20,C=0.001,E3bg,Approximate,A29,,,"phthalazine, 1-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2239,COc1nncc2ccccc12,"InChI=1S/C9H8N2O/c1-12-9-8-5-3-2-4-7(8)6-10-11-9/h2-6H,1H3",pKaH1,3.73,20,C=1.5x10-4,O5,Approximate,A29,,,"phthalazine, 1-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2240,Cc1nncc2ccccc12,"InChI=1S/C9H8N2/c1-7-9-5-3-2-4-8(9)6-10-11-7/h2-6H,1H3",pKaH1,4.37,20,C=0.005,E3bg,Approximate,A26,,,"phthalazine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2241,CSc1nncc2ccccc12,"InChI=1S/C9H8N2S/c1-12-9-8-5-3-2-4-7(8)6-10-11-9/h2-6H,1H3",pKaH1,3.44,20,C=2x10-5,O5,Approximate,A29,,,"phthalazine, 1-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2242,c1ccc(-c2nncc3ccccc23)cc1,InChI=1S/C14H10N2/c1-2-6-11(7-3-1)14-13-9-5-4-8-12(13)10-15-16-14/h1-10H,pKaH1,3.51,20,In 1% ethanol,O,,F39,,,"phthalazine, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,1% ethanol -perrin2243,COc1cc(=O)n2ccccc2n1,"InChI=1S/C9H8N2O2/c1-13-8-6-9(12)11-5-3-2-4-7(11)10-8/h2-6H,1H3",pKaH1,1.36,24,In aq. H2SO4 solutions,O6,Uncertain,K7,,,"pyrido[1,2-a]pyrimidine, 2-methoxy-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 -perrin2246,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH1,3.43,20,"C=0.07, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A39,, For pKs of some 4-substituted quinazolines in 50% ethanol see ref. K11,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2246,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH1,3.49,20,"C=0.004, equilibrium pK",E3bg,Approximate,O7,, For pKs of some 4-substituted quinazolines in 50% ethanol see ref. K11,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2246,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH1(predict),1.5,20,Predicted true value for quinazoline (assuming no covalent hydration),,Very uncertain,A26,, For pKs of some 4-substituted quinazolines in 50% ethanol see ref. K11,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2246,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH2(anhydrous),-5.5,20,"For ""anhydrous"" species, in aq. H2SO4 solutions",O6,Uncertain,A26,, For pKs of some 4-substituted quinazolines in 50% ethanol see ref. K11,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin2247,Nc1ncc2ccccc2n1,"InChI=1S/C8H7N3/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,10,11)",pKaH1,4.75,20,C=0.007,E3bg,Approximate,A20,,,"quinazoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2247,Nc1ncc2ccccc2n1,"InChI=1S/C8H7N3/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,10,11)",pKaH1,4.81,20,C=0.001,E3bg,Approximate,O7,,,"quinazoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2248,Nc1ncnc2ccccc12,"InChI=1S/C8H7N3/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H,(H2,9,10,11)",pKaH1,5.7,20,C=0.007,E3bg,Approximate,A39,,,"quinazoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2248,Nc1ncnc2ccccc12,"InChI=1S/C8H7N3/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H,(H2,9,10,11)",pKaH1,5.84,20,C=0.001,E3bg,Approximate,O7,,,"quinazoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2249,Nc1cccc2ncncc12,"InChI=1S/C8H7N3/c9-7-2-1-3-8-6(7)4-10-5-11-8/h1-5H,9H2",pKaH1,3.56,20,C=0.001,E3bg,Approximate,O7,,,"quinazoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2250,Nc1ccc2ncncc2c1,"InChI=1S/C8H7N3/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-5H,9H2",pKaH1,3.28,20,C=0.001,E3bg,Approximate,O7,,,"quinazoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2251,Nc1ccc2cncnc2c1,"InChI=1S/C8H7N3/c9-7-2-1-6-4-10-5-11-8(6)3-7/h1-5H,9H2",pKaH1,4.59,20,C=0.001,E3bg,Approximate,O7,,,"quinazoline, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2252,Nc1cccc2cncnc12,"InChI=1S/C8H7N3/c9-7-3-1-2-6-4-10-5-11-8(6)7/h1-5H,9H2",pKaH1,2.8,20,C=0.001,E3bg,Approximate,O7,,,"quinazoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2253,CC(C)(C)C1NC=Nc2ccccc21,"InChI=1S/C12H16N2/c1-12(2,3)11-9-6-4-5-7-10(9)13-8-14-11/h4-8,11H,1-3H3,(H,13,14)",pKaH1,9.36,20,C=0.005,E3bg,Approximate,A72,,,"quinazoline, 4-t-butyl-3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2254,Clc1ncc2ccccc2n1,InChI=1S/C8H5ClN2/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H,pKaH1,-1.6,20,C=2.5x10-5,O6,Uncertain,A71,,,"quinazoline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2255,Clc1cccc2ncncc12,InChI=1S/C8H5ClN2/c9-7-2-1-3-8-6(7)4-10-5-11-8/h1-5H,pKaH1,3.73,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2256,Clc1ccc2ncncc2c1,InChI=1S/C8H5ClN2/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-5H,pKaH1,3.53,20,"C=0.0025, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2257,Clc1ccc2cncnc2c1,InChI=1S/C8H5ClN2/c9-7-2-1-6-4-10-5-11-8(6)3-7/h1-5H,pKaH1,3.25,20,"C=4x10-6, equilibrium pK, cation hydrates covalently",O5,Approximate,A71,,,"quinazoline, 7-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2258,Clc1cccc2cncnc12,InChI=1S/C8H5ClN2/c9-7-3-1-2-6-4-10-5-11-8(6)7/h1-5H,pKaH1,3.28,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 8-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2259,Clc1cc(Cl)c2ncncc2c1,InChI=1S/C8H4Cl2N2/c9-6-1-5-3-11-4-12-8(5)7(10)2-6/h1-4H,pKaH1,3.02,20,"C=5x10-5, equilibrium pK, cation hydrates covalently",O5,Approximate,A71,,,"quinazoline, 6,8-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2260,CCN(CC)CCNc1ncnc2ccccc12,"InChI=1S/C14H20N4/c1-3-18(4-2)10-9-15-14-12-7-5-6-8-13(12)16-11-17-14/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,16,17)",pKaH1,7.6,,No details,E,Uncertain,G3,,,"quinazoline, 4-(2-diethylamino)ethylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2261,C1=Nc2ccccc2CN1,"InChI=1S/C8H8N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-4,6H,5H2,(H,9,10)",pKaH1,9.17,20,C=0.002,E3bg,Approximate,A26,,,"quinazoline, 3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2262,OC1NC=Nc2ccccc21,"InChI=1S/C8H8N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5,8,11H,(H,9,10)",pKaH1,7.77,20,"Rapid flow method, neutral molecule reverts quickly to quinazoline",O5,Uncertain,A27,,,"quinazoline, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2263,CN1Cc2ccccc2N=C1O,"InChI=1S/C9H10N2O/c1-11-6-7-4-2-3-5-8(7)10-9(11)12/h2-5H,6H2,1H3,(H,10,12)",pKaH1,7.26,20,C=2.5x10-4,O5,Approximate,B13,,,"quinazoline, 3,4-dihydro-2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2263,CN1Cc2ccccc2N=C1O,"InChI=1S/C9H10N2O/c1-11-6-7-4-2-3-5-8(7)10-9(11)12/h2-5H,6H2,1H3,(H,10,12)",pKaH2,>14.5,20,C=2.5x10-4,O7,Very uncertain,B13,,,"quinazoline, 3,4-dihydro-2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2264,CN1C=Nc2ccccc2C1O,"InChI=1S/C9H10N2O/c1-11-6-10-8-5-3-2-4-7(8)9(11)12/h2-6,9,12H,1H3",pKaH1,7.62,20,C=0.002,E3bg,Uncertain,A27,,,"quinazoline, 3,4-dihydro-4-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2265,CN1C(S)=NCc2ccccc21,"InChI=1S/C9H10N2S/c1-11-8-5-3-2-4-7(8)6-10-9(11)12/h2-5H,6H2,1H3,(H,10,12)",pKaH1,-2.36,20,In aq. H2SO4 solutions,O6,Uncertain,B13,,,"quinazoline, 1,4-dihydro-2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2265,CN1C(S)=NCc2ccccc21,"InChI=1S/C9H10N2S/c1-11-8-5-3-2-4-7(8)6-10-9(11)12/h2-5H,6H2,1H3,(H,10,12)",pKaH2,>14,20,In aq. H2SO4 solutions,O7,Very uncertain,B13,,,"quinazoline, 1,4-dihydro-2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2266,COC1c2ccccc2N=CN1C,"InChI=1S/C10H12N2O/c1-12-7-11-9-6-4-3-5-8(9)10(12)13-2/h3-7,10H,1-2H3",pKaH1,7.66,20,C=0.004,E3bg,Approximate,A72,,,"quinazoline, 3,4-dihydro-4-methoxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2267,CN1C=NCc2ccccc21,"InChI=1S/C9H10N2/c1-11-7-10-6-8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3",pKaH1,9.41,20,C=0.005,E3bg,Approximate,A26,,,"quinazoline, 1,4-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2268,CC1=Nc2ccccc2CN1,"InChI=1S/C9H10N2/c1-7-10-6-8-4-2-3-5-9(8)11-7/h2-5H,6H2,1H3,(H,10,11)",pKaH1,10.14,20,C=0.005,E3bg,Approximate,A26,,,"quinazoline, 3,4-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2269,CN1C=Nc2ccccc2C1,"InChI=1S/C9H10N2/c1-11-6-8-4-2-3-5-9(8)10-7-11/h2-5,7H,6H2,1H3",pKaH1,9.22,20,C=0.001,E3bg,Approximate,A26,,,"quinazoline, 3,4-dihydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2270,CC1NC=Nc2ccccc21,"InChI=1S/C9H10N2/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-7H,1H3,(H,10,11)",pKaH1,9.15,20,,O5,Approximate,A27,,,"quinazoline, 3,4-dihydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2271,Cn1cnc(=O)c2ccccc21,"InChI=1S/C9H8N2O/c1-11-6-10-9(12)7-4-2-3-5-8(7)11/h2-6H,1H3",pKaH1,3.15,20,C=4.5x10-5,O5,Approximate,A29,,,"quinazoline, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2272,Cn1cc2ccccc2nc1=O,"InChI=1S/C9H8N2O/c1-11-6-7-4-2-3-5-8(7)10-9(11)12/h2-6H,1H3",pKaH1,2.15,20,In aq. HCl solutions,O6,Approximate,B13,,,"quinazoline, 2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin2273,Cn1cnc2ccccc2c1=O,"InChI=1S/C9H8N2O/c1-11-6-10-8-5-3-2-4-7(8)9(11)12/h2-6H,1H3",pKaH1,2.18,20,"C=2.7x10-4, in aq. H2SO4 solutions",O6,Approximate,A29,,,"quinazoline, 3,4-dihydro-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2274,Cn1cnc(=S)c2ccccc21,"InChI=1S/C9H8N2S/c1-11-6-10-9(12)7-4-2-3-5-8(7)11/h2-6H,1H3",pKaH1,2.96,20,C=2.5x10-5,O5,Approximate,A29,,,"quinazoline, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2275,Cn1cnc2ccccc2c1=S,"InChI=1S/C9H8N2S/c1-11-6-10-8-5-3-2-4-7(8)9(11)12/h2-6H,1H3",pKaH1,1.22,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"quinazoline, 3,4-dihydro-3-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin2276,Oc1nc(O)c2ccccc2n1,"InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)",pKaH1,2.5,20,C=5x10-4,E3bg,Uncertain,A50,,,"quinazoline, 2,4-hydroxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2276,Oc1nc(O)c2ccccc2n1,"InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)",pKa1,9.78,20,C=5x10-4,E3bg,Approximate,A50,,,"quinazoline, 2,4-hydroxy-",['manual_no_smiles'],1,,perrin,,A,20 (assumed), -perrin2277,Cc1nc(C)c2ccccc2n1,"InChI=1S/C10H10N2/c1-7-9-5-3-4-6-10(9)12-8(2)11-7/h3-6H,1-2H3",pKaH1,3.58,20,"C=0.002, equilibrium pK, partial covalent hydration of cation",E3bg,Approximate,A26,,,"quinazoline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2278,Oc1ncc2ccccc2n1,"InChI=1S/C8H6N2O/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10,11)",pKaH1,1.3,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,"quinazoline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2278,Oc1ncc2ccccc2n1,"InChI=1S/C8H6N2O/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10,11)",pKa1,10.73,20,"C=2x10-4, buffer concn. 0.01M",O5,Approximate,A50,,,"quinazoline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2279,Oc1ncnc2ccccc12,"InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)",pKaH1,2.06,20,C=0.033,E3bg,Approximate,A50,,,"quinazoline, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2279,Oc1ncnc2ccccc12,"InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)",pKa1,9.87,20,C=0.033,E3bg,Approximate,A50,,,"quinazoline, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,A,, -perrin2280,Oc1cccc2ncncc12,"InChI=1S/C8H6N2O/c11-8-3-1-2-7-6(8)4-9-5-10-7/h1-5,11H",pKaH1,3.62,20,C=0.0025,E3bg,Approximate,A71,,,"quinazoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2280,Oc1cccc2ncncc12,"InChI=1S/C8H6N2O/c11-8-3-1-2-7-6(8)4-9-5-10-7/h1-5,11H",pKa1,7.41,20,C=0.0025,E3bg,Approximate,A71,,,"quinazoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2281,Oc1ccc2ncncc2c1,"InChI=1S/C8H6N2O/c11-7-1-2-8-6(3-7)4-9-5-10-8/h1-5,11H",pKaH1,3.1,20,C=0.005,E3bg,Approximate,A50,,,"quinazoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2281,Oc1ccc2ncncc2c1,"InChI=1S/C8H6N2O/c11-7-1-2-8-6(3-7)4-9-5-10-8/h1-5,11H",pKa1,8.21,20,C=0.005,E3bg,Approximate,A50,,,"quinazoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2282,Oc1ccc2cncnc2c1,"InChI=1S/C8H6N2O/c11-7-2-1-6-4-9-5-10-8(6)3-7/h1-5,11H",pKaH1,3.2,20,C=0.0025,E3bg,Approximate,A71,,,"quinazoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2282,Oc1ccc2cncnc2c1,"InChI=1S/C8H6N2O/c11-7-2-1-6-4-9-5-10-8(6)3-7/h1-5,11H",pKa1,7.39,20,C=0.0025,E3bg,Approximate,A71,,,"quinazoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2283,Oc1cccc2cncnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-9-5-10-8(6)7/h1-5,11H",pKaH1,3.37,20,"C=0.01(K1), 0.005(K2)",E3bg,Approximate,A40,,,"quinazoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2283,Oc1cccc2cncnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-9-5-10-8(6)7/h1-5,11H",pKa1,8.67,20,"C=0.01(K1), 0.005(K2)",E3bg,Approximate,A40,,,"quinazoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2283,Oc1cccc2cncnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-9-5-10-8(6)7/h1-5,11H",pKaH1,3.36,14,I=0.3(NaCl),O5,Uncertain,I12,,,"quinazoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,14+3, -perrin2283,Oc1cccc2cncnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-9-5-10-8(6)7/h1-5,11H",pKa1,8.54,14,I=0.3(NaCl),O5,Uncertain,I12,,,"quinazoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,14+3, -perrin2284,Cc1nc(C)c2cccc(O)c2n1,"InChI=1S/C10H10N2O/c1-6-8-4-3-5-9(13)10(8)12-7(2)11-6/h3-5,13H,1-2H3",pKaH1,3.79,14,I=0.3(NaCl),O5,Uncertain,I12,,,"quinazoline, 8-hydroxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,14+3, -perrin2284,Cc1nc(C)c2cccc(O)c2n1,"InChI=1S/C10H10N2O/c1-6-8-4-3-5-9(13)10(8)12-7(2)11-6/h3-5,13H,1-2H3",pKa1,9.41,14,I=0.3(NaCl),O5,Uncertain,I12,,,"quinazoline, 8-hydroxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,14+3, -perrin2285,Cc1ncnc2c(O)cccc12,"InChI=1S/C9H8N2O/c1-6-7-3-2-4-8(12)9(7)11-5-10-6/h2-5,12H,1H3",pKaH1,2.88,20,C=0.005 (K1) 0.002 (K2),E3bg,Approximate,A40,,,"quinazoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2285,Cc1ncnc2c(O)cccc12,"InChI=1S/C9H8N2O/c1-6-7-3-2-4-8(12)9(7)11-5-10-6/h2-5,12H,1H3",pKa1,8.77,20,C=0.005 (K1) 0.002 (K2),E3bg,Approximate,A40,,,"quinazoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2286,Sc1ncc2ccccc2n1,"InChI=1S/C8H6N2S/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10,11)",pKaH1,0.26,20,"C=3x10-6, in aq. H2SO4 solutions",O6,Approximate,A29,,,"quinazoline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2286,Sc1ncc2ccccc2n1,"InChI=1S/C8H6N2S/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10,11)",pKa1,8.18,20,C=3x10-5,O5,Approximate,A29,,,"quinazoline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2287,Sc1ncnc2ccccc12,"InChI=1S/C8H6N2S/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)",pKaH1,1.51,20,"C=4x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"quinazoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2287,Sc1ncnc2ccccc12,"InChI=1S/C8H6N2S/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)",pKa1,8.47,20,C=4x10-5,O5,Approximate,A29,,,"quinazoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), -perrin2288,COc1ncc2ccccc2n1,"InChI=1S/C9H8N2O/c1-12-9-10-6-7-4-2-3-5-8(7)11-9/h2-6H,1H3",pKaH1,1.31,20,C=0.02,E3bg,Uncertain,A50,,,"quinazoline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2289,COc1ncnc2ccccc12,"InChI=1S/C9H8N2O/c1-12-9-7-4-2-3-5-8(7)10-6-11-9/h2-6H,1H3",pKaH1,3.07,20,C=0.033,E3bg,Approximate,A40,,,"quinazoline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2290,COc1cccc2ncncc12,"InChI=1S/C9H8N2O/c1-12-9-4-2-3-8-7(9)5-10-6-11-8/h2-6H,1H3",pKaH1,3.39,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2291,COc1ccc2ncncc2c1,"InChI=1S/C9H8N2O/c1-12-8-2-3-9-7(4-8)5-10-6-11-9/h2-6H,1H3",pKaH1,2.83,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2292,COc1ccc2cncnc2c1,"InChI=1S/C9H8N2O/c1-12-8-3-2-7-5-10-6-11-9(7)4-8/h2-6H,1H3",pKaH1,2.87,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2293,COc1cccc2cncnc12,"InChI=1S/C9H8N2O/c1-12-8-4-2-3-7-5-10-6-11-9(7)8/h2-6H,1H3",pKaH1,3.49,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2294,Cc1ncc2ccccc2n1,"InChI=1S/C9H8N2/c1-7-10-6-8-4-2-3-5-9(8)11-7/h2-6H,1H3",pKaH1,4.5,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A26,,,"quinazoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2295,Cc1ncnc2ccccc12,"InChI=1S/C9H8N2/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-6H,1H3",pKaH1,2.44,20,"C=0.07, equilibrium pK partial covalent hydration of cation",E3bg,Approximate,A34,,,"quinazoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2295,Cc1ncnc2ccccc12,"InChI=1S/C9H8N2/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-6H,1H3",pKaH1,2.35,20,"True pK, for no hydration of cation",,Approximate,A26,,,"quinazoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2295,Cc1ncnc2ccccc12,"InChI=1S/C9H8N2/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-6H,1H3",pKaH2(anhydrous),-4.4,20,"For ""anhydrous"" species, in aq. H2SO4 solutions",O6,Uncertain,A26,,,"quinazoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin2296,Cc1cccc2ncncc12,"InChI=1S/C9H8N2/c1-7-3-2-4-9-8(7)5-10-6-11-9/h2-6H,1H3",pKaH1,3.61,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2297,Cc1ccc2ncncc2c1,"InChI=1S/C9H8N2/c1-7-2-3-9-8(4-7)5-10-6-11-9/h2-6H,1H3",pKaH1,3.39,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2298,Cc1ccc2cncnc2c1,"InChI=1S/C9H8N2/c1-7-2-3-8-5-10-6-11-9(8)4-7/h2-6H,1H3",pKaH1,3.15,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2299,Cc1cccc2cncnc12,"InChI=1S/C9H8N2/c1-7-3-2-4-8-5-10-6-11-9(7)8/h2-6H,1H3",pKaH1,3.18,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2300,CSc1ncc2ccccc2n1,"InChI=1S/C9H8N2S/c1-12-9-10-6-7-4-2-3-5-8(7)11-9/h2-6H,1H3",pKaH1,1.6,20,"C=2.5x10-5, in aq. H2SO4 solutions, equilibrium pK, cation hydrates covalently",O6,Approximate,A29,,,"quinazoline, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2301,CSc1ncnc2ccccc12,"InChI=1S/C9H8N2S/c1-12-9-7-4-2-3-5-8(7)10-6-11-9/h2-6H,1H3",pKaH1,2.97,20,"C=10-4, equilibrium pK partial covalent hydration of cation",O5,Approximate,A29,,,"quinazoline, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2302,O=[N+]([O-])c1cccc2ncncc12,InChI=1S/C8H5N3O2/c12-11(13)8-3-1-2-7-6(8)4-9-5-10-7/h1-5H,pKaH1,3.73,20,C=0.005,E3bg,Approximate,A71,,,"quinazoline, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2303,O=[N+]([O-])c1ccc2ncncc2c1,InChI=1S/C8H5N3O2/c12-11(13)7-1-2-8-6(3-7)4-9-5-10-8/h1-5H,pKaH1,4.16,20,C=0.0025,E3bg,Approximate,A71,,,"quinazoline, 6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2304,O=[N+]([O-])c1ccc2cncnc2c1,InChI=1S/C8H5N3O2/c12-11(13)7-2-1-6-4-9-5-10-8(6)3-7/h1-5H,pKaH1,4.03,,C=0.0025,E3bg,Approximate,A71,,,"quinazoline, 7-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2305,O=[N+]([O-])c1cccc2cncnc12,InChI=1S/C8H5N3O2/c12-11(13)7-3-1-2-6-4-9-5-10-8(6)7/h1-5H,pKaH1,3.98,20,C=0.0025,E3bg,Approximate,A71,,,"quinazoline, 8-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2306,c1ccc2c(c1)CNCN2,"InChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-4,9-10H,5-6H2",pKaH1,7.63,20,C=0.005,E3bg,Approximate,A26,,,"quinazoline, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2308,[O-][n+]1cnc2ccccc2c1,InChI=1S/C8H6N2O/c11-10-5-7-3-1-2-4-8(7)9-6-10/h1-6H,pKaH1,1.47,20,"C=7x10-5, in aq. HCl solutions",O6,Uncertain,A72,,,"quinazoline, 3-oxide-",['manual_no_smiles'],1,,perrin,,AH,,HCl -perrin2309,[O-][n+]1cnc2cc(Cl)ccc2c1,InChI=1S/C8H5ClN2O/c9-7-2-1-6-4-11(12)5-10-8(6)3-7/h1-5H,pKaH1,1.54,20,"C=5x10-5, in aq. solutions, left 30 min to come to equilibrium",O6,Approximate,A72,,,"quinazoline, 3-oxide, 7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2310,Cc1ccc2c(C)[n+]([O-])cnc2c1,"InChI=1S/C10H10N2O/c1-7-3-4-9-8(2)12(13)6-11-10(9)5-7/h3-6H,1-2H3",pKaH1,0.4,20,"C=10-4, in aq. solutions",O6,Approximate,A72,,,"quinazoline, 3-oxide, 4,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2311,COc1cccc2nc[n+]([O-])cc12,"InChI=1S/C9H8N2O2/c1-13-9-4-2-3-8-7(9)5-11(12)6-10-8/h2-6H,1H3",pKaH1,1.2,20,"C=8x10-5, in aq. solutions",O6,Approximate,A72,,,"quinazoline, 3-oxide, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2312,COc1ccc2nc[n+]([O-])cc2c1,"InChI=1S/C9H8N2O2/c1-13-8-2-3-9-7(4-8)5-11(12)6-10-9/h2-6H,1H3",pKaH1,0.58,20,"C=5x10-5, in aq. HCl solutions",O6,Approximate,A72,,,"quinazoline, 3-oxide, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin2313,COc1ccc2c[n+]([O-])cnc2c1,"InChI=1S/C9H8N2O2/c1-13-8-3-2-7-5-11(12)6-10-9(7)4-8/h2-6H,1H3",pKaH1,0.66,20,"C=10-4, readings taken immediately after preparing solutions",O6,Uncertain,A72,,,"quinazoline, 3-oxide, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2313,COc1ccc2c[n+]([O-])cnc2c1,"InChI=1S/C9H8N2O2/c1-13-8-3-2-7-5-11(12)6-10-9(7)4-8/h2-6H,1H3",pKaH1,0.96,20,"C=10-4, at equilibrium",O6,Uncertain,A72,,,"quinazoline, 3-oxide, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2314,COc1cccc2c[n+]([O-])cnc12,"InChI=1S/C9H8N2O2/c1-13-8-4-2-3-7-5-11(12)6-10-9(7)8/h2-6H,1H3",pKaH1,1.21,20,"C=2.5x10-5, in aq. HCl solutions",O6,Approximate,A72,,,"quinazoline, 3-oxide, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin2315,COc1ccc2c(C)[n+]([O-])cnc2c1,"InChI=1S/C10H10N2O2/c1-7-9-4-3-8(14-2)5-10(9)11-6-12(7)13/h3-6H,1-2H3",pKaH1,0.74,20,"C=5x10-5, in aq. HCl solutions",O6,Approximate,A72,,,"quinazoline, 3-oxide, 7-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin2316,COc1cccc2c(C)[n+]([O-])cnc12,"InChI=1S/C10H10N2O2/c1-7-8-4-3-5-9(14-2)10(8)11-6-12(7)13/h3-6H,1-2H3",pKaH1,0.02,20,"C=2.5x10-5, in aq. HCl solutions",O6,Approximate,A72,,,"quinazoline, 3-oxide, 8-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin2317,Cc1c2ccccc2nc[n+]1[O-],"InChI=1S/C9H8N2O/c1-7-8-4-2-3-5-9(8)10-6-11(7)12/h2-6H,1H3",pKaH1,0.06,20,In aq. HCl solutions,O6,Approximate,A72,,,"quinazoline, 3-oxide, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin2318,Cc1ccc2c[n+]([O-])cnc2c1,"InChI=1S/C9H8N2O/c1-7-2-3-8-5-11(12)6-10-9(8)4-7/h2-6H,1H3",pKaH1,1.03,20,"C=5x10-5, in aq. HCl solutions",O6,Approximate,A72,,,"quinazoline, 3-oxide, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin2319,c1ccc2nccnc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H,pKaH1,0.56,20,"C=5x10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,Quinoxaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin2319,c1ccc2nccnc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H,pKaH1,0.7,20,C=0.1,E3bg,Uncertain,A39,,,Quinoxaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2320,Nc1cnc2ccccc2n1,"InChI=1S/C8H7N3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,11)",pKaH1,3.93,20,C=0.007,E3bg,Approximate,A39,,,"quinoxaline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2320,Nc1cnc2ccccc2n1,"InChI=1S/C8H7N3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,11)",pKaH1,3.87,25,C=0.01,E3bg,Approximate,C23,,,"quinoxaline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2321,Nc1cccc2nccnc12,"InChI=1S/C8H7N3/c9-6-2-1-3-7-8(6)11-5-4-10-7/h1-5H,9H2",pKaH1,2.59,20,C=0.007,E3bg,Approximate,A39,,,"quinoxaline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2322,Nc1ccc2nccnc2c1,"InChI=1S/C8H7N3/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H,9H2",pKaH1,2.92,20,C=0.007,E3bg,Approximate,A39,,,"quinoxaline, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2323,NC(=O)c1cnc2ccccc2n1,"InChI=1S/C9H7N3O/c10-9(13)8-5-11-6-3-1-2-4-7(6)12-8/h1-5H,(H2,10,13)",pKaH1,-0.4,,No details,O,Uncertain,R29,,,"quinoxaline, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2324,Nc1nc2ccccc2nc1N,"InChI=1S/C8H8N4/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,9,11)(H2,10,12)",pKaH1,4.68,20,C=0.004,E3bg,Approximate,A39,,,"quinoxaline, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2325,Cc1nc2ccccc2n(C)c1=O,"InChI=1S/C10H10N2O/c1-7-10(13)12(2)9-6-4-3-5-8(9)11-7/h3-6H,1-2H3",pKaH1,0.51,20,"C=5x10-5, in aq. H2SO4 or HCl solutions",O6,Uncertain,C23,,,"quinoxaline, 1,2-dihydro-1,3-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+5,H2SO4 and HCl -perrin2326,Cn1c(=O)cnc2ccccc21,"InChI=1S/C9H8N2O/c1-11-8-5-3-2-4-7(8)10-6-9(11)12/h2-6H,1H3",pKaH1,-1.15,20,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,C23,,,"quinoxaline, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2327,Cn1c(=S)cnc2ccccc21,"InChI=1S/C9H8N2S/c1-11-8-5-3-2-4-7(8)10-6-9(11)12/h2-6H,1H3",pKaH1,-1.01,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"quinoxaline, 1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin2328,COc1nc2ccccc2nc1OC,"InChI=1S/C10H10N2O2/c1-13-9-10(14-2)12-8-6-4-3-5-7(8)11-9/h3-6H,1-2H3",pKaH1,-1.15,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,C23,,,"quinoxaline, 2,3-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,20+5,H2SO4 -perrin2329,CN(C)c1cnc2ccccc2n1,"InChI=1S/C10H11N3/c1-13(2)10-7-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3",pKaH1,3.69,25,"C=0.01, in 10% ethanol solution -Transcription note: pKa tabulated in parentheses i.e. (3.69)",E3bg,Uncertain,C23,,,"quinoxaline, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,ethanol -perrin2330,Oc1cnc2ccccc2n1,"InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)",pKaH1,-1.37,20,"C=0.003, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"quinoxaline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2330,Oc1cnc2ccccc2n1,"InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)",pKa1,9.1,20,"C=0.003, in aq. H2SO4 solutions",E3bg,Approximate,A3,,,"quinoxaline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,H2SO4 -perrin2330,Oc1cnc2ccccc2n1,"InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)",pKaH1,-1.38,20,"C=6X10-5, in aq. H2SO4 solutions",O6,Uncertain,C23,,,"quinoxaline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+5,H2SO4 -perrin2330,Oc1cnc2ccccc2n1,"InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)",pKa1,9.14,25,C=0.0025,E3bg,Approximate,C23,,,"quinoxaline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2331,Oc1cccc2nccnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H",pKaH1,0.9,20,C=0.01,E3bg,Uncertain,A40,,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2331,Oc1cccc2nccnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H",pKa1,8.68,20,C=0.01,E3bg,Approximate,A40,,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), -perrin2331,Oc1cccc2nccnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H",pKaH1,0.8,14,I=0.3(NaCl),O5,Uncertain,I12,,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,14+3, -perrin2331,Oc1cccc2nccnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H",pKa1,8.75,14,I=0.3(NaCl),O5,Uncertain,I12,,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,14+3, -perrin2331,Oc1cccc2nccnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H",pKaH1,2.15,,"C=0.014, no details",,Uncertain,F33,,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2331,Oc1cccc2nccnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H",pKa1,8.73,,"C=0.014, no details",,Uncertain,F33,,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2332,Oc1ccc2nccnc2c1,"InChI=1S/C8H6N2O/c11-6-1-2-7-8(5-6)10-4-3-9-7/h1-5,11H",pKaH1,1.4,20,"C=2X10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,"quinoxaline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2332,Oc1ccc2nccnc2c1,"InChI=1S/C8H6N2O/c11-6-1-2-7-8(5-6)10-4-3-9-7/h1-5,11H",pKa1,7.94,20,C=0.002,E3bg,Approximate,A50,,,"quinoxaline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2333,Cc1nc2ccccc2nc1O,"InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12)",pKaH1,0.48,20,"C=5x10-5, in aq. H2SO4 or HCl solutions",O6,Uncertain,C23,,,"quinoxaline, 2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+5,H2SO4 and HCl -perrin2333,Cc1nc2ccccc2nc1O,"InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12)",pKa1,9.9,25,C=0.0025,E3bg,Approximate,C23,,,"quinoxaline, 2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2334,Sc1cnc2ccccc2n1,"InChI=1S/C8H6N2S/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)",pKaH1,-1.24,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"quinoxaline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2334,Sc1cnc2ccccc2n1,"InChI=1S/C8H6N2S/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)",pKa1,7.2,20,C=2x10-4,O5,Approximate,A29,,,"quinoxaline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2334,Sc1cnc2ccccc2n1,"InChI=1S/C8H6N2S/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)",pKaH1,-1.11,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,C33,,,"quinoxaline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+5,H2SO4 -perrin2335,COc1cnc2ccccc2n1,"InChI=1S/C9H8N2O/c1-12-9-6-10-7-4-2-3-5-8(7)11-9/h2-6H,1H3",pKaH1,0.28,20,"C=5x10-5, in aq. H2SO4 or HCl solutions",O6,Uncertain,C23,,,"quinoxaline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,20+5,H2SO4 and HCl -perrin2336,COc1nc2ccccc2nc1C,"InChI=1S/C10H10N2O/c1-7-10(13-2)12-9-6-4-3-5-8(9)11-7/h3-6H,1-2H3",pKaH1,1.38,20,"C=5x10-5, in aq. H2SO4 or HCl solutions",O6,Uncertain,C23,,,"quinoxaline, 2-methoxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+5,H2SO4 and HCl -perrin2337,Cc1cnc2ccccc2n1,"InChI=1S/C9H8N2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-6H,1H3",pKaH1,0.95,20,C=0.1,E3bg,Uncertain,A34,,,"quinoxaline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2338,CNc1cnc2ccccc2n1,"InChI=1S/C9H9N3/c1-10-9-6-11-7-4-2-3-5-8(7)12-9/h2-6H,1H3,(H,10,12)",pKaH1,4.07,25,C=0.01,E3bg,Approximate,C23,,,"quinoxaline, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2339,CSc1cnc2ccccc2n1,"InChI=1S/C9H8N2S/c1-12-9-6-10-7-4-2-3-5-8(7)11-9/h2-6H,1H3",pKaH1,0.29,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,A29,,,"quinoxaline, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2339,CSc1cnc2ccccc2n1,"InChI=1S/C9H8N2S/c1-12-9-6-10-7-4-2-3-5-8(7)11-9/h2-6H,1H3",pKaH1,0.26,20,"C=5x10-5, in aq. H2SO4 or HCl solutions",O6,Uncertain,C23,,,"quinoxaline, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+5,H2SO4 and HCl -perrin2340,c1ccc2c(c1)NCCN2,"InChI=1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9-10H,5-6H2",pKaH1,4.84,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4",Approximate,C13,,,"quinoxaline, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2340,c1ccc2c(c1)NCCN2,"InChI=1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9-10H,5-6H2",pKaH2,2.11,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4",Approximate,C13,,,"quinoxaline, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2341,COc1ccc2c(c1)NCCN2,"InChI=1S/C9H12N2O/c1-12-7-2-3-8-9(6-7)11-5-4-10-8/h2-3,6,10-11H,4-5H2,1H3",pKaH1,5.26,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4",Approximate,C13,,,"quinoxaline, 1,2,3,4-tetrahydro-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2341,COc1ccc2c(c1)NCCN2,"InChI=1S/C9H12N2O/c1-12-7-2-3-8-9(6-7)11-5-4-10-8/h2-3,6,10-11H,4-5H2,1H3",pKaH2,1.93,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4",Approximate,C13,,,"quinoxaline, 1,2,3,4-tetrahydro-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2342,Cc1ccc2c(c1)NCCN2,"InChI=1S/C9H12N2/c1-7-2-3-8-9(6-7)11-5-4-10-8/h2-3,6,10-11H,4-5H2,1H3",pKaH1,4.97,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4",Approximate,C13,,,"quinoxaline, 1,2,3,4-tetrahydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2342,Cc1ccc2c(c1)NCCN2,"InChI=1S/C9H12N2/c1-7-2-3-8-9(6-7)11-5-4-10-8/h2-3,6,10-11H,4-5H2,1H3",pKaH2,2.03,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4",Approximate,C13,,,"quinoxaline, 1,2,3,4-tetrahydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2344,C1CN2CCN1CC2,InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2,pKaH1,8.19,20,"I=0.1, ""mixed"" constants",E3bg,Approximate,S30,,,Triethylenediamine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2344,C1CN2CCN1CC2,InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2,pKaH2,4.18,20,"I=0.1, ""mixed"" constants",E3bg,Approximate,S30,,,Triethylenediamine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2344,C1CN2CCN1CC2,InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2,pKaH1,8.8,25,From titration of 0.4M solution with HCl,,Uncertain,J8,,,Triethylenediamine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,0.4M -perrin2345,c1ccc2[nH]nnc2c1,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",pKaH1,1.6,20,C=0.05,E3bg,Uncertain,A39,,,Benzotriazole,['manual_inconsistent'],1,,perrin,,AH,, -perrin2345,c1ccc2[nH]nnc2c1,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",pKa1,8.64,20,C=0.05,E3bg,Approximate,A39,,,Benzotriazole,['manual_inconsistent'],1,,perrin,,A,, -perrin2345,c1ccc2[nH]nnc2c1,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",pKa1,8.2,not_stated,C=0.05,O5,Uncertain,F1,,,Benzotriazole,['manual_inconsistent'],1,,perrin,,A,, -perrin2347,c1cnc2nc[nH]c2c1,"InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)",pKaH1,3.92,20,C=0.01,E3bg,Approximate,M28,,,"1H-Imidazo[4,5-b]pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2347,c1cnc2nc[nH]c2c1,"InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)",pKa1,11.11,20,C=0.01,E3bg,Approximate,M28,,,"1H-Imidazo[4,5-b]pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2348,c1cc2[nH]cnc2cn1,"InChI=1S/C6H5N3/c1-2-7-3-6-5(1)8-4-9-6/h1-4H,(H,8,9)",pKaH1,6.1,,No details,,Uncertain,A48,,,"1H-Imidazo[4,5-c]pyridine",['manual_inconsistent'],1,,perrin,,AH,, -perrin2348,c1cc2[nH]cnc2cn1,"InChI=1S/C6H5N3/c1-2-7-3-6-5(1)8-4-9-6/h1-4H,(H,8,9)",pKa1,10.88,,No details,,Uncertain,A48,,,"1H-Imidazo[4,5-c]pyridine",['manual_inconsistent'],1,,perrin,,A,, -perrin2349,c1ccc2nncnc2c1,InChI=1S/C7H5N3/c1-2-4-7-6(3-1)8-5-9-10-7/h1-5H,pKaH1,-0.82,20,In aq. H2SO4 solutions,O6,Uncertain,A72,,,"1,2,4-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,H2SO4 -perrin2350,Oc1ncnc2cccnc12,"InChI=1S/C7H5N3O/c11-7-6-5(9-4-10-7)2-1-3-8-6/h1-4H,(H,9,10,11)",pKaH1,<2,20,C=0.01,E3bg,Uncertain,A40,,,"1,3,5-Triazanaphthalene, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2350,Oc1ncnc2cccnc12,"InChI=1S/C7H5N3O/c11-7-6-5(9-4-10-7)2-1-3-8-6/h1-4H,(H,9,10,11)",pKa1,8.98,20,C=0.009,E3bg,Approximate,A40,,,"1,3,5-Triazanaphthalene, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2351,Oc1ncc2cccnc2n1,"InChI=1S/C7H5N3O/c11-7-9-4-5-2-1-3-8-6(5)10-7/h1-4H,(H,8,9,10,11)",pKaH1,1.81,20,C=0.005,E3bg,Uncertain,A41,,,"1,3,8-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2351,Oc1ncc2cccnc2n1,"InChI=1S/C7H5N3O/c11-7-9-4-5-2-1-3-8-6(5)10-7/h1-4H,(H,8,9,10,11)",pKa1,10.06,20,"C=0.0025, equilibrium pK, covalent hydration occurs",E3bg,Approximate,A41,,,"1,3,8-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2352,c1cnc2nccnc2c1,InChI=1S/C7H5N3/c1-2-6-7(9-3-1)10-5-4-8-6/h1-5H,pKaH1,1.2,20,C=0.05,E3bg,Uncertain,A50,,,"1,4,5-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2353,Nc1ccc2nccnc2n1,"InChI=1S/C7H6N4/c8-6-2-1-5-7(11-6)10-4-3-9-5/h1-4H,(H2,8,10,11)",pKaH1,4.25,20,C=2x10-5,O5,Approximate,B13,,,"1,4,5-Triazanaphthalene, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2353,Nc1ccc2nccnc2n1,"InChI=1S/C7H6N4/c8-6-2-1-5-7(11-6)10-4-3-9-5/h1-4H,(H2,8,10,11)",pKaH2,< -2,20,C=2x10-5,O6,Uncertain,B13,,,"1,4,5-Triazanaphthalene, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2354,OC1=Nc2cccnc2NC1,"InChI=1S/C7H7N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-3H,4H2,(H,8,9)(H,10,11)",pKaH1,5.24,20,C=5x10-5,O5,Approximate,B13,,,"1,4,5-Triazanaphthalene, 3,4-dihydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2354,OC1=Nc2cccnc2NC1,"InChI=1S/C7H7N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-3H,4H2,(H,8,9)(H,10,11)",pKa1,12.11,20,"C=7x10-5, in aq. KOH solutions",O7,Approximate,B13,,,"1,4,5-Triazanaphthalene, 3,4-dihydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,KOH -perrin2355,Oc1nc2cccnc2nc1O,"InChI=1S/C7H5N3O2/c11-6-7(12)10-5-4(9-6)2-1-3-8-5/h1-3H,(H,9,11)(H,8,10,12)",pKaH1,0.1,20,C=6x10-5 in aq. HCl solutions,O6,Approximate,B13,,,"1,4,5-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin2355,Oc1nc2cccnc2nc1O,"InChI=1S/C7H5N3O2/c11-6-7(12)10-5-4(9-6)2-1-3-8-5/h1-3H,(H,9,11)(H,8,10,12)",pKa1,8.49,20,C=3x10-5,O5,Approximate,B13,,,"1,4,5-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2355,Oc1nc2cccnc2nc1O,"InChI=1S/C7H5N3O2/c11-6-7(12)10-5-4(9-6)2-1-3-8-5/h1-3H,(H,9,11)(H,8,10,12)",pKa2,11.86,20,"C=2.5X10-5, in aq. KOH solutions",O7,Approximate,B13,,,"1,4,5-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,KOH -perrin2356,Oc1cnc2ncccc2n1,"InChI=1S/C7H5N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-4H,(H,10,11)",pKaH1,2.7,20,C=1.7x10-5,O5,Approximate,B13,,,"1,4,5-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2356,Oc1cnc2ncccc2n1,"InChI=1S/C7H5N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-4H,(H,10,11)",pKa1,7.88,20,C=1.7x10-5,O5,Approximate,B13,,,"1,4,5-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2357,Oc1cnc2cccnc2n1,"InChI=1S/C7H5N3O/c11-6-4-9-5-2-1-3-8-7(5)10-6/h1-4H,(H,8,10,11)",pKaH1,0.12,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,A25,,,"1,4,5-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2357,Oc1cnc2cccnc2n1,"InChI=1S/C7H5N3O/c11-6-4-9-5-2-1-3-8-7(5)10-6/h1-4H,(H,8,10,11)",pKa1,8.03,20,C=0.01,E3bg,Approximate,A25,,,"1,4,5-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2358,Oc1ccnc2nccnc12,"InChI=1S/C7H5N3O/c11-5-1-2-9-7-6(5)8-3-4-10-7/h1-4H,(H,9,10,11)",pKaH1,0.6,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,"1,4,5-Triazanaphthalene, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2358,Oc1ccnc2nccnc12,"InChI=1S/C7H5N3O/c11-5-1-2-9-7-6(5)8-3-4-10-7/h1-4H,(H,9,10,11)",pKa1,8.81,20,C=0.01,E3bg,Approximate,A40,,,"1,4,5-Triazanaphthalene, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2359,c1cc2nccnc2cn1,InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H,pKaH1,3.05,20,True pK by rapid titration of neutral solution,E3bg,Approximate,P25,,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,neutral -perrin2359,c1cc2nccnc2cn1,InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H,pKaH(eq),4.6,20,"Equilibrium pK, cation covalently hydrated",E3bg,Approximate,P25,,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2359,c1cc2nccnc2cn1,InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H,pKaH1(hydrated),8.5,20,pK of covalently hydrated species obtained by rapid titration,E3bg,Approximate,P25,,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2359,c1cc2nccnc2cn1,InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H,pKaH1,2.5,20,pK on rapid titration of neutral solution,E3bg,Uncertain,A48,,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,neutral -perrin2359,c1cc2nccnc2cn1,InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H,pKaH(eq),4.52,20,Equilibrium pK,E3bg,Approximate,A48,,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2359,c1cc2nccnc2cn1,InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H,pKaH(neut),8.53,20,pK for rapid neutralization of acid solutions,E3bg,Approximate,A48,,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2360,OC1=Nc2cnccc2NC1,"InChI=1S/C7H7N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-3,9H,4H2,(H,10,11)",pKaH1,7.92,20,C=5x10-5,O5,Approximate,B13,,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2360,OC1=Nc2cnccc2NC1,"InChI=1S/C7H7N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-3,9H,4H2,(H,10,11)",pKa1,12.13,20,"C=5x10-5, in aq. KOH solutions",O7,Approximate,B13,,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,KOH -perrin2360,OC1=Nc2cnccc2NC1,"InChI=1S/C7H7N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-3,9H,4H2,(H,10,11)",pKaH1,7.96,20,C=6x10-5,O5,Approximate,A25,,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2360,OC1=Nc2cnccc2NC1,"InChI=1S/C7H7N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-3,9H,4H2,(H,10,11)",pKa1,12.24,20,"C=4x10-5, in aq. KOH solutions",O7,Approximate,A25,,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,KOH -perrin2361,CC1Nc2ccncc2N=C1O,"InChI=1S/C8H9N3O/c1-5-8(12)11-7-4-9-3-2-6(7)10-5/h2-5,10H,1H3,(H,11,12)",pKaH1,7.85,20,C=1.7x10-5,O5,Approximate,B13,,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2361,CC1Nc2ccncc2N=C1O,"InChI=1S/C8H9N3O/c1-5-8(12)11-7-4-9-3-2-6(7)10-5/h2-5,10H,1H3,(H,11,12)",pKa1,12.28,20,C=1.7x10-5,O5,Approximate,B13,,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2362,Oc1nc2ccncc2nc1O,"InChI=1S/C7H5N3O2/c11-6-7(12)10-5-3-8-2-1-4(5)9-6/h1-3H,(H,9,11)(H,10,12)",pKaH1,1.37,20,"C=7x10-5, in aq. solutions",O6,Approximate,A25,,,"1,4,6-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2362,Oc1nc2ccncc2nc1O,"InChI=1S/C7H5N3O2/c11-6-7(12)10-5-3-8-2-1-4(5)9-6/h1-3H,(H,9,11)(H,10,12)",pKa1,8.08,20,C=5-7x10-5,O5,Approximate,A25,,,"1,4,6-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2362,Oc1nc2ccncc2nc1O,"InChI=1S/C7H5N3O2/c11-6-7(12)10-5-3-8-2-1-4(5)9-6/h1-3H,(H,9,11)(H,10,12)",pKa2,13.5,20,C=5-7x10-5,O5,Uncertain,A25,,,"1,4,6-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), -perrin2363,Oc1cnc2cnccc2n1,"InChI=1S/C7H5N3O/c11-7-4-9-6-3-8-2-1-5(6)10-7/h1-4H,(H,10,11)",pKaH1,3.76,20,C=7x10-5,O5,Approximate,A25,,,"1,4,6-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2363,Oc1cnc2cnccc2n1,"InChI=1S/C7H5N3O/c11-7-4-9-6-3-8-2-1-5(6)10-7/h1-4H,(H,10,11)",pKa1,7.9,20,C=7x10-5,O5,Approximate,A25,,,"1,4,6-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2364,Oc1nccc2nccnc12,"InChI=1S/C7H5N3O/c11-7-6-5(1-2-10-7)8-3-4-9-6/h1-4H,(H,10,11)",pKaH1,-0.78,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"1,4,6-Triazanaphthalene, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2364,Oc1nccc2nccnc12,"InChI=1S/C7H5N3O/c11-7-6-5(1-2-10-7)8-3-4-9-6/h1-4H,(H,10,11)",pKa1,11.08,20,C=0.01,E3bg,Approximate,A40,,,"1,4,6-Triazanaphthalene, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2365,Cc1nc2ccncc2nc1O,"InChI=1S/C8H7N3O/c1-5-8(12)11-7-4-9-3-2-6(7)10-5/h2-4H,1H3,(H,11,12)",pKaH1,4.57,20,,O5,Approximate,B13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2365,Cc1nc2ccncc2nc1O,"InChI=1S/C8H7N3O/c1-5-8(12)11-7-4-9-3-2-6(7)10-5/h2-4H,1H3,(H,11,12)",pKa1,8.33,20,,O5,Approximate,B13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2366,c1cnc2ncncc2n1,InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H,pKaH1,4.05,20,"C=0.05, (equilibrium, cation is covalently hydrated)",E3bg,Approximate,A31,,,Pteridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2366,c1cnc2ncncc2n1,InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H,pKaH1,4.09,not_stated,"(Equilibrium pK), in 0.02M acetate buffers",O5,Uncertain,D29,,,Pteridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2366,c1cnc2ncncc2n1,InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H,pKa1,11.9,20,"Equilibrium pK due to formation of 3,4-dihydro-4-hydroxy-pteridine",O5,Approximate,P23,,,Pteridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2367,CC(=O)Nc1ncc2nccnc2n1,"InChI=1S/C8H7N5O/c1-5(14)12-8-11-4-6-7(13-8)10-3-2-9-6/h2-4H,1H3,(H,10,11,12,13,14)",pKaH1,2.63,20,"C=0.02, sensitive to acids",E3bg,Approximate,A34,,,"pteridine, 2-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2368,CC(=O)Nc1ncnc2nccnc12,"InChI=1S/C8H7N5O/c1-5(14)13-8-6-7(11-4-12-8)10-3-2-9-6/h2-4H,1H3,(H,10,11,12,13,14)",pKaH1,1.21,20,C=0.1,E3bg,Approximate,A34,,,"pteridine, 4-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2369,COc1nc(NC(C)=O)nc2nccnc12,"InChI=1S/C9H9N5O2/c1-5(15)12-9-13-7-6(8(14-9)16-2)10-3-4-11-7/h3-4H,1-2H3,(H,11,12,13,14,15)",pKaH1,1.95,20,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P28,,,"pteridine, 2-acetamido-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2370,CC(=O)CC1Nc2ncncc2N=C1O,"InChI=1S/C9H10N4O2/c1-5(14)2-6-9(15)13-7-3-10-4-11-8(7)12-6/h3-4,6H,2H2,1H3,(H,13,15)(H,10,11,12)",pKaH1,4.69,20,C=0.005,O5,Approximate,A25,,,"pteridine, 7-acetonyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2370,CC(=O)CC1Nc2ncncc2N=C1O,"InChI=1S/C9H10N4O2/c1-5(14)2-6-9(15)13-7-3-10-4-11-8(7)12-6/h3-4,6H,2H2,1H3,(H,13,15)(H,10,11,12)",pKa1,10.81,20,C=0.005,E3bg,Approximate,A25,,,"pteridine, 7-acetonyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2371,CC(=O)N1CCN(Cc2ccccc2)c2ncnc(C)c21,"InChI=1S/C16H18N4O/c1-12-15-16(18-11-17-12)19(8-9-20(15)13(2)21)10-14-6-4-3-5-7-14/h3-7,11H,8-10H2,1-2H3",pKaH1,5.45,20,,O5,Approximate,B106,,,"pteridine, 5-acetyl-8-benzyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2372,CC(=O)N1CCNc2ncnc(C)c21,"InChI=1S/C9H12N4O/c1-6-8-9(12-5-11-6)10-3-4-13(8)7(2)14/h5H,3-4H2,1-2H3,(H,10,11,12)",pKaH1,5.23,20,C=0.01,E3bg,Approximate,B106,,,"pteridine, 5-acetyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2373,Nc1ncc2nccnc2n1,"InChI=1S/C6H5N5/c7-6-10-3-4-5(11-6)9-2-1-8-4/h1-3H,(H2,7,9,10,11)",pKaH1,4.26,20,"C=0.01 (equilibrium pK, cation is covalently hydrated)",E3bg,Approximate,A31,,,"pteridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2373,Nc1ncc2nccnc2n1,"InChI=1S/C6H5N5/c7-6-10-3-4-5(11-6)9-2-1-8-4/h1-3H,(H2,7,9,10,11)",pKaH1,4.326,not_stated,In 0.02M acetate buffers,O5,Uncertain,D29,,,"pteridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2374,Nc1ncnc2nccnc12,"InChI=1S/C6H5N5/c7-5-4-6(11-3-10-5)9-2-1-8-4/h1-3H,(H2,7,9,10,11)",pKaH1,3.54,20,"C=0.005, equilibrium covalent hydration occurs",E3bg,Approximate,A31,,,"pteridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2374,Nc1ncnc2nccnc12,"InChI=1S/C6H5N5/c7-5-4-6(11-3-10-5)9-2-1-8-4/h1-3H,(H2,7,9,10,11)",pKaH2,>14,20,Equilibrium pK due to covalent hydration,E3bg,Uncertain,A31,,,"pteridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2374,Nc1ncnc2nccnc12,"InChI=1S/C6H5N5/c7-5-4-6(11-3-10-5)9-2-1-8-4/h1-3H,(H2,7,9,10,11)",pKaH1,3.454,not_stated,In 0.02M acetate buffers,O5,Uncertain,D29,,,"pteridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2375,Nc1cnc2ncncc2n1,"InChI=1S/C6H5N5/c7-5-2-9-6-4(11-5)1-8-3-10-6/h1-3H,(H2,7,11)",pKaH1,4.13,20,C=0.005,E3bg,Approximate,A32,,,"pteridine, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2376,Nc1cnc2cncnc2n1,"InChI=1S/C6H5N5/c7-5-2-9-4-1-8-3-10-6(4)11-5/h1-3H,(H2,7,8,10,11)",pKaH1,2.2,20,C=0.01,E3bg,Approximate,J1a,,,"pteridine, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2377,Nc1nc(OCc2ccccc2)c2nccnc2n1,"InChI=1S/C13H11N5O/c14-13-17-11-10(15-6-7-16-11)12(18-13)19-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,14,16,17,18)",pKaH1,3.59,not_stated,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P29,,,"pteridine, 2-amino-4-benzoxy-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2378,Cc1nc2nc(N)nc(OCc3ccccc3)c2nc1C,"InChI=1S/C15H15N5O/c1-9-10(2)18-13-12(17-9)14(20-15(16)19-13)21-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,16,18,19,20)",pKaH1,3.9,not_stated,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P29,,,"pteridine, 2-amino-4-benzoxy-6,7-dimethyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2379,Cn1ccnc2c(N)nc(=N)nc1-2,"InChI=1S/C7H8N6/c1-13-3-2-10-4-5(8)11-7(9)12-6(4)13/h2-3H,1H3,(H3,8,9,11)",pKaH1,8.84,20,,O5,Approximate,B123,,,"pteridine, 4-amino-2,8-dihydro-2-imino-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2380,Cc1nc2c(N)nc(=N)n(C)c2nc1C,"InChI=1S/C9H12N6/c1-4-5(2)13-8-6(12-4)7(10)14-9(11)15(8)3/h1-3H3,(H3,10,11,14)",pKaH1,11.86,20,,O5,Approximate,B123,,,"pteridine, 4-amino-1,2-dihydro-2-imino-1,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2381,Cn1c(N)nc(=O)c2nccnc21,"InChI=1S/C7H7N5O/c1-12-5-4(9-2-3-10-5)6(13)11-7(12)8/h2-3H,1H3,(H2,8,11,13)",pKaH1,2.8,20,C=0.005,E3bg,Approximate,B123,,,"pteridine, 2-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2381,Cn1c(N)nc(=O)c2nccnc21,"InChI=1S/C7H7N5O/c1-12-5-4(9-2-3-10-5)6(13)11-7(12)8/h2-3H,1H3,(H2,8,11,13)",pKaH1,2.86,20,"I not stated, may not be thermodynamic constant",E or O,Uncertain,B123,,,"pteridine, 2-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2382,Cn1c(N)nc2nccnc2c1=O,"InChI=1S/C7H7N5O/c1-12-6(13)4-5(11-7(12)8)10-3-2-9-4/h2-3H,1H3,(H2,8,10,11)",pKaH1,2.21,20,"I not stated, may not be thermodynamic constant",O5,Approximate,B102,,,"pteridine, 2-amino-3,4-dihydro-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2382,Cn1c(N)nc2nccnc2c1=O,"InChI=1S/C7H7N5O/c1-12-6(13)4-5(11-7(12)8)10-3-2-9-4/h2-3H,1H3,(H2,8,10,11)",pKaH1,2.18,,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P28,,,"pteridine, 2-amino-3,4-dihydro-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2383,Cn1ccnc2c(=O)nc(N)nc1-2,"InChI=1S/C7H7N5O/c1-12-3-2-9-4-5(12)10-7(8)11-6(4)13/h2-3H,1H3,(H2,8,11,13)",pKaH1,5.4,20,C=0.005,E3bg,Approximate,B123,,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2383,Cn1ccnc2c(=O)nc(N)nc1-2,"InChI=1S/C7H7N5O/c1-12-3-2-9-4-5(12)10-7(8)11-6(4)13/h2-3H,1H3,(H2,8,11,13)",pKa1,11.5,20,C=0.005,E3bg,Uncertain,B123,,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2384,Cn1c(=O)cnc2cnc(N)nc21,"InChI=1S/C7H7N5O/c1-12-5(13)3-9-4-2-10-7(8)11-6(4)12/h2-3H,1H3,(H2,8,10,11)",pKaH1,2.05,20,,O6,Approximate,P31,,,"pteridine, 2-amino-7,8-dihydro-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2385,Cn1c(=O)nc(N)c2nccnc21,"InChI=1S/C7H7N5O/c1-12-6-4(9-2-3-10-6)5(8)11-7(12)13/h2-3H,1H3,(H2,8,11,13)",pKaH1,2.94,20,C=0.0025,E3bg,Approximate,B123,,,"pteridine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2385,Cn1c(=O)nc(N)c2nccnc21,"InChI=1S/C7H7N5O/c1-12-6-4(9-2-3-10-6)5(8)11-7(12)13/h2-3H,1H3,(H2,8,11,13)",pKa1,12,20,C=0.0025,E3bg,Uncertain,B123,,,"pteridine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2386,Cc1nc2c(=O)nc(N)n(C)c2nc1C,"InChI=1S/C9H11N5O/c1-4-5(2)12-7-6(11-4)8(15)13-9(10)14(7)3/h1-3H3,(H2,10,13,15)",pKaH1,3.2,,No details,O,Uncertain,A66,,,"pteridine, 2-amino-1,4-dihydro-1,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2387,Cc1nc2nc(N)n(C)c(=O)c2nc1C,"InChI=1S/C9H11N5O/c1-4-5(2)12-7-6(11-4)8(15)14(3)9(10)13-7/h1-3H3,(H2,10,12,13)",pKaH1,2.6,,No details,O,Uncertain,A66,,,"pteridine, 2-amino-3,4-dihydro-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2388,Cc1nc2c(=O)nc(N)nc-2n(C)c1C,"InChI=1S/C9H11N5O/c1-4-5(2)14(3)7-6(11-4)8(15)13-9(10)12-7/h1-3H3,(H2,10,13,15)",pKaH1,6.08,20,C=0.005,E3bg,Approximate,B123,,,"pteridine, 2-amino-4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2388,Cc1nc2c(=O)nc(N)nc-2n(C)c1C,"InChI=1S/C9H11N5O/c1-4-5(2)14(3)7-6(11-4)8(15)13-9(10)12-7/h1-3H3,(H2,10,13,15)",pKa1,12.01,20,C=0.005,O5,Approximate,B123,,,"pteridine, 2-amino-4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2389,Cc1nc2c(N)nc(=O)n(C)c2nc1C,"InChI=1S/C9H11N5O/c1-4-5(2)12-8-6(11-4)7(10)13-9(15)14(8)3/h1-3H3,(H2,10,13,15)",pKaH1,3.62,20,,O5,Approximate,B123,,,"pteridine, 4-amino-1,2-dihydro-1,6,7-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2390,Nc1nc(O)c2nc(O)cnc2n1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)",pKaH1,1.6,20,C=5x10-5,O6,Uncertain,A33,,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2390,Nc1nc(O)c2nc(O)cnc2n1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)",pKa1(anhydrous),6.59,20,"""Anhydrous"" species",E3bg,Approximate,I3,,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2390,Nc1nc(O)c2nc(O)cnc2n1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)",pKa2(anhydrous),9.31,20,"""Anhydrous"" species",E3bg,Approximate,I3,,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2390,Nc1nc(O)c2nc(O)cnc2n1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)",pKa1,6.88,20,"Equilibrium pKs, partial covalent hydration",E3bg,Approximate,I3,,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2390,Nc1nc(O)c2nc(O)cnc2n1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)",pKa2,9.32,20,"Equilibrium pKs, partial covalent hydration",E3bg,Approximate,I3,,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2390,Nc1nc(O)c2nc(O)cnc2n1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)",pKa1(hydrated),8.65,20,Covalently hydrated species,E3bg,Uncertain,I3,,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2390,Nc1nc(O)c2nc(O)cnc2n1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)",pKa2(hydrated),9.99,20,Covalently hydrated species,E3bg,Uncertain,I3,,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2391,Cc1cnc2nc(N)nc(C)c2n1,"InChI=1S/C8H9N5/c1-4-3-10-7-6(11-4)5(2)12-8(9)13-7/h3H,1-2H3,(H2,9,10,12,13)",pKaH1,2.66,20,C=10-4,O5,Approximate,A42,,,"pteridine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2392,Cc1cnc2c(C)nc(N)nc2n1,"InChI=1S/C8H9N5/c1-4-3-10-6-5(2)12-8(9)13-7(6)11-4/h3H,1-2H3,(H2,9,11,12,13)",pKaH1,2.59,20,C=10-4,O5,Approximate,A42,,,"pteridine, 2-amino-4,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2393,Cc1nc2cnc(N)nc2nc1C,"InChI=1S/C8H9N5/c1-4-5(2)12-7-6(11-4)3-10-8(9)13-7/h3H,1-2H3,(H2,9,10,12,13)",pKaH1,3.39,20,"C=0.0025, equilibrium pK, cation is partially covalently hydrated",E3bg,Approximate,A42,,,"pteridine, 2-amino-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2394,Cc1nc2ncnc(N)c2nc1C,"InChI=1S/C8H9N5/c1-4-5(2)13-8-6(12-4)7(9)10-3-11-8/h3H,1-2H3,(H2,9,10,11,13)",pKaH1,3.78,20,C=0.0025,E3bg,Approximate,B122,,,"pteridine, 4-amino-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2395,Cc1nc2nc(N)nc(O)c2nc1C,"InChI=1S/C8H9N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h1-2H3,(H3,9,11,12,13,14)",pKaH1,2.6,,No details,O,Uncertain,A66,,,"pteridine, 2-amino-4-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2396,Nc1nc(O)c2nccnc2n1,"InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)",pKaH1,2.27,20,"C=2x10-5 (K1), 4x10-5 (K2)",O5,Approximate,A33,,,"pteridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2396,Nc1nc(O)c2nccnc2n1,"InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)",pKa1,7.96,20,"C=2x10-5 (K1), 4x10-5 (K2)",O5,Approximate,A33,,,"pteridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2396,Nc1nc(O)c2nccnc2n1,"InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)",pKaH1,2.2,20,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P28,,,"pteridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2396,Nc1nc(O)c2nccnc2n1,"InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)",pKa1,7.86,20,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P28,,,"pteridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2397,Nc1ncc2ncc(O)nc2n1,"InChI=1S/C6H5N5O/c7-6-9-1-3-5(11-6)10-4(12)2-8-3/h1-2H,(H3,7,9,10,11,12)",pKaH1,1.5,20,,O5,Uncertain,P31,,,"pteridine, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2397,Nc1ncc2ncc(O)nc2n1,"InChI=1S/C6H5N5O/c7-6-9-1-3-5(11-6)10-4(12)2-8-3/h1-2H,(H3,7,9,10,11,12)",pKa1,7.5,20,,O5,Uncertain,P31,,,"pteridine, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2398,Nc1nc(O)nc2nccnc12,"InChI=1S/C6H5N5O/c7-4-3-5(9-2-1-8-3)11-6(12)10-4/h1-2H,(H3,7,9,10,11,12)",pKaH1,2.95,20,C=0.002,O5,Approximate,B123,,,"pteridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2398,Nc1nc(O)nc2nccnc12,"InChI=1S/C6H5N5O/c7-4-3-5(9-2-1-8-3)11-6(12)10-4/h1-2H,(H3,7,9,10,11,12)",pKaH1,3.19,20,C=0.002,E3bg,Uncertain,A33,,,"pteridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2398,Nc1nc(O)nc2nccnc12,"InChI=1S/C6H5N5O/c7-4-3-5(9-2-1-8-3)11-6(12)10-4/h1-2H,(H3,7,9,10,11,12)",pKa1,9.99,20,C=0.002,E3bg,Approximate,A33,,,"pteridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2399,Cc1nc2nc(O)nc(N)c2nc1C,"InChI=1S/C8H9N5O/c1-3-4(2)11-7-5(10-3)6(9)12-8(14)13-7/h1-2H3,(H3,9,11,12,13,14)",pKaH1,3.45,20,,O5,Approximate,B123,,,"pteridine, 4-amino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2399,Cc1nc2nc(O)nc(N)c2nc1C,"InChI=1S/C8H9N5O/c1-3-4(2)11-7-5(10-3)6(9)12-8(14)13-7/h1-2H3,(H3,9,11,12,13,14)",pKa1,10.73,20,,O5,Approximate,B123,,,"pteridine, 4-amino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2400,CC(C)Oc1nc(N)nc2nccnc12,"InChI=1S/C9H11N5O/c1-5(2)15-8-6-7(12-4-3-11-6)13-9(10)14-8/h3-5H,1-2H3,(H2,10,12,13,14)",pKaH1,3.67,20,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P29,,,"pteridine, 2-amino-4-isopropoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2401,Cc1nc2nc(N)nc(OC(C)C)c2nc1C,"InChI=1S/C11H15N5O/c1-5(2)17-10-8-9(15-11(12)16-10)14-7(4)6(3)13-8/h5H,1-4H3,(H2,12,14,15,16)",pKaH1,4.34,20,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P29,,,"pteridine, 2-amino-4-isopropoxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2402,COc1nc(N)nc2nccnc12,"InChI=1S/C7H7N5O/c1-13-6-4-5(10-3-2-9-4)11-7(8)12-6/h2-3H,1H3,(H2,8,10,11,12)",pKaH1,3.44,20,C=0.005,E3bg,Approximate,B123,,,"pteridine, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2402,COc1nc(N)nc2nccnc12,"InChI=1S/C7H7N5O/c1-13-6-4-5(10-3-2-9-4)11-7(8)12-6/h2-3H,1H3,(H2,8,10,11,12)",pKaH1,3.5,20,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P28,,,"pteridine, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2403,COc1nc(N)nc2nc(C)c(C)nc12,"InChI=1S/C9H11N5O/c1-4-5(2)12-7-6(11-4)8(15-3)14-9(10)13-7/h1-3H3,(H2,10,12,13,14)",pKaH1,3.99,20,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P29,,,"pteridine, 2-amino-4-methoxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2404,Cc1nc(N)nc2nccnc12,"InChI=1S/C7H7N5/c1-4-5-6(10-3-2-9-5)12-7(8)11-4/h2-3H,1H3,(H2,8,10,11,12)",pKaH1,2.81,20,C=0.0025,E3bg,Approximate,A42,,,"pteridine, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2405,Cc1cnc2nc(N)ncc2n1,"InChI=1S/C7H7N5/c1-4-2-9-6-5(11-4)3-10-7(8)12-6/h2-3H,1H3,(H2,8,9,10,12)",pKaH1,4.03,20,"C=0.005, equilibrium cation is partially covalently hydrated",E3bg,Approximate,A42,,,"pteridine, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2406,Cc1cnc2cnc(N)nc2n1,"InChI=1S/C7H7N5/c1-4-2-9-5-3-10-7(8)12-6(5)11-4/h2-3H,1H3,(H2,8,10,11,12)",pKaH1,3.73,20,"C=0.01, equilibrium cation is partially covalently hydrated",E3bg,Approximate,A42,,,"pteridine, 2-amino-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2407,Cc1nc(N)c2nccnc2n1,"InChI=1S/C7H7N5/c1-4-11-6(8)5-7(12-4)10-3-2-9-5/h2-3H,1H3,(H2,8,10,11,12)",pKaH1,4.28,20,C=0.005,E3bg,Approximate,A42,,,"pteridine, 4-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2408,CC1Nc2nc(N)nc(O)c2NC1C,"InChI=1S/C8H13N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h3-4,10H,1-2H3,(H4,9,11,12,13,14)",pKaH1,5.6,Not stated,,E,Uncertain,P41,,,"pteridine, 2-amino-5,6,7,8-tetrahydro-4-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2408,CC1Nc2nc(N)nc(O)c2NC1C,"InChI=1S/C8H13N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h3-4,10H,1-2H3,(H4,9,11,12,13,14)",pKa1,10.4,Not stated,,E,Uncertain,P41,,,"pteridine, 2-amino-5,6,7,8-tetrahydro-4-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2409,Cc1nc2nc(N)nc(C)c2nc1C,"InChI=1S/C9H11N5/c1-4-5(2)12-8-7(11-4)6(3)13-9(10)14-8/h1-3H3,(H2,10,12,13,14)",pKaH1,2.99,20,C=5x10-5,O5,Approximate,A42,,,"pteridine, 2-amino-4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2410,Oc1ncnc2ncc(CNc3ccccc3)nc12,"InChI=1S/C13H11N5O/c19-13-11-12(16-8-17-13)15-7-10(18-11)6-14-9-4-2-1-3-5-9/h1-5,7-8,14H,6H2,(H,15,16,17,19)",pKaH1,<3,20,C=0.001,E3bg,Very uncertain,A15,,,"pteridine, 6-anilinomethyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2410,Oc1ncnc2ncc(CNc3ccccc3)nc12,"InChI=1S/C13H11N5O/c19-13-11-12(16-8-17-13)15-7-10(18-11)6-14-9-4-2-1-3-5-9/h1-5,7-8,14H,6H2,(H,15,16,17,19)",pKa1,7.93,20,C=0.001,E3bg,Approximate,A15,,,"pteridine, 6-anilinomethyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), -perrin2411,Cc1nc2c(=O)nc(O)nc-2n(Cc2ccccc2)c1C,"InChI=1S/C15H14N4O2/c1-9-10(2)19(8-11-6-4-3-5-7-11)13-12(16-9)14(20)18-15(21)17-13/h3-7H,8H2,1-2H3,(H,18,20,21)",pKaH1,0.25,20,"I not stated, may not be thermodynamic constant","E, I",Uncertain,P30,,,"pteridine, 8-benzyl-4,8-dihydro-2-hydroxy-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2411,Cc1nc2c(=O)nc(O)nc-2n(Cc2ccccc2)c1C,"InChI=1S/C15H14N4O2/c1-9-10(2)19(8-11-6-4-3-5-7-11)13-12(16-9)14(20)18-15(21)17-13/h3-7H,8H2,1-2H3,(H,18,20,21)",pKa1,9.04,20,"I not stated, may not be thermodynamic constant","E, I",Uncertain,P30,,,"pteridine, 8-benzyl-4,8-dihydro-2-hydroxy-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2412,Cc1ncnc2c1N(C=O)CCN2Cc1ccccc1,"InChI=1S/C15H16N4O/c1-12-14-15(17-10-16-12)18(7-8-19(14)11-20)9-13-5-3-2-4-6-13/h2-6,10-11H,7-9H2,1H3",pKaH1,5.42,20,,O5,Approximate,B106,,,"pteridine, 8-benzyl-5-formyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2414,CN(C)c1nc2c(c(C(=O)O)n1)N=C(O)CN2,"InChI=1S/C9H11N5O3/c1-14(2)9-12-6(8(16)17)5-7(13-9)10-3-4(15)11-5/h3H2,1-2H3,(H,11,15)(H,16,17)(H,10,12,13)",pKaH1,7.31,25,C=0.0015,E3bg,Uncertain,C36,,,"pteridine, 4-carboxy-2-dimethylamino-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, -perrin2415,CCOc1nc2c(c(C(=O)O)n1)N=C(O)CN2,"InChI=1S/C9H10N4O4/c1-2-17-9-12-6(8(15)16)5-7(13-9)10-3-4(14)11-5/h2-3H2,1H3,(H,11,14)(H,15,16)(H,10,12,13)",pKaH1,0.81,25,In aq. NaOH solutions,O6,Uncertain,C36,,,"pteridine, 4-carboxy-2-ethoxy-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room,NaOH -perrin2415,CCOc1nc2c(c(C(=O)O)n1)N=C(O)CN2,"InChI=1S/C9H10N4O4/c1-2-17-9-12-6(8(15)16)5-7(13-9)10-3-4(14)11-5/h2-3H2,1H3,(H,11,14)(H,15,16)(H,10,12,13)",pKa1,5.31,25,C=0.004,E3bg,Uncertain,C36,,,"pteridine, 4-carboxy-2-ethoxy-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,Room, -perrin2415,CCOc1nc2c(c(C(=O)O)n1)N=C(O)CN2,"InChI=1S/C9H10N4O4/c1-2-17-9-12-6(8(15)16)5-7(13-9)10-3-4(14)11-5/h2-3H2,1H3,(H,11,14)(H,15,16)(H,10,12,13)",pKa2,12.83,25,In aq. NaOH solutions,O7,Uncertain,C36,,,"pteridine, 4-carboxy-2-ethoxy-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,Room,NaOH -perrin2416,Clc1cnc2ncncc2n1,InChI=1S/C6H3ClN4/c7-5-2-9-6-4(11-5)1-8-3-10-6/h1-3H,pKaH1,3.68,20,"C=10-4, in 0.01M formate buffers, cation hydrates covalently, equilibrium pK",O5,Approximate,C34,,,"pteridine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2417,CCOC(=O)c1nc(Cl)nc2c1N=C(O)CN2,"InChI=1S/C9H9ClN4O3/c1-2-17-8(16)6-5-7(14-9(10)13-6)11-3-4(15)12-5/h2-3H2,1H3,(H,12,15)(H,11,13,14)",pKaH1,-0.54,25,In aq. H2SO4 solutions,O6,Uncertain,C36,,,"pteridine, 2-chloro-4-ethoxycarbonyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room,H2SO4 -perrin2418,CCN1CCNc2c(C)nc(Cl)nc21,"InChI=1S/C9H13ClN4/c1-3-14-5-4-11-7-6(2)12-9(10)13-8(7)14/h11H,3-5H2,1-2H3",pKaH1,3.76,20,,O5,Uncertain,B107,,,"pteridine, 2-chloro-8-ethyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2419,N#CCC1Nc2ncncc2N=C1O,"InChI=1S/C8H7N5O/c9-2-1-5-8(14)13-6-3-10-4-11-7(6)12-5/h3-5H,1H2,(H,13,14)(H,10,11,12)",pKaH1,4.16,20,C=0.0025,E3bg,Approximate,A25,,,"pteridine, 7-cyanomethyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2419,N#CCC1Nc2ncncc2N=C1O,"InChI=1S/C8H7N5O/c9-2-1-5-8(14)13-6-3-10-4-11-7(6)12-5/h3-5H,1H2,(H,13,14)(H,10,11,12)",pKa1,9.91,20,C=0.0025,E3bg,Approximate,A25,,,"pteridine, 7-cyanomethyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2420,CC(=O)N1CCN(C(C)=O)c2c(C)ncnc21,"InChI=1S/C11H14N4O2/c1-7-10-11(13-6-12-7)15(9(3)17)5-4-14(10)8(2)16/h6H,4-5H2,1-3H3",pKaH1,2.12,20,C=0.01,E3bg,Approximate,B106,,,"pteridine, 5,8-diacetyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2421,Nc1nc(N)c2nccnc2n1,"InChI=1S/C6H6N6/c7-4-3-5(10-2-1-9-3)12-6(8)11-4/h1-2H,(H4,7,8,10,11,12)",pKaH1,5.3,20,C=0.002,E3bg,Approximate,A33,,,"pteridine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2421,Nc1nc(N)c2nccnc2n1,"InChI=1S/C6H6N6/c7-4-3-5(10-2-1-9-3)12-6(8)11-4/h1-2H,(H4,7,8,10,11,12)",pKaH2,<0.5,20,C=0.017,E3bg,Uncertain,A33,,,"pteridine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2422,Nc1cnc2ncnc(N)c2n1,"InChI=1S/C6H6N6/c7-3-1-9-6-4(12-3)5(8)10-2-11-6/h1-2H,(H2,7,12)(H2,8,9,10,11)",pKaH1,4.33,20,C=2x10-4,O5,Approximate,A43,,,"pteridine, 4,6-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2423,Nc1cnc2c(N)ncnc2n1,"InChI=1S/C6H6N6/c7-3-1-9-4-5(8)10-2-11-6(4)12-3/h1-2H,(H4,7,8,10,11,12)",pKaH1,4.96,20,C=0.001,E3bg,Approximate,A43,,,"pteridine, 4,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2424,CCOC(=O)C(C(=O)OCC)C1Nc2ncncc2N=C1O,"InChI=1S/C13H16N4O5/c1-3-21-12(19)8(13(20)22-4-2)9-11(18)16-7-5-14-6-15-10(7)17-9/h5-6,8-9H,3-4H2,1-2H3,(H,16,18)(H,14,15,17)",pKaH1,4.11,20,"C=0.0025 (K1), 0.005 (K2)",E3bg,Approximate,A25,,,"pteridine, 7-di(ethoxycarbonyl)methyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2424,CCOC(=O)C(C(=O)OCC)C1Nc2ncncc2N=C1O,"InChI=1S/C13H16N4O5/c1-3-21-12(19)8(13(20)22-4-2)9-11(18)16-7-5-14-6-15-10(7)17-9/h5-6,8-9H,3-4H2,1-2H3,(H,16,18)(H,14,15,17)",pKa1,10.19,20,"C=0.0025 (K1), 0.005 (K2)",E3bg,Approximate,A25,,,"pteridine, 7-di(ethoxycarbonyl)methyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2425,OC1=Nc2cnc(O)nc2NC1,"InChI=1S/C6H6N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1H,2H2,(H,9,11)(H2,7,8,10,12)",pKaH1,2.8,20,,E3bg or O5,Uncertain,A46,,,"pteridine, 7,8-dihydro-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2425,OC1=Nc2cnc(O)nc2NC1,"InChI=1S/C6H6N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1H,2H2,(H,9,11)(H2,7,8,10,12)",pKa1,10.22,20,,E3bg or O5,Uncertain,A46,,,"pteridine, 7,8-dihydro-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2426,CN1c2cncnc2N=C(O)C1O,"InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,7,13H,1H3,(H,8,9,10,12)",pKaH1,2.88,20,C=0.01,E3bg,Approximate,B128,,,"pteridine, 5,6-dihydro-6,7-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2426,CN1c2cncnc2N=C(O)C1O,"InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,7,13H,1H3,(H,8,9,10,12)",pKa1,9.36,20,C=0.01,E3bg,Approximate,B128,,,"pteridine, 5,6-dihydro-6,7-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2427,CC1=Nc2c(C)ncnc2NC1,"InChI=1S/C8H10N4/c1-5-3-9-8-7(12-5)6(2)10-4-11-8/h4H,3H2,1-2H3,(H,9,10,11)",pKaH1,6,20,,E3bg or O5,Uncertain,A46,,,"pteridine, 7,8-dihydro-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2428,OC1=Nc2nccnc2CN1,"InChI=1S/C6H6N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-2H,3H2,(H2,8,9,10,11)",pKaH1,0,20,"C=10-4, unstable in alkali",O6,Uncertain,A45,,,"pteridine, 3,4-dihydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2428,OC1=Nc2nccnc2CN1,"InChI=1S/C6H6N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-2H,3H2,(H2,8,9,10,11)",pKa1,12.6,20,"C=10-4, unstable in alkali",O7,Uncertain,A45,,,"pteridine, 3,4-dihydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), -perrin2429,OC1NC=Nc2nccnc21,"InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3,6,11H,(H,8,9,10)",pKaH1,4.75,20,Neutral molecule partially dehydrates to pteridine,O5,Approximate,P23,,,"pteridine, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2429,OC1NC=Nc2nccnc21,"InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3,6,11H,(H,8,9,10)",pKa1,11.25,20,Neutral molecule partially dehydrates to pteridine,O5,Approximate,P23,,,"pteridine, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2430,Oc1ncnc2c1NCC=N2,"InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h2-3,7H,1H2,(H,9,10,11)",pKaH1,2.94,20,,E3bg or O5,Uncertain,A46,,,"pteridine, 5,6-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2430,Oc1ncnc2c1NCC=N2,"InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h2-3,7H,1H2,(H,9,10,11)",pKa1,10.24,20,,E3bg or O5,Uncertain,A46,,,"pteridine, 5,6-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2431,OC1=Nc2ncncc2NC1,"InChI=1S/C6H6N4O/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1,3,8H,2H2,(H,7,9,10,11)",pKaH1,3.34,20,C=0.0025,E3bg,Approximate,A32,,,"pteridine, 5,6-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2431,OC1=Nc2ncncc2NC1,"InChI=1S/C6H6N4O/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1,3,8H,2H2,(H,7,9,10,11)",pKa1,9.96,20,C=0.0025,E3bg,Approximate,A32,,,"pteridine, 5,6-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2432,Oc1ncc2c(n1)NCC=N2,"InChI=1S/C6H6N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1,3H,2H2,(H2,8,9,10,11)",pKaH1,3.46,20,C=0.02,E3bg,Approximate,A45,,,"pteridine, 7,8-dihydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2433,Oc1ncnc2c1N=CCN2,"InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1,3H,2H2,(H2,8,9,10,11)",pKaH1,0.32,20,,O6,Approximate,A46,,,"pteridine, 7,8-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2433,Oc1ncnc2c1N=CCN2,"InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1,3H,2H2,(H2,8,9,10,11)",pKa1,12.13,20,,O7,Uncertain,A46,,,"pteridine, 7,8-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), -perrin2434,OC1=Nc2cncnc2NC1,"InChI=1S/C6H6N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1,3H,2H2,(H,10,11)(H,7,8,9)",pKaH1,4.76,20,C=0.002,E3bg,Approximate,A32,,,"pteridine, 7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2434,OC1=Nc2cncnc2NC1,"InChI=1S/C6H6N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1,3H,2H2,(H,10,11)(H,7,8,9)",pKa1,10.56,20,C=0.002,E3bg,Approximate,A32,,,"pteridine, 7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2435,CC1=Nc2c(C)nc(O)nc2NC1,"InChI=1S/C8H10N4O/c1-4-3-9-7-6(10-4)5(2)11-8(13)12-7/h3H2,1-2H3,(H2,9,11,12,13)",pKaH1,3.96,20,C=0.01,E3bg,Approximate,A45,,,"pteridine, 7,8-dihydro-2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2435,CC1=Nc2c(C)nc(O)nc2NC1,"InChI=1S/C8H10N4O/c1-4-3-9-7-6(10-4)5(2)11-8(13)12-7/h3H2,1-2H3,(H2,9,11,12,13)",pKa1,12.5,20,C=10-4,O7,Uncertain,A45,,,"pteridine, 7,8-dihydro-2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2437,Cc1nc2c(=O)nc(O)nc-2n(CCO)c1C,"InChI=1S/C10H12N4O3/c1-5-6(2)14(3-4-15)8-7(11-5)9(16)13-10(17)12-8/h15H,3-4H2,1-2H3,(H,13,16,17)",pKaH1,0.5,20,"I not stated, may not be thermodynamic constants",E or O,Uncertain,P30,,,"pteridine, 4,8-dihydro-2-hydroxy-8-(2-hydroxyethyl)-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2437,Cc1nc2c(=O)nc(O)nc-2n(CCO)c1C,"InChI=1S/C10H12N4O3/c1-5-6(2)14(3-4-15)8-7(11-5)9(16)13-10(17)12-8/h15H,3-4H2,1-2H3,(H,13,16,17)",pKa1,9.35,20,"I not stated, may not be thermodynamic constants",E or O,Uncertain,P30,,,"pteridine, 4,8-dihydro-2-hydroxy-8-(2-hydroxyethyl)-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2438,Cc1nc2c(O)nc(=N)nc-2n(C)c1C,"InChI=1S/C9H11N5O/c1-4-5(2)14(3)7-6(11-4)8(15)13-9(10)12-7/h1-3H3,(H2,10,13,15)",pKaH1,5.84,not_stated,C=0.001,E3bg,Uncertain,F15,,,"pteridine, 2,8-dihydro-4-hydroxy-2-imino-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2438,Cc1nc2c(O)nc(=N)nc-2n(C)c1C,"InChI=1S/C9H11N5O/c1-4-5(2)14(3)7-6(11-4)8(15)13-9(10)12-7/h1-3H3,(H2,10,13,15)",pKa1,8.91,not_stated,C=0.001,E3bg,Uncertain,F15,,,"pteridine, 2,8-dihydro-4-hydroxy-2-imino-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2439,Cc1cnc2c(n1)CNC(O)=N2,"InChI=1S/C7H8N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h2H,3H2,1H3,(H2,8,9,11,12)",pKaH1,0.2,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,A45,,,"pteridine, 3,4-dihydro-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2439,Cc1cnc2c(n1)CNC(O)=N2,"InChI=1S/C7H8N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h2H,3H2,1H3,(H2,8,9,11,12)",pKa1,13.05,20,C=10-4,O7,Uncertain,A45,,,"pteridine, 3,4-dihydro-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2440,CC1=Nc2nccnc2C(O)N1,"InChI=1S/C7H8N4O/c1-4-10-6-5(7(12)11-4)8-2-3-9-6/h2-3,7,12H,1H3,(H,9,10,11)",pKaH1,5.45,20,"From equilibrium pK of 2-methyl pteridine, taking concentration ratio of 2-methylpteridine to 3,4-dihydro-4-hydroxy-2-methylpteridine of 2.8",,Uncertain,P23,,,"pteridine, 3,4-dihydro-4-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2441,Cc1cnc2c(n1)N=CNC2O,"InChI=1S/C7H8N4O/c1-4-2-8-5-6(11-4)9-3-10-7(5)12/h2-3,7,12H,1H3,(H,9,10,11)",pKaH1,4.91,25,"From equilibrium pK of 7-methylpteridine, taking concentration ratio of 7-methylpteridine to 3,4-dihydro-4-hydroxy-7-methylpteridine of 25",,Uncertain,P23,,,"pteridine, 3,4-dihydro-4-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2441,Cc1cnc2c(n1)N=CNC2O,"InChI=1S/C7H8N4O/c1-4-2-8-5-6(11-4)9-3-10-7(5)12/h2-3,7,12H,1H3,(H,9,10,11)",pKa1,11.76,25,"From equilibrium pK of 7-methylpteridine, taking concentration ratio of 7-methylpteridine to 3,4-dihydro-4-hydroxy-7-methylpteridine of 25",,Uncertain,P23,,,"pteridine, 3,4-dihydro-4-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2442,CC1=Nc2cnc(O)nc2NC1,"InChI=1S/C7H8N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h3H,2H2,1H3,(H2,8,9,11,12)",pKaH1,3.38,20,C=0.02,E3bg,Approximate,A45,,,"pteridine, 7,8-dihydro-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2442,CC1=Nc2cnc(O)nc2NC1,"InChI=1S/C7H8N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h3H,2H2,1H3,(H2,8,9,11,12)",pKa1,11.89,20,C=10-4,O5,Approximate,A45,,,"pteridine, 7,8-dihydro-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2443,Cn1c(=O)nc(O)c2nccnc21,"InChI=1S/C7H6N4O2/c1-11-5-4(8-2-3-9-5)6(12)10-7(11)13/h2-3H,1H3,(H,10,12,13)",pKaH1,-2.81,25,In aq. H2SO4 solutions,O6,Uncertain,L52,,,"pteridine, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp.,H2SO4 -perrin2443,Cn1c(=O)nc(O)c2nccnc21,"InChI=1S/C7H6N4O2/c1-11-5-4(8-2-3-9-5)6(12)10-7(11)13/h2-3H,1H3,(H,10,12,13)",pKa1,8.45,20,May not be thermodynamic constant,E or O,Uncertain,P26,,,"pteridine, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2444,CN1C(=O)c2nccnc2NC1O,"InChI=1S/C7H8N4O2/c1-11-6(12)4-5(10-7(11)13)9-3-2-8-4/h2-3,7,13H,1H3,(H,9,10)",pKaH1,-2.75,25,In aq. H2SO4 solutions,O6,Uncertain,L52,," “Note from transcription: Naming for “Pteridine, 1,4(or 3,4)-dihydro-2(or 4)-hydroxy-3-methyl-4(or 2)-oxo-”","pteridine, 1(3),4-dihydro-2(4)-hydroxy-3-methyl-4(2)-oxo-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,room_temp.,H2SO4 -perrin2444,CN1C(=O)c2nccnc2NC1O,"InChI=1S/C7H8N4O2/c1-11-6(12)4-5(10-7(11)13)9-3-2-8-4/h2-3,7,13H,1H3,(H,9,10)",pKa1,8,20,May not be thermodynamic constant,E or O,Uncertain,P26,," “Note from transcription: Naming for “Pteridine, 1,4(or 3,4)-dihydro-2(or 4)-hydroxy-3-methyl-4(or 2)-oxo-”","pteridine, 1(3),4-dihydro-2(4)-hydroxy-3-methyl-4(2)-oxo-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin2445,Cc1nc2c(=O)nc(O)nc-2n(C)c1C,"InChI=1S/C9H10N4O2/c1-4-5(2)13(3)7-6(10-4)8(14)12-9(15)11-7/h1-3H3,(H,12,14,15)",pKaH1,0.85,20,"I not stated, may not be thermodynamic constant",E or I,Uncertain,P30,,,"pteridine, 4,8-dihydro-2-hydroxy-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2445,Cc1nc2c(=O)nc(O)nc-2n(C)c1C,"InChI=1S/C9H10N4O2/c1-4-5(2)13(3)7-6(10-4)8(14)12-9(15)11-7/h1-3H3,(H,12,14,15)",pKa1,9.86,20,"I not stated, may not be thermodynamic constant",E or I,Uncertain,P30,,,"pteridine, 4,8-dihydro-2-hydroxy-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2446,Cn1cnc(=N)c2nccnc21,"InChI=1S/C7H7N5/c1-12-4-11-6(8)5-7(12)10-3-2-9-5/h2-4,8H,1H3",pKaH1,9.48,20,"C=0.005, as hydrochloride",E3bg,Approximate,B122,,,"pteridine, 1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2447,Cc1nc2c(=N)ncn(C)c2nc1C,"InChI=1S/C9H11N5/c1-5-6(2)13-9-7(12-5)8(10)11-4-14(9)3/h4,10H,1-3H3",pKaH1,10.44,20,"C=0.005, as hydrochloride",E3bg,Approximate,B122,,,"pteridine, 1,4-dihydro-4-imino-1,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2448,Cc1nc2cnc(=N)nc-2n(C)c1C,"InChI=1S/C9H11N5/c1-5-6(2)14(3)8-7(12-5)4-11-9(10)13-8/h4,10H,1-3H3",pKaH1,5.59,not_stated,C=0.001,E3bg,Uncertain,F15,,,"pteridine, 2,8-dihydro-2-imino-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2449,CN=c1ncn(C)c2nccnc12,"InChI=1S/C8H9N5/c1-9-7-6-8(11-4-3-10-6)13(2)5-12-7/h3-5H,1-2H3",pKaH1,10.3,20,"C=0.01, as hydrochloride",E3bg,Approximate,B122,,,"pteridine, 1,4-dihydro-1-methyl-4-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2450,Cn1c(=O)ncc2nccnc21,"InChI=1S/C7H6N4O/c1-11-6-5(4-10-7(11)12)8-2-3-9-6/h2-4H,1H3",pKaH1,<1,20,C=0.01,E3bg,Very uncertain,A35,,,"pteridine, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2450,Cn1c(=O)ncc2nccnc21,"InChI=1S/C7H6N4O/c1-11-6-5(4-10-7(11)12)8-2-3-9-6/h2-4H,1H3",pKa1,11.46,20,C=0.01,E3bg,Approximate,A35,,,"pteridine, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), -perrin2451,Cn1cnc(=O)c2nccnc21,"InChI=1S/C7H6N4O/c1-11-4-10-7(12)5-6(11)9-3-2-8-5/h2-4H,1H3",pKaH1,1.18,20,C=0.025,E3bg,Uncertain,B128,,,"pteridine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2452,Cn1cc2nccnc2nc1=O,"InChI=1S/C7H6N4O/c1-11-4-5-6(10-7(11)12)9-3-2-8-5/h2-4H,1H3",pKaH1,<1,20,C=0.01,E3bg,Very uncertain,A135,,,"pteridine, 2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2452,Cn1cc2nccnc2nc1=O,"InChI=1S/C7H6N4O/c1-11-4-5-6(10-7(11)12)9-3-2-8-5/h2-4H,1H3",pKa1,11.04,20,C=0.01,E3bg,Approximate,A135,,,"pteridine, 2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2453,Cn1cnc2nccnc2c1=O,"InChI=1S/C7H6N4O/c1-11-4-10-6-5(7(11)12)8-2-3-9-6/h2-4H,1H3",pKaH1,-0.47,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,B128,,,"pteridine, 3,4-dihydro-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2454,Cn1c(=O)cnc2ncncc21,"InChI=1S/C7H6N4O/c1-11-5-2-8-4-10-7(5)9-3-6(11)12/h2-4H,1H3",pKaH1,3.7,20,C=0.01,E3bg,Approximate,A35,,,"pteridine, 5,6-dihydro-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2454,Cn1c(=O)cnc2ncncc21,"InChI=1S/C7H6N4O/c1-11-5-2-8-4-10-7(5)9-3-6(11)12/h2-4H,1H3",pKa1,10.6,20,C=0.01,E3bg,Uncertain,A35,,,"pteridine, 5,6-dihydro-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2455,Cn1c(=O)cnc2cncnc21,"InChI=1S/C7H6N4O/c1-11-6(12)3-9-5-2-8-4-10-7(5)11/h2-4H,1H3",pKaH1,1.1,20,C=0.03,E3bg,Uncertain,A32,,,"pteridine, 7,8-dihydro-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2456,CN=c1ncn(C)c2nc(C)c(C)nc12,"InChI=1S/C10H13N5/c1-6-7(2)14-10-8(13-6)9(11-3)12-5-15(10)4/h5H,1-4H3",pKaH1,11.39,20,"C=0.01, as hydrochloride",E3bg,Approximate,B122,,,"pteridine, 1,4-dihydro-1,6,7-trimethyl-4-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2457,CN=c1ncc2nc(C)c(C)n(C)c-2n1,"InChI=1S/C10H13N5/c1-6-7(2)15(4)9-8(13-6)5-12-10(11-3)14-9/h5H,1-4H3",pKaH1,6.1,not_stated,C=0.001,E3bg,Uncertain,F15,,,"pteridine, 2,8-dihydro-6,7,8-trimethyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2458,CN=c1ncnc2n(C)c(C)c(C)nc1-2,"InChI=1S/C10H13N5/c1-6-7(2)15(4)10-8(14-6)9(11-3)12-5-13-10/h5H,1-4H3",pKaH1,6.62,20,"C=0.0017, as hydrochloride",E3bg,Approximate,B122,,,"pteridine, 4,8-dihydro-6,7,8-trimethyl-4-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2459,Cc1nc2c(=O)ncn(C)c2nc1C,"InChI=1S/C9H10N4O/c1-5-6(2)12-8-7(11-5)9(14)10-4-13(8)3/h4H,1-3H3",pKaH1,1.73,20,C=2.5x10-5,O6,Approximate,B122,,,"pteridine, 1,4-dihydro-1,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2460,Cc1nc2cn(C)c(=O)nc2nc1C,"InChI=1S/C9H10N4O/c1-5-6(2)11-8-7(10-5)4-13(3)9(14)12-8/h4H,1-3H3",pKaH1,<2,20,C=0.05,E3bg,Very uncertain,B128,,,"pteridine, 2,3-dihydro-3,6,7-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2460,Cc1nc2cn(C)c(=O)nc2nc1C,"InChI=1S/C9H10N4O/c1-5-6(2)11-8-7(10-5)4-13(3)9(14)12-8/h4H,1-3H3",pKa1,11.43,20,C=0.05,E3bg,Approximate,B128,,,"pteridine, 2,3-dihydro-3,6,7-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2461,Cc1nc2cnc(=O)nc-2n(C)c1C,"InChI=1S/C9H10N4O/c1-5-6(2)13(3)8-7(11-5)4-10-9(14)12-8/h4H,1-3H3",pKaH1,<2,20,C=0.0025,E3bg,Very uncertain,B128,,,"pteridine, 2,8-dihydro-6,7,8-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2461,Cc1nc2cnc(=O)nc-2n(C)c1C,"InChI=1S/C9H10N4O/c1-5-6(2)13(3)8-7(11-5)4-10-9(14)12-8/h4H,1-3H3",pKa1,10.28,20,C=0.0025,E3bg,Approximate,B128,,,"pteridine, 2,8-dihydro-6,7,8-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2462,Cc1nc2ncn(C)c(=O)c2nc1C,"InChI=1S/C9H10N4O/c1-5-6(2)12-8-7(11-5)9(14)13(3)4-10-8/h4H,1-3H3",pKaH1,-0.05,20,No details,,Uncertain,B117,,,"pteridine, 3,4-dihydro-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2463,Cc1nc2c(=O)ncnc-2n(C)c1C,"InChI=1S/C9H10N4O/c1-5-6(2)13(3)8-7(12-5)9(14)11-4-10-8/h4H,1-3H3",pKaH1,4.7,20,Not thermodynamic constants,E3bg,Uncertain,B128,,,"pteridine, 4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2463,Cc1nc2c(=O)ncnc-2n(C)c1C,"InChI=1S/C9H10N4O/c1-5-6(2)13(3)8-7(12-5)9(14)11-4-10-8/h4H,1-3H3",pKa1,9.46,20,Not thermodynamic constants,E3bg,Uncertain,B128,,,"pteridine, 4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2464,Oc1nc(O)c2nccnc2n1,"InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)",pKaH1,<1.0,20,C=0.05,E3bg,Uncertain,A32,,,"pteridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2464,Oc1nc(O)c2nccnc2n1,"InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)",pKa1,7.94,20,C=0.01,E3bg,Approximate,A32,,,"pteridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2464,Oc1nc(O)c2nccnc2n1,"InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)",pKaH1,-3,25,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,L52,,,"pteridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp.,H2SO4 -perrin2464,Oc1nc(O)c2nccnc2n1,"InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)",pKa2,12.64,25,Also calculates pK excited states from spectral shifts,O6,Uncertain,L52,,,"pteridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,room_temp. (assumed), -perrin2464,Oc1nc(O)c2nccnc2n1,"InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)",pKa1,7.95,,May not be thermodynamic constant,E or O,Uncertain,P26,,,"pteridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2465,Oc1nc2cncnc2nc1O,"InChI=1S/C6H4N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)",pKaH1,<2.7,20,C=0.002,E3bg,Uncertain,A32,,,"pteridine, 6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2465,Oc1nc2cncnc2nc1O,"InChI=1S/C6H4N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)",pKa2,10,20,C=0.002,E3bg,Uncertain,A32,,,"pteridine, 6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2465,Oc1nc2cncnc2nc1O,"InChI=1S/C6H4N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)",pKa1,6.89,20,C=0.002,E3bg,Approximate,A32,,,"pteridine, 6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2466,Cc1nc2cncnc2nc1C,"InChI=1S/C8H8N4/c1-5-6(2)12-8-7(11-5)3-9-4-10-8/h3-4H,1-2H3",pKaH1,2.86,20,C=0.05 probably equilibrium pK involving covalently-hydrated cation,E3bg,Approximate,A71,,,"pteridine, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2467,CN(C)c1ncc2nccnc2n1,"InChI=1S/C8H9N5/c1-13(2)8-11-5-6-7(12-8)10-4-3-9-6/h3-5H,1-2H3",pKaH1,3,20,C=0.01,E3bg,Approximate,A31,,,"pteridine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2468,CN(C)c1ncnc2nccnc12,"InChI=1S/C8H9N5/c1-13(2)8-6-7(11-5-12-8)10-4-3-9-6/h3-5H,1-2H3",pKaH1,4.3,20,C=0.01,E3bg,Approximate,A33,,,"pteridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2469,CN(C)c1cnc2ncncc2n1,"InChI=1S/C8H9N5/c1-13(2)7-4-10-8-6(12-7)3-9-5-11-8/h3-5H,1-2H3",pKaH1,4.29,20,C=0.005,E3bg,Approximate,A32,,,"pteridine, 6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2470,CN(C)c1cnc2cncnc2n1,"InChI=1S/C8H9N5/c1-13(2)7-4-10-6-3-9-5-11-8(6)12-7/h3-5H,1-2H3",pKaH1,2.5,20,C=0.01,E3bg,Approximate,A34,,,"pteridine, 7-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2471,Cc1nc2ncnc(N(C)C)c2nc1C,"InChI=1S/C10H13N5/c1-6-7(2)14-9-8(13-6)10(15(3)4)12-5-11-9/h5H,1-4H3",pKaH1,4.82,20,C=0.0025,E3bg,Approximate,B122,,,"pteridine, 4-dimethylamino-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2472,CCOC(=O)c1nc(N(C)C)nc2c1N=C(O)CN2,"InChI=1S/C11H15N5O3/c1-4-19-10(18)8-7-9(12-5-6(17)13-7)15-11(14-8)16(2)3/h4-5H2,1-3H3,(H,13,17)(H,12,14,15)",pKaH1,4.53,25,,O5,Uncertain,C36,,,"pteridine, 2-dimethylamino-4-ethoxycarbonyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, -perrin2473,CN(C)c1nc(O)c2nccnc2n1,"InChI=1S/C8H9N5O/c1-13(2)8-11-6-5(7(14)12-8)9-3-4-10-6/h3-4H,1-2H3,(H,10,11,12,14)",pKaH1,2.26,20,"I not stated, may not be thermodynamic constant",E or O,Uncertain,P28,,,"pteridine, 2-dimethylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2473,CN(C)c1nc(O)c2nccnc2n1,"InChI=1S/C8H9N5O/c1-13(2)8-11-6-5(7(14)12-8)9-3-4-10-6/h3-4H,1-2H3,(H,10,11,12,14)",pKa1,7.81,20,"I not stated, may not be thermodynamic constant",E or O,Uncertain,P28,,,"pteridine, 2-dimethylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2474,CNc1ncnc2nc(C)c(C)nc12,"InChI=1S/C9H11N5/c1-5-6(2)14-9-7(13-5)8(10-3)11-4-12-9/h4H,1-3H3,(H,10,11,12,14)",pKaH1,4.15,20,C=0.0025,E3bg,Approximate,B122,,,"pteridine, 6,7-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2475,CCOC(=O)c1nc(O)nc2c1N=C(O)CN2,"InChI=1S/C9H10N4O4/c1-2-17-8(15)6-5-7(13-9(16)12-6)10-3-4(14)11-5/h2-3H2,1H3,(H,11,14)(H2,10,12,13,16)",pKaH1,1.75,25,,O5,Uncertain,C36,,,"pteridine, 4-ethoxycarbonyl-7,8-dihydro-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, -perrin2476,CCOC(=O)c1nc(OCC)nc2c1N=C(O)CN2,"InChI=1S/C11H14N4O4/c1-3-18-10(17)8-7-9(12-5-6(16)13-7)15-11(14-8)19-4-2/h3-5H2,1-2H3,(H,13,16)(H,12,14,15)",pKaH1,3.14,25,C=4x10-5,O5,Uncertain,C36,,,"pteridine, 2-ethoxy-4-ethoxycarbonyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, -perrin2477,CCn1c2nc(O)nc(=O)c-2nc(C)c1C,"InChI=1S/C10H12N4O2/c1-4-14-6(3)5(2)11-7-8(14)12-10(16)13-9(7)15/h4H2,1-3H3,(H,13,15,16)",pKaH1,0.9,20,"I not stated, may not be thermodynamic constant",E or O,Uncertain,P30,,,"pteridine, 8-ethyl-4,8-dihydro-2-hydroxy-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2477,CCn1c2nc(O)nc(=O)c-2nc(C)c1C,"InChI=1S/C10H12N4O2/c1-4-14-6(3)5(2)11-7-8(14)12-10(16)13-9(7)15/h4H2,1-3H3,(H,13,15,16)",pKa1,10.12,20,"I not stated, may not be thermodynamic constant",E or O,Uncertain,P30,,,"pteridine, 8-ethyl-4,8-dihydro-2-hydroxy-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2478,O=CN1CCNc2ncncc21,"InChI=1S/C7H8N4O/c12-5-11-2-1-9-7-6(11)3-8-4-10-7/h3-5H,1-2H2,(H,8,9,10)",pKaH1,4.99,20,C=0.0025,E3bg,Approximate,B107,,,"pteridine, 5-formyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2479,Cc1ncnc2c1N(C=O)CCN2,"InChI=1S/C8H10N4O/c1-6-7-8(11-4-10-6)9-2-3-12(7)5-13/h4-5H,2-3H2,1H3,(H,9,10,11)",pKaH1,5.42,20,C=0.01,E3bg,Approximate,B106,,,"pteridine, 5-formyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2480,NNc1ncnc2nccnc12,"InChI=1S/C6H6N6/c7-12-6-4-5(10-3-11-6)9-2-1-8-4/h1-3H,7H2,(H,9,10,11,12)",pKaH1,3.98,20,C=0.005,E3bg,Approximate,A34,,,"pteridine, 4-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2481,Oc1ncc2nccnc2n1,"InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKaH1,<2,20,C=0.01,E3bg,Uncertain,A31,,,"pteridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2481,Oc1ncc2nccnc2n1,"InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKa1,11.16,20,C=0.01,E3bg,Approximate,A31,,,"pteridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2481,Oc1ncc2nccnc2n1,"InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKa1(anhydrous),7.7,20,"True of anhydrous species, rapid titration",E3bg,Uncertain,P25,,,"pteridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2481,Oc1ncc2nccnc2n1,"InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKaH1(hydrate),10.15,20,Equilibrium pK involving covalently hydrated neutral molecule,E3bg,Approximate,P25,,,"pteridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2481,Oc1ncc2nccnc2n1,"InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKaH1(hydrate),11.05,20,"pK of covalently hydrated species, rapid titration",E3bg,Approximate,P25,,,"pteridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2482,Oc1ncnc2nccnc12,"InChI=1S/C6H4N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKaH1,-0.17,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,B128,,,"pteridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2482,Oc1ncnc2nccnc12,"InChI=1S/C6H4N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKa1,7.92,20,C=0.01,E3bg,Approximate,A31,,,"pteridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2483,Oc1cnc2ncncc2n1,"InChI=1S/C6H4N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)",pKaH1,3.65,20,C=0.002,E3bg,Approximate,A32,,,"pteridine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2483,Oc1cnc2ncncc2n1,"InChI=1S/C6H4N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)",pKa1,6.7,20,C=0.002,E3bg,Uncertain,A32,,,"pteridine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2483,Oc1cnc2ncncc2n1,"InChI=1S/C6H4N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)",pKa1,6.45,20,"C=0.001, true pK of 6-hydroxypteridine",E3bg,Approximate,P25,,,"pteridine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2483,Oc1cnc2ncncc2n1,"InChI=1S/C6H4N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)",pKa1(eq),8.55,20,Equilibrium involving anhydrous and covalently- hydrated species,E3bg,Approximate,P25,,,"pteridine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), -perrin2483a,OC1=Nc2cncnc2NC1O,"InChI=1S/C6H6N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2,6,12H,(H,9,11)(H,7,8,10)",pKaH2,9.9,20,Transcription note: Originally from entry for 6-hydroxypteridine; original tabulation seems erroneous,E3bg,Approximate,P25,,,"pteridine, 7,8-dihydro-6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2484,Oc1cnc2cncnc2n1,"InChI=1S/C6H4N4O/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1-3H,(H,7,9,10,11)",pKaH2,-2,20,C=0.005,O6,Uncertain,A32,,,"pteridine, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2484,Oc1cnc2cncnc2n1,"InChI=1S/C6H4N4O/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1-3H,(H,7,9,10,11)",pKaH1,1.2,20,C=0.005,O6,Uncertain,A32,,,"pteridine, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2484,Oc1cnc2cncnc2n1,"InChI=1S/C6H4N4O/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1-3H,(H,7,9,10,11)",pKa1,6.43,20,C=0.005,E3bg,Approximate,A32,,,"pteridine, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2485,CNc1nc(O)c2nc(C)c(C)nc2n1,"InChI=1S/C9H11N5O/c1-4-5(2)12-7-6(11-4)8(15)14-9(10-3)13-7/h1-3H3,(H2,10,12,13,14,15)",pKaH1,2.4,,No details,O,Uncertain,A66,,,"pteridine, 4-hydroxy-6,7-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2486,COc1nc(O)c2nccnc2n1,"InChI=1S/C7H6N4O2/c1-13-7-10-5-4(6(12)11-7)8-2-3-9-5/h2-3H,1H3,(H,9,10,11,12)",pKaH1,-0.93,25,In aq. H2SO4 solutions,O6,Uncertain,L52,,,"pteridine, 4-hydroxy-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp.,H2SO4 -perrin2487,Cc1cnc2nc(O)ncc2n1,"InChI=1S/C7H6N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h2-3H,1H3,(H,8,9,11,12)",pKaH1,-0.2,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A45,,,"pteridine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2487,Cc1cnc2nc(O)ncc2n1,"InChI=1S/C7H6N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h2-3H,1H3,(H,8,9,11,12)",pKaH2(hydrated),11,20,"C=0.02, rapid titration, pK is for covalently hydrated species",E3bg,Uncertain,A45,,,"pteridine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2487,Cc1cnc2nc(O)ncc2n1,"InChI=1S/C7H6N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h2-3H,1H3,(H,8,9,11,12)",pKaH2(anhydrous),8,20,"Rapid titration, pK is for anhydrous species",E3bg,Uncertain,A45,,,"pteridine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2489,Cc1ncnc2ncc(O)nc12,"InChI=1S/C7H6N4O/c1-4-6-7(10-3-9-4)8-2-5(12)11-6/h2-3H,1H3,(H,11,12)",pKaH1,4.08,20,"C=0.001, equilibrium pk, covalent hydration occurs",E3bg,Approximate,A53,,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2489,Cc1ncnc2ncc(O)nc12,"InChI=1S/C7H6N4O/c1-4-6-7(10-3-9-4)8-2-5(12)11-6/h2-3H,1H3,(H,11,12)",pKa1(anhydrous),6.41,20,C=0.001 pK of anhydrous species,E3bg,Approximate,A53,,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2489,Cc1ncnc2ncc(O)nc12,"InChI=1S/C7H6N4O/c1-4-6-7(10-3-9-4)8-2-5(12)11-6/h2-3H,1H3,(H,11,12)",pKa1(hydrate),9.5,20,C=0.001 pK of covalently hydrated species,E3bg,Uncertain,A53,,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2489,Cc1ncnc2ncc(O)nc12,"InChI=1S/C7H6N4O/c1-4-6-7(10-3-9-4)8-2-5(12)11-6/h2-3H,1H3,(H,11,12)",pKa1(anhydrous),6.3,20,"pK of anhydrous species, rapid titration",E3bg,Uncertain,I3,,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2489,Cc1ncnc2ncc(O)nc12,"InChI=1S/C7H6N4O/c1-4-6-7(10-3-9-4)8-2-5(12)11-6/h2-3H,1H3,(H,11,12)",pKa1,8.2,20,Equilibrium pK involving covalent hydration,E3bg,Approximate,I3,,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2489,Cc1ncnc2ncc(O)nc12,"InChI=1S/C7H6N4O/c1-4-6-7(10-3-9-4)8-2-5(12)11-6/h2-3H,1H3,(H,11,12)",pKa1(hydrate),10,20,"pK of covalently hydrated species, rapid titration",E3bg,Uncertain,I3,,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2490,Cc1nc2ncncc2nc1O,"InChI=1S/C7H6N4O/c1-4-7(12)11-5-2-8-3-9-6(5)10-4/h2-3H,1H3,(H,11,12)",pKaH1,3.69,20,"C=0.007, equilibrium values, covalent hydration",E3bg,Approximate,A53,,,"pteridine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2490,Cc1nc2ncncc2nc1O,"InChI=1S/C7H6N4O/c1-4-7(12)11-5-2-8-3-9-6(5)10-4/h2-3H,1H3,(H,11,12)",pKa1,7.2,20,"C=0.007, equilibrium values, covalent hydration",E3bg,Approximate,A53,,,"pteridine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2490,Cc1nc2ncncc2nc1O,"InChI=1S/C7H6N4O/c1-4-7(12)11-5-2-8-3-9-6(5)10-4/h2-3H,1H3,(H,11,12)",pKa1(hydrate),7.09,20,"pK of anhydrous species, rapid titration",E3bg,Approximate,I3,,,"pteridine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2490,Cc1nc2ncncc2nc1O,"InChI=1S/C7H6N4O/c1-4-7(12)11-5-2-8-3-9-6(5)10-4/h2-3H,1H3,(H,11,12)",pKa1,7.46,20,"Equilibrium pk, involving covalently hydrated species",E3bg,Approximate,I3,,,"pteridine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2490,Cc1nc2ncncc2nc1O,"InChI=1S/C7H6N4O/c1-4-7(12)11-5-2-8-3-9-6(5)10-4/h2-3H,1H3,(H,11,12)",pKa1(hydrate),10,20,"pk of covalently hydrated species, rapid titration",E3bg,Uncertain,I3,,,"pteridine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2491,Cc1ncc2ncc(O)nc2n1,"InChI=1S/C7H6N4O/c1-4-8-2-5-7(10-4)11-6(12)3-9-5/h2-3H,1H3,(H,8,10,11,12)",pKaH1,1.68,20,C=0.01,E3bg,Uncertain,A53,,,"pteridine, 7-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2491,Cc1ncc2ncc(O)nc2n1,"InChI=1S/C7H6N4O/c1-4-8-2-5-7(10-4)11-6(12)3-9-5/h2-3H,1H3,(H,8,10,11,12)",pKa1,6.7,20,C=0.005,E3bg,Approximate,A53,,,"pteridine, 7-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2492,CNc1nc(O)c2nccnc2n1,"InChI=1S/C7H7N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-3H,1H3,(H2,8,10,11,12,13)",pKaH1,1.96,20,"C=0.005 (K1), 0.0025 (K2)",E3bg,Approximate,B123,,,"pteridine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2492,CNc1nc(O)c2nccnc2n1,"InChI=1S/C7H7N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-3H,1H3,(H2,8,10,11,12,13)",pKa1,8.18,20,"C=0.005 (K1), 0.0025 (K2)",E3bg,Approximate,B123,,,"pteridine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2492,CNc1nc(O)c2nccnc2n1,"InChI=1S/C7H7N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-3H,1H3,(H2,8,10,11,12,13)",pKaH1,1.95,20,"I not stated, may not be thermodynamic constant",E or O,Uncertain,P28,,,"pteridine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2492,CNc1nc(O)c2nccnc2n1,"InChI=1S/C7H7N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-3H,1H3,(H2,8,10,11,12,13)",pKa1,7.95,20,"I not stated, may not be thermodynamic constant",E or O,Uncertain,P28,,,"pteridine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2494,COc1ncc2nccnc2n1,"InChI=1S/C7H6N4O/c1-12-7-10-4-5-6(11-7)9-3-2-8-5/h2-4H,1H3",pKaH1,2.1,20,C=0.01,E3bg,Uncertain,A33,,,"pteridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2495,COc1ncnc2nccnc12,"InChI=1S/C7H6N4O/c1-12-7-5-6(10-4-11-7)9-3-2-8-5/h2-4H,1H3",pKaH1,1.04,20,C=0.033,E3bg,Uncertain,A34,,,"pteridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2496,COc1cnc2ncncc2n1,"InChI=1S/C7H6N4O/c1-12-6-3-9-7-5(11-6)2-8-4-10-7/h2-4H,1H3",pKaH1,3.57,20,C=0.01,E3bg,Approximate,A32,,,"pteridine, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2497,COc1cnc2cncnc2n1,"InChI=1S/C7H6N4O/c1-12-6-3-9-5-2-8-4-10-7(5)11-6/h2-4H,1H3",pKaH1,1.64,20,C=0.02 probably equilibrium pK involving partial covalent hydration of cation,E3bg,Approximate,A34,,,"pteridine, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2498,Cc1ncc2nccnc2n1,"InChI=1S/C7H6N4/c1-5-10-4-6-7(11-5)9-3-2-8-6/h2-4H,1H3",pKaH1,4.8,20,"C=0.05, equilibrium pk, cation hydrates covalently",E3bg,Approximate,A34,,,"pteridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2498,Cc1ncc2nccnc2n1,"InChI=1S/C7H6N4/c1-5-10-4-6-7(11-5)9-3-2-8-6/h2-4H,1H3",pKa1,12.54,20,"Equilibrium pk due to formation of 3,4-hihydro-4-hydroxy-2-methylpteridine",O7,Uncertain,P23,,,"pteridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2499,Cc1ncnc2nccnc12,"InChI=1S/C7H6N4/c1-5-6-7(11-4-10-5)9-3-2-8-6/h2-4H,1H3",pKaH1,2.87,20,"C=0.07, sensitive to acids, probably equilibrium pK. involving hydrated cation and anhydrous neutral molecule",E3bg,Uncertain,A34,,,"pteridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2500,Cc1cnc2cncnc2n1,"InChI=1S/C7H6N4/c1-5-2-9-6-3-8-4-10-7(6)11-5/h2-4H,1H3",pKaH1,3.42,20,"C=0.05, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A34,,,"pteridine, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2500,Cc1cnc2cncnc2n1,"InChI=1S/C7H6N4/c1-5-2-9-6-3-8-4-10-7(6)11-5/h2-4H,1H3",pKa1,13.18,20,"Equilibrium pK due to formation of 3,4-dihydro-4-hydroxy-7-methylpteridine",O7,Uncertain,P23,,,"pteridine, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2501,CNc1ncc2nccnc2n1,"InChI=1S/C7H7N5/c1-8-7-11-4-5-6(12-7)10-3-2-9-5/h2-4H,1H3,(H,8,10,11,12)",pKaH1,3.59,20,C=0.01,E3bg,Approximate,A33,,,"pteridine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2502,CNc1ncnc2nccnc12,"InChI=1S/C7H7N5/c1-8-6-5-7(12-4-11-6)10-3-2-9-5/h2-4H,1H3,(H,8,10,11,12)",pKaH1,3.68,20,C=0.005,E3bg,Approximate,B122,,,"pteridine, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2503,CSc1ncnc2nc(C)cnc12,"InChI=1S/C8H8N4S/c1-5-3-9-6-7(12-5)10-4-11-8(6)13-2/h3-4H,1-2H3",pKaH1,<2,20,C=0.02,E3bg,Uncertain,A34,,,"pteridine, 7-methyl-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2504,CSc1ncc2nccnc2n1,"InChI=1S/C7H6N4S/c1-12-7-10-4-5-6(11-7)9-3-2-8-5/h2-4H,1H3",pKaH1,2.2,20,"C=0.01, sensitive to acids",E3bg,Uncertain,A34,,,"pteridine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2505,CSc1ncnc2nccnc12,"InChI=1S/C7H6N4S/c1-12-7-5-6(10-4-11-7)9-3-2-8-5/h2-4H,1H3",pKaH1,2.53,20,C=0.04,E3bg,Approximate,A34,,,"pteridine, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2506,CSc1cnc2cncnc2n1,"InChI=1S/C7H6N4S/c1-12-6-3-9-5-2-8-4-10-7(5)11-6/h2-4H,1H3",pKaH1,2.46,20,C=0.01,E3bg,Approximate,A34,,,"pteridine, 7-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2507,c1ncc2c(n1)NCCN2,"InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)",pKaH1,6.6,20,C=0.01,E3bg,Approximate,B107,,,"pteridine, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2508,Cn1c(=O)c2nccnc2n(C)c1=O,"InChI=1S/C8H8N4O2/c1-11-6-5(9-3-4-10-6)7(13)12(2)8(11)14/h3-4H,1-2H3",pKaH1,-2.7,25,In aq. H2SO4 solutions,O6,Uncertain,L52,,,"pteridine, 1,2,3,4-tetrahydro-1,3-dimethyl-3,4-dioxo-",['manual_no_smiles'],1,,perrin,,AH,room_temp.,H2SO4 -perrin2509,Oc1ncc2c(n1)NCCN2,"InChI=1S/C6H8N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h3,7H,1-2H2,(H2,8,9,10,11)",pKaH1,4.31,20,C=0.02,E3bg,Approximate,A45,,,"pteridine, 5,6,7,8-tetrahydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2509,Oc1ncc2c(n1)NCCN2,"InChI=1S/C6H8N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h3,7H,1-2H2,(H2,8,9,10,11)",pKa1,12.5,20,C=0.02,O6,Uncertain,A45,,,"pteridine, 5,6,7,8-tetrahydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2510,Oc1ncnc2c1NCCN2,"InChI=1S/C6H8N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h3,7H,1-2H2,(H2,8,9,10,11)",pKaH1,3.86,20,,E3bg or O5,Uncertain,A46,,,"pteridine, 5,6,7,8-tetrahydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2510,Oc1ncnc2c1NCCN2,"InChI=1S/C6H8N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h3,7H,1-2H2,(H2,8,9,10,11)",pKa1,10.13,20,,E3bg or O5,Uncertain,A46,,,"pteridine, 5,6,7,8-tetrahydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2511,Cn1c(=O)c2ncc(O)nc2n(C)c1=O,"InChI=1S/C8H8N4O3/c1-11-6-5(9-3-4(13)10-6)7(14)12(2)8(11)15/h3H,1-2H3,(H,10,13)",pKaH1,-2.2,20,May not be thermodynamic constant,O6,Uncertain,P27,,,"pteridine, 1,2,3,4-tetrahydro-7-hydroxy-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2511,Cn1c(=O)c2ncc(O)nc2n(C)c1=O,"InChI=1S/C8H8N4O3/c1-11-6-5(9-3-4(13)10-6)7(14)12(2)8(11)15/h3H,1-2H3,(H,10,13)",pKa1,3.47,20,May not be thermodynamic constant,E or O,Uncertain,P27,,,"pteridine, 1,2,3,4-tetrahydro-7-hydroxy-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2512,Cc1ncnc2c1NCCN2,"InChI=1S/C7H10N4/c1-5-6-7(11-4-10-5)9-3-2-8-6/h4,8H,2-3H2,1H3,(H,9,10,11)",pKaH1,6.71,20,C=0.01,E3bg,Approximate,B106,,,"pteridine, 5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2513,Nc1nc(N)c2nc(N)c(N)nc2n1,"InChI=1S/C6H8N8/c7-2-1-5(14-6(10)13-2)12-4(9)3(8)11-1/h(H2,8,11)(H6,7,9,10,12,13,14)",pKaH1,6.82,20,C=10-4,O5,Approximate,A43,,,"pteridine, 2,4,6,7-tetramino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2514,Nc1cnc2c(N)nc(N)nc2n1,"InChI=1S/C6H7N7/c7-2-1-10-3-4(8)12-6(9)13-5(3)11-2/h1H,(H6,7,8,9,11,12,13)",pKaH1,6.29,20,C=0.001,E3bg,Approximate,A43,,,"pteridine, 2,4,7-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2515,Nc1nc2ncnc(N)c2nc1N,"InChI=1S/C6H7N7/c7-3-2-6(11-1-10-3)13-5(9)4(8)12-2/h1H,(H2,8,12)(H4,7,9,10,11,13)",pKaH1,5.56,20,C=0.001,E3bg,Approximate,A43,,,"pteridine, 4,6,7-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2516,Cc1ncc2nc(C)c(C)nc2n1,"InChI=1S/C9H10N4/c1-5-6(2)12-9-8(11-5)4-10-7(3)13-9/h4H,1-3H3",pKaH1,3.69,20,"C=0.05, probably equilibrium pK involving covalently-hydrated cation",E3bg,Approximate,A34,,,"pteridine, 2,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2517,c1ncc2[nH]cnc2n1,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",pKaH1,2.3,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Approximate,A30,,,Purine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2517,c1ncc2[nH]cnc2n1,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",pKa1,8.96,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Approximate,A30,,,Purine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2517,c1ncc2[nH]cnc2n1,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",pKaH1,2.48,not_stated,"C=0.1 (K1), 0.01 (K2)",O5,Uncertain,B51,,,Purine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2517,c1ncc2[nH]cnc2n1,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",pKa1,8.96,not_stated,"C=0.1 (K1), 0.01 (K2)",O5,Uncertain,B51,,,Purine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2518,Nc1ncc2[nH]cnc2n1,"InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)",pKaH2,-0.28,20,C=0.05,O6,Approximate,A30,,,"purine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2518,Nc1ncc2[nH]cnc2n1,"InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)",pKaH1,3.73,20,C=0.05,E3bg,Approximate,A30,,,"purine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2518,Nc1ncc2[nH]cnc2n1,"InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)",pKa1,10,20,C=0.05,E3bg,Approximate,A30,,,"purine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.12,25,C=0.0012 to 0.007,E3bh,Approximate,T5,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.83,25,C=0.0012 to 0.007,E3bh,Approximate,T5,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.12,25,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.75,25,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.07,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.52,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.18,20,I=0.006 to 0.012,E3bg,Approximate,L33,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,10,20,I=0.006 to 0.012,E3bg,Approximate,L33,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.08,30,I=0.006 to 0.012,E3bg,Approximate,L33,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.71,30,I=0.006 to 0.012,E3bg,Approximate,L33,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.02,40,Approximate thermodynamic quantities are derived from the results,E3bg,Approximate,L33,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.53,40,Approximate thermodynamic quantities are derived from the results,E3bg,Approximate,L33,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.19,20,C=0.01,E3bg,Approximate,A15,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,<1,20,"C=0.05, as hydrochloride",E3bg,Uncertain,A30,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.2,20,C=0.005,E3bg,Approximate,A30,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.3,10,I=0.005,E3bg,Approximate,H29,Thermodynamic quantities are derived from the results,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.15,25,I=0.005,E3bg,Approximate,H29,Thermodynamic quantities are derived from the results,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.7,25,I=0.005,E3bg,Uncertain,H29,Thermodynamic quantities are derived from the results,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,3.99,40,I=0.005,E3bg,Approximate,H29,Thermodynamic quantities are derived from the results,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,2.2,,No details,,Uncertain,L13,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.8,,No details,,Uncertain,L13,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.15,,No details,O,Uncertain,S74,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.8,,No details,O,Uncertain,S74,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.1,25,No details,E3bh,Uncertain,O4,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.16,,No details,,,K69,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.2,25,No details,"E3bg, R4",Approximate,I15,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.87,25,No details,"E3bg, R4",Approximate,I15,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), -perrin2520,Nc1nc2ncncc2[nH]1,"InChI=1S/C5H5N5/c6-5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.64,20,"C=0.01, as hydrochloride",E3bg,Approximate,A30,,,"purine, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2520,Nc1nc2ncncc2[nH]1,"InChI=1S/C5H5N5/c6-5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H3,6,7,8,9,10)",pKa1,9.38,20,C=0.003,E3bg,Approximate,A30,,,"purine, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2521,N=C(NN)c1ncnc2nc[nH]c12,"InChI=1S/C6H7N7/c7-5(13-8)3-4-6(11-1-9-3)12-2-10-4/h1-2H,8H2,(H2,7,13)(H,9,10,11,12)",pKaH1,5.12,not_stated,Unstable in alkaline solution,O5,Uncertain,G13,,,"purine, 6-(N-amino)amidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,alkale -perrin2521,N=C(NN)c1ncnc2nc[nH]c12,"InChI=1S/C6H7N7/c7-5(13-8)3-4-6(11-1-9-3)12-2-10-4/h1-2H,8H2,(H2,7,13)(H,9,10,11,12)",pKa1,10,not_stated,Unstable in alkaline solution,O5,Very uncertain,G13,,,"purine, 6-(N-amino)amidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,,alkale -perrin2522,Nc1nc(C(F)(F)F)c2[nH]c(C(F)(F)F)nc2n1,"InChI=1S/C7H3F6N5/c8-6(9,10)2-1-3(18-5(14)16-2)17-4(15-1)7(11,12)13/h(H3,14,15,16,17,18)",pKaH1,0.3,not_stated,,O5,Uncertain,G14,,,"purine, 2-amino-6,8-bistrifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2522,Nc1nc(C(F)(F)F)c2[nH]c(C(F)(F)F)nc2n1,"InChI=1S/C7H3F6N5/c8-6(9,10)2-1-3(18-5(14)16-2)17-4(15-1)7(11,12)13/h(H3,14,15,16,17,18)",pKa1,5.02,not_stated,,O5,Uncertain,G14,,,"purine, 2-amino-6,8-bistrifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2523,Nc1ncnc2c1ncn2NC1CCCCC1,"InChI=1S/C11H16N6/c12-10-9-11(14-6-13-10)17(7-15-9)16-8-4-2-1-3-5-8/h6-8,16H,1-5H2,(H2,12,13,14)",pKaH1,4.19,,No details,,Uncertain,L13,,,"purine, 6-amino-9-cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2524,Nc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",pKaH1,3.3,25,C=0.0012 to 0.007,E3bh,Uncertain,T5,,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2524,Nc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",pKa1,9.2,25,C=0.0012 to 0.007,E3bh,Uncertain,T5,,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2524,Nc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",pKa2,12.3,25,C=0.0012 to 0.007,E3bh,Uncertain,T5,,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), -perrin2524,Nc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",pKa1,9.36,,No details,,Uncertain,C15,,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2524,Nc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",pKaH1,3.2,,No details,O,Uncertain,C44,,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2524,Nc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",pKa1,9.6,,No details,O,Uncertain,C44,,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2525,Nc1nc(O)nc2nc[nH]c12,"InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)",pKaH1,4.47,20,,O5,Uncertain,A30,,,"purine, 6-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2525,Nc1nc(O)nc2nc[nH]c12,"InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)",pKa1,9.03,20,,O5,Uncertain,A30,,,"purine, 6-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2526,Nc1ncc2[nH]c(-c3ccccc3)nc2n1,"InChI=1S/C11H9N5/c12-11-13-6-8-10(16-11)15-9(14-8)7-4-2-1-3-5-7/h1-6H,(H3,12,13,14,15,16)",pKaH1,3.97,20,C=0.001,E3bg,Approximate,A30,,,"purine, 2-amino-8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2526,Nc1ncc2[nH]c(-c3ccccc3)nc2n1,"InChI=1S/C11H9N5/c12-11-13-6-8-10(16-11)15-9(14-8)7-4-2-1-3-5-7/h1-6H,(H3,12,13,14,15,16)",pKa1,9.21,20,C=0.001,E3bg,Approximate,A30,,,"purine, 2-amino-8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2527,Nc1nc(C(F)(F)F)c2[nH]cnc2n1,"InChI=1S/C6H4F3N5/c7-6(8,9)3-2-4(12-1-11-2)14-5(10)13-3/h1H,(H3,10,11,12,13,14)",pKaH1,1.85,not_stated,,O5,Uncertain,G14,,,"purine, 2-amino-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2527,Nc1nc(C(F)(F)F)c2[nH]cnc2n1,"InChI=1S/C6H4F3N5/c7-6(8,9)3-2-4(12-1-11-2)14-5(10)13-3/h1H,(H3,10,11,12,13,14)",pKa1,8.87,not_stated,,O5,Uncertain,G14,,,"purine, 2-amino-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2528,O=C(O)c1nc2ncncc2[nH]1,"InChI=1S/C6H4N4O2/c11-6(12)5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H,11,12)(H,7,8,9,10)",pKaH1,0,20,,Solubility,Very uncertain,A24,,,"purine, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2528,O=C(O)c1nc2ncncc2[nH]1,"InChI=1S/C6H4N4O2/c11-6(12)5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H,11,12)(H,7,8,9,10)",pKa1,2.93,20,,E3bg,Approximate,A24,,,"purine, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2528,O=C(O)c1nc2ncncc2[nH]1,"InChI=1S/C6H4N4O2/c11-6(12)5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H,11,12)(H,7,8,9,10)",pKa2,9.41,20,,E3bg,Approximate,A24,,,"purine, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2529,Clc1ncnc2nc[nH]c12,"InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)",pKaH1,<2,20,C=0.03,E3bg,Uncertain,A30,,,"purine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2529,Clc1ncnc2nc[nH]c12,"InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)",pKa1,7.85,20,C=0.01,E3bg,Approximate,A30,,,"purine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,20 (assumed), -perrin2529,Clc1ncnc2nc[nH]c12,"InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)",pKa1,7.68,not_stated,C=0.01,O5,Uncertain,B51,,,"purine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2530,N#Cc1ncnc2nc[nH]c12,"InChI=1S/C6H3N5/c7-1-4-5-6(10-2-8-4)11-3-9-5/h2-3H,(H,8,9,10,11)",pKaH1,0.3,not_stated,,O,Uncertain,G13,,,"purine, 6-cyano-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2530,N#Cc1ncnc2nc[nH]c12,"InChI=1S/C6H3N5/c7-1-4-5-6(10-2-8-4)11-3-9-5/h2-3H,(H,8,9,10,11)",pKa1,6.88,not_stated,,"O, E",Uncertain,G13,,,"purine, 6-cyano-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2531,c1nc(NC2CCCCC2)c2[nH]cnc2n1,"InChI=1S/C11H15N5/c1-2-4-8(5-3-1)16-11-9-10(13-6-12-9)14-7-15-11/h6-8H,1-5H2,(H2,12,13,14,15,16)",pKaH1,4.2,,No details,,Uncertain,L13,,,"purine, 6-cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2531,c1nc(NC2CCCCC2)c2[nH]cnc2n1,"InChI=1S/C11H15N5/c1-2-4-8(5-3-1)16-11-9-10(13-6-12-9)14-7-15-11/h6-8H,1-5H2,(H2,12,13,14,15,16)",pKa1,10.2,,No details,,Uncertain,L13,,,"purine, 6-cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2532,c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2n1,"InChI=1S/C17H25N5/c1-3-7-13(8-4-1)21-16-15-17(19-11-18-16)22(12-20-15)14-9-5-2-6-10-14/h11-14H,1-10H2,(H,18,19,21)",pKaH1,4.4,,No details,,Uncertain,L13,,,"purine, 9-cyclohexyl-6-cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2533,Nc1nc(N)c2[nH]cnc2n1,"InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)",pKaH2,<1,20,"C=1.2x210-5, in 0.01M acetate buffers",,Uncertain,A30,,,"purine, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2533,Nc1nc(N)c2[nH]cnc2n1,"InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)",pKaH1,5.05,20,C=0.02,E3bg,Approximate,A30,,,"purine, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2533,Nc1nc(N)c2[nH]cnc2n1,"InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)",pKa1,10.81,20,C=0.02,E3bg,Approximate,A30,,,"purine, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2533,Nc1nc(N)c2[nH]cnc2n1,"InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)",pKaH1,4.98,20,"C=1.2x210-5, in 0.01M acetate buffers",O5,Uncertain,L68,,,"purine, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2534,Nc1nc(N)c2[nH]c(C(F)(F)F)nc2n1,"InChI=1S/C6H5F3N6/c7-6(8,9)4-12-1-2(10)13-5(11)15-3(1)14-4/h(H5,10,11,12,13,14,15)",pKaH1,3.68,not_stated,,O5,Uncertain,G14,,,"purine, 2,6-diamino-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2534,Nc1nc(N)c2[nH]c(C(F)(F)F)nc2n1,"InChI=1S/C6H5F3N6/c7-6(8,9)4-12-1-2(10)13-5(11)15-3(1)14-4/h(H5,10,11,12,13,14,15)",pKa1,7.55,not_stated,,O5,Uncertain,G14,,,"purine, 2,6-diamino-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2535,Cn1cnc2ncn(C)c2c1=O,"InChI=1S/C7H8N4O/c1-10-3-8-6-5(10)7(12)11(2)4-9-6/h3-4H,1-2H3",pKaH1,2.13,20,C=0.01,E3bg,Approximate,B129,,,"purine, 1,6-dihydro-1,7-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2536,Cn1c(=O)n(C)c2ncncc21,"InChI=1S/C7H8N4O/c1-10-5-3-8-4-9-6(5)11(2)7(10)12/h3-4H,1-2H3",pKaH1,2.8,20,,E3bg,Uncertain,B129,,,"purine, 7,8-dihydro-7,9-dimethyl-8-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2538,Cn1cnc2nc(O)[nH]c2c1=O,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(5(10)11)8-6(12)9-4/h2H,1H3,(H2,8,9,12)",pKaH1,<2,20,C=0.0025,E3bg,Uncertain,B117,,,"purine, 1,6-dihydro-8-hydroxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2538,Cn1cnc2nc(O)[nH]c2c1=O,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(5(10)11)8-6(12)9-4/h2H,1H3,(H2,8,9,12)",pKa1,8.54,20,C=0.0025,E3bg,Approximate,B117,,,"purine, 1,6-dihydro-8-hydroxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2538,Cn1cnc2nc(O)[nH]c2c1=O,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(5(10)11)8-6(12)9-4/h2H,1H3,(H2,8,9,12)",pKa2,11.87,20,C=0.0025,E3bg,Uncertain,B117,,,"purine, 1,6-dihydro-8-hydroxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2539,Cn1c(=O)ncc2[nH]c(O)nc21,"InChI=1S/C6H6N4O2/c1-10-4-3(2-7-6(10)12)8-5(11)9-4/h2H,1H3,(H2,8,9,11)",pKaH1,1.25,28,,O,Uncertain,B58,,,"purine, 2,3-dihydro-8-hydroxy-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,28?, -perrin2539,Cn1c(=O)ncc2[nH]c(O)nc21,"InChI=1S/C6H6N4O2/c1-10-4-3(2-7-6(10)12)8-5(11)9-4/h2H,1H3,(H2,8,9,11)",pKa1,8,28,,O,Uncertain,B58,,,"purine, 2,3-dihydro-8-hydroxy-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,28?, -perrin2539,Cn1c(=O)ncc2[nH]c(O)nc21,"InChI=1S/C6H6N4O2/c1-10-4-3(2-7-6(10)12)8-5(11)9-4/h2H,1H3,(H2,8,9,11)",pKa2,13,28,,O,Uncertain,B58,,,"purine, 2,3-dihydro-8-hydroxy-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,28?, -perrin2540,Cn1cnc2nc[nH]c2c1=N,"InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)",pKaH1,11,20,"I=0.05, ""mixed"" constants",O,Uncertain,B108,,,"purine, 1,6-dihydro-6-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2540,Cn1cnc2nc[nH]c2c1=N,"InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)",pKaH2,7,20,"I=0.05, ""mixed"" constants",O,Uncertain,B108,,,"purine, 1,6-dihydro-6-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2541,Cn1cc2[nH]cnc2nc1=O,"InChI=1S/C6H6N4O/c1-10-2-4-5(8-3-7-4)9-6(10)11/h2-3H,1H3,(H,7,8,9,11)",pKaH1,1.8,not_stated,,"O6, O5",Uncertain,F31,,,"purine, 1,2-dihydro-1-methyl-2-oxo-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2541,Cn1cc2[nH]cnc2nc1=O,"InChI=1S/C6H6N4O/c1-10-2-4-5(8-3-7-4)9-6(10)11/h2-3H,1H3,(H,7,8,9,11)",pKa1,8.8,not_stated,,"O6, O5",Uncertain,F31,,,"purine, 1,2-dihydro-1-methyl-2-oxo-",['manual_inconsistent'],1,,perrin,,A,, -perrin2543,Oc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa1,7.45,20,C=0.001,E3bg,Approximate,A30,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2543,Oc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa2,11.13,20,C=0.001,E3bg,Approximate,A30,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2543,Oc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa1,7.7,18,C=0.001,E3bh,Uncertain,O3,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,18+0.5, -perrin2543,Oc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKaH1,0.8,,No details,O,Uncertain,C44,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2543,Oc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa1,7.7,,No details,O,Uncertain,C44,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2543,Oc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa2,12,,No details,O,Uncertain,C44,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2544,Oc1ncc2[nH]c(O)nc2n1,"InChI=1S/C5H4N4O2/c10-4-6-1-2-3(8-4)9-5(11)7-2/h1H,(H3,6,7,8,9,10,11)",pKaH1,0.5,,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2544,Oc1ncc2[nH]c(O)nc2n1,"InChI=1S/C5H4N4O2/c10-4-6-1-2-3(8-4)9-5(11)7-2/h1H,(H3,6,7,8,9,10,11)",pKa1,7.4,,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2544,Oc1ncc2[nH]c(O)nc2n1,"InChI=1S/C5H4N4O2/c10-4-6-1-2-3(8-4)9-5(11)7-2/h1H,(H3,6,7,8,9,10,11)",pKa2,12.3,,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2545,Cn1c(O)nc2c(O)ncnc21,"InChI=1S/C6H6N4O2/c1-10-4-3(9-6(10)12)5(11)8-2-7-4/h2H,1H3,(H,9,12)(H,7,8,11)",pKaH1,<1.5,20,C=0.005,E3bg,Uncertain,B117,,,"purine, 6,8-dihydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2545,Cn1c(O)nc2c(O)ncnc21,"InChI=1S/C6H6N4O2/c1-10-4-3(9-6(10)12)5(11)8-2-7-4/h2H,1H3,(H,9,12)(H,7,8,11)",pKa1,8.34,20,C=0.005,E3bg,Approximate,B117,,,"purine, 6,8-dihydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2545,Cn1c(O)nc2c(O)ncnc21,"InChI=1S/C6H6N4O2/c1-10-4-3(9-6(10)12)5(11)8-2-7-4/h2H,1H3,(H,9,12)(H,7,8,11)",pKa2,11.79,20,C=0.005,E3bg,Uncertain,B117,,,"purine, 6,8-dihydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2546,Cn1c(O)nc2nc(O)ncc21,"InChI=1S/C6H6N4O2/c1-10-3-2-7-5(11)8-4(3)9-6(10)12/h2H,1H3,(H2,7,8,9,11,12)",pKaH1,0,28,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,28?, -perrin2546,Cn1c(O)nc2nc(O)ncc21,"InChI=1S/C6H6N4O2/c1-10-3-2-7-5(11)8-4(3)9-6(10)12/h2H,1H3,(H2,7,8,9,11,12)",pKa1,7.7,28,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,28?, -perrin2546,Cn1c(O)nc2nc(O)ncc21,"InChI=1S/C6H6N4O2/c1-10-3-2-7-5(11)8-4(3)9-6(10)12/h2H,1H3,(H2,7,8,9,11,12)",pKa2,12,28,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,28?, -perrin2547,Cn1c(O)nc2cnc(O)nc21,"InChI=1S/C6H6N4O2/c1-10-4-3(8-6(10)12)2-7-5(11)9-4/h2H,1H3,(H,8,12)(H,7,9,11)",pKaH1,0.3,28,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,28?, -perrin2547,Cn1c(O)nc2cnc(O)nc21,"InChI=1S/C6H6N4O2/c1-10-4-3(8-6(10)12)2-7-5(11)9-4/h2H,1H3,(H,8,12)(H,7,9,11)",pKa1,8.5,28,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,28?, -perrin2548,CN(C)c1ncc2[nH]cnc2n1,"InChI=1S/C7H9N5/c1-12(2)7-8-3-5-6(11-7)10-4-9-5/h3-4H,1-2H3,(H,8,9,10,11)",pKaH1,4,20,C=0.002,E3bg,Approximate,A30,,,"purine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2548,CN(C)c1ncc2[nH]cnc2n1,"InChI=1S/C7H9N5/c1-12(2)7-8-3-5-6(11-7)10-4-9-5/h3-4H,1-2H3,(H,8,9,10,11)",pKa1,10.24,20,C=0.002,E3bg,Approximate,A30,,,"purine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2549,CN(C)c1ncnc2nc[nH]c12,"InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)",pKaH2,<1,20,"C=0.02, decomposed by alkali",,Uncertain,A30,,,"purine, 6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2549,CN(C)c1ncnc2nc[nH]c12,"InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)",pKaH1,3.83,20,"C=0.02, decomposed by alkali",E3bg,Approximate,A30,,,"purine, 6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2549,CN(C)c1ncnc2nc[nH]c12,"InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)",pKa1,10.5,20,"C=0.02, decomposed by alkali",E3bg,Uncertain,A30,,,"purine, 6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2550,CN(C)c1nc2ncncc2[nH]1,"InChI=1S/C7H9N5/c1-12(2)7-10-5-3-8-4-9-6(5)11-7/h3-4H,1-2H3,(H,8,9,10,11)",pKaH2,<1,20,"C=0.03 (K2), 0.02 (K3)",,Uncertain,A30,,,"purine, 8-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2550,CN(C)c1nc2ncncc2[nH]1,"InChI=1S/C7H9N5/c1-12(2)7-10-5-3-8-4-9-6(5)11-7/h3-4H,1-2H3,(H,8,9,10,11)",pKaH1,4.75,20,"C=0.03 (K2), 0.02 (K3)",E3bg,Approximate,A30,,,"purine, 8-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2550,CN(C)c1nc2ncncc2[nH]1,"InChI=1S/C7H9N5/c1-12(2)7-10-5-3-8-4-9-6(5)11-7/h3-4H,1-2H3,(H,8,9,10,11)",pKa1,9.77,20,"C=0.03 (K2), 0.02 (K3)",E3bg,Approximate,A30,,,"purine, 8-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2551,CN(C)C(=O)c1ncnc2nc[nH]c12,"InChI=1S/C8H9N5O/c1-13(2)8(14)6-5-7(11-3-9-5)12-4-10-6/h3-4H,1-2H3,(H,9,10,11,12)",pKaH1,0,not_stated,,"O5, O6",Very uncertain,G13,,,"purine, 6-dimethylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2551,CN(C)C(=O)c1ncnc2nc[nH]c12,"InChI=1S/C8H9N5O/c1-13(2)8(14)6-5-7(11-3-9-5)12-4-10-6/h3-4H,1-2H3,(H,9,10,11,12)",pKa1,7.9,not_stated,,"O5, O6",Uncertain,G13,,,"purine, 6-dimethylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2553,CCNc1nc(C)nc2nc[nH]c12,"InChI=1S/C8H11N5/c1-3-9-7-6-8(11-4-10-6)13-5(2)12-7/h4H,3H2,1-2H3,(H2,9,10,11,12,13)",pKaH1,5.01,20,"C=7X10-5, in 0.01M acetate buffers",O5,Uncertain,L68,,,"purine, 6-ethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2554,O=Cc1ncnc2nc[nH]c12,"InChI=1S/C6H4N4O/c11-1-4-5-6(9-2-7-4)10-3-8-5/h1-3H,(H,7,8,9,10)",pKaH1,2.4,not_stated,,O5,Uncertain,G15,,,"purine, 6-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2554,O=Cc1ncnc2nc[nH]c12,"InChI=1S/C6H4N4O/c11-1-4-5-6(9-2-7-4)10-3-8-5/h1-3H,(H,7,8,9,10)",pKa1,8.8,not_stated,,O5,Uncertain,G15,,,"purine, 6-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2555,NN=Cc1ncnc2nc[nH]c12,"InChI=1S/C6H6N6/c7-12-1-4-5-6(10-2-8-4)11-3-9-5/h1-3H,7H2,(H,8,9,10,11)",pKaH1,2.8,not_stated,,O5,Uncertain,G15,,,"purine, 6-hydrazonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2555,NN=Cc1ncnc2nc[nH]c12,"InChI=1S/C6H6N6/c7-12-1-4-5-6(10-2-8-4)11-3-9-5/h1-3H,7H2,(H,8,9,10,11)",pKa1,9.2,not_stated,,O5,Uncertain,G15,,,"purine, 6-hydrazonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2557,Oc1ncnc2nc[nH]c12,"InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",pKaH1,1.91,20,"C=0.025, as hydrochloride","E3bg, E3bg",Approximate,A30,,,"purine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2557,Oc1ncnc2nc[nH]c12,"InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",pKa1,8.96,20,C=0.005,E3bg,Approximate,A30,,,"purine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2557,Oc1ncnc2nc[nH]c12,"InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",pKa2,12.18,20,C=0.02,E3bg,Uncertain,A30,,,"purine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2557,Oc1ncnc2nc[nH]c12,"InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",pKa1,8.7,25,C=0.02,E3bh,Uncertain,O4,,,"purine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2558,Oc1nc2ncncc2[nH]1,"InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)",pKaH1,2.56,20,C=0.005,E3bg,Approximate,A30,,,"purine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2558,Oc1nc2ncncc2[nH]1,"InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)",pKa1,8.26,20,C=0.005,E3bg,Approximate,A30,,,"purine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2558,Oc1nc2ncncc2[nH]1,"InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)",pKa2,>12,20,C=0.005,E3bg,Uncertain,A30,,,"purine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2559,N=C(NO)c1ncnc2nc[nH]c12,"InChI=1S/C6H6N6O/c7-5(12-13)3-4-6(10-1-8-3)11-2-9-4/h1-2,13H,(H2,7,12)(H,8,9,10,11)",pKaH1,2,not_stated,,O5,Very uncertain,G13,,,"purine, 6-hydroxyamidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2559,N=C(NO)c1ncnc2nc[nH]c12,"InChI=1S/C6H6N6O/c7-5(12-13)3-4-6(10-1-8-3)11-2-9-4/h1-2,13H,(H2,7,12)(H,8,9,10,11)",pKa1,9.4,not_stated,,O5,Uncertain,G13,,,"purine, 6-hydroxyamidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin2560,ONc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)",pKaH1,1.23,,No details,O,Uncertain,S74,,,"purine, 6-hydroxylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2560,ONc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)",pKa1,6.73,,No details,O,Uncertain,S74,,,"purine, 6-hydroxylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2560,ONc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)",pKaH1,3.8,not_stated,No details,O5,Uncertain,G13,,,"purine, 6-hydroxylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2560,ONc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)",pKa1,9.83,not_stated,No details,O5,Uncertain,G13,,,"purine, 6-hydroxylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2560,ONc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)",pKa2,>12,not_stated,No details,"O5, E",Very uncertain,G13,,,"purine, 6-hydroxylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2561,Cn1cnc2cnc(O)nc21,"InChI=1S/C6H6N4O/c1-10-3-8-4-2-7-6(11)9-5(4)10/h2-3H,1H3,(H,7,9,11)",pKaH1,<1.5,20,C=0.01,E3bg,Uncertain,B129,,,"purine, 2-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2561,Cn1cnc2cnc(O)nc21,"InChI=1S/C6H6N4O/c1-10-3-8-4-2-7-6(11)9-5(4)10/h2-3H,1H3,(H,7,9,11)",pKa1,9.22,20,C=0.01,E3bg,Approximate,B129,,,"purine, 2-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2562,Cn1cnc2c(O)ncnc21,"InChI=1S/C6H6N4O/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)",pKaH1,1.83,20,C=0.01,E3bg,Uncertain,B129,,,"purine, 6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2562,Cn1cnc2c(O)ncnc21,"InChI=1S/C6H6N4O/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)",pKa1,9.35,20,C=0.01,E3bg,Approximate,B129,,,"purine, 6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2563,Cn1c(O)nc2ncncc21,"InChI=1S/C6H6N4O/c1-10-4-2-7-3-8-5(4)9-6(10)11/h2-3H,1H3,(H,7,8,9,11)",pKaH1,2.66,20,C=0.01,E3bg,Approximate,B129,,,"purine, 8-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2563,Cn1c(O)nc2ncncc21,"InChI=1S/C6H6N4O/c1-10-4-2-7-3-8-5(4)9-6(10)11/h2-3H,1H3,(H,7,8,9,11)",pKa1,8.23,20,C=0.01,E3bg,Approximate,B129,,,"purine, 8-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2564,OCc1nc2ncncc2[nH]1,"InChI=1S/C6H6N4O/c11-2-5-9-4-1-7-3-8-6(4)10-5/h1,3,11H,2H2,(H,7,8,9,10)",pKaH1,2.58,20,C=0.02,E3bg,Approximate,A19,,,"purine, 8-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2564,OCc1nc2ncncc2[nH]1,"InChI=1S/C6H6N4O/c11-2-5-9-4-1-7-3-8-6(4)10-5/h1,3,11H,2H2,(H,7,8,9,10)",pKa1,8.83,20,C=0.02,E3bg,Approximate,A19,,,"purine, 8-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2565,Cn1c(O)nc2cncnc21,"InChI=1S/C6H6N4O/c1-10-5-4(9-6(10)11)2-7-3-8-5/h2-3H,1H3,(H,9,11)",pKaH1,2.77,20,C=0.01,E3bg,Approximate,B129,,,"purine, 8-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2565,Cn1c(O)nc2cncnc21,"InChI=1S/C6H6N4O/c1-10-5-4(9-6(10)11)2-7-3-8-5/h2-3H,1H3,(H,9,11)",pKa1,9.08,20,C=0.01,E3bg,Approximate,B129,,,"purine, 8-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2566,Oc1nc(C(F)(F)F)nc2nc[nH]c12,"InChI=1S/C6H3F3N4O/c7-6(8,9)5-12-3-2(4(14)13-5)10-1-11-3/h1H,(H2,10,11,12,13,14)",pKaH1,1.1,not_stated,,O5,Uncertain,G14,,,"purine, 6-hydroxy-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2566,Oc1nc(C(F)(F)F)nc2nc[nH]c12,"InChI=1S/C6H3F3N4O/c7-6(8,9)5-12-3-2(4(14)13-5)10-1-11-3/h1H,(H2,10,11,12,13,14)",pKa1,5.1,not_stated,,O5,Uncertain,G14,,,"purine, 6-hydroxy-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2566,Oc1nc(C(F)(F)F)nc2nc[nH]c12,"InChI=1S/C6H3F3N4O/c7-6(8,9)5-12-3-2(4(14)13-5)10-1-11-3/h1H,(H2,10,11,12,13,14)",pKa2,11.2,not_stated,,O5,Uncertain,G14,,,"purine, 6-hydroxy-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2568,Cn1c(S)nc2cncnc21,"InChI=1S/C6H6N4S/c1-10-5-4(9-6(10)11)2-7-3-8-5/h2-3H,1H3,(H,9,11)",pKaH1,<2.5,20,C=0.002,E3bg,Uncertain,B129,,,"purine, 8-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2568,Cn1c(S)nc2cncnc21,"InChI=1S/C6H6N4S/c1-10-5-4(9-6(10)11)2-7-3-8-5/h2-3H,1H3,(H,9,11)",pKa1,7.5,20,C=0.002,E3bg,Approximate,B129,,,"purine, 8-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2569,COc1ncc2[nH]cnc2n1,"InChI=1S/C6H6N4O/c1-11-6-7-2-4-5(10-6)9-3-8-4/h2-3H,1H3,(H,7,8,9,10)",pKaH1,2.43,20,"C=0.001 (K1), 0.01 (K2)",E3bg,Uncertain,A30,,,"purine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2569,COc1ncc2[nH]cnc2n1,"InChI=1S/C6H6N4O/c1-11-6-7-2-4-5(10-6)9-3-8-4/h2-3H,1H3,(H,7,8,9,10)",pKa1,9.2,20,"C=0.001 (K1), 0.01 (K2)",E3bg,Uncertain,A30,,,"purine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2570,COc1ncnc2nc[nH]c12,"InChI=1S/C6H6N4O/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)",pKaH1,2.17,20,"C=0.02 (K1), 0.005 (K2)",E3bg,Approximate,A30,,,"purine, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2570,COc1ncnc2nc[nH]c12,"InChI=1S/C6H6N4O/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)",pKa1,9.18,20,"C=0.02 (K1), 0.005 (K2)",E3bg,Approximate,A30,,,"purine, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2571,COc1nc2ncncc2[nH]1,"InChI=1S/C6H6N4O/c1-11-6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)",pKaH1,3.11,20,C=0.01,E3bg,Approximate,B129,,,"purine, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2571,COc1nc2ncncc2[nH]1,"InChI=1S/C6H6N4O/c1-11-6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)",pKa1,7.76,20,C=0.01,E3bg,Approximate,B129,,,"purine, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2573,Cc1ncnc2nc[nH]c12,"InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)",pKaH1,2.5,20,C=0.1,E3bg,Uncertain,A30,,,"purine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2573,Cc1ncnc2nc[nH]c12,"InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)",pKa1,9.05,20,C=0.01,E3bg,Approximate,A30,,,"purine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2574,Cn1cnc2ncncc21,"InChI=1S/C6H6N4/c1-10-4-9-6-5(10)2-7-3-8-6/h2-4H,1H3",pKaH1,2.25,not_stated,,O5,Uncertain,B51,,,"purine, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2575,Cc1nc2ncncc2[nH]1,"InChI=1S/C6H6N4/c1-4-9-5-2-7-3-8-6(5)10-4/h2-3H,1H3,(H,7,8,9,10)",pKaH1,2.76,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Approximate,A30,,,"purine, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2575,Cc1nc2ncncc2[nH]1,"InChI=1S/C6H6N4/c1-4-9-5-2-7-3-8-6(5)10-4/h2-3H,1H3,(H,7,8,9,10)",pKa1,9.4,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Approximate,A30,,,"purine, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2576,Cn1cnc2cncnc21,"InChI=1S/C6H6N4/c1-10-4-9-5-2-7-3-8-6(5)10/h2-4H,1H3",pKaH1,2.27,20,C=0.1,E3bg,Approximate,A30,,,"purine, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2576,Cn1cnc2cncnc21,"InChI=1S/C6H6N4/c1-10-4-9-5-2-7-3-8-6(5)10/h2-4H,1H3",pKaH1,2.44,not_stated,C=0.1,O5,Uncertain,B51,,,"purine, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2578,CNc1nc2ncncc2[nH]1,"InChI=1S/C6H7N5/c1-7-6-10-4-2-8-3-9-5(4)11-6/h2-3H,1H3,(H2,7,8,9,10,11)",pKaH1,4.75,20,C=0.01,E3bg,Approximate,A30,,,"purine, 8-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2578,CNc1nc2ncncc2[nH]1,"InChI=1S/C6H7N5/c1-7-6-10-4-2-8-3-9-5(4)11-6/h2-3H,1H3,(H2,7,8,9,10,11)",pKa1,9.59,20,C=0.01,E3bg,Approximate,A30,,,"purine, 8-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2579,CNC(=O)c1ncnc2nc[nH]c12,"InChI=1S/C7H7N5O/c1-8-7(13)5-4-6(11-2-9-4)12-3-10-5/h2-3H,1H3,(H,8,13)(H,9,10,11,12)",pKaH1,1,not_stated,,O5 and O6,Uncertain,G13,,,"purine, 6-(N-methyl)carbamoyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2579,CNC(=O)c1ncnc2nc[nH]c12,"InChI=1S/C7H7N5O/c1-8-7(13)5-4-6(11-2-9-4)12-3-10-5/h2-3H,1H3,(H,8,13)(H,9,10,11,12)",pKa1,8.9,not_stated,,O5 and O6,Uncertain,G13,,,"purine, 6-(N-methyl)carbamoyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin2580,CNc1nc(C)nc2nc[nH]c12,"InChI=1S/C7H9N5/c1-4-11-6(8-2)5-7(12-4)10-3-9-5/h3H,1-2H3,(H2,8,9,10,11,12)",pKaH1,5.04,20,"C=1.1x10-4, in 0.01M acetate buffers",O5,Approximate,L68,,,"purine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2581,CSc1nc2cncnc2n1C,"InChI=1S/C7H8N4S/c1-11-6-5(3-8-4-9-6)10-7(11)12-2/h3-4H,1-2H3",pKaH1,2.95,20,C=0.01,E3bg,Approximate,B129,,,"purine, 9-methyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2582,CSc1ncc2[nH]cnc2n1,"InChI=1S/C6H6N4S/c1-11-6-7-2-4-5(10-6)9-3-8-4/h2-3H,1H3,(H,7,8,9,10)",pKaH1,1.89,20,C=0.0025,E3bg,Uncertain,A30,,,"purine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2582,CSc1ncc2[nH]cnc2n1,"InChI=1S/C6H6N4S/c1-11-6-7-2-4-5(10-6)9-3-8-4/h2-3H,1H3,(H,7,8,9,10)",pKa1,8.93,20,C=0.0025,E3bg,Approximate,A30,,,"purine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), -perrin2583,CSc1ncnc2nc[nH]c12,"InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)",pKaH1,0,20,C=0.0025,O6,Uncertain,A30,,,"purine, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2583,CSc1ncnc2nc[nH]c12,"InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)",pKa1,8.76,20,C=0.0025,E3bg,Approximate,A30,,,"purine, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin2584,CSc1nc2ncncc2[nH]1,"InChI=1S/C6H6N4S/c1-11-6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)",pKaH1,2.92,20,C=0.01,E3bg,Approximate,A30,,,"purine, 8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2584,CSc1nc2ncncc2[nH]1,"InChI=1S/C6H6N4S/c1-11-6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)",pKa1,7.7,20,C=0.01,E3bg,Approximate,A30,,,"purine, 8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2585,c1ccc(CCNc2ncnc3nc[nH]c23)cc1,"InChI=1S/C13H13N5/c1-2-4-10(5-3-1)6-7-14-12-11-13(16-8-15-11)18-9-17-12/h1-5,8-9H,6-7H2,(H2,14,15,16,17,18)",pKaH1,4.2,,No details,,Uncertain,L13,,,"purine, 6-phenethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2585,c1ccc(CCNc2ncnc3nc[nH]c23)cc1,"InChI=1S/C13H13N5/c1-2-4-10(5-3-1)6-7-14-12-11-13(16-8-15-11)18-9-17-12/h1-5,8-9H,6-7H2,(H2,14,15,16,17,18)",pKa1,10.1,,No details,,Uncertain,L13,,,"purine, 6-phenethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2586,c1ccc(-c2nc3ncncc3[nH]2)cc1,"InChI=1S/C11H8N4/c1-2-4-8(5-3-1)10-14-9-6-12-7-13-11(9)15-10/h1-7H,(H,12,13,14,15)",pKaH1,2.66,20,"C=0.0017, as hydrochloride",E3bg,Uncertain,A30,,,"purine, 8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2586,c1ccc(-c2nc3ncncc3[nH]2)cc1,"InChI=1S/C11H8N4/c1-2-4-8(5-3-1)10-14-9-6-12-7-13-11(9)15-10/h1-7H,(H,12,13,14,15)",pKa1,8.1,20,C=0.001,E3bg,Approximate,A30,,,"purine, 8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2587,NC(=O)NN=CC1N=CN=C2N=CN=C21,"InChI=1S/C7H7N7O/c8-7(15)14-13-1-4-5-6(11-2-9-4)12-3-10-5/h1-4H,(H3,8,14,15)",pKaH1,2.1,not_stated,,O5,Uncertain,G15,,,"purine, 6-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2587,NC(=O)NN=CC1N=CN=C2N=CN=C21,"InChI=1S/C7H7N7O/c8-7(15)14-13-1-4-5-6(11-2-9-4)12-3-10-5/h1-4H,(H3,8,14,15)",pKa1,9.1,not_stated,,O5,Uncertain,G15,,,"purine, 6-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin2587,NC(=O)NN=CC1N=CN=C2N=CN=C21,"InChI=1S/C7H7N7O/c8-7(15)14-13-1-4-5-6(11-2-9-4)12-3-10-5/h1-4H,(H3,8,14,15)",pKa2,>13,not_stated,,O5,Uncertain,G15,,,"purine, 6-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin2588,Nc1nc(N)c2[nH]c(N)nc2n1,"InChI=1S/C5H7N7/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H7,6,7,8,9,10,11,12)",pKaH2,2.31,20,C=0.033,E3bg,Approximate,A30,,,"purine, 2,6,8-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2588,Nc1nc(N)c2[nH]c(N)nc2n1,"InChI=1S/C5H7N7/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H7,6,7,8,9,10,11,12)",pKaH1,6.17,20,C=0.033,E3bg,Approximate,A30,,,"purine, 2,6,8-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2588,Nc1nc(N)c2[nH]c(N)nc2n1,"InChI=1S/C5H7N7/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H7,6,7,8,9,10,11,12)",pKa1,10.85,20,C=0.033,E3bg,Approximate,A30,,,"purine, 2,6,8-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2589,FC(F)(F)c1ncnc2nc[nH]c12,"InChI=1S/C6H3F3N4/c7-6(8,9)4-3-5(12-1-10-3)13-2-11-4/h1-2H,(H,10,11,12,13)",pKaH1,<0,not_stated,,O5,Uncertain,G14,,,"purine, 6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2589,FC(F)(F)c1ncnc2nc[nH]c12,"InChI=1S/C6H3F3N4/c7-6(8,9)4-3-5(12-1-10-3)13-2-11-4/h1-2H,(H,10,11,12,13)",pKa1,7.35,not_stated,,O5,Uncertain,G14,,,"purine, 6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2590,FC(F)(F)c1nc2ncncc2[nH]1,"InChI=1S/C6H3F3N4/c7-6(8,9)5-12-3-1-10-2-11-4(3)13-5/h1-2H,(H,10,11,12,13)",pKaH1,1,not_stated,,O5,Uncertain,G14,,,"purine, 8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2590,FC(F)(F)c1nc2ncncc2[nH]1,"InChI=1S/C6H3F3N4/c7-6(8,9)5-12-3-1-10-2-11-4(3)13-5/h1-2H,(H,10,11,12,13)",pKa1,5.12,not_stated,,O5,Uncertain,G14,,,"purine, 8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2591,NC(=O)Nc1ncnc2nc[nH]c12,"InChI=1S/C6H6N6O/c7-6(13)12-5-3-4(9-1-8-3)10-2-11-5/h1-2H,(H4,7,8,9,10,11,12,13)",pKaH1,2.35,not_stated,,O5,Uncertain,G13,,,"purine, 6-ureido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2591,NC(=O)Nc1ncnc2nc[nH]c12,"InChI=1S/C6H6N6O/c7-6(13)12-5-3-4(9-1-8-3)10-2-11-5/h1-2H,(H4,7,8,9,10,11,12,13)",pKa1,9.95,not_stated,,O5,Uncertain,G13,,,"purine, 6-ureido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2592,Nc1c2[nH]cnc2nc[n+]1[O-],"InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2H,6H2,(H,7,8,9)",pKaH1,2.69,20,No details,E3bg,Approximate,P21,,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2592,Nc1c2[nH]cnc2nc[n+]1[O-],"InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2H,6H2,(H,7,8,9)",pKa1,8.845,20,No details,E3bg,Approximate,P21,,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2592,Nc1c2[nH]cnc2nc[n+]1[O-],"InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2H,6H2,(H,7,8,9)",pKa2,15.4,20,No details,O7,Uncertain,P21,,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2592,Nc1c2[nH]cnc2nc[n+]1[O-],"InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2H,6H2,(H,7,8,9)",pKaH1,2.6,,No details,O,Uncertain,S74,,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2592,Nc1c2[nH]cnc2nc[n+]1[O-],"InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2H,6H2,(H,7,8,9)",pKa1,9,,No details,O,Uncertain,S74,,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2592,Nc1c2[nH]cnc2nc[n+]1[O-],"InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2H,6H2,(H,7,8,9)",pKa2,13,,No details,O,Very uncertain,S74,,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2594,Nc1ncnc2cn[nH]c12,"InChI=1S/C5H5N5/c6-5-4-3(1-9-10-4)7-2-8-5/h1-2H,(H,9,10)(H2,6,7,8)",pKaH1,4.96,20,"C=1.4x10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name “Pyrazolo(4',5'-4,5)pyrimidine, 6-amino-”","pyrazolo[4,3-d]pyrimidine, 7-amino-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2594,Nc1ncnc2cn[nH]c12,"InChI=1S/C5H5N5/c6-5-4-3(1-9-10-4)7-2-8-5/h1-2H,(H,9,10)(H2,6,7,8)",pKa1,10.19,20,"C=1.4x10-4, in 0.01M borate and phosphate buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(4',5'-4,5)pyrimidine, 6-amino-”","pyrazolo[4,3-d]pyrimidine, 7-amino-",['manual_inconsistent'],1,,perrin,,A,, -perrin2595,Cc1n[nH]c2c(N)ncnc12,"InChI=1S/C6H7N5/c1-3-4-5(11-10-3)6(7)9-2-8-4/h2H,1H3,(H,10,11)(H2,7,8,9)",pKaH1,4.98,,"C=1.3x10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name “Pyrazolo(4',5'-4,5)pyrimidine, 6-amino-3’-methyl-”","pyrazolo[4,3-d]pyrimidine, 7-amino-3-methyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2596,Cc1n[nH]c2c(Nc3ccccc3)ncnc12,"InChI=1S/C12H11N5/c1-8-10-11(17-16-8)12(14-7-13-10)15-9-5-3-2-4-6-9/h2-7H,1H3,(H,16,17)(H,13,14,15)",pKaH1,4.57,20,"C=8x10-5, in 0.01M acetate buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(4',5'-4,5)pyrimidine, 6-anilino-3’-methyl-”","pyrazolo[4,3-d]pyrimidine, 7-anilino-3-methyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2597,Cc1n[nH]c2c(NCc3ccccc3)ncnc12,"InChI=1S/C13H13N5/c1-9-11-12(18-17-9)13(16-8-15-11)14-7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,17,18)(H,14,15,16)",pKaH1,4.91,20,"C=8x10-5, in 0.01M acetate buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(4',5'-4,5)pyrimidine, 6-benzylamino-3'-methyl-”","pyrazolo[4,3-d]pyrimidine, 7-benzylamino-3-methyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2598,Cc1n[nH]c2c(NCc3ccco3)ncnc12,"InChI=1S/C11H11N5O/c1-7-9-10(16-15-7)11(14-6-13-9)12-5-8-3-2-4-17-8/h2-4,6H,5H2,1H3,(H,15,16)(H,12,13,14)",pKaH1,4.8,20,"C=9x10-5, in 0.01M acetate buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(4',5'-4,5)pyrimidine, 6-furfurylamino-3'-methyl-”","pyrazolo[4,3-d]pyrimidine, 7-furfurylamino-3-methyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2599,c1ncc2cn[nH]c2n1,"InChI=1S/C5H4N4/c1-4-2-8-9-5(4)7-3-6-1/h1-3H,(H,6,7,8,9)",pKaH1,2.8,20,"C=1.4x10-4, in 0.01M formate buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine”","Pyrazolo[3,4-d]pyrimidine",['manual_inconsistent'],1,,perrin,,AH,, -perrin2599,c1ncc2cn[nH]c2n1,"InChI=1S/C5H4N4/c1-4-2-8-9-5(4)7-3-6-1/h1-3H,(H,6,7,8,9)",pKa1,9.58,20,"C=1.4x10-4, in 0.01M borate buffers",O5,Approximate,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine”","Pyrazolo[3,4-d]pyrimidine",['manual_inconsistent'],1,,perrin,,A,, -perrin2600,Nc1ncnc2[nH]ncc12,"InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.55,20,"C=8x10-5, in 0.01M acetate (K1) and phosphate (K2) buffers",O8,Approximate,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-”","pyrazolo[3,4-d]pyrimidine, 4-amino-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2600,Nc1ncnc2[nH]ncc12,"InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10)",pKa1,10.88,20,"C=8x10-5, in 0.01M acetate (K1) and phosphate (K2) buffers",O8,Approximate,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-”","pyrazolo[3,4-d]pyrimidine, 4-amino-",['manual_inconsistent'],1,,perrin,,A,, -perrin2601,Cn1ncc2c(N)nc(Cl)nc21,"InChI=1S/C6H6ClN5/c1-12-5-3(2-9-12)4(8)10-6(7)11-5/h2H,1H3,(H2,8,10,11)",pKaH1,2.65,20,"C=1.3x10-4, in 0.01M glycine buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-2-chloro-1’-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-6-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2602,Cc1nc(N)c2cnn(C)c2n1,"InChI=1S/C7H9N5/c1-4-10-6(8)5-3-9-12(2)7(5)11-4/h3H,1-2H3,(H2,8,10,11)",pKaH1,4.96,20,"C=1.3x10-4, in 0.01M acetate and phosphate buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-1’,2-dimethyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2604,COc1nc(N)c2cnn(C)c2n1,"InChI=1S/C7H9N5O/c1-12-6-4(3-9-12)5(8)10-7(11-6)13-2/h3H,1-2H3,(H2,8,10,11)",pKaH1,3.62,20,"C=9x10-5, in 0.01M formate buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-2-methoxy-1’-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-6-methoxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2605,Cn1ncc2c(N)ncnc21,"InChI=1S/C6H7N5/c1-11-6-4(2-10-11)5(7)8-3-9-6/h2-3H,1H3,(H2,7,8,9)",pKaH1,4.28,20,"C=7x10-5, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-1’-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2606,Cc1nc(N)c2cn[nH]c2n1,"InChI=1S/C6H7N5/c1-3-9-5(7)4-2-8-11-6(4)10-3/h2H,1H3,(H3,7,8,9,10,11)",pKaH1,5.37,20,"C=1.4x10-4, in 0.01M phosphate buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-2-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-6-methyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2606,Cc1nc(N)c2cn[nH]c2n1,"InChI=1S/C6H7N5/c1-3-9-5(7)4-2-8-11-6(4)10-3/h2H,1H3,(H3,7,8,9,10,11)",pKa1,11.34,20,"C=1.4x10-4, in 0.01M phosphate buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-2-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-6-methyl-",['manual_inconsistent'],1,,perrin,,A,, -perrin2607,Cc1n[nH]c2ncnc(N)c12,"InChI=1S/C6H7N5/c1-3-4-5(7)8-2-9-6(4)11-10-3/h2H,1H3,(H3,7,8,9,10,11)",pKaH1,4.57,20,"C=1.3x10-4, in 0.01M acetate, buffers",O5,Approximate,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-3’-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-3-methyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2607,Cc1n[nH]c2ncnc(N)c12,"InChI=1S/C6H7N5/c1-3-4-5(7)8-2-9-6(4)11-10-3/h2H,1H3,(H3,7,8,9,10,11)",pKa1,11.15,20,"C=1.3x10-4, in 0.01M phosphate buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-3’-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-3-methyl-",['manual_inconsistent'],1,,perrin,,A,, -perrin2608,Cc1nc(N)c2cnn(-c3ccccc3)c2n1,"InChI=1S/C12H11N5/c1-8-15-11(13)10-7-14-17(12(10)16-8)9-5-3-2-4-6-9/h2-7H,1H3,(H2,13,15,16)",pKaH1,4.48,20,"C=4.2x10-5, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-2-methyl-1’-phenyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-6-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2609,Nc1ncnc2c1cnn2-c1ccccc1,"InChI=1S/C11H9N5/c12-10-9-6-15-16(11(9)14-7-13-10)8-4-2-1-3-5-8/h1-7H,(H2,12,13,14)",pKaH1,3.85,20,"C=1.2x10-4, in 0.01M formate and acetate buffers",O5,Approximate,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-1’-phenyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2610,c1ccc(Nc2ncnc3[nH]ncc23)cc1,"InChI=1S/C11H9N5/c1-2-4-8(5-3-1)15-10-9-6-14-16-11(9)13-7-12-10/h1-7H,(H2,12,13,14,15,16)",pKaH1,3.88,20,"C=10-4, in 0.01M formate and acetate buffers",O5,Approximate,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-anilino-”","pyrazolo[3,4-d]pyrimidine, 4-anilino-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2611,Cn1ncc2c(Nc3ccccc3)ncnc21,"InChI=1S/C12H11N5/c1-17-12-10(7-15-17)11(13-8-14-12)16-9-5-3-2-4-6-9/h2-8H,1H3,(H,13,14,16)",pKaH1,3.49,20,"C=9x10-5, in 0.01M formate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-anilino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-anilino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2612,c1ccc(CNc2ncnc3[nH]ncc23)cc1,"InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-7-16-17-12(10)15-8-14-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)",pKaH1,4.12,20,"C=9x10-5, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-benzylamino-""","pyrazolo[3,4-d]pyrimidine, 4-benzylamino-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2612,c1ccc(CNc2ncnc3[nH]ncc23)cc1,"InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-7-16-17-12(10)15-8-14-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)",pKa1,10.97,20,"C=9x10-5, in 0.01M phosphate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-benzylamino-""","pyrazolo[3,4-d]pyrimidine, 4-benzylamino-",['manual_inconsistent'],1,,perrin,,A,, -perrin2613,Cn1ncc2c(NCc3ccccc3)ncnc21,"InChI=1S/C13H13N5/c1-18-13-11(8-17-18)12(15-9-16-13)14-7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,14,15,16)",pKaH1,3.62,20,"C=9x10-5, in 0.01M formate buffers",O9,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-benzylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-benzylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2614,CNc1nc(NC)c2cn[nH]c2n1,"InChI=1S/C7H10N6/c1-8-5-4-3-10-13-6(4)12-7(9-2)11-5/h3H,1-2H3,(H3,8,9,10,11,12,13)",pKaH1,6.04,20,"C=10-4, in 0.01M phosphate buffers",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 2,6-bismethylamino-""","pyrazolo[3,4-d]pyrimidine, 6,4-bismethylamino-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2615,CCCCNc1ncnc2[nH]ncc12,"InChI=1S/C9H13N5/c1-2-3-4-10-8-7-5-13-14-9(7)12-6-11-8/h5-6H,2-4H2,1H3,(H2,10,11,12,13,14)",pKaH1,4.63,20,"C=1.1x10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-butylamino-""","pyrazolo[3,4-d]pyrimidine, 4-butylamino-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2615,CCCCNc1ncnc2[nH]ncc12,"InChI=1S/C9H13N5/c1-2-3-4-10-8-7-5-13-14-9(7)12-6-11-8/h5-6H,2-4H2,1H3,(H2,10,11,12,13,14)",pKa1,11.25,20,"C=1.1x10-4, in 0.01M phosphate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-butylamino-""","pyrazolo[3,4-d]pyrimidine, 4-butylamino-",['manual_inconsistent'],1,,perrin,,A,, -perrin2616,CCCCNc1ncnc2c1cnn2C,"InChI=1S/C10H15N5/c1-3-4-5-11-9-8-6-14-15(2)10(8)13-7-12-9/h6-7H,3-5H2,1-2H3,(H,11,12,13)",pKaH1,4.18,20,"C=1.1x10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-butylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-butylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2617,Clc1ccc(CNc2ncnc3[nH]ncc23)cc1,"InChI=1S/C12H10ClN5/c13-9-3-1-8(2-4-9)5-14-11-10-6-17-18-12(10)16-7-15-11/h1-4,6-7H,5H2,(H2,14,15,16,17,18)",pKaH1,3.92,20,"C=7x10-5, in 0.01M acetate buffers",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-(4-chlorobenzylamino)-""","pyrazolo[3,4-d]pyrimidine, 4-(4-chlorobenzylamino)-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2618,Nc1nc(N)c2cn[nH]c2n1,"InChI=1S/C5H6N6/c6-3-2-1-8-11-4(2)10-5(7)9-3/h1H,(H5,6,7,8,9,10,11)",pKaH1,5.54,20,"C=10-4, in 0.01M phosphate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 2,6-diamino-""","pyrazolo[3,4-d]pyrimidine, 6,4-diamino-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2619,Nc1nc(N)c2cnn(-c3ccccc3)c2n1,"InChI=1S/C11H10N6/c12-9-8-6-14-17(7-4-2-1-3-5-7)10(8)16-11(13)15-9/h1-6H,(H4,12,13,15,16)",pKaH1,4.45,20,"C=3.8x10-5, in 0.01M acetate buffers",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 2,6-diamino-1’-phenyl-""","pyrazolo[3,4-d]pyrimidine, 6,4-diamino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2620,CCN(CC)c1ncnc2[nH]ncc12,"InChI=1S/C9H13N5/c1-3-14(4-2)9-7-5-12-13-8(7)10-6-11-9/h5-6H,3-4H2,1-2H3,(H,10,11,12,13)",pKaH1,4.67,20,"C=6.3x10-5, in 0.01M acetate buffers",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-diethylamino-""","pyrazolo[3,4-d]pyrimidine, 4-diethylamino-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2621,Cc1ncc2cnn(C)c2n1,"InChI=1S/C7H8N4/c1-5-8-3-6-4-9-11(2)7(6)10-5/h3-4H,1-2H3",pKaH1,3.23,20,"C=1.4x10-5, in 0.01M formate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’,2-dimethyl-""","pyrazolo[3,4-d]pyrimidine, 1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2622,CN(C)c1ncnc2[nH]ncc12,"InChI=1S/C7H9N5/c1-12(2)7-5-3-10-11-6(5)8-4-9-7/h3-4H,1-2H3,(H,8,9,10,11)",pKaH1,4.49,20,"C=6x10-5, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-dimethylamino-""","pyrazolo[3,4-d]pyrimidine, 4-dimethylamino-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2622,CN(C)c1ncnc2[nH]ncc12,"InChI=1S/C7H9N5/c1-12(2)7-5-3-10-11-6(5)8-4-9-7/h3-4H,1-2H3,(H,8,9,10,11)",pKa1,11,20,"C=6x10-5, unstable in alkaline solutions",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-dimethylamino-""","pyrazolo[3,4-d]pyrimidine, 4-dimethylamino-",['manual_inconsistent'],1,,perrin,,A,,alkale -perrin2623,CN(C)c1ncnc2c1cnn2C,"InChI=1S/C8H11N5/c1-12(2)7-6-4-11-13(3)8(6)10-5-9-7/h4-5H,1-3H3",pKaH1,4.02,20,"C=1.2x10-4, in 0.01M acetate buffers",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-dimethylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-dimethylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2624,CNc1nc(C)nc2c1cnn2C,"InChI=1S/C8H11N5/c1-5-11-7(9-2)6-4-10-13(3)8(6)12-5/h4H,1-3H3,(H,9,11,12)",pKaH1,4.96,20,"C=1.2x10-4, in 0.01M acetate and phosphate buffers",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’,2-dimethyl-6-methylamino-""","pyrazolo[3,4-d]pyrimidine, 1,6-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2625,CCNc1ncnc2[nH]ncc12,"InChI=1S/C7H9N5/c1-2-8-6-5-3-11-12-7(5)10-4-9-6/h3-4H,2H2,1H3,(H2,8,9,10,11,12)",pKaH1,4.56,20,"C=1.3x10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-ethylamino-""","pyrazolo[3,4-d]pyrimidine, 4-ethylamino-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2625,CCNc1ncnc2[nH]ncc12,"InChI=1S/C7H9N5/c1-2-8-6-5-3-11-12-7(5)10-4-9-6/h3-4H,2H2,1H3,(H2,8,9,10,11,12)",pKa1,10.94,20,"C=1.3x10-4, in 0.01M phosphate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-ethylamino-""","pyrazolo[3,4-d]pyrimidine, 4-ethylamino-",['manual_inconsistent'],1,,perrin,,A,, -perrin2626,CCNc1ncnc2c1cnn2C,"InChI=1S/C8H11N5/c1-3-9-7-6-4-12-13(2)8(6)11-5-10-7/h4-5H,3H2,1-2H3,(H,9,10,11)",pKaH1,4.2,20,"C=1.2x10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-ethylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-ethylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2627,CCCCCCCCNc1ncnc2[nH]ncc12,"InChI=1S/C13H21N5/c1-2-3-4-5-6-7-8-14-12-11-9-17-18-13(11)16-10-15-12/h9-10H,2-8H2,1H3,(H2,14,15,16,17,18)",pKaH1,4.56,20,"C=8x10-5, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-(2-ethylhexyl)amino-""","pyrazolo[3,4-d]pyrimidine, 4-(6-ethylhexyl)amino-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2628,c1coc(CNc2ncnc3[nH]ncc23)c1,"InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-5-14-15-10(8)13-6-12-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)",pKaH1,3.97,20,"C=10-4, in 0.01M formate and acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-furfurylamino-""","pyrazolo[3,4-d]pyrimidine, 4-furfurylamino-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2629,Cn1ncc2c(NCc3ccco3)ncnc21,"InChI=1S/C11H11N5O/c1-16-11-9(6-15-16)10(13-7-14-11)12-5-8-3-2-4-17-8/h2-4,6-7H,5H2,1H3,(H,12,13,14)",pKaH1,3.76,20,"C=9x10-5, in 0.01M formate buffers",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-furfurylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-furfurylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2630,Cc1nc(NCc2ccco2)c2cn[nH]c2n1,"InChI=1S/C11H11N5O/c1-7-14-10(9-6-13-16-11(9)15-7)12-5-8-3-2-4-17-8/h2-4,6H,5H2,1H3,(H2,12,13,14,15,16)",pKaH1,4.61,20,"C=5x10-5, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-furfurylamino-2-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-furfurylamino-6-methyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2631,CCCCCCNc1ncnc2c1cnn2C,"InChI=1S/C12H19N5/c1-3-4-5-6-7-13-11-10-8-16-17(2)12(10)15-9-14-11/h8-9H,3-7H2,1-2H3,(H,13,14,15)",pKaH1,4.2,20,"C=8x10-5, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-hexylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-hexylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2633,CC(C)Nc1ncnc2[nH]ncc12,"InChI=1S/C8H11N5/c1-5(2)12-7-6-3-11-13-8(6)10-4-9-7/h3-5H,1-2H3,(H2,9,10,11,12,13)",pKaH1,4.58,20,"C=1.2x10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-isopropylamino-""","pyrazolo[3,4-d]pyrimidine, 4-isopropylamino-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2633,CC(C)Nc1ncnc2[nH]ncc12,"InChI=1S/C8H11N5/c1-5(2)12-7-6-3-11-13-8(6)10-4-9-7/h3-5H,1-2H3,(H2,9,10,11,12,13)",pKa1,11.03,20,"C=1.2x10-4, in 0.01M phosphate buffers",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-isopropylamino-""","pyrazolo[3,4-d]pyrimidine, 4-isopropylamino-",['manual_inconsistent'],1,,perrin,,A,, -perrin2634,COc1ncnc2c1cnn2C,"InChI=1S/C7H8N4O/c1-11-6-5(3-10-11)7(12-2)9-4-8-6/h3-4H,1-2H3",pKaH1,2.47,20,"C=1.3x10-4, in 0.01M glycine buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methoxy-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-methoxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2635,Cn1ncc2cncnc21,"InChI=1S/C6H6N4/c1-10-6-5(3-9-10)2-7-4-8-6/h2-4H,1H3",pKaH1,2.46,20,"C=1.5x10-4, in 0.01M glycine buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2636,CNc1ncnc2[nH]ncc12,"InChI=1S/C6H7N5/c1-7-5-4-2-10-11-6(4)9-3-8-5/h2-3H,1H3,(H2,7,8,9,10,11)",pKaH1,4.49,20,"C=6x10-5, in 0.01M acetate buffers",O6,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methylamino-""","pyrazolo[3,4-d]pyrimidine, 4-methylamino-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2636,CNc1ncnc2[nH]ncc12,"InChI=1S/C6H7N5/c1-7-5-4-2-10-11-6(4)9-3-8-5/h2-3H,1H3,(H2,7,8,9,10,11)",pKa1,10.59,20,"C=6x10-5, in 0.01M phosphate buffers",O6,Unknown,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methylamino-""","pyrazolo[3,4-d]pyrimidine, 4-methylamino-",['manual_inconsistent'],1,,perrin,,A,, -perrin2637,CNc1nc(SC)nc2[nH]ncc12,"InChI=1S/C7H9N5S/c1-8-5-4-3-9-12-6(4)11-7(10-5)13-2/h3H,1-2H3,(H2,8,9,10,11,12)",pKaH1,3.57,20,"C=1.1x10-5, in 0.01M formate and phosphate buffers",O6,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methylamino-2-methylthio-""","pyrazolo[3,4-d]pyrimidine, 4-methylamino-6-methylthio-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2637,CNc1nc(SC)nc2[nH]ncc12,"InChI=1S/C7H9N5S/c1-8-5-4-3-9-12-6(4)11-7(10-5)13-2/h3H,1-2H3,(H2,8,9,10,11,12)",pKa1,11.44,20,"C=1.1x10-5, in 0.01M formate and phosphate buffers",O6,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methylamino-2-methylthio-""","pyrazolo[3,4-d]pyrimidine, 4-methylamino-6-methylthio-",['manual_inconsistent'],1,,perrin,,A,, -perrin2639,CC(C)Nc1ncnc2c1cnn2C,"InChI=1S/C9H13N5/c1-6(2)13-8-7-4-12-14(3)9(7)11-5-10-8/h4-6H,1-3H3,(H,10,11,13)",pKaH1,4.18,20,"C=1.2x10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’-methyl-6-isopropylamino-""","pyrazolo[3,4-d]pyrimidine, 1-methyl-4-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2640,CNc1ncnc2c1cnn2C,"InChI=1S/C7H9N5/c1-8-6-5-3-11-12(2)7(5)10-4-9-6/h3-4H,1-2H3,(H,8,9,10)",pKaH1,4.2,20,"C=1.2x10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’-methyl-6-methylamino-""","pyrazolo[3,4-d]pyrimidine, 1-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2641,CNc1nc(C)nc2[nH]ncc12,"InChI=1S/C7H9N5/c1-4-10-6(8-2)5-3-9-12-7(5)11-4/h3H,1-2H3,(H2,8,9,10,11,12)",pKaH1,5.52,20,"C=1.3x10-4, in 0.01M phosphate buffers",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 2-methyl-6-methylamino-""","pyrazolo[3,4-d]pyrimidine, 6-methyl-4-methylamino-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2641,CNc1nc(C)nc2[nH]ncc12,"InChI=1S/C7H9N5/c1-4-10-6(8-2)5-3-9-12-7(5)11-4/h3H,1-2H3,(H2,8,9,10,11,12)",pKa1,11.31,20,"C=1.3x10-4, in 0.01M phosphate buffers",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 2-methyl-6-methylamino-""","pyrazolo[3,4-d]pyrimidine, 6-methyl-4-methylamino-",['manual_inconsistent'],1,,perrin,,A,, -perrin2642,CCCNc1ncnc2c1cnn2C,"InChI=1S/C9H13N5/c1-3-4-10-8-7-5-13-14(2)9(7)12-6-11-8/h5-6H,3-4H2,1-2H3,(H,10,11,12)",pKaH1,4.21,20,"C=1.1x10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’-methyl-6-propylamino-""","pyrazolo[3,4-d]pyrimidine, 1-methyl-4-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2644,CSc1ncnc2[nH]ncc12,"InChI=1S/C6H6N4S/c1-11-6-4-2-9-10-5(4)7-3-8-6/h2-3H,1H3,(H,7,8,9,10)",pKaH1,1,20,"C=6x10-5, in aq. HCl solutions",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methylthio-""","pyrazolo[3,4-d]pyrimidine, 4-methylthio-",['manual_inconsistent'],1,,perrin,,AH,,HCl -perrin2644,CSc1ncnc2[nH]ncc12,"InChI=1S/C6H6N4S/c1-11-6-4-2-9-10-5(4)7-3-8-6/h2-3H,1H3,(H,7,8,9,10)",pKa1,9.69,20,"C=6x10-5, in 0.01M borate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methylthio-""","pyrazolo[3,4-d]pyrimidine, 4-methylthio-",['manual_inconsistent'],1,,perrin,,A,, -perrin2645,c1ccc(CCNc2ncnc3[nH]ncc23)cc1,"InChI=1S/C13H13N5/c1-2-4-10(5-3-1)6-7-14-12-11-8-17-18-13(11)16-9-15-12/h1-5,8-9H,6-7H2,(H2,14,15,16,17,18)",pKaH1,4.34,20,"C=10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-phenethylamino-""","pyrazolo[3,4-d]pyrimidine, 4-phenethylamino-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2646,CCCNc1ncnc2[nH]ncc12,"InChI=1S/C8H11N5/c1-2-3-9-7-6-4-12-13-8(6)11-5-10-7/h4-5H,2-3H2,1H3,(H2,9,10,11,12,13)",pKaH1,4.54,20,"C=1.1x10-4, In 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-propylamino-""","pyrazolo[3,4-d]pyrimidine, 4-propylamino-",['manual_inconsistent'],1,,perrin,,AH,, -perrin2647,c1cnc2nccnc2n1,InChI=1S/C6H4N4/c1-2-8-6-5(7-1)9-3-4-10-6/h1-4H,pKaH1,2.47,20,"Equilibrium pK, cation hydrates covalently",O5,Approximate,A72,,,"1,4,5,8-Tetra-azanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2648,Cc1nc2nc(C)c(C)nc2nc1C,InChI=1S/C10H12N4/c1-5-6(2)12-10-9(11-5)13-7(3)8(4)14-10/h1-4H3,pKaH1,-0.02,20,In aq. HCl solutions,O6,Approximate,A72,,,"1,4,5,8-Tetra-azanaphthalene, 2,3,6,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin2649,Nc1ncnc2scnc12,"InChI=1S/C5H4N4S/c6-4-3-5(8-1-7-4)10-2-9-3/h1-2H,(H2,6,7,8)",pKaH1,2.74,20,C=0.01,E3bg,Approximate,B129,,,"thiazolo[5,4-d]pyrimidine, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2650,CCCCc1nc(N)c2ncsc2n1,"InChI=1S/C9H12N4S/c1-2-3-4-6-12-8(10)7-9(13-6)14-5-11-7/h5H,2-4H2,1H3,(H2,10,12,13)",pKaH1,3.46,20,C=0.01,E3bg,Approximate,B129,,,"thiazolo[5,4-d]pyrimidine, 7-amino-5-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2651,Cc1nc(N)c2ncsc2n1,"InChI=1S/C6H6N4S/c1-3-9-5(7)4-6(10-3)11-2-8-4/h2H,1H3,(H2,7,9,10)",pKaH1,3.54,20,C=0.005,E3bg,Approximate,B129,,,"thiazolo[5,4-d]pyrimidine, 7-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2652,CNc1ncnc2scnc12,"InChI=1S/C6H6N4S/c1-7-5-4-6(9-2-8-5)11-3-10-4/h2-3H,1H3,(H,7,8,9)",pKaH1,2.81,20,C=0.01,E3bg,Approximate,B129,,,"thiazolo[5,4-d]pyrimidine, 7-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2653,c1ncc2[nH]nnc2n1,"InChI=1S/C4H3N5/c1-3-4(6-2-5-1)8-9-7-3/h1-2H,(H,5,6,7,8,9)",pKaH1,2.03,not_stated,C=0.1,E3b,Uncertain,B50,," Note from transcription: Original name “1,2,3-Triazolo(5’,4’-4,5)pyrimidine”",8-Azapurine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2653,c1ncc2[nH]nnc2n1,"InChI=1S/C4H3N5/c1-3-4(6-2-5-1)8-9-7-3/h1-2H,(H,5,6,7,8,9)",pKa1,4.96,not_stated,C=0.1,E3b,Uncertain,B50,," Note from transcription: Original name “1,2,3-Triazolo(5’,4’-4,5)pyrimidine”",8-Azapurine,['manual_inconsistent'],1,,perrin,,A,, -perrin2653,c1ncc2[nH]nnc2n1,"InChI=1S/C4H3N5/c1-3-4(6-2-5-1)8-9-7-3/h1-2H,(H,5,6,7,8,9)",pKaH1,2.1,,C=0.1,O,Uncertain,F12,," Note from transcription: Original name “1,2,3-Triazolo(5’,4’-4,5)pyrimidine”",8-Azapurine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2653,c1ncc2[nH]nnc2n1,"InChI=1S/C4H3N5/c1-3-4(6-2-5-1)8-9-7-3/h1-2H,(H,5,6,7,8,9)",pKa1,4.9,,C=0.1,O,Uncertain,F12,," Note from transcription: Original name “1,2,3-Triazolo(5’,4’-4,5)pyrimidine”",8-Azapurine,['manual_inconsistent'],1,,perrin,,A,, -perrin2655,c1ccc2nc3ccccc3cc2c1,InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H,pKaH1,5.58,20,"C=2x10-4, buffer conc. 0.01M",O5,Approximate,A50,, For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2655,c1ccc2nc3ccccc3cc2c1,InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H,pKaH1,5.45,15,Extrapolation from results in aq. methanol,O5,Uncertain,P18,, For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2655,c1ccc2nc3ccccc3cc2c1,InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H,pKaH1,5.15,30,Extrapolation from results in aq. methanol,O5,Uncertain,P18,, For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2655,c1ccc2nc3ccccc3cc2c1,InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H,pKaH1,4.85,45,Extrapolation from results in aq. methanol,O5,Uncertain,P18,, For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2655,c1ccc2nc3ccccc3cc2c1,InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H,pKaH1,5.45,not_stated,Extrapolation from results in aq. methanol,O,Uncertain,W15,, For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2655,c1ccc2nc3ccccc3cc2c1,InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H,pKaH(excited),10.97,15,pK of excited species C=7x10-5,Fluorescence,Uncertain,W15,, For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2655,c1ccc2nc3ccccc3cc2c1,InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H,pKaH(excited),10.65,25,pK of excited species C=7x10-5,Fluorescence,Uncertain,W15,, For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2655,c1ccc2nc3ccccc3cc2c1,InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H,pKaH(excited),10.4,35,pK of excited species C=7x10-5,Fluorescence,Uncertain,W15,, For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2656,Nc1cccc2nc3ccccc3cc12,"InChI=1S/C13H10N2/c14-11-5-3-7-13-10(11)8-9-4-1-2-6-12(9)15-13/h1-8H,14H2",pKaH1,6,20,"C=1.7x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2657,Nc1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H10N2/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)15-13/h1-8H,14H2",pKaH1,5.84,20,"C=1.7x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2658,Nc1ccc2cc3ccccc3nc2c1,"InChI=1S/C13H10N2/c14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11/h1-8H,14H2",pKaH1,8,20,"C=2x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2659,Nc1cccc2cc3ccccc3nc12,"InChI=1S/C13H10N2/c14-11-6-3-5-10-8-9-4-1-2-7-12(9)15-13(10)11/h1-8H,14H2",pKaH1,4.36,20,"C=3x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2660,Nc1c2ccccc2nc2ccccc12,"InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)",pKaH1,9.95,20,"C=4x10-4, in 0.01M buffers",O5,Approximate,A38,, For pKs of fluoro- derivatives of 9-aminoacridine in 50% ethanol see ref. W29,"acridine, 9-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2661,Nc1ccc2cc3cc(C(=O)O)ccc3nc2c1,"InChI=1S/C14H10N2O2/c15-11-3-1-8-5-10-6-9(14(17)18)2-4-12(10)16-13(8)7-11/h1-7H,15H2,(H,17,18)",pKaH1,2.3,20,"C=10-5, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 3-amino-7-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2661,Nc1ccc2cc3cc(C(=O)O)ccc3nc2c1,"InChI=1S/C14H10N2O2/c15-11-3-1-8-5-10-6-9(14(17)18)2-4-12(10)16-13(8)7-11/h1-7H,15H2,(H,17,18)",pKa1,8,20,"C=10-5, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 3-amino-7-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2662,Nc1ccc2cc3ccc(Cl)cc3nc2c1,"InChI=1S/C13H9ClN2/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,15H2",pKaH1,7.22,20,"C=10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 3-amino-6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2663,Nc1ccc2cc3cc(Cl)ccc3nc2c1,"InChI=1S/C13H9ClN2/c14-10-2-4-12-9(6-10)5-8-1-3-11(15)7-13(8)16-12/h1-7H,15H2",pKaH1,6.91,20,"C=10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 3-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2664,Nc1ccc2c(Cl)c3ccccc3nc2c1,"InChI=1S/C13H9ClN2/c14-13-9-3-1-2-4-11(9)16-12-7-8(15)5-6-10(12)13/h1-7H,15H2",pKaH1,6.7,20,"C=10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 3-amino-9-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2665,CCOc1ccc2c(N)c3cc([N+](=O)[O-])ccc3nc2c1,"InChI=1S/C15H13N3O3/c1-2-21-10-4-5-11-14(8-10)17-13-6-3-9(18(19)20)7-12(13)15(11)16/h3-8H,2H2,1H3,(H2,16,17)",pKaH1,7.5,20,"C=10-4, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 9-amino-3-ethoxy-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2666,Nc1c2ccccc2nc2cccc(O)c12,"InChI=1S/C13H10N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-7,16H,(H2,14,15)",pKaH1,5.57,20,"C=2x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 9-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2666,Nc1c2ccccc2nc2cccc(O)c12,"InChI=1S/C13H10N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-7,16H,(H2,14,15)",pKaH1(50% ethanol),6,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 9-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol -perrin2666,Nc1c2ccccc2nc2cccc(O)c12,"InChI=1S/C13H10N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-7,16H,(H2,14,15)",pKaH2(50% ethanol),12.3,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 9-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol -perrin2667,Nc1c2ccccc2nc2ccc(O)cc12,"InChI=1S/C13H10N2O/c14-13-9-3-1-2-4-11(9)15-12-6-5-8(16)7-10(12)13/h1-7,16H,(H2,14,15)",pKaH1,7.67,20,"C=2x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 9-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2667,Nc1c2ccccc2nc2ccc(O)cc12,"InChI=1S/C13H10N2O/c14-13-9-3-1-2-4-11(9)15-12-6-5-8(16)7-10(12)13/h1-7,16H,(H2,14,15)",pKaH1(50% ethanol),8.55,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 9-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol -perrin2667,Nc1c2ccccc2nc2ccc(O)cc12,"InChI=1S/C13H10N2O/c14-13-9-3-1-2-4-11(9)15-12-6-5-8(16)7-10(12)13/h1-7,16H,(H2,14,15)",pKaH2(50% ethanol),>12,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 9-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol -perrin2668,Nc1c2ccccc2nc2cc(O)ccc12,"InChI=1S/C13H10N2O/c14-13-9-3-1-2-4-11(9)15-12-7-8(16)5-6-10(12)13/h1-7,16H,(H2,14,15)",pKaH1,6.59,20,"C=2x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 3-amino-3-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2668,Nc1c2ccccc2nc2cc(O)ccc12,"InChI=1S/C13H10N2O/c14-13-9-3-1-2-4-11(9)15-12-7-8(16)5-6-10(12)13/h1-7,16H,(H2,14,15)",pKaH1(50% ethanol),7.18,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 3-amino-3-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,50% ethanol -perrin2668,Nc1c2ccccc2nc2cc(O)ccc12,"InChI=1S/C13H10N2O/c14-13-9-3-1-2-4-11(9)15-12-7-8(16)5-6-10(12)13/h1-7,16H,(H2,14,15)",pKaH2(50% ethanol),>12,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 3-amino-3-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,50% ethanol -perrin2669,Nc1c2ccccc2nc2c(O)cccc12,"InChI=1S/C13H10N2O/c14-12-8-4-1-2-6-10(8)15-13-9(12)5-3-7-11(13)16/h1-7,16H,(H2,14,15)",pKaH1,7.01,20,"C=2x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 9-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2669,Nc1c2ccccc2nc2c(O)cccc12,"InChI=1S/C13H10N2O/c14-12-8-4-1-2-6-10(8)15-13-9(12)5-3-7-11(13)16/h1-7,16H,(H2,14,15)",pKaH1(50% ethanol),7.79,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 9-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol -perrin2669,Nc1c2ccccc2nc2c(O)cccc12,"InChI=1S/C13H10N2O/c14-12-8-4-1-2-6-10(8)15-13-9(12)5-3-7-11(13)16/h1-7,16H,(H2,14,15)",pKaH2(50% ethanol),>12,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 9-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol -perrin2670,COC(=O)c1ccc2nc3cc(N)ccc3cc2c1,"InChI=1S/C15H12N2O2/c1-19-15(18)10-3-5-13-11(7-10)6-9-2-4-12(16)8-14(9)17-13/h2-8H,16H2,1H3",pKaH1,7.1,20,"C=10-5, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 3-amino-7-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2671,Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1,"InChI=1S/C13H10N2O3S/c14-10-2-1-8-5-9-6-11(19(16,17)18)3-4-12(9)15-13(8)7-10/h1-7H,14H2,(H,16,17,18)",pKaH1,<2,20,"C=5x10-5, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 3-amino-7-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2671,Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1,"InChI=1S/C13H10N2O3S/c14-10-2-1-8-5-9-6-11(19(16,17)18)3-4-12(9)15-13(8)7-10/h1-7H,14H2,(H,16,17,18)",pKa1,7.6,20,"C=5x10-5, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 3-amino-7-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2672,O=C(O)c1ccc2nc3ccccc3cc2c1,"InChI=1S/C14H9NO2/c16-14(17)10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)15-13/h1-8H,(H,16,17)",pKaH2,5.26,20,"C=8x10-5, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2672,O=C(O)c1ccc2nc3ccccc3cc2c1,"InChI=1S/C14H9NO2/c16-14(17)10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)15-13/h1-8H,(H,16,17)",pKaH1(50% ethanol),2.9,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol -perrin2672,O=C(O)c1ccc2nc3ccccc3cc2c1,"InChI=1S/C14H9NO2/c16-14(17)10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)15-13/h1-8H,(H,16,17)",pKaH2(50% ethanol),5.42,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol -perrin2673,O=C(O)c1cccc2cc3ccccc3nc12,"InChI=1S/C14H9NO2/c16-14(17)11-6-3-5-10-8-9-4-1-2-7-12(9)15-13(10)11/h1-8H,(H,16,17)",pKaH2,7.76,20,"C=2x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2673,O=C(O)c1cccc2cc3ccccc3nc12,"InChI=1S/C14H9NO2/c16-14(17)11-6-3-5-10-8-9-4-1-2-7-12(9)15-13(10)11/h1-8H,(H,16,17)",pKaH1(50% ethanol),3.1,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol -perrin2673,O=C(O)c1cccc2cc3ccccc3nc12,"InChI=1S/C14H9NO2/c16-14(17)11-6-3-5-10-8-9-4-1-2-7-12(9)15-13(10)11/h1-8H,(H,16,17)",pKaH2(50% ethanol),7.98,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol -perrin2674,O=C(O)c1c2ccccc2nc2ccccc12,"InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)",pKaH1,3,20,"C=3x10-5, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 9-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2674,O=C(O)c1c2ccccc2nc2ccccc12,"InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)",pKa1,5,20,"C=3x10-5, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 9-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2675,CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C22H28ClN3O/c1-4-26(5-2)13-7-6-12-24-22-18-10-8-16(23)14-21(18)25-20-11-9-17(27-3)15-19(20)22/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,24,25)",pKaH(dihydrochloride),8.1,18,"C=0.01, as dihydrochloride -pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(4-diethylaminobutylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18?,50% ethanol -perrin2675,CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C22H28ClN3O/c1-4-26(5-2)13-7-6-12-24-22-18-10-8-16(23)14-21(18)25-20-11-9-17(27-3)15-19(20)22/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,24,25)",pKaH1,10.16,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(4-diethylaminobutylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2675,CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C22H28ClN3O/c1-4-26(5-2)13-7-6-12-24-22-18-10-8-16(23)14-21(18)25-20-11-9-17(27-3)15-19(20)22/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,24,25)",pKaH2,7.96,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(4-diethylaminobutylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2675,CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C22H28ClN3O/c1-4-26(5-2)13-7-6-12-24-22-18-10-8-16(23)14-21(18)25-20-11-9-17(27-3)15-19(20)22/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,24,25)",pKaH2,7.99,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(4-diethylaminobutylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2676,CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C20H24ClN3O/c1-4-24(5-2)11-10-22-20-16-8-6-14(21)12-19(16)23-18-9-7-15(25-3)13-17(18)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,23)",pKaH(dihydrochloride),7.29,18,"C=0.01, as dihydrochloride -pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(2-diethylaminoethylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18?,50% ethanol -perrin2676,CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C20H24ClN3O/c1-4-24(5-2)11-10-22-20-16-8-6-14(21)12-19(16)23-18-9-7-15(25-3)13-17(18)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,23)",pKaH1,9.68,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(2-diethylaminoethylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2676,CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C20H24ClN3O/c1-4-24(5-2)11-10-22-20-16-8-6-14(21)12-19(16)23-18-9-7-15(25-3)13-17(18)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,23)",pKaH2,7.29,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(2-diethylaminoethylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2676,CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C20H24ClN3O/c1-4-24(5-2)11-10-22-20-16-8-6-14(21)12-19(16)23-18-9-7-15(25-3)13-17(18)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,23)",pKaH2,7.31,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(2-diethylaminoethylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2677,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C25H34ClN3O/c1-4-29(5-2)16-10-8-6-7-9-15-27-25-21-13-11-19(26)17-24(21)28-23-14-12-20(30-3)18-22(23)25/h11-14,17-18H,4-10,15-16H2,1-3H3,(H,27,28)",pKaH(dihydrochloride),6.47,18,"C=0.01, as dihydrochloride -pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(7-diethylaminoheptylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18?,50% ethanol -perrin2677,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C25H34ClN3O/c1-4-29(5-2)16-10-8-6-7-9-15-27-25-21-13-11-19(26)17-24(21)28-23-14-12-20(30-3)18-22(23)25/h11-14,17-18H,4-10,15-16H2,1-3H3,(H,27,28)",pKaH1,10.41,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(7-diethylaminoheptylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2677,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C25H34ClN3O/c1-4-29(5-2)16-10-8-6-7-9-15-27-25-21-13-11-19(26)17-24(21)28-23-14-12-20(30-3)18-22(23)25/h11-14,17-18H,4-10,15-16H2,1-3H3,(H,27,28)",pKaH2,8.21,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(7-diethylaminoheptylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2677,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C25H34ClN3O/c1-4-29(5-2)16-10-8-6-7-9-15-27-25-21-13-11-19(26)17-24(21)28-23-14-12-20(30-3)18-22(23)25/h11-14,17-18H,4-10,15-16H2,1-3H3,(H,27,28)",pKaH2,8.23,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(7-diethylaminoheptylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2678,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C24H32ClN3O/c1-4-28(5-2)15-9-7-6-8-14-26-24-20-12-10-18(25)16-23(20)27-22-13-11-19(29-3)17-21(22)24/h10-13,16-17H,4-9,14-15H2,1-3H3,(H,26,27)",pKaH(dihydrochloride),8.26,18,"C=0.01, as dihydrochloride -pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(6-diethylaminohexylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18?,50% ethanol -perrin2678,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C24H32ClN3O/c1-4-28(5-2)15-9-7-6-8-14-26-24-20-12-10-18(25)16-23(20)27-22-13-11-19(29-3)17-21(22)24/h10-13,16-17H,4-9,14-15H2,1-3H3,(H,26,27)",pKaH1,10.35,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(6-diethylaminohexylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2678,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C24H32ClN3O/c1-4-28(5-2)15-9-7-6-8-14-26-24-20-12-10-18(25)16-23(20)27-22-13-11-19(29-3)17-21(22)24/h10-13,16-17H,4-9,14-15H2,1-3H3,(H,26,27)",pKaH2,8.17,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(6-diethylaminohexylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2678,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C24H32ClN3O/c1-4-28(5-2)15-9-7-6-8-14-26-24-20-12-10-18(25)16-23(20)27-22-13-11-19(29-3)17-21(22)24/h10-13,16-17H,4-9,14-15H2,1-3H3,(H,26,27)",pKaH2,8.19,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(6-diethylaminohexylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2679,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)",pKaH(dihydrochloride),7.77,18,"C=0.01, as dihydrochloride -pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,, Other measurements: C30,"acridine, 3-chloro-9-(4-diethylamino-1-methyl)butylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,18?,50% ethanol -perrin2679,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)",pKaH1,10.18,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions, Other measurements: C30,"acridine, 3-chloro-9-(4-diethylamino-1-methyl)butylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2679,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)",pKaH2,7.69,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions, Other measurements: C30,"acridine, 3-chloro-9-(4-diethylamino-1-methyl)butylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2679,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)",pKaH2,7.73,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions, Other measurements: C30,"acridine, 3-chloro-9-(4-diethylamino-1-methyl)butylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2679,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)",pKaH3,-6.49,30,"In aq. H2SO4 solutions -pH scale of Michaelis and Granick (ref. M42)",O6,Uncertain,I8,, Other measurements: C30,"acridine, 3-chloro-9-(4-diethylamino-1-methyl)butylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,,H2SO4 -perrin2680,CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C21H26ClN3O/c1-5-25(6-2)13-14(3)23-21-17-9-7-15(22)11-20(17)24-19-10-8-16(26-4)12-18(19)21/h7-12,14H,5-6,13H2,1-4H3,(H,23,24)",pKaH(dihydrochloride),6.93,18,"C=0.01, as dihydrochloride -pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(2-diethylamino-1-methyl)ethylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,18?,50% ethanol -perrin2680,CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C21H26ClN3O/c1-5-25(6-2)13-14(3)23-21-17-9-7-15(22)11-20(17)24-19-10-8-16(26-4)12-18(19)21/h7-12,14H,5-6,13H2,1-4H3,(H,23,24)",pKaH1,9.65,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(2-diethylamino-1-methyl)ethylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2680,CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C21H26ClN3O/c1-5-25(6-2)13-14(3)23-21-17-9-7-15(22)11-20(17)24-19-10-8-16(26-4)12-18(19)21/h7-12,14H,5-6,13H2,1-4H3,(H,23,24)",pKaH2,7.06,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(2-diethylamino-1-methyl)ethylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2680,CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C21H26ClN3O/c1-5-25(6-2)13-14(3)23-21-17-9-7-15(22)11-20(17)24-19-10-8-16(26-4)12-18(19)21/h7-12,14H,5-6,13H2,1-4H3,(H,23,24)",pKaH2,7.1,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(2-diethylamino-1-methyl)ethylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2680,CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C21H26ClN3O/c1-5-25(6-2)13-14(3)23-21-17-9-7-15(22)11-20(17)24-19-10-8-16(26-4)12-18(19)21/h7-12,14H,5-6,13H2,1-4H3,(H,23,24)",pKaH3,-9.2,30,"In aq. H2SO4 solutions -pH scale of Michaelis and Granick (ref. M42)",O6,Very uncertain,I8,,,"acridine, 3-chloro-9-(2-diethylamino-1-methyl)ethylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,,H2SO4 -perrin2681,CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C27H38ClN3O/c1-5-31(6-2)17-11-9-7-8-10-12-20(3)29-27-23-15-13-21(28)18-26(23)30-25-16-14-22(32-4)19-24(25)27/h13-16,18-20H,5-12,17H2,1-4H3,(H,29,30)",pKaH1,10.4,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(8-diethylamino-1-methyl)octylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2681,CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C27H38ClN3O/c1-5-31(6-2)17-11-9-7-8-10-12-20(3)29-27-23-15-13-21(28)18-26(23)30-25-16-14-22(32-4)19-24(25)27/h13-16,18-20H,5-12,17H2,1-4H3,(H,29,30)",pKaH2,7.98,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(8-diethylamino-1-methyl)octylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2681,CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C27H38ClN3O/c1-5-31(6-2)17-11-9-7-8-10-12-20(3)29-27-23-15-13-21(28)18-26(23)30-25-16-14-22(32-4)19-24(25)27/h13-16,18-20H,5-12,17H2,1-4H3,(H,29,30)",pKaH2,8.03,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(8-diethylamino-1-methyl)octylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2681,CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C27H38ClN3O/c1-5-31(6-2)17-11-9-7-8-10-12-20(3)29-27-23-15-13-21(28)18-26(23)30-25-16-14-22(32-4)19-24(25)27/h13-16,18-20H,5-12,17H2,1-4H3,(H,29,30)",pKaH3,-5.95,30,"In aq. H2SO4 solutions -pH scale of Michaelis and Granick (ref. M42)",O6,Uncertain,I8,,,"acridine, 3-chloro-9-(8-diethylamino-1-methyl)octylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,,H2SO4 -perrin2682,CCN(CC)CCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C24H32ClN3O/c1-5-28(6-2)14-8-7-9-17(3)26-24-20-12-10-18(25)15-23(20)27-22-13-11-19(29-4)16-21(22)24/h10-13,15-17H,5-9,14H2,1-4H3,(H,26,27)",pKaH(dihydrochloride),7.98,18,"C=0.01, as dihydrochloride -pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(5-diethylamino-1-methyl)pentylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,18?,50% ethanol -perrin2683,CCN(CC)CCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C22H28ClN3O/c1-5-26(6-2)12-11-15(3)24-22-18-9-7-16(23)13-21(18)25-20-10-8-17(27-4)14-19(20)22/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,24,25)",pKaH(dihydrochloride),7.44,18,"C=0.01, as dihydrochloride -pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(3-diethylamino-1-methyl)propylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,18?,50% ethanol -perrin2684,CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C26H36ClN3O/c1-4-30(5-2)17-11-9-7-6-8-10-16-28-26-22-14-12-20(27)18-25(22)29-24-15-13-21(31-3)19-23(24)26/h12-15,18-19H,4-11,16-17H2,1-3H3,(H,28,29)",pKaH1,10.45,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(8-diethylamino)octylamino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2684,CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C26H36ClN3O/c1-4-30(5-2)17-11-9-7-6-8-10-16-28-26-22-14-12-20(27)18-25(22)29-24-15-13-21(31-3)19-23(24)26/h12-15,18-19H,4-11,16-17H2,1-3H3,(H,28,29)",pKaH2,8.26,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(8-diethylamino)octylamino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2684,CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C26H36ClN3O/c1-4-30(5-2)17-11-9-7-6-8-10-16-28-26-22-14-12-20(27)18-25(22)29-24-15-13-21(31-3)19-23(24)26/h12-15,18-19H,4-11,16-17H2,1-3H3,(H,28,29)",pKaH2,8.29,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(8-diethylamino)octylamino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2685,CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-4-27(5-2)14-8-6-7-13-25-23-19-11-9-17(24)15-22(19)26-21-12-10-18(28-3)16-20(21)23/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,25,26)",pKaH(dihydrochloride),8.24,18,"C=0.01, as dihydrochloride -pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(5-diethylaminopentylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18?,50% ethanol -perrin2685,CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-4-27(5-2)14-8-6-7-13-25-23-19-11-9-17(24)15-22(19)26-21-12-10-18(28-3)16-20(21)23/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,25,26)",pKaH1,10.29,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(5-diethylaminopentylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2685,CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-4-27(5-2)14-8-6-7-13-25-23-19-11-9-17(24)15-22(19)26-21-12-10-18(28-3)16-20(21)23/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,25,26)",pKaH2,8.06,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(5-diethylaminopentylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2685,CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-4-27(5-2)14-8-6-7-13-25-23-19-11-9-17(24)15-22(19)26-21-12-10-18(28-3)16-20(21)23/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,25,26)",pKaH2,8.09,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(5-diethylaminopentylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2686,CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C21H26ClN3O/c1-4-25(5-2)12-6-11-23-21-17-9-7-15(22)13-20(17)24-19-10-8-16(26-3)14-18(19)21/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,23,24)",pKaH(dihydrochloride),7.83,18,"C=0.01, as dihydrochloride -pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(3-diethylamino)propylamino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,18?,50% ethanol -perrin2686,CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C21H26ClN3O/c1-4-25(5-2)12-6-11-23-21-17-9-7-15(22)13-20(17)24-19-10-8-16(26-3)14-18(19)21/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,23,24)",pKaH1,10,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(3-diethylamino)propylamino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2686,CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C21H26ClN3O/c1-4-25(5-2)12-6-11-23-21-17-9-7-15(22)13-20(17)24-19-10-8-16(26-3)14-18(19)21/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,23,24)",pKaH2,7.78,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(3-diethylamino)propylamino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2686,CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C21H26ClN3O/c1-4-25(5-2)12-6-11-23-21-17-9-7-15(22)13-20(17)24-19-10-8-16(26-3)14-18(19)21/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,23,24)",pKaH2,7.79,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(3-diethylamino)propylamino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2687,Nc1ccc2nc3ccc(N)cc3cc2c1,"InChI=1S/C13H11N3/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)16-12/h1-7H,14-15H2",pKaH1,6.14,20,"C=10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2688,Nc1ccc2cc3ccc(N)cc3nc2c1,"InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2",pKaH1,9.65,20,C=10-5,O5,Uncertain,A13,,,"acridine, 3,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2689,Nc1ccc2nc3cc(N)ccc3cc2c1,"InChI=1S/C13H11N3/c14-10-3-4-12-9(6-10)5-8-1-2-11(15)7-13(8)16-12/h1-7H,14-15H2",pKaH1,8.11,20,C=3x10-5,O5,Uncertain,A13,,,"acridine, 3,7-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2690,Nc1ccc2c(N)c3ccccc3nc2c1,"InChI=1S/C13H11N3/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h1-7H,14H2,(H2,15,16)",pKaH1,11.46,20,C=0.006,E3bg,Approximate,A38,,,"acridine, 3,9-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2691,CCN(CC)CCCNc1c2ccccc2nc2ccccc12,"InChI=1S/C20H25N3/c1-3-23(4-2)15-9-14-21-20-16-10-5-7-12-18(16)22-19-13-8-6-11-17(19)20/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,21,22)",pKaH1,8.78,18,"C=0.01, as dihydrochloride -pk1, pk2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 9-(3-diethylaminopropylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18?,50% ethanol -perrin2692,CN1c2ccccc2C(O)(c2ccccc2)c2ccccc21,"InChI=1S/C20H17NO/c1-21-18-13-7-5-11-16(18)20(22,15-9-3-2-4-10-15)17-12-6-8-14-19(17)21/h2-14,22H,1H3",pKaH1,9.58,,,,,G17,,,"acridine, 9,10-dihydro-9-hydroxy-10-methyl-9-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2693,Oc1cccc2nc3ccccc3cc12,"InChI=1S/C13H9NO/c15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-8,15H",pKaH1,5.52,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol -perrin2693,Oc1cccc2nc3ccccc3cc12,"InChI=1S/C13H9NO/c15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-8,15H",pKa1,8.31,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,aqueous methanol -perrin2693,Oc1cccc2nc3ccccc3cc12,"InChI=1S/C13H9NO/c15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-8,15H",pKaH1,5.35,25,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol -perrin2693,Oc1cccc2nc3ccccc3cc12,"InChI=1S/C13H9NO/c15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-8,15H",pKaH1,5.17,35,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol -perrin2693,Oc1cccc2nc3ccccc3cc12,"InChI=1S/C13H9NO/c15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-8,15H",pKaH1,5.04,45,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol -perrin2694,Oc1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H",pKaH1,5.48,20,"C=2x10-5, buffer concn. 0.01M",O5,Approximate,A50,,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2694,Oc1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H",pKa1,8.85,20,"C=2x10-5, buffer concn. 0.01M",O5,Approximate,A50,,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2694,Oc1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H",pKaH1,5.42,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol -perrin2694,Oc1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H",pKa1,8.65,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,aqueous methanol -perrin2694,Oc1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H",pKaH1,5.22,25,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol -perrin2694,Oc1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H",pKaH1,5.07,35,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol -perrin2694,Oc1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H",pKaH1,4.87,45,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol -perrin2695,Oc1ccc2cc3ccccc3nc2c1,"InChI=1S/C13H9NO/c15-11-6-5-10-7-9-3-1-2-4-12(9)14-13(10)8-11/h1-8,15H",pKaH1,5.1,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol -perrin2695,Oc1ccc2cc3ccccc3nc2c1,"InChI=1S/C13H9NO/c15-11-6-5-10-7-9-3-1-2-4-12(9)14-13(10)8-11/h1-8,15H",pKa1,9.52,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,aqueous methanol -perrin2695,Oc1ccc2cc3ccccc3nc2c1,"InChI=1S/C13H9NO/c15-11-6-5-10-7-9-3-1-2-4-12(9)14-13(10)8-11/h1-8,15H",pKaH1,4.9,30,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol -perrin2695,Oc1ccc2cc3ccccc3nc2c1,"InChI=1S/C13H9NO/c15-11-6-5-10-7-9-3-1-2-4-12(9)14-13(10)8-11/h1-8,15H",pKaH1,4.74,45,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol -perrin2696,Oc1cccc2cc3ccccc3nc12,"InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H",pKaH1,5.28,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol -perrin2696,Oc1cccc2cc3ccccc3nc12,"InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H",pKa1,9.75,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,aqueous methanol -perrin2696,Oc1cccc2cc3ccccc3nc12,"InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H",pKaH1,5.07,25,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol -perrin2696,Oc1cccc2cc3ccccc3nc12,"InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H",pKaH1,4.9,35,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol -perrin2696,Oc1cccc2cc3ccccc3nc12,"InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H",pKaH1,4.74,45,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol -perrin2697,Oc1c2ccccc2nc2ccccc12,"InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)",pKaH1,-0.32,20,"C=2x10-5, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"acridine, 9-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2698,COc1c2ccccc2nc2ccccc12,"InChI=1S/C14H11NO/c1-16-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14/h2-9H,1H3",pKaH1,~7,20,Hydrolyses rapidly,E3bg,Uncertain,A50,,,"acridine, 9-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2699,COC(=O)c1c2ccccc2nc2ccccc12,"InChI=1S/C15H11NO2/c1-18-15(17)14-10-6-2-4-8-12(10)16-13-9-5-3-7-11(13)14/h2-9H,1H3",pKaH1,3.41,20,"C=7x10-5, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 9-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2700,O=S(=O)(O)c1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H9NO3S/c15-18(16,17)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8H,(H,15,16,17)",pKaH2,4.78,20,"C=1.7x10-3, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 2-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2700,O=S(=O)(O)c1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H9NO3S/c15-18(16,17)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8H,(H,15,16,17)",pKaH1(50% ethanol),2.5,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 2-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol -perrin2700,O=S(=O)(O)c1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H9NO3S/c15-18(16,17)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8H,(H,15,16,17)",pKaH2(50% ethanol),3.96,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 2-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol -perrin2701,C[n+]1c2ccccc2cc2c(N)cccc21.[OH-],"InChI=1S/C14H12N2.H2O/c1-16-13-7-3-2-5-10(13)9-11-12(15)6-4-8-14(11)16;/h2-9,15H,1H3;1H2",pKaH1,10,20,A pseudo-base is formed,E3bg,Uncertain,A37,,,1-Amino-10-methylacridinium hydroxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2702,C[n+]1c2ccccc2cc2cc(N)ccc21.[OH-],"InChI=1S/C14H13N2.H2O/c1-16-13-5-3-2-4-10(13)8-11-9-12(15)6-7-14(11)16;/h2-9H,15H2,1H3;1H2/q+1;/p-1",pKaH1,9.8,20,A pseudo-hase is formed,E3bg,Uncertain,A37,,,2-Amino-10-methylacridinium hydroxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2703,C[n+]1c2ccccc2cc2ccc(N)cc21.[Br-],"InChI=1S/C14H12N2.BrH/c1-16-13-5-3-2-4-10(13)8-11-6-7-12(15)9-14(11)16;/h2-9,15H,1H3;1H",pKaH1,11.85,25,"C=2x10-5, fluorescence measurements",O5,Uncertain,G27,,,3-Amino-10-methylacridinium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2704,C[n+]1c2ccccc2c(N)c2ccccc21.[Br-],"InChI=1S/C14H12N2.BrH/c1-16-12-8-4-2-6-10(12)14(15)11-7-3-5-9-13(11)16;/h2-9,15H,1H3;1H",pKaH1,11.01,25,"C=2x10-5, fluorescence measurements",O5,Uncertain,G27,,,9-Amino-10-methylacridinium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2705,C[n+]1c2ccccc2c(N)c2ccccc21.[OH-],"InChI=1S/C14H12N2.H2O/c1-16-12-8-4-2-6-10(12)14(15)11-7-3-5-9-13(11)16;/h2-9,15H,1H3;1H2",pKaH1,10.1,20,A pseudo-base is formed,E3bg,Uncertain,A37,,,9-Amino-10-methylacridinium hydroxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2706,C[n+]1c2ccccc2cc2ccccc21.[Br-],"InChI=1S/C14H12N.BrH/c1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;/h2-10H,1H3;1H/q+1;/p-1",pKaH1,9.75,25,"C=3x10-5, fluorescence measurements",O5,Uncertain,G27,,,10-Methylacridinium bromide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2707,c1ccc2c(c1)ccc1ncccc12,InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H,pKaH1,5.11,20,C=10-4,O5,Approximate,A39,, For pKs of some substituted benzo[f]quinolines in 50% ethanol see ref. A39,Benzo[f]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2707,c1ccc2c(c1)ccc1ncccc12,InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H,pKaH1,4.8,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, For pKs of some substituted benzo[f]quinolines in 50% ethanol see ref. A39,Benzo[f]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2707,c1ccc2c(c1)ccc1ncccc12,InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H,pKaH1,4.7,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, For pKs of some substituted benzo[f]quinolines in 50% ethanol see ref. A39,Benzo[f]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2707,c1ccc2c(c1)ccc1ncccc12,InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H,pKaH1,4.55,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, For pKs of some substituted benzo[f]quinolines in 50% ethanol see ref. A39,Benzo[f]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2707,c1ccc2c(c1)ccc1ncccc12,InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H,pKaH1,4.5,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, For pKs of some substituted benzo[f]quinolines in 50% ethanol see ref. A39,Benzo[f]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2708,Nc1cccc2c1ccc1ncccc12,"InChI=1S/C13H10N2/c14-12-5-1-3-9-10(12)6-7-13-11(9)4-2-8-15-13/h1-8H,14H2",pKaH1,5.16,20,,O5,Approximate,A39,,,"benzo[f]quinoline, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2709,Nc1cccc2ccc3ncccc3c12,"InChI=1S/C13H10N2/c14-11-5-1-3-9-6-7-12-10(13(9)11)4-2-8-15-12/h1-8H,14H2",pKaH1,4.99,20,C=10-4,O5,Approximate,A39,,,"benzo[f]quinoline, 10-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2710,Cc1cc(N)nc2ccc3ccccc3c12,"InChI=1S/C14H12N2/c1-9-8-13(15)16-12-7-6-10-4-2-3-5-11(10)14(9)12/h2-8H,1H3,(H2,15,16)",pKaH1,7.1,20,C=10-5,O5,Approximate,A39,,,"benzo[f]quinoline, 3-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2711,c1ccc2cc3ncccc3cc2c1,InChI=1S/C13H9N/c1-2-5-11-9-13-12(6-3-7-14-13)8-10(11)4-1/h1-9H,pKaH1,5.01,20,C=10-4,O5,Approximate,A39,, For pKs of some substituted benzo[g]quinolines in 50% ethanol see ref. A39,Benzo[g]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2712,Nc1cnc2cc3ccccc3cc2c1,"InChI=1S/C13H10N2/c14-12-6-11-5-9-3-1-2-4-10(9)7-13(11)15-8-12/h1-8H,14H2",pKaH1,4.74,20,C=10-4,O5,Approximate,A39,,,"benzo[g]quinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2713,c1ccc2c(c1)ccc1cccnc12,InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H,pKaH1,4.21,20,C=10-4,O5,Approximate,A39,,,Benzo[h]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2713,c1ccc2c(c1)ccc1cccnc12,InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H,pKaH1,3.95,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,Benzo[h]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2713,c1ccc2c(c1)ccc1cccnc12,InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H,pKaH1,3.8,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,Benzo[h]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2713,c1ccc2c(c1)ccc1cccnc12,InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H,pKaH1,3.65,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,Benzo[h]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2713,c1ccc2c(c1)ccc1cccnc12,InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H,pKaH1,3.53,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,Benzo[h]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2714,Cc1cc(N)nc2c1ccc1ccccc12,"InChI=1S/C14H12N2/c1-9-8-13(15)16-14-11(9)7-6-10-4-2-3-5-12(10)14/h2-8H,1H3,(H2,15,16)",pKaH1,6.7,20,C=5x10-5,O5,Approximate,A39,, For pKs of some substituted benzo[h]quinolines in 50% ethanol see ref. A39,"benzo[h]quinoline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2715,c1ccc2c(c1)C1CCN2CC1,"InChI=1S/C11H13N/c1-2-4-11-10(3-1)9-5-7-12(11)8-6-9/h1-4,9H,5-8H2",pKaH1,7.76,25,C~0.007,E3dg,Approximate,W20,,,Benzoquinuclidine,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, -perrin2717,COc1cccc2c1NC1CCCCC21,"InChI=1S/C13H17NO/c1-15-12-8-4-6-10-9-5-2-3-7-11(9)14-13(10)12/h4,6,8-9,11,14H,2-3,5,7H2,1H3",pKaH1,5.43,25,,O,Uncertain,E35,,,"carbazole, 1,2,3,4,4a,9a-hexahydro-8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2720,CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12,"InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3",pKaH1,8.66,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"1H-Indeno[2,1-c]pyridine, 2,3,4,4a-9,9a-hexahydro-2-methyl-9-phenyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2721,CN1CCC2C(=C(c3ccccc3)c3ccccc32)C1,"InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3",pKaH1,7.71,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"1H-Indeno[2,1-c]pyridine, 2,3,4,4a-hexahydro-2-methyl-9-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2722,CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12,"InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3",pKaH1,8.98,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"1H-Indeno[2,1-c]pyridine, 2,3,4,9-tetrahydro-2-methyl-9-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2722,CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12,"InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3",pKaH1,8.29,20,"C between 0.002 and 0.01, as tartrate",E3bg,Uncertain,L54,,,"1H-Indeno[2,1-c]pyridine, 2,3,4,9-tetrahydro-2-methyl-9-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2723,c1ccc2c(c1)cnc1ccccc12,InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H,pKaH1,4.61,20,C=10-4; buffer conc. 0.01M,O5,Approximate,A50,,,Phenanthridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2723,c1ccc2c(c1)cnc1ccccc12,InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H,pKaH1,4.48,20,C=10-4; buffer conc. 0.01M,O5,Approximate,O7,,,Phenanthridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2724,Nc1nc2ccccc2c2ccccc12,"InChI=1S/C13H10N2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1-8H,(H2,14,15)",pKaH1,7.27,20,C=8x10-5,O5,Approximate,A39,,,"phenanthridine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2725,Nc1ccc2cnc3ccccc3c2c1,"InChI=1S/C13H10N2/c14-10-6-5-9-8-15-13-4-2-1-3-11(13)12(9)7-10/h1-8H,14H2",pKaH1,6.84,20,,O5,Approximate,O7,," For pKs of aminophenanthridines in 50% ethanol, see refs. A39 and A58","phenanthridine, 9-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2726,Oc1ccc2c(c1)ncc1ccccc12,"InChI=1S/C13H9NO/c15-10-5-6-12-11-4-2-1-3-9(11)8-14-13(12)7-10/h1-8,15H",pKaH1,4.78,20,C=5x10-5; buffer conc. 0.01M,O5,Approximate,A50,,,"phenanthridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2726,Oc1ccc2c(c1)ncc1ccccc12,"InChI=1S/C13H9NO/c15-10-5-6-12-11-4-2-1-3-9(11)8-14-13(12)7-10/h1-8,15H",pKa1,8.83,20,C=5x10-5; buffer conc. 0.01M,O5,Approximate,A50,,,"phenanthridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2727,Oc1nc2ccccc2c2ccccc12,"InChI=1S/C13H9NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H,(H,14,15)",pKaH1,< -1.5,20,"C=10-5, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"phenanthridine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2728,Oc1ccc2c(cnc3ccccc32)c1,"InChI=1S/C13H9NO/c15-10-5-6-11-9(7-10)8-14-13-4-2-1-3-12(11)13/h1-8,15H",pKaH1,4.35,20,C=5x10-4,O5,Approximate,M29,,,"phenanthridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2728,Oc1ccc2c(cnc3ccccc32)c1,"InChI=1S/C13H9NO/c15-10-5-6-11-9(7-10)8-14-13-4-2-1-3-12(11)13/h1-8,15H",pKa1,8.72,20,C=5x10-4,O5,Approximate,M29,,,"phenanthridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2729,Oc1ccc2cnc3ccccc3c2c1,"InChI=1S/C13H9NO/c15-10-6-5-9-8-14-13-4-2-1-3-11(13)12(9)7-10/h1-8,15H",pKaH1,5.31,20,C=5x10-5; buffer conc. 0.01M,O5,Approximate,A50,,,"phenanthridine, 9-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2729,Oc1ccc2cnc3ccccc3c2c1,"InChI=1S/C13H9NO/c15-10-6-5-9-8-14-13-4-2-1-3-11(13)12(9)7-10/h1-8,15H",pKa1,8.47,20,C=5x10-5; buffer conc. 0.01M,O5,Approximate,A50,,,"phenanthridine, 9-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2730,COc1nc2ccccc2c2ccccc12,"InChI=1S/C14H11NO/c1-16-14-12-8-3-2-6-10(12)11-7-4-5-9-13(11)15-14/h2-9H,1H3",pKaH1,2.38,20,"C=2x10-5, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"phenanthridine, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2731,Cc1c2ccccc2c2ccccc2[n+]1C.[Cl-],"InChI=1S/C15H14N.ClH/c1-11-12-7-3-4-8-13(12)14-9-5-6-10-15(14)16(11)2;/h3-10H,1-2H3;1H/q+1;/p-1",pKaH1,10.1,25,,O5,Uncertain,M9,,,"5,6-Dimethylphenanthridinium chloride","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2732,C[n+]1cc2ccccc2c2ccccc21.[Cl-],"InChI=1S/C14H12N.ClH/c1-15-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)15;/h2-10H,1H3;1H/q+1;/p-1",pKaH1,10.4,25,,O5,Uncertain,M9,,,5-Methylphenanthridinium chloride,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2733,c1ccc2c(c1)nnc1ccccc12,InChI=1S/C12H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13-11/h1-8H,pKaH1,2.2,20,C=2x10-4,O,Uncertain,G38,,,Benzo[c]cinnoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2734,Nc1ccc2nnc3ccccc3c2c1,"InChI=1S/C12H9N3/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-15-12/h1-7H,13H2",pKaH1,6.68,20,C=2x10-4,O,Uncertain,G38,,,"benzo[c]cinnoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2735,C1CCc2c(nnc3c2CCCC3)C1,InChI=1S/C12H16N2/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13-11/h1-8H2,pKaH1,6.12,20,C=0.002,E3d,Uncertain,L29,,,"benzo[c]cinnoline, 1,2,3,4,7,8,9,10-octahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2736,c1ccc2c(c1)cnc1ncccc12,InChI=1S/C12H8N2/c1-2-5-10-9(4-1)8-14-12-11(10)6-3-7-13-12/h1-8H,pKaH1,5.2,20,,O5,Uncertain,O7,,,"6,7-Benzoquinazoline","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2737,c1ccc2c(c1)ccc1nc[nH]c12,"InChI=1S/C11H8N2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h1-7H,(H,12,13)",pKaH1,5.27,20,C=0.001,E3bg,Approximate,B113,," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole”","1H-Naphth[1,2-d]imidazole",['manual_inconsistent'],1,,perrin,,AH,, -perrin2737,c1ccc2c(c1)ccc1nc[nH]c12,"InChI=1S/C11H8N2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h1-7H,(H,12,13)",pKa1,12.58,20,C=5x10-5,O7,Uncertain,B113,," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole”","1H-Naphth[1,2-d]imidazole",['manual_inconsistent'],1,,perrin,,A,, -perrin2738,O=C(O)CSc1nc2ccc3c(c2[nH]1)CCCC3,"InChI=1S/C13H14N2O2S/c16-11(17)7-18-13-14-10-6-5-8-3-1-2-4-9(8)12(10)15-13/h5-6H,1-4,7H2,(H,14,15)(H,16,17)",pKaH1,5.09,20,,O5,Approximate,B120,," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 2-carboxymethylthio-6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 2-carboxymethylthio-6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2738,O=C(O)CSc1nc2ccc3c(c2[nH]1)CCCC3,"InChI=1S/C13H14N2O2S/c16-11(17)7-18-13-14-10-6-5-8-3-1-2-4-9(8)12(10)15-13/h5-6H,1-4,7H2,(H,14,15)(H,16,17)",pKa1,11.91,20,,O5,Approximate,B120,," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 2-carboxymethylthio-6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 2-carboxymethylthio-6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2739,Clc1nc2ccc3c(c2[nH]1)CCCC3,"InChI=1S/C11H11ClN2/c12-11-13-9-6-5-7-3-1-2-4-8(7)10(9)14-11/h5-6H,1-4H2,(H,13,14)",pKaH1,2.54,20,,O5,Approximate,B120,," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 2-chloro-6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 2-chloro-6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2740,CN(C)c1nc2ccc3c(c2[nH]1)CCCC3,"InChI=1S/C13H17N3/c1-16(2)13-14-11-8-7-9-5-3-4-6-10(9)12(11)15-13/h7-8H,3-6H2,1-2H3,(H,14,15)",pKaH1,7.54,20,,O5,Approximate,B120,," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 2-dimethylamino-6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 2-dimethylamino-6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2741,c1nc2ccc3c(c2[nH]1)CCCC3,"InChI=1S/C11H12N2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h5-7H,1-4H2,(H,12,13)",pKaH1,5.95,20,,O5,Approximate,B120,," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2741,c1nc2ccc3c(c2[nH]1)CCCC3,"InChI=1S/C11H12N2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h5-7H,1-4H2,(H,12,13)",pKa1,12.8,20,,O5,Uncertain,B120,," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2742,CSC1(N(C)C)Nc2ccc3c(c2N1)CCCC3,"InChI=1S/C14H21N3S/c1-17(2)14(18-3)15-12-9-8-10-6-4-5-7-11(10)13(12)16-14/h8-9,15-16H,4-7H2,1-3H3",pKaH1,4.7,20,,O5,Uncertain,B120,," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 2-dimethylamino-6,7,8,9-tetrahydro-2-methylthio-”","1H-Naphth[1,2-d]imidazole, 2-dimethylamino-6,7,8,9-tetrahydro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2743,c1ccc2cc3[nH]cnc3cc2c1,"InChI=1S/C11H8N2/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1/h1-7H,(H,12,13)",pKaH1,5.21,20,C=0.01,E3bg,Approximate,B113,,,"1H-Naphth[2,3-d]imidazole","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2743,c1ccc2cc3[nH]cnc3cc2c1,"InChI=1S/C11H8N2/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1/h1-7H,(H,12,13)",pKa1,12.56,20,C=5x10-5,O7,Approximate,B113,,,"1H-Naphth[2,3-d]imidazole","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin2744,Nc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C11H9N3/c12-11-13-9-5-7-3-1-2-4-8(7)6-10(9)14-11/h1-6H,(H3,12,13,14)",pKaH2,<1,20,C=0.001,O6,Very uncertain,B113,,,"1H-Naphth[2,3-d]imidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2744,Nc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C11H9N3/c12-11-13-9-5-7-3-1-2-4-8(7)6-10(9)14-11/h1-6H,(H3,12,13,14)",pKa1,12.8,20,C=0.001,O7,Uncertain,B113,,,"1H-Naphth[2,3-d]imidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2744,Nc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C11H9N3/c12-11-13-9-5-7-3-1-2-4-8(7)6-10(9)14-11/h1-6H,(H3,12,13,14)",pKaH1,6.99,20,C=0.001,O7,Approximate,B113,,,"1H-Naphth[2,3-d]imidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2745,Nc1nc2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C11H13N3/c12-11-13-9-5-7-3-1-2-4-8(7)6-10(9)14-11/h5-6H,1-4H2,(H3,12,13,14)",pKaH1,7.64,20,C=1.3x10-5,O5,Approximate,B119,,,"1H-Naphth[2,3-d]imidazole, 2-amino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2746,O=C(O)CSc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C13H10N2O2S/c16-12(17)7-18-13-14-10-5-8-3-1-2-4-9(8)6-11(10)15-13/h1-6H,7H2,(H,14,15)(H,16,17)",pKaH1,1.9,20,C=1.3x10-5,O6,Uncertain,B113,,,"1H-Naphth[2,3-d]imidazole, 2-carboxymethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2746,O=C(O)CSc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C13H10N2O2S/c16-12(17)7-18-13-14-10-5-8-3-1-2-4-9(8)6-11(10)15-13/h1-6H,7H2,(H,14,15)(H,16,17)",pKa1,4.72,20,C=1.3x10-5,O5,Approximate,B113,,,"1H-Naphth[2,3-d]imidazole, 2-carboxymethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2747,Clc1nc2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C11H11ClN2/c12-11-13-9-5-7-3-1-2-4-8(7)6-10(9)14-11/h5-6H,1-4H2,(H,13,14)",pKaH1,2.64,20,C=1.3x10-5,O5,Approximate,B119,,,"1H-Naphth[2,3-d]imidazole, 2-chloro-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2748,CN(C)c1nc2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C13H17N3/c1-16(2)13-14-11-7-9-5-3-4-6-10(9)8-12(11)15-13/h7-8H,3-6H2,1-2H3,(H,14,15)",pKaH1,7.61,20,C=1.3x10-5,O5,Approximate,B119,,,"1H-Naphth[2,3-d]imidazole, 2-dimethylamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2748,CN(C)c1nc2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C13H17N3/c1-16(2)13-14-11-7-9-5-3-4-6-10(9)8-12(11)15-13/h7-8H,3-6H2,1-2H3,(H,14,15)",pKaH3,>13,20,C=1.3x10-5,O7,Very uncertain,B119,,,"1H-Naphth[2,3-d]imidazole, 2-dimethylamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2749,CCc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C13H12N2/c1-2-13-14-11-7-9-5-3-4-6-10(9)8-12(11)15-13/h3-8H,2H2,1H3,(H,14,15)",pKaH1,6.13,20,C=2.5x10-4,E3bg,Approximate,B113,,,"1H-Naphth[2,3-d]imidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2749,CCc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C13H12N2/c1-2-13-14-11-7-9-5-3-4-6-10(9)8-12(11)15-13/h3-8H,2H2,1H3,(H,14,15)",pKa1,12.9,20,C=2x10-4,O7,Uncertain,B113,,,"1H-Naphth[2,3-d]imidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2750,CCc1nc2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C13H16N2/c1-2-13-14-11-7-9-5-3-4-6-10(9)8-12(11)15-13/h7-8H,2-6H2,1H3,(H,14,15)",pKaH1,6.6,20,C=2.5x10-5,O5,Approximate,B119,,,"1H-Naphth[2,3-d]imidazole, 2-ethyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2751,Oc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C11H8N2O/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h1-6H,(H2,12,13,14)",pKaH1,<0,20,C=1.3x10-5,O6,Very uncertain,B113,,,"1H-Naphth[2,3-d]imidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2751,Oc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C11H8N2O/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h1-6H,(H2,12,13,14)",pKa1,11.66,20,C=1.3x10-5,O5,Approximate,B113,,,"1H-Naphth[2,3-d]imidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2752,Cc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C12H10N2/c1-8-13-11-6-9-4-2-3-5-10(9)7-12(11)14-8/h2-7H,1H3,(H,13,14)",pKaH1,6.1,20,C=2.5x10-4,E3bg,Approximate,B113,,,"1H-Naphth[2,3-d]imidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2752,Cc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C12H10N2/c1-8-13-11-6-9-4-2-3-5-10(9)7-12(11)14-8/h2-7H,1H3,(H,13,14)",pKa1,12.9,20,C=5x10-5,O7,Uncertain,B113,,,"1H-Naphth[2,3-d]imidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin2753,c1nc2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C11H12N2/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1/h5-7H,1-4H2,(H,12,13)",pKaH1,5.96,20,C=0.001,E3bg,Approximate,B119,,,"1H-Naphth[2,3-d]imidazole, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2753,c1nc2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C11H12N2/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1/h5-7H,1-4H2,(H,12,13)",pKa1,13.33,20,C=2.5x10-5,O7,Uncertain,B119,,,"1H-Naphth[2,3-d]imidazole, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2754,CSc1nc2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C12H14N2S/c1-15-12-13-10-6-8-4-2-3-5-9(8)7-11(10)14-12/h6-7H,2-5H2,1H3,(H,13,14)",pKaH1,5,20,C=6x10-6,O5,Uncertain,B119,,,"1H-Naphth[2,3-d]imidazole, 5,6,7,8-tetrahydro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2754,CSc1nc2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C12H14N2S/c1-15-12-13-10-6-8-4-2-3-5-9(8)7-11(10)14-12/h6-7H,2-5H2,1H3,(H,13,14)",pKa1,13,20,C=6x10-6,O7,Uncertain,B119,,,"1H-Naphth[2,3-d]imidazole, 5,6,7,8-tetrahydro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2755,C1CCc2c(nnc3c2CCCC3)C1,InChI=1S/C12H16N2/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13-11/h1-8H2,pKaH1,6.03,16.5,C=0.003,E3d,Uncertain,L29,,,"3,4-Pentamethylene-5,6,7,8-tetrahydrocinnoline",['manual_no_smiles'],1,,perrin,,AH,, -perrin2756,C1=Nc2cccc3cccc(c23)N1,"InChI=1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7H,(H,12,13)",pKaH1,6.35,20,C=10-4,O5,Approximate,E30,,,Perimidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2757,c1ccc2c(c1)cnc1cccnc12,InChI=1S/C12H8N2/c1-2-5-10-9(4-1)8-14-11-6-3-7-13-12(10)11/h1-8H,pKaH1,4.1,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,5-Phenanthroline","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2757,c1ccc2c(c1)cnc1cccnc12,InChI=1S/C12H8N2/c1-2-5-10-9(4-1)8-14-11-6-3-7-13-12(10)11/h1-8H,pKaH2,0.75,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,5-Phenanthroline","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2757,c1ccc2c(c1)cnc1cccnc12,InChI=1S/C12H8N2/c1-2-5-10-9(4-1)8-14-11-6-3-7-13-12(10)11/h1-8H,pKaH1,4.05,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,5-Phenanthroline","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2757,c1ccc2c(c1)cnc1cccnc12,InChI=1S/C12H8N2/c1-2-5-10-9(4-1)8-14-11-6-3-7-13-12(10)11/h1-8H,pKaH1,4,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,5-Phenanthroline","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2757,c1ccc2c(c1)cnc1cccnc12,InChI=1S/C12H8N2/c1-2-5-10-9(4-1)8-14-11-6-3-7-13-12(10)11/h1-8H,pKaH1,3.95,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,5-Phenanthroline","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2758,c1cnc2c(c1)ccc1ncccc12,InChI=1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H,pKaH1,~4,20,"I=0.2(KCl), “mixed” constants",E3bg,Uncertain,K6i,,,"1,7-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,20+0.5, -perrin2758,c1cnc2c(c1)ccc1ncccc12,InChI=1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H,pKaH2,~1,20,"I=0.2(KCl), “mixed” constants",E3bg,Uncertain,K6i,,,"1,7-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,20+0.5, -perrin2759,Cc1cc(O)c2c(O)cc3c(C)nccc3c2n1,"InChI=1S/C14H12N2O2/c1-7-5-11(17)13-12(18)6-10-8(2)15-4-3-9(10)14(13)16-7/h3-6,18H,1-2H3,(H,16,17)",pKaH1,7.75,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 4,5-dihydroxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2759,Cc1cc(O)c2c(O)cc3c(C)nccc3c2n1,"InChI=1S/C14H12N2O2/c1-7-5-11(17)13-12(18)6-10-8(2)15-4-3-9(10)14(13)16-7/h3-6,18H,1-2H3,(H,16,17)",pKaH2,-3.8,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 4,5-dihydroxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2760,COc1cc(C)nc2c1c(OC)cc1c(C)nccc12,"InChI=1S/C16H16N2O2/c1-9-7-13(19-3)15-14(20-4)8-12-10(2)17-6-5-11(12)16(15)18-9/h5-8H,1-4H3",pKaH1,7.75,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, A pK of 12.3 at 20 deg. C is also reported,"1,8-Phenanthroline, 4,5-dimethoxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2760,COc1cc(C)nc2c1c(OC)cc1c(C)nccc12,"InChI=1S/C16H16N2O2/c1-9-7-13(19-3)15-14(20-4)8-12-10(2)17-6-5-11(12)16(15)18-9/h5-8H,1-4H3",pKaH2,-3.8,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, A pK of 12.3 at 20 deg. C is also reported,"1,8-Phenanthroline, 4,5-dimethoxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2760,COc1cc(C)nc2c1c(OC)cc1c(C)nccc12,"InChI=1S/C16H16N2O2/c1-9-7-13(19-3)15-14(20-4)8-12-10(2)17-6-5-11(12)16(15)18-9/h5-8H,1-4H3",pKaH1,6.9,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, A pK of 12.3 at 20 deg. C is also reported,"1,8-Phenanthroline, 4,5-dimethoxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2760,COc1cc(C)nc2c1c(OC)cc1c(C)nccc12,"InChI=1S/C16H16N2O2/c1-9-7-13(19-3)15-14(20-4)8-12-10(2)17-6-5-11(12)16(15)18-9/h5-8H,1-4H3",pKaH1,6.8,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, A pK of 12.3 at 20 deg. C is also reported,"1,8-Phenanthroline, 4,5-dimethoxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2760,COc1cc(C)nc2c1c(OC)cc1c(C)nccc12,"InChI=1S/C16H16N2O2/c1-9-7-13(19-3)15-14(20-4)8-12-10(2)17-6-5-11(12)16(15)18-9/h5-8H,1-4H3",pKaH1,6.75,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, A pK of 12.3 at 20 deg. C is also reported,"1,8-Phenanthroline, 4,5-dimethoxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2761,Cc1ccc2ccc3c(C)nccc3c2n1,"InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3",pKaH1,5.12,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2761,Cc1ccc2ccc3c(C)nccc3c2n1,"InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3",pKaH2,2.36,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2761,Cc1ccc2ccc3c(C)nccc3c2n1,"InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3",pKaH1,5,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2761,Cc1ccc2ccc3c(C)nccc3c2n1,"InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3",pKaH2,2.15,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2761,Cc1ccc2ccc3c(C)nccc3c2n1,"InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3",pKaH1,4.9,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2761,Cc1ccc2ccc3c(C)nccc3c2n1,"InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3",pKaH2,2,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2761,Cc1ccc2ccc3c(C)nccc3c2n1,"InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3",pKaH1,4.75,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2761,Cc1ccc2ccc3c(C)nccc3c2n1,"InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3",pKaH2,1.85,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2762,Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12,"InChI=1S/C18H20N2/c1-9-10(2)16-11(3)12(4)17-14(6)19-8-7-15(17)18(16)20-13(9)5/h7-8H,1-6H3",pKaH1,7.06,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,3,4,5,6,7-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2762,Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12,"InChI=1S/C18H20N2/c1-9-10(2)16-11(3)12(4)17-14(6)19-8-7-15(17)18(16)20-13(9)5/h7-8H,1-6H3",pKaH1,6.9,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,3,4,5,6,7-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2762,Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12,"InChI=1S/C18H20N2/c1-9-10(2)16-11(3)12(4)17-14(6)19-8-7-15(17)18(16)20-13(9)5/h7-8H,1-6H3",pKaH1,6.85,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,3,4,5,6,7-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2762,Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12,"InChI=1S/C18H20N2/c1-9-10(2)16-11(3)12(4)17-14(6)19-8-7-15(17)18(16)20-13(9)5/h7-8H,1-6H3",pKaH1,6.7,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,3,4,5,6,7-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,"InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3",pKaH1,5.15,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,"InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3",pKaH2,3.2,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,"InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3",pKaH1,5.05,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,"InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3",pKaH2,3,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,"InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3",pKaH1,4.95,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,"InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3",pKaH2,2.85,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,"InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3",pKaH1,4.85,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,"InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3",pKaH2,2.75,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,5.07,20,"I=0.1, concentration constant",E3dg,Approximate,H39,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.84,25,C=0.005,E3dg,Approximate,S11,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.92,25,"C=0.001, I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,Y1,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.65,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH2,-1.4,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.55,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.5,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.4,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,5.079,0,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.857,25,"C=10-4, extrapolated from results in aq. methanol",E1cg,,N14,Thermodynamic quantities are derived from the results, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.641,50,"C=10-4, extrapolated from results in aq. methanol",E1cg,,N14,Thermodynamic quantities are derived from the results, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.94,not_stated,C=0.0025,E3d,Uncertain,B92,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH2,-0.7,25,In aq. HClO4 solutions,O6,Uncertain,M12,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HClO4 -perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.77,25,I=0.001 to 1.0,"E3bg, R4",Approximate,L12,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.96,25,I=0.001 to 1.0,C1,Uncertain,L12,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2765,Brc1ccnc2c1ccc1cccnc12,InChI=1S/C12H7BrN2/c13-10-5-7-15-12-9(10)4-3-8-2-1-6-14-11(8)12/h1-7H,pKaH1,4.01,25,"C=0.005, extrapolated from results in 12.40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12.40% dioxan -perrin2766,Clc1cnc2c(ccc3cccnc32)c1,InChI=1S/C12H7ClN2/c13-10-6-9-4-3-8-2-1-5-14-11(8)12(9)15-7-10/h1-7H,pKaH1,3.97,25,"C=0.005, extrapolated from results in 12.40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12.40% dioxan -perrin2767,Clc1ccnc2c1ccc1cccnc12,InChI=1S/C12H7ClN2/c13-10-5-7-15-12-9(10)4-3-8-2-1-6-14-11(8)12/h1-7H,pKaH1,4.3,20,I=0.1,O5,Approximate,H39,,,"1,10-Phenanthroline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2768,Clc1cc2cccnc2c2ncccc12,InChI=1S/C12H7ClN2/c13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12/h1-7H,pKaH1,4.24,not_stated,"C=0.0025, extrapolated from results in dioxan, water mix- tures",E3d,Uncertain,B92,,,"1,10-Phenanthroline, 5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, dioxan water -perrin2769,Cc1cc(Cl)c2ccc3cccnc3c2n1,"InChI=1S/C13H9ClN2/c1-8-7-11(14)10-5-4-9-3-2-6-15-12(9)13(10)16-8/h2-7H,1H3",pKaH1,4.53,20,C=5x10-5,O5,Approximate,H38,,,"1,10-Phenanthroline, 4-chloro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2770,N#Cc1ccnc2c1ccc1cccnc12,InChI=1S/C13H7N3/c14-8-10-5-7-16-13-11(10)4-3-9-2-1-6-15-12(9)13/h1-7H,pKaH1,3.56,20,C=1.5x10-5,O5,Approximate,H38,,,"1,10-Phenanthroline, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2774,Brc1cnc2c(ccc3cc(Br)cnc32)c1,InChI=1S/C12H6Br2N2/c13-9-3-7-1-2-8-4-10(14)6-16-12(8)11(7)15-5-9/h1-6H,pKaH1,3.88,25,"C=0.005, extrapolated from results in 52-68% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,8-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,52-68% dioxan -perrin2775,Clc1ccnc2c1ccc1c(Cl)ccnc12,InChI=1S/C12H6Cl2N2/c13-9-3-5-15-11-7(9)1-2-8-10(14)4-6-16-12(8)11/h1-6H,pKaH1,3.01,25,"C=0.005, extrapolated from results in 40-56% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4,7-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,40-56% dioxan -perrin2776,Clc1c(Cl)c2cccnc2c2ncccc12,InChI=1S/C12H6Cl2N2/c13-9-7-3-1-5-15-11(7)12-8(10(9)14)4-2-6-16-12/h1-6H,pKaH1,3.45,25,"C=0.005, extrapolated from results in 28-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 5,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,28-40% dioxan -perrin2778,CCc1ccnc2c1ccc1c(CC)ccnc12,"InChI=1S/C16H16N2/c1-3-11-7-9-17-15-13(11)5-6-14-12(4-2)8-10-18-16(14)15/h5-10H,3-4H2,1-2H3",pKaH1,5.58,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4,7-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan -perrin2779,COc1ccnc2c1ccc1c(OC)ccnc12,"InChI=1S/C14H12N2O2/c1-17-11-5-7-15-13-9(11)3-4-10-12(18-2)6-8-16-14(10)13/h3-8H,1-2H3",pKaH1,6.43,25,"C=0.005, extrapolated from results in 40-60% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4,7-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,40-60% dioxan -perrin2780,COc1c(OC)c2cccnc2c2ncccc12,"InChI=1S/C14H12N2O2/c1-17-13-9-5-3-7-15-11(9)12-10(14(13)18-2)6-4-8-16-12/h3-8H,1-2H3",pKaH1,4.4,25,C=0.005,E3dg,Approximate,S11,,,"1,10-Phenanthroline, 5,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2781,Cc1cc(C)c2ccc3cccnc3c2n1,"InChI=1S/C14H12N2/c1-9-8-10(2)16-14-12(9)6-5-11-4-3-7-15-13(11)14/h3-8H,1-2H3",pKaH1,5.94,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan -perrin2782,Cc1ccc2ccc3ccc(C)nc3c2n1,"InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3",pKaH1,6.15,25,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,Y3,,,"1,10-Phenanthroline, 2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2782,Cc1ccc2ccc3ccc(C)nc3c2n1,"InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3",pKaH1,6.15,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,12-40% dioxan -perrin2783,Cc1cnc2c(ccc3cccnc32)c1C,"InChI=1S/C14H12N2/c1-9-8-16-14-12(10(9)2)6-5-11-4-3-7-15-13(11)14/h3-8H,1-2H3",pKaH1,5.6,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan -perrin2784,Cc1cnc2c(ccc3c(C)ccnc32)c1,"InChI=1S/C14H12N2/c1-9-7-11-3-4-12-10(2)5-6-15-14(12)13(11)16-8-9/h3-8H,1-2H3",pKaH1,5.55,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan -perrin2785,Cc1cnc2c(ccc3cc(C)cnc32)c1,"InChI=1S/C14H12N2/c1-9-5-11-3-4-12-6-10(2)8-16-14(12)13(11)15-7-9/h3-8H,1-2H3",pKaH1,5.21,25,"C=0.005, extrapolated from results in 20-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,20-40% dioxan -perrin2786,Cc1cc2c(C)ccnc2c2ncccc12,"InChI=1S/C14H12N2/c1-9-5-7-16-14-12(9)8-10(2)11-4-3-6-15-13(11)14/h3-8H,1-2H3",pKaH1,5.69,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4.6-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,12-40% dioxan -perrin2787,Cc1ccnc2c1ccc1c(C)ccnc12,"InChI=1S/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3",pKaH1,5.94,25,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,Y3,,,"1,10-Phenanthroline, 4,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2788,c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)ccnc23)cc1,InChI=1S/C24H16N2O2/c1-3-7-17(8-4-1)27-21-13-15-25-23-19(21)11-12-20-22(14-16-26-24(20)23)28-18-9-5-2-6-10-18/h1-16H,pKaH1,5.32,25,"C=0.005, extrapolated from results in 38-60% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4,7-diphenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,38-60% dioxan -perrin2789,c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1,InChI=1S/C24H16N2/c1-3-8-17(9-4-1)19-13-15-26-24-22(19)16-21(18-10-5-2-6-11-18)20-12-7-14-25-23(20)24/h1-16H,pKaH1,4.67,25,"C=0.005, extrapolated from results in 40-72% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4,6-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,40-72% dioxan -perrin2790,c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1,InChI=1S/C24H16N2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-16H,pKaH1,4.82,25,"C=0.005, extrapolated from results in 40-60% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,40-60% dioxan -perrin2791,CCc1cnc2c(ccc3cccnc32)c1,"InChI=1S/C14H12N2/c1-2-10-8-12-6-5-11-4-3-7-15-13(11)14(12)16-9-10/h3-9H,2H2,1H3",pKaH1,4.96,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan -perrin2792,CCc1ccnc2c1ccc1cccnc12,"InChI=1S/C14H12N2/c1-2-10-7-9-16-14-12(10)6-5-11-4-3-8-15-13(11)14/h3-9H,2H2,1H3",pKaH1,5.42,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan -perrin2793,Oc1ccnc2c1ccc1cccnc12,"InChI=1S/C12H8N2O/c15-10-5-7-14-12-9(10)4-3-8-2-1-6-13-11(8)12/h1-7H,(H,14,15)",pKaH1,2.17,20,C=0.005,E3dg,Uncertain,H39,,,"1,10-Phenanthroline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2794,Cc1ccc2ccc3cccnc3c2n1,"InChI=1S/C13H10N2/c1-9-4-5-11-7-6-10-3-2-8-14-12(10)13(11)15-9/h2-8H,1H3",pKaH1,5.42,25,"I=0.1 (KCl), ""mixed"" constant",E3bg,Approximate,I10,,,"1,10-Phenanthroline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2795,Cc1cnc2c(ccc3cccnc32)c1,"InChI=1S/C13H10N2/c1-9-7-11-5-4-10-3-2-6-14-12(10)13(11)15-8-9/h2-8H,1H3",pKaH1,4.98,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan -perrin2796,Cc1cc2cccnc2c2ncccc12,"InChI=1S/C13H10N2/c1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13/h2-8H,1H3",pKaH1,5.26,25,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,Y3,,,"1,10-Phenanthroline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2796,Cc1cc2cccnc2c2ncccc12,"InChI=1S/C13H10N2/c1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13/h2-8H,1H3",pKaH1,5.21,not_stated,"C=0.0025, extrapolation from results in dioxan, water mixtures",E3d,Uncertain,B92,,,"1,10-Phenanthroline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2797,O=[N+]([O-])c1cc2cccnc2c2ncccc12,InChI=1S/C12H7N3O2/c16-15(17)10-7-8-3-1-5-13-11(8)12-9(10)4-2-6-14-12/h1-7H,pKaH1,3.55,not_stated,"C=0.0025, extrapolated from results in dioxan, water mixtures",E3d,Uncertain,B92,,,"1,10-Phenanthroline, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, dioxan water -perrin2798,c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1,InChI=1S/C18H12N2/c1-2-5-13(6-3-1)16-11-10-15-9-8-14-7-4-12-19-17(14)18(15)20-16/h1-12H,pKaH1,4.88,25,"C=0.005, extrapolated from results in 20-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,20-40% dioxan -perrin2799,c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1,InChI=1S/C18H12N2/c1-2-5-13(6-3-1)16-11-15-9-8-14-7-4-10-19-17(14)18(15)20-12-16/h1-12H,pKaH1,4.8,25,"C=0.005, extrapolated from results in 20-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,20-40% dioxan -perrin2800,c1ccc(-c2ccnc3c2ccc2cccnc23)cc1,InChI=1S/C18H12N2/c1-2-5-13(6-3-1)15-10-12-20-18-16(15)9-8-14-7-4-11-19-17(14)18/h1-12H,pKaH1,4.88,25,"C=0.005, extrapolated from results in 20-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,20-40% dioxan -perrin2801,c1ccc(-c2cc3cccnc3c3ncccc23)cc1,InChI=1S/C18H12N2/c1-2-6-13(7-3-1)16-12-14-8-4-10-19-17(14)18-15(16)9-5-11-20-18/h1-12H,pKaH1,4.7,25,"C=0.005, extrapolated from results in 20-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,20-40% dioxan -perrin2801,c1ccc(-c2cc3cccnc3c3ncccc23)cc1,InChI=1S/C18H12N2/c1-2-6-13(7-3-1)16-12-14-8-4-10-19-17(14)18-15(16)9-5-11-20-18/h1-12H,pKaH1,4.78,not_stated,"C=0.0025, extrapolated from results in dioxan, water mixtures",E3d,Uncertain,B92,,,"1,10-Phenanthroline, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, dioxan water -perrin2802,CCCc1ccnc2c1ccc1cccnc12,"InChI=1S/C15H14N2/c1-2-4-11-8-10-17-15-13(11)7-6-12-5-3-9-16-14(12)15/h3,5-10H,2,4H2,1H3",pKaH1,5.43,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan -perrin2803,Cc1cc(C)c2ccc3c(C)cc(C)nc3c2n1,"InChI=1S/C16H16N2/c1-9-7-11(3)17-15-13(9)5-6-14-10(2)8-12(4)18-16(14)15/h5-8H,1-4H3",pKaH1,6.48,25,"C=0.005, extrapolated from results in 20-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 2,4,7,9-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,20-40% dioxan -perrin2804,Cc1cnc2c(cc(C)c3c(C)ccnc32)c1C,"InChI=1S/C16H16N2/c1-9-5-6-17-16-14(9)10(2)7-13-12(4)11(3)8-18-15(13)16/h5-8H,1-4H3",pKaH1,6.43,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,4,6,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan -perrin2805,Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12,"InChI=1S/C16H16N2/c1-9-5-13-10(2)6-14-12(4)11(3)8-18-16(14)15(13)17-7-9/h5-8H,1-4H3",pKaH1,6.05,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,4,6,8-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan -perrin2806,Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C,"InChI=1S/C16H16N2/c1-9-7-17-15-13(11(9)3)5-6-14-12(4)10(2)8-18-16(14)15/h5-8H,1-4H3",pKaH1,6.29,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,4,7,8-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,12-40% dioxan -perrin2807,Cc1cnc2c(c1)c(C)c(C)c1cc(C)cnc12,"InChI=1S/C16H16N2/c1-9-5-13-11(3)12(4)14-6-10(2)8-18-16(14)15(13)17-7-9/h5-8H,1-4H3",pKaH1,5.52,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,5,6,8-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan -perrin2808,Cc1cnc2c(cc(C)c3cccnc32)c1C,"InChI=1S/C15H14N2/c1-9-7-13-11(3)10(2)8-17-15(13)14-12(9)5-4-6-16-14/h4-8H,1-3H3",pKaH1,5.91,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan -perrin2809,Cc1cnc2c(ccc3c(C)ccnc32)c1C,"InChI=1S/C15H14N2/c1-9-6-7-16-14-12(9)4-5-13-11(3)10(2)8-17-15(13)14/h4-8H,1-3H3",pKaH1,5.97,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,4,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan -perrin2810,Cc1cnc2c(c1)c(C)c(C)c1cccnc12,"InChI=1S/C15H14N2/c1-9-7-13-11(3)10(2)12-5-4-6-16-14(12)15(13)17-8-9/h4-8H,1-3H3",pKaH1,5.32,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan -perrin2811,Cc1cnc2c(c1)c(C)cc1c(C)ccnc12,"InChI=1S/C15H14N2/c1-9-6-12-11(3)7-13-10(2)4-5-16-14(13)15(12)17-8-9/h4-8H,1-3H3",pKaH1,5.88,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,5,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan -perrin2812,Cc1cnc2c(c1)cc(C)c1cc(C)cnc12,"InChI=1S/C15H14N2/c1-9-4-12-6-11(3)13-5-10(2)8-17-15(13)14(12)16-7-9/h4-8H,1-3H3",pKaH1,5.25,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,5,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan -perrin2813,c1cnc2ccc3ncccc3c2c1,InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H,pKaH1,~4,20,"I=0.2(KCl), “mixed” constants",E3bg,Uncertain,K61,,,"4,7-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,20+0.5, -perrin2813,c1cnc2ccc3ncccc3c2c1,InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H,pKaH2,~2.4,20,"I=0.2(KCl), “mixed” constants",E3bg,Uncertain,K61,,,"4,7-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,20+0.5, -perrin2814,Nc1ccnc2ccc3ncccc3c12,"InChI=1S/C12H9N3/c13-9-5-7-15-11-4-3-10-8(12(9)11)2-1-6-14-10/h1-7H,(H2,13,15)",pKaH1,7.3,20,C=0.01,E3bg,Uncertain,A39,,,"4,7-Phenanthroline, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2815,c1ccc2nc3ccccc3nc2c1,InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H,pKaH1,1.19,20,C=3x10-4,O5,Uncertain,A39,,,Phenazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2815,c1ccc2nc3ccccc3nc2c1,InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H,pKaH1,1.21,15,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,Phenazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2815,c1ccc2nc3ccccc3nc2c1,InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H,pKaH1,1.21,20,"C=10-4, extrapolated from results in aq. methanol","O5, O6",Uncertain,P17,,,Phenazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2815,c1ccc2nc3ccccc3nc2c1,InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H,pKaH2,-4.3,20,"C=10-4, extrapolated from results in aq. methanol","O5, O6",Uncertain,P17,,,Phenazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol -perrin2816,Nc1ccc2nc3ccccc3nc2c1,"InChI=1S/C12H9N3/c13-8-5-6-11-12(7-8)15-10-4-2-1-3-9(10)14-11/h1-7H,13H2",pKaH1,4.71,20,C=8x10-4,O5,Approximate,A39,," For pKs of 1-amino, 1,3-diamino- and 2,3-diamino- phenazine in 50% ethanol see ref. A39","phenazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,"InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3",pKaH1,7.38,20,"C=10-5, in 0.015M phosphate buffer, “mixed” constant",O5,Approximate,B17,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,"InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3",pKaH2,5.89,20,"C=10-5, in 0.015M phosphate buffer, “mixed” constant",O5,Approximate,B17,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,"InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3",pKaH3,0.2,20,"C=10-5, in aq. HCl solutions, “mixed” constant",O6,Approximate,B17,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,"InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3",pKaH4,-3.38,20,"C=10-5, in aq. H2SO4 solutions",O6,Uncertain,B17,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,"InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3",pKaH5,-9.5,20,"C=10-5, in aq. H2SO4 solutions",O6,Uncertain,B17,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,"InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3",pKaH1,7.4,,No details,,Uncertain,K54,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,"InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3",pKaH1,7.5,,No details,Polarography,,T1,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,"InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3",pKaH1,7.36,,No details,,,M36,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2818,Nc1ccc2nc3cc(N)ccc3nc2c1,"InChI=1S/C12H10N4/c13-7-1-3-9-11(5-7)16-10-4-2-8(14)6-12(10)15-9/h1-6H,13-14H2",pKaH1,4.59,20,C=1.3x10-4,O5,Approximate,A39,,,"phenazine, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2819,Cn1c2cccc(=O)c-2nc2ccccc21,"InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3",pKaH1,4.85,30,From pH dependence of redox potential,,Uncertain,M43,,,"phenazine, 1,5-dihydro-5-methyl-1-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2820,Cn1c2cc(=O)ccc-2nc2ccccc21,"InChI=1S/C13H10N2O/c1-15-12-5-3-2-4-10(12)14-11-7-6-9(16)8-13(11)15/h2-8H,1H3",pKaH1,3,30,"C=1-5x10-4, 0.05 to 0.1M in buffer",Redo potl. versus pH,Uncertain,P47,,,"phenazine, 2,10-dihydro-10-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2820,Cn1c2cc(=O)ccc-2nc2ccccc21,"InChI=1S/C13H10N2O/c1-15-12-5-3-2-4-10(12)14-11-7-6-9(16)8-13(11)15/h2-8H,1H3",pKaH1,3.05,30,"C=1-5x10-4, 0.05 to 0.1M in buffer",O,Uncertain,P47,,,"phenazine, 2,10-dihydro-10-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2821,Oc1cccc2nc3ccccc3nc12,"InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H",pKaH1,1.61,15,Extrapolated from results in aq. methanol,O5,Uncertain,P18,, Other measurement: M43,"phenazine, 1-hydroxy-",['manual_inconsistent'],1,,perrin,,AH,,aq. methanol -perrin2821,Oc1cccc2nc3ccccc3nc12,"InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H",pKa1,8.33,15,Extrapolated from results in aq. methanol,O5,Uncertain,P18,, Other measurement: M43,"phenazine, 1-hydroxy-",['manual_inconsistent'],1,,perrin,,A,,aq. methanol -perrin2822,Oc1ccc2nc3ccccc3nc2c1,"InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H",pKaH1,2.47,15,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2822,Oc1ccc2nc3ccccc3nc2c1,"InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H",pKa1,7.24,15,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,aq. methanol -perrin2822,Oc1ccc2nc3ccccc3nc2c1,"InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H",pKaH1,2.39,25,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2822,Oc1ccc2nc3ccccc3nc2c1,"InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H",pKaH1,2.31,35,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2822,Oc1ccc2nc3ccccc3nc2c1,"InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H",pKaH1,2.23,45,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol -perrin2822,Oc1ccc2nc3ccccc3nc2c1,"InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H",pKaH1,2.6,30,"C=1-5x10-4, 0.05 to 0.1M in buffer",Redo potl. versus pH,Uncertain,P47,,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2822,Oc1ccc2nc3ccccc3nc2c1,"InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H",pKa1,7.5,30,"C=1-5x10-4, 0.05 to 0.1M in buffer",Redo potl. versus pH,Uncertain,P47,,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2823,CC1=CC(C)(O)C(C)c2nc3ccccc3nc21,"InChI=1S/C15H16N2O/c1-9-8-15(3,18)10(2)14-13(9)16-11-6-4-5-7-12(11)17-14/h4-8,10,18H,1-3H3",pKaH1,2.34,15,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,"phenazine, 2-hydroxy-1,2,4-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,aq. methanol -perrin2823,CC1=CC(C)(O)C(C)c2nc3ccccc3nc21,"InChI=1S/C15H16N2O/c1-9-8-15(3,18)10(2)14-13(9)16-11-6-4-5-7-12(11)17-14/h4-8,10,18H,1-3H3",pKa1,8.25,15,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,"phenazine, 2-hydroxy-1,2,4-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,,aq. methanol -perrin2824,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,"InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3",pKaH1,9.3,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 2-chloro-10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2825,CCN(CC)CCN1c2ccccc2Sc2ccccc21,"InChI=1S/C18H22N2S/c1-3-19(4-2)13-14-20-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)20/h5-12H,3-4,13-14H2,1-2H3",pKaH1,9.06,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-diethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2826,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21,"InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3",pKaH1,9.57,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-diethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2827,CCC(CN1c2ccccc2Sc2ccccc21)N(C)C,"InChI=1S/C18H22N2S/c1-4-14(19(2)3)13-20-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)20/h5-12,14H,4,13H2,1-3H3",pKaH1,9.02,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-dimethylaminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2828,CN(C)CCN1c2ccccc2Sc2ccccc21,"InChI=1S/C16H18N2S/c1-17(2)11-12-18-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18/h3-10H,11-12H2,1-2H3",pKaH1,8.66,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2829,CC(CN(C)C)N1c2ccccc2Sc2ccccc21,"InChI=1S/C17H20N2S/c1-13(12-18(2)3)19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3",pKaH1,8.91,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-dimethylamino-1-methylethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2830,CC(C(C)N1c2ccccc2Sc2ccccc21)N(C)C,"InChI=1S/C18H22N2S/c1-13(19(3)4)14(2)20-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)20/h5-14H,1-4H3",pKaH1,9.61,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-dimethylamino-1-methylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2831,CN(C)C(C)(C)CN1c2ccccc2Sc2ccccc21,"InChI=1S/C18H22N2S/c1-18(2,19(3)4)13-20-14-9-5-7-11-16(14)21-17-12-8-6-10-15(17)20/h5-12H,13H2,1-4H3",pKaH1,9.11,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-dimethylamino-2-methylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2832,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,"InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3",pKaH1,9.01,20,"C=0.0025, as hydrochloride, mean of four samples between",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2832,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,"InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3",pKaH1,8.65,20,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"phenothiazine, 10-(2-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2833,CN(C)CCCN1c2ccccc2Sc2ccccc21,"InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3",pKaH1,9.52,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2834,c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1,"InChI=1S/C18H20N2S/c1-3-9-17-15(7-1)20(14-13-19-11-5-6-12-19)16-8-2-4-10-18(16)21-17/h1-4,7-10H,5-6,11-14H2",pKaH1,8.96,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-pyrrolidinylethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2835,CC(CN1c2ccccc2Sc2ccccc21)[N+](C)(C)C.COS(=O)(=O)[O-],"InChI=1S/C18H23N2S.CH4O4S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19;1-5-6(2,3)4/h5-12,14H,13H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1",pKaH1,11.23,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,Trimethyl-[1-methyl-2-(10-phenothiazinyl)ethyl]ammonium methyl sulphate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2836,C1N2CN3CN1CN(C2)C3,InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2,pKaH1,5.18,45,From pH-dependence of hydrolysis rates,Kin,Uncertain,T2,,,Hexamethylenetetramine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2836,C1N2CN3CN1CN(C2)C3,InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2,pKaH1,6.3,25,From pH-dependence of hydrolysis rates,C2,Uncertain,P61,,,Hexamethylenetetramine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2837,CCN(CC)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)ccc21,"InChI=1S/C17H20ClN5O2/c1-3-22(4-2)8-5-9-23-13-7-6-11(18)10-12(13)19-14-15(23)20-17(25)21-16(14)24/h6-7,10H,3-5,8-9H2,1-2H3,(H,21,24,25)",pKaH1,9.8,21,,E3bg,Uncertain,B15,,,"isoalloxazine, 7-chloro-10-(3-diethylaminopropyl)-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2838,O=c1nc2n(CCCN3CCCCC3)c3cc(Cl)ccc3nc-2c(=O)[nH]1,"InChI=1S/C18H20ClN5O2/c19-12-5-6-13-14(11-12)24(10-4-9-23-7-2-1-3-8-23)16-15(20-13)17(25)22-18(26)21-16/h5-6,11H,1-4,7-10H2,(H,22,25,26)",pKaH1,9,21,,E3bg,Uncertain,B15,,,"isoalloxazine, 8-chloro-10-(3-piperidinopropyl)-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2839,CCCCN(CCCC)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21,"InChI=1S/C21H27Cl2N5O2/c1-3-5-8-27(9-6-4-2)10-7-11-28-17-13-15(23)14(22)12-16(17)24-18-19(28)25-21(30)26-20(18)29/h12-13H,3-11H2,1-2H3,(H,26,29,30)",pKaH1,8,21,,E3bg,Uncertain,B15,,,"isoalloxazine, 7,8-dichloro-10-(3-dibutylaminopropyl)-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2840,CCN(CC)CCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21,"InChI=1S/C18H21Cl2N5O2/c1-3-24(4-2)7-5-6-8-25-14-10-12(20)11(19)9-13(14)21-15-16(25)22-18(27)23-17(15)26/h9-10H,3-8H2,1-2H3,(H,23,26,27)",pKaH1,9.7,21,,E3bg,Uncertain,B15,,,"isoalloxazine, 7,8-dichloro-10-(4-diethylaminobutyl)-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2841,CCN(CC)CCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21,"InChI=1S/C16H17Cl2N5O2/c1-3-22(4-2)5-6-23-12-8-10(18)9(17)7-11(12)19-13-14(23)20-16(25)21-15(13)24/h7-8H,3-6H2,1-2H3,(H,21,24,25)",pKaH1,7.7,21,,E3bg,Uncertain,B15,,,"isoalloxazine, 7,8-dichloro-10-(2-diethylaminoethyl)-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2842,CCN(CC)CCC(C)Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21,"InChI=1S/C19H23Cl2N5O2/c1-4-25(5-2)7-6-11(3)10-26-15-9-13(21)12(20)8-14(15)22-16-17(26)23-19(28)24-18(16)27/h8-9,11H,4-7,10H2,1-3H3,(H,24,27,28)",pKaH1,9.6,21,,E3bg,Uncertain,B15,,,"isoalloxazine, 7,8-dichloro-10-(4-diethylamino-1-methyl)butyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2843,CCN(CC)CCCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21,"InChI=1S/C19H23Cl2N5O2/c1-3-25(4-2)8-6-5-7-9-26-15-11-13(21)12(20)10-14(15)22-16-17(26)23-19(28)24-18(16)27/h10-11H,3-9H2,1-2H3,(H,24,27,28)",pKaH1,9.6,21,,E3bg,Uncertain,B15,,,"isoalloxazine, 7,8-dichloro-10-(5-diethylaminopentyl)-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2844,CCN(CC)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21,"InChI=1S/C17H19Cl2N5O2/c1-3-23(4-2)6-5-7-24-13-9-11(19)10(18)8-12(13)20-14-15(24)21-17(26)22-16(14)25/h8-9H,3-7H2,1-2H3,(H,22,25,26)",pKaH1,9.1,21,,E3bg,Uncertain,B15,,,"isoalloxazine, 7,8-dichloro-10-(3-diethylaminopropyl)-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2845,CCN(CC)CCCn1c2nc(=O)n(C)c(=O)c-2nc2cc(Cl)c(Cl)cc21,"InChI=1S/C18H21Cl2N5O2/c1-4-24(5-2)7-6-8-25-14-10-12(20)11(19)9-13(14)21-15-16(25)22-18(27)23(3)17(15)26/h9-10H,4-8H2,1-3H3",pKaH1,9.7,21,,E3bg,Uncertain,B15,,,"isoalloxazine, 7,8-dichloro-10-(3-diethylaminopropyl)-3-methyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2846,O=c1nc2n(CCCN3CCCCC3)c3cc(Cl)c(Cl)cc3nc-2c(=O)[nH]1,"InChI=1S/C18H19Cl2N5O2/c19-11-9-13-14(10-12(11)20)25(8-4-7-24-5-2-1-3-6-24)16-15(21-13)17(26)23-18(27)22-16/h9-10H,1-8H2,(H,23,26,27)",pKaH1,8.9,21,,E3bg,Uncertain,B15,,,"isoalloxazine, 7,8-dichloro-10-(3-piperidinopropyl)-",['manual_no_smiles'],1,,perrin,,AH,, -perrin2847,c1ccc2nc3ccc4ccccc4c3cc2c1,InChI=1S/C17H11N/c1-3-7-14-12(5-1)9-10-17-15(14)11-13-6-2-4-8-16(13)18-17/h1-11H,pKaH1,4.7,20,Extrapolation from aqueous ethanol solutions,E3bg,Uncertain,A39,,,Benz[a]acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,ethanol -perrin2848,Nc1ccc2cc3c(ccc4ccccc43)nc2c1,"InChI=1S/C17H12N2/c18-13-7-5-12-9-15-14-4-2-1-3-11(14)6-8-16(15)19-17(12)10-13/h1-10H,18H2",pKaH1,7.38,20,C=3x10-5,O5,Approximate,A39,,,"benz[a]acridine, 9-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2849,CN(C)c1ccc2cc3c(ccc4ccccc43)nc2c1,"InChI=1S/C19H16N2/c1-21(2)15-9-7-14-11-17-16-6-4-3-5-13(16)8-10-18(17)20-19(14)12-15/h3-12H,1-2H3",pKaH1,7.28,20,C=2x10-5,O2,Approximate,A39,,,"benz[a]acridine, 9-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2850,Nc1ccc2cc3ccc4ccccc4c3nc2c1,"InChI=1S/C17H12N2/c18-14-8-7-12-9-13-6-5-11-3-1-2-4-15(11)17(13)19-16(12)10-14/h1-10H,18H2",pKaH1,6.68,20,C=2.5x10-5,O5,Approximate,A39,," For pKs of benzacridines and substituted benzacridines in 50% ethanol see ref. A39 -For pKs of alkyl-substituted 5,6- and 7,8- benzacridines in 70% ethanol see ref. P2","benz[c]acridine, 10-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2852,c1ccc2c(c1)C1CCN2c2ccccc21,"InChI=1S/C15H13N/c1-3-7-14-12(5-1)11-9-10-16(14)15-8-4-2-6-13(11)15/h1-8,11H,9-10H2",pKaH1,4.46,25,Extrapolation from aqueous ethanol solutions,E3bg,Uncertain,V3,,,Dibenzoquinuclidine,['manual_no_smiles'],1,,perrin,,AH,,ethanol -perrin2857,CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1",pKaH1,8.35,15,C=0.004 to 0.01,O2,Uncertain,K47,,,Aconitine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, -perrin2858,CCC(CN(C)C)(CN(C)C)OC(=O)c1ccccc1,"InChI=1S/C16H26N2O2/c1-6-16(12-17(2)3,13-18(4)5)20-15(19)14-10-8-7-9-11-14/h7-11H,6,12-13H2,1-5H3",pKaH1,9.5,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,Alypine,['manual_no_smiles'],1,,perrin,,AH,, -perrin2858,CCC(CN(C)C)(CN(C)C)OC(=O)c1ccccc1,"InChI=1S/C16H26N2O2/c1-6-16(12-17(2)3,13-18(4)5)20-15(19)14-10-8-7-9-11-14/h7-11H,6,12-13H2,1-5H3",pKaH2,3.8,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,Alypine,['manual_no_smiles'],1,,perrin,,AH,, -perrin2859,C=C1CCN2CC[C@@H](O)C12,"InChI=1S/C8H13NO/c1-6-2-4-9-5-3-7(10)8(6)9/h7-8,10H,1-5H2/t7-,8?/m1/s1",pKaH1,9.4,24,C=0.02,E3dg,Approximate,A5,,,Anhydroplatynecine,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, -perrin2860,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,"InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1",pKaH1,7.2,15,C=0.0005 to 0.002,O2,Uncertain,K47,,,Apomorphine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2860,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,"InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1",pKa1,8.92,15,C=0.0005 to 0.002,O2,Uncertain,K47,,,Apomorphine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin2861,C=C(C(=O)OC1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)N2C)c1ccccc1,"InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12?,13-,14+,15-,16+",pKaH1,7.72,not_stated,As nitrate,E3dg,Uncertain,G6,,,Aposcopolamine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2862,CN1CCC=C(C(=O)O)C1,"InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)",pKa1,9.07,25,"C=0.02, as hydrochloride, ""mixed"" constant",E3bg,Approximate,C27,,,Arecaidine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2863,COC(=O)C1=CCCN(C)C1,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3",pKaH1,7.64,25,"C=0.02, as hydrochloride",E3bg,Approximate,C27,,,Arecaidine methyl ester,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2864,COC(=O)C1=CCCN(C)C1,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3",pKaH1,7.41,17.5,As hydrobromide,E3bh,Uncertain,M60,,,Arecoline,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2865,CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32,"InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1",pKaH1,7.63,25,C=10-4 to 10-5,E3bg,Approximate,E35,,,Aspidospermine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2865,CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32,"InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1",pKaH1,7.51,25,C=10-4 to 10-5,Precipitation titration,Uncertain,E35,,,Aspidospermine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2866,CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?",pKaH1,9.85,18,C=0.005 to 0.01,O2,Uncertain,K47,,,Atropine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2866,CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?",pKaH1,10.2,16.5,C=0.05,E3bh,Uncertain,M60,,,Atropine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2867,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2,"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1",pKa1,11.8,25,,,,K47,,,Benzoylecgonine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2870,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,"InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1",pKaH1,11.73,18,"κ=1.1, C~0.001",C2,Uncertain,K47,,,Berberine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2871,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,"InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1",pKaH1,8.16,15,C=0.005 to 0.05,O2,Uncertain,K47,,,Brucine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2871,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,"InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1",pKaH2,2.5,15,C=0.005 to 0.05,O2,Uncertain,K47,,,Brucine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2871,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,"InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1",pKaH1,8.28,25,"C=0.001, as hydrochloride",E3bg,Approximate,G4,,,Brucine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2872,CCCCN1C[C@@H](C)C[C@@H](O)[C@@H]1[C@@H](C)c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C,"InChI=1S/C31H47NO2/c1-6-7-14-32-18-19(2)15-29(34)30(32)21(4)24-10-11-25-26-9-8-22-16-23(33)12-13-31(22,5)28(26)17-27(25)20(24)3/h8,10-11,19,21,23,26,28-30,33-34H,6-7,9,12-18H2,1-5H3/t19-,21-,23-,26-,28-,29+,30-,31-/m0/s1",pKaH1,7.2,,No details,,Uncertain,U2,,,N-Butylveratramine,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2873,Cn1c(=O)c2c(ncn2C)n(C)c1=O,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",pKaH1,1.22,55,Rate of inversion of sucrose,Cat,Uncertain,A73,,,Caffeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2873,Cn1c(=O)c2c(ncn2C)n(C)c1=O,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",pKaH1,<1,25,Rate of inversion of sucrose,O5,Uncertain,T16,,,Caffeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2874,C/C=C(/C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(O)C[C@H](O)[C@@]6(O)[C@@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@]5(O)C[C@@]42O[C@]13O,"InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1",pKaH1,9.05,15,C=0.004 to 0.01,O2,Uncertain,K47,,,Cevadine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2875,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,"InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1",pKb,10.42,not_stated,Chromatography on buffered paper,,Uncertain,D20,,,Chelidonine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,B,, -perrin2876,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12,"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1",pKaH1,8.4,15,C=0.004 to 0.009,O2,Uncertain,K47,,,Cinchonidine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2876,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12,"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1",pKaH2,4.17,15,C=0.004 to 0.009,O2,Uncertain,K47,,,Cinchonidine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2877,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1",pKaH1,8.35,15,C=0.003 to 0.01,O2,Uncertain,K47,,,Cinchonine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, -perrin2877,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1",pKaH2,4.28,15,C=0.003 to 0.01,O2,Uncertain,K47,,,Cinchonine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, -perrin2878,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C,"InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1",pKaH1,8.61,15,C=0.005 to 0.01,O2,Uncertain,K47,,,Cocaine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2878,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C,"InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1",pKaH1,8.39,24,C=0.005 to 0.01,E3bh,Uncertain,M60,,,Cocaine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2879,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",pKaH1,8.15,15,C=0.005 to 0.01,O2,Uncertain,K47,,,Codeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2879,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",pKaH1,8.25,20,"C=0.01 to 0.03, as hydrochloride",E3,,P16,,,Codeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2879,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",pKaH1,8.04,not_stated,As hydrochloride,E3bg,Uncertain,R3,,,Codeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2879,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",pKaH1,8.17,,As hydrochloride,"E, quinh.",,B7,,,Codeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2879,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",pKaH1,8.21,25,κ<1.5,C1,Approximate,O1,,,Codeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2880,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,"InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1",pKaH1,1.85,15,C=0.03 to 0.05,O2,Uncertain,K47,,,Colchicine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2881,C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(O)cc12,"InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12-,13-,18+,19+/m0/s1",pKaH1,7.63,15,C=0.002,O2,Uncertain,K47,,,Cupreine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2882,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1,"InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1",pKaH1,8.12,15,C=0.025 to 0.1,O2,Uncertain,K47,,,Cytisine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2882,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1,"InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1",pKaH2,1.2,15,C=0.025 to 0.1,O2,Uncertain,K47,,,Cytisine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2883,CCC12CCCN3CCC4(c5cccc(OC)c5NC4CC1)C32,"InChI=1S/C20H28N2O/c1-3-19-9-5-12-22-13-11-20(18(19)22)14-6-4-7-15(23-2)17(14)21-16(20)8-10-19/h4,6-7,16,18,21H,3,5,8-13H2,1-2H3",pKaH1,8.45,25,C=10-4 to 10-5,E3bg,Approximate,E35,,,Deacetylaspidospermine,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, -perrin2883,CCC12CCCN3CCC4(c5cccc(OC)c5NC4CC1)C32,"InChI=1S/C20H28N2O/c1-3-19-9-5-12-22-13-11-20(18(19)22)14-6-4-7-15(23-2)17(14)21-16(20)8-10-19/h4,6-7,16,18,21H,3,5,8-13H2,1-2H3",pKaH1,8.48,25,C=10-4 to 10-5,Precipitation titration,Uncertain,E35,,,Deacetylaspidospermine,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, -perrin2883,CCC12CCCN3CCC4(c5cccc(OC)c5NC4CC1)C32,"InChI=1S/C20H28N2O/c1-3-19-9-5-12-22-13-11-20(18(19)22)14-6-4-7-15(23-2)17(14)21-16(20)8-10-19/h4,6-7,16,18,21H,3,5,8-13H2,1-2H3",pKaH2,2.7,25,C=10-1 to 10-2,E3bg,Approximate,E35,,,Deacetylaspidospermine,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, -perrin2886,Cc1ccn2c1[C@H](O)CC2,"InChI=1S/C8H11NO/c1-6-2-4-9-5-3-7(10)8(6)9/h2,4,7,10H,3,5H2,1H3/t7-/m1/s1",pKaH1,9.51,25,C=0.02,E3dg,Approximate,A5,,,Desoxyretronecine,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, -perrin2890,COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341,"InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",pKaH1,8.75,25,κ<1.5,C1,Approximate,O1,,,Dihydrocodeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2893,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5,"InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",pKaH1,9.35,25,κ<1.5,C1,Approximate,O1,,,Dihydromorphine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2895,CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C16H20N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-4,7,10,13,15,17,19H,5-6,8-9H2,1H3/t10-,13-,15-/m1/s1",pKaH1,8.3,24,C=0.002,E3dg,Uncertain,C54,,,α-Dihydrolysergol,['manual_no_smiles'],1,,perrin,,AH,, -perrin2897,CN1C=CCC1c1cccnc1,"InChI=1S/C10H12N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-4,6-8,10H,5H2,1H3",pKaH1,7.07,24,pH-dependence of distribution between t-amyl alcohol and water,,Uncertain,B6,,,Dihydronicotyrine,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,24+2, -perrin2899,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2,"InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1",pKaH1,10.91,25,"C=0.02, as hydrochloride, ""mixed"" constant",E3bg,Uncertain,C27,,,Ecgonine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2899,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2,"InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1",pKaH1,11.15,25,"C=0.02, as hydrochloride, ""mixed"" constant",,,K47,,,Ecgonine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2900,COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)N2C,"InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1",pKaH1,9.16,25,"C=0.02, as hydrochloride",E3bg,Approximate,C27,,,Ecgonine methyl ester,['manual_inconsistent'],1,,perrin,,AH,, -perrin2901,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21,"InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1",pKaH1,8.43,15,"C=0.003 to 0.005, not corrected for overlapping pKs",O2,Uncertain,K47,,,Emetine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2901,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21,"InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1",pKaH2,7.56,15,"C=0.003 to 0.005, not corrected for overlapping pKs",O2,Uncertain,K47,,,Emetine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2901,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21,"InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1",pKaH1,8.22,16,As hydrobromide,E3bh,Uncertain,M60,,,Emetine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2902,C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,"InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1",pKaH1,6.79,,No details,,Uncertain,S82,,,Ergobasin,"['chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, -perrin2903,C[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,"InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1",pKaH1,7.43,,No details,,Uncertain,S82,,,Ergobasinin,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, -perrin2904,C[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,"InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1",pKaH1,7.32,24,C=0.002,E3dg,Uncertain,C54,,,Ergometrinine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2905,C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,"InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1",pKaH1,6.73,24,C=0.002,E3dg,Uncertain,C54,,,Ergonovine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2905,C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,"InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1",pKaH1,6.8,22,C=0.002,"E, g",,R14,,,Ergonovine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2906,CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,"InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1",pKaH1,8.08,15,C=0.005 to 0.01,O2,Uncertain,K47,,,Ethylmorphine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2907,CCN1C[C@@H](C)C[C@@H](O)[C@@H]1[C@@H](C)c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C,"InChI=1S/C29H43NO2/c1-6-30-16-17(2)13-27(32)28(30)19(4)22-9-10-23-24-8-7-20-14-21(31)11-12-29(20,5)26(24)15-25(23)18(22)3/h7,9-10,17,19,21,24,26-28,31-32H,6,8,11-16H2,1-5H3/t17-,19-,21-,24-,26-,27+,28-,29-/m0/s1",pKaH1,7.4,,No details,,Uncertain,U2,,,N-Ethylveratramine,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2908,CC1CC(OC(=O)c2ccccc2)CC(C)(C)N1,"InChI=1S/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3",pKaH1,9.35,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,β-Eucaine,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2909,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314,"InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1",pKaH1,8.6,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,Eucodal,['manual_inconsistent'],1,,perrin,,AH,, -perrin2910,C=C[C@@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@@]1(C(O)=Nc4ccccc41)[C@@H]32,"InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13+,15+,16+,17-,19+,20+/m0/s1",pKaH1,9.79,13,"C=0.005, as hydrochloride","E3a, quinh.",Uncertain,F26,,,Gelsemine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2911,COc1ccc2c(c1)[nH]c1c(C)nccc12,"InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3",pKaH1,7.61,20,,,,I17,,,Harmine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2912,Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12,"InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3",pKaH1,7.86,21,In phosphate buffers,O5,Uncertain,P20,,,Harmol,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,21+1, -perrin2912,Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12,"InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3",pKa1,9.51,21,In glycine buffers,O5,Uncertain,P20,,,Harmol,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,21+1, -perrin2913,C[C@H]1CCN2CCC[C@@H]12,"InChI=1S/C8H15N/c1-7-4-6-9-5-2-3-8(7)9/h7-8H,2-6H2,1H3/t7-,8-/m0/s1",pKaH1,11.4,27,C=0.02,E3dg,Approximate,A5,,,Heliotridane,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, -perrin2915,CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,"InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1",pKaH1,7.6,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,Heroin,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2916,CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2,"InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3",pKaH1,9.7,23,"C=0.005, as hydrobromide",O2,Uncertain,S16,,,Homatropine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, -perrin2917,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3,"InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1",pKaH1,6.63,15,C=0.002 to 0.009,O2,Uncertain,K47,,,Hydrastine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2918,CN1CCc2cc3c(cc2C1O)OCO3,"InChI=1S/C11H13NO3/c1-12-3-2-7-4-9-10(15-6-14-9)5-8(7)11(12)13/h4-5,11,13H,2-3,6H2,1H3",pKaH1,11.58,15,C=0.01 to 0.04,O2,Uncertain,K47,,,Hydrastinine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2919,CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1",pKaH1,8.87,15,C=0.0025 to 0.005,O2,Uncertain,K47,,,Hydroquinine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, -perrin2920,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2O)N(C)CC[C@@]341,"InChI=1S/C18H21NO4/c1-19-8-7-18-10-4-5-11(20)17(18)23-16-12(22-2)6-3-9(13(16)18)15(21)14(10)19/h3-6,10-11,14-15,17,20-21H,7-8H2,1-2H3/t10-,11-,14-,15?,17-,18-/m0/s1",pKaH1,7.12,not_stated,As hydrochloride,E3bg,Uncertain,R3,,,10-Hydroxycodeine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2921,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1",pKaH1,9.68,21,"2% solution, as sulphate",E3bg,Uncertain,B86,,,Hyoscyamine,['manual_inconsistent'],1,,perrin,,AH,21+2, -perrin2921,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1",pKaH1,9.65,,"2% solution, as sulphate",,,S16,,,Hyoscyamine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2922,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14+/m0/s1",pKaH1,3.33,24,C=0.002,E3dg,Uncertain,C54,,,Isolysergic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2922,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14+/m0/s1",pKa1,8.46,24,C=0.002,E3dg,Uncertain,C54,,,Isolysergic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2922,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14+/m0/s1",pKaH1,3.5,38,C=0.002,E3dg,Uncertain,C54,,,Isolysergic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2922,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14+/m0/s1",pKa1,8.4,38,C=0.002,E3dg,Uncertain,C54,,,Isolysergic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2923,CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C,"InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m0/s1",pKaH1,7.18,15,As hydrochloride,E3bh,Uncertain,M60,,,Isopilocarpine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2924,OC[C@H]1CCN2CCC[C@@H]12,"InChI=1S/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2/t7-,8+/m1/s1",pKaH1,10.83,25.5,C=0.02,E3dg,Approximate,A5,,,Isoretronecanol,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, -perrin2925,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1",pKaH1,3.32,24,C=0.002,E3dg,Uncertain,C54,,,Lysergic acid,['manual_inconsistent'],1,,perrin,,AH,, -perrin2925,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1",pKa1,7.82,24,C=0.002,E3dg,Uncertain,C54,,,Lysergic acid,['manual_inconsistent'],1,,perrin,,A,, -perrin2925,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1",pKaH1,3.33,38,C=0.002,E3dg,Uncertain,C54,,,Lysergic acid,['manual_inconsistent'],1,,perrin,,AH,, -perrin2925,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1",pKa1,7.73,38,C=0.002,E3dg,Uncertain,C54,,,Lysergic acid,['manual_inconsistent'],1,,perrin,,A,, -perrin2926,CNCC/C=C/c1cccnc1,"InChI=1S/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3/b5-2+",pKb,4.05,,No details of temp. or concn,"E, h",Uncertain,C53,,,Metanicotine,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,B,, -perrin2928,CN1CCC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3/t11-,14-/m1/s1",pKaH1,8.87,24,C=0.002,E3dg,Uncertain,C54,,,6-Methyl ergoline,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2929,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",pKaH1,8.07,15,C=0.004 to 0.009,O2,Uncertain,K47,,,Morphine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2929,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",pKa1,9.85,15,C=0.004 to 0.009,O2,Uncertain,K47,,,Morphine,['manual_inconsistent'],1,,perrin,,A,, -perrin2929,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",pKaH1,8.03,20,"C=0.01 to 0.03, as hydrochloride",E3,,P16,,,Morphine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2929,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",pKaH1,8.21,25,κ<1.5,C1,Approximate,O1,,,Morphine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2930,c1cncc(C2=NCCC2)c1,"InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2",pKaH1,5.26,24,pH-dependence of distribution between t-amyl alcohol and water,,Uncertain,B6,,,Myosmine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,24+2, -perrin2932,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,"InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1",pKaH1,6.37,15,C=0.0006 to 0.002,O2,Uncertain,K47,,,Narcotine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, -perrin2932,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,"InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1",pKaH1,4.38,55,Rate of inversion of sucrose,Cat,Uncertain,A73,,,Narcotine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, -perrin2932,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,"InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1",pKaH1,5.86,24,Rate of inversion of sucrose,E3bh,Uncertain,M60,,,Narcotine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, -perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,8.02,25,"C=0.026, as dihydrochloride",E3bh,Approximate,V15,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.12,25,"C=0.026, as dihydrochloride",E3bh,Approximate,V15,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,7.97,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.04,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,8.13,0,C=0.05 to 0.1,E3bg,Approximate,F28,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.55,0,C=0.5 to 1,E3bg,Uncertain,F28,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,7.94,25,C=0.05 to 0.1,E3bg,Approximate,F28,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.41,25,C=0.5 to 1,E3bg,Uncertain,F28,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,7.65,40,C=0.05 to 0.1,E3bg,Approximate,F28,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.22,40,C=0.5 to 1,E3bg,Uncertain,F28,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,8.04,15,C=0.025 to 0.05,O2,Uncertain,K47,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.24,15,C=0.025 to 0.05,O2,Uncertain,K47,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKb,6.05,,No details,"E, h",Uncertain,C53,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, -perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,8,not_stated,C=0.008,E3bg,Uncertain,N29,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,7.66,26,"C=1.33, ""mixed"" constants",E3bh,Uncertain,L60,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,2.87,26,"C=1.33, ""mixed"" constants",E3bh,Uncertain,L60,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,7.84,,"C=1.33, ""mixed"" constants",,,S16,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.04,,"C=1.33, ""mixed"" constants",,,S16,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2935,CN1CCCC1c1ccc[n+]([O-])c1,"InChI=1S/C10H14N2O/c1-11-6-3-5-10(11)9-4-2-7-12(13)8-9/h2,4,7-8,10H,3,5-6H2,1H3",pKaH1,5,24,pH-dependence of distribution between t-amyl alcohol and water,,Uncertain,B6,,,Nicotine oxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+2, -perrin2936,Cn1cccc1-c1cccnc1,"InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3",pKaH1,4.76,24,pH-dependence of distribution between t-amyl alcohol and water,,Uncertain,B6,,,Nicotyrine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,24+2, -perrin2939,O=C(OC1C[C@@H]2CC[C@@H](C1)N2)[C@H](CO)c1ccccc1,"InChI=1S/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2/t12-,13-,15+/m0/s1",pKaH1,10.28,21,"2% solution, as oxalate",E3bg,Uncertain,B86,,,Norhyoscyamine,['manual_inconsistent'],1,,perrin,,AH,21+2, -perrin2940,c1cncc(-c2ccc[nH]2)c1,"InChI=1S/C9H8N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1-7,11H",pKaH1,4.35,24,pH-dependence of distribution between t-amyl alcohol and water,,Uncertain,B6,,,Nornicotyrine,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,24+2, -perrin2942,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,"InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3",pKaH1,6.4,25,C=1.5x10-5,O5,Approximate,B64,,,Papaverine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,25+1, -perrin2942,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,"InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3",pKaH1,6.13,15,C=0.0006 to 0.003,O2,Uncertain,K47,,,Papaverine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2942,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,"InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3",pKb,8,,C=0.0006 to 0.003,,,Z1,,,Papaverine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,B,, -perrin2943,CC(=O)CC1CCCCN1,"InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3",pKaH1,9.45,15,C=0.007 to 0.01,O2,Uncertain,K47,,,Pelletierine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2944,CCCCCN1C[C@@H](C)C[C@@H](O)[C@@H]1[C@@H](C)c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C,"InChI=1S/C32H49NO2/c1-6-7-8-15-33-19-20(2)16-30(35)31(33)22(4)25-11-12-26-27-10-9-23-17-24(34)13-14-32(23,5)29(27)18-28(26)21(25)3/h9,11-12,20,22,24,27,29-31,34-35H,6-8,10,13-19H2,1-5H3/t20-,22-,24-,27-,29-,30+,31-,32-/m0/s1",pKaH1,7.28,,No details,,Uncertain,U2,,,N-Pentylveratramine,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2945,O=c1[nH]ccc2c1cnc1ccccc12,"InChI=1S/C12H8N2O/c15-12-10-7-14-11-4-2-1-3-9(11)8(10)5-6-13-12/h1-7H,(H,13,15)",pKaH1,4.01,18,In acetate buffers,O5,Uncertain,P20,,,Perlolidine,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,18+1, -perrin2945,O=c1[nH]ccc2c1cnc1ccccc12,"InChI=1S/C12H8N2O/c15-12-10-7-14-11-4-2-1-3-9(11)8(10)5-6-13-12/h1-7H,(H,13,15)",pKa1,11.39,18,In glycine buffers,O5,Uncertain,P20,,,Perlolidine,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,A,18+1, -perrin2946,COc1ccc(-[n+]2cc3c(=O)[nH]ccc3c3ccccc32)cc1OC,"InChI=1S/C20H16N2O3/c1-24-18-8-7-13(11-19(18)25-2)22-12-16-14(9-10-21-20(16)23)15-5-3-4-6-17(15)22/h3-12H,1-2H3/p+1",pKaH1,8.54,18,,,,M39,,,Perloline,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,18+3, -perrin2947,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,"InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1",pKaH1,8.08,15,C=0.006 to 0.04,O2,Uncertain,K47,,,Physostigmine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2947,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,"InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1",pKaH2,1.96,15,C=0.006 to 0.04,O2,Uncertain,K47,,,Physostigmine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2949,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,"InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1",pKaH1,6.87,30,I=0.07,E3bg,Approximate,C51,,,Pilocarpine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2949,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,"InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1",pKaH1,7.05,15,C=0.006 to 0.04,O2,Uncertain,K47,,,Pilocarpine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2949,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,"InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1",pKaH2,1.63,15,C=0.006 to 0.04,O2,Uncertain,K47,,,Pilocarpine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2949,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,"InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1",pKaH1,7.4,18,As hydrochloride,E3dg,Uncertain,M60,,,Pilocarpine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2950,O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,"InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+",pKaH1,1.42,55,Rate of inversion of sucrose,Cat,Uncertain,A73,,,Piperine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2950,O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,"InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+",pKaH1,1.98,15,Rate of inversion of sucrose,O2,Uncertain,K47,,,Piperine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2951,OCC1CCN2CCC(O)C12,"InChI=1S/C8H15NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h6-8,10-11H,1-5H2",pKaH1,10.2,24,C=0.02,E3dg,Approximate,A5,,,Platynecine,"['cirpy_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2952,CCCN1C[C@@H](C)C[C@@H](O)[C@@H]1[C@@H](C)c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C,"InChI=1S/C30H45NO2/c1-6-13-31-17-18(2)14-28(33)29(31)20(4)23-9-10-24-25-8-7-21-15-22(32)11-12-30(21,5)27(25)16-26(24)19(23)3/h7,9-10,18,20,22,25,27-29,32-33H,6,8,11-17H2,1-5H3/t18-,20-,22-,25-,27-,28+,29-,30-/m0/s1",pKaH1,7.2,,No details,,Uncertain,U2,,,N-Propylveratramine,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2953,CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3,"InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3",pKb,8.01,not_stated,Chromatography on buffered paper,,Uncertain,D20,,,Protopine,['manual_inconsistent'],1,,perrin,,B,, -perrin2954,CN1C2CCC1[C@H](C(=O)O)[C@@H](O)C2,"InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5?,6?,7-,8-/m0/s1",pKaH1,9.7,25,"C=0.02, as hydrochloride, ""mixed"" constant",E3bg,Approximate,C27,,,Pseudoecgonine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2955,COC(=O)C12CCC(CC(O)C1)N2C,"InChI=1S/C10H17NO3/c1-11-7-3-4-10(11,9(13)14-2)6-8(12)5-7/h7-8,12H,3-6H2,1-2H3",pKaH1,8.15,25,"C=0.02, as hydrochloride",E3bg,Approximate,C27,,,Pseudoecgonine methyl ester,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, -perrin2956,CN1[C@@H]2CC[C@H]1C[C@H](O)C2,"InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-",pKaH1,9.86,25,I=0.0006,E3d,Approximate,G7,,,Pseudotropine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, -perrin2956,CN1[C@@H]2CC[C@H]1C[C@H](O)C2,"InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-",pKaH1,10.26,25,C=0.05,E3d,Approximate,S56,,,Pseudotropine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, -perrin2956,CN1[C@@H]2CC[C@H]1C[C@H](O)C2,"InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-",pKaH1,10.4,15,C=0.03 to 0.04,O2,Uncertain,K47,,,Pseudotropine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, -perrin2957,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1",pKaH1,8.77,15,C=0.006 to 0.01,O2,Uncertain,K47,,,Quinidine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, -perrin2957,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1",pKaH2,4.2,15,C=0.006 to 0.01,O2,Uncertain,K47,,,Quinidine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, -perrin2957,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1",pKaH2,4.12,55,Rate of inversion of sucrose,Cat,Uncertain,A73,,,Quinidine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, -perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKaH1,8.34,20,I=0.002,E3b,Approximate,C30,,,Quinine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKaH2,4.21,20,"I=0.02, ""mixed"" constant",E3b,Uncertain,C30,,,Quinine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKaH1,8.4,30,"I=0.1, ""mixed"" constants",E3bg,Uncertain,I6,,,Quinine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKaH2,4.32,30,"I=0.1, ""mixed"" constants",E3bg,Approximate,I6,,,Quinine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKaH2,4.33,30,"I=0.1, ""mixed"" constant",O5,Approximate,I6,,,Quinine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKaH1,8.23,15,C=0.003 to 0.01,O2,Uncertain,K47,,,Quinine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKaH2,4.5,15,C=0.003 to 0.01,O2,Uncertain,K47,,,Quinine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKaH(unknown),5.29,55,Rate of inversion of sucrose,Cat,Uncertain,A73,,,Quinine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKaH1,8.52,25,"C=0.001, as hydrochloride",E3bg,Approximate,B130,,,Quinine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKaH2,4.13,25,"C=0.001, as hydrochloride",E3bg,Approximate,B130,,,Quinine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKb2,9.4,not_stated,"C=3x10-4, pH-dependence of fluorescence intensity",,Uncertain,E19,,,Quinine,['manual_inconsistent'],1,,perrin,,B,, -perrin2959,C[C@H]1CCN2CC[C@@H](O)[C@@H]12,"InChI=1S/C8H15NO/c1-6-2-4-9-5-3-7(10)8(6)9/h6-8,10H,2-5H2,1H3/t6-,7+,8+/m0/s1",pKaH1,10.88,24.5,C=0.02,E3dg,Approximate,A5,,,Retronecanol,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, -perrin2960,OCC1=CCN2CC[C@@H](O)[C@@H]12,"InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1",pKaH1,8.88,26,C=0.02,E3dg,Approximate,A5,,,Retronecine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2961,CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",pKaH1,7.55,not_stated,As hydrobromide,E3dg,Uncertain,G6,,,Scopolamine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2961,CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",pKaH1,8.15,20,"C=0.01 to 0.03, as hydrobromide",E3,,P16,,,Scopolamine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2961,CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",pKaH1,7.62,21,"2% solution, as hydrobromide",E3bg,Uncertain,B86,,,Scopolamine,['manual_inconsistent'],1,,perrin,,AH,21+2, -perrin2961,CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",pKaH1,7.55,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,Scopolamine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2962,CN1[C@H]2C[C@H]3C[C@H]1[C@H](O3)[C@H]2O,"InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4-,5-,6-,7-,8-/m0/s1",pKaH1,8.2,not_stated,As nitrate,E3dg,Uncertain,G6,,,Scopoline,['manual_inconsistent'],1,,perrin,,AH,, -perrin2963,c1ccc2c3ccn4cc5c(cc4c-3nc2c1)CCCC5,"InChI=1S/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2",pKaH1,10.6,18,As hydrochloride,E3b,Uncertain,P48,,,Sempervirine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2964,C[C@H]1CC[C@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1,"InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1",pKaH1,7.54,15,C=0.0005 to 0.001,O2,Uncertain,K47,,,Solanine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2965,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,"InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1",pKaH1,11.96,15,C=0.003 to 0.01,O2,Uncertain,K47,,,Sparteine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, -perrin2965,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,"InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1",pKaH2,4.8,15,C=0.003 to 0.01,O2,Uncertain,K47,,,Sparteine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, -perrin2966,CCC(C)(CN(C)C)OC(=O)c1ccccc1,"InChI=1S/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3",pKaH1,7.9,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,Stovaine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2967,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,"InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1",pKaH1,8.26,25,C=10-4 to 10-5,E3bg,Approximate,E35,,,Strychnine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2967,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,"InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1",pKaH1,8.2,15,C=0.002 to 0.02,O2,Uncertain,K47,,,Strychnine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2967,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,"InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1",pKaH2,2.5,15,C=0.002 to 0.02,O2,Uncertain,K47,,,Strychnine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2970,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,"InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1",pKaH1,10.55,not_stated,As nitrate,E3b,Uncertain,S21,,,Tetrahydroserpentine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, -perrin2971,COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5,"InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1",pKaH1,8.15,15,C=0.003 to 0.005,O2,Uncertain,K47,,,Thebaine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2972,Cn1cnc2c1c(=O)[nH]c(=O)n2C,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",pKaH1,1.08,55,Rate of inversion of sucrose,Cat,Uncertain,A73,,,Theobromine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2972,Cn1cnc2c1c(=O)[nH]c(=O)n2C,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",pKaH1,<1,25,Rate of inversion of sucrose,O5,Uncertain,T16,,,Theobromine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2972,Cn1cnc2c1c(=O)[nH]c(=O)n2C,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",pKa1,10,25,Rate of inversion of sucrose,O5,Uncertain,T16,,,Theobromine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2972,Cn1cnc2c1c(=O)[nH]c(=O)n2C,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",pKa1,9.9,18,Rate of inversion of sucrose,E3bh,Uncertain,O3,,,Theobromine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,18+0.5, -perrin2973,Cn1c(=O)c2[nH]cnc2n(C)c1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",pKaH1,<1,25,,O5,Uncertain,T16,,,Theophylline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2973,Cn1c(=O)c2[nH]cnc2n(C)c1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",pKa1,8.6,25,,O5,Uncertain,T16,,,Theophylline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2973,Cn1c(=O)c2[nH]cnc2n(C)c1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",pKa1,8.6,18,,E3bh,Uncertain,O3,,,Theophylline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,18+0.5, -perrin2974,CC(C)=CCn1cnc2ncnc(N)c21,"InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-10-8(15)9(11)12-5-13-10/h3,5-6H,4H2,1-2H3,(H2,11,12,13)",pKaH1,6,,"No details -Some pKs of substituted triacanthines in 50% dimethyl formamide are also given",O,Uncertain,L18,,,Triacanthine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2975,CN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?",pKaH1,9.88,15,C=0.005 to 0.01,O2,Uncertain,K47,,,Tropacocaine,['manual_inconsistent'],1,,perrin,,AH,, -perrin2976,CN1[C@@H]2CC[C@H]1C[C@@H](O)C2,"InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+",pKaH1,10.33,25,I=0.0007,E3d,Approximate,G7,,,Tropine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, -perrin2976,CN1[C@@H]2CC[C@H]1C[C@@H](O)C2,"InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+",pKaH1,11.02,25,C=0.05,E3d,Uncertain,S56,,,Tropine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, -perrin2977,Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C,"InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1",pKaH1,7.49,,No details,,Uncertain,U2,,,Veratramine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2978,COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,"InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1",pKaH1,7.45,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,Yohimbine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2978,COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,"InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1",pKaH2,3,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,Yohimbine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.345,25,(c),E1a,Reliable,B25,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.87,25,(c),E1a,Reliable,B25,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.35,20,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,10.006,20,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.34,25,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.87,25,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.332,30,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.74,30,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.327,35,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.615,35,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.324,40,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.494,40,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.322,45,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.378,45,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.426,1,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,10.586,1,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.383,12.5,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,10.225,12.5,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.348,25,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.866,25,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.33,37.5,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.548,37.5,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.332,50,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.256,50,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.4,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.75,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.27,0,C=0.018,E3dh,Approximate,B90,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,10.51,0,C=0.018,E3dh,Approximate,B90,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.29,20,C=0.018,E3dh,Approximate,B90,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.87,20,C=0.018,E3dh,Approximate,B90,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.19,20,C=0.01,E3bg,Uncertain,A12,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,10,20,C=0.01,E3bg,Approximate,A12,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.86,25.15,Corrected from I=0.15(KNO3),E3bg,Approximate,T3,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.24,25,"I=0.11 (mainly NaClO4), concentration constant, -logf+/- taken=0.10, C=0.05",O4,Approximate,H67,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.73,25,"As above, but in D2O, taking pK of thymol blue in D2O=2.05",O4,Approximate,H67,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,,D2O -perrin2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKaH1,3.3,25,"LL=DD configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.14,25,"LL=DD configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKaH1,3.12,25,"LD configuration -The same values are reported at 25 deg. C and I=0.15(KNO3): see ref. L42",E3bg,Approximate,E22,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,25 (assumed), -perrin2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.3,25,"LD configuration -The same values are reported at 25 deg. C and I=0.15(KNO3): see ref. L42",E3bg,Approximate,E22,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,25 (assumed), -perrin2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKaH1,3.17,,No details,,,S47,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.42,,No details,,,S47,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKaH1,3.221,20,"C=0.06, I=0.1(NaCl), “mixed” constants",E3bh,Approximate,T9,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.337,20,"C=0.06, I=0.1(NaCl), “mixed” constants",E3bh,Approximate,T9,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.55,25,C=0.02,E3bg,Approximate,P19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1",pKaH1,3.39,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1",pKa1,8.03,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1",pKaH1,3.37,25,LLD configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), -perrin2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1",pKa1,8.05,25,LLD configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), -perrin2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1",pKaH1,3.31,25,LDL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), -perrin2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1",pKa1,8.13,25,LDL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), -perrin2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1",pKaH1,3.37,25,DLL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), -perrin2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1",pKa1,8.06,25,DLL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), -perrin2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1",pKaH1,3.39,25,DDD configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), -perrin2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1",pKa1,8.06,25,DDD configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), -perrin2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1",pKaH1,3.42,25,"LLLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1",pKa1,7.94,25,"LLLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1",pKaH1,3.24,25,LLDL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), -perrin2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1",pKa1,7.93,25,LLDL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), -perrin2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1",pKaH1,3.22,25,LDLL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), -perrin2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1",pKa1,7.99,25,LDLL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), -perrin2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1",pKaH1,3.42,25,DLLL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), -perrin2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1",pKa1,7.99,25,DLLL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), -perrin2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1",pKaH2,3.15,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1",pKaH1,7.65,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1",pKa1,10.3,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1",pKaH2,3.29,25,LLD configuration,E3bg,Approximate,E22,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), -perrin2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1",pKaH1,7.84,25,LLD configuration,E3bg,Approximate,E22,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), -perrin2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1",pKa1,10.49,25,LLD configuration,E3bg,Approximate,E22,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), -perrin2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1",pKaH1,8.23,25,"I=2 (KBr), ""mixed"" constant",E3bg,Uncertain,G60,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1",pKa1,10.81,25,"I=2 (KBr), ""mixed"" constant",E3bg,Uncertain,G60,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1",pKaH1,7.98,35,"I=2 (KBr), ""mixed"" constant",E3bg,Uncertain,G60,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1",pKa1,10.5,35,"I=2 (KBr), ""mixed"" constant",E3bg,Uncertain,G60,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2987,CCN[C@@H](C)C(=O)O,"InChI=1S/C5H11NO2/c1-3-6-4(2)5(7)8/h4,6H,3H2,1-2H3,(H,7,8)/t4-/m0/s1",pKaH1,2.22,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"alanine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2987,CCN[C@@H](C)C(=O)O,"InChI=1S/C5H11NO2/c1-3-6-4(2)5(7)8/h4,6H,3H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,10.22,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"alanine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.1364,5,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.14,10,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.1424,15,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.146,20,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.1532,25,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.1613,30,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.1706,35,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.1792,40,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.191,45,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.203,50,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.17,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,8.23,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.97,0,C=0.018,E3dh,Approximate,B90,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,9.01,0,C=0.018,E3dh,Approximate,B90,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.01,20,C=0.018,E3dh,Approximate,B90,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,8.4,20,C=0.018,E3dh,Approximate,B90,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.15,,No details,,,S47,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,8.25,,No details,,,S47,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.34,25,"I=0.1(NaCl), ""mixed"" constant",E3bg,Approximate,B63,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,8.19,25,"I=0.1(NaCl), ""mixed"" constant",E3bg,Approximate,B63,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,8.21,25,C=0.02,E3bg,Approximate,P19,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin2989,C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O,"InChI=1S/C8H15N3O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3,9H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1",pKaH1,3.38,25,"LL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, glycylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2989,C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O,"InChI=1S/C8H15N3O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3,9H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1",pKa1,8.1,25,"LL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, glycylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2989,C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O,"InChI=1S/C8H15N3O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3,9H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1",pKaH1,3.3,25,LD configuration,E3bg,Approximate,E22,,,"alanine, glycylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), -perrin2989,C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O,"InChI=1S/C8H15N3O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3,9H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1",pKa1,8.17,25,LD configuration,E3bg,Approximate,E22,,,"alanine, glycylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), -perrin2990,C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O,"InChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1",pKaH2,3.22,25,"LL configuration, C I=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2990,C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O,"InChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1",pKaH1,7.62,25,"LL configuration, C I=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2990,C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O,"InChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1",pKa1,10.7,25,"LL configuration, C I=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2992,CN[C@@H](C)C(=O)O,"InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1",pKaH1,2.22,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"alanine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin2992,CN[C@@H](C)C(=O)O,"InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1",pKa1,10.19,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"alanine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin2993,CCCN[C@@H](C)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4-7-5(2)6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1",pKaH1,2.21,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"alanine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2993,CCCN[C@@H](C)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4-7-5(2)6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,10.19,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"alanine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2994,N[C@@H](Cc1ccccn1)C(=O)O,"InChI=1S/C8H10N2O2/c9-7(8(11)12)5-6-3-1-2-4-10-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1",pKaH2,1.37,23,"C=0.013 to 0.04, ""mixed"" constants",E3bg,Uncertain,N26,,,"alanine, β-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2994,N[C@@H](Cc1ccccn1)C(=O)O,"InChI=1S/C8H10N2O2/c9-7(8(11)12)5-6-3-1-2-4-10-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1",pKaH1,4.02,23,"C=0.013 to 0.04, ""mixed"" constants",E3bg,Uncertain,N26,,,"alanine, β-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2994,N[C@@H](Cc1ccccn1)C(=O)O,"InChI=1S/C8H10N2O2/c9-7(8(11)12)5-6-3-1-2-4-10-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1",pKa1,9.22,23,"C=0.013 to 0.04, ""mixed"" constants",E3bg,Uncertain,N26,,,"alanine, β-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2995,N[C@@H](Cc1cccnc1)C(=O)O,"InChI=1S/C8H10N2O2/c9-7(8(11)12)4-6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)/t7-/m0/s1",pKaH2,1.77,23,"C=0.03 to 0.01, ""mixed"" constant",E3bg,Uncertain,N26,,,"alanine, β-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2995,N[C@@H](Cc1cccnc1)C(=O)O,"InChI=1S/C8H10N2O2/c9-7(8(11)12)4-6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)/t7-/m0/s1",pKaH1,4.64,23,"C=0.03 to 0.01, ""mixed"" constant",E3bg,Uncertain,N26,,,"alanine, β-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2995,N[C@@H](Cc1cccnc1)C(=O)O,"InChI=1S/C8H10N2O2/c9-7(8(11)12)4-6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)/t7-/m0/s1",pKa1,9.1,23,"C=0.03 to 0.01, ""mixed"" constant",E3bg,Uncertain,N26,,,"alanine, β-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin2996,N[C@@H](Cc1ccncc1)C(=O)O,"InChI=1S/C8H10N2O2/c9-7(8(11)12)5-6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1",pKaH1,4.85,23,Insufficient details,E3bg,Uncertain,N26,,,"alanine, β-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin2997,CCOC(=O)[C@H](C)N,"InChI=1S/C5H11NO2/c1-3-8-5(7)4(2)6/h4H,3,6H2,1-2H3/t4-/m0/s1",pKaH1,7.74,25,"C=0.024, as hydrochloride",E3bh,Approximate,E5,,,α-Alanine ethyl ester,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2997,CCOC(=O)[C@H](C)N,"InChI=1S/C5H11NO2/c1-3-8-5(7)4(2)6/h4H,3,6H2,1-2H3/t4-/m0/s1",pKaH1,7.8,,"C=0.024, as hydrochloride",,,C43,,,α-Alanine ethyl ester,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKaH1,2.178,1,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKa1,9.774,1,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKaH1,2.138,12.5,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKa1,9.432,12.5,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKaH1,2.108,25,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKa1,9.096,25,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKaH1,2.09,37.5,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKa1,8.796,37.5,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKaH1,2.086,50,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKa1,8.52,50,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKaH1,2.11,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKa1,9.01,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin2999,CO[C@@H](C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4-/m0/s1",pKaH1,1.92,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,,,"allothreonine, O-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin2999,CO[C@@H](C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4-/m0/s1",pKa1,8.9,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,,,"allothreonine, O-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3000,NCC(=O)CC(=O)O,"InChI=1S/C4H7NO3/c5-2-3(6)1-4(7)8/h1-2,5H2,(H,7,8)",pKaH1,2.9,24,"As hydrochloride, ""mixed"" constants",E3bg,Uncertain,N15,,,γ-Aminoacetoacetic acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3000,NCC(=O)CC(=O)O,"InChI=1S/C4H7NO3/c5-2-3(6)1-4(7)8/h1-2,5H2,(H,7,8)",pKa1,8.3,24,"As hydrochloride, ""mixed"" constants",E3bg,Uncertain,N15,,,γ-Aminoacetoacetic acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3001,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.087,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,," Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3001,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.804,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,," Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3001,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.108,25,"I=0.1 (KCl), concentration constants",E,,L63,," Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3001,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.946,25,"I=0.1 (KCl), concentration constants",E,,L63,," Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3001,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.05,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4",Approximate,K23,," Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3001,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.95,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4",Approximate,K23,," Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3001,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.14,not_stated,"C=0.02, I=0.003 to 2(NaCl)",O5,Uncertain,L53,," Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3001,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.8,not_stated,"C=0.02, I=0.003 to 2(NaCl)",O5,Uncertain,L53,," Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3002,CN(C)c1ccccc1C(=O)O,"InChI=1S/C9H11NO2/c1-10(2)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)",pKaH1,1.4,25,C=0.04,E3bh,Uncertain,E8,,,"2-Aminobenzoic acid, N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3002,CN(C)c1ccccc1C(=O)O,"InChI=1S/C9H11NO2/c1-10(2)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)",pKa1,8.49,25,C=0.04,E3bh,Approximate,E8,,,"2-Aminobenzoic acid, N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,25 (assumed), -perrin3003,Nc1c(O)cccc1C(=O)O,"InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",pKa1,5.192,20,C=0.001,E3bg,Approximate,P22,,,"2-Aminobenzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3003,Nc1c(O)cccc1C(=O)O,"InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",pKa2,10.118,20,C=0.001,E3bg,Approximate,P22,,,"2-Aminobenzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3003,Nc1c(O)cccc1C(=O)O,"InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",pKaH1,~2.5,20,C=0.001,E3bg,Uncertain,S49,,,"2-Aminobenzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3003,Nc1c(O)cccc1C(=O)O,"InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",pKa1,5.19,20,C=0.001,E3bg,Approximate,S49,,,"2-Aminobenzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3003,Nc1c(O)cccc1C(=O)O,"InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",pKa2,10.1,20,C=0.001,E3bg,Approximate,S49,,,"2-Aminobenzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3004,CNc1ccccc1C(=O)O,"InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)",pKaH1,1.97,25,,Cat,Uncertain,C57,,,"2-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3004,CNc1ccccc1C(=O)O,"InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)",pKa1,5.34,25,,C1,Uncertain,C57,,,"2-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3005,NNC(=O)c1ccccc1N,"InChI=1S/C7H9N3O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,8-9H2,(H,10,11)",pKaH2,1.85,25,Insufficient detail,E3b,Uncertain,C4,,,2-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3005,NNC(=O)c1ccccc1N,"InChI=1S/C7H9N3O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,8-9H2,(H,10,11)",pKaH1,3.47,25,Insufficient detail,E3b,Uncertain,C4,,,2-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3005,NNC(=O)c1ccccc1N,"InChI=1S/C7H9N3O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,8-9H2,(H,10,11)",pKa1,12.8,25,Insufficient detail,E3b,Uncertain,C4,,,2-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3006,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.94,25,m=0.03,E3bh,Approximate,C40,," Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3006,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.72,25,m=0.03,E3bh,Approximate,C40,," Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3006,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,3.08,25,"C=8x10-4, I=0.016",O5,Approximate,B145,," Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3006,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.77,25,"C=8x10-4, I=0.016",O5,Approximate,B145,," Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3006,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,3.07,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4",Approximate,K23,," Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3006,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.73,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4",Approximate,K23,," Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3006,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,3.124,25,"C=0.02, I=0.003 to 2(NaCl)",E,,L63,," Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3006,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.744,25,"C=0.02, I=0.003 to 2(NaCl)",E,,L63,," Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3006,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,3.168,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,," Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3006,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.631,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,," Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3007,CN(C)c1cccc(C(=O)O)c1,"InChI=1S/C9H11NO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)",pKaH1,3.29,25,,Cat,Uncertain,C57,,,"3-Aminobenzoic acid, N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3007,CN(C)c1cccc(C(=O)O)c1,"InChI=1S/C9H11NO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)",pKa1,5.1,25,,C1,Uncertain,C57,,,"3-Aminobenzoic acid, N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3008,CNc1cccc(C(=O)O)c1,"InChI=1S/C8H9NO2/c1-9-7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)",pKaH1,3.08,25,,Cat,Uncertain,C57,,,"3-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3008,CNc1cccc(C(=O)O)c1,"InChI=1S/C8H9NO2/c1-9-7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)",pKa1,5.1,25,,C1,Uncertain,C57,,,"3-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3009,NNC(=O)c1cccc(N)c1,"InChI=1S/C7H9N3O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)",pKaH2,2.57,25,Insufficient detail,E3b,Uncertain,C4,,,3-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3009,NNC(=O)c1cccc(N)c1,"InChI=1S/C7H9N3O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)",pKaH1,3.75,25,Insufficient detail,E3b,Uncertain,C4,,,3-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3009,NNC(=O)c1cccc(N)c1,"InChI=1S/C7H9N3O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)",pKa1,12.45,25,Insufficient detail,E3b,Uncertain,C4,,,3-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.501,25,"I=0.005 to 0.03 (K1), 0.01 to 0.06 (K2)",E1cg,Reliable,D31,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.874,25,"I=0.005 to 0.03 (K1), 0.01 to 0.06 (K2)",E1cg,Reliable,D31,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.45,25,C=8x10-5,O1,Approximate,R23,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.85,25,C=8x10-5,O1,Approximate,R23,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.504,26,C=7x10-5,O6,Approximate,K40,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,26+1, -perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.6,20,C=0.025,E3bg,Approximate,A36,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.88,20,C=0.025,E3bg,Approximate,A36,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.537,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.699,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.413,25,"I=0.1 (KCl), concentration constants",E,,L63,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.853,25,"I=0.1 (KCl), concentration constants",E,,L63,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.38,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4",Approximate,K23,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.89,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4",Approximate,K23,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.74,70,"I=0.1, ""mixed"" constant",E1cg,Approximate,W34,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.72,85,"I=0.1, ""mixed"" constant",E1cg,Approximate,W34,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3011,CN(C)c1ccc(C(=O)O)cc1,"InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)",pKaH1,2.51,25,,Cat.,Uncertain,J13,,,"4-Aminobenzoic acid, N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3011,CN(C)c1ccc(C(=O)O)cc1,"InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)",pKa1,5.03,25,,C1,Uncertain,J13,,,"4-Aminobenzoic acid, N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3012,CNc1ccc(C(=O)O)cc1,"InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)",pKaH1,2.22,25,,Cat.,Uncertain,J13,,,"4-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3012,CNc1ccc(C(=O)O)cc1,"InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)",pKa1,5.04,25,,C1,Uncertain,J13,,,"4-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3013,NNC(=O)c1ccc(N)cc1,"InChI=1S/C7H9N3O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)",pKaH1,2.05,25,Insufficient detail,E3b,Uncertain,C4,,,4-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3013,NNC(=O)c1ccc(N)cc1,"InChI=1S/C7H9N3O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)",pKa1,3.56,25,Insufficient detail,E3b,Uncertain,C4,,,4-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3014,NCCCCP(=O)(O)O,"InChI=1S/C4H12NO3P/c5-3-1-2-4-9(6,7)8/h1-5H2,(H2,6,7,8)",pKaH1,2.55,,"C=0.1, “mixed” constants",E3bg,Uncertain,"C22, R37",,,4-Aminobutylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3014,NCCCCP(=O)(O)O,"InChI=1S/C4H12NO3P/c5-3-1-2-4-9(6,7)8/h1-5H2,(H2,6,7,8)",pKa1,7.55,,"C=0.1, “mixed” constants",E3bg,Uncertain,"C22, R37",,,4-Aminobutylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3014,NCCCCP(=O)(O)O,"InChI=1S/C4H12NO3P/c5-3-1-2-4-9(6,7)8/h1-5H2,(H2,6,7,8)",pKa2,10.9,,"C=0.1, “mixed” constants",E3bg,Uncertain,"C22, R37",,,4-Aminobutylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3015,NCCCCS(=O)(=O)O,"InChI=1S/C4H11NO3S/c5-3-1-2-4-9(6,7)8/h1-5H2,(H,6,7,8)",pKaH1,10.65,not_stated,I approx. 0.05,E3bg,Uncertain,R36,,,4-Aminobutylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.334,1,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,10.53,1,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.31,12.5,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,10.18,12.5,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.286,25,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.83,25,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.288,37.5,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.518,37.5,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.297,50,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.234,50,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.55,25,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",,,C61,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.6,25,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",,,C61,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.27,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.68,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3020,NC(CC(F)(F)F)C(=O)O,"InChI=1S/C4H6F3NO2/c5-4(6,7)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)",pKaH1,1.6,25,I=0.05,E1cg,Uncertain,W5,,,"2-Aminobutyric acid, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3020,NC(CC(F)(F)F)C(=O)O,"InChI=1S/C4H6F3NO2/c5-4(6,7)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)",pKa1,8.171,25,I=0.05,E1cg,Reliable,W5,,,"2-Aminobutyric acid, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), -perrin3021,CCOC(=O)C(N)CC,"InChI=1S/C6H13NO2/c1-3-5(7)6(8)9-4-2/h5H,3-4,7H2,1-2H3",pKaH1,7.48 to 7.70,25,"C=0.018 to 0.076, as hydrochloride",E3bh,Uncertain,E5,,,2-Amino-n-butyric acid ethyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3022,NC(CC(=O)O)C(F)(F)F,"InChI=1S/C4H6F3NO2/c5-4(6,7)2(8)1-3(9)10/h2H,1,8H2,(H,9,10)",pKaH1,2.76,25,I=0.05,E1cg,Approximate,W5,,,"3-Aminobutyric acid, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3022,NC(CC(=O)O)C(F)(F)F,"InChI=1S/C4H6F3NO2/c5-4(6,7)2(8)1-3(9)10/h2H,1,8H2,(H,9,10)",pKa1,5.831,25,I=0.05,E1cg,Approximate,W5,,,"3-Aminobutyric acid, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,4.0571,10,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,11.026,10,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,4.0459,15,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.8634,15,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,4.038,20,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.7057,20,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,4.0312,25,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.5557,25,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,4.0266,30,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.4091,30,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,4.0251,35,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.2694,35,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,4.0272,40,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.1336,40,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,4.0293,45,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.0025,45,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3024,CCOC(=O)CCCN,"InChI=1S/C6H13NO2/c1-2-9-6(8)4-3-5-7/h2-5,7H2,1H3",pKaH1,9.71,25,,E3ah,Approximate,N19,,,4-Amino-n-butyric acid ethyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3025,NCCOP(=O)(O)OCC(N)C(=O)O,"InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)",pKaH1,~2,20,,E3bg,Uncertain,B39,,,2-Amino-2-carboxyethyl 2-aminoethyl hydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3025,NCCOP(=O)(O)OCC(N)C(=O)O,"InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)",pKa1,8.8,20,,E3bg,Uncertain,B39,,,2-Amino-2-carboxyethyl 2-aminoethyl hydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3025,NCCOP(=O)(O)OCC(N)C(=O)O,"InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)",pKa2,10,20,,E3bg,Uncertain,B39,,,2-Amino-2-carboxyethyl 2-aminoethyl hydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3026,NCCCCCCCCCCP(=O)(O)O,"InChI=1S/C10H24NO3P/c11-9-7-5-3-1-2-4-6-8-10-15(12,13)14/h1-11H2,(H2,12,13,14)",pKaH1,~2.6,,C=0.1,E3bg,Uncertain,"C22, R37",,,10-Aminodecylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3026,NCCCCCCCCCCP(=O)(O)O,"InChI=1S/C10H24NO3P/c11-9-7-5-3-1-2-4-6-8-10-15(12,13)14/h1-11H2,(H2,12,13,14)",pKa1,8,,C=0.1,E3bg,Uncertain,"C22, R37",,,10-Aminodecylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3026,NCCCCCCCCCCP(=O)(O)O,"InChI=1S/C10H24NO3P/c11-9-7-5-3-1-2-4-6-8-10-15(12,13)14/h1-11H2,(H2,12,13,14)",pKa2,11.25,,C=0.1,E3bg,Uncertain,"C22, R37",,,10-Aminodecylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3027,NCCCCCCCCCCS(=O)(=O)O,"InChI=1S/C10H23NO3S/c11-9-7-5-3-1-2-4-6-8-10-15(12,13)14/h1-11H2,(H,12,13,14)",pKaH1,11.35,not_stated,I approx. 0.001,E3bg,Uncertain,R36,,,10-Aminodecylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3028,CCC(N)CCCCCCCCC(=O)O,"InChI=1S/C12H25NO2/c1-2-11(13)9-7-5-3-4-6-8-10-12(14)15/h11H,2-10,13H2,1H3,(H,14,15)",pKaH1,4.648,25,"C=0.005 to 0.006, I=0.005 to 0.2","E3ah, D3, R4",Reliable,N19,,,10-Amino-n-dodecanoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3029,NCC(O)S(=O)(=O)O,"InChI=1S/C2H7NO4S/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H,5,6,7)",pKaH1,9.175,25,I=0.014,E3bg,Approximate,D6,,,2-Aminoethanol 1-sulphonic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,9.452,10,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,9.3161,15,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,9.1855,20,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,9.0614,25,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,8.9402,30,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,8.8236,35,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,8.7121,40,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,8.6042,45,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,8.4993,50,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKaH1,-0.33,25,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Uncertain,K27,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,8.95,25,I=0.014,E3bg,Approximate,D6,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKaH1,1.5,20,C=0.01,E3bg,Uncertain,A12,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,9.11,20,C=0.01,E3bg,Approximate,A12,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKaH1,1.5,25,"C=0.1, ""mixed"" constants",E3bh,Very uncertain,A65,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,8.74,25,"C=0.1, ""mixed"" constants",E3bh,Uncertain,A65,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,9.924,0,"C=0.1, ""mixed"" constants",,,D8,Thermodynamic quantities are derived from the results," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,9.182,25,"C=0.1, ""mixed"" constants",,,D8,Thermodynamic quantities are derived from the results," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKaH1,4.42,1,(m) I=0.02 to 0.05,E1a,Reliable,S57,, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,11.666,1,(m) I=0.02 to 0.05,E1a,Reliable,S57,, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKaH1,4.387,12.5,(m) I=0.02 to 0.05,E1a,Reliable,S57,, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,11.244,12.5,(m) I=0.02 to 0.05,E1a,Reliable,S57,, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKaH1,4.373,25,(m) I=0.02 to 0.05,E1a,Reliable,S57,, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,10.804,25,(m) I=0.02 to 0.05,E1a,Reliable,S57,, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKaH1,4.384,37.5,(m) I=0.02 to 0.05,E1a,Reliable,S57,, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,10.406,37.5,(m) I=0.02 to 0.05,E1a,Reliable,S57,, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKaH1,4.41,50,(m) I=0.02 to 0.05,E1a,Reliable,S57,, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,10.036,50,(m) I=0.02 to 0.05,E1a,Reliable,S57,, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKaH1,4.37,25.1,C=0.04,E3bh,Approximate,E5,Thermodynamic quantities are derived from the results, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,10.81,25.1,C=0.04,E3bh,Approximate,E5,Thermodynamic quantities are derived from the results, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3033,CCOC(=O)CCCCCN,"InChI=1S/C8H17NO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7,9H2,1H3",pKaH1,10.3,25.1,"C=0.04, as hydrochloride",E3bh,Approximate,E5,,,6-Aminohexanoic acid ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3034,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,"InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)",pKaH1,3.54,20,"I=0.25(KCl), “mixed” constants",E3bg,Approximate,Z5,,,"1-Amino-8-hydroxynaphthalene-3,6-disulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3034,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,"InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)",pKa1,8.55,20,"I=0.25(KCl), “mixed” constants",E3bg,Approximate,Z5,,,"1-Amino-8-hydroxynaphthalene-3,6-disulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3035,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKaH1,2.419,1,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3035,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,10.96,1,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3035,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKaH1,2.38,12.5,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3035,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,10.58,12.5,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3035,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKaH1,2.357,25,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3035,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,10.205,25,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3035,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKaH1,2.351,37.5,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3035,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,9.872,37.5,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3035,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKaH1,2.356,50,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3035,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,9.561,50,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3037,NCP(=O)(O)O,"InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)",pKaH1,2.35,,"C=0.1, ""mixed"" constants",E3bg,Uncertain,R37,,,Aminomethylphosphonicacid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3037,NCP(=O)(O)O,"InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)",pKa1,5.9,,"C=0.1, ""mixed"" constants",E3bg,Uncertain,R37,,,Aminomethylphosphonicacid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3037,NCP(=O)(O)O,"InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)",pKa2,10.8,,"C=0.1, ""mixed"" constants",E3bg,Uncertain,R37,,,Aminomethylphosphonicacid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3038,NCS(=O)(=O)O,"InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5)",pKaH1,5.75,not_stated,I approx. 0.05,E3bg,Uncertain,R36,,,Aminomethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3039,Nc1c(S(=O)(=O)O)ccc2ccccc12,"InChI=1S/C10H9NO3S/c11-10-8-4-2-1-3-7(8)5-6-9(10)15(12,13)14/h1-6H,11H2,(H,12,13,14)",pKaH1,1.71,25,Concn. and ionic strength not stated,E3bg,Uncertain,B141,,,1-Aminonaphthalene-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3040,Nc1cc(S(=O)(=O)O)cc2ccccc12,"InChI=1S/C10H9NO3S/c11-10-6-8(15(12,13)14)5-7-3-1-2-4-9(7)10/h1-6H,11H2,(H,12,13,14)",pKaH1,3.2,25,,E3bg,Uncertain,B141,," Using equilibrated, saturated, solutions",1-Aminonaphthalene-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3041,Nc1ccc(S(=O)(=O)O)c2ccccc12,"InChI=1S/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)",pKaH1,2.81,25,,E3bg,Uncertain,B141,," Using equilibrated, saturated, solutions",1-Aminonaphthalene-4-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3042,Nc1cccc2c(S(=O)(=O)O)cccc12,"InChI=1S/C10H9NO3S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6H,11H2,(H,12,13,14)",pKaH1,3.69,25,,E3bg,Uncertain,B141,," Using equilibrated, saturated, solutions",1-Aminonaphthalene-5-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3043,Nc1cccc2cc(S(=O)(=O)O)ccc12,"InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)",pKaH1,3.8,25,,E3bg,Uncertain,B141,," Using equilibrated, saturated, solutions",1-Aminonaphthalene-6-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3044,Nc1cccc2ccc(S(=O)(=O)O)cc12,"InChI=1S/C10H9NO3S/c11-10-3-1-2-7-4-5-8(6-9(7)10)15(12,13)14/h1-6H,11H2,(H,12,13,14)",pKaH1,3.66,25,Concn. and ionic strength,E3bg,Uncertain,B141,,,1-Aminonaphthalene-7-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3045,Nc1cccc2cccc(S(=O)(=O)O)c12,"InChI=1S/C10H9NO3S/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14/h1-6H,11H2,(H,12,13,14)",pKaH1,5.03,25,"Using equilibrated, saturated, solutions",E3bg,Uncertain,B141,,,1-Aminonaphthalene-8-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3046,Nc1ccc2ccccc2c1S(=O)(=O)O,"InChI=1S/C10H9NO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6H,11H2,(H,12,13,14)",pKaH1,2.35,25,Concn. and ionic strength,E3bg,Uncertain,B141,,,2-Aminonaphthalene-1-sulphonicacid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3047,Nc1cc(S(=O)(=O)O)c2ccccc2c1,"InChI=1S/C10H9NO3S/c11-8-5-7-3-1-2-4-9(7)10(6-8)15(12,13)14/h1-6H,11H2,(H,12,13,14)",pKaH1,3.7,25,Concn. and ionic strength,E3bg,Uncertain,B141,,,2-Aminonaphthalene-4-sulphonicacid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3048,Nc1ccc2c(S(=O)(=O)O)cccc2c1,"InChI=1S/C10H9NO3S/c11-8-4-5-9-7(6-8)2-1-3-10(9)15(12,13)14/h1-6H,11H2,(H,12,13,14)",pKaH1,3.96,25,"Using equilibrated, saturated, solutions",E3bg,Uncertain,B141,,,2-Aminonaphthalene-5-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3049,Nc1ccc2cc(S(=O)(=O)O)ccc2c1,"InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)",pKaH1,3.74,25,"Using equilibrated, saturated, solutions",E3bg,Uncertain,B141,,,2-Aminonaphthalene-6-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3049,Nc1ccc2cc(S(=O)(=O)O)ccc2c1,"InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)",pKaH1,3.79,20,"I=0.25 (KCl), ""mixed"" constants",E3bg,Approximate,Z5,,,2-Aminonaphthalene-6-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3049,Nc1ccc2cc(S(=O)(=O)O)ccc2c1,"InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)",pKa1,8.94,20,"I=0.25 (KCl), ""mixed"" constants",E3bg,Approximate,Z5,,,2-Aminonaphthalene-6-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3050,Nc1ccc2ccc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H9NO3S/c11-9-3-1-7-2-4-10(15(12,13)14)6-8(7)5-9/h1-6H,11H2,(H,12,13,14)",pKaH1,3.95,25,"Using equilibrated, saturated, solutions",E3bg,Uncertain,B141,,,2-Aminonaphthalene-7-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3051,Nc1ccc2cccc(S(=O)(=O)O)c2c1,"InChI=1S/C10H9NO3S/c11-8-5-4-7-2-1-3-10(9(7)6-8)15(12,13)14/h1-6H,11H2,(H,12,13,14)",pKaH1,3.89,25,"Using equilibrated, saturated, solutions",E3bg,Uncertain,B141,,,2-Aminonaphthalene-8-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3052,Nc1cc(C(=O)O)c2ccccc2c1,"InChI=1S/C11H9NO2/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6H,12H2,(H,13,14)",pKaH1,2.61,25,"C=3x10-4, I=0.016",O5,Approximate,B145,,,3-Amino-1-naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3052,Nc1cc(C(=O)O)c2ccccc2c1,"InChI=1S/C11H9NO2/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6H,12H2,(H,13,14)",pKa1,4.39,25,"C=3x10-4, I=0.016",O5,Approximate,B145,,,3-Amino-1-naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3053,Nc1cc(C(=O)O)cc2ccccc12,"InChI=1S/C11H9NO2/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-6H,12H2,(H,13,14)",pKaH1,2.89,25,"C=9x10-5, I=0.016",O5,Approximate,B145,,,4-Amino-2-naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3053,Nc1cc(C(=O)O)cc2ccccc12,"InChI=1S/C11H9NO2/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-6H,12H2,(H,13,14)",pKa1,4.46,25,"C=9x10-5, I=0.016",O5,Approximate,B145,,,4-Amino-2-naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3054,CCOC(=O)CCC(=O)C(N)C(=O)OCC,"InChI=1S/C10H17NO5/c1-3-15-8(13)6-5-7(12)9(11)10(14)16-4-2/h9H,3-6,11H2,1-2H3",pKaH1,5.82,22,Insufficient details,E,Uncertain,L9,, The pKs of alpha-benzylhydrogen- and alpha-(substituted) acetamido- derivatives are also given,α-Amino-β-oxoadipic acid diethyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3054,CCOC(=O)CCC(=O)C(N)C(=O)OCC,"InChI=1S/C10H17NO5/c1-3-15-8(13)6-5-7(12)9(11)10(14)16-4-2/h9H,3-6,11H2,1-2H3",pKa1,10.4,22,Insufficient details,E,Uncertain,L9,, The pKs of alpha-benzylhydrogen- and alpha-(substituted) acetamido- derivatives are also given,α-Amino-β-oxoadipic acid diethyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3054,CCOC(=O)CCC(=O)C(N)C(=O)OCC,"InChI=1S/C10H17NO5/c1-3-15-8(13)6-5-7(12)9(11)10(14)16-4-2/h9H,3-6,11H2,1-2H3",pKaH1,5.82,22,Insufficient details,O,Uncertain,L9,, The pKs of alpha-benzylhydrogen- and alpha-(substituted) acetamido- derivatives are also given,α-Amino-β-oxoadipic acid diethyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22 (assumed), -perrin3055,CC(N)CCC(=O)O,"InChI=1S/C5H11NO2/c1-4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",pKaH1,3.97,25,C=0.04,E3bh,Approximate,S12,,,4-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3055,CC(N)CCC(=O)O,"InChI=1S/C5H11NO2/c1-4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",pKa1,10.46,25,C=0.04,E3bh,Approximate,S12,,,4-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3056,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKaH1,4.27,25,"(c) C=0.005 to 0.008, I=0.008 to C=0.5","E3ah, D3, R4",Reliable,N19,,,5-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3056,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKa1,10.766,25,"(c) C=0.005 to 0.008, I=0.008 to C=0.5","E3ah, D3, R4",Reliable,N19,,,5-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3056,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKaH1,4.15,25,C=0.04,E3bh,Approximate,S12,,,5-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3056,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKa1,10.75,25,C=0.04,E3bh,Approximate,S12,,,5-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3056,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKaH1,4.02,25,C=0.04,,,D8,,,5-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3056,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKa1,10.4,25,C=0.04,,,D8,,,5-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3057,CCOC(=O)CCCCN,"InChI=1S/C7H15NO2/c1-2-10-7(9)5-3-4-6-8/h2-6,8H2,1H3",pKaH1,10.151,25,,E3ah,Approximate,N19,,,5-Aminopentanoic acid ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3058,NCCCCCOP(=O)(O)O,"InChI=1S/C5H14NO4P/c6-4-2-1-3-5-10-11(7,8)9/h1-6H2,(H2,7,8,9)",pKaH1,2.6,,C=0.1,E3bg,Uncertain,"C22, R37",,,5-Aminopentylphosphoricacid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3058,NCCCCCOP(=O)(O)O,"InChI=1S/C5H14NO4P/c6-4-2-1-3-5-10-11(7,8)9/h1-6H2,(H2,7,8,9)",pKa1,7.6,,C=0.1,E3bg,Uncertain,"C22, R37",,,5-Aminopentylphosphoricacid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3058,NCCCCCOP(=O)(O)O,"InChI=1S/C5H14NO4P/c6-4-2-1-3-5-10-11(7,8)9/h1-6H2,(H2,7,8,9)",pKa2,11,,C=0.1,E3bg,Uncertain,"C22, R37",,,5-Aminopentylphosphoricacid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3059,NCCCCCS(=O)(=O)O,"InChI=1S/C5H13NO3S/c6-4-2-1-3-5-10(7,8)9/h1-6H2,(H,7,8,9)",pKaH1,10.95,not_stated,I approx. 0.05,E3bg,Uncertain,R36,,,5-Aminopentylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3060,Nc1ccc(CC(=O)O)cc1,"InChI=1S/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)",pKaH1,3.6,20,C=0.025,E3bg,Approximate,A36,,,4-Aminophenylacetic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3060,Nc1ccc(CC(=O)O)cc1,"InChI=1S/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)",pKa1,5.26,20,C=0.025,E3bg,Approximate,A36,,,4-Aminophenylacetic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3061,Nc1ccccc1[As](=O)(O)O,"InChI=1S/C6H8AsNO3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",pKaH1,~2,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,2-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3061,Nc1ccccc1[As](=O)(O)O,"InChI=1S/C6H8AsNO3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",pKa1,3.77,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,2-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3061,Nc1ccccc1[As](=O)(O)O,"InChI=1S/C6H8AsNO3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",pKa2,8.66,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,2-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3062,Nc1cccc([As](=O)(O)O)c1,"InChI=1S/C6H8AsNO3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",pKaH1,~2,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,3-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3062,Nc1cccc([As](=O)(O)O)c1,"InChI=1S/C6H8AsNO3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",pKa1,4.02,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,3-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3062,Nc1cccc([As](=O)(O)O)c1,"InChI=1S/C6H8AsNO3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",pKa2,8.92,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,3-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3063,Nc1ccc([As](=O)(O)O)cc1,"InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",pKaH1,~2,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,4-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3063,Nc1ccc([As](=O)(O)O)cc1,"InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",pKa1,4.02,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,4-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3063,Nc1ccc([As](=O)(O)O)cc1,"InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",pKa2,8.62,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,4-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3063,Nc1ccc([As](=O)(O)O)cc1,"InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",pKa1,4.36,,C=0.005,"E, quinh.",Uncertain,B101,,,4-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3064,Nc1ccccc1OB(O)O,"InChI=1S/C6H8BNO3/c8-5-3-1-2-4-6(5)11-7(9)10/h1-4,9-10H,8H2",pKaH1,4.53,25,m=0.005 to 0.01,E3bg,Uncertain,C40,,,2-Aminophenylboric acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3064,Nc1ccccc1OB(O)O,"InChI=1S/C6H8BNO3/c8-5-3-1-2-4-6(5)11-7(9)10/h1-4,9-10H,8H2",pKa1,9.31,25,m=0.01 to 0.02,E3bh,Approximate,C40,,,2-Aminophenylboric acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3065,Nc1cccc(OB(O)O)c1,"InChI=1S/C6H8BNO3/c8-5-2-1-3-6(4-5)11-7(9)10/h1-4,9-10H,8H2",pKaH1,4.41,25,m=0.005 to 0.01,E3bg,Uncertain,C40,,,3-Aminophenylboric acid,"['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, -perrin3065,Nc1cccc(OB(O)O)c1,"InChI=1S/C6H8BNO3/c8-5-2-1-3-6(4-5)11-7(9)10/h1-4,9-10H,8H2",pKa1,8.89,25,m=0.01 to 0.02,E3bh,Approximate,C40,,,3-Aminophenylboric acid,"['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,A,, -perrin3066,Nc1ccc(OB(O)O)cc1,"InChI=1S/C6H8BNO3/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4,9-10H,8H2",pKaH1,3.67,25,m=0.004,E3bg,Approximate,C40,,,4-Aminophenylboric acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3066,Nc1ccc(OB(O)O)cc1,"InChI=1S/C6H8BNO3/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4,9-10H,8H2",pKa1,9.23,25,m=0.008,E3bh,Approximate,C40,,,4-Aminophenylboric acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3067,CC(N)CS(=O)(=O)O,"InChI=1S/C3H9NO3S/c1-3(4)2-8(5,6)7/h3H,2,4H2,1H3,(H,5,6,7)",pKaH1,9.15,Not given,I approx. 0.05,E3bg,Uncertain,R36,,,2-Aminopropylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.656,0,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,11.001,0,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.627,5,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.831,5,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.583,15,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.525,15,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.551,25,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.238,25,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.524,35,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,9.963,35,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.517,40,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,9.84,40,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.52,20,"C=0.025, I=0.08, ""mixed"" constants",E3bg,Approximate,I14,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.26,20,"C=0.025, I=0.08, ""mixed"" constants",E3bg,Approximate,I14,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.57,20,C=0.01,E3bg,Approximate,A12,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.39,20,C=0.01,E3bg,Approximate,A12,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.54,25,C=0.04,E3bh,Approximate,S12,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.25,25,C=0.04,E3bh,Approximate,S12,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3069,CCOC(=O)CCN,"InChI=1S/C5H11NO2/c1-2-8-5(7)3-4-6/h2-4,6H2,1H3",pKaH1,9.06,25,"C=0.04, as hydrochloride",E3bh,Approximate,E5,,,3-Aminopropionic acid ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3070,NCCCS(=O)(=O)O,"InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)",pKaH1,10.05,not_stated,I approx. 0.05,E3bg,Uncertain,R36,,,3-Aminopropylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3071,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKaH1,1.78,20,"I=0.1 (KCl), concentration constants",E1cg,Approximate,W37,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3071,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa1,3.63,20,"I=0.1 (KCl), concentration constants",E1cg,Approximate,W37,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3071,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKaH1,1.79,20,"I=0.1 (HCl + KCl), concentration constant",O5,Approximate,W37,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3071,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKaH1,1.99,not_stated,"I=0.1 (HCl + KCl), concentration constant",O5,Uncertain,L53,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3071,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa1,3.92,not_stated,"I=0.1 (HCl + KCl), concentration constant",O5,Uncertain,L53,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3071,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKaH1,1.7,,Insufficient details,E3b,Uncertain,F6,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3071,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa1,3.9,,Insufficient details,E3b,Uncertain,F6,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3071,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKaH1,1.8,,Temp. and I not stated,O5,Uncertain,R31,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3071,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa1,3.66,,Temp. and I not stated,O5,Uncertain,R31,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3071,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa2,14,,Temp. and I not stated,O5,Uncertain,R31,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3072,Nc1ccc(O)c(C(=O)O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)",pKaH1,2.74,,Insufficient details,E3b,Uncertain,F6,,,5-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3072,Nc1ccc(O)c(C(=O)O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)",pKa1,5.84,,Insufficient details,E3b,Uncertain,F6,,,5-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3073,NC(C(=O)O)C(CC(=O)O)C(=O)O,"InChI=1S/C6H9NO6/c7-4(6(12)13)2(5(10)11)1-3(8)9/h2,4H,1,7H2,(H,8,9)(H,10,11)(H,12,13)",pKaH1,2.1,25,"I=0.1 (KCl), ""mixed"" constants",E3b,Uncertain,G54,,,α-Aminotricarballylic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3073,NC(C(=O)O)C(CC(=O)O)C(=O)O,"InChI=1S/C6H9NO6/c7-4(6(12)13)2(5(10)11)1-3(8)9/h2,4H,1,7H2,(H,8,9)(H,10,11)(H,12,13)",pKa1,3.6,25,"I=0.1 (KCl), ""mixed"" constants",E3b,Uncertain,G54,,,α-Aminotricarballylic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3073,NC(C(=O)O)C(CC(=O)O)C(=O)O,"InChI=1S/C6H9NO6/c7-4(6(12)13)2(5(10)11)1-3(8)9/h2,4H,1,7H2,(H,8,9)(H,10,11)(H,12,13)",pKa2,4.6,25,"I=0.1 (KCl), ""mixed"" constants",E3b,Uncertain,G54,,,α-Aminotricarballylic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3073,NC(C(=O)O)C(CC(=O)O)C(=O)O,"InChI=1S/C6H9NO6/c7-4(6(12)13)2(5(10)11)1-3(8)9/h2,4H,1,7H2,(H,8,9)(H,10,11)(H,12,13)",pKa3,9.82,25,"I=0.1 (KCl), ""mixed"" constants",E3b,Uncertain,G54,,,α-Aminotricarballylic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3075,O=S(=O)(O)CCNc1ccccc1,"InChI=1S/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)",pKaH1,3.8,not_stated,I approx. 0.05,E3bg,Uncertain,R36,,,2-Anilinoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3076,O=S(=O)(O)CCCNc1ccccc1,"InChI=1S/C9H13NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,11,12,13)",pKaH1,4.85,not_stated,I approx. 0.05,E3bg,Uncertain,R36,,,3-Anilinopropylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3077,CN(C)c1ccc(P(=O)(O)O)cc1,"InChI=1S/C8H12NO3P/c1-9(2)7-3-5-8(6-4-7)13(10,11)12/h3-6H,1-2H3,(H2,10,11,12)",pKaH1,2,17,C=0.02,E3bg,Uncertain,L24,,,"aniline-4-phosphonic acid, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3077,CN(C)c1ccc(P(=O)(O)O)cc1,"InChI=1S/C8H12NO3P/c1-9(2)7-3-5-8(6-4-7)13(10,11)12/h3-6H,1-2H3,(H2,10,11,12)",pKa1,4.2,17,C=0.02,E3bg,Uncertain,L24,,,"aniline-4-phosphonic acid, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3077,CN(C)c1ccc(P(=O)(O)O)cc1,"InChI=1S/C8H12NO3P/c1-9(2)7-3-5-8(6-4-7)13(10,11)12/h3-6H,1-2H3,(H2,10,11,12)",pKa2,7.39,17,C=0.02,E3bg,Uncertain,L24,,,"aniline-4-phosphonic acid, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.633,0,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.5912,5,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.5557,10,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.5206,15,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.4876,20,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.4592,25,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.431,30,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.4042,35,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.3798,40,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.3567,45,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.3375,50,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKaH1,<1,20,"I=0.1 (KCl), concentration constants",E1d,Uncertain,S36,,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.319,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,4.0754,0,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,4.0018,5,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.9319,10,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.8647,15,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.7987,20,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.7381,25,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.6794,30,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.6217,35,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.5671,40,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.5147,45,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.4635,50,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKaH1,<1,20,"I=0.1 (KCl), concentration constants",E1d,Uncertain,S36,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.612,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.69,25,"I=0.1 (KCl), concentration constants","E3b, R4",Approximate,Z4,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.5206,0,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, -perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.4574,5,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, -perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.3976,10,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, -perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.3384,15,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, -perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.2825,20,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, -perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.2273,25,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, -perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.176,30,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, -perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.126,35,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, -perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.0788,40,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, -perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.0339,45,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, -perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.9892,50,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, -perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKaH1,<1,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,AH,, -perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.092,20,"I=0.1 (KCl), concentration constants",E1d,Uncertain,S36,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, -perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.21,25,"I=0.1 (KCl), concentration constants","E3b, R4",Approximate,Z4,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.742,0,"I=0.024, fH+ taken equal to f+/-(HCl)",E3bg,Reliable,D6,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.417,10,"I=0.024, fH+ taken equal to f+/-(HCl)",E3bg,Reliable,D6,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.13,20,"I=0.024, fH+ taken equal to f+/-(HCl)",E3bg,Reliable,D6,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,8.877,30,"I=0.024, fH+ taken equal to f+/-(HCl)",E3bg,Reliable,D6,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,8.656,40,"I=0.024, fH+ taken equal to f+/-(HCl)",E3bg,Reliable,D6,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,8.463,50,Thermodynamic data are derived from the results,E3bg,Reliable,D6,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.914,0,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.7178,0,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.8847,5,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.5626,5,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.8697,10,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.4073,10,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.8488,15,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.2669,15,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.8374,20,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.1226,20,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.8217,25,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,8.9936,25,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.8138,30,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,8.8589,30,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.8013,35,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,8.739,35,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.7995,40,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,8.614,40,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.7852,45,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,8.504,45,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.7871,50,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,8.3852,50,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.7731,55,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,8.2824,55,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,2.11,20,"C=0.01, as hydrochloride",E3bg,Uncertain,A14,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKa1,12.52,20,"C=0.01, as hydrochloride",E3bg,Uncertain,A14,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,A,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.12,20,"C=0.01, as hydrochloride",E3bg,Approximate,A14,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.807,25,"C=0.01, as hydrochloride",E1a,Approximate,B26,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.01,25,"C=0.01, as hydrochloride",E1a,Approximate,B26,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,2.1,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,E22,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.07,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,2.24,0,"C=0.04, as monohydrochloride, ""mixed"" constants",E3bh,Approximate,S14,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.79,0,"C=0.04, as monohydrochloride, ""mixed"" constants",E3bh,Approximate,S14,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKa1,13.31,0,"C=0.04, as monohydrochloride, ""mixed"" constants",E3bh,Uncertain,S14,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,A,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,2.02,25,"C=0.04, as monohydrochloride, ""mixed"" constants",E3bh,Uncertain,S14,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.04,25,"C=0.04, as monohydrochloride, ""mixed"" constants",E3bh,Uncertain,S14,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKa1,12.48,25,"C=0.04, as monohydrochloride, ""mixed"" constants",E3bh,Uncertain,S14,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,A,, -perrin3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1",pKaH2,2.63,25,Insufficient details,E3bh,Uncertain,M35,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1",pKaH1,7.55,25,Insufficient details,E3bh,Uncertain,M35,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1",pKa1,9.8,25,Insufficient details,E3bh,Uncertain,M35,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1",pKa2,12.3,25,Insufficient details,E3bh,Uncertain,M35,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1",pKaH2,2.65,25,"C=0.01, “mixed” constants",E3dh,Approximate,G53,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1",pKaH1,7.39,25,"C=0.01, “mixed” constants",E3dh,Approximate,G53,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1",pKa1,9.36,25,"C=0.01, “mixed” constants",E3dh,Approximate,G53,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1",pKa2,11.62,25,"C=0.01, “mixed” constants",E3dh,Approximate,G53,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3084,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKaH1,2.11,20,C=0.01,E3bg,Uncertain,A12,," Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3084,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKa1,8.88,20,C=0.01,E3bg,Approximate,A12,," Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3084,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKaH1,1.98,25,C=0.02,E3bh,Uncertain,C26,," Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3084,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKa1,8.84,25,C=0.02,E3bh,Approximate,C26,," Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3084,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKaH1,2.213,20,"C=0.06, I=0.1(NaCl), ""mixed"" constants, approx",E3bh,Approximate,T9,," Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3084,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKa1,8.85,20,"C=0.06, I=0.1(NaCl), ""mixed"" constants, approx",E3bh,Approximate,T9,," Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3084,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKa1,8.92,25.15,"Corrected from, I=0.15(KNO3)",E3bg,Approximate,T3,," Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3084,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKa1,8.71,25,"I=0.15, ""mixed"" constant",E3dg,Approximate,L39,," Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3084,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKa1,8.82,18,C=0.01,E3b,Approximate,D25,," Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3085,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,"InChI=1S/C7H13N3O4S/c8-3(2-15)6(12)10-4(7(13)14)1-5(9)11/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1",pKaH1,2.97,18,C=0.015,E3bg,Approximate,L10,,,"L-Asparagine, L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3085,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,"InChI=1S/C7H13N3O4S/c8-3(2-15)6(12)10-4(7(13)14)1-5(9)11/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1",pKa1,7.09,18,C=0.015,E3bg,Approximate,L10,,,"L-Asparagine, L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3085,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,"InChI=1S/C7H13N3O4S/c8-3(2-15)6(12)10-4(7(13)14)1-5(9)11/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1",pKa2,8.47,18,C=0.015,E3bg,Approximate,L10,,,"L-Asparagine, L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.9678,5,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.958,10,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.952,15,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.9433,20,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.942,25,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.9423,30,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.9436,35,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.9469,40,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.9538,45,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.959,50,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.9,,No details,,,S47,,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKa1,8.3,,No details,,,S47,,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.82,18,C=0.015,E3bg,Approximate,L10,,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKa1,8.44,18,C=0.015,E3bg,Approximate,L10,,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3087,NC(=O)C[C@@](N)(O)C(=O)O,"InChI=1S/C4H8N2O4/c5-2(7)1-4(6,10)3(8)9/h10H,1,6H2,(H2,5,7)(H,8,9)/t4-/m1/s1",pKaH1,2.28,25,C=0.01,E3bh,Approximate,C26,,,"asparagine, α-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3087,NC(=O)C[C@@](N)(O)C(=O)O,"InChI=1S/C4H8N2O4/c5-2(7)1-4(6,10)3(8)9/h10H,1,6H2,(H2,5,7)(H,8,9)/t4-/m1/s1",pKa1,7.2,25,C=0.01,E3bh,Approximate,C26,,,"asparagine, α-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3088,NC(=O)C(O)[C@H](N)C(=O)O,"InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2?/m0/s1",pKaH1,2.09,25,C=0.01,E3bh,Uncertain,C26,,,"asparagine, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3088,NC(=O)C(O)[C@H](N)C(=O)O,"InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2?/m0/s1",pKa1,8.29,25,C=0.01,E3bh,Approximate,C26,,,"asparagine, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3089,CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1",pKaH1,2.83,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants",E3bh,Approximate,T19,,,"asparagine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3089,CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1",pKa1,8.23,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants",E3bh,Approximate,T19,,,"asparagine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3089,CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1",pKaH1,3,18,"C=0.015, LL configuration",E3bg,Approximate,L10,,,"asparagine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3089,CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1",pKa1,8.12,18,"C=0.015, LL configuration",E3bg,Approximate,L10,,,"asparagine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,2.122,1,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Reliable,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,4.006,1,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Reliable,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,10.604,1,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,1 (assumed), -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,2.054,12.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Reliable,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.944,12.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Reliable,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,10.304,12.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,12.5 (assumed), -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,1.99,25,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Reliable,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.9,25,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Reliable,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,10.002,25,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,1.945,37.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.878,37.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.742,37.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,37.5 (assumed), -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,1.907,50,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.87,50,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.512,50,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,50 (assumed), -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.895,25,(c),E1a,Reliable,B26,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.842,25,(c),E1a,Reliable,B26,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,2.01,25,(c),E1a,Approximate,B26,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25 (assumed), -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,2.05,20,C=0.01,E3bg,Uncertain,A14,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.97,20,C=0.01,E3bg,Approximate,A14,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,20 (assumed), -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,10.04,20,C=0.01,E3bg,Approximate,A14,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,20 (assumed), -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,1.95,0,C=0.04,E3bh,Uncertain,S14,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.83,0,C=0.04,E3bh,Approximate,S14,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,0 (assumed), -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,10.41,0,C=0.04,E3bh,Approximate,S14,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,0 (assumed), -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,1.68,30,C=0.04,E3bh,Uncertain,S14,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.63,30,C=0.04,E3bh,Approximate,S14,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,30 (assumed), -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.57,30,C=0.04,E3bh,Approximate,S14,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,30 (assumed), -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,2.01,25,C=0.02,E3bh,Approximate,C26,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.8,25,C=0.02,E3bh,Approximate,C26,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.93,25,C=0.02,E3bh,Approximate,C26,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,1.94,25,"Corrected from I=0.1 (KCl), uncert",E3bg,Uncertain,L61,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.9,25,"Corrected from I=0.1 (KCl), uncert",E3bg,Approximate,L61,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.9,25,"Corrected from I=0.1 (KCl), uncert",E3bg,Approximate,L61,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,2.04,25,C=0.02,E3bh,Uncertain,G50,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.82,25,C=0.02,E3bh,Approximate,G50,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), -perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.86,25,C=0.02,E3bh,Approximate,G50,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), -perrin3093,O=C(O)C[C@H](NO)C(=O)O,"InChI=1S/C4H7NO5/c6-3(7)1-2(5-10)4(8)9/h2,5,10H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,1.91,25,C=0.02,E3bh,Uncertain,C26,,,"aspartic acid, hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3093,O=C(O)C[C@H](NO)C(=O)O,"InChI=1S/C4H7NO5/c6-3(7)1-2(5-10)4(8)9/h2,5,10H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.51,25,C=0.02,E3bh,Approximate,C26,,,"aspartic acid, hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), -perrin3093,O=C(O)C[C@H](NO)C(=O)O,"InChI=1S/C4H7NO5/c6-3(7)1-2(5-10)4(8)9/h2,5,10H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.11,25,C=0.02,E3bh,Approximate,C26,,,"aspartic acid, hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), -perrin3094,CCOC(=O)C[C@H](N)C(=O)OCC,"InChI=1S/C8H15NO4/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6H,3-5,9H2,1-2H3/t6-/m0/s1",pKaH1,6.4,25,"C=0.04, as hydrochloride",E3bh,Approximate,E5,,,Aspartic acid diethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3095,NC(=O)C[C@H](N)C(N)=O,"InChI=1S/C4H9N3O2/c5-2(4(7)9)1-3(6)8/h2H,1,5H2,(H2,6,8)(H2,7,9)/t2-/m0/s1",pKaH1,7,,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,Aspartic diamide,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3096,C[N+](C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C10H13NO2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3/p+1",pKaH1,3.217,25,"As hydrochloride, in aq. solutions","O6, R4",Reliable,W33,,,m-Benzbetaine,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, -perrin3097,C[N+](C)(C)c1ccc(C(=O)[O-])cc1,"InChI=1S/C10H13NO2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3",pKaH1,3.245,25,"As hydrochloride, in aq. solutions","O6, R4",Reliable,W33,,,p-Benzbetaine,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, -perrin3098,NCc1ccc(C(=O)O)cc1,"InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)",pKaH1,3.59,20,,E3bg,Uncertain,G26,,,Benzylamine-4-carboxylic acid,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3098,NCc1ccc(C(=O)O)cc1,"InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)",pKa1,9.64,20,,E3bg,Uncertain,G26,,,Benzylamine-4-carboxylic acid,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3099,C[N+](C)(C)CC(=O)[O-],"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",pKaH1,1.83,0,"C=0.005 to 0.02, as hydrochloride, I=0.01 to 0.1 (KCl)",E3bh,Approximate,W11,,,Betaine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3099,C[N+](C)(C)CC(=O)[O-],"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",pKaH1,1.843,18,"C=0.005 to 0.02, as hydrochloride, I=0.01 to 0.1 (KCl)",E3bh,Approximate,W11,,,Betaine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3099,C[N+](C)(C)CC(=O)[O-],"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",pKaH1,1.833,25,"C=0.005 to 0.02, as hydrochloride, I=0.01 to 0.1 (KCl)",E3bh,Approximate,W11,,,Betaine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3100,C[N+](C)(C)CCCC(=O)[O-],"InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3",pKaH1,3.94,20,,E3bg,Uncertain,W8,,,γ-Butyrobetaine,['manual_no_smiles'],1,,perrin,,AH,, -perrin3101,NOCC[C@H](N)C(=O)O,"InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",pKaH2,2.4,25,"C=0.02, as sulphate, ""mixed"" constants",E3bg,Uncertain,T10,,,Canaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3101,NOCC[C@H](N)C(=O)O,"InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",pKaH1,3.7,25,"C=0.02, as sulphate, ""mixed"" constants",E3bg,Uncertain,T10,,,Canaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3101,NOCC[C@H](N)C(=O)O,"InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",pKa1,9.2,25,"C=0.02, as sulphate, ""mixed"" constants",E3bg,Uncertain,T10,,,Canaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3102,NC(N)=NOCC[C@H](N)C(=O)O,"InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1",pKaH2,2.5,25,"C=0.02, as sulphate, ""mixed"" constants",E3bg,Uncertain,T10,,,Canavanine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3102,NC(N)=NOCC[C@H](N)C(=O)O,"InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1",pKaH1,6.6,25,"C=0.02, as sulphate, ""mixed"" constants",E3bg,Uncertain,T10,,,Canavanine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3102,NC(N)=NOCC[C@H](N)C(=O)O,"InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1",pKa1,9.25,25,"C=0.02, as sulphate, ""mixed"" constants",E3bg,Uncertain,T10,,,Canavanine,['manual_inconsistent'],1,,perrin,,A,, -perrin3103,NC(=O)NCCC[C@H](N)C(=O)O,"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",pKaH1,2.43,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,L-Citrulline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3103,NC(=O)NCCC[C@H](N)C(=O)O,"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",pKa1,9.41,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,L-Citrulline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3104,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",pKaH1,2.63,25,C=0.02,E3bh,Approximate,F2,, Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3104,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",pKaH1,2.54,17,C=0.05,E3bh,Approximate,C7,, Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3104,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",pKaH1,2.57,25,C=0.1,E3bh,Approximate,C7,, Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3104,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",pKaH1,2.58,30,C=0.02,E3bh,Approximate,C7,, Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3104,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",pKa1,14.28,12,C=0.02,Solubility,Uncertain,H1,, Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3104,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",pKaH1,2.753,15,C=0.02,,,D9,, Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3104,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",pKaH1,2.73,25,C=0.02,,,D9,, Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3104,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",pKaH1,2.737,35,C=0.02,,,D9,, Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3104,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",pKaH1,2.75,45,C=0.02,,,D9,, Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3104,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",pKaH1,2.758,55,C=0.02,,,D9,, Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3105,N[C@@H](CS(=O)(=O)O)C(=O)O,"InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1",pKaH1,1.3,25,"C=0.1, ""mixed"" constants",E3bh,Very uncertain,A65,,,Cysteic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3105,N[C@@H](CS(=O)(=O)O)C(=O)O,"InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1",pKa1,1.89,25,"C=0.1, ""mixed"" constants",E3bh,Very uncertain,A65,,,Cysteic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3105,N[C@@H](CS(=O)(=O)O)C(=O)O,"InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1",pKa2,8.7,25,"C=0.1, ""mixed"" constants",E3bh,Uncertain,A65,,,Cysteic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), -perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa1,8.48,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,," Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa2,10.55,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,," Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKaH1,1.92,20,"C=0.01, as hydrochloride",E3bg,Uncertain,A14,," Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa1,8.4,20,"C=0.01, as hydrochloride",E3bg,Approximate,A14,," Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,20 (assumed), -perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa2,10.34,20,"C=0.01, as hydrochloride",E3bg,Approximate,A14,," Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,20 (assumed), -perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKaH1,1.9,30,"C=0.02, as hydrochloride",E3bh,Approximate,C6,," Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa1,8.24,30,"C=0.02, as hydrochloride",E3bh,Approximate,C6,," Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa2,10.36,30,"C=0.02, as hydrochloride",E3bh,Approximate,C6,," Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa1,8.27,25,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,G39,," Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa2,10.42,25,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,G39,," Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa1,8.36,25,Corrected from I=0.1 (KCl),E3bg,Approximate,G39,," Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa2,10.66,25,Corrected from I=0.1 (KCl),E3bg,Approximate,G39,," Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKaH1,1.71,25,"C=0.02 to 0.04, I=0.02 to 0.16",E3bh,Uncertain,B85,," Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa1,8.33,25,"C=0.02 to 0.04, I=0.02 to 0.16",E3bh,Uncertain,B85,," Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa2,10.78,25,"C=0.02 to 0.04, I=0.02 to 0.16",E3bh,Uncertain,B85,," Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,25 (assumed), -perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa1,8.1,not_stated,In 0.1M borate buffers,O5,Uncertain,D21,," Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa2,10.4,not_stated,In 0.1M borate buffers,O5,Uncertain,D21,," Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3108,CCSC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,1.94,not_stated,C=0.1,E3bg,Uncertain,R5,,,"cysteine, S-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3108,CCSC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,8.69,not_stated,C=0.1,E3bg,Uncertain,R5,,,"cysteine, S-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3109,CSC[C@H](N)C(=O)O,"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",pKa1,8.75,25,"C=0.01, I=0.15(NaCl), ""mixed"" constant",E3bg,Approximate,G43,,,"cysteine, S-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3110,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKaH1,6.69,23,,,,D8,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3110,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKa1,9.17,23,,,,D8,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3111,COC(=O)[C@@H](N)CS,"InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1",pKaH1,6.56,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,," Tautomeric ratios in cysteine ethyl ester, see ref. B52",Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3111,COC(=O)[C@@H](N)CS,"InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1",pKa1,8.99,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,," Tautomeric ratios in cysteine ethyl ester, see ref. B52",Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3111,COC(=O)[C@@H](N)CS,"InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1",pKaH1,6.5,,I=0.01,E3dg,Approximate,D3,," Tautomeric ratios in cysteine ethyl ester, see ref. B52",Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKaH2,<1,35,"C=0.005, I=0.1 (KCl), ""mixed"" constants",E3bg,Uncertain,G56,," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKaH1,2.1,35,"C=0.005, I=0.1 (KCl), ""mixed"" constants",E3bg,Uncertain,G56,," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKa1,8.02,35,"C=0.005, I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,G56,," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,35 (assumed), -perrin3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKa2,8.71,35,"C=0.005, I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,G56,," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,35 (assumed), -perrin3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKa1,8.03,20,I=0.15,E3bg,Uncertain,H38,," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKa2,8.8,20,I=0.15,E3bg,Uncertain,H38,," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKaH2,<1,30,"C=0.02, as hydrochloride, pH dependence of redox potentials",,Uncertain,C6,," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKaH1,1.7,30,"C=0.02, as hydrochloride, pH dependence of redox potentials",,Uncertain,C6,," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKa1,7.48,30,"C=0.02, as hydrochloride, pH dependence of redox potentials",,Uncertain,C6,," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKa2,9.02,30,"C=0.02, as hydrochloride, pH dependence of redox potentials",,Uncertain,C6,," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3116,NCCC(N)C(=O)O,"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)",pKaH2,1.85,20,"C=0.1, as hydrochloride, ""mixed"" constant",E3bg,Approximate,A14,,,"DL-2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3116,NCCC(N)C(=O)O,"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)",pKaH1,8.28,20,"C=0.01, as hydrochloride",E3bg,Approximate,A14,,,"DL-2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3116,NCCC(N)C(=O)O,"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)",pKa1,10.5,20,"C=0.01, as hydrochloride",E3bg,Approximate,A14,,,"DL-2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3117,NCC(N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",pKaH2,1.23,20,"C=0.1, as hydrobromide, ""mixed"" constant",E3bg,Approximate,A14,,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3117,NCC(N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",pKaH1,6.73,20,"C=0.01, as hydrobromide",E3bg,Approximate,A14,,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3117,NCC(N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",pKa1,9.56,20,"C=0.01, as hydrobromide",E3bg,Approximate,A14,,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3117,NCC(N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",pKaH2,1.33,25,"C=0.1, as hydrochloride, ""mixed"" constant",E3bh,Approximate,G52,,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3117,NCC(N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",pKaH1,6.8,25,"C=0.1, as hydrochloride, ""mixed"" constant",E3bh,Approximate,G52,,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3117,NCC(N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",pKa1,9.6,25,"C=0.1, as hydrochloride, ""mixed"" constant",E3bh,Approximate,G52,,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3118,NC(CCCCC(N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)",pKaH2,1.84,20,I=0.15,E3bg,Uncertain,H38,,,"2,7-Diaminosuberic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3118,NC(CCCCC(N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)",pKaH1,2.64,20,I=0.15,E3bg,Uncertain,H38,,,"2,7-Diaminosuberic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3118,NC(CCCCC(N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)",pKa1,9.23,20,I=0.15,E3bg,Approximate,H38,,,"2,7-Diaminosuberic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3118,NC(CCCCC(N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)",pKa2,9.89,20,I=0.15,E3bg,Approximate,H38,,,"2,7-Diaminosuberic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3120,CN(C)CCC(=O)O,"InChI=1S/C5H11NO2/c1-6(2)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8)",pKaH1,9.85,25,"C=0.02, as hydrochloride, ""mixed"" constant",E3bg,Approximate,C27,,,3-Dimethylaminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3121,CCOC(=O)CCN(C)C,"InChI=1S/C7H15NO2/c1-4-10-7(9)5-6-8(2)3/h4-6H2,1-3H3",pKaH1,8.54,25,"C=0.02, as hydrochloride",E3bg,Approximate,C27,,,3-Dimethylaminopropionic acid ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3122,NCCOP(=O)(c1ccccc1)c1ccccc1,"InChI=1S/C14H16NO2P/c15-11-12-17-18(16,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12,15H2",pKaH1,8.22,25,"C=0.002, I=0.15 (KCl), concentration constant",E3bg,Approximate,F25,,,D-Diphenylphosphorylethanolamine,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3123,CCNCC(=O)N(CC)CC,"InChI=1S/C8H18N2O/c1-4-9-7-8(11)10(5-2)6-3/h9H,4-7H2,1-3H3",pKb,5.22,26,No details,E3b,Uncertain,B97,,,N-Ethylglycine diethylamide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.16,20,C=0.01,E3bg,Uncertain,A14,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,4.36,20,C=0.01,E3bg,Approximate,A14,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,20 (assumed), -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa2,9.98,20,C=0.01,E3bg,Approximate,A14,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,20 (assumed), -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.13,25,C=0.04,E3bh,Approximate,K34,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,4.31,25,C=0.04,E3bh,Approximate,K34,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa2,9.76,25,C=0.04,E3bh,Approximate,K34,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.1,25,C=0.04,E3bh,Approximate,S14,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,4.07,25,C=0.04,E3bh,Approximate,S14,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa2,9.47,25,C=0.04,E3bh,Approximate,S14,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.22,78,C=0.04,Kin,Uncertain,W41,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,4.46,78,C=0.04,Kin,Uncertain,W41,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKb(2nd-conjugate),3.78,78,C=0.04,Kin,Uncertain,W41,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.44,118,C=0.04,Kin,Uncertain,W41,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,4.76,118,C=0.04,Kin,Uncertain,W41,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKb(2nd-conjugate),3.81,118,C=0.04,Kin,Uncertain,W41,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.3,25,Corrected from I=0.1(KCl),E3bg,Uncertain,L61,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,4.51,25,Corrected from I=0.1(KCl),E3bg,Uncertain,L61,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa2,9.95,25,Corrected from I=0.1(KCl),E3bg,Approximate,L61,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.11,25,No details,,Uncertain,S47,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,4.06,25,No details,,Uncertain,S47,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa2,9.45,25,No details,,Uncertain,S47,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.59,25,"As above, but in D2O, taking pK of thymol blue in D2O=2.05",O4,Approximate,H67,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,D2O -perrin3128,N[C@H](C(=O)O)C(O)CC(=O)O,"InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2?,4-/m0/s1",pKaH1,2.27,25,C=0.038,E3bh,Approximate,K34,,,"glutamic acid, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3128,N[C@H](C(=O)O)C(O)CC(=O)O,"InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2?,4-/m0/s1",pKa1,4.29,25,C=0.038,E3bh,Approximate,K34,,,"glutamic acid, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3128,N[C@H](C(=O)O)C(O)CC(=O)O,"InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2?,4-/m0/s1",pKa2,9.66,25,C=0.038,E3bh,Approximate,K34,,,"glutamic acid, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3129,NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C11H21N3O5/c12-6-2-1-3-7(13)10(17)14-8(11(18)19)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1",pKaH2,2.98,0,"C=0.01, ""mixed"" constants",E3dh,Approximate,G53,,,"glutamic acid, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3129,NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C11H21N3O5/c12-6-2-1-3-7(13)10(17)14-8(11(18)19)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1",pKaH1,4.47,0,"C=0.01, ""mixed"" constants",E3dh,Approximate,G53,,,"glutamic acid, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3129,NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C11H21N3O5/c12-6-2-1-3-7(13)10(17)14-8(11(18)19)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1",pKa1,8.45,0,"C=0.01, ""mixed"" constants",E3dh,Approximate,G53,,,"glutamic acid, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3129,NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C11H21N3O5/c12-6-2-1-3-7(13)10(17)14-8(11(18)19)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1",pKa2,11.3,0,"C=0.01, ""mixed"" constants",E3dh,Approximate,G53,,,"glutamic acid, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3130,CCOC(=O)CC[C@H](N)C(=O)OCC,"InChI=1S/C9H17NO4/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h7H,3-6,10H2,1-2H3/t7-/m0/s1",pKaH1,7.035,25,I=0.008 to 0.08,"E3ah, R4",Approximate,N18,,,Glutamic acid diethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3131,N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O,"InChI=1S/C12H15NO4/c13-10(12(15)16)6-7-11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,15,16)/t10-/m0/s1",pKaH1,2.17,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,E22,,,L-Glutamic acid γ-monobenzyl ester,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3131,N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O,"InChI=1S/C12H15NO4/c13-10(12(15)16)6-7-11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,15,16)/t10-/m0/s1",pKa1,9,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,L-Glutamic acid γ-monobenzyl ester,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3132,CCOC(=O)[C@@H](N)CCC(=O)O,"InChI=1S/C7H13NO4/c1-2-12-7(11)5(8)3-4-6(9)10/h5H,2-4,8H2,1H3,(H,9,10)/t5-/m0/s1",pKaH1,3.846,25,"I=0.004 to 0.08 (K1), 0.005 to 0.5 (K2)","E3ah, R4",Approximate,N18,,,Glutamic acid α-monoethyl ester,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3132,CCOC(=O)[C@@H](N)CCC(=O)O,"InChI=1S/C7H13NO4/c1-2-12-7(11)5(8)3-4-6(9)10/h5H,2-4,8H2,1H3,(H,9,10)/t5-/m0/s1",pKa1,7.838,25,"I=0.004 to 0.08 (K1), 0.005 to 0.5 (K2)","E3ah, R4",Approximate,N18,,,Glutamic acid α-monoethyl ester,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3133,CCOC(=O)CC[C@H](N)C(=O)O,"InChI=1S/C7H13NO4/c1-2-12-6(9)4-3-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1",pKaH1,2.148,25,"I=0.008 to 0.24 (K1), 0.008 (K2)","E3ah, R4",Approximate,N18,,,Glutamic acid γ-monoethyl ester,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3133,CCOC(=O)CC[C@H](N)C(=O)O,"InChI=1S/C7H13NO4/c1-2-12-6(9)4-3-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1",pKa1,9.19,25,"I=0.008 to 0.24 (K1), 0.008 (K2)","E3ah, R4",Approximate,N18,,,Glutamic acid γ-monoethyl ester,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3134,NC(=O)CC[C@H](N)C(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",pKa1,9.28,,"I=0.2, ""mixed"" constant",E3bg,Approximate,C19,,,L-Glutamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3134,NC(=O)CC[C@H](N)C(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.17,25,"C~0.1 (K1), 0.03 (K2), ""mixed"" constants",E3bh,Uncertain,M35,,,L-Glutamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3134,NC(=O)CC[C@H](N)C(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",pKa1,9.13,25,"C~0.1 (K1), 0.03 (K2), ""mixed"" constants",E3bh,Uncertain,M35,,,L-Glutamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3136,CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,"InChI=1S/C11H21N3O4/c1-6(2)5-7(12)10(16)14-8(11(17)18)3-4-9(13)15/h6-8H,3-5,12H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t7-,8-/m0/s1",pKaH1,2.99,18,C=0.015,E3bg,Approximate,L10,,,"L-Glutamine, L-leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3136,CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,"InChI=1S/C11H21N3O4/c1-6(2)5-7(12)10(16)14-8(11(17)18)3-4-9(13)15/h6-8H,3-5,12H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t7-,8-/m0/s1",pKa1,8.11,18,C=0.015,E3bg,Approximate,L10,,,"L-Glutamine, L-leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3139,CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O,"InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1",pKaH1,9.2,25,"I=0.16, ""mixed"" constant",E3b,Approximate,M19,,,"glutathione, S-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.3404,5,"(m), I=0.009 to 0.05, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.0478,15,"(m), I=0.009 to 0.05, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.7775,25,"(m), I=0.009 to 0.05, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.5277,35,"(m), I=0.009 to 0.05, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.2956,45,"(m), I=0.009 to 0.05, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.4176,5,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.398,10,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3795,15,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.364,20,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3508,25,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3404,30,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3318,35,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3212,45,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3194,50,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3194,55,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3971,10,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.1928,10,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.38,15,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.0493,15,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.364,20,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.9103,20,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3503,25,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.7796,25,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3394,30,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.6517,30,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3312,35,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.53,35,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3266,40,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.4124,40,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3242,45,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.2988,45,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.32,50,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.1887,50,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.405,10,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.205,10,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.366,20,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.913,20,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.35,25,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.778,25,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.338,30,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.647,30,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.318,40,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.406,40,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.313,45,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.292,45,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.264,5,I=0.01,E3bg,Approximate,D6,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.968,15,I=0.01,E3bg,Approximate,D6,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.66,25,I=0.01,E3bg,Approximate,D6,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.445,35,I=0.01,E3bg,Approximate,D6,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.214,45,I=0.01,E3bg,Approximate,D6,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,8.982,55,I=0.01,E3bg,Approximate,D6,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.86,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01 M DCl in D2O as 1.70",E3bg,Approximate,L43,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,D2O -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.28,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01 M DCl in D2O as 1.70",E3bg,Approximate,L43,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,,D2O -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.47,25,"I=0.11, ""mixed"" constants",E3bg,Approximate,L43,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.65,25,"I=0.11, ""mixed"" constants",E3bg,Approximate,L43,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.38,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.76,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.41,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.75,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.27,0,C=0.018,E3dh,Approximate,B90,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.36,0,C=0.018,E3dh,Approximate,B90,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.29,20,C=0.018,E3dh,Approximate,B90,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.79,20,C=0.018,E3dh,Approximate,B90,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.78,25,Corrected from I=0.15(KNO3),E3bg,Approximate,T3,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.43,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.62,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.33,20,"C=0.05, concentration constants",E3bg,Approximate,G22,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.8,20,"C=0.05, concentration constants",E3bg,Approximate,G22,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.308,25,(m) I=0.1 to 2.75,E1b,Approximate,H32,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.745,25,(m) I=0.1 to 2.75,E1b,Approximate,H32,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.752,20,"In 99.6% D2O, deuterium gas electrode",E3d,Approximate,S27,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,D2O -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.379,20,"In 99.6% D2O, deuterium gas electrode",E3d,Approximate,S27,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,,D2O -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.24,25,"I=0.11 (mainly NaClO4), concentration constant, -logf+ taken=0.10, C=0.05",O4,Approximate,H67,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.78,25,"As above, but in D2O, taking pK of thymol blue in D2O=2.05",O4,Approximate,H67,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,D2O -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.33,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Approximate,M49,Thermodynamic quantities are derived from the results," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.62,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Approximate,M49,Thermodynamic quantities are derived from the results," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.31,25,"C=0.01, ""mixed"" constants",E3bh,Approximate,M49,Thermodynamic quantities are derived from the results," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.69,25,"C=0.01, ""mixed"" constants",E3bh,Approximate,M49,Thermodynamic quantities are derived from the results," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3142,C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",pKaH1,3.17,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,, Other measurement: H34,"glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3142,C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",pKa1,8.18,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,, Other measurement: H34,"glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3142,C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",pKa1,8.21,25,C=0.02,E3bg,Approximate,P19,, Other measurement: H34,"glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3142,C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",pKaH1,3.16,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Uncertain,M49,, Other measurement: H34,"glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3142,C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",pKa1,7.78,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Uncertain,M49,, Other measurement: H34,"glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3142,C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",pKaH1,3.14,25,"C=0.01, ""mixed"" constants",E3bh,Uncertain,M49,, Other measurement: H34,"glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3142,C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",pKa1,8.25,25,"C=0.01, ""mixed"" constants",E3bh,Uncertain,M49,, Other measurement: H34,"glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3143,C[C@H](N)C(=O)NCC(=O)NCC(=O)O,"InChI=1S/C7H13N3O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)/t4-/m0/s1",pKaH1,3.19,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants",E3bh,Approximate,T9,,,"glycine, alanylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3143,C[C@H](N)C(=O)NCC(=O)NCC(=O)O,"InChI=1S/C7H13N3O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)/t4-/m0/s1",pKa1,8.15,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants",E3bh,Approximate,T9,,,"glycine, alanylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3144,NC(=O)C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-3(1-4(8)10)6(13)9-2-5(11)12/h3H,1-2,7H2,(H2,8,10)(H,9,13)(H,11,12)/t3-/m0/s1",pKaH1,2.9,18,C=0.015,E3bg,Approximate,L10,,,"glycine, L-asparaginyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3144,NC(=O)C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-3(1-4(8)10)6(13)9-2-5(11)12/h3H,1-2,7H2,(H2,8,10)(H,9,13)(H,11,12)/t3-/m0/s1",pKa1,7.25,18,C=0.015,E3bg,Approximate,L10,,,"glycine, L-asparaginyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3145,N[C@@H](CC(=O)O)C(=O)NCC(=O)O,"InChI=1S/C6H10N2O5/c7-3(1-4(9)10)6(13)8-2-5(11)12/h3H,1-2,7H2,(H,8,13)(H,9,10)(H,11,12)/t3-/m0/s1",pKaH1,2.1,,No details,,Uncertain,S47,,,"glycine, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3145,N[C@@H](CC(=O)O)C(=O)NCC(=O)O,"InChI=1S/C6H10N2O5/c7-3(1-4(9)10)6(13)8-2-5(11)12/h3H,1-2,7H2,(H,8,13)(H,9,10)(H,11,12)/t3-/m0/s1",pKa1,4.53,,No details,,Uncertain,S47,,,"glycine, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3145,N[C@@H](CC(=O)O)C(=O)NCC(=O)O,"InChI=1S/C6H10N2O5/c7-3(1-4(9)10)6(13)8-2-5(11)12/h3H,1-2,7H2,(H,8,13)(H,9,10)(H,11,12)/t3-/m0/s1",pKa2,9.07,,No details,,Uncertain,S47,,,"glycine, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3146,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa2,8.08,30,"C=0.002, I=0.1 (KCl), ""mixed"" constant",E3bg,Approximate,C17,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3146,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKaH1,2.5,not_stated,"I=0.5(KNO3), concentration constants",E3bg,Uncertain,T12,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3146,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa2,8.11,not_stated,"I=0.5(KNO3), concentration constants",E3bg,Uncertain,T12,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3148,CCCCNCC(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-7-5-6(8)9/h7H,2-5H2,1H3,(H,8,9)",pKaH1,2.35,25,C=0.1,E3bh,Approximate,C41,,,"glycine, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3148,CCCCNCC(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-7-5-6(8)9/h7H,2-5H2,1H3,(H,8,9)",pKa1,10.25,25,C=0.1,E3bh,Approximate,C41,,,"glycine, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3148,CCCCNCC(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-7-5-6(8)9/h7H,2-5H2,1H3,(H,8,9)",pKaH1,2.29,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3148,CCCCNCC(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-7-5-6(8)9/h7H,2-5H2,1H3,(H,8,9)",pKa1,10.07,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3149,O=C(O)CN=C1CCCC1,"InChI=1S/C7H11NO2/c9-7(10)5-8-6-3-1-2-4-6/h1-5H2,(H,9,10)",pKaH1,8.72,,,Polarogr.,,B102,,,"glycine, N-cyclopentylidene-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3150,O=C(O)CN=C1CCCCC1,"InChI=1S/C8H13NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-6H2,(H,10,11)",pKaH1,9.48,,,Polarogr.,,B102,,,"glycine, N-cyclohexylidene-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3153,CCN(CC)CC(=O)O,"InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)",pKaH1,2.04,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Uncertain,B20,,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3153,CCN(CC)CC(=O)O,"InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)",pKa1,10.47,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3154,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKa1,10.3371,5,"(m), I=0.008 to 0.06, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3154,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKa1,10.1317,15,"(m), I=0.008 to 0.06, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3154,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKa1,9.94,25,"(m), I=0.008 to 0.06, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3154,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKa1,9.7583,35,"(m), I=0.008 to 0.06, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3154,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKa1,9.5803,45,"(m), I=0.008 to 0.06, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3154,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKa1,9.868,25,I=0.013,E3bg,Approximate,D6,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3154,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKa1,9.8,25,"I=0.15, ""mixed"" constant",E3dg,Approximate,L39,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3154,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKaH1,2.08,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Uncertain,B20,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3154,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKa1,9.8,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3154,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKaH1,1.94,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",,,D8,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3155,CN(C)CC(=O)NCC(=O)O,"InChI=1S/C6H12N2O3/c1-8(2)4-5(9)7-3-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)",pKaH1,3.11,25,"C=0.01, as hydrochloride",E3bg,Approximate,D11,,,"glycine, N,N-dimethylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3155,CN(C)CC(=O)NCC(=O)O,"InChI=1S/C6H12N2O3/c1-8(2)4-5(9)7-3-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)",pKa1,8.09,25,"C=0.01, as hydrochloride",E3bg,Approximate,D11,,,"glycine, N,N-dimethylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3156,CC(C)C[C@@H](C(=O)NCC(=O)O)N(C)C,"InChI=1S/C10H20N2O3/c1-7(2)5-8(12(3)4)10(15)11-6-9(13)14/h7-8H,5-6H2,1-4H3,(H,11,15)(H,13,14)/t8-/m0/s1",pKaH2,7.78,25,I=0.25,,,D8,,,"glycine, N,N-dimethyl-leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3157,CCNCC(=O)O,"InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)",pKaH1,2.34,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"glycine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3157,CCNCC(=O)O,"InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)",pKa1,10.23,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"glycine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3157,CCNCC(=O)O,"InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)",pKaH1,2.3,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3157,CCNCC(=O)O,"InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)",pKa1,10.1,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3158,NC(=O)CC[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C7H13N3O4/c8-4(1-2-5(9)11)7(14)10-3-6(12)13/h4H,1-3,8H2,(H2,9,11)(H,10,14)(H,12,13)/t4-/m0/s1",pKaH1,3.15,25,"C=approx. 0.1 (K1), 0.03 (K2), ""mixed"" constants",E3bh,Uncertain,M35,,,"glycine, glutaminyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3158,NC(=O)CC[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C7H13N3O4/c8-4(1-2-5(9)11)7(14)10-3-6(12)13/h4H,1-3,8H2,(H2,9,11)(H,10,14)(H,12,13)/t4-/m0/s1",pKa1,7.52,25,"C=approx. 0.1 (K1), 0.03 (K2), ""mixed"" constants",E3bh,Uncertain,M35,,,"glycine, glutaminyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.1574,5,(m) I=0.01 to 0.10,E1a,Reliable,K29,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.1495,10,(m) I=0.01 to 0.10,E1a,Reliable,K29,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.1444,15,(m) I=0.01 to 0.10,E1a,Reliable,K29,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.1409,20,(m) I=0.01 to 0.10,E1a,Reliable,K29,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.1397,25,(m) I=0.01 to 0.10,E1a,Reliable,K29,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.141,30,(m) I=0.01 to 0.10,E1a,Reliable,K29,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.142,35,(m) I=0.01 to 0.10,E1a,Reliable,K29,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.1459,40,(m) I=0.01 to 0.10,E1a,Reliable,K29,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.1519,45,(m) I=0.01 to 0.10,E1a,Reliable,K29,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.1599,50,(m) I=0.01 to 0.10,E1a,Reliable,K29,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.201,1,I=0.02 to 0.05,E1a,Reliable,S57,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.944,1,I=0.02 to 0.05,E1a,Reliable,S57,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.166,12.5,I=0.02 to 0.05,E1a,Reliable,S57,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.594,12.5,I=0.02 to 0.05,E1a,Reliable,S57,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.148,25,I=0.02 to 0.05,E1a,Reliable,S57,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.252,25,I=0.02 to 0.05,E1a,Reliable,S57,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.148,37.5,I=0.02 to 0.05,E1a,Reliable,S57,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,7.948,37.5,I=0.02 to 0.05,E1a,Reliable,S57,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.148,50,I=0.02 to 0.05,E1a,Reliable,S57,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,7.668,50,I=0.02 to 0.05,E1a,Reliable,S57,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.083,25,"C=0.006.0.008, I=0.002.0.5","E3ah, D3, R4",Reliable,N19,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.265,25,"C=0.006.0.008, I=0.002.0.5","E3ah, D3, R4",Reliable,N19,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.27,25,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.33,25,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.19,30,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.16,30,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.2,35,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.04,35,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.21,40,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,7.92,40,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.76,25,"In D2O, I=0.11, ""mixed"" constant, taking pH of 0.1M NaCl, 0.01M DCl in D2O as 1.70",E3bg,Approximate,L43,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,,D2O -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.18,25,"I=0.11, ""mixed"" constant",E3bg,Approximate,L43,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.09,20,C=0.005,E3bg,Approximate,D36,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.4,20,C=0.005,E3bg,Approximate,D36,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,2.97,0,C=0.018,E3dh,Approximate,B90,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.84,0,C=0.018,E3dh,Approximate,B90,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.01,20,C=0.018,E3dh,Approximate,B90,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.3,20,C=0.018,E3dh,Approximate,B90,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.22,25,"I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B63,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.17,25,"I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B63,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.12,25,"I=0.1(KNO3), ""mixed"" constant",E3dg,Approximate,L34,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.13,0,C=0.01,E3dh,Approximate,G53,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.89,0,C=0.01,E3dh,Approximate,G53,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.09,25,C=0.01,E3dh,Approximate,G53,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.2,25,C=0.01,E3dh,Approximate,G53,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.19,20,"C=0.05, concentration constants",E3bg,Approximate,G22,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.23,20,"C=0.05, concentration constants",E3bg,Approximate,G22,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.19,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.13,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.29,20,I=0.0005 to 0.0045,E3bg,Uncertain,K55,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.46,20,I=0.0005 to 0.0045,E3bg,Approximate,K55,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.15,25,"I=0.16(KNO3), ""mixed"" constant",E3bg,Approximate,M18,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.25,25,C=0.02,E3bg,Approximate,P19,Thermodynamic quantities are derived from the results," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3160,C[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)O,"InChI=1S/C10H18N4O5/c1-5(9(18)12-4-8(16)17)14-10(19)6(2)13-7(15)3-11/h5-6H,3-4,11H2,1-2H3,(H,12,18)(H,13,15)(H,14,19)(H,16,17)/t5-,6-/m0/s1",pKaH1,3.3,,No details,,,S47,,,"glycine, glycylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3160,C[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)O,"InChI=1S/C10H18N4O5/c1-5(9(18)12-4-8(16)17)14-10(19)6(2)13-7(15)3-11/h5-6H,3-4,11H2,1-2H3,(H,12,18)(H,13,15)(H,14,19)(H,16,17)/t5-,6-/m0/s1",pKa1,7.93,,No details,,,S47,,,"glycine, glycylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.225,25,"(m) I=0.006 to 0.009 (K1), 0.007 to 0.024 (K2)","E1ch, R4",Reliable,E33,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.09,25,"(m) I=0.006 to 0.009 (K1), 0.007 to 0.024 (K2)","E1ch, R4",Reliable,E33,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.75,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01M DCl in D2O as 1.70",E3bg,Approximate,L43,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,D2O -perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.58,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01M DCl in D2O as 1.70",E3bg,Approximate,L43,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,,D2O -perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.28,25,"I=0.11, “mixed” constants",E3bg,Approximate,L43,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8,25,"I=0.11, “mixed” constants",E3bg,Approximate,L43,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.21,20,C=0.005,E3bg,Approximate,D37,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.23,20,C=0.005,E3bg,Approximate,D37,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.256,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants",E3bh,Approximate,T9,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.069,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants",E3bh,Approximate,T9,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.183,20,C=0.03,E3bh,Approximate,T9,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.12,20,C=0.03,E3bh,Approximate,T9,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.02,25,"I=0.15(KNO3), ""mixed"" constant",E3dg,Approximate,L34,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.19,20,"C=0.05, concentration constants",E3bg,Approximate,G22,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.11,20,"C=0.05, concentration constants",E3bg,Approximate,G22,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.01,25,"I=0.16(KNO3), ""mixed"" constant",E3bg,Approximate,M18,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.06,25,C=0.02,E3bg,Approximate,P19,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3162,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKa1,7.95,25,"I=0.15(KNO3), ""mixed"" constant",E3dg,Approximate,L34,,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3162,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKaH1,3.11,20,"C=0.025, concentration constant",E3bg,Approximate,G22,,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3162,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKa1,8.06,20,"C=0.025, concentration constant",E3bg,Approximate,G22,,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3162,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKa1,7.99,25,"I=0.16(KNO3), ""mixed"" constant",E3bg,Approximate,M18,,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3162,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKaH1,3.05,not_stated,"I=0.16(KNO3), ""mixed"" constant",E3b,Uncertain,S80,,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3162,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKa1,7.75,not_stated,"I=0.16(KNO3), ""mixed"" constant",E3b,Uncertain,S80,,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3163,NCC(=O)N[C@@H](CO)C(=O)NCC(=O)O,"InChI=1S/C7H13N3O5/c8-1-5(12)10-4(3-11)7(15)9-2-6(13)14/h4,11H,1-3,8H2,(H,9,15)(H,10,12)(H,13,14)/t4-/m0/s1",pKaH1,3.23,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"glycine, glycylseryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3163,NCC(=O)N[C@@H](CO)C(=O)NCC(=O)O,"InChI=1S/C7H13N3O5/c8-1-5(12)10-4(3-11)7(15)9-2-6(13)14/h4,11H,1-3,8H2,(H,9,15)(H,10,12)(H,13,14)/t4-/m0/s1",pKa1,7.99,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"glycine, glycylseryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3166,CC(C)CNCC(=O)O,"InChI=1S/C6H13NO2/c1-5(2)3-7-4-6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)",pKaH1,2.35,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C10,,,"glycine, N-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3166,CC(C)CNCC(=O)O,"InChI=1S/C6H13NO2/c1-5(2)3-7-4-6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)",pKa1,10.12,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C10,,,"glycine, N-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3167,CC(C)NCC(=O)O,"InChI=1S/C5H11NO2/c1-4(2)6-3-5(7)8/h4,6H,3H2,1-2H3,(H,7,8)",pKaH1,2.36,25,"C=0.01, I=0.1 ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3167,CC(C)NCC(=O)O,"InChI=1S/C5H11NO2/c1-4(2)6-3-5(7)8/h4,6H,3H2,1-2H3,(H,7,8)",pKa1,10.06,25,"C=0.01, I=0.1 ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1",pKaH1,3.25,25,I=0.005,E3bg,Approximate,D10,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1",pKa1,8.28,25,I=0.005,E3bg,Approximate,D10,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1",pKa1,8,25,C=0.02,E3bg,Approximate,P19,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1",pKaH1,3.19,25,C=0.2 pH of half-neutralization,E3dg,Uncertain,J12,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1",pKaH1,3.15,25,"C=0.003, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Uncertain,M49,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1",pKa1,7.65,25,"C=0.003, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Uncertain,M49,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1",pKaH1,3.15,25,"C=0.01, ""mixed"" constants",E3bh,Uncertain,M49,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1",pKa1,8.13,25,"C=0.01, ""mixed"" constants",E3bh,Uncertain,M49,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3169,CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O,"InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1",pKaH1,3.28,25,I=0.005,E3bg,Approximate,D10,,,"glycine, leucylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3169,CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O,"InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1",pKa1,7.97,25,I=0.005,E3bg,Approximate,D10,,,"glycine, leucylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3169,CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O,"InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1",pKa1,7.7,25,C=0.02,E3bg,Approximate,P19,,,"glycine, leucylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3169,CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O,"InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1",pKaH1,3.27,25,C=0.2,E3dg,Uncertain,J12,,,"glycine, leucylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3173,N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,"InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1",pKaH1,3.13,25,"I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B63,,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3173,N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,"InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1",pKa1,7.62,25,"I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B63,,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3173,N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,"InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1",pKaH1,3.11,0,C=0.01,E3dh,Approximate,G53,,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3173,N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,"InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1",pKa1,8.41,0,C=0.01,E3dh,Approximate,G53,,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3173,N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,"InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1",pKaH1,3.07,25,C=0.01,E3dh,Approximate,G53,,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3173,N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,"InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1",pKa1,7.74,25,C=0.01,E3dh,Approximate,G53,,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3174,O=C(O)CNC(=O)[C@@H]1CCCN1,"InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1",pKaH1,3.19,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"glycine, L-prolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3174,O=C(O)CNC(=O)[C@@H]1CCCN1,"InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1",pKa1,8.97,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"glycine, L-prolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3175,CCCNCC(=O)O,"InChI=1S/C5H11NO2/c1-2-3-6-4-5(7)8/h6H,2-4H2,1H3,(H,7,8)",pKaH1,2.35,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"glycine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3175,CCCNCC(=O)O,"InChI=1S/C5H11NO2/c1-2-3-6-4-5(7)8/h6H,2-4H2,1H3,(H,7,8)",pKa1,10.19,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"glycine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3175,CCCNCC(=O)O,"InChI=1S/C5H11NO2/c1-2-3-6-4-5(7)8/h6H,2-4H2,1H3,(H,7,8)",pKaH1,2.28,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3175,CCCNCC(=O)O,"InChI=1S/C5H11NO2/c1-2-3-6-4-5(7)8/h6H,2-4H2,1H3,(H,7,8)",pKa1,10.03,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3177,N[C@@H](CO)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O4/c6-3(2-8)5(11)7-1-4(9)10/h3,8H,1-2,6H2,(H,7,11)(H,9,10)/t3-/m0/s1",pKaH1,3.1,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"glycine, seryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3177,N[C@@H](CO)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O4/c6-3(2-8)5(11)7-1-4(9)10/h3,8H,1-2,6H2,(H,7,11)(H,9,10)/t3-/m0/s1",pKa1,7.33,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"glycine, seryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3178,NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN,"InChI=1S/C10H17N5O6/c11-1-5(16)10(9(20)21,6(17)2-12)15(7(18)3-13)8(19)4-14/h1-4,11-14H2,(H,20,21)",pKaH1,3.1,20,"C=0.005, concentration constants",E3bg,Approximate,G22,,,"glycine, tetraglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3178,NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN,"InChI=1S/C10H17N5O6/c11-1-5(16)10(9(20)21,6(17)2-12)15(7(18)3-13)8(19)4-14/h1-4,11-14H2,(H,20,21)",pKa1,8.02,20,"C=0.005, concentration constants",E3bg,Approximate,G22,,,"glycine, tetraglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3178,NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN,"InChI=1S/C10H17N5O6/c11-1-5(16)10(9(20)21,6(17)2-12)15(7(18)3-13)8(19)4-14/h1-4,11-14H2,(H,20,21)",pKaH1,3.05,not_stated,"C=0.005, concentration constants",E3b,Uncertain,S80,,,"glycine, tetraglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3178,NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN,"InChI=1S/C10H17N5O6/c11-1-5(16)10(9(20)21,6(17)2-12)15(7(18)3-13)8(19)4-14/h1-4,11-14H2,(H,20,21)",pKa1,7.7,not_stated,"C=0.005, concentration constants",E3b,Uncertain,S80,,,"glycine, tetraglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3179,CC(C)[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1",pKaH1,3.23,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"glycine, L-valyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3179,CC(C)[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1",pKa1,8,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"glycine, L-valyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3179,CC(C)[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1",pKa1,8.02,25,"I=0.16(KNO3), ""mixed"" constant",E3bg,Approximate,M18,,,"glycine, L-valyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3179,CC(C)[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1",pKaH1,3.23,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Uncertain,M49,,,"glycine, L-valyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3179,CC(C)[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1",pKa1,7.53,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Uncertain,M49,,,"glycine, L-valyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3180,NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1,"InChI=1S/C11H15N3O2/c12-9(11(16)14-7-10(13)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H2,13,15)(H,14,16)/t9-/m0/s1",pKaH1,6.72,,No details,E3b,Uncertain,M38,,,"Glycine amide, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3181,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.83,20,C=0.025,E3bg,Approximate,G22,,,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3181,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.64,25,"C=0.05, as hydrochloride",E3bh,Approximate,E24,,,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3181,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.655,,No details,,Uncertain,S47,,,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3182,COC(=O)CN,"InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3",pKaH1,7.73,20.1,"C=0.04, as hydrochloride",E3bh,Approximate,E5,,,Glycine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3182,COC(=O)CN,"InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3",pKaH1,7.59,25,"C=0.04, as hydrochloride",E3bh,Approximate,E5,,,Glycine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3182,COC(=O)CN,"InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3",pKaH1,7.44,30,"C=0.04, as hydrochloride",E3bh,Approximate,E5,,,Glycine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3186,CCOC(=O)CNC(=O)CN,"InChI=1S/C6H12N2O3/c1-2-11-6(10)4-8-5(9)3-7/h2-4,7H2,1H3,(H,8,9)",pKaH1,7.75,25,"C=0.01, as hydrochloride",E3bg,Approximate,D11,,,"Glycine, glycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3186,CCOC(=O)CNC(=O)CN,"InChI=1S/C6H12N2O3/c1-2-11-6(10)4-8-5(9)3-7/h2-4,7H2,1H3,(H,8,9)",pKaH1,7.68,25.2,"C=0.04, as hydrochloride",E3bh,Approximate,E5,,,"Glycine, glycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3186,CCOC(=O)CNC(=O)CN,"InChI=1S/C6H12N2O3/c1-2-11-6(10)4-8-5(9)3-7/h2-4,7H2,1H3,(H,8,9)",pKaH1,7.71,25,"C=0.006.0.008, I=0.008 to 0.5","E3ah, D3, R4",Approximate,N19,,,"Glycine, glycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3186,CCOC(=O)CNC(=O)CN,"InChI=1S/C6H12N2O3/c1-2-11-6(10)4-8-5(9)3-7/h2-4,7H2,1H3,(H,8,9)",pKaH1,7.92,20,C=0.025,E3bg,Approximate,G22,,,"Glycine, glycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3186,CCOC(=O)CNC(=O)CN,"InChI=1S/C6H12N2O3/c1-2-11-6(10)4-8-5(9)3-7/h2-4,7H2,1H3,(H,8,9)",pKaH1,7.76,25,"I=0.16(KNO3), ""mixed"" constant",E3bg,Approximate,M18,,,"Glycine, glycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3187,CCOC(=O)CNC(=O)CNC(=O)CN,"InChI=1S/C8H15N3O4/c1-2-15-8(14)5-11-7(13)4-10-6(12)3-9/h2-5,9H2,1H3,(H,10,12)(H,11,13)",pKaH1,7.91,20,C=0.025,E3bg,Approximate,G22,,,"Glycine, glycylglycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3188,CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CN,"InChI=1S/C10H18N4O5/c1-2-19-10(18)6-14-9(17)5-13-8(16)4-12-7(15)3-11/h2-6,11H2,1H3,(H,12,15)(H,13,16)(H,14,17)",pKaH1,7.81,20,C=0.025,E3bg,Approximate,G22,,,"Glycine, glycylglycylglycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3190,NC(N)=NCC(=O)O,"InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)",pKaH1,2.82,25,C=0.02,E3bh,Approximate,F2,,,Guanidinoacetic acid,['manual_inconsistent'],1,,perrin,,AH,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,6.05,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.12,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,6.08,27,"I=0.15(NaClO4), ""mixed' constants",E3bg,Approximate,B110,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.12,27,"I=0.15(NaClO4), ""mixed' constants",E3bg,Approximate,B110,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKaH1,2.14,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01M DCl in D2O as 1.70",E3bg,Uncertain,B110,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,AH,,D2O -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,6.65,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01M DCl in D2O as 1.70",E3bg,Approximate,B110,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,,D2O -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.83,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01M DCl in D2O as 1.70",E3bg,Approximate,B110,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,,D2O -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKaH1,1.81,25,"I=0.11, ""mixed"" constants",E3bg,Approximate,B110,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,6.11,25,"I=0.11, ""mixed"" constants",E3bg,Approximate,B110,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.2,25,"I=0.11, ""mixed"" constants",E3bg,Approximate,B110,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,5.97,30,"C=0.01, as monohydrochloride",E3bh,Approximate,L30,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.2,30,"C=0.01, as monohydrochloride",E3bh,Approximate,L30,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKaH1,1.76,25,"C=0.01, as monohydrochloride",E3bg,Uncertain,L11,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,5.96,25,"C=0.01, as monohydrochloride",E3bg,Approximate,L11,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.2,25,"C=0.01, as monohydrochloride",E3bg,Approximate,L11,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKaH1,1.82,20,"C=0.1, as hydrochloride, ""mixed"" constant, approx",E3bg,Approximate,A14,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,6.04,20,"C=0.01, as hydrochloride",E3bg,Approximate,A14,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.24,20,"C=0.01, as hydrochloride",E3bg,Approximate,A14,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,6.12,25,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.17,25,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKaH1,1.9,0,"C=0.04, as dihydrochloride, ""mixed"" constants",E3bh,Uncertain,S14,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,6.5,0,"C=0.04, as dihydrochloride, ""mixed"" constants",E3bh,Approximate,S14,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,0 (assumed), -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.75,0,"C=0.04, as dihydrochloride, ""mixed"" constants",E3bh,Approximate,S14,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,0 (assumed), -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKaH1,1.82,25,"C=0.04, as dihydrochloride, ""mixed"" constants",E3bh,Approximate,S14,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,6.04,25,"C=0.04, as dihydrochloride, ""mixed"" constants",E3bh,Approximate,S14,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.12,25,"C=0.04, as dihydrochloride, ""mixed"" constants",E3bh,Approximate,S14,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKaH1,1.8,25,I=0.02 to 1.9,"E3c, R2a",Approximate,K24,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,6.04,25,I=0.02 to 1.9,"E3c, R2a",Approximate,K24,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, -perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.33,25,I=0.02 to 1.9,"E3c, R2a",Approximate,K24,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, -perrin3192,CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1",pKa1,7.08,25,"I=0.16, ""mixed"" constant",E3bg,Approximate,M20,,,"L-Histidine, N-acetyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin3194,Cn1cnc(C[C@H](NC(=O)CCN)C(=O)O)c1,"InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1",pKaH2,2.64,25,"I=0.16, insufficient details",,,D30,,,"histidine, β-alanyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3194,Cn1cnc(C[C@H](NC(=O)CCN)C(=O)O)c1,"InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1",pKaH1,7.04,25,"I=0.16, insufficient details",,,D30,,,"histidine, β-alanyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3194,Cn1cnc(C[C@H](NC(=O)CCN)C(=O)O)c1,"InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1",pKa1,9.49,25,"I=0.16, insufficient details",,,D30,,,"histidine, β-alanyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3195,N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",pKaH1,2.45,38,"0.1 (KCl), ""mixed"" constants",E3bh,Uncertain,G55,,,"histidine, α-aspartyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin3195,N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",pKa1,3.02,38,"0.1 (KCl), ""mixed"" constants",E3bh,Uncertain,G55,,,"histidine, α-aspartyl-",['manual_inconsistent'],1,,perrin,,A,, -perrin3195,N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",pKa2,6.82,38,"0.1 (KCl), ""mixed"" constants",E3bh,Uncertain,G55,,,"histidine, α-aspartyl-",['manual_inconsistent'],1,,perrin,,A,, -perrin3195,N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",pKa3,7.98,38,"0.1 (KCl), ""mixed"" constants",E3bh,Uncertain,G55,,,"histidine, α-aspartyl-",['manual_inconsistent'],1,,perrin,,A,, -perrin3196,N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O,"InChI=1S/C10H14N4O5/c11-6(9(16)17)2-8(15)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1",pKaH2,1.93,38,"0.1 (KCl), ""mixed"" constants",E3bh,Uncertain,G55,,,"histidine, β-aspartyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin3196,N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O,"InChI=1S/C10H14N4O5/c11-6(9(16)17)2-8(15)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1",pKaH1,2.95,38,"0.1 (KCl), ""mixed"" constants",E3bh,Uncertain,G55,,,"histidine, β-aspartyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin3196,N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O,"InChI=1S/C10H14N4O5/c11-6(9(16)17)2-8(15)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1",pKa1,6.93,38,"0.1 (KCl), ""mixed"" constants",E3bh,Uncertain,G55,,,"histidine, β-aspartyl-",['manual_inconsistent'],1,,perrin,,A,, -perrin3196,N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O,"InChI=1S/C10H14N4O5/c11-6(9(16)17)2-8(15)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1",pKa2,8.72,38,"0.1 (KCl), ""mixed"" constants",E3bh,Uncertain,G55,,,"histidine, β-aspartyl-",['manual_inconsistent'],1,,perrin,,A,, -perrin3197,N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O,"InChI=1S/C6H7I2N3O2/c7-4-3(10-6(8)11-4)1-2(9)5(12)13/h2H,1,9H2,(H,10,11)(H,12,13)/t2-/m0/s1",pKaH1,2.72,25,"C=0.1, ""mixed"" constants",E3bg,Approximate,B139,,,"histidine, 2,5-diiodo-",['manual_inconsistent'],1,,perrin,,AH,, -perrin3197,N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O,"InChI=1S/C6H7I2N3O2/c7-4-3(10-6(8)11-4)1-2(9)5(12)13/h2H,1,9H2,(H,10,11)(H,12,13)/t2-/m0/s1",pKa1,8.18,25,"C=0.1, ""mixed"" constants",E3bg,Approximate,B139,,,"histidine, 2,5-diiodo-",['manual_inconsistent'],1,,perrin,,A,, -perrin3197,N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O,"InChI=1S/C6H7I2N3O2/c7-4-3(10-6(8)11-4)1-2(9)5(12)13/h2H,1,9H2,(H,10,11)(H,12,13)/t2-/m0/s1",pKa2,9.76,25,"C=0.1, ""mixed"" constants",E3bg,Approximate,B139,,,"histidine, 2,5-diiodo-",['manual_inconsistent'],1,,perrin,,A,, -perrin3198,NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1",pKaH1,6.79,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,M20,,,"L-Histidine, glycyl-",['manual_inconsistent'],1,,perrin,,AH,, -perrin3198,NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1",pKa1,8.2,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,M20,,,"L-Histidine, glycyl-",['manual_inconsistent'],1,,perrin,,A,, -perrin3200,N[C@@H](Cc1cnc(I)[nH]1)C(=O)O,"InChI=1S/C6H8IN3O2/c7-6-9-2-3(10-6)1-4(8)5(11)12/h2,4H,1,8H2,(H,9,10)(H,11,12)/t4-/m0/s1",pKaH2,1.65,25,"C=0.1, ""mixed"" constants",E3bg,Uncertain,B139,," Note from transcription: Naming for “Histidine, 2 (or 5)-iodo-”","histidine, 2(5)-iodo-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3200,N[C@@H](Cc1cnc(I)[nH]1)C(=O)O,"InChI=1S/C6H8IN3O2/c7-6-9-2-3(10-6)1-4(8)5(11)12/h2,4H,1,8H2,(H,9,10)(H,11,12)/t4-/m0/s1",pKaH1,4.18,25,"C=0.1, ""mixed"" constants",E3bg,Uncertain,B139,," Note from transcription: Naming for “Histidine, 2 (or 5)-iodo-”","histidine, 2(5)-iodo-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3200,N[C@@H](Cc1cnc(I)[nH]1)C(=O)O,"InChI=1S/C6H8IN3O2/c7-6-9-2-3(10-6)1-4(8)5(11)12/h2,4H,1,8H2,(H,9,10)(H,11,12)/t4-/m0/s1",pKa1,8.62,25,"C=0.1, ""mixed"" constants",E3bg,Approximate,B139,," Note from transcription: Naming for “Histidine, 2 (or 5)-iodo-”","histidine, 2(5)-iodo-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,25 (assumed), -perrin3200,N[C@@H](Cc1cnc(I)[nH]1)C(=O)O,"InChI=1S/C6H8IN3O2/c7-6-9-2-3(10-6)1-4(8)5(11)12/h2,4H,1,8H2,(H,9,10)(H,11,12)/t4-/m0/s1",pKa2,12.4,25,"C=0.1, ""mixed"" constants",E3bg,Approximate,B139,," Note from transcription: Naming for “Histidine, 2 (or 5)-iodo-”","histidine, 2(5)-iodo-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,25 (assumed), -perrin3201,N[C@@H](Cc1c[nH]c(S)n1)C(=O)O,"InChI=1S/C6H9N3O2S/c7-4(5(10)11)1-3-2-8-6(12)9-3/h2,4H,1,7H2,(H,10,11)(H2,8,9,12)/t4-/m0/s1",pKaH1,1.84,25,"C=0.03, indigo carmine electrode for K1",E3bh,Uncertain,R17,,,"histidine, 2-mercapto-",['manual_inconsistent'],1,,perrin,,AH,, -perrin3201,N[C@@H](Cc1c[nH]c(S)n1)C(=O)O,"InChI=1S/C6H9N3O2S/c7-4(5(10)11)1-3-2-8-6(12)9-3/h2,4H,1,7H2,(H,10,11)(H2,8,9,12)/t4-/m0/s1",pKa1,8.47,25,"C=0.03, indigo carmine electrode for K1",E3bh,Uncertain,R17,,,"histidine, 2-mercapto-",['manual_inconsistent'],1,,perrin,,A,, -perrin3201,N[C@@H](Cc1c[nH]c(S)n1)C(=O)O,"InChI=1S/C6H9N3O2S/c7-4(5(10)11)1-3-2-8-6(12)9-3/h2,4H,1,7H2,(H,10,11)(H2,8,9,12)/t4-/m0/s1",pKa2,11.4,25,"C=0.03, indigo carmine electrode for K1",E3bh,Uncertain,R17,,,"histidine, 2-mercapto-",['manual_inconsistent'],1,,perrin,,A,, -perrin3204,NC(=O)[C@@H](N)Cc1c[nH]cn1,"InChI=1S/C6H10N4O/c7-5(6(8)11)1-4-2-9-3-10-4/h2-3,5H,1,7H2,(H2,8,11)(H,9,10)/t5-/m0/s1",pKaH1,7.64,,"I=0.2, ""mixed"" constants",E3bg,Uncertain,C19,,,Histidine amide,['manual_inconsistent'],1,,perrin,,AH,, -perrin3204,NC(=O)[C@@H](N)Cc1c[nH]cn1,"InChI=1S/C6H10N4O/c7-5(6(8)11)1-4-2-9-3-10-4/h2-3,5H,1,7H2,(H2,8,11)(H,9,10)/t5-/m0/s1",pKaH2,5.78,,"I=0.2, ""mixed"" constants",E3bg,Uncertain,C19,,,Histidine amide,['manual_inconsistent'],1,,perrin,,AH,, -perrin3205,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,7.33,25,"I=0.15 to 0.25, ""mixed"" constants",E3bg,Uncertain,L38,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin,,AH,, -perrin3205,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.38,25,"I=0.15 to 0.25, ""mixed"" constants",E3bg,Uncertain,L38,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin,,AH,, -perrin3206,N[C@@H](CCS)C(=O)O,"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1",pKaH1,2.222,25,"C=0.015, ""mixed"" constants",E3bg,Approximate,R40,,,Homocysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3206,N[C@@H](CCS)C(=O)O,"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1",pKa1,8.87,25,"C=0.015, ""mixed"" constants",E3bg,Approximate,R40,,,Homocysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3206,N[C@@H](CCS)C(=O)O,"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1",pKa2,10.86,25,"C=0.015, ""mixed"" constants",E3bg,Approximate,R40,,,Homocysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3207,N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1",pKaH2,1.593,25,"C=0.009, in 0.1M HCl, titrated with 0.1M ""mixed"" constants",,Uncertain,R40,,,Homocystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3207,N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1",pKaH1,2.537,25,"C=0.009, in 0.1M HCl, titrated with 0.1M ""mixed"" constants",,Approximate,R40,,,Homocystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25 (assumed), -perrin3207,N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1",pKa1,8.523,25,"C=0.009, in 0.1M HCl, titrated with 0.1M ""mixed"" constants",,Approximate,R40,,,Homocystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), -perrin3207,N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1",pKa2,9.437,25,"C=0.009, in 0.1M HCl, titrated with 0.1M ""mixed"" constants",,Approximate,R40,,,Homocystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), -perrin3209,O=C(O)C(O)Cn1ccnc1,"InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)",pKaH1,2.96,30,C=0.01,E3bh,Approximate,L30,,,Imidazolelactic acid,['manual_inconsistent'],1,,perrin,,AH,, -perrin3209,O=C(O)C(O)Cn1ccnc1,"InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)",pKa1,7.35,30,C=0.01,E3bh,Approximate,L30,,,Imidazolelactic acid,['manual_inconsistent'],1,,perrin,,A,, -perrin3210,O=C(O)CCCc1c[nH]cn1,"InChI=1S/C7H10N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h4-5H,1-3H2,(H,8,9)(H,10,11)",pKaH1,4.26,26,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,B137,,,4-(4-Imidazolyl)-butyric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3210,O=C(O)CCCc1c[nH]cn1,"InChI=1S/C7H10N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h4-5H,1-3H2,(H,8,9)(H,10,11)",pKa1,7.62,26,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,B137,,,4-(4-Imidazolyl)-butyric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3210,O=C(O)CCCc1c[nH]cn1,"InChI=1S/C7H10N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h4-5H,1-3H2,(H,8,9)(H,10,11)",pKaH1,4.43,60,"I=0.1 (KCl), ""mixed"" constants",E3bg,Uncertain,B137,,,4-(4-Imidazolyl)-butyric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3210,O=C(O)CCCc1c[nH]cn1,"InChI=1S/C7H10N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h4-5H,1-3H2,(H,8,9)(H,10,11)",pKa1,7,60,"I=0.1 (KCl), ""mixed"" constants",E3bg,Uncertain,B137,,,4-(4-Imidazolyl)-butyric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3211,NC(=O)[C@@H](N)CC(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1",pKa1,7.95,,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,Isoasparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3211,NC(=O)[C@@H](N)CC(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1",pKaH1,2.97,,"C~0.05, “mixed” constant",E3bh,Uncertain,M35,,,Isoasparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3211,NC(=O)[C@@H](N)CC(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1",pKa1,8.02,,"C~0.05, “mixed” constant",E3bh,Uncertain,M35,,,Isoasparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3213,NC(=O)C(N)CCC(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)",pKa1,7.88,not_stated,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,Isoglutamine,['manual_inconsistent'],1,,perrin,,A,, -perrin3213,NC(=O)C(N)CCC(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)",pKaH1,3.81,25,"C~0.003, “mixed” constant",E3bh,Uncertain,M35,,,Isoglutamine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3213,NC(=O)C(N)CCC(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)",pKa1,7.88,25,"C~0.003, “mixed” constant",E3bh,Uncertain,M35,,,Isoglutamine,['manual_inconsistent'],1,,perrin,,A,, -perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKaH1,2.365,1,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,10.46,1,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKaH1,2.338,12.5,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,10.1,12.5,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKaH1,2.318,25,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,9.758,25,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKaH1,2.317,37.5,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,9.439,37.5,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKaH1,2.332,50,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,9.157,50,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKaH1,2.3,25,C=0.04,E3bh,Approximate,K34,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,9.74,25,C=0.04,E3bh,Approximate,K34,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3215,CC[C@H](C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,7-/m0/s1",pKa1,8,25,C=0.02,E3bg,Approximate,P19,,,"isoleucine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3216,NCC(O)C(=O)O,"InChI=1S/C3H7NO3/c4-1-2(5)3(6)7/h2,5H,1,4H2,(H,6,7)",pKaH1,2.72,25,C=0.04,E3bh,Approximate,E25,,,Isoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3216,NCC(O)C(=O)O,"InChI=1S/C3H7NO3/c4-1-2(5)3(6)7/h2,5H,1,4H2,(H,6,7)",pKa1,9.33,25,C=0.04,E3bh,Approximate,E25,,,Isoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKaH1,2.383,1,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,10.454,1,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKaH1,2.348,12.5,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,10.095,12.5,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKaH1,2.328,25,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,9.744,25,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKaH1,2.327,37.5,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,9.434,37.5,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKaH1,2.333,50,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,9.142,50,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKaH1,2.39,25,I=0.005,E3bg,Approximate,D10,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,9.74,25,I=0.005,E3bg,Approximate,D10,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,9.68,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,9.74,25,C=0.01,E3b,Approximate,D25,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.1532,5,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.1586,10,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.1633,15,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.1688,20,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.18,25,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.1897,30,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.1998,35,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.212,40,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.2258,45,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.2412,50,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.1,20,C=0.005,E3bg,Approximate,D36,,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKa1,8.41,20,C=0.005,E3bg,Approximate,D36,,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.18,,No details,,,S47,,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKa1,8.29,,No details,,,S47,,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKa1,8.17,,C=0.02,E3bg,Approximate,P19,,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3221,CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O,"InChI=1S/C9H18N2O4/c1-5(2)3-7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6-,7-/m0/s1",pKaH1,3.08,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"L-Leucine, L-seryl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3221,CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O,"InChI=1S/C9H18N2O4/c1-5(2)3-7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6-,7-/m0/s1",pKa1,7.45,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"L-Leucine, L-seryl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3222,CC(C[C@H](N)C(=O)O)C(F)(F)F,"InChI=1S/C6H10F3NO2/c1-3(6(7,8)9)2-4(10)5(11)12/h3-4H,2,10H2,1H3,(H,11,12)/t3?,4-/m0/s1",pKaH1,2.045,25,I=0.04,E1cg,Approximate,W5,,,"leucine, 5,5,5-trifluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3222,CC(C[C@H](N)C(=O)O)C(F)(F)F,"InChI=1S/C6H10F3NO2/c1-3(6(7,8)9)2-4(10)5(11)12/h3-4H,2,10H2,1H3,(H,11,12)/t3?,4-/m0/s1",pKa1,8.947,25,I=0.04,E1cg,Reliable,W5,,,"leucine, 5,5,5-trifluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), -perrin3223,CC(C)C[C@H](N)C(N)=O,"InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1",pKaH1,7.8,25,I=0.01,E3bg,Approximate,D10,, Other measurement: C19,Leucine amide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3224,CCOC(=O)[C@@H](N)CC(C)C,"InChI=1S/C8H17NO2/c1-4-11-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3/t7-/m0/s1",pKaH1,7.57,25,"C=0.022, as hydrochloride",E3bh,Approximate,E5,,,Leucine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3225,NC(N)=NCCOP(=O)(O)OC[C@H](N)C(=O)O,"InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1",pKaH1,~2,20,,E3bg,Uncertain,B39,,,Lombricine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3225,NC(N)=NCCOP(=O)(O)OC[C@H](N)C(=O)O,"InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1",pKa1,8.9,20,,E3bg,Uncertain,B39,,,Lombricine,['manual_inconsistent'],1,,perrin,,A,, -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,10.26,0,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,11.83,0,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,9.95,10,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,11.46,10,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,9.53,25,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,10.94,25,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,9.26,35,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,10.63,35,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH2,2.12,20,"C=0.01, as dihydrochloride",E3bg,Uncertain,A14,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,9.24,20,"C=0.01, as dihydrochloride",E3bg,Approximate,A14,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,20 (assumed), -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,10.78,20,"C=0.01, as dihydrochloride",E3bg,Approximate,A14,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,20 (assumed), -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH2,2.16,,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,E22,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,9.18,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,10.79,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH2,2.15,25,D-isomer,E3bg,Approximate,E22,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25 (assumed), -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,9.16,25,D-isomer,E3bg,Approximate,E22,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25 (assumed), -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,10.81,25,D-isomer,E3bg,Approximate,E22,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH2,2.18,25,"C=0.04, as dihydrochloride, ""mixed"" constant",E3bh,Approximate,S14,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,8.95,25,"C=0.04, as dihydrochloride, ""mixed"" constant",E3bh,Approximate,S14,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,10.53,25,"C=0.04, as dihydrochloride, ""mixed"" constant",E3bh,Approximate,S14,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH2,2.18,25,No details,,,C43,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,8.95,25,No details,,,C43,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,10.53,25,No details,,,C43,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.1,25,"I=0.15, ""mixed"" constant",E3bg,Approximate,L41,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.17,20,I=0.15,E3bg,Approximate,H38,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.2,20,I=0.15,E3bg,Approximate,H38,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.22,25,C=0.04,E3bh,Approximate,E25,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.27,25,C=0.04,E3bh,Approximate,E25,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.17,20,C=0.01,E3bg,Uncertain,A12,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.37,20,C=0.01,E3bg,Approximate,A12,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.13,10,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.73,10,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.125,25,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.28,25,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.125,30,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.15,30,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.12,40,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,8.92,40,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3231,CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O,"InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1",pKaH1,3.2,,,,,B98,,,"L-Methionine, L-methionyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3231,CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O,"InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1",pKa1,7.5,,,,,B98,,,"L-Methionine, L-methionyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3232,CSCC[C@H](N)C(N)=O,"InChI=1S/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/t4-/m0/s1",pKaH1,7.53,,"I=0.2, “mixed” constant",E3bg,Uncertain,C19,,,Methionine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKaH1,2.394,1,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa1,10.546,1,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKaH1,2.356,12.5,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa1,10.19,12.5,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKaH1,2.335,25,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa1,9.834,25,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKaH1,2.324,37.5,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa1,9.513,37.5,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKaH1,2.328,50,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa1,9.224,50,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKaH1,2.33,25,C=0.04,E3bh,Approximate,K34,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa1,9.82,25,C=0.04,E3bh,Approximate,K34,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKaH1,2.24,20,C=0.0013,E3bg,Uncertain,A12,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa1,9.97,20,C=0.0013,E3bg,Approximate,A12,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3237,N[C@@H](CCCC(F)(F)F)C(=O)O,"InChI=1S/C6H10F3NO2/c7-6(8,9)3-1-2-4(10)5(11)12/h4H,1-3,10H2,(H,11,12)/t4-/m0/s1",pKaH1,2.16,25,I=0.02 to 0.03,E1cg,Approximate,W5,,,"Norleucine, 6,6,6-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3237,N[C@@H](CCCC(F)(F)F)C(=O)O,"InChI=1S/C6H10F3NO2/c7-6(8,9)3-1-2-4(10)5(11)12/h4H,1-3,10H2,(H,11,12)/t4-/m0/s1",pKa1,9.463,25,I=0.02 to 0.03,E1cg,Reliable,W5,,,"Norleucine, 6,6,6-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.376,1,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,10.508,1,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.34,12.5,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,10.154,12.5,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.318,25,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.808,25,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.309,37.5,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.49,37.5,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.313,50,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.198,50,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.3,25,"For calculation of thermodynamic quantities from these results, C=0.04 see ref. C45",E3bh,Approximate,S12,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.78,25,"For calculation of thermodynamic quantities from these results, C=0.04 see ref. C45",E3bh,Approximate,S12,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3239,N[C@@H](CCC(F)(F)F)C(=O)O,"InChI=1S/C5H8F3NO2/c6-5(7,8)2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1",pKaH1,2.04,25,I=0.05,E1cg,Approximate,W5,,,"5,5,5-trifluoro- Norvaline","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3239,N[C@@H](CCC(F)(F)F)C(=O)O,"InChI=1S/C5H8F3NO2/c6-5(7,8)2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1",pKa1,8.916,25,I=0.05,E1cg,Reliable,W5,,,"5,5,5-trifluoro- Norvaline","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3241,NCCC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKaH1,1.705,25,"C=0.0435, as hydrochloride, ""mixed"" constants",E1a,Reliable,B26,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3241,NCCC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa1,8.69,25,"C=0.0435, as hydrochloride, ""mixed"" constants",E1a,Reliable,B26,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3241,NCCC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa2,10.755,25,"C=0.0435, as hydrochloride, ""mixed"" constants",E1a,Reliable,B26,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3241,NCCC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa1,8.66,20,"C=0.01, as hydrobromide",E3bg,Approximate,A14,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3241,NCCC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa2,10.79,20,"C=0.01, as hydrobromide",E3bg,Approximate,A14,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3241,NCCC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKaH1,1.94,25,"C=0.0435, as hydrochloride, ""mixed"" constants",E3bh,Approximate,S15,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3241,NCCC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa1,8.65,25,"C=0.0435, as hydrochloride, ""mixed"" constants",E3bh,Approximate,S15,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3241,NCCC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa2,10.76,25,"C=0.0435, as hydrochloride, ""mixed"" constants",E3bh,Approximate,S15,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3242,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKa1,9.18,25,"I=0.05 to 0.20, C=4x10-3","E3bg, R4",Approximate,A60,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3242,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKaH1,2.58,25,"I=0.05 to 0.20, C=4x10-3",E3bh,Uncertain,M51,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3242,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKa1,9.24,25,"I=0.05 to 0.20, C=4x10-3",E3bh,Approximate,M51,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3242,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKaH1,2.01,20,C=0.01,E3bg,Uncertain,A12,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3242,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKa1,9.34,20,C=0.01,E3bg,Approximate,A12,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3242,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKaH1,2.16,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,N22,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3242,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKa1,9.15,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,N22,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3242,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKa1,9.13,25,Insufficient details,E3dg,Uncertain,L37,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3242,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKaH1,2.02,25,"I=0.11 (mainly NaClO4), concentration constant, -log f+/- taken = 0.10, C=0.05",O4,Approximate,H67,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3242,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKaH1,2.56,25,"As above, but in D2O, taking pK of thymol blue in D2O=2.05",O4,Approximate,H67,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,D2O -perrin3243,N[C@@H](Cc1ccccc1Cl)C(=O)O,"InChI=1S/C9H10ClNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKaH1,2.23,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,N22,,,"phenylalanine, o-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3243,N[C@@H](Cc1ccccc1Cl)C(=O)O,"InChI=1S/C9H10ClNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKa1,8.94,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,N22,,,"phenylalanine, o-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24.4 (assumed), -perrin3244,N[C@@H](Cc1cccc(Cl)c1)C(=O)O,"InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKaH1,2.17,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,N22,,,"phenylalanine, m-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3244,N[C@@H](Cc1cccc(Cl)c1)C(=O)O,"InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKa1,8.91,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,N22,,,"phenylalanine, m-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24.4 (assumed), -perrin3245,N[C@@H](Cc1ccc(Cl)cc1)C(=O)O,"InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKaH1,2.08,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,N22,,,"phenylalanine, p-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3245,N[C@@H](Cc1ccc(Cl)cc1)C(=O)O,"InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKa1,8.96,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,N22,,,"phenylalanine, p-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24.4 (assumed), -perrin3246,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",pKaH2,2.32,25,C=0.02,E3bh,Uncertain,M51,,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3246,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",pKaH1,8.72,25,C=0.02,E3bh,Uncertain,M51,,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3246,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",pKa1,9.96,25,C=0.02,E3bh,Uncertain,M51,,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), -perrin3246,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",pKa2,11.79,25,C=0.02,E3bh,Uncertain,M51,,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), -perrin3246,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",pKaH1,9.19,,No details,,Uncertain,S71,,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3246,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",pKa1,10.24,,No details,,Uncertain,S71,,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3247,N[C@@H](Cc1ccccc1F)C(=O)O,"InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKaH1,2.12,24,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,B55,,,"phenylalanine, o-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1, -perrin3247,N[C@@H](Cc1ccccc1F)C(=O)O,"InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKa1,9.01,24,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B55,,,"phenylalanine, o-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24+1, -perrin3248,N[C@@H](Cc1cccc(F)c1)C(=O)O,"InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKaH1,2.1,24,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,B55,,,"phenylalanine, m-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1, -perrin3248,N[C@@H](Cc1cccc(F)c1)C(=O)O,"InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKa1,8.98,24,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B55,,,"phenylalanine, m-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24+1, -perrin3249,N[C@@H](Cc1ccc(F)cc1)C(=O)O,"InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKaH1,2.13,24,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,B55,,,"phenylalanine, p-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1, -perrin3249,N[C@@H](Cc1ccc(F)cc1)C(=O)O,"InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKa1,9.05,24,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B55,,,"phenylalanine, p-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24+1, -perrin3250,COc1ccc(C[C@H](N)C(=O)O)c(F)c1,"InChI=1S/C10H12FNO3/c1-15-7-3-2-6(8(11)5-7)4-9(12)10(13)14/h2-3,5,9H,4,12H2,1H3,(H,13,14)/t9-/m0/s1",pKaH1,2.12,23,I=0.1(NaCl),E3bg,Uncertain,B56,,,"phenylalanine, 2-fluoro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3250,COc1ccc(C[C@H](N)C(=O)O)c(F)c1,"InChI=1S/C10H12FNO3/c1-15-7-3-2-6(8(11)5-7)4-9(12)10(13)14/h2-3,5,9H,4,12H2,1H3,(H,13,14)/t9-/m0/s1",pKa1,9.03,23,I=0.1(NaCl),E3bg,Uncertain,B56,,,"phenylalanine, 2-fluoro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3251,NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1",pKaH1,3.12,25,"I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B63,,,"phenylalanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3251,NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1",pKa1,8.17,25,"I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B63,,,"phenylalanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3251,NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1",pKa1,8.32,25,C=0.02,E3bg,Approximate,P19,,,"phenylalanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3252,C[C@](N)(Cc1ccccc1)C(=O)O,"InChI=1S/C10H13NO2/c1-10(11,9(12)13)7-8-5-3-2-4-6-8/h2-6H,7,11H2,1H3,(H,12,13)/t10-/m0/s1",pKa1,9.57,,No details,,Uncertain,S71,,,"phenylalanine, α-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3253,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1",pKa1,9.12,,No details,,Uncertain,S71,,,"phenylalanine, α-methyl-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3253,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1",pKa2,10.61,,No details,,Uncertain,S71,,,"phenylalanine, α-methyl-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3254,N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O,"InChI=1S/C9H12N2O4S/c10-8(9(12)13)5-6-1-3-7(4-2-6)16(11,14)15/h1-4,8H,5,10H2,(H,12,13)(H2,11,14,15)/t8-/m0/s1",pKaH1,1.99,,"C=0.01-0.02, I=0.1(NaCl), “mixed” constants",E3bg,Uncertain,N22,,,"phenylalanine, p-sulphamyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3254,N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O,"InChI=1S/C9H12N2O4S/c10-8(9(12)13)5-6-1-3-7(4-2-6)16(11,14)15/h1-4,8H,5,10H2,(H,12,13)(H2,11,14,15)/t8-/m0/s1",pKa1,8.64,,"C=0.01-0.02, I=0.1(NaCl), “mixed” constants",E3bg,Approximate,N22,,,"phenylalanine, p-sulphamyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3254,N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O,"InChI=1S/C9H12N2O4S/c10-8(9(12)13)5-6-1-3-7(4-2-6)16(11,14)15/h1-4,8H,5,10H2,(H,12,13)(H2,11,14,15)/t8-/m0/s1",pKa2,10.26,,"C=0.01-0.02, I=0.1(NaCl), “mixed” constants",E3bg,Approximate,N22,,,"phenylalanine, p-sulphamyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3255,NC(=O)[C@@H](N)Cc1ccccc1,"InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1",pKaH1,7.22,25,"I=0.05 to 0.20, C=0.004","E3bg, R4",Approximate,A60,,,Phenylalanine amide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3255,NC(=O)[C@@H](N)Cc1ccccc1,"InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1",pKaH1,7.45,,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,Phenylalanine amide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3256,NC(=NO)C(N)Cc1ccccc1,"InChI=1S/C9H13N3O/c10-8(9(11)12-13)6-7-4-2-1-3-5-7/h1-5,8,13H,6,10H2,(H2,11,12)",pKaH1,7.06,25,"I=0.05 to 0.20, C=0.004","E3bg, R4",Approximate,A60,,,"dL-Phenylalanine, amidoxime-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3257,NNC(=O)C(N)Cc1ccccc1,"InChI=1S/C9H13N3O/c10-8(9(13)12-11)6-7-4-2-1-3-5-7/h1-5,8H,6,10-11H2,(H,12,13)",pKaH1,7.06,25,"I=0.05 to 0.20, C=0.004","E3bg, R4",Approximate,A60,,,"dL-Phenylalanine, hydrazide-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3259,COC(=O)C(N)Cc1ccccc1,"InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3",pKaH1,7,25,"I=0.05 to 0.20, C=0.004","E3bg, R4",Approximate,A60,,,DL-Phenylalanine methyl ester,"['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, -perrin3261,O=P(O)(O)CCCNc1ccccc1,"InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)",pKaH1,2.1,,No details given,,Uncertain,R37,,,Phenylamino-n-propylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3261,O=P(O)(O)CCCNc1ccccc1,"InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)",pKa1,4.25,,No details given,,Uncertain,R37,,,Phenylamino-n-propylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3261,O=P(O)(O)CCCNc1ccccc1,"InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)",pKa2,7.15,,No details given,,Uncertain,R37,,,Phenylamino-n-propylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3262,NC(C(=O)O)c1ccccc1,"InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)",pKaH1,1.83,25,C=4x10-4,O6,Approximate,S41,,,Phenylglycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3262,NC(C(=O)O)c1ccccc1,"InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)",pKa1,4.39,25,C=0.005,E3bg,Approximate,S41,,,Phenylglycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3263,CC(=O)c1cccc(C(N)C(=O)O)c1,"InChI=1S/C10H11NO3/c1-6(12)7-3-2-4-8(5-7)9(11)10(13)14/h2-5,9H,11H2,1H3,(H,13,14)",pKaH1,1.14,25,C=4x10-4,O6,Approximate,S41,,,"phenylglycine, m-acetyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3263,CC(=O)c1cccc(C(N)C(=O)O)c1,"InChI=1S/C10H11NO3/c1-6(12)7-3-2-4-8(5-7)9(11)10(13)14/h2-5,9H,11H2,1H3,(H,13,14)",pKa1,3.93,25,C=0.005,E3bg,Approximate,S41,,,"phenylglycine, m-acetyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3264,NC(C(=O)O)c1cccc(Cl)c1,"InChI=1S/C8H8ClNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)",pKaH1,1.05,25,C=4x10-4,O6,Approximate,S41,,,"phenylglycine, m-chloro-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3264,NC(C(=O)O)c1cccc(Cl)c1,"InChI=1S/C8H8ClNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)",pKa1,3.93,25,C=0.005,E3bg,Approximate,S41,,,"phenylglycine, m-chloro-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3265,NC(C(=O)O)c1ccc(Cl)cc1,"InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)",pKaH1,1.46,25,C=4x10-4,O6,Approximate,S41,,,"phenylglycine, p-chloro-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3265,NC(C(=O)O)c1ccc(Cl)cc1,"InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)",pKa1,4.04,25,C=0.005,E3bg,Approximate,S41,,,"phenylglycine, p-chloro-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3266,N#Cc1cccc(C(N)C(=O)O)c1,"InChI=1S/C9H8N2O2/c10-5-6-2-1-3-7(4-6)8(11)9(12)13/h1-4,8H,11H2,(H,12,13)",pKaH1,0.28,25,C=4x10-4,O6,Approximate,S41,,,"phenylglycine, m-cyano-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3266,N#Cc1cccc(C(N)C(=O)O)c1,"InChI=1S/C9H8N2O2/c10-5-6-2-1-3-7(4-6)8(11)9(12)13/h1-4,8H,11H2,(H,12,13)",pKa1,3.78,25,C=0.005,E3bg,Approximate,S41,,,"phenylglycine, m-cyano-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3267,COc1cccc(C(N)C(=O)O)c1,"InChI=1S/C9H11NO3/c1-13-7-4-2-3-6(5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)",pKaH1,1.68,25,C=4x10-4,O6,Approximate,S41,,,"phenylglycine, m-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3267,COc1cccc(C(N)C(=O)O)c1,"InChI=1S/C9H11NO3/c1-13-7-4-2-3-6(5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)",pKa1,4.135,25,C=0.005,E3bg,Approximate,S41,,,"phenylglycine, m-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3268,COc1ccc(C(N)C(=O)O)cc1,"InChI=1S/C9H11NO3/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)",pKaH1,2.08,25,C=4x10-4,O6,Approximate,S41,,,"phenylglycine, p-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3268,COc1ccc(C(N)C(=O)O)cc1,"InChI=1S/C9H11NO3/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)",pKa1,5.096,25,C=0.005,E3bg,Approximate,S41,,,"phenylglycine, p-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3269,Cc1cccc(C(N)C(=O)O)c1,"InChI=1S/C9H11NO2/c1-6-3-2-4-7(5-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)",pKaH1,1.89,25,C=4x10-4,O6,Approximate,S41,,,"phenylglycine, m-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3269,Cc1cccc(C(N)C(=O)O)c1,"InChI=1S/C9H11NO2/c1-6-3-2-4-7(5-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)",pKa1,4.6,25,C=0.005,E3bg,Approximate,S41,,,"phenylglycine, m-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3270,Cc1ccc(C(N)C(=O)O)cc1,"InChI=1S/C9H11NO2/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)",pKaH1,1.97,25,C=4x10-4,O6,Approximate,S41,,,"phenylglycine, p-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3270,Cc1ccc(C(N)C(=O)O)cc1,"InChI=1S/C9H11NO2/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)",pKa1,4.85,25,C=0.005,E3bg,Approximate,S41,,,"phenylglycine, p-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3271,NC(C(=O)O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C8H8N2O4/c9-7(8(11)12)5-2-1-3-6(4-5)10(13)14/h1-4,7H,9H2,(H,11,12)",pKaH1,0.06,25,C=4x10-4,O6,Approximate,S41,,,"phenylglycine, m-nitro-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3271,NC(C(=O)O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C8H8N2O4/c9-7(8(11)12)5-2-1-3-6(4-5)10(13)14/h1-4,7H,9H2,(H,11,12)",pKa1,3.752,25,C=0.005,E3bg,Approximate,S41,,,"phenylglycine, m-nitro-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3272,CCOC(=O)C(N)c1ccccc1,"InChI=1S/C10H13NO2/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9H,2,11H2,1H3",pKaH1,2.08,25,C=10-4,O6,Approximate,S41,,,Phenylglycine ethyl ester,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3273,CCOC(=O)C(N)c1cccc(C(C)=O)c1,"InChI=1S/C12H15NO3/c1-3-16-12(15)11(13)10-6-4-5-9(7-10)8(2)14/h4-7,11H,3,13H2,1-2H3",pKaH1,1.02,25,C=10-4,O6,Approximate,S41,,,"phenylglycine, m-acetyl- ethyl ester-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3274,CCOC(=O)C(N)c1cccc(Cl)c1,"InChI=1S/C10H12ClNO2/c1-2-14-10(13)9(12)7-4-3-5-8(11)6-7/h3-6,9H,2,12H2,1H3",pKaH1,0.91,25,C=10-4,O6,Approximate,S41,,,"phenylglycine, m-chloro- ethyl ester-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3275,CCOC(=O)C(N)c1ccc(Cl)cc1,"InChI=1S/C10H12ClNO2/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6,9H,2,12H2,1H3",pKaH1,1.39,25,C=10-4,O6,Approximate,S41,,,"phenylglycine, p-chloro- ethyl ester-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3276,CCOC(=O)C(N)c1cccc(C#N)c1,"InChI=1S/C11H12N2O2/c1-2-15-11(14)10(13)9-5-3-4-8(6-9)7-12/h3-6,10H,2,13H2,1H3",pKaH1,0.15,25,C=10-4,O6,Approximate,S41,,,"phenylglycine, m-cyano- ethyl ester-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3277,CCOC(=O)C(N)c1cccc(OC)c1,"InChI=1S/C11H15NO3/c1-3-15-11(13)10(12)8-5-4-6-9(7-8)14-2/h4-7,10H,3,12H2,1-2H3",pKaH1,1.67,25,C=10-4,O6,Approximate,S41,,,"phenylglycine, m-methoxy- ethyl ester-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3278,CCOC(=O)C(N)c1ccc(OC)cc1,"InChI=1S/C11H15NO3/c1-3-15-11(13)10(12)8-4-6-9(14-2)7-5-8/h4-7,10H,3,12H2,1-2H3",pKaH1,2.85,25,C=10-4,O6,Approximate,S41,,,"phenylglycine, p-methoxy- ethyl ester-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3279,CCOC(=O)C(N)c1cccc(C)c1,"InChI=1S/C11H15NO2/c1-3-14-11(13)10(12)9-6-4-5-8(2)7-9/h4-7,10H,3,12H2,1-2H3",pKaH1,2.19,25,C=10-4,O6,Approximate,S41,,,"phenylglycine, m-methyl- ethyl ester-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3280,CCOC(=O)C(N)c1ccc(C)cc1,"InChI=1S/C11H15NO2/c1-3-14-11(13)10(12)9-6-4-8(2)5-7-9/h4-7,10H,3,12H2,1-2H3",pKaH1,2.57,25,C=10-4,O6,Approximate,S41,,,"phenylglycine, p-methyl- ethyl ester-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3281,CCOC(=O)C(N)c1cccc([N+](=O)[O-])c1,"InChI=1S/C10H12N2O4/c1-2-16-10(13)9(11)7-4-3-5-8(6-7)12(14)15/h3-6,9H,2,11H2,1H3",pKaH1,-0.17,25,C=10-4,O6,Approximate,S41,,,"phenylglycine, m-nitro- ethyl ester-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3283,N[C@@H](COP(=O)(O)O)C(=O)O,"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",pKaH1,2.08,25,"C I=0.007, I=0.15, ""mixed"" constants",E3bg,Approximate,O8,,,O-Phosphoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3283,N[C@@H](COP(=O)(O)O)C(=O)O,"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",pKa1,5.65,25,"C I=0.007, I=0.15, ""mixed"" constants",E3bg,Approximate,O8,,,O-Phosphoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3283,N[C@@H](COP(=O)(O)O)C(=O)O,"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",pKa3,9.74,25,"C I=0.007, I=0.15, ""mixed"" constants",E3bg,Approximate,O8,,,O-Phosphoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3283,N[C@@H](COP(=O)(O)O)C(=O)O,"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",pKa1,5.67,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,O-Phosphoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3283,N[C@@H](COP(=O)(O)O)C(=O)O,"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",pKa3,9.69,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,O-Phosphoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKaH1,2.011,1,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKa1,11.296,1,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKaH1,1.964,12.5,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKa1,10.972,12.5,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKaH1,1.952,25,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKa1,10.64,25,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKaH1,1.95,37.5,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKa1,10.342,37.5,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKaH1,1.958,50,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKa1,10.064,50,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKaH1,1.9,20,C=0.01,E3bg,Uncertain,A12,Thermodynamic quantities are derived from the results,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKa1,10.71,20,C=0.01,E3bg,Approximate,A12,Thermodynamic quantities are derived from the results,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3288,C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O,"InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6+/m1/s1",pKaH1,3.04,25,"c approx. 0.03, ""mixed"" constant",E3bh,Uncertain,M35,,,"L-Proline, D-alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3288,C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O,"InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6+/m1/s1",pKa1,8.38,25,"c approx. 0.03, ""mixed"" constant",E3bh,Uncertain,M35,,,"L-Proline, D-alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3289,NCC(=O)N1CCC[C@H]1C(=O)O,"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1",pKa1,8.69,25,Insufficient details,E3bg,Approximate,D11,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3289,NCC(=O)N1CCC[C@H]1C(=O)O,"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1",pKaH1,2.81,25,C=0.01,E3dh,Approximate,G53,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3289,NCC(=O)N1CCC[C@H]1C(=O)O,"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1",pKa1,8.65,25,C=0.01,E3dh,Approximate,G53,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3289,NCC(=O)N1CCC[C@H]1C(=O)O,"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1",pKaH1,2.97,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3289,NCC(=O)N1CCC[C@H]1C(=O)O,"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1",pKa1,8.48,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3289,NCC(=O)N1CCC[C@H]1C(=O)O,"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1",pKa1,8.5,25,"I=0.16(KNO3), ""mixed"" constant",E3bg,Approximate,M18,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3289,NCC(=O)N1CCC[C@H]1C(=O)O,"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1",pKaH1,2.84,25,Insufficient details,E3bh,Uncertain,M35,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3289,NCC(=O)N1CCC[C@H]1C(=O)O,"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1",pKa1,8.53,25,Insufficient details,E3bh,Uncertain,M35,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.712,5,"(m), I=0.008 to 0.06","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.4462,15,"(m), I=0.008 to 0.06","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.2,25,"(m), I=0.008 to 0.06","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,9.9704,35,"(m), I=0.008 to 0.06","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,9.7551,45,"(m), I=0.008 to 0.06","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKaH1,2.21,25,I=0.01 to 0.02,E3bg,Approximate,D10,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.12,25,I=0.01 to 0.02,E3bg,Approximate,D10,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.11,25,I=0.017,E3bg,Approximate,D6,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKaH1,2.35,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.18,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKaH1,2.24,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.01,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3292,CN(CC(=O)O)C(=O)CN,"InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10)",pKa1,8.8,25,C=0.01,E3bg,Approximate,D11,,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3292,CN(CC(=O)O)C(=O)CN,"InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10)",pKaH1,2.98,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3292,CN(CC(=O)O)C(=O)CN,"InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10)",pKa1,8.57,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3292,CN(CC(=O)O)C(=O)CN,"InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10)",pKa1,8.59,25,"I=0.16(KNO3) ""mixed"" constant",E3bg,Approximate,M18,,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3292,CN(CC(=O)O)C(=O)CN,"InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10)",pKaH1,2.76,25,C=0.05,E3bh,Approximate,L28,,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3292,CN(CC(=O)O)C(=O)CN,"InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10)",pKa1,8.61,25,C=0.05,E3bh,Approximate,L28,,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.296,1,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.88,1,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.232,12.5,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.542,12.5,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.186,25,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.208,25,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.154,37.5,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,8.904,37.5,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.132,50,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,8.628,50,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.25,20,"I=0.15, concentration constant",E3bg,Approximate,H38,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.01,20,"I=0.15, concentration constant",E3bg,Approximate,H38,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.15,25,C=0.04,E3bh,Approximate,K34,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.21,25,C=0.04,E3bh,Approximate,K34,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.17,20,C=0.01,E3bg,Uncertain,A12,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.27,20,C=0.01,E3bg,Approximate,A12,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.27,10,I=0.05,E3bg,Approximate,P14,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.57,10,I=0.05,E3bg,Approximate,P14,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.23,19.5,I=0.05,E3bg,Approximate,P14,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.35,19.5,I=0.05,E3bg,Approximate,P14,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.21,25,I=0.05,E3bg,Approximate,P14,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.15,25,I=0.05,E3bg,Approximate,P14,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.19,30,I=0.05,E3bg,Approximate,P14,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.02,30,I=0.05,E3bg,Approximate,P14,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.17,40,I=0.05,E3bg,Approximate,P14,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,8.78,40,I=0.05,E3bg,Approximate,P14,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.12,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Uncertain,F25,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.02,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,3.0066,5,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,2.9965,10,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,2.9889,15,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,2.9831,20,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,2.9808,25,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,2.9789,30,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,2.9787,35,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,2.9805,40,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,2.9863,45,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,2.9924,50,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKa1,8.38,25,C=0.02,E3bg,Approximate,P19,,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,2.92,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKa1,8.1,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3296,NC(=O)[C@@H](N)CO,"InChI=1S/C3H8N2O2/c4-2(1-6)3(5)7/h2,6H,1,4H2,(H2,5,7)/t2-/m0/s1",pKaH1,7.3,,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,Serine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3297,COC(=O)[C@@H](N)CO,"InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/t3-/m0/s1",pKaH1,7.1,25,"I=0.15, ""mixed"" constant",E3dg,Approximate,L39,,,Serine methyl ester,['manual_inconsistent'],1,,perrin,,AH,, -perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.2,1,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKa1,9.748,1,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.132,12.5,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKa1,9.42,12.5,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.088,25,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKa1,9.1,25,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.07,37.5,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKa1,8.812,37.5,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.055,50,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKa1,8.548,50,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.17,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKa1,9,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.1,25,"I=0.11 (mainly NaClO4), concentration constant, -log+/- taken=0.10, C=0.05",O4,Approximate,H67,, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.59,25,"As above, but in D2O, taking pK of thymol blue in D2O=2.05",O4,Approximate,H67,, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,D2O -perrin3300,N[C@H](C(=O)O)[C@H](O)C(F)(F)F,"InChI=1S/C4H6F3NO3/c5-4(6,7)2(9)1(8)3(10)11/h1-2,9H,8H2,(H,10,11)/t1-,2-/m0/s1",pKaH1,1.55,25,I=0.03 to 0.06,E1cg,Approximate,W5,,,"threonine, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3300,N[C@H](C(=O)O)[C@H](O)C(F)(F)F,"InChI=1S/C4H6F3NO3/c5-4(6,7)2(9)1(8)3(10)11/h1-2,9H,8H2,(H,10,11)/t1-,2-/m0/s1",pKa2,12.65,25,I=0.03 to 0.06,E1cg,Approximate,W5,,,"threonine, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3300,N[C@H](C(=O)O)[C@H](O)C(F)(F)F,"InChI=1S/C4H6F3NO3/c5-4(6,7)2(9)1(8)3(10)11/h1-2,9H,8H2,(H,10,11)/t1-,2-/m0/s1",pKa1,7.781,25,I=0.03 to 0.06,E1cg,Reliable,W5,,,"threonine, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), -perrin3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKaH1,2.43,25,C=0.025,E3bh,Approximate,S13,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,9.44,25,C=0.025,E3bh,Approximate,S13,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKaH1,2.4,26,C=0.013,E3bg,Uncertain,R4,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,9.4,26,C=0.013,E3bg,Uncertain,R4,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKaH1,2.18,20,C=0.005,E3bg,Uncertain,A12,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,9.57,20,C=0.005,E3bg,Approximate,A12,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKaH1,2.266,,No details,,,S47,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,9.372,,No details,,,S47,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3302,NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C13H15N3O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6,14H2,(H,16,17)(H,18,19)/t11-/m0/s1",pKa1,8.06,25,C=0.004,E3bg,Approximate,P19,,,"tryptophan, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3303,NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12,"InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1",pKaH1,7.55,,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,Tryptophanamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3303,NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12,"InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1",pKaH1,7.5,,No details,,Uncertain,H60,,,Tryptophanamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",pKaH1,2.18,20,C=0.005,E3bg,Uncertain,A14,," Values of pKs of individual species are also obtained spectroscopically. - - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",pKa1,9.21,20,C=0.005,E3bg,Approximate,A14,," Values of pKs of individual species are also obtained spectroscopically. - - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,20 (assumed), -perrin3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",pKa2,10.47,20,C=0.005,E3bg,Approximate,A14,," Values of pKs of individual species are also obtained spectroscopically. - - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,20 (assumed), -perrin3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",pKa1,9.11,25,"I=0.16, ""mixed"" constants",E3b,Approximate,E7,," Values of pKs of individual species are also obtained spectroscopically. - - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",pKa2,10.13,25,"I=0.16, ""mixed"" constants",E3b,Approximate,E7,," Values of pKs of individual species are also obtained spectroscopically. - - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",pKaH1,2.6,,"I=0.16, ""mixed"" constants",O,,F21,," Values of pKs of individual species are also obtained spectroscopically. - - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",pKa1,9.5,,"I=0.16, ""mixed"" constants",O,,F21,," Values of pKs of individual species are also obtained spectroscopically. - - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",pKa2,10.3,,"I=0.16, ""mixed"" constants",O,,F21,," Values of pKs of individual species are also obtained spectroscopically. - - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3306,N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O,"InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKaH1,2.17,25,No details,,Uncertain,W42,,,"tyrosine, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3306,N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O,"InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKa1,6.45,25,No details,,Uncertain,W42,,,"tyrosine, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3306,N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O,"InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKa2,7.6,25,No details,,Uncertain,W42,,,"tyrosine, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3307,N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O,"InChI=1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKaH1,2.12,25,No details,,Uncertain,W42,,,"tyrosine, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3307,N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O,"InChI=1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKa1,6.47,25,No details,,Uncertain,W42,,,"tyrosine, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3307,N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O,"InChI=1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKa2,7.62,25,No details,,Uncertain,W42,,,"tyrosine, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3308,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,"InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKaH1,2.12,25,,"E3b, quinh.",Uncertain,D1,,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3308,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,"InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKa1,6.48,25,,"E3b, quinh.",Uncertain,D1,,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3308,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,"InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKa2,7.82,25,,"E3b, quinh.",Uncertain,D1,,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3308,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,"InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKaH1,2.1,40,,E3bh,Uncertain,D1,,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3308,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,"InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKa1,6.45,40,,E3bh,Uncertain,D1,,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3308,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,"InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKa2,7.45,40,,E3bh,Uncertain,D1,,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3309,NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1",pKaH1,2.98,20,C=0.005,E3bg,Approximate,D36,,,"tyrosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3309,NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1",pKa1,8.4,20,C=0.005,E3bg,Approximate,D36,,,"tyrosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3309,NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1",pKa2,10.35,20,C=0.005,E3bg,Approximate,D36,,,"tyrosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3309,NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1",pKa1,8.24,25,C=0.002,E3bg,Approximate,P19,,,"tyrosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3311,COc1ccc(C[C@H](N)C(=O)O)cc1,"InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1",pKa1,9.27,25,"I=0.16, ""mixed"" constant",E3b,Approximate,E7,,,"tyrosine, O-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3311,COc1ccc(C[C@H](N)C(=O)O)cc1,"InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1",pKaH1,2.21,25,"I=0.16, ""mixed"" constant","E3bg, R4",Approximate,M21,,,"tyrosine, O-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, -perrin3311,COc1ccc(C[C@H](N)C(=O)O)cc1,"InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1",pKa1,9.35,25,"I=0.16, ""mixed"" constant","E3bg, R4",Approximate,M21,,,"tyrosine, O-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, -perrin3312,N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1",pKaH1,3.52,25,"C=0.02, I=0.3(NaCl), ""mixed"" constants",E3bh,Approximate,G51,,,"tyrosine, tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3312,N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1",pKa1,7.68,25,"C=0.02, I=0.3(NaCl), ""mixed"" constants",E3bh,Approximate,G51,,,"tyrosine, tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3312,N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1",pKa2,9.8,25,"C=0.02, I=0.3(NaCl), ""mixed"" constants",E3bh,Uncertain,G51,,,"tyrosine, tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3312,N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1",pKa3,10.26,25,"C=0.02, I=0.3(NaCl), ""mixed"" constants",E3bh,Uncertain,G51,,,"tyrosine, tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3313,NC(=O)[C@@H](N)Cc1ccc(O)cc1,"InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1",pKaH1,7.57,,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,Tyrosine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3313,NC(=O)[C@@H](N)Cc1ccc(O)cc1,"InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1",pKaH1,7.48,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,M21,,,Tyrosine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3313,NC(=O)[C@@H](N)Cc1ccc(O)cc1,"InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1",pKa1,9.89,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,M21,,,Tyrosine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3313,NC(=O)[C@@H](N)Cc1ccc(O)cc1,"InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1",pKaH1,8.05,2.5,"I=0.16, ""mixed"" constants",E3bg,Approximate,M21,,,Tyrosine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3313,NC(=O)[C@@H](N)Cc1ccc(O)cc1,"InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1",pKa1,10.2,2.5,"I=0.16, ""mixed"" constants",E3bg,Approximate,M21,,,Tyrosine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3314,CCOC(=O)[C@@H](N)Cc1ccc(O)cc1,"InChI=1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m0/s1",pKaH1,7.33,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,M21,,,Tyrosine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3314,CCOC(=O)[C@@H](N)Cc1ccc(O)cc1,"InChI=1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m0/s1",pKa1,9.8,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,M21,,,Tyrosine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3315,CCOC(=O)[C@@H](N)Cc1ccc(OC)cc1,"InChI=1S/C12H17NO3/c1-3-16-12(14)11(13)8-9-4-6-10(15-2)7-5-9/h4-7,11H,3,8,13H2,1-2H3/t11-/m0/s1",pKaH1,7.31,25,"I=0.16, ""mixed"" constant",E3bg,Approximate,M21,,,"tyrosine, O-methyl- ethyl ester-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKaH1,2.32,1,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,10.413,1,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKaH1,2.297,12.5,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,10.064,12.5,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKaH1,2.286,25,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.719,25,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKaH1,2.292,37.5,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.405,37.5,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKaH1,2.31,50,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.124,50,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKaH1,2.26,25,C=0.04,E3bh,Approximate,K34,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.68,25,C=0.04,E3bh,Approximate,K34,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKaH1,2.17,20,C=0.01,E3bg,Approximate,A12,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.75,20,C=0.01,E3bg,Approximate,A12,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.61,25,"I=0.15(KNO3), ""mixed"" constant",E3bg,Approximate,L45,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.46,30,"I=0.15(KNO3), ""mixed"" constant",E3bg,Approximate,L45,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.15,40,"I=0.15(KNO3), ""mixed"" constant",E3bg,Approximate,L45,," For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3318,CC(C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKaH1,3.15,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3318,CC(C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKa1,8.18,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3318,CC(C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKaH1,3.17,25,"I=0.16, concentration constants",,,C43,,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3318,CC(C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKa1,8.25,25,"I=0.16, concentration constants",,,C43,,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3318,CC(C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKa1,8.22,25,"I=0.16(KNO3), ""mixed"" constant",E3bg,Approximate,M18,,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3318,CC(C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKaH1,2.28,,No details,,Uncertain,S47,,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3318,CC(C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKa1,8.3,,No details,,Uncertain,S47,,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3320,CC(C)(S)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1",pKaH1,2,not_stated,C=0.005,E3bg,Uncertain,P4,,,"valine, β-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3320,CC(C)(S)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1",pKa1,8,not_stated,C=0.005,E3bg,Uncertain,P4,,,"valine, β-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3320,CC(C)(S)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1",pKa2,10.5,not_stated,C=0.005,E3bg,Uncertain,P4,,,"valine, β-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3322,CC([C@H](N)C(=O)O)C(F)(F)F,"InChI=1S/C5H8F3NO2/c1-2(5(6,7)8)3(9)4(10)11/h2-3H,9H2,1H3,(H,10,11)/t2?,3-/m0/s1",pKaH1,1.54,25,I=0.05,E1cg,Uncertain,W5,,,"valine, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3322,CC([C@H](N)C(=O)O)C(F)(F)F,"InChI=1S/C5H8F3NO2/c1-2(5(6,7)8)3(9)4(10)11/h2-3H,9H2,1H3,(H,10,11)/t2?,3-/m0/s1",pKa1,8.102,25,I=0.05,E1cg,Reliable,W5,,,"valine, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), -perrin3323,CC(C)[C@H](N)C(N)=O,"InChI=1S/C5H12N2O/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H2,7,8)/t4-/m0/s1",pKaH1,8,,"I=0.2, “mixed” constant",E3bg,Uncertain,C19,,,Valine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3330,Cc1ncc(CO)c(C=O)c1O,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",pKaH1,4.2,25,"I=0.1, ""mixed"" constants",O5,Approximate,M40,,,Pyridoxal,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3330,Cc1ncc(CO)c(C=O)c1O,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",pKa1,8.66,25,"I=0.1, ""mixed"" constants",O5,Approximate,M40,,,Pyridoxal,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3330,Cc1ncc(CO)c(C=O)c1O,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",pKa2,13,25,"I=0.1, ""mixed"" constants",O5,Uncertain,M40,,,Pyridoxal,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), -perrin3330,Cc1ncc(CO)c(C=O)c1O,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",pKaH1,4.23,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxal,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3330,Cc1ncc(CO)c(C=O)c1O,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",pKa1,8.7,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxal,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3331,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,"InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)",pKaH1,<2.5,25,"I=0.15(NaCl), ""mixed"" constant",E3bg,Uncertain,W38,,,Pyridoxal 5-phosphate,['manual_inconsistent'],1,,perrin,,AH,, -perrin3331,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,"InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)",pKa1,4.14,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxal 5-phosphate,['manual_inconsistent'],1,,perrin,,A,25 (assumed), -perrin3331,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,"InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)",pKa2,6.2,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxal 5-phosphate,['manual_inconsistent'],1,,perrin,,A,25 (assumed), -perrin3331,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,"InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)",pKa3,8.69,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxal 5-phosphate,['manual_inconsistent'],1,,perrin,,A,25 (assumed), -perrin3333,Cc1ncc(COP(=O)(O)O)c(CN)c1O,"InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)",pKaH2,2.5,25,"I=0.15(NaCl), ""mixed"" constant",E3bg,Uncertain,W38,,,Pyridoxamine 5-phosphate,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3333,Cc1ncc(COP(=O)(O)O)c(CN)c1O,"InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)",pKaH1,3.69,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxamine 5-phosphate,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3333,Cc1ncc(COP(=O)(O)O)c(CN)c1O,"InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)",pKa1,5.76,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxamine 5-phosphate,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3333,Cc1ncc(COP(=O)(O)O)c(CN)c1O,"InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)",pKa2,8.61,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxamine 5-phosphate,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,25 (assumed), -perrin3333,Cc1ncc(COP(=O)(O)O)c(CN)c1O,"InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)",pKa3,10.92,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxamine 5-phosphate,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,25 (assumed), -perrin3334,Cc1ncc(CO)c(CO)c1O,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",pKaH1,5,25,"I=0.15(NaCl), “mixed” constants",E3bg,Approximate,W38,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3334,Cc1ncc(CO)c(CO)c1O,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",pKa1,8.96,25,"I=0.15(NaCl), “mixed” constants",E3bg,Approximate,W38,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3334,Cc1ncc(CO)c(CO)c1O,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",pKb,9.21,,No details,,Uncertain,S81,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, -perrin3334,Cc1ncc(CO)c(CO)c1O,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",pKaH1,5,16.5,"C=10-4, I not stated",O5,Uncertain,L67,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,16.5+0.5, -perrin3334,Cc1ncc(CO)c(CO)c1O,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",pKa1,8.97,16.5,"C=10-4, I not stated",O5,Uncertain,L67,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,16.5+0.5, -perrin3334,Cc1ncc(CO)c(CO)c1O,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",pKaH1,4.72,,No details,E,Uncertain,H36,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3334,Cc1ncc(CO)c(CO)c1O,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",pKa1,8.96,,No details,E,Uncertain,H36,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3334,Cc1ncc(CO)c(CO)c1O,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",pKaH1,4.74,,No details,O5,Uncertain,R31,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3334,Cc1ncc(CO)c(CO)c1O,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",pKa1,9.4,,No details,O5,Uncertain,R31,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",pKa1,10.02,10,"I low, but not stated",E3bg,Approximate,H30,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",pKa1,9.69,25,"I low, but not stated",E3bg,Approximate,H30,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",pKa1,9.4,40,"I low, but not stated",E3bg,Approximate,H30,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",pKa1,9.94,20,C=0.001,E3bg,Approximate,A15,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",pKaH1,-0.2,not_stated,C=0.001,O6,Uncertain,M44,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",pKa1,9.8,not_stated,Insufficient details,E,Uncertain,M44,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",pKaH1,1.7,not_stated,pK taken equal to pH for 50% max. fluorescence,,Very uncertain,K65,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",pKa1,10.2,not_stated,pK taken equal to pH for 50% max. fluorescence,,Very uncertain,K65,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.58,10,I=0.005,E3bg,Approximate,H29,Thermodynamic quantities are derived from the results,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.48,25,I=0.005,E3bg,Approximate,H29,Thermodynamic quantities are derived from the results,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.34,40,I=0.005,E3bg,Approximate,H29,Thermodynamic quantities are derived from the results,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.63,25,"""Mixed"" constant, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.6,38,"""Mixed"" constant, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.49,20,C=0.01,E3bg,Approximate,A15,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.38,25,C=0.05,E3b,Approximate,L26,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.45,,No details,,Uncertain,L13,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKa1,12.5,,No details,,Uncertain,L13,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.6,25,No details,E3bh,Uncertain,O4,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.3,not_stated,No details,E3b,Uncertain,L27,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKa1,12.5,not_stated,No details,E3b,Uncertain,L27,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.52,25,No details,E3bg,Approximate,I15,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3340,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-],"InChI=1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1",pKaH1,2.25,20,Taking 0.01M KOH as pH 12.16,E3bg,Approximate,P21,,,Adenosine 1-oxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,KOH -perrin3340,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-],"InChI=1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1",pKa1,12.86,20,No details,O7,Approximate,P21,,,Adenosine 1-oxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3340,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-],"InChI=1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1",pKaH1,2.14,,No details,O,Uncertain,S74,,,Adenosine 1-oxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3340,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-],"InChI=1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1",pKa1,12.5,,No details,O,Uncertain,S74,,,Adenosine 1-oxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa1,3.65,25,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, -perrin3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa2,5.88,25,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, -perrin3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa1,3.5,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, -perrin3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa2,5.82,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, -perrin3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa1,3.56,,"“Mixed” constants, I=0.15(NaCl)",,,K69,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, -perrin3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa2,6.06,,"“Mixed” constants, I=0.15(NaCl)",,,K69,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, -perrin3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKaH1,0.89,25,"“Mixed” constants, C=0.025",E3b,Uncertain,L26,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, -perrin3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa1,3.7,25,"“Mixed” constants, C=0.025",E3b,Approximate,L26,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,25 (assumed), -perrin3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa2,6.01,25,"“Mixed” constants, C=0.025",E3b,Unknown,L26,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,25 (assumed), -perrin3344,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa1,<2,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Very uncertain,A55,, Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52,Adenosine-5'-triphosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, -perrin3344,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa2,<2,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Very uncertain,A55,, Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52,Adenosine-5'-triphosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, -perrin3344,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa3,<2,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Very uncertain,A55,, Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52,Adenosine-5'-triphosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, -perrin3344,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,4,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,, Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52,Adenosine-5'-triphosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, -perrin3344,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,6.5,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,, Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52,Adenosine-5'-triphosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, -perrin3344,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,4.1,25,I=0.1(NaCl),Not stated,Uncertain,B78,, Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52,Adenosine-5'-triphosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, -perrin3344,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,6.5,25,I=0.1(NaCl),Not stated,Uncertain,B78,, Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52,Adenosine-5'-triphosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, -perrin3347,Nc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O,"InChI=1S/C9H13N3O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2,10H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1",pKaH1,3.11,not_stated,In aq. HCl solutions,O6,Uncertain,W16,,,5-Aminouridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl -perrin3349,CCCCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,"InChI=1S/C13H20FN3O4/c1-2-3-4-15-12-8(14)6-17(13(20)16-12)11-5-9(19)10(7-18)21-11/h6,9-11,18-19H,2-5,7H2,1H3,(H,15,16,20)/t9-,10+,11+/m0/s1",pKaH1,2.21,not_stated,In aq. HCl solutions,O5,Uncertain,W17,,,N-n-Butyl-5-fluoro-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin3350,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.1,not_stated,In 0.025M acetate buffers,O5,Uncertain,F30,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3350,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,>13,not_stated,Ionization of sugar group,O6,Uncertain,F30,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3350,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.15,,No details,O,Uncertain,C44,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3350,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.22,25,"C=0.05, as sulphate, ""mixed"" constant",E3b,Uncertain,L26,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3350,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,12.3,25,"C=0.05, as sulphate, ""mixed"" constant",E3b,Uncertain,L26,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3350,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.11,not_stated,"I=0.05, ""mixed"" constant",O5,Uncertain,F29,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3358,CN(C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C11H17N3O5/c1-13(2)7-3-4-14(11(18)12-7)10-9(17)8(16)6(5-15)19-10/h3-4,6,8-10,15-17H,5H2,1-2H3/t6-,8-,9-,10-/m1/s1",pKaH1,3.58,not_stated,,O6,Uncertain,W17,,,"N,N-Dimethylcytidine","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3359,CN(C)c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,"InChI=1S/C11H17N3O4/c1-13(2)9-3-4-14(11(17)12-9)10-5-7(16)8(6-15)18-10/h3-4,7-8,10,15-16H,5-6H2,1-2H3/t7-,8+,10+/m0/s1",pKaH1,3.75,not_stated,,O6,Uncertain,W17,,,"N,N-Dimethyl-2'-deoxycytidine","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3360,CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,"InChI=1S/C11H16FN3O4/c1-2-13-10-6(12)4-15(11(18)14-10)9-3-7(17)8(5-16)19-9/h4,7-9,16-17H,2-3,5H2,1H3,(H,13,14,18)/t7-,8+,9+/m0/s1",pKaH1,2.21,not_stated,In aq. HCl solutions,O6,Uncertain,W17,,,N-Ethyl-5-fluoro-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin3361,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F,"InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1",pKaH1,2.26,not_stated,In aq. HCl solutions,O6,Uncertain,W17,,,5-Fluorocytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl -perrin3362,Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,"InChI=1S/C9H12FN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1",pKaH1,2.39,not_stated,In aq. HCl solutions,O6,Uncertain,W17,,,5-Fluoro-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl -perrin3363,CN(C)c1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,"InChI=1S/C11H16FN3O4/c1-14(2)10-6(12)4-15(11(18)13-10)9-3-7(17)8(5-16)19-9/h4,7-9,16-17H,3,5H2,1-2H3/t7-,8+,9+/m0/s1",pKaH1,1.89,not_stated,In aq. HCl solutions,O6,Uncertain,W17,,,"5-Fluoro-N,N-dimethyl-2'-deoxycytidine","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin3364,CNc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F,"InChI=1S/C10H14FN3O5/c1-12-8-4(11)2-14(10(18)13-8)9-7(17)6(16)5(3-15)19-9/h2,5-7,9,15-17H,3H2,1H3,(H,12,13,18)/t5-,6-,7-,9-/m1/s1",pKaH1,2.05,not_stated,In aq. HCl solutions,O6,Uncertain,W17,,,5-Fluoro-N-methylcytidine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin3365,CNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,"InChI=1S/C10H14FN3O4/c1-12-9-5(11)3-14(10(17)13-9)8-2-6(16)7(4-15)18-8/h3,6-8,15-16H,2,4H2,1H3,(H,12,13,17)/t6-,7+,8+/m0/s1",pKaH1,2.14,not_stated,In aq. HCl solutions,O6,Uncertain,W17,,,5-Fluoro-N-methyl-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin3366,CCCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,"InChI=1S/C12H18FN3O4/c1-2-3-14-11-7(13)5-16(12(19)15-11)10-4-8(18)9(6-17)20-10/h5,8-10,17-18H,2-4,6H2,1H3,(H,14,15,19)/t8-,9+,10+/m0/s1",pKaH1,2.19,not_stated,In aq. HCl solutions,O6,Uncertain,W17,,,5-Fluoro-N-propyl-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl -perrin3367,Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C10H15N3O6/c11-5-1-2-13(10(18)12-5)9-8(17)7(16)6(15)4(3-14)19-9/h1-2,4,6-9,14-17H,3H2,(H2,11,12,18)/t4-,6-,7+,8-,9?/m1/s1",pKaH1,3.78,not_stated,In 0.025M acetate buffers,O5,Uncertain,F30,, The same values were found for D-galactosyl- D-arabinosyl- and D-xylosyl-derivatives (see ref. F32),1-D-Glucopyranosylcytosine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3367,Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C10H15N3O6/c11-5-1-2-13(10(18)12-5)9-8(17)7(16)6(15)4(3-14)19-9/h1-2,4,6-9,14-17H,3H2,(H2,11,12,18)/t4-,6-,7+,8-,9?/m1/s1",pKaH2,>13,not_stated,In 0.025M acetate buffers,O6,Uncertain,F30,, The same values were found for D-galactosyl- D-arabinosyl- and D-xylosyl-derivatives (see ref. F32),1-D-Glucopyranosylcytosine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3369,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,1.6,25,C=0.025,E3b,Uncertain,L26,,,Guanosine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3369,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKa1,9.21,25,C=0.025,E3b,Approximate,L26,,,Guanosine,['manual_inconsistent'],1,,perrin,,A,, -perrin3369,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKa1,9.33,20,C=0.002,E3bg,Approximate,A15,,,Guanosine,['manual_inconsistent'],1,,perrin,,A,, -perrin3369,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,2.2,,No details,O,Uncertain,C44,,,Guanosine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3369,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKa1,9.5,,No details,O,Uncertain,C44,,,Guanosine,['manual_inconsistent'],1,,perrin,,A,, -perrin3376,CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C10H15N3O5/c1-11-6-2-3-13(10(17)12-6)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,14-16H,4H2,1H3,(H,11,12,17)/t5-,7-,8-,9-/m1/s1",pKaH1,3.88,not_stated,,O5,Uncertain,W17,,,N-Methylcytidine,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3378,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N,"InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1",pKaH1,4.21,not_stated,In 0.025M acetate buffers,O5,Uncertain,F32,,,5-Methylcytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3378,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N,"InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1",pKaH2,>13,not_stated,In 0.025M acetate buffers,O6,Uncertain,F32,,,5-Methylcytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3379,Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N,"InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1",pKaH1,4.4,,No details,,Uncertain,C44,,,5-Methylcytidylic acid,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3380,CNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,"InChI=1S/C10H15N3O4/c1-11-8-2-3-13(10(16)12-8)9-4-6(15)7(5-14)17-9/h2-3,6-7,9,14-15H,4-5H2,1H3,(H,11,12,16)/t6-,7+,9+/m0/s1",pKaH1,3.97,not_stated,In acetate buffers,O5,Uncertain,W17,,,N-Methyl-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3381,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,"InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1",pKaH1,4.33,not_stated,In 0.025M acetate buffers,O5,Uncertain,F32,,,5-Methyl-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3381,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,"InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1",pKaH2,>13,not_stated,In 0.025M acetate buffers,O6,Uncertain,F32,,,5-Methyl-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3382,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",pKaH1,<2.5,20,C=0.01,E3bg,Uncertain,A15,,,Xanthosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3382,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",pKa3,>11,20,C=0.01,E3bg,Uncertain,A15,,,Xanthosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3382,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",pKa1,5.7,20,C=0.01,E3bg,Approximate,A15,,,Xanthosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,20 (assumed), -perrin3382,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",pKa1,6,18,C=0.01,E3bh,Uncertain,O3,,,Xanthosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,18+0.5, -perrin3383,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,"InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-",pKaH1,3,not_stated,"In titrate-phosphate buffers, 11% in methanol, unstable in solution -The pKs of other verdins are comparable",O5,Very uncertain,G46,,,Biliverdin,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3384,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,"InChI=1S/C34H36N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,17,21,35-36H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/t17-,21-/m0/s1",pKaH1,1.9,,Estimated from potentiometric titration in glacial acetic acid,,Very uncertain,P33,,,Chlorin e6,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, -perrin3385,COC(=O)CCC1=C(C)c2cc3[nH]c(cc3C)cc3[nH]c(cc4nc(cc1n2)C(CCC(=O)OC)=C4C)c(CCC(=O)OC)c3C,"InChI=1S/C36H40N4O6/c1-19-14-23-15-28-20(2)24(8-11-34(41)44-5)31(38-28)17-30-22(4)26(10-13-36(43)46-7)33(40-30)18-32-25(9-12-35(42)45-6)21(3)29(39-32)16-27(19)37-23/h14-18,37-38H,8-13H2,1-7H3",pKaH1,1.4,,Estimated from potentiometric titration in glacial acetic acid,,Very uncertain,P33,,,Chlorin p6 trimethyl ester,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, -perrin3386,CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C,"InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)",pKaH1,7.13,20,"I=0.005 (K1), I=0.1 (K2), “mixed” constants",O5,Uncertain,N20,,,Coproporphyrin I,['manual_inconsistent'],1,,perrin,,AH,20+0.5, -perrin3386,CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C,"InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)",pKaH2,4.2,20,"I=0.005 (K1), I=0.1 (K2), “mixed” constants",O5,Uncertain,N20,,,Coproporphyrin I,['manual_inconsistent'],1,,perrin,,AH,20+0.5, -perrin3389,CCC1=C(C)C(=O)NC1=Cc1[nH]c(C=C2N=C(CC3NC(=O)C(CC)=C3C)C(C)=C2CCC(=O)O)c(CCC(=O)O)c1C,"InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h14-15,26,35H,7-13H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)",pKaH1,4,not_stated,"In citrate-phosphate buffers, 11% in methanol",O5,Uncertain,G46,,,Mesobiliviolin,['manual_no_smiles'],1,,perrin,,AH,, methanol -perrin3395,C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C,"InChI=1S/C32H36N4O2/c1-8-21-18(5)27-15-30-22(9-2)17(4)26(34-30)14-28-19(6)23(10-11-31(37)38)32(36-28)20(7)25-12-16(3)24(33-25)13-29(21)35-27/h9,12-15,19,23,34-35H,2,8,10-11H2,1,3-7H3,(H,37,38)/t19-,23-/m0/s1",pKaH(unknown),1.5,,Estimated from potentiometric titration in glacial acetic acid,,Very uncertain,P33,,,Phyllochlorin,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, -perrin3395,C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C,"InChI=1S/C32H36N4O2/c1-8-21-18(5)27-15-30-22(9-2)17(4)26(34-30)14-28-19(6)23(10-11-31(37)38)32(36-28)20(7)25-12-16(3)24(33-25)13-29(21)35-27/h9,12-15,19,23,34-35H,2,8,10-11H2,1,3-7H3,(H,37,38)/t19-,23-/m0/s1",pKaH1,4.6,,From phase distribution studies,,Very uncertain,P32,,,Phyllochlorin,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, -perrin3395,C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C,"InChI=1S/C32H36N4O2/c1-8-21-18(5)27-15-30-22(9-2)17(4)26(34-30)14-28-19(6)23(10-11-31(37)38)32(36-28)20(7)25-12-16(3)24(33-25)13-29(21)35-27/h9,12-15,19,23,34-35H,2,8,10-11H2,1,3-7H3,(H,37,38)/t19-,23-/m0/s1",pKaH2,2.1,,From phase distribution studies,,Very uncertain,P32,,,Phyllochlorin,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, -perrin3396,CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC,"InChI=1S/C32H36N4O2/c1-8-21-18(5)27-15-30-22(9-2)17(4)26(34-30)14-28-19(6)23(10-11-31(37)38)32(36-28)20(7)25-12-16(3)24(33-25)13-29(21)35-27/h12-15,34-35H,8-11H2,1-7H3,(H,37,38)",pKaH1,5,,From phase distribution studies,,Very uncertain,P32,," For pKs of porphyrins and porphyrin esters, solubilized in aqueous detergent solutions, see ref. P32",Phylloporphyrin,['manual_inconsistent'],1,,perrin,,AH,, -perrin3396,CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC,"InChI=1S/C32H36N4O2/c1-8-21-18(5)27-15-30-22(9-2)17(4)26(34-30)14-28-19(6)23(10-11-31(37)38)32(36-28)20(7)25-12-16(3)24(33-25)13-29(21)35-27/h12-15,34-35H,8-11H2,1-7H3,(H,37,38)",pKaH2,2.5,,From phase distribution studies,,Very uncertain,P32,," For pKs of porphyrins and porphyrin esters, solubilized in aqueous detergent solutions, see ref. P32",Phylloporphyrin,['manual_inconsistent'],1,,perrin,,AH,, -perrin3397,CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC,"InChI=1S/C31H36N4O2/c1-7-21-18(5)27-15-30-22(8-2)17(4)25(34-30)14-26-19(6)23(9-10-31(36)37)28(33-26)12-20-11-16(3)24(32-20)13-29(21)35-27/h11-15,19,23,32,34H,7-10H2,1-6H3,(H,36,37)/t19-,23-/m0/s1",pKaH1,4.5,,From phase distribution studies,,Very uncertain,P32,,,Pyrrochlorin,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, -perrin3397,CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC,"InChI=1S/C31H36N4O2/c1-7-21-18(5)27-15-30-22(8-2)17(4)25(34-30)14-26-19(6)23(9-10-31(36)37)28(33-26)12-20-11-16(3)24(32-20)13-29(21)35-27/h11-15,19,23,32,34H,7-10H2,1-6H3,(H,36,37)/t19-,23-/m0/s1",pKaH2,2,,From phase distribution studies,,Very uncertain,P32,,,Pyrrochlorin,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, -perrin3398,CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C,"InChI=1S/C31H34N4O2/c1-7-21-18(5)27-15-30-22(8-2)17(4)25(34-30)14-26-19(6)23(9-10-31(36)37)28(33-26)12-20-11-16(3)24(32-20)13-29(21)35-27/h11-15,32,35H,7-10H2,1-6H3,(H,36,37)",pKaH1,4.5,,From phase distribution studies,,Very uncertain,P32,,,Pyrroporphyrin,['manual_inconsistent'],1,,perrin,,AH,, -perrin3398,CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C,"InChI=1S/C31H34N4O2/c1-7-21-18(5)27-15-30-22(8-2)17(4)25(34-30)14-26-19(6)23(9-10-31(36)37)28(33-26)12-20-11-16(3)24(32-20)13-29(21)35-27/h11-15,32,35H,7-10H2,1-6H3,(H,36,37)",pKaH2,2,,From phase distribution studies,,Very uncertain,P32,,,Pyrroporphyrin,['manual_inconsistent'],1,,perrin,,AH,, -perrin3399,C=CC1=C(C)C2=NC1=CC1=NC(=C(CC)/C1=C/O)C=C1N=C(C(CC(=O)O)=C3NC(=C2)C(C)C3CCC(=O)O)C(C(=O)O)=C1C,"InChI=1S/C34H34N4O7/c1-6-18-15(3)23-11-24-16(4)20(8-9-29(40)41)32(37-24)21(10-30(42)43)33-31(34(44)45)17(5)25(38-33)12-27-19(7-2)22(14-39)28(36-27)13-26(18)35-23/h6,11-14,16,20,37,39H,1,7-10H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)/b22-14-,24-11?,25-12?,26-13?,32-21?",pKaH1,1.6,57,Estimated from potentiometric titration in glacial acetic acid,,Very uncertain,P33,,,Rhodin g7,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, -perrin3402,CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C,"InChI=1S/C32H34N4O4/c1-7-19-15(3)22-11-23-17(5)21(9-10-30(37)38)28(35-23)14-29-31(32(39)40)18(6)25(36-29)13-27-20(8-2)16(4)24(34-27)12-26(19)33-22/h11-14,34,36H,7-10H2,1-6H3,(H,37,38)(H,39,40)",pKaH1,3.7,,From phase distribution studies,,Very uncertain,P32,,,Rhodoporphyrin,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, -perrin3402,CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C,"InChI=1S/C32H34N4O4/c1-7-19-15(3)22-11-23-17(5)21(9-10-30(37)38)28(35-23)14-29-31(32(39)40)18(6)25(36-29)13-27-20(8-2)16(4)24(34-27)12-26(19)33-22/h11-14,34,36H,7-10H2,1-6H3,(H,37,38)(H,39,40)",pKaH2,1.2,,From phase distribution studies,,Very uncertain,P32,,,Rhodoporphyrin,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, -perrin3403,CC[C@H]1[C@H](Cc2[nH]c(/C=C3\N=C(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC(=O)[C@@H]1C,"InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t16-,19-,20-,21-,26+,27+/m1/s1",pKaH1,7.6,not_stated,"I=0.1, in veronal-acetate buffers, 11% in methanol",O5,Uncertain,G46,,,Stercobilin,['manual_inconsistent'],1,,perrin,,AH,, methanol -perrin3404,C=CC1=C(C)C(CC2=N/C(=C/c3[nH]c(CC4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,"InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,15,26-27,35H,2,7,9-14H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15+",pKaH1,7.2,not_stated,"I=0.1, in veronal-acetate buffers, 11% in methanol",O5,Uncertain,G46,,,d-Urobilin,"['cirpy_name1', 'manual_only_one']",2,,perrin,,AH,, methanol -perrin3405,CCC1=C(C)C(CC2=N/C(=C\c3[nH]c(CC4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,"InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-",pKaH1,7.4,not_stated,"I=0.1, in veronal-acetate buffers, 11% in methanol",O5,Uncertain,G46,,,i-Urobilin,['manual_inconsistent'],1,,perrin,,AH,, methanol -perrin3407,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pK(unknown),6.77,0,Probably pKb,E,,M50,,,D-Glucosamine,['manual_inconsistent'],1,,perrin,,other,, -perrin3407,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pK(unknown),6.47,20,Probably pKb,E,,M50,,,D-Glucosamine,['manual_inconsistent'],1,,perrin,,other,, -perrin3407,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pK(unknown),8.04,15.5,Probably pKb,"E3bg, R4",Approximate,Z3,,,D-Glucosamine,['manual_inconsistent'],1,,perrin,,other,, -perrin3407,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pK(unknown),7.75,23.9,Probably pKb,"E3bg, R4",Approximate,Z3,,,D-Glucosamine,['manual_inconsistent'],1,,perrin,,other,, -perrin3407,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pK(unknown),7.71,25.5,Probably pKb,"E3bg, R4",Approximate,Z3,,,D-Glucosamine,['manual_inconsistent'],1,,perrin,,other,, -perrin3407,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pK(unknown),7.5,29,Probably pKb,"E3bg, R4",Approximate,Z3,,,D-Glucosamine,['manual_inconsistent'],1,,perrin,,other,, -perrin3407,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pK(unknown),7.35,39,Probably pKb,"E3bg, R4",Approximate,Z3,,,D-Glucosamine,['manual_inconsistent'],1,,perrin,,other,, -perrin3407,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pK(unknown),7.19,51,Probably pKb,"E3bg, R4",Approximate,Z3,,,D-Glucosamine,['manual_inconsistent'],1,,perrin,,other,, -perrin3407,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pK(unknown),7.66,25,Variation of optical rotation with pH,,Uncertain,V9,,,D-Glucosamine,['manual_inconsistent'],1,,perrin,,other,, -perrin3407,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pK(unknown),7.81,25,κ=4.5,C2,Uncertain,A59,,,D-Glucosamine,['manual_inconsistent'],1,,perrin,,other,, -perrin3409,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1",pKaH1,9.39,30,I=0.05,E3bg,Approximate,J23,,,N-Methylglucamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3409,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1",pKaH1,9.62,28,"I=0.1, ""mixed"" constant, pH-dependence of optical rotation",E3bg,Uncertain,J23,,,N-Methylglucamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3410,CN(CC(=O)O)C(=N)NP(=O)(O)O,"InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)",pKaH1,2.7,37,There may be another pK near2,E3bh,Uncertain,M41,,,Phosphocreatine,['manual_inconsistent'],1,,perrin,,AH,, -perrin3410,CN(CC(=O)O)C(=N)NP(=O)(O)O,"InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)",pKa1,4.5,37,There may be another pK near2,E3bh,Uncertain,M41,,,Phosphocreatine,['manual_inconsistent'],1,,perrin,,A,, -perrin3410,CN(CC(=O)O)C(=N)NP(=O)(O)O,"InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)",pKa2,~12,37,There may be another pK near2,E3bh,Uncertain,M41,,,Phosphocreatine,['manual_inconsistent'],1,,perrin,,A,37 (assumed), -perrin3410,CN(CC(=O)O)C(=N)NP(=O)(O)O,"InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)",pKa1,4.7,not_stated,C=0.005,E3bg,Uncertain,F18,,,Phosphocreatine,['manual_inconsistent'],1,,perrin,,A,, -perrin3411,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKaH1,-6.1,<25,Monoprotonated species,O6,Uncertain,G30,,,Acetic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3412,CC(C)=O,InChI=1S/C3H6O/c1-3(2)4/h1-2H3,pKaH1,-7.2,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Acetone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3412,CC(C)=O,InChI=1S/C3H6O/c1-3(2)4/h1-2H3,pKaH1,-3.7,,From plot of pk versus shift of OD vibrational band of CH3OD,,Very uncertain,G37,,,Acetone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3413,CC(=O)c1ccccc1,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",pKaH1,-6.15,22,"In aq. H2SO4 solutions, taking pk of p-nitroaniline=0.99",O6,Uncertain,F20,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+5,H2SO4 -perrin3413,CC(=O)c1ccccc1,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",pKaH1,-6.15,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3414,O=C(C=Cc1ccccc1)c1ccccc1,InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H,pKaH1,-5.73,25,"In H2SO4, pK of 4-nitroaniline=0.99",O6,Uncertain,H19,,,"acetophenone, benzal-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3,H2SO4 -perrin3414,O=C(C=Cc1ccccc1)c1ccccc1,InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H,pKaH1,-5.68,22,H2SO4 solutions,O6,Uncertain,H53,,,"acetophenone, benzal-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,H2SO4 -perrin3414,O=C(C=Cc1ccccc1)c1ccccc1,InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H,pKaH1,-5.53,22,D2SO4 solutions,O6,Uncertain,H53,,,"acetophenone, benzal-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,D2SO4 -perrin3415,CC(=O)c1cccc(Br)c1,"InChI=1S/C8H7BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3",pKaH1,-6.9,25,In aq. solutions,O6,Uncertain,S78,,,"acetophenone, m-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3416,CC(=O)c1ccc(Br)cc1,"InChI=1S/C8H7BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3",pKaH1,-6.52,not_stated,"In aq. solutions, taking pk of 4-nitroaniline=0.99",O6,Uncertain,F19,,,"acetophenone, p-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3417,CC(=O)c1cccc(Cl)c1,"InChI=1S/C8H7ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3",pKaH1,-7.01,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, m-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3418,CC(=O)c1ccc(Cl)cc1,"InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3",pKaH1,-6.52,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, p-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3419,CC(=O)c1c(C)cccc1C,"InChI=1S/C10H12O/c1-7-5-4-6-8(2)10(7)9(3)11/h4-6H,1-3H3",pKaH1,-7.8,26,In aq. H2SO4 solutions1,O6,Uncertain,S18,,,"acetophenone, 2,6-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin3420,CCOc1cccc(C(C)=O)c1,"InChI=1S/C10H12O2/c1-3-12-10-6-4-5-9(7-10)8(2)11/h4-7H,3H2,1-2H3",pKaH1,-6.7,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, m-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3421,CCOc1ccc(C(C)=O)cc1,"InChI=1S/C10H12O2/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-7H,3H2,1-2H3",pKaH1,-4.9,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, p-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3422,CCc1ccc(C(C)=O)cc1,"InChI=1S/C10H12O/c1-3-9-4-6-10(7-5-9)8(2)11/h4-7H,3H2,1-2H3",pKaH1,-5.61,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, p-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3423,CC(=O)c1ccc(F)cc1,"InChI=1S/C8H7FO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3",pKaH1,-6.06,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, p-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3424,CC(=O)c1cccc(O)c1,"InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3",pKaH1,-6.59,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, m-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3425,CC(=O)c1ccc(O)cc1,"InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3",pKaH1,-4.73,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, p-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3426,COc1cccc(C(C)=O)c1,"InChI=1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3",pKaH1,-6.7,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, m-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3427,COc1ccc(C(C)=O)cc1,"InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3",pKaH1,-4.81,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, p-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3428,CC(=O)c1cccc(C)c1,"InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3",pKaH1,-6.02,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, m-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3429,CC(=O)c1ccc(C)cc1,"InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3",pKaH1,-5.47,not_stated,"In aq. H2SO4 solutions, taking pk of 4-nitroaniline=0.99",O6,Uncertain,F19,,,"acetophenone, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3430,CC(=O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3",pKaH1,-7.62,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, m-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3431,CC(=O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3",pKaH1,-7.94,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, p-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3432,CC(=O)c1c(C)cc(C)cc1C,"InChI=1S/C11H14O/c1-7-5-8(2)11(10(4)12)9(3)6-7/h5-6H,1-4H3",pKaH1,-7.6,25,"Estimated from pKs of 2,6-dimethyl-p-methyl- and acetophenone",,Uncertain,S18,,,"acetophenone, 2,4,6-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,room_temp., -perrin3433,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKaH1(enol),-5,25,"In aq. H2SO4 solutions, rapid flow, bromine reaction",,Uncertain,S37,,,Acetylacetone,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3433,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKaH1(keto),-6.1,25,"In aq. H2SO4 solutions, rapid flow, bromine reaction",,Uncertain,S37,,,Acetylacetone,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed),H2SO4 -perrin3433,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.93,25,"C~0.4, concentration constant",E3bg,Uncertain,C12,,,Acetylacetone,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,room_temp., -perrin3433,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.95,25,C=3x10-3,E3dh,Approximate,E18,,,Acetylacetone,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3433,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.95,30,C=3x10-3,E3bg,Approximate,I16,,,Acetylacetone,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, -perrin3435,COc1ccccc1,"InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",pKaH1,-6.51,,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A78,,,Anisole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3436,c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c54,InChI=1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H,pKaH1,-7.4,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Anthanthrene,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,H2SO4 -perrin3437,O=c1c2ccc3cccc4c(=O)c5ccc6cccc1c6c5-c2c34,InChI=1S/C22H10O2/c23-21-13-5-1-3-11-7-9-16-19(17(11)13)20-15(21)10-8-12-4-2-6-14(18(12)20)22(16)24/h1-10H,pKaH1,-7.9,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Anthanthrone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,H2SO4 -perrin3438,c1ccc2cc3ccccc3cc2c1,InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H,pKaH1,-7.8,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Anthracene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3440,O=C1c2ccccc2Cc2ccccc21,"InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2",pKaH1,-5.5,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Anthrone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3441,O=Cc1ccccc1,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,pKaH1,-7.1,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,Benzaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3441,O=Cc1ccccc1,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,pKaH1,-5.1,,From plot of pK versus shift of OD vibrational band of CH3OD,,Very uncertain,G37,,,Benzaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3442,O=Cc1cccc(Cl)c1,InChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H,pKaH1,-7.68,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,"benzaldehyde, m-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3443,O=Cc1ccc(Cl)cc1,InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H,pKaH1,-7.26,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,"benzaldehyde, p-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3444,COc1ccc(C=O)cc1,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",pKaH1,-5.54,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,"benzaldehyde, p-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3445,Cc1ccccc1C=O,"InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3",pKaH1,-6.5,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,"benzaldehyde, o-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3446,Cc1cccc(C=O)c1,"InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3",pKaH1,-7.06,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,"benzaldehyde, m-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3447,Cc1ccc(C=O)cc1,"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3",pKaH1,-6.32,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,"benzaldehyde, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3448,O=Cc1ccc([N+](=O)[O-])cc1,InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,pKaH1,-8.45,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,"benzaldehyde, p-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3449,CCc1cc(CC)c(C=O)c(CC)c1,"InChI=1S/C13H18O/c1-4-10-7-11(5-2)13(9-14)12(6-3)8-10/h7-9H,4-6H2,1-3H3",pKaH1,-5,25,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,S19,,,"benzaldehyde, 2,4,6-triethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room temp.,H2SO4 -perrin3450,CC(C)c1cc(C(C)C)c(C=O)c(C(C)C)c1,"InChI=1S/C16H24O/c1-10(2)13-7-14(11(3)4)16(9-17)15(8-13)12(5)6/h7-12H,1-6H3",pKaH1,-5.2,25,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,S19,,,"benzaldehyde, 2,4,6-triisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room temp.,H2SO4 -perrin3451,Cc1cc(C)c(C=O)c(C)c1,"InChI=1S/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3",pKaH1,-4.7,25,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,S19,,,"benzaldehyde, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,Room temp.,H2SO4 -perrin3452,NC(=O)c1ccccc1,"InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)",pKaH1,-2.16,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,Benzamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3453,NC(=O)c1cccc(Br)c1,"InChI=1S/C7H6BrNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)",pKaH1,-2.75,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, m-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3454,NC(=O)c1ccc(Br)cc1,"InChI=1S/C7H6BrNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)",pKaH1,-2.47,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, p-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3455,NC(=O)c1cccc(Cl)c1,"InChI=1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)",pKaH1,-2.59,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, m-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,H2SO4 -perrin3456,NC(=O)c1ccc(Cl)cc1,"InChI=1S/C7H6ClNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)",pKaH1,-2.47,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, p-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3457,CN(C)C(=O)c1ccccc1,"InChI=1S/C9H11NO/c1-10(2)9(11)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,-1.62,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3458,NC(=O)c1ccc(F)cc1,"InChI=1S/C7H6FNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)",pKaH1,-2.24,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, p-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3459,COc1cccc(C(N)=O)c1,"InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)",pKaH1,-2.35,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, m-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3460,COc1ccc(C(N)=O)cc1,"InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)",pKaH1,-1.8,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, p-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3461,CNC(=O)c1ccccc1,"InChI=1S/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)",pKaH1,-2.13,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3462,Cc1cccc(C(N)=O)c1,"InChI=1S/C8H9NO/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H2,9,10)",pKaH1,-2.15,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, m-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3463,Cc1ccc(C(N)=O)cc1,"InChI=1S/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)",pKaH1,-2.01,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3464,NC(=O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)",pKaH1,-3.07,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, m-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3465,NC(=O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)",pKaH1,-3.23,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, p-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3466,c1ccc2cc3c(ccc4ccccc43)cc2c1,InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H,pKaH1,-7.5,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Benzanthracene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3467,O=C1c2ccccc2-c2cccc3cccc1c23,InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H,pKaH1,-3.2,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Benzanthrone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3468,CCCCOc1ccccc1,"InChI=1S/C10H14O/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3",pKaH1,-6.99,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, n-butoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3469,CCC(C)Oc1ccccc1,"InChI=1S/C10H14O/c1-3-9(2)11-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3",pKaH1,-5.36,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, s-butoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin3470,CCOc1ccccc1,"InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3",pKaH1,-6.44,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3471,Cc1c(C)c(C)c(C)c(C)c1C,InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3,pKaH1,-5,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,"benzene, hexamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3472,CC(C)COc1ccccc1,"InChI=1S/C10H14O/c1-9(2)8-11-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3",pKaH1,-6.69,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, isobutoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3473,CC(C)Oc1ccccc1,"InChI=1S/C9H12O/c1-8(2)10-9-6-4-3-5-7-9/h3-8H,1-2H3",pKaH1,-5.8,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, isopropoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3474,COc1ccccc1,"InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",pKaH1,-6.54,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3475,CCCCCOc1ccccc1,"InChI=1S/C11H16O/c1-2-3-7-10-12-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3",pKaH1,-7.4,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, pentyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3476,CCCOc1ccccc1,"InChI=1S/C9H12O/c1-2-8-10-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3",pKaH1,-6.4,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, n-propoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3477,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKaH1,-7.26,22,"Sulphuric acid solutions, formation of mono-cation",O6,Uncertain,F20,,,Benzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+5,Sulphuric acid -perrin3477,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKaH1,-7.18,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,Benzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3477,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKaH1,-7.26,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,Benzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3478,O=C(O)c1ccccc1Br,"InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.75,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3479,O=C(O)c1cccc(Br)c1,"InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.65,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3480,CC(C)(C)c1ccccc1C(=O)O,"InChI=1S/C11H14O2/c1-11(2,3)9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKaH1,-7.66,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3481,CC(C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKaH1,-6.9,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3482,O=C(O)c1ccccc1C(=O)O,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKaH1,-5.95,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3483,O=C(O)c1cccc(C(=O)O)c1,"InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKaH1,-7.1,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3484,O=C(O)c1ccc(C(=O)O)cc1,"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKaH1,-7.51,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3485,O=C(O)c1ccccc1Cl,"InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.68,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3486,O=C(O)c1cccc(Cl)c1,"InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.73,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3487,O=C(O)c1ccc(Cl)cc1,"InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.48,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3488,CCOc1ccccc1C(=O)O,"InChI=1S/C9H10O3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)",pKaH1,-6.1,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3489,CCOc1cccc(C(=O)O)c1,"InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)",pKaH1,-7.56,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3490,CCOc1ccc(C(=O)O)cc1,"InChI=1S/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)",pKaH1,-6.61,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3491,CCc1ccccc1C(=O)O,"InChI=1S/C9H10O2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3,(H,10,11)",pKaH1,-7.15,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3492,CCc1ccc(C(=O)O)cc1,"InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)",pKaH1,-6.92,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,H2SO4 -perrin3493,O=C(O)c1ccccc1F,"InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.6,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3494,O=C(O)c1cccc(F)c1,"InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.62,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3495,O=C(O)c1ccc(F)cc1,"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.3,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3496,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKaH1,-6.78,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3497,O=C(O)c1cccc(O)c1,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",pKaH1,-7.47,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3498,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKaH1,-6.67,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3499,O=C(O)c1ccccc1I,"InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.78,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3500,O=C(O)c1cccc(I)c1,"InChI=1S/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.64,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3501,O=C(O)c1ccc(I)cc1,"InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.5,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3502,CC(C)c1ccccc1C(=O)O,"InChI=1S/C10H12O2/c1-7(2)8-5-3-4-6-9(8)10(11)12/h3-7H,1-2H3,(H,11,12)",pKaH1,-7.23,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3503,COc1ccccc1C(=O)O,"InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)",pKaH1,-6.1,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3504,COc1cccc(C(=O)O)c1,"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKaH1,-7.45,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3505,COc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKaH1,-6.68,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3506,Cc1ccccc1C(=O)O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",pKaH1,-7.13,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3506,Cc1ccccc1C(=O)O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",pKaH1,-7.4,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3507,Cc1cccc(C(=O)O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",pKaH1,-7.19,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3508,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKaH1,-6.92,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3509,O=C(O)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)",pKaH1,-7.03,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3510,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKaH1,-7.97,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3511,O=C(O)c1ccc(-c2ccccc2)cc1,"InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)",pKaH1,-6.9,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3512,Cc1cc(C)c(C(=O)O)c(C)c1,"InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)",pKaH1,-7.4,25,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,S17,,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 -perrin3512,Cc1cc(C)c(C(=O)O)c(C)c1,"InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)",pKaH1,-7.5,60,"Similar values were obtained for 4-ethyl-2,6-dimethyl- and 4-isopropyl-2,6-dimethyl- benzoic acids",O6,Uncertain,S17,,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3514,c1ccc2c(c1)cc1cccc3c4cccc5cccc(c54)c2c13,InChI=1S/C24H14/c1-2-10-18-16(6-1)14-17-9-5-12-20-19-11-3-7-15-8-4-13-21(22(15)19)24(18)23(17)20/h1-14H,pKaH1,-8.3,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Benzoperylene,"['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,,H2SO4 -perrin3515,O=c1cc2c3cccc4cc5ccccc5c(c5cccc(c1=O)c25)c43,InChI=1S/C24H12O2/c25-20-12-19-16-8-3-6-14-11-13-5-1-2-7-15(13)23(21(14)16)17-9-4-10-18(22(17)19)24(20)26/h1-12H,pKaH1,-6,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Benzoperylenequinone,"['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,,H2SO4 -perrin3516,O=C(c1ccccc1)c1ccccc1,InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,pKaH1,-6,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Benzophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3517,c1ccc2c(c1)c1cccc3ccc4cccc2c4c31,InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H,pKaH1,-7.4,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Benzopyrene,['manual_inconsistent'],1,,perrin,,AH,,H2SO4 -perrin3518,O=C1C=C(O)C(=O)C=C1O,"InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H",pKaH2,-9.5,25,In aq. H2SO4 solutions,O6,Uncertain,S35,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3518,O=C1C=C(O)C(=O)C=C1O,"InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H",pKaH1,-7,25,In aq. H2SO4 solutions,O6,Uncertain,S35,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3518,O=C1C=C(O)C(=O)C=C1O,"InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H",pKa1,2.73,25,In aq. H2SO4 solutions,O5,Uncertain,S35,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,H2SO4 -perrin3518,O=C1C=C(O)C(=O)C=C1O,"InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H",pKa2,5.18,25,In aq. H2SO4 solutions,O5,Uncertain,S35,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,H2SO4 -perrin3519,CC1(C)CCCOc2ccccc21,"InChI=1S/C12H16O/c1-12(2)8-5-9-13-11-7-4-3-6-10(11)12/h3-4,6-7H,5,8-9H2,1-2H3",pKaH1,-1.94,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"1-Benzoxepin, 2,3,4,5-tetrahydro-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3520,Cc1cc(C)c(CO)c(C)c1,"InChI=1S/C10H14O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5,11H,6H2,1-3H3",pKaH1,-17.38,26,"In H2SO4 + acetic acid solutions, using C0 acidity function",O6,Uncertain,D27,,,"benzyl, 2,4,6-trimethyl- alcohol-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,26+1,H2SO4 + acetic acid -perrin3521,O=C(c1ccccc1)c1ccc(-c2ccccc2)cc1,InChI=1S/C19H14O/c20-19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14H,pKaH1,-6.31,25,,O6,Uncertain,H19,,,"biphenyl, p-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3, -perrin3522,CC1(C)[C@@H]2CC[C@]1(C)[C@](O)(c1ccccc1)C2,"InChI=1S/C16H22O/c1-14(2)13-9-10-15(14,3)16(17,11-13)12-7-5-4-6-8-12/h4-8,13,17H,9-11H2,1-3H3/t13-,15+,16-/m1/s1",pKaH1,-9.75,26,"In H2SO4 solutions (unstable), using C0 acidity function",O6,Uncertain,D27,,,"borneol, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,26+1,H2SO4 -perrin3523,CC(C)(C)O,"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3",pKaH1,-3.8,25,Rate of formation of N-t-butylacrylamide in aq. H2SO4 solutions,Kin,Uncertain,D26,,,t-Butanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3524,CCCC(=O)c1ccccc1,"InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",pKaH1,-6.33,25,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,Z7,,,p-nitroaniline-Butyrophenone,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,room_temp.,H2SO4 -perrin3525,O=C1CCC1,InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2,pKaH1,-9.5,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Cyclobutanone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3526,O=C1CCCCCC1,InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2,pKaH1,-6.6,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Cycloheptanone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3527,O=C1CCCCC1,InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,pKaH1,-6.8,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Cyclohexanone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3528,O=C1CCCCCCC1,InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2,pKaH1,-6.2,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Cyclooctanone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3529,O=C1CCCC1,InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2,pKaH1,-7.5,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Cyclopentanone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3530,CC(=O)CC(C)(C)O,"InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3",pKaH1,0.52,25,"I=1, from pH dependence of equilibrium with mesityl oxide",,Uncertain,P53,,,Diacetone alcohol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3532,c1ccc2c(c1)c1ccc3ccc4ccc5ccc6c7ccccc7c2c2c1c3c4c5c62,InChI=1S/C32H16/c1-3-7-22-20(5-1)24-15-13-18-11-9-17-10-12-19-14-16-25-21-6-2-4-8-23(21)29(22)32-30(24)27(18)26(17)28(19)31(25)32/h1-16H,pKaH1,-8.7,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Dibenzocoronene,"['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,,H2SO4 -perrin3533,c1ccc2c(c1)cc1ccc3cccc4c5ccccc5c2c1c34,InChI=1S/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H,pKaH1,-5,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Dibenzopyrene,['manual_inconsistent'],1,,perrin,,AH,,H2SO4 -perrin3533,c1ccc2c(c1)cc1ccc3cccc4c5ccccc5c2c1c34,InChI=1S/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H,pKaH2,-7.4,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Dibenzopyrene,['manual_inconsistent'],1,,perrin,,AH,,H2SO4 -perrin3535,CCCCOCCCC,"InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3",pKaH1,-5.4,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,"di-n-butyl, ether-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,room_temp.,H2SO4 -perrin3536,CCOCC,"InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",pKaH1,-3.59,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A74,,,Diethyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 -perrin3539,CC(C)OC(C)C,"InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3",pKaH1,-4.3,25,In aq. H2SO4 solutions,Solvent extraction ,Uncertain,A76,,,Di-isopropyl ether,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,room_temp.,H2SO4 -perrin3539,CC(C)OC(C)C,"InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3",pKaH1,-1.05,,From plot of pk versus shift of OD vibrational band of CH3OD,,Very uncertain,G37,,,Di-isopropyl ether,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3540,Cc1cc(C)c(C(O)c2c(C)cc(C)cc2C)c(C)c1,"InChI=1S/C19H24O/c1-11-7-13(3)17(14(4)8-11)19(20)18-15(5)9-12(2)10-16(18)6/h7-10,19-20H,1-6H3",pKaH1,-6.6,25,"In aq. H2SO4 solutions, Co acidity function",O6,Uncertain,D27,,,Dimesitylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,25+1,H2SO4 -perrin3541,COC,InChI=1S/C2H6O/c1-3-2/h1-2H3,pKaH1,-3.83,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A74,,,Dimethyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 -perrin3542,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,pKaH1,-13.6,18,"H2SO4 solutions, pK of 4-toluyhnitracidium ion taken=-10.34",O6,Uncertain,B91,,,"2,4-Dinitrochlorobenzene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,18+2,H2SO4 -perrin3543,Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3",pKaH1,-12.66,18,"H2SO4 solutions, pK of 4-toluyhnitracidium ion taken=-10.34",O6,Uncertain,B91,,,"2,4-Dinitrotoluene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,18+2,H2SO4 -perrin3544,C1COCCO1,InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,pKaH1,-2.92,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A74,,,"1,4-Dioxan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 -perrin3544,C1COCCO1,InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,pKaH1,-4.3,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",O6,Uncertain,L15,,,"1,4-Dioxan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HClO4 and acetic acid -perrin3545,OC(c1ccccc1)c1ccccc1,"InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H",pKaH1,-13.3,26,"In H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,Diphenylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,26+1,H2SO4 -perrin3546,CC(C)(C)c1ccc(C(O)c2ccc(C(C)(C)C)cc2)cc1,"InChI=1S/C21H28O/c1-20(2,3)17-11-7-15(8-12-17)19(22)16-9-13-18(14-10-16)21(4,5)6/h7-14,19,22H,1-6H3",pKaH1,-13.2,26,"In H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"diphenylcarbinol, 4,4'-di-t-butyl-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 -perrin3547,OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"InChI=1S/C13H10Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13,16H",pKaH1,-13.96,26,"In H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"diphenylcarbinol, 4,4'-dichloro-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 -perrin3548,COc1ccc(C(O)c2ccc(OC)cc2)cc1,"InChI=1S/C15H16O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10,15-16H,1-2H3",pKaH1,-5.71,26,"In H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"diphenylcarbinol, 4,4'-dimethoxy-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 -perrin3549,Cc1ccccc1C(O)c1ccccc1C,"InChI=1S/C15H16O/c1-11-7-3-5-9-13(11)15(16)14-10-6-4-8-12(14)2/h3-10,15-16H,1-2H3",pKaH1,-12.45,26,"In H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"diphenylcarbinol, 2,2'-dimethyl-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 -perrin3550,Cc1ccc(C(O)c2ccc(C)cc2)cc1,"InChI=1S/C15H16O/c1-11-3-7-13(8-4-11)15(16)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3",pKaH1,-10.4,26,"In H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,," For visually estimated pKs of some 4-monosubstituted-diphenylcarbinols, see ref. D28","diphenylcarbinol, 4,4'-dimethyl-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 -perrin3551,CCCOCCC,"InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3",pKaH1,-4.4,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,"di-n-propyl, ether-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,Room temp.,H2SO4 -perrin3552,COCCOC,"InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3",pKaH1,-2.97,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,"ethane, 1,2-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,Room temp.,H2SO4 -perrin3553,CCCCOCC,"InChI=1S/C6H14O/c1-3-5-6-7-4-2/h3-6H2,1-2H3",pKaH1,-4.12,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,"ethyl, n-butyl ether-",['manual_no_smiles'],1,,perrin,,AH,Room temp.,H2SO4 -perrin3554,CCOC(C)(C)C,"InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3",pKaH1,-2.84,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,"ethyl, t-butyl ether-",['manual_no_smiles'],1,,perrin,,AH,Room temp.,H2SO4 -perrin3555,CCOC(C)=O,"InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",pKaH1,-5.1,,From plot of pK versus shift of OD vibrational band of CH3OD,,Very uncertain,G37,,,Ethyl acetate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3556,CCOC(=O)c1ccccc1,"InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3",pKaH1,-7.37,not_stated,In aq. H2SO4 solutions,O6,Uncertain,H47,,,Ethyl benzoate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3557,O=c1cc(-c2ccccc2)oc2ccccc12,InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,pKaH1,-1.3,not_stated,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,D16,,,Flavone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3558,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1,"InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3",pKaH1,-0.9,not_stated,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,D16,,,"flavone, 4'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3559,COc1cc(C)c(-c2cc(=O)c3ccccc3o2)c(C)c1,"InChI=1S/C18H16O3/c1-11-8-13(20-3)9-12(2)18(11)17-10-15(19)14-6-4-5-7-16(14)21-17/h4-10H,1-3H3",pKaH1,-1.8,not_stated,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,D16,,,"flavone, 4-methoxy-2',6'-dimethyl-",['manual_no_smiles'],1,,perrin,,AH,,H2SO4 -perrin3560,Cc1cc(C)c(-c2oc3ccccc3c(=O)c2C)c(C)c1,"InChI=1S/C19H18O2/c1-11-9-12(2)17(13(3)10-11)19-14(4)18(20)15-7-5-6-8-16(15)21-19/h5-10H,1-4H3",pKaH1,-2.57,not_stated,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,D16,,,"flavone, 3,2',4',6'-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3561,Cc1cc(C)c(-c2cc(=O)c3ccccc3o2)c(C)c1,"InChI=1S/C18H16O2/c1-11-8-12(2)18(13(3)9-11)17-10-15(19)14-6-4-5-7-16(14)20-17/h4-10H,1-3H3",pKaH1,-2.17,not_stated,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,D16,,,"flavone, 2',4',6'-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3561a,Oc1ccc(-c2ccc3ccc(O)cc3[o+]2)cc1.[O-][Cl+3]([O-])([O-])[O-],"InChI=1S/C15H10O3.ClHO4/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14;2-1(3,4)5/h1-9H,(H-,16,17);(H,2,3,4,5)",pKaH1,4.34,19,"C=0.01, concentration constants, rapid titration, in 10% ethanol, neutral form changes on standing",E3d,Uncertain,K65a,,,"flavylium, perchlorate, 4',7-dihydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,10% ethanol -perrin3561a,Oc1ccc(-c2ccc3ccc(O)cc3[o+]2)cc1.[O-][Cl+3]([O-])([O-])[O-],"InChI=1S/C15H10O3.ClHO4/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14;2-1(3,4)5/h1-9H,(H-,16,17);(H,2,3,4,5)",pKa1,7.49,19,"C=0.01, concentration constants, rapid titration, in 10% ethanol, neutral form changes on standing",E3d,Uncertain,K65a,,,"flavylium, perchlorate, 4',7-dihydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,,10% ethanol -perrin3562,OC1c2ccccc2-c2ccccc21,"InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H",pKaH1,-14,26,"In H2SO4 solutions, Co acidity function",O6,Uncertain,D27,,,"fluorene, 9-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,26+1,H2SO4 -perrin3563,CC1(O)c2ccccc2-c2ccccc21,"InChI=1S/C14H12O/c1-14(15)12-8-4-2-6-10(12)11-7-3-5-9-13(11)14/h2-9,15H,1H3",pKaH1,-16.6,26,"In H2SO4 + acetic acid solutions, using, acidity functions",O6,Uncertain,D27,,,"fluorene, 9-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,26+1,H2SO4 + acetic acid -perrin3564,C=O,InChI=1S/CH2O/c1-2/h1H2,pKaH1,-5.7,23.4,Estimated from pK2 and isoelectric pH,E3bh,Very uncertain,W1,,,Formaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3564,C=O,InChI=1S/CH2O/c1-2/h1H2,pKa1,12.2,23.4,Estimated from pK2 and isoelectric pH,E3bh,Uncertain,W1,,,Formaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3565,NC(=O)c1ccco1,"InChI=1S/C5H5NO2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7)",pKaH1,-2.61,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,2-Furamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3566,C1CCOC1,InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2,pKaH1,-2.08,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A74,,,"furan, tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 -perrin3567a,C[C@@H]1O[C@@H](CC1)C,"InChI=1S/C6H12O/c1-5-3-4-6(2)7-5/h5-6H,3-4H2,1-2H3/t5-,6+",pKaH1,-2.44,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A77,,,"furan, tetrahydro-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 -perrin3567b,C[C@@H]1O[C@H](CC1)C,"InChI=1S/C6H12O/c1-5-3-4-6(2)7-5/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1",pKaH1,-2.65,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A77,,,"furan, tetrahydro-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 -perrin3568,CC1CCCO1,"InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3",pKaH1,-2.65,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A77,,,"furan, tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 -perrin3569,O=Cc1ccco1,InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,pKaH1,-6.5,,From plot of pK versus shift of OD vibrational band of CH3OD,,Very uncertain,G37,,,Furfural,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3570,O=C(O)c1ccco1,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKaH1,-7.3,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,2-Furoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3572,C1CCCOCC1,InChI=1S/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2,pKaH1,-2.02,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A77,,,Hexamethylene oxide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,room_temp.,H2SO4 -perrin3573,CC(C)C(=O)c1ccccc1,"InChI=1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H3",pKaH1,-6.84,25,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,Z7,,,Isobutyrophenone,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,room_temp.,H2SO4 -perrin3575,CC(C)O,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",pKaH1,-4.1,,Rate of oxidation by chromium (vi) oxide in aq. H2SO4 solutions,Kin,Uncertain,R26,,,Isopropanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3575,CC(C)O,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",pKaH1,-3.2,25,"In aq. H2SO4 solutions, taking of 2,4-dichloro-6-nitroaniline=-3.22 -This value is doubtful: see discussion in ref. A76",O6,Uncertain,B18,,,Isopropanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3576,CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O,"InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3",pKaH1,-3.45,not_stated,aq. H2SO4 solutions,O6,Uncertain,E28,,,β-Lapachone,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin3577,CC(=O)C=C(C)C,"InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3",pKaH1,0.25,25,I=0.2 (HClO4),Distribution,Uncertain,P52,,,Mesityl oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HClO4 -perrin3579,CCCCOC,"InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3",pKaH1,-3.5,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,Methyl n-butyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 -perrin3580,COC(C)(C)C,"InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3",pKaH1,-2.89,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,Methyl t-butyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 -perrin3581,CC(=O)C(C)(C)C,"InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3",pKaH1,-7.1,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Methyl t-butyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3582,C=C1c2ccccc2C(=O)c2ccccc21,"InChI=1S/C15H10O/c1-10-11-6-2-4-8-13(11)15(16)14-9-5-3-7-12(10)14/h2-9H,1H2",pKaH1,-3.4,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Methyleneanthrone,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin3583,CCOC,"InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3",pKaH1,-3.82,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,Methyl ethyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 -perrin3584,CCC(C)=O,"InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3",pKaH1,-7.2,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Methyl ethyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3585,COC(C)C,"InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3",pKaH1,-3.47,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,Methyl isopropyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 -perrin3586,CC(=O)C(C)C,"InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3",pKaH1,-7.1,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Methyl isopropyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3587,CCCOC,"InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3",pKaH1,-3.79,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,Methyl n-propyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 -perrin3588,O=C1c2ccccc2C(=O)c2cc3ccccc3cc21,InChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-10-12-6-2-1-5-11(12)9-15(16)17/h1-10H,pKaH1,-8.4,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Naphthacenequinone,['manual_inconsistent'],1,,perrin,,AH,,H2SO4 -perrin3589,c1ccc(Cc2ccc3ccccc3c2)cc1,"InChI=1S/C17H14/c1-2-6-14(7-3-1)12-15-10-11-16-8-4-5-9-17(16)13-15/h1-11,13H,12H2",pKaH1,-6.03,25,"In H2SO4, pK of 4-nitroaniline=0.99",O6,Uncertain,H19,,,"naphthalene, β-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3,H2SO4 -perrin3591,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKaH1,-7.1,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,α-Naphthoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3592,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKaH1,-7.08,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,β-Naphthoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3593,O=C1C=CC(=O)c2ccccc21,InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,pKaH1,-7.5,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,p-Naphthoquinone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,H2SO4 -perrin3594,CC(=O)c1ccc2ccccc2c1,"InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3",pKaH1,-5.71,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,β-Naphthyl methyl ketone,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3595,O=[N+]([O-])c1ccccc1,InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,pKaH1,-11.26,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34",O6,Uncertain,B91,,,Nitrobenzene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,18+2,H2SO4 -perrin3595,O=[N+]([O-])c1ccccc1,InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,pKaH1,-11,,No details,Cryoscopy,Uncertain,G11,,,Nitrobenzene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3595,O=[N+]([O-])c1ccccc1,InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,pKaH1,-10.4,,From plot of pK versus shift of OD vibrational band of CH3OD,,Very uncertain,G37,,,Nitrobenzene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3596,CC(C)(C)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C10H13NO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h4-7H,1-3H3",pKaH1,-10.2,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34",O6,Uncertain,B91,,,"Nitrobenzene, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18+2,H2SO4 -perrin3597,O=[N+]([O-])c1cccc(Cl)c1,InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,pKaH1,-12.15,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34",O6,Uncertain,B91,,,"Nitrobenzene, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18+2,H2SO4 -perrin3598,O=[N+]([O-])c1ccc(Cl)cc1,InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,pKaH1,-11.56,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34",O6,Uncertain,B91,,,"Nitrobenzene, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18+2,H2SO4 -perrin3599,O=[N+]([O-])c1cccc(F)c1,InChI=1S/C6H4FNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,pKaH1,-12.15,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34",O6,Uncertain,B91,,,"Nitrobenzene, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3600,O=[N+]([O-])c1ccc(F)cc1,InChI=1S/C6H4FNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,pKaH1,-11.5,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34",O6,Uncertain,B91,,,"Nitrobenzene, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18+2,H2SO4 -perrin3601,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKaH1,-9.18,not_stated,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,G25,,,p-Nitrophenol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3602,Cc1cccc([N+](=O)[O-])c1,"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3",pKaH1,-10.84,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34",O6,Uncertain,B91,,,3-Nitrotoluene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,18+2,H2SO4 -perrin3603,Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3",pKaH1,-10.34,18,H2SO4 solutions,O6,Uncertain,B91,,,4-Nitrotoluene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,18+2,H2SO4 -perrin3605,c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H,pKaH1,-5.2,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Perylene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3606,O=c1ccc2c3ccc(=O)c4cccc(c5cccc1c52)c43,InChI=1S/C20H10O2/c21-17-9-7-13-14-8-10-18(22)16-6-2-4-12(20(14)16)11-3-1-5-15(17)19(11)13/h1-10H,pKaH1,-5.5,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,"3,10-Perylenequinone-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 -perrin3607,O=C1C(=O)c2ccccc2-c2ccccc21,InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H,pKaH1,-7.1,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Phenanthraquinone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,H2SO4 -perrin3608,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKaH1,-7.04,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,Phenol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3608,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKaH1,-6.64,0,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,Phenol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3609,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKaH1,-7.59,22,"Sulphuric acid solutions, formation of mono-cation",O6,Uncertain,F20,,,Phenylacetic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+5,Sulphuric acid -perrin3611,O=C1NCc2ccccc21,"InChI=1S/C8H7NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-4H,5H2,(H,9,10)",pKaH1,-2.1,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,Phthalimidine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,H2SO4 -perrin3613,CCC(=O)c1ccccc1,"InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3",pKaH1,-6.4,25,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,Z7,,,Propiophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 -perrin3614,C1CCOCC1,InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2,pKaH1,-2.79,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A74,,,"pyran, tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp.,H2SO4 -perrin3615,c1ccc2c(c1)cc1ccc3cc4c5ccccc5cc5ccc6cc2c1c3c6c54,InChI=1S/C30H16/c1-3-7-23-17(5-1)13-19-9-11-22-16-26-24-8-4-2-6-18(24)14-20-10-12-21-15-25(23)27(19)29(22)30(21)28(20)26/h1-16H,pKaH1,-7.5,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Pyranthrene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3616,c1cc2ccc3cccc4ccc(c1)c2c34,InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H,pKaH1,-8.2,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Pyrene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3617,O=c1ccocc1,InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H,pKaH1,0.1,25,Esterification of phenylacetic acid in ethanol,Kin,Uncertain,J11,,,4-Pyrone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, ethanol -perrin3618,Cc1cc(=O)cc(C)o1,"InChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3",pKaH1,0.49,25,No details,,Uncertain,H12,,,"4-Pyrone, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3618,Cc1cc(=O)cc(C)o1,"InChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3",pKaH1,0.44,25,Esterification of phenylacetic acid in ethanol,Kin,Uncertain,J11,,,"4-Pyrone, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin3619,O=c1cc(-c2ccccc2)oc(-c2ccccc2)c1,InChI=1S/C17H12O2/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-12H,pKaH1,-0.26,25,Esterification of phenylacetic acid in ethanol,Kin,Uncertain,J11,,,"4-Pyrone, 2,6-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin3620,Cc1cc(=O)cc(-c2ccccc2)o1,"InChI=1S/C12H10O2/c1-9-7-11(13)8-12(14-9)10-5-3-2-4-6-10/h2-8H,1H3",pKaH1,0.26,25,Esterification of phenylacetic acid in ethanol,Kin,Uncertain,J11,,,"4-Pyrone, 2-methyl-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol -perrin3621,c1ccc2cc3cc4ccccc4cc3cc2c1,InChI=1S/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H,pKaH1,-6.6,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Tetracene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3622,C1CCSC1,InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2,pKaH1,-5.1,25,In aq. H2SO4 solutions,O6,Uncertain,A78,,,"thiophene, tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3622,C1CCSC1,InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2,pKaH1,-4.52,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A78,,,"thiophene, tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 -perrin3623,OC(c1ccccc1)(c1ccccc1)c1ccccc1,"InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H",pKaH1,-6.63,26,"C=10-5 to 10-8, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,Triphenylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,26+1,H2SO4 -perrin3624,COc1ccc(C(O)(c2ccccc2)c2ccc(OC)cc2)cc1,"InChI=1S/C21H20O3/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15,22H,1-2H3",pKaH1,-1.24,26,"C=10-5 to 10-8, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4,4'-dimethoxy-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 -perrin3625,O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C19H14N2O5/c22-19(14-4-2-1-3-5-14,15-6-10-17(11-7-15)20(23)24)16-8-12-18(13-9-16)21(25)26/h1-13,22H",pKaH1,-12.9,26,"C~10-5, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4,4-dinitro-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 -perrin3626,COc1ccc(C(O)(c2ccc(OC)cc2OC)c2c(OC)cc(OC)cc2OC)c(OC)c1,"InChI=1S/C26H30O8/c1-28-16-8-10-19(21(12-16)31-4)26(27,20-11-9-17(29-2)13-22(20)32-5)25-23(33-6)14-18(30-3)15-24(25)34-7/h8-15,27H,1-7H3",pKaH1,5.85,15,,O3,Uncertain,K50,,,"triphenylcarbinol, 2,4,6,2',4',2"",4""-heptamethoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3627,COc1ccc(C(O)(c2ccc(OC)cc2OC)c2ccc(OC)cc2OC)c(OC)c1,"InChI=1S/C25H28O7/c1-27-16-7-10-19(22(13-16)30-4)25(26,20-11-8-17(28-2)14-23(20)31-5)21-12-9-18(29-3)15-24(21)32-6/h7-15,26H,1-6H3",pKaH1,3.29,15,,O3,Uncertain,K50,,,"triphenylcarbinol, 2,4,2',4',2"",4""-hexamethoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3627,COc1ccc(C(O)(c2ccc(OC)cc2OC)c2ccc(OC)cc2OC)c(OC)c1,"InChI=1S/C25H28O7/c1-27-16-7-10-19(22(13-16)30-4)25(26,20-11-8-17(28-2)14-23(20)31-5)21-12-9-18(29-3)15-24(21)32-6/h7-15,26H,1-6H3",pKaH1,3.9,100,,O3,Uncertain,K50,,,"triphenylcarbinol, 2,4,2',4',2"",4""-hexamethoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3628,COc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O2/c1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,21H,1H3",pKaH1,-3.4,26,"C=10-5 to 10-8, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4-methoxy-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 -perrin3629,Cc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O/c1-16-12-14-19(15-13-16)20(21,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,1H3",pKaH1,-5.24,26,"C=10-5 to 10-8, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4-methyl-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 -perrin3630,O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C19H15NO3/c21-19(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-18(14-12-17)20(22)23/h1-14,21H",pKaH1,-9.15,26,"C=10-5, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4-nitro-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 -perrin3631,COc1ccc(C(O)(c2ccccc2OC)c2ccc(OC)cc2OC)c(OC)c1,"InChI=1S/C24H26O6/c1-26-16-10-12-19(22(14-16)29-4)24(25,18-8-6-7-9-21(18)28-3)20-13-11-17(27-2)15-23(20)30-5/h6-15,25H,1-5H3",pKaH1,1.82,15,,O3,Uncertain,K50,,,"triphenylcarbinol, 2,4,2',4',2""-pentamethoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3631,COc1ccc(C(O)(c2ccccc2OC)c2ccc(OC)cc2OC)c(OC)c1,"InChI=1S/C24H26O6/c1-26-16-10-12-19(22(14-16)29-4)24(25,18-8-6-7-9-21(18)28-3)20-13-11-17(27-2)15-23(20)30-5/h6-15,25H,1-5H3",pKaH1,2.49,100,,O3,Uncertain,K50,,,"triphenylcarbinol, 2,4,2',4',2""-pentamethoxy-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3632,CC(C)(C)c1ccc(C(O)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1,"InChI=1S/C31H40O/c1-28(2,3)22-10-16-25(17-11-22)31(32,26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9/h10-21,32H,1-9H3",pKaH1,-6.5,25,"In aq. H2SO4 solutions, C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4,4',4""-tri-t-butyl-",['manual_no_smiles'],1,,perrin,,AH,25+1,H2SO4 -perrin3633,OC(c1cccc(Cl)c1)(c1cccc(Cl)c1)c1cccc(Cl)c1,"InChI=1S/C19H13Cl3O/c20-16-7-1-4-13(10-16)19(23,14-5-2-8-17(21)11-14)15-6-3-9-18(22)12-15/h1-12,23H",pKaH1,-11.03,26,"C=10-5, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 3,3',3""-trichloro-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 -perrin3634,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"InChI=1S/C19H13Cl3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H",pKaH1,-7.74,26,"C=10-7 to 10-7, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4,4',4""-trichloro-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 -perrin3635,CC(C)c1ccc(C(O)(c2ccc(C(C)C)cc2)c2ccc(C(C)C)cc2)cc1,"InChI=1S/C28H34O/c1-19(2)22-7-13-25(14-8-22)28(29,26-15-9-23(10-16-26)20(3)4)27-17-11-24(12-18-27)21(5)6/h7-21,29H,1-6H3",pKaH1,-6.54,26,"C=10-5 to 10-6, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4,4',4""-triisopropyl-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 -perrin3636,COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,"InChI=1S/C22H22O4/c1-24-19-10-4-16(5-11-19)22(23,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15,23H,1-3H3",pKaH1,0.82,26,"In H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4,4',4""-trimethoxy-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 -perrin3637,Cc1ccccc1C(O)(c1ccccc1C)c1ccccc1C,"InChI=1S/C22H22O/c1-16-10-4-7-13-19(16)22(23,20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3/h4-15,23H,1-3H3",pKaH1,-3.4,26,"C~10-7, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 2,2',2""-trimethyl-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 -perrin3638,Cc1cccc(C(O)(c2cccc(C)c2)c2cccc(C)c2)c1,"InChI=1S/C22H22O/c1-16-7-4-10-19(13-16)22(23,20-11-5-8-17(2)14-20)21-12-6-9-18(3)15-21/h4-15,23H,1-3H3",pKaH1,-6.35,26,"C=10-5 to 10-8, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 3,3',3""-trimethyl-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 -perrin3639,Cc1ccc(C(O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1,"InChI=1S/C22H22O/c1-16-4-10-19(11-5-16)22(23,20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h4-15,23H,1-3H3",pKaH1,-3.56,26,"C=10-7 to 10-8, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4,4',4""-trimethyl-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 -perrin3640,O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C19H13N3O7/c23-19(13-1-7-16(8-2-13)20(24)25,14-3-9-17(10-4-14)21(26)27)15-5-11-18(12-6-15)22(28)29/h1-12,23H",pKaH1,-16.27,26,"C=10-5 to 10-6, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4,4',4""-trinitro-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 -perrin3641,CC(C)(C)c1ccc(C(Cl)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C23H23Cl/c1-22(2,3)18-14-16-21(17-15-18)23(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17H,1-3H3",pKaH1,-6.1,25,"In aq. H2SO4 solutions, C0 acidity function",O6,Uncertain,D27,,,"triphenylchloromethane, 4-t-butyl-",['manual_no_smiles'],1,,perrin,,AH,25+1,H2SO4 -perrin3642,CC(C)(C)c1ccc(C(Cl)(c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1,"InChI=1S/C27H31Cl/c1-25(2,3)20-12-16-23(17-13-20)27(28,22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6/h7-19H,1-6H3",pKaH1,-6.6,25,"In aq. H2SO4 solutions, C0 acidity function",O6,Uncertain,D27,,,"triphenylchloromethanc, 4,4'-di-t-butyl-",['manual_no_smiles'],1,,perrin,,AH,25+1,H2SO4 -perrin3643,c1ccc2c(c1)cc1ccc3c4ccc5cc6ccccc6c6ccc(c7ccc2c1c37)c4c56,InChI=1S/C34H18/c1-3-7-23-19(5-1)17-21-9-11-27-28-12-10-22-18-20-6-2-4-8-24(20)26-14-16-30(34(28)32(22)26)29-15-13-25(23)31(21)33(27)29/h1-18H,pKaH1,-7.4,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Violanthrene A,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,,H2SO4 -perrin3644,c1ccc2c(c1)cc1ccc3c4ccc5cccc6c7ccccc7c(c7ccc2c1c37)c4c56,InChI=1S/C34H18/c1-2-8-22-20(6-1)18-21-13-15-27-28-14-12-19-7-5-11-24-23-9-3-4-10-25(23)33(34(28)30(19)24)29-17-16-26(22)31(21)32(27)29/h1-18H,pKaH1,-5.1,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Violanthrene B,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,,H2SO4 -perrin3644,c1ccc2c(c1)cc1ccc3c4ccc5cccc6c7ccccc7c(c7ccc2c1c37)c4c56,InChI=1S/C34H18/c1-2-8-22-20(6-1)18-21-13-15-27-28-14-12-19-7-5-11-24-23-9-3-4-10-25(23)33(34(28)30(19)24)29-17-16-26(22)31(21)32(27)29/h1-18H,pKaH2,-6.8,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Violanthrene B,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,,H2SO4 -perrin3645,CNc1ccc2cc3ccc(NC)cc3[o+]c2c1.[Cl-],"InChI=1S/C15H15N2O.ClH/c1-16-12-5-3-10-7-11-4-6-13(17-2)9-15(11)18-14(10)8-12;/h3-9,16-17H,1-2H3;1H/q+1;/p-1",pKaH1,3.1,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Acridine Red,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,25+1, -perrin3646,Cc1cc([N+](=O)[O-])ccc1NN=C(N)c1ccccc1,"InChI=1S/C14H14N4O2/c1-10-9-12(18(19)20)7-8-13(10)16-17-14(15)11-5-3-2-4-6-11/h2-9,16H,1H3,(H2,15,17)",pKaH1,7.01,21,,O3,Uncertain,S3,,,(α-Aminobenzylidene)-2-methyl-4-nitrophenylhydrazine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,21+1, -perrin3646,Cc1cc([N+](=O)[O-])ccc1NN=C(N)c1ccccc1,"InChI=1S/C14H14N4O2/c1-10-9-12(18(19)20)7-8-13(10)16-17-14(15)11-5-3-2-4-6-11/h2-9,16H,1H3,(H2,15,17)",pKa1,10.4,21,,O3,Uncertain,S3,,,(α-Aminobenzylidene)-2-methyl-4-nitrophenylhydrazine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,21+1, -perrin3647,NC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1,"InChI=1S/C13H12N4O2/c14-13(10-4-2-1-3-5-10)16-15-11-6-8-12(9-7-11)17(18)19/h1-9,15H,(H2,14,16)",pKaH1,6.79,21,,O3,Uncertain,S3,,,(α-Aminobenzylidene)-4-nitrophenylhydrazine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,21+1, -perrin3647,NC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1,"InChI=1S/C13H12N4O2/c14-13(10-4-2-1-3-5-10)16-15-11-6-8-12(9-7-11)17(18)19/h1-9,15H,(H2,14,16)",pKa1,10.4,21,,O3,Uncertain,S3,,,(α-Aminobenzylidene)-4-nitrophenylhydrazine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,21+1, -perrin3651,CN(C)c1ccc([NH2+]c2ccc(N(C)C)cc2)cc1.[Cl-],"InChI=1S/C16H21N3.ClH/c1-18(2)15-9-5-13(6-10-15)17-14-7-11-16(12-8-14)19(3)4;/h5-12,17H,1-4H3;1H",pKaH1,-2.5,20,In aq. H2SO4 solutions,O6,Uncertain,S24,,,Bindschedler's Green,['manual_inconsistent'],1,,perrin,,AH,,H2SO4 -perrin3652,Cc1cc(N=Nc2ccc(C)c(N=Nc3cc(C)c(N)cc3N)c2)c(N)cc1N,"InChI=1S/C21H24N8/c1-11-4-5-14(26-28-20-6-12(2)15(22)9-17(20)24)8-19(11)27-29-21-7-13(3)16(23)10-18(21)25/h4-10H,22-25H2,1-3H3",pKaH1,5,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Bismark Brown Y,['manual_inconsistent'],1,,perrin,,AH,25+1, -perrin3653,CCN(CC)c1ccc2nc3cc(C)c(N)cc3[o+]c2c1.CCN(CC)c1ccc2nc3cc(C)c(N)cc3[o+]c2c1.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2],"InChI=1S/2C17H20N3O.4ClH.Zn/c2*1-4-20(5-2)12-6-7-14-16(9-12)21-17-10-13(18)11(3)8-15(17)19-14;;;;;/h2*6-10H,4-5,18H2,1-3H3;4*1H;/q2*+1;;;;;+2/p-4",pKaH1,3.2,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Brilliant Cresyl Blue,['manual_inconsistent'],1,,perrin,,AH,, -perrin3655,Cl.Nc1ccc(N=Nc2ccccc2)c(N)c1,"InChI=1S/C12H12N4.ClH/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10;/h1-8H,13-14H2;1H",pKaH1,5.3,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Chrysoidin Y,['manual_inconsistent'],1,,perrin,,AH,25+1, -perrin3656,Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3",pKaH1,1.65,20,From review of literature values,,,K52,,,m-Cresol Purple,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,20+10, -perrin3657,CC(C)CCN1C=C/C(=C\c2cc[n+](CCC(C)C)c3ccccc23)c2ccccc21.[I-],"InChI=1S/C29H35N2.HI/c1-22(2)13-17-30-19-15-24(26-9-5-7-11-28(26)30)21-25-16-20-31(18-14-23(3)4)29-12-8-6-10-27(25)29;/h5-12,15-16,19-23H,13-14,17-18H2,1-4H3;1H/q+1;/p-1",pKaH1,8.62,25,Visual matching,O5,Uncertain,S6,,,Cyanine,['manual_inconsistent'],1,,perrin,,AH,Room, -perrin3665,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-],"InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1",pKaH1,3.8,25,"C=0.001 to 0.003, as hydrochloride",E3bh,Uncertain,R6,,,Methylene Blue,['manual_inconsistent'],1,,perrin,,AH,25+1, -perrin3666,CN(C)c1ccc2nc3ccc(N(C)C)c([N+](=O)[O-])c3[s+]c2c1.[Cl-],"InChI=1S/C16H17N4O2S.ClH/c1-18(2)10-5-6-11-14(9-10)23-16-12(17-11)7-8-13(19(3)4)15(16)20(21)22;/h5-9H,1-4H3;1H/q+1;/p-1",pKaH1,3.2,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Methylene Green,['manual_inconsistent'],1,,perrin,,AH,25+1, -perrin3668,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+],"InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1/b16-15+;",pKaH1,3.52,18,In dilute HCl solutions,O1,Approximate,S45,,,Methyl Orange,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,18+0.5,HCl -perrin3668,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+],"InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1/b16-15+;",pKaH1,3.41,20,"I=0.1, “mixed” constant",O5,Approximate,S2,,,Methyl Orange,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,20+1, -perrin3668,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+],"InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1/b16-15+;",pKaH1,3.7,15,"I=0.1, “mixed” constant",O2,Uncertain,K45,,,Methyl Orange,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3668,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+],"InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1/b16-15+;",pKaH1,3.46,20,From review of literature values,,,K52,,,Methyl Orange,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3669,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,"InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+",pKaH1,2.3,,No details,,Uncertain,K54,," The pKs of the para-methyl isomer are also given. -Other measurements: K52 (literature review), S51, T8",Methyl Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3669,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,"InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+",pKa1,5,,No details,,Uncertain,K54,," The pKs of the para-methyl isomer are also given. -Other measurements: K52 (literature review), S51, T8",Methyl Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3669,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,"InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+",pKaH1,2.4,25,"In HCl, KCl buffers",Solubility versus pH,Uncertain,R1,," The pKs of the para-methyl isomer are also given. -Other measurements: K52 (literature review), S51, T8",Methyl Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3669,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,"InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+",pKaH1,2.3,25,"In HCl, KCl buffers",Solvent extraction,Uncertain,R1,," The pKs of the para-methyl isomer are also given. -Other measurements: K52 (literature review), S51, T8",Methyl Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3669,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,"InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+",pKa1,4.82,25,In acetate buffers,"O5, solubility",Approximate,R1,," The pKs of the para-methyl isomer are also given. -Other measurements: K52 (literature review), S51, T8",Methyl Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3669,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,"InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+",pKaH1,2.58,16,In acetate buffers,Solvent extraction,Uncertain,K46,," The pKs of the para-methyl isomer are also given. -Other measurements: K52 (literature review), S51, T8",Methyl Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,16+1, -perrin3669,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,"InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+",pKa1,5.04,16,In acetate buffers,Solvent extraction,Uncertain,K46,," The pKs of the para-methyl isomer are also given. -Other measurements: K52 (literature review), S51, T8",Methyl Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,16+1, -perrin3670,O=C1C=C/C(=C(/c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21,"InChI=1S/C27H18O2/c28-25-16-14-23(19-10-4-6-12-21(19)25)27(18-8-2-1-3-9-18)24-15-17-26(29)22-13-7-5-11-20(22)24/h1-17,28H/b27-24+",pKaH1,-0.99,22,In aq. HCl solutions,O6,Uncertain,H53,,,p-Naphtholbenzein,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,22+2,HCl -perrin3670,O=C1C=C/C(=C(/c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21,"InChI=1S/C27H18O2/c28-25-16-14-23(19-10-4-6-12-21(19)25)27(18-8-2-1-3-9-18)24-15-17-26(29)22-13-7-5-11-20(22)24/h1-17,28H/b27-24+",pKaH1,-1.59,22,"In aq. H2SO4 solutions -Considered by these authors to be unsuitable as Hammett indicator",O6,Uncertain,H53,,,p-Naphtholbenzein,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,22+2,H2SO4 -perrin3670,O=C1C=C/C(=C(/c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21,"InChI=1S/C27H18O2/c28-25-16-14-23(19-10-4-6-12-21(19)25)27(18-8-2-1-3-9-18)24-15-17-26(29)22-13-7-5-11-20(22)24/h1-17,28H/b27-24+",pKaH1,0.41,not_stated,From results in glacial acetic acid + HClO4,O6,Very uncertain,S54,,,p-Naphtholbenzein,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,,HClO4 -perrin3671,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N.Cl,"InChI=1S/C15H16N4.ClH/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H",pKaH1,6.5,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Neutral Red,['manual_inconsistent'],1,,perrin,,AH,25+1, -perrin3671,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N.Cl,"InChI=1S/C15H16N4.ClH/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H",pKaH1,6.85,15,"C=0.001 to 0.003, as hydrochloride",O2,Uncertain,K45,,,Neutral Red,['manual_inconsistent'],1,,perrin,,AH,, -perrin3672,CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1.CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1.O=S(=O)([O-])[O-],"InChI=1S/2C20H20N3O.H2O4S/c2*1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;1-5(2,3)4/h2*5-12H,3-4,21H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2",pKaH1,2.4,25,"C=0.001 to 0.003, as sulphate",E3bg,Uncertain,R6,,,Nile Blue A,['manual_inconsistent'],1,,perrin,,AH,25+1, -perrin3674,O=C1C=CC(=Nc2ccc(O)cc2)C=C1,"InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H",pKaH2,-5.3,20,,O6,Uncertain,S23,,,Phenolindophenol,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, -perrin3674,O=C1C=CC(=Nc2ccc(O)cc2)C=C1,"InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H",pKaH1,0.95,20,,O6,Uncertain,S23,,,Phenolindophenol,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, -perrin3674,O=C1C=CC(=Nc2ccc(O)cc2)C=C1,"InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H",pKa1,8.1,20,,O6,Uncertain,S23,,,Phenolindophenol,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,A,, -perrin3675,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,"InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H",pKaH1,-9,,No details,,Uncertain,S24,,,Phenolsulphonephthalein,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3675,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,"InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H",pKa1,1.5,,No details,,Uncertain,S24,,,Phenolsulphonephthalein,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3675,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,"InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H",pKa2,7.9,,No details,,Uncertain,S24,,,Phenolsulphonephthalein,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, -perrin3680,CCN(CC)c1ccc2cc3ccc(N(CC)CC)cc3[o+]c2c1.[Cl-],"InChI=1S/C21H27N2O.ClH/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18;/h9-15H,5-8H2,1-4H3;1H/q+1;/p-1",pKaH1,7.7,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Pyronine B,['manual_inconsistent'],1,,perrin,,AH,25+1, -perrin3681,CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21.[I-],"InChI=1S/C21H23N2.HI/c1-4-23-20(16-12-18-7-5-6-8-21(18)23)15-11-17-9-13-19(14-10-17)22(2)3;/h5-16H,4H2,1-3H3;1H/q+1;/p-1",pKaH1,2.63,20,From review of literature values,,,K52,,,Quinaldine Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3682,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1.[Cl-],"InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H",pKaH1,3.2,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Rhodamine B,['manual_inconsistent'],1,,perrin,,AH,25+1, -perrin3683,Cc1cc2nc3cc(C)c(N)cc3[n+](-c3ccccc3)c2cc1N.[Cl-],"InChI=1S/C20H18N4.ClH/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17;/h3-11H,1-2H3,(H3,21,22);1H",pKaH1,6.4,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Safranin O,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,25+1, -perrin3686,Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.[Cl-],"InChI=1S/C17H19N2S.ClH/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3;/h5-11H,1-4H3;1H/q+1;/p-1",pKaH1,2.7,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Thioflavine T,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,25+1, -perrin3687,Nc1ccc2nc3ccc(N)cc3[s+]c2c1.[Cl-],"InChI=1S/C12H10N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6H,13-14H2;1H/q+1;/p-1",pKaH1,6.9,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Thionine,['manual_inconsistent'],1,,perrin,,AH,25+1, -perrin3688,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3",pKaH1,1.61,25,From review of literature values,O5,Approximate,M27,,,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3688,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3",pKaH1,1.51,25,"I=0.1, ""mixed"" constant",O3,Approximate,S1,,,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,25+1, -perrin3688,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3",pKaH1,1.62,15,"I=0.1, ""mixed"" constant",O2,Uncertain,K45,,,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3688,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3",pKa1,8.96,15,"I=0.1, ""mixed"" constant",O2,Uncertain,K45,,,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, -perrin3688,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3",pKa1,7.5,22.5,From review of literature values,,,K52,,,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,22.5+7.5, -perrin3689,Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N.[Cl-],"InChI=1S/C15H16N3S.ClH/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H/q+1;/p-1",pKaH1,7.5,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Toluidine Blue O,['manual_inconsistent'],1,,perrin,,AH,25+1, -perrin3690,O=S(=O)(O)c1ccc(N=Nc2ccc(Nc3ccccc3)cc2)cc1.[Na],"InChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14;/h1-13,19H,(H,22,23,24);",pKaH1,2,,No details,,Uncertain,K54,,,Tropaeoline OO,['manual_no_smiles'],1,,perrin,,AH,, -perrin3692,N=C1CC(=O)C=CC1=O,"InChI=1S/C6H5NO2/c7-5-3-4(8)1-2-6(5)9/h1-2,7H,3H2",pKaH1,3.9,25,"In 0.2M buffer solutions, concentration constant, from pH dependence of oxidn-redn potentials",,Uncertain,F16,,,"1,4-Benzoquinone-imine","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3693,O=C1C=CC(=O)C(=NCc2ccccc2)C1,"InChI=1S/C13H11NO2/c15-11-6-7-13(16)12(8-11)14-9-10-4-2-1-3-5-10/h1-7H,8-9H2",pKaH1,2.8,25,"In 0.2M buffer solutions, concentration constant, from pH dependence of oxidn-redn potentials",,Uncertain,F16,,,"1,4-Benzoquinone-imine, N-benzyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3694,CN=C1CC(=O)C=CC1=O,"InChI=1S/C7H7NO2/c1-8-6-4-5(9)2-3-7(6)10/h2-3H,4H2,1H3",pKaH1,3.9,25,"In 0.2M buffer solutions, concentration constant, from pH dependence of oxidn-redn potentials",,Uncertain,F16,,,"1,4-Benzoquinone-imine, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3695,NC(=O)NC(N)=O,"InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)",pKaH1,>4,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,Biuret,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+2, -perrin3695,NC(=O)NC(N)=O,"InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)",pKaH2,-0.88,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,Biuret,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+2, -perrin3696,C[As](C)(=O)O,"InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)",pKaH1,1.57,25,"I=0.03, rate of hydrolysis of ethylene acetal",Kin,Approximate,K20,,,Cacodylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3696,C[As](C)(=O)O,"InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)",pKa1,6.27,25,Using p-dinitrophenol,O2,Approximate,K20,,,Cacodylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3696,C[As](C)(=O)O,"InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)",pKa1,6.27,25,I=0.1 to 3,"E2b, quin.",Approximate,K20,,,Cacodylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3697,N#CN,InChI=1S/CH2N2/c2-1-3/h2H2,pKaH1,1.1,29,C=0.05 to 0.1,E3c,Uncertain,S60,,,Cyanamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3697,N#CN,InChI=1S/CH2N2/c2-1-3/h2H2,pKa1,10.27,25,"From hydrolysis of sodium salt -Values for pK2 at other temperatures are calculated using the reaction isochore",C1,Uncertain,K1,,,Cyanamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, -perrin3697,N#CN,InChI=1S/CH2N2/c2-1-3/h2H2,pKaH1,-0.36,25,Hydrolysis of methyl acetate,Kin,Uncertain,G59,,,Cyanamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3698,CCN(C#N)CC,"InChI=1S/C5H10N2/c1-3-7(4-2)5-6/h3-4H2,1-2H3",pKaH1,1.2,29,C=0.05 to 0.1,E3c,Uncertain,S60,,,"cyanamide, diethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH1,11.49,32,"C=0.01, as hydrochloride, “mixed” constants",E3bg,Approximate,B9,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,, -perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH2,2.95,32,"C=0.01, as hydrochloride, “mixed” constants",E3bg,Approximate,B9,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,, -perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH1,11.51,32,"C=0.01, as hydrochloride, “mixed” constants",E3bg,Approximate,D4,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,, -perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH2,2.93,32,"C=0.01, as hydrochloride, “mixed” constants",E3bg,Approximate,D4,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,, -perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH1,12.8,22.5,I not given,"O6, O7",Uncertain,G1,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,22.5+2.5, -perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH2,3.1,22.5,I not given,"O6, O7",Uncertain,G1,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,22.5+2.5, -perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH2,2.86,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,25+2, -perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH1,11.52,33,"C=0.01, as hydrochloride, “mixed” constants",E3b,Uncertain,D23,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,33?, -perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH2,2.94,33,"C=0.01, as hydrochloride, “mixed” constants",E3b,Uncertain,D23,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,33?, -perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH1,13.25,20,"I=0.1(KCl), no other details","E, g",Uncertain,S26,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,, -perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH2,3.07,20,"I=0.1(KCl), no other details","E, g",Uncertain,S26,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,, -perrin3700,CC(C)NC(=N)NC(=N)Nc1ccc(Br)cc1,"InChI=1S/C11H16BrN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)",pKaH1,11.4,22.5,I not given,"O5, O6",Uncertain,G1,,,"diguanide, N^1-(4-bromophenyl)-N^5-isopropyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, -perrin3700,CC(C)NC(=N)NC(=N)Nc1ccc(Br)cc1,"InChI=1S/C11H16BrN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)",pKaH2,2.2,22.5,I not given,"O5, O6",Uncertain,G1,,,"diguanide, N^1-(4-bromophenyl)-N^5-isopropyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, -perrin3701,N=C(N)NC(=N)Nc1ccc(Cl)cc1,"InChI=1S/C8H10ClN5/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)",pKaH1,10.4,22.5,I not given,"O5, O6",Uncertain,G1,,,"diguanide, N^1-(4-chlorophenyl)-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, -perrin3701,N=C(N)NC(=N)Nc1ccc(Cl)cc1,"InChI=1S/C8H10ClN5/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)",pKaH2,2.2,22.5,I not given,"O5, O6",Uncertain,G1,,,"diguanide, N^1-(4-chlorophenyl)-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, -perrin3702,CC(C)NC(=N)NC(N)=Nc1ccc(Cl)cc1,"InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)",pKaH1,10.4,22.5,I not given,"O5, O6",Uncertain,G1,,,"diguanide, N^2-(4-chlorophenyl)-N-isopropyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, -perrin3702,CC(C)NC(=N)NC(N)=Nc1ccc(Cl)cc1,"InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)",pKaH2,2.3,22.5,I not given,"O5, O6",Uncertain,G1,,,"diguanide, N^2-(4-chlorophenyl)-N-isopropyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, -perrin3703,CC(C)NC(=N)NC(=N)N(C)c1ccc(Cl)cc1,"InChI=1S/C12H18ClN5/c1-8(2)16-11(14)17-12(15)18(3)10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H4,14,15,16,17)",pKaH1,12.8,22.5,I not given,"O6, O7",Uncertain,G1,,,"diguanide, N^1-(4-chlorophenyl)-N^5-isopropyl-N^1-methyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, -perrin3703,CC(C)NC(=N)NC(=N)N(C)c1ccc(Cl)cc1,"InChI=1S/C12H18ClN5/c1-8(2)16-11(14)17-12(15)18(3)10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H4,14,15,16,17)",pKaH2,2.4,22.5,I not given,"O6, O7",Uncertain,G1,,,"diguanide, N^1-(4-chlorophenyl)-N^5-isopropyl-N^1-methyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, -perrin3704,CN=C(NC(=N)NC(C)C)Nc1ccc(Cl)cc1,"InChI=1S/C12H18ClN5/c1-8(2)16-11(14)18-12(15-3)17-10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H4,14,15,16,17,18)",pKaH1,11.8,22.5,I not given,"O6, O7",Uncertain,G1,,,"diguanide, N^1-(4-chlorophenyl)-N^5-isopropyl-N^2-methyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, -perrin3704,CN=C(NC(=N)NC(C)C)Nc1ccc(Cl)cc1,"InChI=1S/C12H18ClN5/c1-8(2)16-11(14)18-12(15-3)17-10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H4,14,15,16,17,18)",pKaH2,2.3,22.5,I not given,"O6, O7",Uncertain,G1,,,"diguanide, N^1-(4-chlorophenyl)-N^5-isopropyl-N^2-methyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, -perrin3705,CN=C(NC(=N)Nc1ccc(Cl)cc1)NC(C)C,"InChI=1S/C12H18ClN5/c1-8(2)16-12(15-3)18-11(14)17-10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H4,14,15,16,17,18)",pKaH1,12.2,22.5,I not given,"O6, O7",Uncertain,G1,,,"diguanide, N^1-(4-chlorophenyl)-N^5-isopropyl-N^4-methyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, -perrin3705,CN=C(NC(=N)Nc1ccc(Cl)cc1)NC(C)C,"InChI=1S/C12H18ClN5/c1-8(2)16-12(15-3)18-11(14)17-10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H4,14,15,16,17,18)",pKaH2,2,22.5,I not given,"O6, O7",Uncertain,G1,,,"diguanide, N^1-(4-chlorophenyl)-N^5-isopropyl-N^4-methyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, -perrin3711,CC(C)NC(=N)NC(=N)Nc1ccc(I)cc1,"InChI=1S/C11H16IN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)",pKaH1,11,22.5,I not given,"O6, O7",Uncertain,G1,,,"diguanide, N^1-(4-iodophenyl)-N^5-isopropyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, -perrin3711,CC(C)NC(=N)NC(=N)Nc1ccc(I)cc1,"InChI=1S/C11H16IN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)",pKaH2,2.2,22.5,I not given,"O6, O7",Uncertain,G1,,,"diguanide, N^1-(4-iodophenyl)-N^5-isopropyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, -perrin3712,CC(C)NC(=N)NC(=N)Nc1ccccc1,"InChI=1S/C11H17N5/c1-8(2)14-10(12)16-11(13)15-9-6-4-3-5-7-9/h3-8H,1-2H3,(H5,12,13,14,15,16)",pKaH1,11.5,22.5,I not given,"O6, O7",Uncertain,G1,,,"diguanide, N^1-isopropyl-N^5-phenyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, -perrin3712,CC(C)NC(=N)NC(=N)Nc1ccccc1,"InChI=1S/C11H17N5/c1-8(2)14-10(12)16-11(13)15-9-6-4-3-5-7-9/h3-8H,1-2H3,(H5,12,13,14,15,16)",pKaH2,1.9,22.5,I not given,"O6, O7",Uncertain,G1,,,"diguanide, N^1-isopropyl-N^5-phenyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, -perrin3720,N=C(N)N,"InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)",pKaH1,13.59,24.2,I=2,E3ah,Uncertain,H16,,,Guanidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3720,N=C(N)N,"InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)",pKaH1,13.6,25,"C=1, as sulphate",E3bg,Uncertain,A69,,,Guanidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3726,CN(C)C(=N)N,"InChI=1S/C3H9N3/c1-6(2)3(4)5/h1-2H3,(H3,4,5)",pKaH1,13.4,25,"C=1, as sulphate",E3bg,Uncertain,A69,,,"guanidine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3726,CN(C)C(=N)N,"InChI=1S/C3H9N3/c1-6(2)3(4)5/h1-2H3,(H3,4,5)",pKaH1,14,25,C=0.03,E3bg,Very uncertain,D15,,,"guanidine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+2, -perrin3728,CN(C)C(=N)N[N+](=O)[O-],"InChI=1S/C3H8N4O2/c1-6(2)3(4)5-7(8)9/h1-2H3,(H2,4,5)",pKaH1,-1.3,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B83,,,"guanidine, N,N-dimethyl-N'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 -perrin3735,CN=C(N(C)C)N(C)C,InChI=1S/C6H15N3/c1-7-6(8(2)3)9(4)5/h1-5H3,pKaH1,13.8,25,"C=1, as hydriodide",E3bg,Uncertain,A69,,,"guanidine, pentamethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3736,N=C(N)Nc1ccccc1,"InChI=1S/C7H9N3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H4,8,9,10)",pKaH1,10.77,25,C=0.03,E3bg,Uncertain,D15,,,"guanidine, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, -perrin3736,N=C(N)Nc1ccccc1,"InChI=1S/C7H9N3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H4,8,9,10)",pKaH1,10.8,not_stated,Insufficient details,"O5, E",Uncertain,H51,,,"guanidine, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3737,CN(C)C(=N)N(C)C,"InChI=1S/C5H13N3/c1-7(2)5(6)8(3)4/h6H,1-4H3",pKaH1,13.6,25,"C=1, as hydriodide",E3bg,Uncertain,A69,,,"guanidine, N,N,N',N'-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3738,CN=C(NC)N(C)C,"InChI=1S/C5H13N3/c1-6-5(7-2)8(3)4/h1-4H3,(H,6,7)",pKaH1,13.9,25,"C=1, as hydriodide",E3bg,Uncertain,A69,,,"guanidine, N,N,N',N""-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3740,CN=C(NC)NC,"InChI=1S/C4H11N3/c1-5-4(6-2)7-3/h1-3H3,(H2,5,6,7)",pKaH1,13.9,25,"C=1, as sulphate",E3bg,Uncertain,A69,,,"guanidine, N,N',N""-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3740,CN=C(NC)NC,"InChI=1S/C4H11N3/c1-5-4(6-2)7-3/h1-3H3,(H2,5,6,7)",pKaH1,14,25,C=0.03,E3bg,Very uncertain,D15,,,"guanidine, N,N',N""-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3742,CC(=O)N(N=C(C)C)C1CCN(C)CC1,"InChI=1S/C11H21N3O/c1-9(2)12-14(10(3)15)11-5-7-13(4)8-6-11/h11H,5-8H2,1-4H3",pKaH1,8.6,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-acetyl-2-isopropylidene-1-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3743,CC(=O)N(N)C1CCN(C)CC1,"InChI=1S/C8H17N3O/c1-7(12)11(9)8-3-5-10(2)6-4-8/h8H,3-6,9H2,1-2H3",pKaH1,8.7,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-acetyl-1-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3744,CC(=O)NNC1CCN(C)CC1,"InChI=1S/C8H17N3O/c1-7(12)9-10-8-3-5-11(2)6-4-8/h8,10H,3-6H2,1-2H3,(H,9,12)",pKaH1,8.7,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-acetyl-2-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3745,CC(=O)NN=C1CCN(C)CC1,"InChI=1S/C8H15N3O/c1-7(12)9-10-8-3-5-11(2)6-4-8/h3-6H2,1-2H3,(H,9,12)",pKaH1,7.45,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-acetyl-2-[N-methylpiperidylidene-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3746,CC(=O)NNc1ccccc1,"InChI=1S/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)",pKaH1,1.3,25,Predicted from measurements in glacial acetic acid,,Uncertain,H9,,,"hydrazine, 1-acetyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3747,CCN(N)CC,"InChI=1S/C4H12N2/c1-3-6(5)4-2/h3-5H2,1-2H3",pKaH1,7.71,30,"C=0.02 to 0.05, “mixed” constant",E3bg,Uncertain,H48,,,"hydrazine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3748,CCNNCC,"InChI=1S/C4H12N2/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3",pKaH1,7.78,30,"C=0.02 to 0.05, as dihydrochloride, “mixed” constant",E3bg,Uncertain,H48,,,"hydrazine, N,N'-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3749,CN(C)N,"InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3",pKaH1,7.21,30,"C=0.02 to 0.05, “mixed” constant",E3bg,Uncertain,H48,,,"hydrazine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3750,CNNC,"InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3",pKaH1,7.52,30,"C=0.02 to 0.05, as dihydrochloride, “mixed” constant",E3bg,Uncertain,H48,,,"hydrazine, N,N'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3751,CCNN,"InChI=1S/C2H8N2/c1-2-4-3/h4H,2-3H2,1H3",pKaH1,7.99,30,"C=0.02 to 0.05, as dihydrochloride, “mixed” constant",E3bg,Uncertain,H48,,,"hydrazine, ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3752,CC(C)=NNC1CCN(C)CC1,"InChI=1S/C9H19N3/c1-8(2)10-11-9-4-6-12(3)7-5-9/h9,11H,4-7H2,1-3H3",pKaH1,8.9,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-isopropylidene-2-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3753,CC(C)NNC1CCN(C(C)C)CC1,"InChI=1S/C11H25N3/c1-9(2)12-13-11-5-7-14(8-6-11)10(3)4/h9-13H,5-8H2,1-4H3",pKaH1,9.55,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-isopropyl-2-[N-isopropylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3753,CC(C)NNC1CCN(C(C)C)CC1,"InChI=1S/C11H25N3/c1-9(2)12-13-11-5-7-14(8-6-11)10(3)4/h9-13H,5-8H2,1-4H3",pKaH2,6.3,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-isopropyl-2-[N-isopropylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3754,CC(C)NNC1CCN(C)CC1,"InChI=1S/C9H21N3/c1-8(2)10-11-9-4-6-12(3)7-5-9/h8-11H,4-7H2,1-3H3",pKaH1,9.07,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-isopropyl-2-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3754,CC(C)NNC1CCN(C)CC1,"InChI=1S/C9H21N3/c1-8(2)10-11-9-4-6-12(3)7-5-9/h8-11H,4-7H2,1-3H3",pKaH2,6.32,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-isopropyl-2-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3755,CC(C)N1CCC(NN)CC1,"InChI=1S/C8H19N3/c1-7(2)11-5-3-8(10-9)4-6-11/h7-8,10H,3-6,9H2,1-2H3",pKaH1,9.65,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, [N-isopropylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3755,CC(C)N1CCC(NN)CC1,"InChI=1S/C8H19N3/c1-7(2)11-5-3-8(10-9)4-6-11/h7-8,10H,3-6,9H2,1-2H3",pKaH2,5.75,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, [N-isopropylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3756,CNNC1CCN(C(C)C)CC1,"InChI=1S/C9H21N3/c1-8(2)12-6-4-9(5-7-12)11-10-3/h8-11H,4-7H2,1-3H3",pKaH1,9.1,20,C=0.01,E3bg,Uncertain,E3,,,"hydrazine, 1-[N-isopropylpiperidyl-(4')]-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3756,CNNC1CCN(C(C)C)CC1,"InChI=1S/C9H21N3/c1-8(2)12-6-4-9(5-7-12)11-10-3/h8-11H,4-7H2,1-3H3",pKaH2,6.2,20,C=0.01,E3bg,Uncertain,E3,,,"hydrazine, 1-[N-isopropylpiperidyl-(4')]-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3757,CNN,"InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3",pKaH1,7.87,30,"C=0.02 to 0.05, ""mixed"" constant",E3bg,Uncertain,H48,,,"hydrazine, methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3758,CNNC1CCN(C)CC1,"InChI=1S/C7H17N3/c1-8-9-7-3-5-10(2)6-4-7/h7-9H,3-6H2,1-2H3",pKaH1,8.7,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-methyl-2-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3758,CNNC1CCN(C)CC1,"InChI=1S/C7H17N3/c1-8-9-7-3-5-10(2)6-4-7/h7-9H,3-6H2,1-2H3",pKaH2,5.95,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-methyl-2-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3759,CN1CCC(NN)CC1,"InChI=1S/C6H15N3/c1-9-4-2-6(8-7)3-5-9/h6,8H,2-5,7H2,1H3",pKaH1,8.85,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, [N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3759,CN1CCC(NN)CC1,"InChI=1S/C6H15N3/c1-9-4-2-6(8-7)3-5-9/h6,8H,2-5,7H2,1H3",pKaH2,5.7,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, [N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3760,CN1CCC(NNc2ccccc2)CC1,"InChI=1S/C12H19N3/c1-15-9-7-12(8-10-15)14-13-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",pKaH1,8.7,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-[N-methylpiperidyl-(4')]-2-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, -perrin3761,CN(C)N(C)C,InChI=1S/C4H12N2/c1-5(2)6(3)4/h1-4H3,pKb,7.7,not_stated,No details,E3b,Uncertain,C39,,,"hydrazine, tetramethyl-","['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,B,, -perrin3762,CNN(C)C,"InChI=1S/C3H10N2/c1-4-5(2)3/h4H,1-3H3",pKaH1,6.56,30,"C=0.02 to 0.05, ""mixed"" constant",E3bg,Uncertain,H48,,,"hydrazine, trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, -perrin3762,CNN(C)C,"InChI=1S/C3H10N2/c1-4-5(2)3/h4H,1-3H3",pKb,7.22,not_stated,No details,E3b,Uncertain,C39,,,"hydrazine, trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,B,, -perrin3764,NC1=CC(=O)C(=O)c2ccccc21,"InChI=1S/C10H7NO2/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5H,11H2",pKaH1,1.57,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constant",pH-dependence of oxidn-redn potentials,Uncertain,F17,,,"1,2-Naphthoquinone, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3766,CC(C)N1CC[Si](C)(C)O[Si](C)(C)C1,"InChI=1S/C10H25NOSi2/c1-10(2)11-7-8-13(3,4)12-14(5,6)9-11/h10H,7-9H2,1-6H3",pKb,Room temp.,Few details,,E3bg,Uncertain,N28,,,"1,4,2,6-Oxazadisilacyclohexane, 2,2,6,6-tetramethyl-4-isopropyl-",['manual_no_smiles'],1,,perrin,,B,, -perrin3768,CP(C)C,InChI=1S/C3H9P/c1-4(2)3/h1-3H3,pKaH1,8.8,22,"C=0.2 to 1.8, as hydrochloride",E3bg,Uncertain,S46,,,"phosphine, trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+1, -perrin3769,NNC(N)=O,"InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)",pKaH1,3.65,25,,,Uncertain,H12,,,Semicarbazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3772,NC(N)=S,"InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)",pKaH1,-1,25,Hydrolysis of methyl acetate,Kin,Uncertain,W6,,,Thiourea,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3773,C[SH]=C(N)N,"InChI=1S/C2H7N2S/c1-5-2(3)4/h3-4H2,1H3",pKaH1,9.78,20,C=0.025,E3bg,Approximate,A39,,,"thiourea, S-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3773,C[SH]=C(N)N,"InChI=1S/C2H7N2S/c1-5-2(3)4/h3-4H2,1H3",pKaH1,9.81,25,C=0.06,E3bg,Approximate,H57,,,"thiourea, S-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3774,C[SH]=C(N)Nc1ccccc1,"InChI=1S/C8H11N2S/c1-11-8(9)10-7-5-3-2-4-6-7/h2-6,10H,9H2,1H3",pKaH1,7.11,20,C=0.006,E3bg,Approximate,A39,,,"thiourea, S-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, -perrin3778,NC(N)=O,"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)",pKaH1,0.1,21,"C=0.1 to 0.5, I=0.1, concentration constant","E3b, quin.",Approximate,B45,,,Urea,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3778,NC(N)=O,"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)",pKaH1,0.4,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",O6,Uncertain,L15,,,Urea,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HClO4 and acetic acid -perrin3778,NC(N)=O,"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)",pKaH1,0.12,25,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",Kin,Uncertain,S85,,,Urea,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HClO4 and acetic acid -perrin3778,NC(N)=O,"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)",pKaH1,0.18,25,Hydrolysis of methyl acetate,Kin,Uncertain,G59,,,Urea,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3779,C=CCOC(=N)N,"InChI=1S/C4H8N2O/c1-2-3-7-4(5)6/h2H,1,3H2,(H3,5,6)",pKaH1,9.7,25,κ=0.3,C1,Approximate,B24,,,"urea, O-allyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3780,CCCCOC(=N)N,"InChI=1S/C5H12N2O/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H3,6,7)",pKaH1,10.15,25,κ=0.3,C1,Approximate,B24,,,"urea, O-n-butyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3781,N=C(N)OC1CCCCC1,"InChI=1S/C7H14N2O/c8-7(9)10-6-4-2-1-3-5-6/h6H,1-5H2,(H3,8,9)",pKaH1,10.19,25,κ=0.3,C1,Approximate,B24,,,"urea, O-cyclohexyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3783,CC(C)COC(=N)N,"InChI=1S/C5H12N2O/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3,(H3,6,7)",pKaH1,10.3,25,κ=0.3,C1,Approximate,B24,,,"urea, O-isobutyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3784,CC(C)CCOC(=N)N,"InChI=1S/C6H14N2O/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3,(H3,7,8)",pKaH1,10.11,25,κ=0.3,C1,Approximate,B24,,,"urea, O-isopentyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3785,CNC(N)=O,"InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)",pKaH1,0.9,25,Predicted from measurements in glacial acetric acid,,Uncertain,H9,,,"urea, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin3786,COC(=N)N,"InChI=1S/C2H6N2O/c1-5-2(3)4/h1H3,(H3,3,4)",pKaH1,9.72,24,I=0.01 to 0.03,E3bh,Approximate,Z2,, Other measurement: B134,"urea, O-methyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3788,N=C(N)OCCc1ccccc1,"InChI=1S/C9H12N2O/c10-9(11)12-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,10,11)",pKaH1,10.03,25,κ=0.3,C1,Approximate,B24,,,"urea, O-phenethyl-",['manual_no_smiles'],1,,perrin,,AH,, -perrin3789,NC(=O)Nc1ccccc1,"InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)",pKaH1,-0.3,25,Predicted from measurements in glacial acetic acid,,Uncertain,H9,,,"urea, phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, -perrin_supp4001,CON,"InChI=1S/CH5NO/c1-3-2/h2H2,1H3",pKaH1,4.62,23,C=0.05M,E3bg,Uncertain,B62,,,"methane, O-aminohydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+2, -perrin_supp4002,N#CCC(=O)NN,"InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)",pKaH1,2.3,,,,,Z8,,,"methane, C-cyano-C-hydrazinocarbonyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4002,N#CCC(=O)NN,"InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)",pKa1,11.15,,,,,Z8,,,"methane, C-cyano-C-hydrazinocarbonyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp4003,CCOP(=O)(CN(C)C)OCC,"InChI=1S/C7H18NO3P/c1-5-10-12(9,11-6-2)7-8(3)4/h5-7H2,1-4H3",pKaH1,5.85,25,C=0.0025M,E3bg,Approximate,A3,,,"methane, C-diethoxyphosphinyl-c-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4004,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,10.355,0,(m) A_0 obtained from plot of A versus c^(1/2),"C1, R1d",Reliable,N23,Thermodynamic quantities are derived from the results,,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4004,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.801,25,(m) A_0 obtained from plot of A versus c^(1/2),"C1, R1d",Reliable,N23,Thermodynamic quantities are derived from the results,,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4004,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.279,50,(m) A_0 obtained from plot of A versus c^(1/2),"C1, R1d",Reliable,N23,Thermodynamic quantities are derived from the results,,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4004,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,10.561,50,(m) pK of trimethylamine-d9,"C1, R1d",Reliable,N23,Thermodynamic quantities are derived from the results,,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,50 (assumed), -perrin_supp4004,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.987,25,(m) pK of trimethylamine-d9,"C1, R1d",Reliable,N23,Thermodynamic quantities are derived from the results,,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4004,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.449,50,(m) pK of trimethylamine-d9,"C1, R1d",Reliable,N23,Thermodynamic quantities are derived from the results,,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4005,CC(=O)OCCN(C)C,"InChI=1S/C6H13NO2/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3",pKaH1,8.35,25,C=1.3x10-3M,E3ag,Approximate,T4,,,"ethane, 1-acetoxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4005,CC(=O)OCCN(C)C,"InChI=1S/C6H13NO2/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3",pKaH1,8.35,not stated,C=1.3x10-3M,E,Uncertain,G37,,,"ethane, 1-acetoxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4006,CC(=O)SCCN(C)C,"InChI=1S/C6H13NOS/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3",pKaH1,8.27,25,C=1-3x10-3 M,E3ag,Approximate,T4,,,"ethane, 1-acetylthio-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4007,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.79,20,"C=0.05M, I<0.04",E3bh,Approximate,A30,,,"ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,10.1,15,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,9.25,15,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,9.95,20,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,9.15,20,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,9.8,25,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,9,25,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,9.65,30,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,8.9,30,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,10,25,I=0.3,E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,9.15,25,I=0.3,E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,10.1,25,I=0.5,E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,9.25,25,I=0.5,E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,10.15,25,I=0.8,E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,9.3,25,I=0.8,E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,9.94,25,"I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,R20,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,9.13,25,"I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,R20,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH3,4.34,25,"I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,R20,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,9.9,20,"C=0.001-0.01M, extrapolated to I=0",E3bg,Approximate,G4,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,8.75,20,"C=0.001-0.01M, extrapolated to I=0",E3bg,Approximate,G4,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH3,3.98,20,"C=0.001-0.01M, extrapolated to I=0",E3bg,Approximate,G4,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4009,NCCCl,"InChI=1S/C2H6ClN/c3-1-2-4/h1-2,4H2",pKb,5.44,21,,E3bg,Approximate,R19,,,"ethane, 1-amino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp4010,N#CCCN,"InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2",pKaH1,7.8,20,C=0.1M,E3bg,Approximate,G18,,,"ethane, 1-amino-2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4011,NCC(Cl)Cl,"InChI=1S/C2H5Cl2N/c3-2(4)1-5/h2H,1,5H2",pKaH1,7.25,21,,E3bg,Approximate,R19,,,"ethane, 1-amino-2,2-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4012,CCN(CC)CCN,"InChI=1S/C6H16N2/c1-3-8(4-2)6-5-7/h3-7H2,1-2H3",pKaH1,9.93,25,"I=0.008-0.8 (NaClO4 KCl) (for K2) -I=0.005-0.039 (for k1)",E3bg,Approximate,"N15, N16",,,"ethane, 1-amino-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4012,CCN(CC)CCN,"InChI=1S/C6H16N2/c1-3-8(4-2)6-5-7/h3-7H2,1-2H3",pKaH2,6.513,25,"I=0.008-0.8 (NaClO4 KCl) (for K2) -I=0.005-0.039 (for k1)",E3bg,Approximate,"N15, N16",,,"ethane, 1-amino-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4013,NCC(F)F,"InChI=1S/C2H5F2N/c3-2(4)1-5/h2H,1,5H2",pKaH1,7.09,25,C=0.05M,E3bg,Approximate,L35,,,"ethane, 1-amino-2,2-difluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4014,NCCNCCNCCNCCN,"InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2",pKaH1,9.68,25,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,P7,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4014,NCCNCCNCCNCCN,"InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2",pKaH2,9.1,25,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,P7,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4014,NCCNCCNCCNCCN,"InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2",pKaH3,8.08,25,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,P7,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4014,NCCNCCNCCNCCN,"InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2",pKaH4,4.72,25,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,P7,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4014,NCCNCCNCCNCCN,"InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2",pKaH5,2.98,25,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,P7,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4015,NCCF,"InChI=1S/C2H6FN/c3-1-2-4/h1-2,4H2",pKaH1,8.79,25,C=0.05M,E3bg,Approximate,L35,,,"ethane, 1-amino-2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4016,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,10.1362,5,"(m), I=0.02 to 0.08","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4016,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.8062,15,"(m), I=0.02 to 0.08","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4016,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.4994,25,"(m), I=0.02 to 0.08","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4016,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.2117,35,"(m), I=0.02 to 0.08","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4016,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,8.9336,45,"(m), I=0.02 to 0.08","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4016,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.48,25,"(m), I=0.02 to 0.08",E3ag,Approximate,D17,,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4016,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.56,20,"C=0.05M, I<0.04",E3bh,Approximate,A30,,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4016,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.56,23,"C=0.01M, I=0.011",E3dg,Approximate,I3,,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4017,N=C(CCN)NO,"InChI=1S/C3H9N3O/c4-2-1-3(5)6-7/h7H,1-2,4H2,(H2,5,6)",pKaH1,9.15,20,C=0.1M,E3bg,Approximate,G18,,,"ethane, 1-amino-2-(N-hydroxyamidino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4017,N=C(CCN)NO,"InChI=1S/C3H9N3O/c4-2-1-3(5)6-7/h7H,1-2,4H2,(H2,5,6)",pKaH2,3.75,20,C=0.1M,E3bg,Approximate,G18,,,"ethane, 1-amino-2-(N-hydroxyamidino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4018,NCCNCCO,"InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2",pKaH1,9.52,25,I=0.1(KNO3); concentration constants,E3bg,Uncertain,G38,,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4018,NCCNCCO,"InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2",pKaH2,6.49,25,I=0.1(KNO3); concentration constants,E3bg,Uncertain,G38,,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4018,NCCNCCO,"InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2",pKaH1,9.56,25,I=0.03-2.0(NaClO4),E3bg,Approximate,N18,,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4018,NCCNCCO,"InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2",pKaH2,6.34,25,I=0.03-2.0(NaClO4),E3bg,Approximate,N18,,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4019,COCCN,"InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3",pKaH1,9.4,25,C=0.05M,E3bg,Approximate,L35,,,"ethane, 1-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4020,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH1,10.14,25,"I=0.5(KNO3), ""mixed"" constants",E3bg,Approximate,V1,,,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4020,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH2,7.26,25,"I=0.5(KNO3), ""mixed"" constants",E3bg,Approximate,V1,,,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4021,CC[Si](C)(C)CN,"InChI=1S/C5H15NSi/c1-4-7(2,3)5-6/h4-6H2,1-3H3",pKaH1,10.73,25,,E,,P50,,,"ethane, (Si-aminomethyl-Si-dimethyl)silyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4022,C[Se]CCN,"InChI=1S/C3H9NSe/c1-5-3-2-4/h2-4H2,1H3",pKaH1,9.53,22,"C=0.005M, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,T8,,,"ethane, 1-amino-2-methylseleno-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4023,NCC[SeH],"InChI=1S/C2H7NSe/c3-1-2-4/h4H,1-3H2",pKaH1,5.01,22,"C=0.005M, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,T8,,,"ethane, 1-amino-2-selenohydryl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4023,NCC[SeH],"InChI=1S/C2H7NSe/c3-1-2-4/h4H,1-3H2",pKa1,10.99,22,"C=0.005M, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,T8,,,"ethane, 1-amino-2-selenohydryl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp4024,NCC(Cl)(Cl)Cl,"InChI=1S/C2H4Cl3N/c3-2(4,5)1-6/h1,6H2",pKb,8.74,20,,E3bg,Approximate,R19,,,"ethane, 1-amino-2,2,2-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp4025,NCC(F)(F)F,"InChI=1S/C2H4F3N/c3-2(4,5)1-6/h1,6H2",pKaH1,5.59,25,C=0.05M,E3bg,Approximate,L35,,,"ethane, 1-amino-2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4025,NCC(F)(F)F,"InChI=1S/C2H4F3N/c3-2(4,5)1-6/h1,6H2",pKb,8.4,25,C=0.05M,E3bg,Approximate,R19,,,"ethane, 1-amino-2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp4026,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH1,9.8,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,P12,,,"ethane, 1,2-bis(2-aminoethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4026,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH2,9.26,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,P12,,,"ethane, 1,2-bis(2-aminoethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4026,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH3,6.76,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,P12,,,"ethane, 1,2-bis(2-aminoethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4026,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH4,3.55,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,P12,,,"ethane, 1,2-bis(2-aminoethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4027,CCN(CC)CCN(CC)CC,"InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3",pKaH1,9.67,25,"I=0 -Values given for temp range 15-45 C",E,,J6,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4027,CCN(CC)CCN(CC)CC,"InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3",pKaH2,6.13,25,"I=0 -Values given for temp range 15-45 C",E,,J6,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4028,CN(C)CCN(C)C,"InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3",pKaH1,9.14,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,G38,,,"ethane, 1,2-bis-(dimethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4028,CN(C)CCN(C)C,"InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3",pKaH2,5.9,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,G38,,,"ethane, 1,2-bis-(dimethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4028,CN(C)CCN(C)C,"InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3",pKaH1,9.15,25,I=0,,,N9,,,"ethane, 1,2-bis-(dimethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4028,CN(C)CCN(C)C,"InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3",pKaH2,5.59,25,I=0,,,N9,,,"ethane, 1,2-bis-(dimethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4029,CCNCCNCC,"InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3",pKaH1,10.16,25,"I=0.019-2.0(NaClO4) (for K1) -I=0.001-2.0(NaClO4), (for K2)",E3bg,Approximate,N13,,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4029,CCNCCNCC,"InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3",pKaH2,6.96,25,"I=0.019-2.0(NaClO4) (for K1) -I=0.001-2.0(NaClO4), (for K2)",E3bg,Approximate,N13,,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4030,OCCNCCNCCO,"InChI=1S/C6H16N2O2/c9-5-3-7-1-2-8-4-6-10/h7-10H,1-6H2",pKaH1,9.24,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,G38,,,"ethane, 1,2-bis(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4030,OCCNCCNCCO,"InChI=1S/C6H16N2O2/c9-5-3-7-1-2-8-4-6-10/h7-10H,1-6H2",pKaH2,6.26,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,G38,,,"ethane, 1,2-bis(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4031,CNCCNC,"InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3",pKaH1,9.88,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,G38,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4031,CNCCNC,"InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3",pKaH2,7.01,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,G38,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4031,CNCCNC,"InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3",pKaH1,10.03,25,I=0.02-2.0(NaClO4),E3bg,Approximate,N10,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4031,CNCCNC,"InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3",pKaH2,6.8,25,I=0.02-2.0(NaClO4),E3bg,Approximate,N10,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4032,CCCC(=O)OCCN(C)C,"InChI=1S/C8H17NO2/c1-4-5-8(10)11-7-6-9(2)3/h4-7H2,1-3H3",pKaH1,8.31,25,C=1-3x10-3M,E3ag,Approximate,T4,,,"ethane, 1-butyryloxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4033,CCCC(=O)SCCN(C)C,"InChI=1S/C8H17NOS/c1-4-5-8(10)11-7-6-9(2)3/h4-7H2,1-3H3",pKaH1,8.32,25,C=1-3x10-3M,E3ag,Approximate,T4,,,"ethane, 1-butyrylthio-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4034,CNCCC#N,"InChI=1S/C4H8N2/c1-6-4-2-3-5/h6H,2,4H2,1H3",pKaH1,8.1,20,C=0.1M,E3bg,Approximate,G18,,,"ethane, 1-cyano-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4035,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.922,25,I=0.040 to 0.35,E3bg,Reliable,P44,,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4035,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,6.859,25,I=0.040 to 0.35,E3bg,Reliable,P44,,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4035,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.933,25,"I=0.010-2.04(NaClO4, KCl)",E3bg,Approximate,"N12, N16",,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4035,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,6.837,25,"I=0.010-2.04(NaClO4, KCl)",E3bg,Approximate,"N12, N16",,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4035,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.98,25,"I=0.5(KNO3), , ""mixed"" constants",E3bg,Approximate,V1,,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4035,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,7.28,25,"I=0.5(KNO3), , ""mixed"" constants",E3bg,Approximate,V1,,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4036,CCOP(=S)(OCC)OCCN(C)C,"InChI=1S/C8H20NO3PS/c1-5-10-13(14,11-6-2)12-8-7-9(3)4/h5-8H2,1-4H3",pKaH1,8.12,25,"I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,T6,,,"ethane, 1-diethoxyphosphinothioyloxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4037,CCOP(=O)(CCN(CC)CC)OCC,"InChI=1S/C10H24NO3P/c1-5-11(6-2)9-10-15(12,13-7-3)14-8-4/h5-10H2,1-4H3",pKaH1,8.2,25,C=0.0025M,E3bg,Approximate,A3,,,"ethane, 1-diethoxyphosphinyl-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4038,CCOP(=O)(CN(CC)CC)C(C)O,"InChI=1S/C9H22NO3P/c1-5-10(6-2)8-14(12,9(4)11)13-7-3/h9,11H,5-8H2,1-4H3",pKaH1,6.4,25,C=0.0025M,E3bg,Approximate,A3,,,"ethane, (diethoxyphosphinylmethyl-N-ethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4039,CCOP(=O)(OCC)OCCN(CC)CC,"InChI=1S/C10H24NO4P/c1-5-11(6-2)9-10-15-16(12,13-7-3)14-8-4/h5-10H2,1-4H3",pKaH1,8.4,25,C=0.0025M,E3bg,Approximate,A3,,,"ethane, 1-diethoxyphosphinyloxy-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4040,CCOP(=O)(OCC)OCCN(C)C,"InChI=1S/C8H20NO4P/c1-5-11-14(10,12-6-2)13-8-7-9(3)4/h5-8H2,1-4H3",pKaH1,8,25,C=0.0025M,E3bg,Approximate,A3,,,"ethane, 1-diethoxyphosphinyloxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4040,CCOP(=O)(OCC)OCCN(C)C,"InChI=1S/C8H20NO4P/c1-5-11-14(10,12-6-2)13-8-7-9(3)4/h5-8H2,1-4H3",pKaH1,8.03,25,"I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,T5,,,"ethane, 1-diethoxyphosphinyloxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4041,CCOP(=O)(OCC)SCCN(C)C,"InChI=1S/C8H20NO3PS/c1-5-11-13(10,12-6-2)14-8-7-9(3)4/h5-8H2,1-4H3",pKaH1,7.73,25,"I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,T5,,,"ethane, 1-diethoxyphosphinylthio-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4042,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,11.387,0,"(m), I=0.10 to 1.03, m=0.02, 0.04",E2c,Reliable,C33,,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4042,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,11.114,10,"(m), I=0.10 to 1.03, m=0.02, 0.04",E2c,Reliable,C33,,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4042,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.848,20,"(m), I=0.10 to 1.03, m=0.02, 0.04",E2c,Reliable,C33,,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4042,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.589,30,"(m), I=0.10 to 1.03, m=0.02, 0.04",E2c,Reliable,C33,,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4042,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.333,40,"(m), I=0.10 to 1.03, m=0.02, 0.04",E2c,Reliable,C33,,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4042,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.085,50,"(m), I=0.10 to 1.03, m=0.02, 0.04",E2c,Reliable,C33,,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4042,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.82,25,"(m), I=0.10 to 1.03, m=0.02, 0.04",E,,P50,,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4042,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.994,15,Rate of removal of Cl from beta-chloroisobutyric acid,"CAT, KIN",Approximate,D12,Thermodynamic quantities are derived from the results,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4042,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.778,25,Rate of removal of Cl from beta-chloroisobutyric acid,"CAT, KIN",Approximate,D12,Thermodynamic quantities are derived from the results,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4042,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.554,35,Rate of removal of Cl from beta-chloroisobutyric acid,"CAT, KIN",Approximate,D12,Thermodynamic quantities are derived from the results,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4043,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,10.437,,"(m), I=0.10 to 0.30",E2b,Reliable,T19,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4043,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,10.176,10,"(m), I=0.10 to 0.30",E2b,Reliable,T19,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4043,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,9.926,20,"(m), I=0.10 to 0.30",E2b,Reliable,T19,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4043,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,9.687,30,"(m), I=0.10 to 0.30",E2b,Reliable,T19,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4043,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,9.458,40,"(m), I=0.10 to 0.30",E2b,Reliable,T19,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4043,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,9.239,50,"(m), I=0.10 to 0.30",E2b,Reliable,T19,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4043,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,9.028,60,"(m), I=0.10 to 0.30",E2b,Reliable,T19,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4043,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,9.75,25,"(m), I=0.10 to 0.30",E3ag,Approximate,D17,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4043,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,9.82,25,"(m), I=0.10 to 0.30",E3b,Approximate,C16,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4043,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,9.6,not_stated,"(m), I=0.10 to 0.30",E,Uncertain,G37,Thermodynamic quantities are derived from the results,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4044,CCN(CC)CCNC,"InChI=1S/C7H18N2/c1-4-9(5-2)7-6-8-3/h8H,4-7H2,1-3H3",pKaH1,9.92,25,I=0,,,N9,,,"ethane, 1-diethylamino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4044,CCN(CC)CCNC,"InChI=1S/C7H18N2/c1-4-9(5-2)7-6-8-3/h8H,4-7H2,1-3H3",pKaH2,6.48,25,I=0,,,N9,,,"ethane, 1-diethylamino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4045,CC(C)OP(=O)(OCCN(C)C)OC(C)C,"InChI=1S/C10H24NO4P/c1-9(2)14-16(12,15-10(3)4)13-8-7-11(5)6/h9-10H,7-8H2,1-6H3",pKaH1,8.06,25,"I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,T5,,,"ethane, 1-diisopropoxyphosphinyloxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4046,CC(C)OP(=O)(OC(C)C)SCCN(C)C,"InChI=1S/C10H24NO3PS/c1-9(2)13-15(12,14-10(3)4)16-8-7-11(5)6/h9-10H,7-8H2,1-6H3",pKaH1,7.7,25,"I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,T5,,,"ethane, 1-diisopropoxyphosphinylthio-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4047,CCOP(C)(=O)OCCN(C)C,"InChI=1S/C7H18NO3P/c1-5-10-12(4,9)11-7-6-8(2)3/h5-7H2,1-4H3",pKaH1,8.14,25,"I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,T5,,,"ethane, 1-dimethylamino-2-P-ethoxy-P-methylphosphinyloxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4048,CCOP(C)(=O)SCCN(C)C,"InChI=1S/C7H18NO2PS/c1-5-10-11(4,9)12-7-6-8(2)3/h5-7H2,1-4H3",pKaH1,7.8,25,"I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,T5,,,"ethane, 1-dimethylamino-2-P-ethoxy-P-methylphosphinylthio-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4049,CN(C)CCO,"InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3",pKaH1,9.23,25,,E3ag,Approximate,D17,,,"ethane, 1-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4049,CN(C)CCO,"InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3",pKaH1,9.26,25,,E3b,Approximate,C16,,,"ethane, 1-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4049,CN(C)CCO,"InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3",pKaH1,9.15,not_stated,,E,Uncertain,G37,,,"ethane, 1-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4050,COCCN(C)C,"InChI=1S/C5H13NO/c1-6(2)4-5-7-3/h4-5H2,1-3H3",pKaH1,8.96,25,C=0.05M,E3bg,Approximate,L35,,,"ethane, 1-dimethylamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4051,CCCOP(C)(=O)OCCN(C)C,"InChI=1S/C8H20NO3P/c1-5-7-11-13(4,10)12-8-6-9(2)3/h5-8H2,1-4H3",pKaH1,8.24,25,"I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,T5,,,"ethane, 1-dimethylamino-2-P-methyl-P-propoxyphosphinyloxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4052,CCCOP(C)(=O)SCCN(C)C,"InChI=1S/C8H20NO2PS/c1-5-7-11-12(4,10)13-8-6-9(2)3/h5-8H2,1-4H3",pKaH1,7.77,25,"I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,T5,,,"1-dimethylamino-2-P-methyl-P-propoxyphosphinylthio, - Ethane-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4053,CCC(=O)OCCN(C)C,"InChI=1S/C7H15NO2/c1-4-7(9)10-6-5-8(2)3/h4-6H2,1-3H3",pKaH1,8.29,25,C=1-3x10-3M,E3ag,Approximate,T4,,,"ethane, 1-dimethylamino-2-propionyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4054,CCC(=O)SCCN(C)C,"InChI=1S/C7H15NOS/c1-4-7(9)10-6-5-8(2)3/h4-6H2,1-3H3",pKaH1,8.28,25,C=1-3x10-3M,E3ag,Approximate,T4,,,"ethane, 1-dimethylamino-2-propionylthio-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp4055,CN(C)CC(F)(F)F,"InChI=1S/C4H8F3N/c1-8(2)3-4(5,6)7/h3H2,1-2H3",pKaH1,4.75,,No details,,Uncertain,B52,,,"ethane, 1-dimethylamino-2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4056,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,11.38,15,Rate of removal of Cl from beta-chloroisobutyric acid,"CAT, KIN",Approximate,D12,,,"ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4056,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,10.797,35,Rate of removal of Cl from beta-chloroisobutyric acid,"CAT, KIN",Approximate,D12,,,"ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4057,CCNCCO,"InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3",pKaH1,10.714,0,(m) I=0.10 to 0.25,E2b,Reliable,T19,,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4057,CCNCCO,"InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3",pKaH1,10.4,10,(m) I=0.10 to 0.25,E2b,Reliable,T19,,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4057,CCNCCO,"InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3",pKaH1,10.102,20,(m) I=0.10 to 0.25,E2b,Reliable,T19,,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4057,CCNCCO,"InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3",pKaH1,9.822,30,(m) I=0.10 to 0.25,E2b,Reliable,T19,,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4057,CCNCCO,"InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3",pKaH1,9.557,40,(m) I=0.10 to 0.25,E2b,Reliable,T19,,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4057,CCNCCO,"InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3",pKaH1,9.306,50,(m) I=0.10 to 0.25,E2b,Reliable,T19,,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4057,CCNCCO,"InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3",pKaH1,9.067,60,(m) I=0.10 to 0.25,E2b,Reliable,T19,,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4057,CCNCCO,"InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3",pKaH1,9.85,25,(m) I=0.10 to 0.25,E3ag,Approximate,D17,Thermodynamic quantities are derived from the results,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4058,CNCCC(=N)NO,"InChI=1S/C4H11N3O/c1-6-3-2-4(5)7-8/h6,8H,2-3H2,1H3,(H2,5,7)",pKaH1,9.6,20,C=0.1M,E3bg,Approximate,G18,,,"ethane, 1-(N-hydroxy)amidino-2-methylamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4058,CNCCC(=N)NO,"InChI=1S/C4H11N3O/c1-6-3-2-4(5)7-8/h6,8H,2-3H2,1H3,(H2,5,7)",pKaH2,3.6,20,C=0.1M,E3bg,Approximate,G18,,,"ethane, 1-(N-hydroxy)amidino-2-methylamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4059,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.92,25,,E3ag,Uncertain,D17,,,"ethane, 1-hydroxy-2-(2,2',bishydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4060,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.88,,,E3ag,Approximate,D17,,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4060,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.88,,,E3b,Approximate,C16,,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4060,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,9.17,,,E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4060,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,9.05,,,E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4060,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.97,,,E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4060,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.78,,,E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4060,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.58,,,E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4060,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.4,,,E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4061,CCN(CCO)CCO,"InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3",pKaH1,8.98,15,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl-N-ethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4061,CCN(CCO)CCO,"InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3",pKaH1,8.96,20,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl-N-ethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4061,CCN(CCO)CCO,"InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3",pKaH1,8.92,25,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl-N-ethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4061,CCN(CCO)CCO,"InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3",pKaH1,8.66,35,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl-N-ethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4061,CCN(CCO)CCO,"InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3",pKaH1,8.48,45,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl-N-ethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4061,CCN(CCO)CCO,"InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3",pKaH1,8.28,55,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl-N-ethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4062,CN(CCO)CCO,"InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3",pKaH1,8.57,25,,E3ag,Approximate,D17,,,"ethane, 1-hydroxy-2-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4063,CNCCO,"InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3",pKaH1,9.77,25,,E3ag,Approximate,D17,,,"ethane, 1-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4063,CNCCO,"InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3",pKaH1,9.88,25,,E3b,Approximate,C16,,,"ethane, 1-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4064,CNCC(F)(F)F,"InChI=1S/C3H6F3N/c1-7-2-3(4,5)6/h7H,2H2,1H3",pKaH1,6.05,,No details,,Uncertain,B52,,,"ethane, 1,1,1-trifluoro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4065,CCNC[Si](C)(C)C,"InChI=1S/C6H17NSi/c1-5-7-6-8(2,3)4/h7H,5-6H2,1-4H3",pKaH1,11.12,25,,E,,P50,,,"ethane, trimethylsilylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4066,CCC(C)NCCNCCNC(C)CC,"InChI=1S/C12H29N3/c1-5-11(3)14-9-7-13-8-10-15-12(4)6-2/h11-15H,5-10H2,1-4H3",pKaH1,10.18,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(2'-butyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4066,CCC(C)NCCNCCNC(C)CC,"InChI=1S/C12H29N3/c1-5-11(3)14-9-7-13-8-10-15-12(4)6-2/h11-15H,5-10H2,1-4H3",pKaH2,9.08,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(2'-butyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4066,CCC(C)NCCNCCNC(C)CC,"InChI=1S/C12H29N3/c1-5-11(3)14-9-7-13-8-10-15-12(4)6-2/h11-15H,5-10H2,1-4H3",pKaH3,3.6,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(2'-butyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4067,CC(C)(C)NCCNCCNC(C)(C)C,"InChI=1S/C12H29N3/c1-11(2,3)14-9-7-13-8-10-15-12(4,5)6/h13-15H,7-10H2,1-6H3",pKaH1,10.4,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(t-butyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4067,CC(C)(C)NCCNCCNC(C)(C)C,"InChI=1S/C12H29N3/c1-11(2,3)14-9-7-13-8-10-15-12(4,5)6/h13-15H,7-10H2,1-6H3",pKaH2,9.16,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(t-butyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4067,CC(C)(C)NCCNCCNC(C)(C)C,"InChI=1S/C12H29N3/c1-11(2,3)14-9-7-13-8-10-15-12(4,5)6/h13-15H,7-10H2,1-6H3",pKaH3,3.57,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(t-butyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4068,CC1CCCCC1NCCNCCNC1CCCCC1C,"InChI=1S/C18H37N3/c1-15-7-3-5-9-17(15)20-13-11-19-12-14-21-18-10-6-4-8-16(18)2/h15-21H,3-14H2,1-2H3",pKaH1,10.1,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,7-bis(2'-methylcyclohexyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4068,CC1CCCCC1NCCNCCNC1CCCCC1C,"InChI=1S/C18H37N3/c1-15-7-3-5-9-17(15)20-13-11-19-12-14-21-18-10-6-4-8-16(18)2/h15-21H,3-14H2,1-2H3",pKaH2,9.1,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,7-bis(2'-methylcyclohexyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4068,CC1CCCCC1NCCNCCNC1CCCCC1C,"InChI=1S/C18H37N3/c1-15-7-3-5-9-17(15)20-13-11-19-12-14-21-18-10-6-4-8-16(18)2/h15-21H,3-14H2,1-2H3",pKaH3,3.5,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,7-bis(2'-methylcyclohexyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4069,CCC(CC)NCCNCCNC(CC)CC,"InChI=1S/C14H33N3/c1-5-13(6-2)16-11-9-15-10-12-17-14(7-3)8-4/h13-17H,5-12H2,1-4H3",pKaH1,10.12,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(3'-pentyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4069,CCC(CC)NCCNCCNC(CC)CC,"InChI=1S/C14H33N3/c1-5-13(6-2)16-11-9-15-10-12-17-14(7-3)8-4/h13-17H,5-12H2,1-4H3",pKaH2,8.95,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(3'-pentyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4069,CCC(CC)NCCNCCNC(CC)CC,"InChI=1S/C14H33N3/c1-5-13(6-2)16-11-9-15-10-12-17-14(7-3)8-4/h13-17H,5-12H2,1-4H3",pKaH3,3.3,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,7-bis(3'-pentyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,20 (assumed), -perrin_supp4070,CC(Cc1ccccc1)NCCNCCNC(C)Cc1ccccc1,"InChI=1S/C22H33N3/c1-19(17-21-9-5-3-6-10-21)24-15-13-23-14-16-25-20(2)18-22-11-7-4-8-12-22/h3-12,19-20,23-25H,13-18H2,1-2H3",pKaH1,9.4,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,7-bis(1'-phenyl-2'-propyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4070,CC(Cc1ccccc1)NCCNCCNC(C)Cc1ccccc1,"InChI=1S/C22H33N3/c1-19(17-21-9-5-3-6-10-21)24-15-13-23-14-16-25-20(2)18-22-11-7-4-8-12-22/h3-12,19-20,23-25H,13-18H2,1-2H3",pKaH2,8.18,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,7-bis(1'-phenyl-2'-propyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4070,CC(Cc1ccccc1)NCCNCCNC(C)Cc1ccccc1,"InChI=1S/C22H33N3/c1-19(17-21-9-5-3-6-10-21)24-15-13-23-14-16-25-20(2)18-22-11-7-4-8-12-22/h3-12,19-20,23-25H,13-18H2,1-2H3",pKaH3,3.25,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,7-bis(1'-phenyl-2'-propyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4071,CC(C)NCCNCCNC(C)C,"InChI=1S/C10H25N3/c1-9(2)12-7-5-11-6-8-13-10(3)4/h9-13H,5-8H2,1-4H3",pKaH1,10.21,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(2'-propyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4071,CC(C)NCCNCCNC(C)C,"InChI=1S/C10H25N3/c1-9(2)12-7-5-11-6-8-13-10(3)4/h9-13H,5-8H2,1-4H3",pKaH2,9.01,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(2'-propyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4071,CC(C)NCCNCCNC(C)C,"InChI=1S/C10H25N3/c1-9(2)12-7-5-11-6-8-13-10(3)4/h9-13H,5-8H2,1-4H3",pKaH3,3.92,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(2'-propyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4072,C1CCC(NCCNCCNC2CCCCC2)CC1,"InChI=1S/C16H33N3/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16/h15-19H,1-14H2",pKaH1,10.1,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,7-dicyclohexyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4072,C1CCC(NCCNCCNC2CCCCC2)CC1,"InChI=1S/C16H33N3/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16/h15-19H,1-14H2",pKaH2,9.2,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,7-dicyclohexyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4072,C1CCC(NCCNCCNC2CCCCC2)CC1,"InChI=1S/C16H33N3/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16/h15-19H,1-14H2",pKaH3,3.4,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,7-dicyclohexyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4073,CCNCCNCCNCC,"InChI=1S/C8H21N3/c1-3-9-5-7-11-8-6-10-4-2/h9-11H,3-8H2,1-2H3",pKaH1,10.02,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-diethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4073,CCNCCNCCNCC,"InChI=1S/C8H21N3/c1-3-9-5-7-11-8-6-10-4-2/h9-11H,3-8H2,1-2H3",pKaH2,8.72,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-diethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4073,CCNCCNCCNCC,"InChI=1S/C8H21N3/c1-3-9-5-7-11-8-6-10-4-2/h9-11H,3-8H2,1-2H3",pKaH3,3.67,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-diethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4074,CCN(CC)CCN(CC)CCN(CC)CC,"InChI=1S/C14H33N3/c1-6-15(7-2)11-13-17(10-5)14-12-16(8-3)9-4/h6-14H2,1-5H3",pKaH1,9.8,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,1,4,7,7-pentaethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4074,CCN(CC)CCN(CC)CCN(CC)CC,"InChI=1S/C14H33N3/c1-6-15(7-2)11-13-17(10-5)14-12-16(8-3)9-4/h6-14H2,1-5H3",pKaH2,8.68,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,1,4,7,7-pentaethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4074,CCN(CC)CCN(CC)CCN(CC)CC,"InChI=1S/C14H33N3/c1-6-15(7-2)11-13-17(10-5)14-12-16(8-3)9-4/h6-14H2,1-5H3",pKaH3,3.41,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,1,4,7,7-pentaethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4075,CN(C)CCN(C)CCN(C)C,"InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3",pKaH1,9.35,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"1,1,4,7,7-pentamethyl- iethylenetriamine",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4075,CN(C)CCN(C)CCN(C)C,"InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3",pKaH2,8.12,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"1,1,4,7,7-pentamethyl- iethylenetriamine",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4075,CN(C)CCN(C)CCN(C)C,"InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3",pKaH3,2.73,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"1,1,4,7,7-pentamethyl- iethylenetriamine",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4076,CCN(CC)CCNCCN(CC)CC,"InChI=1S/C12H29N3/c1-5-14(6-2)11-9-13-10-12-15(7-3)8-4/h13H,5-12H2,1-4H3",pKaH1,9.73,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,1,7,7-tetraethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4076,CCN(CC)CCNCCN(CC)CC,"InChI=1S/C12H29N3/c1-5-14(6-2)11-9-13-10-12-15(7-3)8-4/h13H,5-12H2,1-4H3",pKaH2,8.56,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,1,7,7-tetraethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4076,CCN(CC)CCNCCN(CC)CC,"InChI=1S/C12H29N3/c1-5-14(6-2)11-9-13-10-12-15(7-3)8-4/h13H,5-12H2,1-4H3",pKaH3,3.59,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,1,7,7-tetraethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4077,CCNCCN(CC)CCNCC,"InChI=1S/C10H25N3/c1-4-11-7-9-13(6-3)10-8-12-5-2/h11-12H,4-10H2,1-3H3",pKaH1,10,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,4,7-triethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4077,CCNCCN(CC)CCNCC,"InChI=1S/C10H25N3/c1-4-11-7-9-13(6-3)10-8-12-5-2/h11-12H,4-10H2,1-3H3",pKaH2,9.1,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,4,7-triethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4077,CCNCCN(CC)CCNCC,"InChI=1S/C10H25N3/c1-4-11-7-9-13(6-3)10-8-12-5-2/h11-12H,4-10H2,1-3H3",pKaH3,2.64,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,4,7-triethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4078,C[N+](C)(C)CCN.Cl.[Cl-],"InChI=1S/C5H15N2.2ClH/c1-7(2,3)5-4-6;;/h4-6H2,1-3H3;2*1H/q+1;;/p-1",pKaH1,7.68,0,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,(2-Aminoethyl) trimethylammonium chloride hydrochloride,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4078,C[N+](C)(C)CCN.Cl.[Cl-],"InChI=1S/C5H15N2.2ClH/c1-7(2,3)5-4-6;;/h4-6H2,1-3H3;2*1H/q+1;;/p-1",pKaH1,7.1,20,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,(2-Aminoethyl) trimethylammonium chloride hydrochloride,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4078,C[N+](C)(C)CCN.Cl.[Cl-],"InChI=1S/C5H15N2.2ClH/c1-7(2,3)5-4-6;;/h4-6H2,1-3H3;2*1H/q+1;;/p-1",pKaH1,6.68,37,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,(2-Aminoethyl) trimethylammonium chloride hydrochloride,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4080,CC(=O)OCCCN(C)C,"InChI=1S/C7H15NO2/c1-7(9)10-6-4-5-8(2)3/h4-6H2,1-3H3",pKaH1,9,not_stated,,E,Uncertain,G37,,,"propane, 1-acetoxy-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4081,CC(=O)OC(C)CN(C)C,"InChI=1S/C7H15NO2/c1-6(5-8(3)4)10-7(2)9/h6H,5H2,1-4H3",pKaH1,8.32,25,C=1.3*10-3M,E3ag,Approximate,T4,,,"propane, 2-acetoxy-1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4082,C=CCN(CC(C)O)CC(C)O,"InChI=1S/C9H19NO2/c1-4-5-10(6-8(2)11)7-9(3)12/h4,8-9,11-12H,1,5-7H2,2-3H3",pKaH1,8.2,25,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-allyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4082,C=CCN(CC(C)O)CC(C)O,"InChI=1S/C9H19NO2/c1-4-5-10(6-8(2)11)7-9(3)12/h4,8-9,11-12H,1,5-7H2,2-3H3",pKaH1,7.9,39,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-allyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4082,C=CCN(CC(C)O)CC(C)O,"InChI=1S/C9H19NO2/c1-4-5-10(6-8(2)11)7-9(3)12/h4,8-9,11-12H,1,5-7H2,2-3H3",pKaH1,7.5,58,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-allyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4083,CC(C)C(O)C(=N)N,"InChI=1S/C5H12N2O/c1-3(2)4(8)5(6)7/h3-4,8H,1-2H3,(H3,6,7)",pKaH1,11.35,25,"I=0.1(KCl), ""mixed"" constant","E3bg, R3h",Approximate,G24,,,"propane, 1-amidino-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4083,CC(C)C(O)C(=N)N,"InChI=1S/C5H12N2O/c1-3(2)4(8)5(6)7/h3-4,8H,1-2H3,(H3,6,7)",pKa1,13.09,25,"I=0.1(KCl), ""mixed"" constant","E3bg, R3h",Uncertain,G24,,,"propane, 1-amidino-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp4084,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,11.379,0,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Reliable,C33,,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4084,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,11.097,10,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Reliable,C33,,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4084,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,10.789,20,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Reliable,C33,,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4084,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,10.403,30,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Reliable,C33,,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4084,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,10.087,40,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Reliable,C33,,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4084,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,9.788,50,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Reliable,C33,,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4084,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,10.74,20,"C=0.05M, I<0.04",E3bh,Approximate,A30,Thermodynamic quantities are derived from the results,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4085,NCCCNCCCN,"InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2",pKaH1,10.65,25,"C=0.001M, I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,V2,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4085,NCCCNCCCN,"InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2",pKaH2,9.57,25,"C=0.001M, I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,V2,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4085,NCCCNCCCN,"InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2",pKaH3,7.72,25,"C=0.001M, I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,V2,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH1,10.84,10,I=0.002,E3bg,Approximate,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH1,10.74,20,I=0.002,E3bg,Approximate,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH1,10.33,30,I=0.002,E3bg,Approximate,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH1,10.07,40,I=0.002,E3bg,Approximate,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH2,9.91,10,I=0.002,E3bg,Uncertain,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH3,7.19,10,I=0.002,E3bg,Uncertain,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH2,9.55,20,I=0.002,E3bg,Uncertain,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH3,6.55,20,I=0.002,E3bg,Uncertain,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH2,9.19,30,I=0.002,E3bg,Uncertain,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH3,6.32,30,I=0.002,E3bg,Uncertain,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH2,9.05,40,I=0.002,E3bg,Uncertain,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH3,6.47,40,I=0.002,E3bg,Uncertain,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4087,CC(C#N)CN,"InChI=1S/C4H8N2/c1-4(2-5)3-6/h4H,2,5H2,1H3",pKaH1,7.75,20,C=0.1M,E3bg,Approximate,G18,,,"propane, 1-amino-2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4088,CC(N)CC#N,"InChI=1S/C4H8N2/c1-4(6)2-3-5/h4H,2,6H2,1H3",pKaH1,7.85,20,C=0.1M,E3bg,Approximate,G18,,,"propane, 2-amino-1-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH1,10.66,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH2,8.52,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH1,10.56,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH2,8.44,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH1,10.44,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH2,8.34,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH1,10.37,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH2,8.24,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH1,10.28,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH2,8.09,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH1,10.19,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH2,7.83,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.8553,23,"(m), I=0.02-0.10 corrected for complex formation with Ag",O,Approximate,I3,Thermodynamic quantities are derived from the results," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1 (assumed), -perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.6792,5,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.5158,10,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.3602,15,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.2124,20,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.0686,25,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.9336,30,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.8006,35,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.6756,40,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.5515,45,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.438,50,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.3204,55,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.2098,60,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.12,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,Thermodynamic quantities are derived from the results," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, -perrin_supp4091,CC(C)(C)CN,"InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3",pKaH1,9.85,25,,E,,P50,,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH1,10.48,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH2,8.17,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH1,10.37,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH2,8.02,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH1,10.23,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH2,7.98,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH1,10.08,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH2,7.8,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH1,9.94,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH2,7.67,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH1,9.73,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH2,7.55,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4093,CC(O)CN,"InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3",pKaH1,10.277,,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4093,CC(O)CN,"InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3",pKaH1,9.937,10,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4093,CC(O)CN,"InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3",pKaH1,9.619,20,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4093,CC(O)CN,"InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3",pKaH1,9.324,30,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4093,CC(O)CN,"InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3",pKaH1,9.046,40,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4093,CC(O)CN,"InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3",pKaH1,8.787,50,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4093,CC(O)CN,"InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3",pKaH1,8.541,60,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4094,NCCCO,"InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2",pKaH1,10.16,20,"C=0.05M, I<0.04",E3bh,Approximate,A30,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4094,NCCCO,"InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2",pKaH1,10.11,23,"C=0.01M, I=0.011",E3dg,Approximate,I3,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, -perrin_supp4095,CC(N)C(N)=NO,"InChI=1S/C3H9N3O/c1-2(4)3(5)6-7/h2,7H,4H2,1H3,(H2,5,6)",pKaH1,9.15,20,C=0.1M,E3bg,Approximate,G18,,,"propane, 1-amino-2-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4095,CC(N)C(N)=NO,"InChI=1S/C3H9N3O/c1-2(4)3(5)6-7/h2,7H,4H2,1H3,(H2,5,6)",pKaH2,3.65,20,C=0.1M,E3bg,Approximate,G18,,,"propane, 1-amino-2-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4096,CC(N)CC(N)=NO,"InChI=1S/C4H11N3O/c1-3(5)2-4(6)7-8/h3,8H,2,5H2,1H3,(H2,6,7)",pKaH1,9.15,20,C=0.1M,E3bg,Approximate,G18,,,"propane, 2-amino-1-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4096,CC(N)CC(N)=NO,"InChI=1S/C4H11N3O/c1-3(5)2-4(6)7-8/h3,8H,2,5H2,1H3,(H2,6,7)",pKaH2,3.75,20,C=0.1M,E3bg,Approximate,G18,,,"propane, 2-amino-1-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4097,NCCCNCCO,"InChI=1S/C5H14N2O/c6-2-1-3-7-4-5-8/h7-8H,1-6H2",pKaH1,10.19,25,I=0.02-2.0(NaClO4),E3bg,Approximate,N17,,,"propane, 1-amino-3-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4097,NCCCNCCO,"InChI=1S/C5H14N2O/c6-2-1-3-7-4-5-8/h7-8H,1-6H2",pKaH2,7.949,25,I=0.02-2.0(NaClO4),E3bg,Approximate,N17,,,"propane, 1-amino-3-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4098,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,9.599,0,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4098,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,9.257,10,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4098,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.941,20,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4098,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.649,30,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4098,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.377,40,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4098,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.125,50,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4098,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,7.891,60,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4099,CC(C)(N)CO,"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3",pKaH1,10.562,0,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4099,CC(C)(N)CO,"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3",pKaH1,10.194,10,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4099,CC(C)(N)CO,"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3",pKaH1,9.853,20,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4099,CC(C)(N)CO,"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3",pKaH1,9.535,30,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4099,CC(C)(N)CO,"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3",pKaH1,9.24,40,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4099,CC(C)(N)CO,"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3",pKaH1,8.963,50,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4099,CC(C)(N)CO,"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3",pKaH1,8.705,60,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4100,CC(C)CN,"InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3",pKaH1,10.48,25,,E3b,Approximate,C16,,,"propane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4101,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,11.439,5,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,H35,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4101,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,11.24,10,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,H35,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4101,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,11.048,15,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,H35,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4101,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,10.862,20,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,H35,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4101,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,10.685,25,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,H35,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4101,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,10.511,30,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,H35,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4101,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,10.341,35,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,H35,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4102,NCC(Cl)(Cl)C(Cl)(Cl)Cl,"InChI=1S/C3H4Cl5N/c4-2(5,1-9)3(6,7)8/h1,9H2",pKb,7.42,23,,E3bg,Approximate,R19,,,"propane, 1-amino-2,2,3,3,3-pentachloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH1,10.92,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH2,8.8,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH1,10.57,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH2,8.53,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH1,10.45,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH2,8.42,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH1,10.32,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH2,8.3,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH1,10.16,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH2,8.19,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH1,9.92,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH2,7.89,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4104,NCC(Cl)(Cl)CCl,"InChI=1S/C3H6Cl3N/c4-1-3(5,6)2-7/h1-2,7H2",pKb,8,23,,E3bg,Approximate,R19,,,"propane, 1-amino-2,2,3-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp4105,NCCCNCCCNCCCN,"InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2",pKaH1,10.61,20,"C=0.001M, I=0.1(NaNO3), concentration constants",E3bg,Approximate,T12,,,"propane, 1,3-bis(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4105,NCCCNCCCNCCCN,"InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2",pKaH2,9.98,20,"C=0.001M, I=0.1(NaNO3), concentration constants",E3bg,Approximate,T12,,,"propane, 1,3-bis(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4105,NCCCNCCCNCCCN,"InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2",pKaH3,8.69,20,"C=0.001M, I=0.1(NaNO3), concentration constants",E3bg,Approximate,T12,,,"propane, 1,3-bis(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4105,NCCCNCCCNCCCN,"InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2",pKaH4,7.35,20,"C=0.001M, I=0.1(NaNO3), concentration constants",E3bg,Approximate,T12,,,"propane, 1,3-bis(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4106,CC(C)(C)NCCCNC(C)(C)C,"InChI=1S/C11H26N2/c1-10(2,3)12-8-7-9-13-11(4,5)6/h12-13H,7-9H2,1-6H3",pKaH1,1.27,20,,E3bg,Approximate,E23,,,"propane, 1,3-bis(t-butylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4106,CC(C)(C)NCCCNC(C)(C)C,"InChI=1S/C11H26N2/c1-10(2,3)12-8-7-9-13-11(4,5)6/h12-13H,7-9H2,1-6H3",pKa1,9.34,20,,E3bg,Approximate,E23,,,"propane, 1,3-bis(t-butylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH1,9.91,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH2,7.7,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH1,9.82,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH2,7.65,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH1,9.74,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH2,7.51,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH1,9.66,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH2,7.43,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH1,9.52,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH2,7.36,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH1,9.47,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH2,7.21,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH1,10.87,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH2,8.97,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH1,10.74,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH2,8.77,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH1,10.63,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH2,8.68,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH1,10.47,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH2,8.51,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH1,10.38,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH2,8.42,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH1,10.18,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH2,8.24,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4109,CC(C)N(CCO)CCO,"InChI=1S/C7H17NO2/c1-7(2)8(3-5-9)4-6-10/h7,9-10H,3-6H2,1-2H3",pKaH1,9.25,15,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 2-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4109,CC(C)N(CCO)CCO,"InChI=1S/C7H17NO2/c1-7(2)8(3-5-9)4-6-10/h7,9-10H,3-6H2,1-2H3",pKaH1,9.19,20,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 2-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4109,CC(C)N(CCO)CCO,"InChI=1S/C7H17NO2/c1-7(2)8(3-5-9)4-6-10/h7,9-10H,3-6H2,1-2H3",pKaH1,9.09,25,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 2-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4109,CC(C)N(CCO)CCO,"InChI=1S/C7H17NO2/c1-7(2)8(3-5-9)4-6-10/h7,9-10H,3-6H2,1-2H3",pKaH1,8.91,35,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 2-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4109,CC(C)N(CCO)CCO,"InChI=1S/C7H17NO2/c1-7(2)8(3-5-9)4-6-10/h7,9-10H,3-6H2,1-2H3",pKaH1,8.79,45,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 2-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4109,CC(C)N(CCO)CCO,"InChI=1S/C7H17NO2/c1-7(2)8(3-5-9)4-6-10/h7,9-10H,3-6H2,1-2H3",pKaH1,8.58,55,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 2-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4110,CC(C)CN(CCO)CCO,"InChI=1S/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3",pKaH1,9.34,15,"I=0-0.1, extrapolated to I=01",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 1-(bis-2-hydroxyethyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4110,CC(C)CN(CCO)CCO,"InChI=1S/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3",pKaH1,9.19,20,"I=0-0.1, extrapolated to I=01",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 1-(bis-2-hydroxyethyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4110,CC(C)CN(CCO)CCO,"InChI=1S/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3",pKaH1,9.07,25,"I=0-0.1, extrapolated to I=01",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 1-(bis-2-hydroxyethyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4110,CC(C)CN(CCO)CCO,"InChI=1S/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3",pKaH1,8.87,35,"I=0-0.1, extrapolated to I=01",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 1-(bis-2-hydroxyethyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4110,CC(C)CN(CCO)CCO,"InChI=1S/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3",pKaH1,8.64,45,"I=0-0.1, extrapolated to I=01",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 1-(bis-2-hydroxyethyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4110,CC(C)CN(CCO)CCO,"InChI=1S/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3",pKaH1,8.47,55,"I=0-0.1, extrapolated to I=01",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 1-(bis-2-hydroxyethyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4111,CC(O)CN(CCO)C(C)(C)C,"InChI=1S/C9H21NO2/c1-8(12)7-10(5-6-11)9(2,3)4/h8,11-12H,5-7H2,1-4H3",pKaH1,9.2,25,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4111,CC(O)CN(CCO)C(C)(C)C,"InChI=1S/C9H21NO2/c1-8(12)7-10(5-6-11)9(2,3)4/h8,11-12H,5-7H2,1-4H3",pKaH1,9,31,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4111,CC(O)CN(CCO)C(C)(C)C,"InChI=1S/C9H21NO2/c1-8(12)7-10(5-6-11)9(2,3)4/h8,11-12H,5-7H2,1-4H3",pKaH1,8.8,40,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4111,CC(O)CN(CCO)C(C)(C)C,"InChI=1S/C9H21NO2/c1-8(12)7-10(5-6-11)9(2,3)4/h8,11-12H,5-7H2,1-4H3",pKaH1,8.2,58,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4112,CC(O)CN(CCCO)C(C)(C)C,"InChI=1S/C10H23NO2/c1-9(13)8-11(6-5-7-12)10(2,3)4/h9,12-13H,5-8H2,1-4H3",pKaH1,9.4,25,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-t-butyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4112,CC(O)CN(CCCO)C(C)(C)C,"InChI=1S/C10H23NO2/c1-9(13)8-11(6-5-7-12)10(2,3)4/h9,12-13H,5-8H2,1-4H3",pKaH1,8.8,39,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-t-butyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4112,CC(O)CN(CCCO)C(C)(C)C,"InChI=1S/C10H23NO2/c1-9(13)8-11(6-5-7-12)10(2,3)4/h9,12-13H,5-8H2,1-4H3",pKaH1,8.3,58,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-t-butyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4113,CCCC(=O)OC(C)CN(C)C,"InChI=1S/C9H19NO2/c1-5-6-9(11)12-8(2)7-10(3)4/h8H,5-7H2,1-4H3",pKaH1,8.27,25,C=1-2x10-3M,E3ag,Approximate,T4,,,"propane, 2-butyryloxy-1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,9.72,25,I=0.040 to 0.35,E3bg,Reliable,P44,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,6.607,25,I=0.040 to 0.35,E3bg,Reliable,P44,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,9.91,25,"I=0.5(KNO3), ""mixed"" constants",E3bg,Approximate,V1,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,7.06,25,"I=0.5(KNO3), ""mixed"" constants",E3bg,Approximate,V1,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,10.298,10,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,7.051,10,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,9.817,25,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,6.607,25,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,9.436,40,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,6.235,40,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,9.084,50,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,5.9,50,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.55,25,"I=0.5(KNO3). ""mixed"" constants",E3bg,Approximate,V1,,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.88,25,"I=0.5(KNO3). ""mixed"" constants",E3bg,Approximate,V1,,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.51,25,I=0.03-2.0(NaClO4),E3bg,Approximate,N11,,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.48,25,I=0.03-2.0(NaClO4),E3bg,Approximate,N11,,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.64,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.65,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.48,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.54,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.34,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.44,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.22,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.23,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.13,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.12,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,9.97,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,7.88,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4116,NCC(CN)CN,"InChI=1S/C4H13N3/c5-1-4(2-6)3-7/h4H,1-3,5-7H2",pKaH1,10.38,20,I=0.1(NaNO3) Insufficient details,,Uncertain,A34,,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4116,NCC(CN)CN,"InChI=1S/C4H13N3/c5-1-4(2-6)3-7/h4H,1-3,5-7H2",pKaH2,8.56,20,I=0.1(NaNO3) Insufficient details,,Uncertain,A34,,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4116,NCC(CN)CN,"InChI=1S/C4H13N3/c5-1-4(2-6)3-7/h4H,1-3,5-7H2",pKaH3,6.43,20,I=0.1(NaNO3) Insufficient details,,Uncertain,A34,,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4117,NCC(CN)(CN)CN,"InChI=1S/C5H16N4/c6-1-5(2-7,3-8)4-9/h1-4,6-9H2",pKaH1,9.89,25,"I=0.1(KNO3), C=0.006M, concentration constants",E3bg,Approximate,Z9,,,"propane, 1,3-diamino-2,2-bisaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4117,NCC(CN)(CN)CN,"InChI=1S/C5H16N4/c6-1-5(2-7,3-8)4-9/h1-4,6-9H2",pKaH2,8.17,25,"I=0.1(KNO3), C=0.006M, concentration constants",E3bg,Approximate,Z9,,,"propane, 1,3-diamino-2,2-bisaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4117,NCC(CN)(CN)CN,"InChI=1S/C5H16N4/c6-1-5(2-7,3-8)4-9/h1-4,6-9H2",pKaH3,5.67,25,"I=0.1(KNO3), C=0.006M, concentration constants",E3bg,Approximate,Z9,,,"propane, 1,3-diamino-2,2-bisaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4117,NCC(CN)(CN)CN,"InChI=1S/C5H16N4/c6-1-5(2-7,3-8)4-9/h1-4,6-9H2",pKaH4,3.03,25,"I=0.1(KNO3), C=0.006M, concentration constants",E3bg,Approximate,Z9,,,"propane, 1,3-diamino-2,2-bisaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4118,CC(C)(N)CN,"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",pKaH1,9.82,25,I=0.02-2.0(NaClO4),E,Approximate,N8,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4118,CC(C)(N)CN,"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",pKaH2,6.246,25,I=0.02-2.0(NaClO4),E,Approximate,N8,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4118,CC(C)(N)CN,"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",pKaH1,9.42,25,I=0.040 to 0.35,E3bg,Approximate,P44,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4118,CC(C)(N)CN,"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",pKaH2,6.178,25,I=0.040 to 0.35,E3bg,Approximate,P44,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4119,CCOP(=O)(CCCN(CC)CC)OCC,"InChI=1S/C11H26NO3P/c1-5-12(6-2)10-9-11-16(13,14-7-3)15-8-4/h5-11H2,1-4H3",pKaH1,9.35,25,C=0.0025M,E3bg,Approximate,A3,,,"propane, 1-diethoxyphosphinyl-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4120,CCOP(=O)(OCC)OCCCN(CC)CC,"InChI=1S/C11H26NO4P/c1-5-12(6-2)10-9-11-16-17(13,14-7-3)15-8-4/h5-11H2,1-4H3",pKaH1,9.4,25,C=0.0025M,E3bg,Approximate,A3,,,"propane, 1-diethoxyphosphinyloxy-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.9314,0,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.8344,5,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.7429,10,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.6536,15,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.5665,20,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.4835,25,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.4013,30,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.3212,35,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.2441,40,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.169,45,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.0959,50,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.46,25,C=0.01M,E3bg,Approximate,L19,Thermodynamic quantities are derived from the results,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4122,OCCNC(CO)(CO)CO,"InChI=1S/C6H15NO4/c8-2-1-7-6(3-9,4-10)5-11/h7-11H,1-5H2",pKaH1,7.83,25,C=0.01M,E3bg,Approximate,L19,,,"propane, 1,3-dihydroxy-2-(2-hydroxyethyl)amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4123,CN(C)CC(C)(C)C,"InChI=1S/C7H17N/c1-7(2,3)6-8(4)5/h6H2,1-5H3",pKaH1,9.75,25,,E,,P50,,,"propane, 1-dimethylamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4124,CN(C)CCCO,"InChI=1S/C5H13NO/c1-6(2)4-3-5-7/h7H,3-5H2,1-2H3",pKaH1,9.3,not_stated,,E,Uncertain,G37,,,"propane, 1-dimethylamino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4125,COCCCN(C)C,"InChI=1S/C6H15NO/c1-7(2)5-4-6-8-3/h4-6H2,1-3H3",pKaH1,9.36,25,C=0.05M,E3bg,Approximate,L35,,,"propane, 1-dimethylamino-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4126,CCC(=O)OC(C)CN(C)C,"InChI=1S/C8H17NO2/c1-5-8(10)11-7(2)6-9(3)4/h7H,5-6H2,1-4H3",pKaH1,8.26,25,C=1-3x10-3M,E3ag,Approximate,T4,,,1-dimethylamino-2-propionyloxy- Propane,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4127,CCCN(CCC)CCC,"InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3",pKaH1,10.66,25,,E3b,Approximate,C16,,,"propane, dipropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4128,C=CC(C)(C)NC(C)(C)C=C,"InChI=1S/C10H19N/c1-7-9(3,4)11-10(5,6)8-2/h7-8,11H,1-2H2,3-6H3",pKaH1,10.1,25,Insufficient details,,Uncertain,H30,,,"propane, 2-ethenyl-2-(1,1-dimethylallyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4129,CCN(CCO)CC(C)O,"InChI=1S/C7H17NO2/c1-3-8(4-5-9)6-7(2)10/h7,9-10H,3-6H2,1-2H3",pKaH1,8.9,25,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4129,CCN(CCO)CC(C)O,"InChI=1S/C7H17NO2/c1-3-8(4-5-9)6-7(2)10/h7,9-10H,3-6H2,1-2H3",pKaH1,8.75,31,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4129,CCN(CCO)CC(C)O,"InChI=1S/C7H17NO2/c1-3-8(4-5-9)6-7(2)10/h7,9-10H,3-6H2,1-2H3",pKaH1,8.4,39,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4129,CCN(CCO)CC(C)O,"InChI=1S/C7H17NO2/c1-3-8(4-5-9)6-7(2)10/h7,9-10H,3-6H2,1-2H3",pKaH1,8.45,44.5,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4129,CCN(CCO)CC(C)O,"InChI=1S/C7H17NO2/c1-3-8(4-5-9)6-7(2)10/h7,9-10H,3-6H2,1-2H3",pKaH1,8.1,58,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4130,C#CC(C)(C)NC(C)(C)C=C,"InChI=1S/C10H17N/c1-7-9(3,4)11-10(5,6)8-2/h1,8,11H,2H2,3-6H3",pKaH1,8.2,25,Insufficient details,,Uncertain,H30,,,"propane, 2-ethynyl-2-(1,1-dimethylallyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4131,C#CC(C)(C)NC(C)(C)C#C,"InChI=1S/C10H15N/c1-7-9(3,4)11-10(5,6)8-2/h1-2,11H,3-6H3",pKaH1,6.45,25,Insufficient details,,Uncertain,H30,,,"propane, 2-ethynyl-2-(1,1-dimethylpropargyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4132,C#CC(C)(C)N(C)C(C)(C)C#C,"InChI=1S/C11H17N/c1-8-10(3,4)12(7)11(5,6)9-2/h1-2H,3-7H3",pKaH1,6.65,25,Insufficient details,,Uncertain,H30,,,"propane, 2-ethynyl-2-[(1,1-dimethylpropargyl)-N-methyl]amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4132a,CC(O)CN(C)CCO,"InChI=1S/C6H15NO2/c1-6(9)5-7(2)3-4-8/h6,8-9H,3-5H2,1-2H3",pKaH1,8.7,25,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4132a,CC(O)CN(C)CCO,"InChI=1S/C6H15NO2/c1-6(9)5-7(2)3-4-8/h6,8-9H,3-5H2,1-2H3",pKaH1,8.1,39,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4132a,CC(O)CN(C)CCO,"InChI=1S/C6H15NO2/c1-6(9)5-7(2)3-4-8/h6,8-9H,3-5H2,1-2H3",pKaH1,8.15,40,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4132a,CC(O)CN(C)CCO,"InChI=1S/C6H15NO2/c1-6(9)5-7(2)3-4-8/h6,8-9H,3-5H2,1-2H3",pKaH1,7.8,57,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4132a,CC(O)CN(C)CCO,"InChI=1S/C6H15NO2/c1-6(9)5-7(2)3-4-8/h6,8-9H,3-5H2,1-2H3",pKaH1,7.7,58,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4133,CCCN(CCO)CC(C)O,"InChI=1S/C8H19NO2/c1-3-4-9(5-6-10)7-8(2)11/h8,10-11H,3-7H2,1-2H3",pKaH1,8.9,25,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4133,CCCN(CCO)CC(C)O,"InChI=1S/C8H19NO2/c1-3-4-9(5-6-10)7-8(2)11/h8,10-11H,3-7H2,1-2H3",pKaH1,8.6,31,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4133,CCCN(CCO)CC(C)O,"InChI=1S/C8H19NO2/c1-3-4-9(5-6-10)7-8(2)11/h8,10-11H,3-7H2,1-2H3",pKaH1,8.4,40,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4133,CCCN(CCO)CC(C)O,"InChI=1S/C8H19NO2/c1-3-4-9(5-6-10)7-8(2)11/h8,10-11H,3-7H2,1-2H3",pKaH1,8,58,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4134,CCCN(CCCO)CC(C)O,"InChI=1S/C9H21NO2/c1-3-5-10(6-4-7-11)8-9(2)12/h9,11-12H,3-8H2,1-2H3",pKaH1,8.9,25,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxypropyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4134,CCCN(CCCO)CC(C)O,"InChI=1S/C9H21NO2/c1-3-5-10(6-4-7-11)8-9(2)12/h9,11-12H,3-8H2,1-2H3",pKaH1,8.4,39,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxypropyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4134,CCCN(CCCO)CC(C)O,"InChI=1S/C9H21NO2/c1-3-5-10(6-4-7-11)8-9(2)12/h9,11-12H,3-8H2,1-2H3",pKaH1,8.1,58,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxypropyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4135,CC(C)=NO,"InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3",pKaH1,1.92,20,"Computed from eqm. hydrolysis data of Olander, Z. Physik. Chem., 129, 1(1927)",Analysis,Uncertain,C25,,,"propane, 2-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4136,CC(C)NC(C)C,"InChI=1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3",pKaH1,11.2,25,,E3bg,Approximate,C16,,,"propane, 2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4137,CCCNCCNCCNC(C)C,"InChI=1S/C10H25N3/c1-4-5-11-6-7-12-8-9-13-10(2)3/h10-13H,4-9H2,1-3H3",pKaH1,10.21,20,"C=0.001-0.008M, extrapolated to I=0",E3bg,Approximate,G3,,,"propane, 2-(2-propylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4137,CCCNCCNCCNC(C)C,"InChI=1S/C10H25N3/c1-4-5-11-6-7-12-8-9-13-10(2)3/h10-13H,4-9H2,1-3H3",pKaH2,9.01,20,"C=0.001-0.008M, extrapolated to I=0",E3bg,Approximate,G3,,,"propane, 2-(2-propylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4137,CCCNCCNCCNC(C)C,"InChI=1S/C10H25N3/c1-4-5-11-6-7-12-8-9-13-10(2)3/h10-13H,4-9H2,1-3H3",pKaH3,3.92,20,"C=0.001-0.008M, extrapolated to I=0",E3bg,Approximate,G3,,,"propane, 2-(2-propylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4138,NCC(Cl)=C(Cl)Cl,"InChI=1S/C3H4Cl3N/c4-2(1-7)3(5)6/h1,7H2",pKb,6.72,22,,E3bg,Approximate,R19,,,"prop-2-ene, 1-amino-2,3,3-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp4139,C#CCN(CC)CC,"InChI=1S/C7H13N/c1-4-7-8(5-2)6-3/h1H,5-7H2,2-3H3",pKaH1,7.97,25,C=0.003-0.008M,E3bg,Approximate,K37,,,"prop-2-yne, diethylamino-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp4140,C#CCN(C)C,"InChI=1S/C5H9N/c1-4-5-6(2)3/h1H,5H2,2-3H3",pKaH1,7.45,25,C=0.003-0.008M,E3bg,Approximate,K37,,,"prop-2-yne, dimethylamino-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp4141,CC(=O)OCCCCN(C)C,"InChI=1S/C8H17NO2/c1-8(10)11-7-5-4-6-9(2)3/h4-7H2,1-3H3",pKaH1,9.35,not_stated,,E,Uncertain,G37,,,"butane, 1-acetoxy-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4142,CC(C)C(C)(O)C(=N)N,"InChI=1S/C6H14N2O/c1-4(2)6(3,9)5(7)8/h4,9H,1-3H3,(H3,7,8)",pKaH1,11.6,25,"I=0.1(KCl), ""mixed"" constant","E3bg, R3h",Approximate,G24,,,"butane, 2-amidino-2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4142,CC(C)C(C)(O)C(=N)N,"InChI=1S/C6H14N2O/c1-4(2)6(3,9)5(7)8/h4,9H,1-3H3,(H3,7,8)",pKa1,13.26,25,"I=0.1(KCl), ""mixed"" constant","E3bg, R3h",Uncertain,G24,,,"butane, 2-amidino-2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp4143,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,11.568,0,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Approximate,C33,Thermodynamic quantities are derived from the results,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4143,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,11.177,10,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Approximate,C33,Thermodynamic quantities are derived from the results,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4143,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.812,20,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Approximate,C33,Thermodynamic quantities are derived from the results,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4143,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.471,30,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Approximate,C33,Thermodynamic quantities are derived from the results,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4143,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.15,40,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Approximate,C33,Thermodynamic quantities are derived from the results,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4143,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,9.85,50,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Approximate,C33,Thermodynamic quantities are derived from the results,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4143,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.77,20,"C=0.05M, I<0.04",E3bh,Approximate,A30,,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4143,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.998,15,"Rate of removal of, from Cl from beta-chloroisobutyric acid","CAT, KIN",Approximate,D12,,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4143,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.653,25,"Rate of removal of, from Cl from beta-chloroisobutyric acid","CAT, KIN",Approximate,D12,,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4143,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.351,35,"Rate of removal of, from Cl from beta-chloroisobutyric acid","CAT, KIN",Approximate,D12,,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4144,CCC(CNCCN)(CNCCN)CNCCN,"InChI=1S/C12H32N6/c1-2-12(9-16-6-3-13,10-17-7-4-14)11-18-8-5-15/h16-18H,2-11,13-15H2,1H3",pKaH1,10.39,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values",E3bg,Uncertain,G31,,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4144,CCC(CNCCN)(CNCCN)CNCCN,"InChI=1S/C12H32N6/c1-2-12(9-16-6-3-13,10-17-7-4-14)11-18-8-5-15/h16-18H,2-11,13-15H2,1H3",pKaH2,9.56,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values",E3bg,Uncertain,G31,,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4144,CCC(CNCCN)(CNCCN)CNCCN,"InChI=1S/C12H32N6/c1-2-12(9-16-6-3-13,10-17-7-4-14)11-18-8-5-15/h16-18H,2-11,13-15H2,1H3",pKaH3,8.79,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values",E3bg,Uncertain,G31,,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4144,CCC(CNCCN)(CNCCN)CNCCN,"InChI=1S/C12H32N6/c1-2-12(9-16-6-3-13,10-17-7-4-14)11-18-8-5-15/h16-18H,2-11,13-15H2,1H3",pKaH4,6.54,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values",E3bg,Uncertain,G31,,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4144,CCC(CNCCN)(CNCCN)CNCCN,"InChI=1S/C12H32N6/c1-2-12(9-16-6-3-13,10-17-7-4-14)11-18-8-5-15/h16-18H,2-11,13-15H2,1H3",pKaH5,4.25,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values",E3bg,Uncertain,G31,,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4144,CCC(CNCCN)(CNCCN)CNCCN,"InChI=1S/C12H32N6/c1-2-12(9-16-6-3-13,10-17-7-4-14)11-18-8-5-15/h16-18H,2-11,13-15H2,1H3",pKaH6,1.5,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values",E3bg,Uncertain,G31,,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4145,NCCCCO,"InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2",pKaH1,10.38,20,"C=0.05M, I<0.04",E3bh,Approximate,A30,,,"butane, 1-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4146,CCC(N)CO,"InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3",pKaH1,10.353,0,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4146,CCC(N)CO,"InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3",pKaH1,9.999,10,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4146,CCC(N)CO,"InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3",pKaH1,9.672,20,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4146,CCC(N)CO,"InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3",pKaH1,9.365,30,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4146,CCC(N)CO,"InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3",pKaH1,9.077,40,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4146,CCC(N)CO,"InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3",pKaH1,8.808,50,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4146,CCC(N)CO,"InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3",pKaH1,8.555,60,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH1,10.94,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH2,8.83,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH1,10.83,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH2,8.74,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH1,10.66,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH2,8.58,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH1,10.38,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH2,8.41,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH1,10.36,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH2,8.35,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH1,10.13,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH2,8.05,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH1,10.78,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH2,8.75,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH1,10.6,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH2,8.45,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH1,10.43,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH2,8.35,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH1,10.33,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH2,8.24,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH1,10.25,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH2,8.11,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH1,10.04,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH2,7.86,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp4149,CCCCN(CCO)CCO,"InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3",pKaH1,9.1,15,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"butane, 1-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4149,CCCCN(CCO)CCO,"InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3",pKaH1,8.99,20,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"butane, 1-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4149,CCCCN(CCO)CCO,"InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3",pKaH1,8.89,25,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"butane, 1-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4149,CCCCN(CCO)CCO,"InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3",pKaH1,8.67,35,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"butane, 1-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4149,CCCCN(CCO)CCO,"InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3",pKaH1,8.48,45,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"butane, 1-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4149,CCCCN(CCO)CCO,"InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3",pKaH1,8.29,55,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"butane, 1-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4150,CCC(C)NC(C)CC,"InChI=1S/C8H19N/c1-5-7(3)9-8(4)6-2/h7-9H,5-6H2,1-4H3",pKaH1,10.91,25,,E3b,Approximate,C16,,,"butane, 2-sec-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4151,CCC(C)NCCNC(C)CC,"InChI=1S/C10H24N2/c1-5-9(3)11-7-8-12-10(4)6-2/h9-12H,5-8H2,1-4H3",pKaH1,10.18,20,"C=0.001-0.010M, extrapolated to I=0",E3bg,Approximate,G3,,,"butane, 2-[2-(2-butylamino)ethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4151,CCC(C)NCCNC(C)CC,"InChI=1S/C10H24N2/c1-5-9(3)11-7-8-12-10(4)6-2/h9-12H,5-8H2,1-4H3",pKaH2,9.08,20,"C=0.001-0.010M, extrapolated to I=0",E3bg,Approximate,G3,,,"butane, 2-[2-(2-butylamino)ethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4151,CCC(C)NCCNC(C)CC,"InChI=1S/C10H24N2/c1-5-9(3)11-7-8-12-10(4)6-2/h9-12H,5-8H2,1-4H3",pKaH3,3.6,20,"C=0.001-0.010M, extrapolated to I=0",E3bg,Approximate,G3,,,"butane, 2-[2-(2-butylamino)ethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4152,CCC(O)CN(CC(O)CC)C(C)(C)C,"InChI=1S/C12H27NO2/c1-6-10(14)8-13(12(3,4)5)9-11(15)7-2/h10-11,14-15H,6-9H2,1-5H3",pKaH1,9.6,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-t-butyl-2-hydroxybutyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4152,CCC(O)CN(CC(O)CC)C(C)(C)C,"InChI=1S/C12H27NO2/c1-6-10(14)8-13(12(3,4)5)9-11(15)7-2/h10-11,14-15H,6-9H2,1-5H3",pKaH1,9,39,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-t-butyl-2-hydroxybutyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4152,CCC(O)CN(CC(O)CC)C(C)(C)C,"InChI=1S/C12H27NO2/c1-6-10(14)8-13(12(3,4)5)9-11(15)7-2/h10-11,14-15H,6-9H2,1-5H3",pKaH1,8.5,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-t-butyl-2-hydroxybutyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4153,CCC(O)CN(CCO)C(C)(C)C,"InChI=1S/C10H23NO2/c1-5-9(13)8-11(6-7-12)10(2,3)4/h9,12-13H,5-8H2,1-4H3",pKaH1,9.4,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4153,CCC(O)CN(CCO)C(C)(C)C,"InChI=1S/C10H23NO2/c1-5-9(13)8-11(6-7-12)10(2,3)4/h9,12-13H,5-8H2,1-4H3",pKaH1,8.8,39,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4153,CCC(O)CN(CCO)C(C)(C)C,"InChI=1S/C10H23NO2/c1-5-9(13)8-11(6-7-12)10(2,3)4/h9,12-13H,5-8H2,1-4H3",pKaH1,8.3,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4153,CCC(O)CN(CCO)C(C)(C)C,"InChI=1S/C10H23NO2/c1-5-9(13)8-11(6-7-12)10(2,3)4/h9,12-13H,5-8H2,1-4H3",pKaH1,8,68,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4154,CCC(O)CN(CC(C)O)C(C)(C)C,"InChI=1S/C11H25NO2/c1-6-10(14)8-12(7-9(2)13)11(3,4)5/h9-10,13-14H,6-8H2,1-5H3",pKaH1,9.5,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-t-butyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4154,CCC(O)CN(CC(C)O)C(C)(C)C,"InChI=1S/C11H25NO2/c1-6-10(14)8-12(7-9(2)13)11(3,4)5/h9-10,13-14H,6-8H2,1-5H3",pKaH1,8.9,39,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-t-butyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4154,CCC(O)CN(CC(C)O)C(C)(C)C,"InChI=1S/C11H25NO2/c1-6-10(14)8-12(7-9(2)13)11(3,4)5/h9-10,13-14H,6-8H2,1-5H3",pKaH1,8.4,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-t-butyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4155,CCCCNC(C)C#N,"InChI=1S/C7H14N2/c1-3-4-5-9-7(2)6-8/h7,9H,3-5H2,1-2H3",pKaH1,8.3,20,C=0.1M,E3bg,Approximate,G18,,,"butane, 1-(2-cyano)ethylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4156,CCC(N)CN,"InChI=1S/C4H12N2/c1-2-4(6)3-5/h4H,2-3,5-6H2,1H3",pKaH1,9.388,25,I=0.040 to 0.35,E3bg,Reliable,P44,,,"butane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4156,CCC(N)CN,"InChI=1S/C4H12N2/c1-2-4(6)3-5/h4H,2-3,5-6H2,1H3",pKaH2,6.399,25,I=0.040 to 0.35,E3bg,Reliable,P44,,,"butane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4157,CC(N)CCN,"InChI=1S/C4H12N2/c1-4(6)2-3-5/h4H,2-3,5-6H2,1H3",pKaH1,10.5,25,I=0.03-2.0(NaClO4),E3bg,Approximate,N11,,,"butane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4157,CC(N)CCN,"InChI=1S/C4H12N2/c1-4(6)2-3-5/h4H,2-3,5-6H2,1H3",pKaH2,8.42,25,I=0.03-2.0(NaClO4),E3bg,Approximate,N11,,,"butane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4158,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH1,10.804,25,"I=0.5(KNO3), C=0.007M, ""mixed"" constants",E3bg,Approximate,B13,,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4158,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH2,9.634,25,"I=0.5(KNO3), C=0.007M, ""mixed"" constants",E3bg,Approximate,B13,,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4159,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH1,10.4,0,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4159,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH2,6.9,0,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4159,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH1,10.18,10,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4159,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH2,6.7,10,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4159,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH1,9.88,20,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4159,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH2,6.4,20,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4159,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH1,9.7,30,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4159,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH2,6.25,30,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4159,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH1,9.56,40,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4159,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH2,6.1,40,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4160,CCC(N)(CC)CN,"InChI=1S/C6H16N2/c1-3-6(8,4-2)5-7/h3-5,7-8H2,1-2H3",pKaH1,10.08,,,E3b,,K20,,,"butane, 1,2-diamino-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4160,CCC(N)(CC)CN,"InChI=1S/C6H16N2/c1-3-6(8,4-2)5-7/h3-5,7-8H2,1-2H3",pKaH2,6.62,,,E3b,,K20,,,"butane, 1,2-diamino-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4161,CCCCN(CCCC)CCCC,"InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3",pKb,5.4,,,,,P51,,,"butane, 1-dibutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp4162,CN(C)CCCCO,"InChI=1S/C6H15NO/c1-7(2)5-3-4-6-8/h8H,3-6H2,1-2H3",pKaH1,9.55,not_stated,,E,Uncertain,G37,,,"butane, 1-dimethylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4163,CCC(O)CN(CC)CC(O)CC,"InChI=1S/C10H23NO2/c1-4-9(12)7-11(6-3)8-10(13)5-2/h9-10,12-13H,4-8H2,1-3H3",pKaH1,9.2,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-ethyl-2-hydroxybutyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4163,CCC(O)CN(CC)CC(O)CC,"InChI=1S/C10H23NO2/c1-4-9(12)7-11(6-3)8-10(13)5-2/h9-10,12-13H,4-8H2,1-3H3",pKaH1,8.7,39,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-ethyl-2-hydroxybutyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4163,CCC(O)CN(CC)CC(O)CC,"InChI=1S/C10H23NO2/c1-4-9(12)7-11(6-3)8-10(13)5-2/h9-10,12-13H,4-8H2,1-3H3",pKaH1,8.4,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-ethyl-2-hydroxybutyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4163,CCC(O)CN(CC)CC(O)CC,"InChI=1S/C10H23NO2/c1-4-9(12)7-11(6-3)8-10(13)5-2/h9-10,12-13H,4-8H2,1-3H3",pKaH1,8.2,68,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-ethyl-2-hydroxybutyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4164,CCC(O)CN(CC)CCO,"InChI=1S/C8H19NO2/c1-3-8(11)7-9(4-2)5-6-10/h8,10-11H,3-7H2,1-2H3",pKaH1,9.1,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4164,CCC(O)CN(CC)CCO,"InChI=1S/C8H19NO2/c1-3-8(11)7-9(4-2)5-6-10/h8,10-11H,3-7H2,1-2H3",pKaH1,8.6,39,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4164,CCC(O)CN(CC)CCO,"InChI=1S/C8H19NO2/c1-3-8(11)7-9(4-2)5-6-10/h8,10-11H,3-7H2,1-2H3",pKaH1,8.2,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4165,CCC(O)CN(CC)CC(C)O,"InChI=1S/C9H21NO2/c1-4-9(12)7-10(5-2)6-8(3)11/h8-9,11-12H,4-7H2,1-3H3",pKaH1,9.2,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-ethyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4165,CCC(O)CN(CC)CC(C)O,"InChI=1S/C9H21NO2/c1-4-9(12)7-10(5-2)6-8(3)11/h8-9,11-12H,4-7H2,1-3H3",pKaH1,8.7,39,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-ethyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4165,CCC(O)CN(CC)CC(C)O,"InChI=1S/C9H21NO2/c1-4-9(12)7-10(5-2)6-8(3)11/h8-9,11-12H,4-7H2,1-3H3",pKaH1,8.3,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-ethyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4166,CCCCNCCC(N)=NO,"InChI=1S/C7H17N3O/c1-2-3-5-9-6-4-7(8)10-11/h9,11H,2-6H2,1H3,(H2,8,10)",pKaH1,9.6,20,C=0.1M,E3bg,Approximate,G18,,,"butane, 1-[2-(N-hydroxy)amidinoethyl]amino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4166,CCCCNCCC(N)=NO,"InChI=1S/C7H17N3O/c1-2-3-5-9-6-4-7(8)10-11/h9,11H,2-6H2,1H3,(H2,8,10)",pKaH2,3.75,20,C=0.1M,E3bg,Approximate,G18,,,"butane, 1-[2-(N-hydroxy)amidinoethyl]amino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4167,CCC(O)CN(C)CC(O)CC,"InChI=1S/C9H21NO2/c1-4-8(11)6-10(3)7-9(12)5-2/h8-9,11-12H,4-7H2,1-3H3",pKaH1,9,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4167,CCC(O)CN(C)CC(O)CC,"InChI=1S/C9H21NO2/c1-4-8(11)6-10(3)7-9(12)5-2/h8-9,11-12H,4-7H2,1-3H3",pKaH1,8.9,32,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4167,CCC(O)CN(C)CC(O)CC,"InChI=1S/C9H21NO2/c1-4-8(11)6-10(3)7-9(12)5-2/h8-9,11-12H,4-7H2,1-3H3",pKaH1,8.65,28,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4167,CCC(O)CN(C)CC(O)CC,"InChI=1S/C9H21NO2/c1-4-8(11)6-10(3)7-9(12)5-2/h8-9,11-12H,4-7H2,1-3H3",pKaH1,8.7,42,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4167,CCC(O)CN(C)CC(O)CC,"InChI=1S/C9H21NO2/c1-4-8(11)6-10(3)7-9(12)5-2/h8-9,11-12H,4-7H2,1-3H3",pKaH1,8.3,58.5,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4168,CCCN(CC(O)CC)CC(O)CC,"InChI=1S/C11H25NO2/c1-4-7-12(8-10(13)5-2)9-11(14)6-3/h10-11,13-14H,4-9H2,1-3H3",pKaH1,9,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4168,CCCN(CC(O)CC)CC(O)CC,"InChI=1S/C11H25NO2/c1-4-7-12(8-10(13)5-2)9-11(14)6-3/h10-11,13-14H,4-9H2,1-3H3",pKaH1,8.7,39,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4168,CCCN(CC(O)CC)CC(O)CC,"InChI=1S/C11H25NO2/c1-4-7-12(8-10(13)5-2)9-11(14)6-3/h10-11,13-14H,4-9H2,1-3H3",pKaH1,8.3,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4169,CCC(O)CN(C)CCO,"InChI=1S/C7H17NO2/c1-3-7(10)6-8(2)4-5-9/h7,9-10H,3-6H2,1-2H3",pKaH1,8.7,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4169,CCC(O)CN(C)CCO,"InChI=1S/C7H17NO2/c1-3-7(10)6-8(2)4-5-9/h7,9-10H,3-6H2,1-2H3",pKaH1,8.2,39,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4169,CCC(O)CN(C)CCO,"InChI=1S/C7H17NO2/c1-3-7(10)6-8(2)4-5-9/h7,9-10H,3-6H2,1-2H3",pKaH1,8.3,40,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4169,CCC(O)CN(C)CCO,"InChI=1S/C7H17NO2/c1-3-7(10)6-8(2)4-5-9/h7,9-10H,3-6H2,1-2H3",pKaH1,8.1,56,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4169,CCC(O)CN(C)CCO,"InChI=1S/C7H17NO2/c1-3-7(10)6-8(2)4-5-9/h7,9-10H,3-6H2,1-2H3",pKaH1,7.9,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4170,CCCN(CCO)CC(O)CC,"InChI=1S/C9H21NO2/c1-3-5-10(6-7-11)8-9(12)4-2/h9,11-12H,3-8H2,1-2H3",pKaH1,9,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4170,CCCN(CCO)CC(O)CC,"InChI=1S/C9H21NO2/c1-3-5-10(6-7-11)8-9(12)4-2/h9,11-12H,3-8H2,1-2H3",pKaH1,8.5,39,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4170,CCCN(CCO)CC(O)CC,"InChI=1S/C9H21NO2/c1-3-5-10(6-7-11)8-9(12)4-2/h9,11-12H,3-8H2,1-2H3",pKaH1,8.1,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4171,CCC(O)CN(C)CC(C)O,"InChI=1S/C8H19NO2/c1-4-8(11)6-9(3)5-7(2)10/h7-8,10-11H,4-6H2,1-3H3",pKaH1,8.9,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxypropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4171,CCC(O)CN(C)CC(C)O,"InChI=1S/C8H19NO2/c1-4-8(11)6-9(3)5-7(2)10/h7-8,10-11H,4-6H2,1-3H3",pKaH1,8.5,40,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxypropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4171,CCC(O)CN(C)CC(C)O,"InChI=1S/C8H19NO2/c1-4-8(11)6-9(3)5-7(2)10/h7-8,10-11H,4-6H2,1-3H3",pKaH1,8.1,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxypropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4171,CCC(O)CN(C)CC(C)O,"InChI=1S/C8H19NO2/c1-4-8(11)6-9(3)5-7(2)10/h7-8,10-11H,4-6H2,1-3H3",pKaH1,8.2,58.6,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxypropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4172,CCCN(CC(C)O)CC(O)CC,"InChI=1S/C10H23NO2/c1-4-6-11(7-9(3)12)8-10(13)5-2/h9-10,12-13H,4-8H2,1-3H3",pKaH1,9,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxypropyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4172,CCCN(CC(C)O)CC(O)CC,"InChI=1S/C10H23NO2/c1-4-6-11(7-9(3)12)8-10(13)5-2/h9-10,12-13H,4-8H2,1-3H3",pKaH1,8.6,39,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxypropyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4172,CCCN(CC(C)O)CC(O)CC,"InChI=1S/C10H23NO2/c1-4-6-11(7-9(3)12)8-10(13)5-2/h9-10,12-13H,4-8H2,1-3H3",pKaH1,8.2,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxypropyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4173,CC(C)CCNCCC(C)C,"InChI=1S/C10H23N/c1-9(2)5-7-11-8-6-10(3)4/h9-11H,5-8H2,1-4H3",pKaH1,10.92,25,,E3b,Approximate,C16,,,"butane, 1-isopentylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4174,CCCCNC,"InChI=1S/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3",pKaH1,10.9,25,,E3b,Approximate,C16,,,"butane, 1-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4175,C=CC(C)(C)NC(C)(C)CC,"InChI=1S/C10H21N/c1-7-9(3,4)11-10(5,6)8-2/h7,11H,1,8H2,2-6H3",pKaH1,10.8,25,"Insufficient details, solutions became turbid",,Uncertain,H30,,,"butane, 2-methyl-2-(1,1-dimethylallyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4176,C#CC(C)(C)NC(C)(C)CC,"InChI=1S/C10H19N/c1-7-9(3,4)11-10(5,6)8-2/h1,11H,8H2,2-6H3",pKaH1,9,25,Insufficient details,,Uncertain,H30,,,"butane, 2-methyl-2-(1,1-dimethylpropargyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4177,CCC(C)CNC(C)(C)CC,"InChI=1S/C10H23N/c1-6-9(3)8-11-10(4,5)7-2/h9,11H,6-8H2,1-5H3",pKaH1,11.6,25,"Insufficient details, solutions became turbid",,Uncertain,H30,,,"butane, 2-methyl-2-(2-methylbutyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4178,CC#CCN(C)C,"InChI=1S/C6H11N/c1-4-5-6-7(2)3/h6H2,1-3H3",pKaH1,8.28,25,C=0.003-0.008M,E3bg,Approximate,K37,,,"but-2-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4179,C#CC(C)(C)N(C)C,"InChI=1S/C7H13N/c1-6-7(2,3)8(4)5/h1H,2-5H3",pKaH1,7.96,25,Extrapolation from results in CH3OH-water mixtures,E3bg,Approximate,K37,,,"but-3-yne, 2-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4180,CCCCCN,"InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3",pKaH1,10.79,20,"C=0.05M, I=<0.04",E3bh,Approximate,A30,,,"pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4181,NCCCCCO,"InChI=1S/C5H13NO/c6-4-2-1-3-5-7/h7H,1-6H2",pKaH1,10.61,20,"C=0.05M, I<0.04",E3bh,Approximate,A30,,,"pentane, 1-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4182,NCCCCCN,InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,pKaH1,10.916,25,"I=0.5(KNO3), C=0.01M, ""mixed"" constants",E3bg,Approximate,B13,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4182,NCCCCCN,InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,pKaH2,10.05,25,"I=0.5(KNO3), C=0.01M, ""mixed"" constants",E3bg,Approximate,B13,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4182,NCCCCCN,InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,pKaH1,10.93,25,Extrapolated to C=0,E3bg,Approximate,G4,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4182,NCCCCCN,InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,pKaH2,10.05,25,Extrapolated to C=0,E3bg,Approximate,G4,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4183,CCCCCN(CCO)CC(O)CC,"InChI=1S/C11H25NO2/c1-3-5-6-7-12(8-9-13)10-11(14)4-2/h11,13-14H,3-10H2,1-2H3",pKaH1,9.1,25,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4183,CCCCCN(CCO)CC(O)CC,"InChI=1S/C11H25NO2/c1-3-5-6-7-12(8-9-13)10-11(14)4-2/h11,13-14H,3-10H2,1-2H3",pKaH1,8.6,39,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4183,CCCCCN(CCO)CC(O)CC,"InChI=1S/C11H25NO2/c1-3-5-6-7-12(8-9-13)10-11(14)4-2/h11,13-14H,3-10H2,1-2H3",pKaH1,8.2,58,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4184,CCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C12H27NO2/c1-4-6-7-8-13(9-11(3)14)10-12(15)5-2/h11-12,14-15H,4-10H2,1-3H3",pKaH1,9.1,25,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4184,CCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C12H27NO2/c1-4-6-7-8-13(9-11(3)14)10-12(15)5-2/h11-12,14-15H,4-10H2,1-3H3",pKaH1,8.6,39,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4184,CCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C12H27NO2/c1-4-6-7-8-13(9-11(3)14)10-12(15)5-2/h11-12,14-15H,4-10H2,1-3H3",pKaH1,8.2,58,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4185,CCCCCN(CCO)CC(C)O,"InChI=1S/C10H23NO2/c1-3-4-5-6-11(7-8-12)9-10(2)13/h10,12-13H,3-9H2,1-2H3",pKaH1,8.9,25,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4185,CCCCCN(CCO)CC(C)O,"InChI=1S/C10H23NO2/c1-3-4-5-6-11(7-8-12)9-10(2)13/h10,12-13H,3-9H2,1-2H3",pKaH1,8.4,39,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4185,CCCCCN(CCO)CC(C)O,"InChI=1S/C10H23NO2/c1-3-4-5-6-11(7-8-12)9-10(2)13/h10,12-13H,3-9H2,1-2H3",pKaH1,8,58,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4186,CCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C13H29NO2/c1-4-7-8-9-14(10-12(15)5-2)11-13(16)6-3/h12-13,15-16H,4-11H2,1-3H3",pKaH1,9.2,25,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4186,CCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C13H29NO2/c1-4-7-8-9-14(10-12(15)5-2)11-13(16)6-3/h12-13,15-16H,4-11H2,1-3H3",pKaH1,8.7,39,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4186,CCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C13H29NO2/c1-4-7-8-9-14(10-12(15)5-2)11-13(16)6-3/h12-13,15-16H,4-11H2,1-3H3",pKaH1,8.3,58,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4187,CCC(CC)NCCNCCNC(CC)CC,"InChI=1S/C14H33N3/c1-5-13(6-2)16-11-9-15-10-12-17-14(7-3)8-4/h13-17H,5-12H2,1-4H3",pKaH1,10.12,20,"C=0.001-0.009M, extrapolated to I=0",E3bg,Approximate,G3,,,"pentane, 3-(3-pentylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4187,CCC(CC)NCCNCCNC(CC)CC,"InChI=1S/C14H33N3/c1-5-13(6-2)16-11-9-15-10-12-17-14(7-3)8-4/h13-17H,5-12H2,1-4H3",pKaH2,8.87,20,"C=0.001-0.009M, extrapolated to I=0",E3bg,Approximate,G3,,,"pentane, 3-(3-pentylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4187,CCC(CC)NCCNCCNC(CC)CC,"InChI=1S/C14H33N3/c1-5-13(6-2)16-11-9-15-10-12-17-14(7-3)8-4/h13-17H,5-12H2,1-4H3",pKaH3,3.25,20,"C=0.001-0.009M, extrapolated to I=0",E3bg,Uncertain,G3,,,"pentane, 3-(3-pentylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), -perrin_supp4188,NCC(Cl)=C(Cl)C(Cl)=C(Cl)Cl,"InChI=1S/C5H4Cl5N/c6-2(1-11)3(7)4(8)5(9)10/h1,11H2",pKb,7.22,22,,E3bg,Approximate,R19,,,"penta-2-4-diene, 1-amino-2,3,4,5,5-pentachloro-",['manual_no_smiles'],1,,perrin_supp,,B,, -perrin_supp4189,CCC#CCN(C)C,"InChI=1S/C7H13N/c1-4-5-6-7-8(2)3/h4,7H2,1-3H3",pKaH1,7.98,25,C=0.003-0.008M,E3bg,Approximate,K37,,,"pent-2-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4190,CC#CC(C)(C)N(C)C,"InChI=1S/C8H15N/c1-6-7-8(2,3)9(4)5/h1-5H3",pKaH1,8.91,25,Extrapolation from results in CH3-OH mixtures,E3bg,Approximate,K37,,,"pent-3-yne, 2-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4191,CCC(C)CC(C)N,"InChI=1S/C7H17N/c1-4-6(2)5-7(3)8/h6-7H,4-5,8H2,1-3H3",pKb,3.46,not_stated,,E3dg,Uncertain,C10,,,"hexane, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp4192,CCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C14H31NO2/c1-4-7-8-9-10-15(11-13(16)5-2)12-14(17)6-3/h13-14,16-17H,4-12H2,1-3H3",pKaH1,8.6,25,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4192,CCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C14H31NO2/c1-4-7-8-9-10-15(11-13(16)5-2)12-14(17)6-3/h13-14,16-17H,4-12H2,1-3H3",pKaH1,8.2,39,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4192,CCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C14H31NO2/c1-4-7-8-9-10-15(11-13(16)5-2)12-14(17)6-3/h13-14,16-17H,4-12H2,1-3H3",pKaH1,7.7,58,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4193,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH1,11.024,25,"I=0.5(KNO3) C=0.007M, ""mixed"" constants",E3bg,Approximate,B13,,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4193,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH2,10.242,25,"I=0.5(KNO3) C=0.007M, ""mixed"" constants",E3bg,Approximate,B13,,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4194,CCCCCCN(CCO)CC(O)CC,"InChI=1S/C12H27NO2/c1-3-5-6-7-8-13(9-10-14)11-12(15)4-2/h12,14-15H,3-11H2,1-2H3",pKaH1,9,25,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4194,CCCCCCN(CCO)CC(O)CC,"InChI=1S/C12H27NO2/c1-3-5-6-7-8-13(9-10-14)11-12(15)4-2/h12,14-15H,3-11H2,1-2H3",pKaH1,8.7,39,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4194,CCCCCCN(CCO)CC(O)CC,"InChI=1S/C12H27NO2/c1-3-5-6-7-8-13(9-10-14)11-12(15)4-2/h12,14-15H,3-11H2,1-2H3",pKaH1,8.4,47,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4194,CCCCCCN(CCO)CC(O)CC,"InChI=1S/C12H27NO2/c1-3-5-6-7-8-13(9-10-14)11-12(15)4-2/h12,14-15H,3-11H2,1-2H3",pKaH1,8.1,58,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4195,CCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C13H29NO2/c1-4-6-7-8-9-14(10-12(3)15)11-13(16)5-2/h12-13,15-16H,4-11H2,1-3H3",pKaH1,8.9,25,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4195,CCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C13H29NO2/c1-4-6-7-8-9-14(10-12(3)15)11-13(16)5-2/h12-13,15-16H,4-11H2,1-3H3",pKaH1,8.5,39,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4195,CCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C13H29NO2/c1-4-6-7-8-9-14(10-12(3)15)11-13(16)5-2/h12-13,15-16H,4-11H2,1-3H3",pKaH1,8,38,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4196,CCCCCCN(CCO)CC(C)O,"InChI=1S/C11H25NO2/c1-3-4-5-6-7-12(8-9-13)10-11(2)14/h11,13-14H,3-10H2,1-2H3",pKaH1,9,25,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4196,CCCCCCN(CCO)CC(C)O,"InChI=1S/C11H25NO2/c1-3-4-5-6-7-12(8-9-13)10-11(2)14/h11,13-14H,3-10H2,1-2H3",pKaH1,8.5,39,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4196,CCCCCCN(CCO)CC(C)O,"InChI=1S/C11H25NO2/c1-3-4-5-6-7-12(8-9-13)10-11(2)14/h11,13-14H,3-10H2,1-2H3",pKaH1,8.1,58,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4197,CCC#CC(C)(C)N(C)C,"InChI=1S/C9H17N/c1-6-7-8-9(2,3)10(4)5/h6H2,1-5H3",pKaH1,8.79,25,Extrapolation from results in CH3OH-water mixtures,E3bg,Approximate,K37,,,"hex-3-yne, 2-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4198,CCCCCC(C)N,"InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3",pKb,3.52,not_stated,,E3dg,Uncertain,C10,,,"heptane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp4199,CCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C16H35NO2/c1-4-7-8-9-10-11-12-17(13-15(18)5-2)14-16(19)6-3/h15-16,18-19H,4-14H2,1-3H3",pKaH1,7.5,25,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4199,CCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C16H35NO2/c1-4-7-8-9-10-11-12-17(13-15(18)5-2)14-16(19)6-3/h15-16,18-19H,4-14H2,1-3H3",pKaH1,7,39,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4199,CCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C16H35NO2/c1-4-7-8-9-10-11-12-17(13-15(18)5-2)14-16(19)6-3/h15-16,18-19H,4-14H2,1-3H3",pKaH1,6.6,58,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4199,CCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C16H35NO2/c1-4-7-8-9-10-11-12-17(13-15(18)5-2)14-16(19)6-3/h15-16,18-19H,4-14H2,1-3H3",pKaH1,6.4,68,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4200,CCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C14H31NO2/c1-3-5-6-7-8-9-10-15(11-12-16)13-14(17)4-2/h14,16-17H,3-13H2,1-2H3",pKaH1,8.3,25,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4200,CCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C14H31NO2/c1-3-5-6-7-8-9-10-15(11-12-16)13-14(17)4-2/h14,16-17H,3-13H2,1-2H3",pKaH1,7.8,39,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4200,CCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C14H31NO2/c1-3-5-6-7-8-9-10-15(11-12-16)13-14(17)4-2/h14,16-17H,3-13H2,1-2H3",pKaH1,7.1,58,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4200,CCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C14H31NO2/c1-3-5-6-7-8-9-10-15(11-12-16)13-14(17)4-2/h14,16-17H,3-13H2,1-2H3",pKaH1,6.8,68,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4201,CCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C15H33NO2/c1-4-6-7-8-9-10-11-16(12-14(3)17)13-15(18)5-2/h14-15,17-18H,4-13H2,1-3H3",pKaH1,7.7,25,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4201,CCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C15H33NO2/c1-4-6-7-8-9-10-11-16(12-14(3)17)13-15(18)5-2/h14-15,17-18H,4-13H2,1-3H3",pKaH1,7.65,31,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4201,CCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C15H33NO2/c1-4-6-7-8-9-10-11-16(12-14(3)17)13-15(18)5-2/h14-15,17-18H,4-13H2,1-3H3",pKaH1,7.3,39,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4201,CCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C15H33NO2/c1-4-6-7-8-9-10-11-16(12-14(3)17)13-15(18)5-2/h14-15,17-18H,4-13H2,1-3H3",pKaH1,7.2,40,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4201,CCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C15H33NO2/c1-4-6-7-8-9-10-11-16(12-14(3)17)13-15(18)5-2/h14-15,17-18H,4-13H2,1-3H3",pKaH1,6.95,48,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4201,CCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C15H33NO2/c1-4-6-7-8-9-10-11-16(12-14(3)17)13-15(18)5-2/h14-15,17-18H,4-13H2,1-3H3",pKaH1,6.8,58,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4201,CCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C15H33NO2/c1-4-6-7-8-9-10-11-16(12-14(3)17)13-15(18)5-2/h14-15,17-18H,4-13H2,1-3H3",pKaH1,6.5,68,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4202,CCCCCCCCN(CCO)CC(C)O,"InChI=1S/C13H29NO2/c1-3-4-5-6-7-8-9-14(10-11-15)12-13(2)16/h13,15-16H,3-12H2,1-2H3",pKaH1,7.95,36,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4202,CCCCCCCCN(CCO)CC(C)O,"InChI=1S/C13H29NO2/c1-3-4-5-6-7-8-9-14(10-11-15)12-13(2)16/h13,15-16H,3-12H2,1-2H3",pKaH1,7.8,39,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4202,CCCCCCCCN(CCO)CC(C)O,"InChI=1S/C13H29NO2/c1-3-4-5-6-7-8-9-14(10-11-15)12-13(2)16/h13,15-16H,3-12H2,1-2H3",pKaH1,7.5,58,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4202,CCCCCCCCN(CCO)CC(C)O,"InChI=1S/C13H29NO2/c1-3-4-5-6-7-8-9-14(10-11-15)12-13(2)16/h13,15-16H,3-12H2,1-2H3",pKaH1,7.2,68,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4203,CCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C18H39NO2/c1-4-7-8-9-10-11-12-13-14-19(15-17(20)5-2)16-18(21)6-3/h17-18,20-21H,4-16H2,1-3H3",pKaH1,6.6,25,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4203,CCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C18H39NO2/c1-4-7-8-9-10-11-12-13-14-19(15-17(20)5-2)16-18(21)6-3/h17-18,20-21H,4-16H2,1-3H3",pKaH1,6.1,39,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4203,CCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C18H39NO2/c1-4-7-8-9-10-11-12-13-14-19(15-17(20)5-2)16-18(21)6-3/h17-18,20-21H,4-16H2,1-3H3",pKaH1,5.6,58,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4203,CCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C18H39NO2/c1-4-7-8-9-10-11-12-13-14-19(15-17(20)5-2)16-18(21)6-3/h17-18,20-21H,4-16H2,1-3H3",pKaH1,5.4,68,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4204,CCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C16H35NO2/c1-3-5-6-7-8-9-10-11-12-17(13-14-18)15-16(19)4-2/h16,18-19H,3-15H2,1-2H3",pKaH1,7.2,25,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4204,CCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C16H35NO2/c1-3-5-6-7-8-9-10-11-12-17(13-14-18)15-16(19)4-2/h16,18-19H,3-15H2,1-2H3",pKaH1,6.6,39,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4204,CCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C16H35NO2/c1-3-5-6-7-8-9-10-11-12-17(13-14-18)15-16(19)4-2/h16,18-19H,3-15H2,1-2H3",pKaH1,6.1,58,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4204,CCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C16H35NO2/c1-3-5-6-7-8-9-10-11-12-17(13-14-18)15-16(19)4-2/h16,18-19H,3-15H2,1-2H3",pKaH1,5.8,68,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4205,CCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C17H37NO2/c1-4-6-7-8-9-10-11-12-13-18(14-16(3)19)15-17(20)5-2/h16-17,19-20H,4-15H2,1-3H3",pKaH1,6.7,25,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxpropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4205,CCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C17H37NO2/c1-4-6-7-8-9-10-11-12-13-18(14-16(3)19)15-17(20)5-2/h16-17,19-20H,4-15H2,1-3H3",pKaH1,6.4,39,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxpropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4205,CCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C17H37NO2/c1-4-6-7-8-9-10-11-12-13-18(14-16(3)19)15-17(20)5-2/h16-17,19-20H,4-15H2,1-3H3",pKaH1,5.8,58,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxpropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4205,CCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C17H37NO2/c1-4-6-7-8-9-10-11-12-13-18(14-16(3)19)15-17(20)5-2/h16-17,19-20H,4-15H2,1-3H3",pKaH1,5.6,68,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxpropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4206,CCCCCCCCCCN(CCO)CC(C)O,"InChI=1S/C15H33NO2/c1-3-4-5-6-7-8-9-10-11-16(12-13-17)14-15(2)18/h15,17-18H,3-14H2,1-2H3",pKaH1,7.5,25,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4206,CCCCCCCCCCN(CCO)CC(C)O,"InChI=1S/C15H33NO2/c1-3-4-5-6-7-8-9-10-11-16(12-13-17)14-15(2)18/h15,17-18H,3-14H2,1-2H3",pKaH1,7,39,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4206,CCCCCCCCCCN(CCO)CC(C)O,"InChI=1S/C15H33NO2/c1-3-4-5-6-7-8-9-10-11-16(12-13-17)14-15(2)18/h15,17-18H,3-14H2,1-2H3",pKaH1,6.6,58,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4206,CCCCCCCCCCN(CCO)CC(C)O,"InChI=1S/C15H33NO2/c1-3-4-5-6-7-8-9-10-11-16(12-13-17)14-15(2)18/h15,17-18H,3-14H2,1-2H3",pKaH1,6.5,68,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4207,CCCCCCCCCCCCN,"InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3",pKb,3.37,25,,,,M23,,,"dodecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp4208,CCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C20H43NO2/c1-4-7-8-9-10-11-12-13-14-15-16-21(17-19(22)5-2)18-20(23)6-3/h19-20,22-23H,4-18H2,1-3H3",pKaH1,5.6,25,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(bis-2-hydroxybutyl) amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4208,CCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C20H43NO2/c1-4-7-8-9-10-11-12-13-14-15-16-21(17-19(22)5-2)18-20(23)6-3/h19-20,22-23H,4-18H2,1-3H3",pKaH1,5.3,39,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(bis-2-hydroxybutyl) amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4208,CCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C20H43NO2/c1-4-7-8-9-10-11-12-13-14-15-16-21(17-19(22)5-2)18-20(23)6-3/h19-20,22-23H,4-18H2,1-3H3",pKaH1,4.6,58,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(bis-2-hydroxybutyl) amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4208,CCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C20H43NO2/c1-4-7-8-9-10-11-12-13-14-15-16-21(17-19(22)5-2)18-20(23)6-3/h19-20,22-23H,4-18H2,1-3H3",pKaH1,4.35,68,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(bis-2-hydroxybutyl) amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4209,CCCCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C18H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19(15-16-20)17-18(21)4-2/h18,20-21H,3-17H2,1-2H3",pKaH1,6.4,25,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4209,CCCCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C18H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19(15-16-20)17-18(21)4-2/h18,20-21H,3-17H2,1-2H3",pKaH1,6.1,39,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4209,CCCCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C18H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19(15-16-20)17-18(21)4-2/h18,20-21H,3-17H2,1-2H3",pKaH1,5.7,58,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4210,CCCCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C19H41NO2/c1-4-6-7-8-9-10-11-12-13-14-15-20(16-18(3)21)17-19(22)5-2/h18-19,21-22H,4-17H2,1-3H3",pKaH1,6.2,25,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4210,CCCCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C19H41NO2/c1-4-6-7-8-9-10-11-12-13-14-15-20(16-18(3)21)17-19(22)5-2/h18-19,21-22H,4-17H2,1-3H3",pKaH1,5.6,39,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4210,CCCCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C19H41NO2/c1-4-6-7-8-9-10-11-12-13-14-15-20(16-18(3)21)17-19(22)5-2/h18-19,21-22H,4-17H2,1-3H3",pKaH1,5.1,58,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4210,CCCCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C19H41NO2/c1-4-6-7-8-9-10-11-12-13-14-15-20(16-18(3)21)17-19(22)5-2/h18-19,21-22H,4-17H2,1-3H3",pKaH1,4.8,68,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4211,CCCCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C18H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19(15-16-20)17-18(21)4-2/h18,20-21H,3-17H2,1-2H3",pKaH1,6.5,25,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4211,CCCCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C18H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19(15-16-20)17-18(21)4-2/h18,20-21H,3-17H2,1-2H3",pKaH1,6.3,39,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4211,CCCCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C18H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19(15-16-20)17-18(21)4-2/h18,20-21H,3-17H2,1-2H3",pKaH1,5.8,58,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4211,CCCCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C18H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19(15-16-20)17-18(21)4-2/h18,20-21H,3-17H2,1-2H3",pKaH1,5.6,68,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4212,CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3",pKaH1,5.7,25,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4212,CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3",pKaH1,4.9,39,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4212,CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3",pKaH1,4.5,58,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4212,CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3",pKaH1,4.1,68,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4213,CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3",pKaH1,6.1,25,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4213,CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3",pKaH1,6,35,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4213,CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3",pKaH1,5.85,40,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4213,CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3",pKaH1,5.6,48.5,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4213,CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3",pKaH1,5.2,58,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4213,CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3",pKaH1,4.8,68,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4214,CCCCCCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C21H45NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22(18-20(3)23)19-21(24)5-2/h20-21,23-24H,4-19H2,1-3H3",pKaH1,6.1,25,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4214,CCCCCCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C21H45NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22(18-20(3)23)19-21(24)5-2/h20-21,23-24H,4-19H2,1-3H3",pKaH1,5.4,39,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4214,CCCCCCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C21H45NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22(18-20(3)23)19-21(24)5-2/h20-21,23-24H,4-19H2,1-3H3",pKaH1,4.9,58,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4214,CCCCCCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C21H45NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22(18-20(3)23)19-21(24)5-2/h20-21,23-24H,4-19H2,1-3H3",pKaH1,4.4,68,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4215,CCCCCCCCCCCCCCN(CCO)CC(C)O,"InChI=1S/C19H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(16-17-21)18-19(2)22/h19,21-22H,3-18H2,1-2H3",pKaH1,6.3,25,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4215,CCCCCCCCCCCCCCN(CCO)CC(C)O,"InChI=1S/C19H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(16-17-21)18-19(2)22/h19,21-22H,3-18H2,1-2H3",pKaH1,5.6,39,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4215,CCCCCCCCCCCCCCN(CCO)CC(C)O,"InChI=1S/C19H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(16-17-21)18-19(2)22/h19,21-22H,3-18H2,1-2H3",pKaH1,5.2,58,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4215,CCCCCCCCCCCCCCN(CCO)CC(C)O,"InChI=1S/C19H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(16-17-21)18-19(2)22/h19,21-22H,3-18H2,1-2H3",pKaH1,4.8,68,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4216,CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C24H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(26)5-2)22-24(27)6-3/h23-24,26-27H,4-22H2,1-3H3",pKaH1,5.6,25,I=0.06,E3bg,Uncertain,P18,,,"hexadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4216,CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C24H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(26)5-2)22-24(27)6-3/h23-24,26-27H,4-22H2,1-3H3",pKaH1,5.3,35,I=0.06,E3bg,Uncertain,P18,,,"hexadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4216,CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C24H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(26)5-2)22-24(27)6-3/h23-24,26-27H,4-22H2,1-3H3",pKaH1,4.95,39,I=0.06,E3bg,Uncertain,P18,,,"hexadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4216,CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C24H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(26)5-2)22-24(27)6-3/h23-24,26-27H,4-22H2,1-3H3",pKaH1,4.9,48,I=0.06,E3bg,Uncertain,P18,,,"hexadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4216,CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C24H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(26)5-2)22-24(27)6-3/h23-24,26-27H,4-22H2,1-3H3",pKaH1,4.8,50,I=0.06,E3bg,Uncertain,P18,,,"hexadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4216,CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C24H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(26)5-2)22-24(27)6-3/h23-24,26-27H,4-22H2,1-3H3",pKaH1,4.4,58,I=0.06,E3bg,Uncertain,P18,,,"hexadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4217,CCCCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C26H55NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(23-25(28)5-2)24-26(29)6-3/h25-26,28-29H,4-24H2,1-3H3",pKaH1,5.6,25,I=0.06,,,P18,,,"octadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4217,CCCCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C26H55NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(23-25(28)5-2)24-26(29)6-3/h25-26,28-29H,4-24H2,1-3H3",pKaH1,4.95,39,I=0.06,,,P18,,,"octadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4217,CCCCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C26H55NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(23-25(28)5-2)24-26(29)6-3/h25-26,28-29H,4-24H2,1-3H3",pKaH1,4.4,58,I=0.06,,,P18,,,"octadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4219,NC1CC1,"InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2",pKaH1,9.1,25,,,,L36,,,"cyclopropane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4220,NC1CC1c1ccc(Br)cc1,"InChI=1S/C9H10BrN/c10-7-3-1-6(2-4-7)8-5-9(8)11/h1-4,8-9H,5,11H2",pKaH1,8.13,25,,O1,Approximate,F9,,,"cyclopropane, trans-1-amino-2-(4-bromo)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4221,NC1CC1c1ccc(Cl)cc1,"InChI=1S/C9H10ClN/c10-7-3-1-6(2-4-7)8-5-9(8)11/h1-4,8-9H,5,11H2",pKaH1,8.11,25,,O1,Approximate,F9,,,"cyclopropane, trans-1-amino-2-(4-chloro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4222,NC1CC1c1ccc(F)cc1,"InChI=1S/C9H10FN/c10-7-3-1-6(2-4-7)8-5-9(8)11/h1-4,8-9H,5,11H2",pKaH1,8.25,25,,O1,Approximate,F9,,,"cyclopropane, rans-1-amino-2-(4-fluoro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4223,COc1ccc(C2CC2N)cc1,"InChI=1S/C10H13NO/c1-12-8-4-2-7(3-5-8)9-6-10(9)11/h2-5,9-10H,6,11H2,1H3",pKaH1,8.32,25,,O1,Approximate,F9,,,"cyclopropane, trans-1-amino-2-(4-methoxy)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4224,Cc1ccc(C2CC2N)cc1,"InChI=1S/C10H13N/c1-7-2-4-8(5-3-7)9-6-10(9)11/h2-5,9-10H,6,11H2,1H3",pKaH1,8.33,25,,O1,Approximate,F9,,,"cyclopropane, trans-1-amino-2-(4-methyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4225,N[C@@H]1C[C@H]1c1ccccc1,"InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1",pKaH1,8.27,25,I=0.01 to 0.10,"O1, R4",Approximate,F9,,,"cyclopropane, trans-1-amino-2-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4226,NC1CCC1,"InChI=1S/C4H9N/c5-4-2-1-3-4/h4H,1-3,5H2",pKaH1,3.96,25,,E3dg,Uncertain,W17,,,"cyclobutane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4227,NC1CCCC1,"InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2",pKaH1,10.65,25,,E3b,Approximate,C16,,,"cyclopentane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4228,NCCNCC1CCCC1,"InChI=1S/C8H18N2/c9-5-6-10-7-8-3-1-2-4-8/h8,10H,1-7,9H2",pKaH1,10.41,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclopentane, aminoethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4228,NCCNCC1CCCC1,"InChI=1S/C8H18N2/c9-5-6-10-7-8-3-1-2-4-8/h8,10H,1-7,9H2",pKaH2,7.3,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclopentane, aminoethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4229,C1CCC(NC2CCCC2)C1,"InChI=1S/C10H19N/c1-2-6-9(5-1)11-10-7-3-4-8-10/h9-11H,1-8H2",pKaH1,10.93,25,,E3b,Approximate,C16,,,"cyclopentane, cyclopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4230,C1CCC(NCCNC2CCCC2)C1,"InChI=1S/C12H24N2/c1-2-6-11(5-1)13-9-10-14-12-7-3-4-8-12/h11-14H,1-10H2",pKaH1,10.36,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclopentane, (cyclopentylamino)ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4230,C1CCC(NCCNC2CCCC2)C1,"InChI=1S/C12H24N2/c1-2-6-11(5-1)13-9-10-14-12-7-3-4-8-12/h11-14H,1-10H2",pKaH2,7.37,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclopentane, (cyclopentylamino)ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4231,C1CCC(CNCCNCC2CCCC2)C1,"InChI=1S/C14H28N2/c1-2-6-13(5-1)11-15-9-10-16-12-14-7-3-4-8-14/h13-16H,1-12H2",pKaH1,10.34,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclopentane, (cyclopentylmethylamino)ethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4231,C1CCC(CNCCNCC2CCCC2)C1,"InChI=1S/C14H28N2/c1-2-6-13(5-1)11-15-9-10-16-12-14-7-3-4-8-14/h13-16H,1-12H2",pKaH2,7.41,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclopentane, (cyclopentylmethylamino)ethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4232,CNC(C)CC1CCCC1,"InChI=1S/C9H19N/c1-8(10-2)7-9-5-3-4-6-9/h8-10H,3-7H2,1-2H3",pKb,3.53,not_stated,,E3dg,Uncertain,C10,,,"cyclopentane, (2-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, -perrin_supp4233,NC1CCCCC1,"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2",pKaH1,10.63,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,"cyclohexane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, -perrin_supp4234,NCCNCCC1CCCCC1,"InChI=1S/C10H22N2/c11-7-9-12-8-6-10-4-2-1-3-5-10/h10,12H,1-9,11H2",pKaH1,10.36,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, aminoethylaminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4234,NCCNCCC1CCCCC1,"InChI=1S/C10H22N2/c11-7-9-12-8-6-10-4-2-1-3-5-10/h10,12H,1-9,11H2",pKaH2,7.3,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, aminoethylaminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4235,NCCNCC1CCCCC1,"InChI=1S/C9H20N2/c10-6-7-11-8-9-4-2-1-3-5-9/h9,11H,1-8,10H2",pKaH1,10.47,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, aminoethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4235,NCCNCC1CCCCC1,"InChI=1S/C9H20N2/c10-6-7-11-8-9-4-2-1-3-5-9/h9,11H,1-8,10H2",pKaH2,7.38,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, aminoethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4236,CC1CCCCC1CNCCN,"InChI=1S/C10H22N2/c1-9-4-2-3-5-10(9)8-12-7-6-11/h9-10,12H,2-8,11H2,1H3",pKaH1,10.3,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, 1-(aminoethylaminomethyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4236,CC1CCCCC1CNCCN,"InChI=1S/C10H22N2/c1-9-4-2-3-5-10(9)8-12-7-6-11/h9-10,12H,2-8,11H2,1H3",pKaH2,7.25,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, 1-(aminoethylaminomethyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4237,N[C@@H]1CCCC[C@H]1O,"InChI=1S/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/t5-,6-/m1/s1",pKaH1,9.63,23,C=0.01M. I=0.01,E3dg,Approximate,I3,,,"cyclohexane, trans-1-amino-2-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, -perrin_supp4238,C1CCC(NC2CCCCC2)CC1,"InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2",pKaH1,11.25,25,,E3b,Approximate,C16,,,"cyclohexane, cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4239,C1CCC(NCCNC2CCCCC2)CC1,"InChI=1S/C14H28N2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h13-16H,1-12H2",pKaH1,10.3,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, (cyclohexylamino)ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4239,C1CCC(NCCNC2CCCCC2)CC1,"InChI=1S/C14H28N2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h13-16H,1-12H2",pKaH2,7.6,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, (cyclohexylamino)ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4240,C1CCC(NCCNCCNC2CCCCC2)CC1,"InChI=1S/C16H33N3/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16/h15-19H,1-14H2",pKaH1,10.1,20,"C=0.001-0.010M, extrapolated to I=0",E3bg,Uncertain,G3,,,"cyclohexane, cyclohexylaminoethylaminoethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4240,C1CCC(NCCNCCNC2CCCCC2)CC1,"InChI=1S/C16H33N3/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16/h15-19H,1-14H2",pKaH2,9.2,20,"C=0.001-0.010M, extrapolated to I=0",E3bg,Approximate,G3,,,"cyclohexane, cyclohexylaminoethylaminoethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), -perrin_supp4240,C1CCC(NCCNCCNC2CCCCC2)CC1,"InChI=1S/C16H33N3/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16/h15-19H,1-14H2",pKaH3,3.4,20,"C=0.001-0.010M, extrapolated to I=0",E3bg,Approximate,G3,,,"cyclohexane, cyclohexylaminoethylaminoethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), -perrin_supp4241,C1CCC(CNCCNCC2CCCCC2)CC1,"InChI=1S/C16H32N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h15-18H,1-14H2",pKaH1,10.27,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, (cyclohexylmethylamino)ethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4241,C1CCC(CNCCNCC2CCCCC2)CC1,"InChI=1S/C16H32N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h15-18H,1-14H2",pKaH2,7.43,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, (cyclohexylmethylamino)ethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4242,C[NH+]1CCCCC1CCN(CC1CCCCC1)C1CCCCC1,"InChI=1S/C21H40N2/c1-22-16-9-8-12-20(22)15-17-23(21-13-6-3-7-14-21)18-19-10-4-2-5-11-19/h19-21H,2-18H2,1H3/p+1",pKaH1,6.69,25,,E,,S37,,,"cyclohexane, [N-cyclohexylmethyl-N-[2-(N-methyl)piperidinium]ethyl]amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4243,C[NH+]1CCCCC1CCN(CC1CCCCC1)CC1CCCCC1,"InChI=1S/C22H42N2/c1-23-16-9-8-14-22(23)15-17-24(18-20-10-4-2-5-11-20)19-21-12-6-3-7-13-21/h20-22H,2-19H2,1H3/p+1",pKaH1,6.1,25,,E,,S37,,,"cyclohexane, [N-cyclohexylmethyl-N-[2-(N-methyl)piperidinium]ethyl]aminomethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4244,C[NH+]1CCCCC1CCN(C1CCCCC1)C1CCCCC1,"InChI=1S/C20H38N2/c1-21-16-9-8-10-18(21)15-17-22(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h18-20H,2-17H2,1H3/p+1",pKaH1,6.85,25,,E,,S37,,,"cyclohexane, [N-cyclohexyl-N-[2-(N-methyl)piperidinium]ethyl]amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4245,N[C@@H]1CCC[C@H](N)C1,"InChI=1S/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2/t5-,6+",pKaH1,10.3,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"cyclohexane, cis-1,3-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, -perrin_supp4245,N[C@@H]1CCC[C@H](N)C1,"InChI=1S/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2/t5-,6+",pKaH2,8.29,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"cyclohexane, cis-1,3-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, -perrin_supp4246,N[C@H]1CCC[C@H](N)C1,"InChI=1S/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2/t5-,6-/m0/s1",pKaH1,10.36,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"cyclohexane, trans-1,3-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, -perrin_supp4246,N[C@H]1CCC[C@H](N)C1,"InChI=1S/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2/t5-,6-/m0/s1",pKaH2,8.54,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"cyclohexane, trans-1,3-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, -perrin_supp4247,NC1CC(N)C(O)C(O)C1O,"InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2",pKaH1,8.95,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"cyclohexane, 4,6-diamino-1,2,3-trihydroxy- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, -perrin_supp4247,NC1CC(N)C(O)C(O)C1O,"InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2",pKaH2,7.14,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"cyclohexane, 4,6-diamino-1,2,3-trihydroxy- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, -perrin_supp4248,CNC(C)CC1CCCCC1,"InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3",pKb,3.48,,,,,K21,,,"cyclohexane, (2-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, -perrin_supp4249,CC1CCCCC1NCCNCCNC1CCCCC1C,"InChI=1S/C18H37N3/c1-15-7-3-5-9-17(15)20-13-11-19-12-14-21-18-10-6-4-8-16(18)2/h15-21H,3-14H2,1-2H3",pKaH1,10.1,20,"C=0.001-0.008M, extrapolated to I=0",E3bg,Uncertain,G3,,,"cyclohexane, 2-methyl-1-(2-methylcyclohexylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4249,CC1CCCCC1NCCNCCNC1CCCCC1C,"InChI=1S/C18H37N3/c1-15-7-3-5-9-17(15)20-13-11-19-12-14-21-18-10-6-4-8-16(18)2/h15-21H,3-14H2,1-2H3",pKaH2,9.1,20,"C=0.001-0.008M, extrapolated to I=0",E3bg,Approximate,G3,,,"cyclohexane, 2-methyl-1-(2-methylcyclohexylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), -perrin_supp4249,CC1CCCCC1NCCNCCNC1CCCCC1C,"InChI=1S/C18H37N3/c1-15-7-3-5-9-17(15)20-13-11-19-12-14-21-18-10-6-4-8-16(18)2/h15-21H,3-14H2,1-2H3",pKaH3,3.5,20,"C=0.001-0.008M, extrapolated to I=0",E3bg,Approximate,G3,,,"cyclohexane, 2-methyl-1-(2-methylcyclohexylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), -perrin_supp4250,N[C@H]1C[C@H](N)C[C@H](N)C1 ,"InChI=1S/C6H15N3/c7-4-1-5(8)3-6(9)2-4/h4-6H,1-3,7-9H2/t4-,5-,6-",pKaH1,10.4,20,"I=0.1 (KCl), C=0.001M",not_stated,Uncertain,B66,,,"cyclohexane, cis-cis-1,3,5-triamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4250,N[C@H]1C[C@H](N)C[C@H](N)C1 ,"InChI=1S/C6H15N3/c7-4-1-5(8)3-6(9)2-4/h4-6H,1-3,7-9H2/t4-,5-,6-",pKaH2,8.7,20,"I=0.1 (KCl), C=0.001M",not_stated,Uncertain,B66,,,"cyclohexane, cis-cis-1,3,5-triamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4250,N[C@H]1C[C@H](N)C[C@H](N)C1 ,"InChI=1S/C6H15N3/c7-4-1-5(8)3-6(9)2-4/h4-6H,1-3,7-9H2/t4-,5-,6-",pKaH3,6.9,20,"I=0.1 (KCl), C=0.001M",not_stated,Uncertain,B66,,,"cyclohexane, cis-cis-1,3,5-triamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4251,NC12CC(C1)C2,"InChI=1S/C5H9N/c6-5-1-4(2-5)3-5/h4H,1-3,6H2",pKb,5.42,25,C=0.01M,E3dg,Uncertain,W17,,,"bicyclo[1.1.1]pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp4252,NC12CCC(CC1)C2,"InChI=1S/C7H13N/c8-7-3-1-6(5-7)2-4-7/h6H,1-5,8H2",pKb,4.7,25,C=0.01M,E3dg,Uncertain,W16,,,"bicyclo[2.2.1]hexane, 1-amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, -perrin_supp4253,NC12CCC(CC1)C2,"InChI=1S/C7H13N/c8-7-3-1-6(5-7)2-4-7/h6H,1-5,8H2",pKb,3.8,25,C=0.01M,E3dg,Uncertain,W16,,,"bicyclo[2.2.1]heptane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp4253a,NC12CC3CC(CC(C3)C1)C2,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2",pKaH1,10.71,20,I=0.005-0.1(KNO3),E3bg,Approximate,P18a,,,"tricyclo[3.3.1.1[3,7]]decane, 1-amino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4253a,NC12CC3CC(CC(C3)C1)C2,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2",pKaH1,10.58,25,I=0.005-0.1(KNO3),E3bg,Approximate,P18a,,,"tricyclo[3.3.1.1[3,7]]decane, 1-amino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4253a,NC12CC3CC(CC(C3)C1)C2,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2",pKaH1,10.39,30,I=0.005-0.1(KNO3),E3bg,Approximate,P18a,,,"tricyclo[3.3.1.1[3,7]]decane, 1-amino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4253a,NC12CC3CC(CC(C3)C1)C2,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2",pKaH1,10.25,35,I=0.005-0.1(KNO3),E3bg,Approximate,P18a,,,"tricyclo[3.3.1.1[3,7]]decane, 1-amino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4253a,NC12CC3CC(CC(C3)C1)C2,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2",pKaH1,10.14,37,I=0.005-0.1(KNO3),E3bg,Approximate,P18a,,,"tricyclo[3.3.1.1[3,7]]decane, 1-amino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4254,Nc1cc2c3c(cccc3c1)CC2,"InChI=1S/C12H11N/c13-11-6-9-3-1-2-8-4-5-10(7-11)12(8)9/h1-3,6-7H,4-5,13H2",pKaH1,4.5,25,,O5,Approximate,F10,,,"acenaphthene, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4255,Nc1ccc2c3c(cccc13)CC2,"InChI=1S/C12H11N/c13-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5,13H2",pKaH1,4.58,25,,O5,Approximate,F10,,,"acenaphthene, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.872,10,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.778,15,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.686,20,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.596,25,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.506,30,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.416,35,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.327,40,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.24,45,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.16,50,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.76,15,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.674,20,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.577,25,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.499,30,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.327,40,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.255,45,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.178,50,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.56,25,"Acetate, chloroacetate buffers",O5,Approximate,S31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.737,20,"I=0.1 (acetate buffer), C=8x10-4M, pK of 2,3,4,5,6-d_5-aniline relative to aniline pK 4.714",O5,Approximate,B45,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.731,20,"pK of 2,4,6-d3-aniline",O5,Approximate,B45,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20 (assumed), -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.709,20,"pK of 3,5-d2-aniline",O5,Approximate,B45,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20 (assumed), -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.58,25,I=0.004,E3bg,Approximate,A56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.63,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4257,CC(=O)c1ccc(N)c(N)c1,"InChI=1S/C8H10N2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,9-10H2,1H3",pKaH1,3.56,25,C=10-4m,O5,Approximate,V6,,,"aniline, 4-acetyl-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4257,CC(=O)c1ccc(N)c(N)c1,"InChI=1S/C8H10N2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,9-10H2,1H3",pKaH(2-NH2),3.5,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 4-acetyl-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4257,CC(=O)c1ccc(N)c(N)c1,"InChI=1S/C8H10N2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,9-10H2,1H3",pKaH(1-NH2),2.25,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 4-acetyl-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4258,CCOc1ccc(NC(C)=O)cc1,"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)",pKb,11.8,,,E,,E25,,,"aniline, N-acetyl-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp4259,CC(=O)c1cc(N)ccc1[N+](=O)[O-],"InChI=1S/C8H8N2O3/c1-5(11)7-4-6(9)2-3-8(7)10(12)13/h2-4H,9H2,1H3",pKaH1,-0.14,not_stated,In aq. HCl solutions,O6,Uncertain,I2,,,"aniline, 3-acetyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4260,CC(=O)c1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C8H8N2O3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,9H2,1H3",pKaH1,-2.85,25,In aq. HClO4,O6,Uncertain,S16,,,"aniline, 4-acetyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 -perrin_supp4261,CC(=O)c1ccc(Sc2ccc(N)cc2)cc1,"InChI=1S/C14H13NOS/c1-10(16)11-2-6-13(7-3-11)17-14-8-4-12(15)5-9-14/h2-9H,15H2,1H3",pKaH1,3.31,25,,,,L29,,,"aniline, 4-(p-acetyl)phenylthio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4262,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKaH1,4.47,25,C=5x10-4M,O5,Approximate,V6,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4262,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKaH2,0.67,25,"H+ function, ag. H2SO4 solutions",O6,Approximate,V7,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4263,Nc1ccccc1CNCCNCc1ccccc1N,"InChI=1S/C16H22N4/c17-15-7-3-1-5-13(15)11-19-9-10-20-12-14-6-2-4-8-16(14)18/h1-8,19-20H,9-12,17-18H2",pKaH1,9,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"aniline, 2-(2-aminobenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4263,Nc1ccccc1CNCCNCc1ccccc1N,"InChI=1S/C16H22N4/c17-15-7-3-1-5-13(15)11-19-9-10-20-12-14-6-2-4-8-16(14)18/h1-8,19-20H,9-12,17-18H2",pKaH2,5.9,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"aniline, 2-(2-aminobenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4263,Nc1ccccc1CNCCNCc1ccccc1N,"InChI=1S/C16H22N4/c17-15-7-3-1-5-13(15)11-19-9-10-20-12-14-6-2-4-8-16(14)18/h1-8,19-20H,9-12,17-18H2",pKaH3,2.32,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Uncertain,G34,,,"aniline, 2-(2-aminobenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4263,Nc1ccccc1CNCCNCc1ccccc1N,"InChI=1S/C16H22N4/c17-15-7-3-1-5-13(15)11-19-9-10-20-12-14-6-2-4-8-16(14)18/h1-8,19-20H,9-12,17-18H2",pKaH4,2,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Uncertain,G34,,,"aniline, 2-(2-aminobenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4264,Nc1ccc(Br)cc1N,"InChI=1S/C6H7BrN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH1,3.69,25,C=5x10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4264,Nc1ccc(Br)cc1N,"InChI=1S/C6H7BrN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH(2-NH2),3.31,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4264,Nc1ccc(Br)cc1N,"InChI=1S/C6H7BrN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH(1-NH2),3.66,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4265,Nc1ccc(C(=O)O)cc1N,"InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)",pKaH1,3.49,25,C=10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4265,Nc1ccc(C(=O)O)cc1N,"InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)",pKaH(2-NH2),3.39,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4265,Nc1ccc(C(=O)O)cc1N,"InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)",pKaH(1-NH2),2.57,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4265,Nc1ccc(C(=O)O)cc1N,"InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)",pKaH2,-1.26,25,"H+ function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"aniline, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4266,Nc1ccc(Cl)cc1N,"InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH1,3.83,25,C=5.10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4266,Nc1ccc(Cl)cc1N,"InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH(2-NH2),3.35,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4266,Nc1ccc(Cl)cc1N,"InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH(1-NH2),3.67,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4266,Nc1ccc(Cl)cc1N,"InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH2,-0.27,25,"H+ function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"aniline, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4267,N#Cc1ccc(N)c(N)c1,"InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2",pKaH1,2.93,25,C=10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4267,N#Cc1ccc(N)c(N)c1,"InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2",pKaH(2-NH2),2.68,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4267,N#Cc1ccc(N)c(N)c1,"InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2",pKaH(1-NH2),1.96,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4267,N#Cc1ccc(N)c(N)c1,"InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2",pKaH2,-2.27,25,"H+ function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"aniline, 2-amino-4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4268,CCOc1ccc(N)c(N)c1,"InChI=1S/C8H12N2O/c1-2-11-6-3-4-7(9)8(10)5-6/h3-5H,2,9-10H2,1H3",pKaH1,4.82,25,C=5.10-4 M,O5,Approximate,V6,,,"aniline, 2-amino-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4268,CCOc1ccc(N)c(N)c1,"InChI=1S/C8H12N2O/c1-2-11-6-3-4-7(9)8(10)5-6/h3-5H,2,9-10H2,1H3",pKaH(2-NH2),3.84,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4268,CCOc1ccc(N)c(N)c1,"InChI=1S/C8H12N2O/c1-2-11-6-3-4-7(9)8(10)5-6/h3-5H,2,9-10H2,1H3",pKaH(1-NH2),4.72,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4269,CC(N)c1ccc(N)cc1,"InChI=1S/C8H12N2/c1-6(9)7-2-4-8(10)5-3-7/h2-6H,9-10H2,1H3",pKaH1,10.02,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"aniline, 4-(1-amino)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4270,CC(N)c1ccc(N(C)C)cc1,"InChI=1S/C10H16N2/c1-8(11)9-4-6-10(7-5-9)12(2)3/h4-8H,11H2,1-3H3",pKaH1,9.15,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"aniline, 4-(1-amino)ethyl-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4271,Nc1ccc(F)cc1N,"InChI=1S/C6H7FN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH1,4.28,25,C=5.10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4271,Nc1ccc(F)cc1N,"InChI=1S/C6H7FN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH(2-NH2),3.43,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4271,Nc1ccc(F)cc1N,"InChI=1S/C6H7FN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH(1-NH2),4.03,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4272,Nc1ccc(I)cc1N,"InChI=1S/C6H7IN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH1,3.68,25,C=5.10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4272,Nc1ccc(I)cc1N,"InChI=1S/C6H7IN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH(2-NH2),3.4,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4272,Nc1ccc(I)cc1N,"InChI=1S/C6H7IN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH(1-NH2),3.57,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4273,COc1ccc(N)c(N)c1,"InChI=1S/C7H10N2O/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3",pKaH1,4.83,25,C=6.10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4273,COc1ccc(N)c(N)c1,"InChI=1S/C7H10N2O/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3",pKaH(2-NH2),3.92,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4273,COc1ccc(N)c(N)c1,"InChI=1S/C7H10N2O/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3",pKaH(1-NH2),4.76,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4274,Cc1ccc(N)c(N)c1,"InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3",pKaH1,4.68,25,C=5.10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4274,Cc1ccc(N)c(N)c1,"InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3",pKaH(2-NH2),4.32,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4274,Cc1ccc(N)c(N)c1,"InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3",pKaH(1-NH2),4.54,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4274,Cc1ccc(N)c(N)c1,"InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3",pKaH2,0.975,25,"C=5.10-4M HCl, KCl buffers",O6,Approximate,V7,,,"aniline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4275,Nc1cccc([N+](=O)[O-])c1N,"InChI=1S/C6H7N3O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,7-8H2",pKaH2,-4.1,25,"H+ function, aq. solutions",O6,Uncertain,V7,,,"aniline, 2-amino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4276,Nc1ccc([N+](=O)[O-])cc1N,"InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2",pKaH1,2.61,25,C=10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4276,Nc1ccc([N+](=O)[O-])cc1N,"InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2",pKaH(2-NH2),2.61,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4276,Nc1ccc([N+](=O)[O-])cc1N,"InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2",pKaH(1-NH2),1.39,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4276,Nc1ccc([N+](=O)[O-])cc1N,"InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2",pKaH2,-2.75,25,"H+ function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"aniline, 2-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4277,Nc1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2",pKaH1,5.2,,I=0,O,,T25,,,"aniline, N-(4-amino)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4278,CN(c1ccccc1)c1ccc(N)cc1,"InChI=1S/C13H14N2/c1-15(12-5-3-2-4-6-12)13-9-7-11(14)8-10-13/h2-10H,14H2,1H3",pKaH1,4.94,,I=0,O,,T25,,,"aniline, N-(4-amino)phenyl-N-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4279,CN(c1ccc(N)cc1)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C13H13N3O2/c1-15(11-4-2-10(14)3-5-11)12-6-8-13(9-7-12)16(17)18/h2-9H,14H2,1H3",pKaH1,4.03,25,,,,L29,,,"aniline, N-(4-amino)phenyl-N-methyl-4-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4280,NC1(N)C=CC(S(=O)(=O)O)=CC1,"InChI=1S/C6H10N2O3S/c7-6(8)3-1-5(2-4-6)12(9,10)11/h1-3H,4,7-8H2,(H,9,10,11)",pKaH1,3.29,25,C=5.10-4M,O5,Approximate,V6,,,"aniline, 1-amino-4-sulpho-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4280,NC1(N)C=CC(S(=O)(=O)O)=CC1,"InChI=1S/C6H10N2O3S/c7-6(8)3-1-5(2-4-6)12(9,10)11/h1-3H,4,7-8H2,(H,9,10,11)",pKaH(2-NH2),3.29,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 1-amino-4-sulpho-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4280,NC1(N)C=CC(S(=O)(=O)O)=CC1,"InChI=1S/C6H10N2O3S/c7-6(8)3-1-5(2-4-6)12(9,10)11/h1-3H,4,7-8H2,(H,9,10,11)",pKaH(1-NH2),2.48,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 1-amino-4-sulpho-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4281,c1ccc(CNc2ccccc2)cc1,"InChI=1S/C13H13N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10,14H,11H2",pKaH1,4.04,25,,O,Uncertain,F12,,,"aniline, N-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4282,Nc1ccc(Cc2ccccc2)cc1,"InChI=1S/C13H13N/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10,14H2",pKaH1,4.78,,I=0,O,,T25,,,"aniline, 4-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4283,CN1CCOC(CCN(Cc2ccccc2)c2ccccc2)C1,"InChI=1S/C20H26N2O/c1-21-14-15-23-20(17-21)12-13-22(19-10-6-3-7-11-19)16-18-8-4-2-5-9-18/h2-11,20H,12-17H2,1H3",pKaH1,1.22,25,,O,,S37,,,"aniline, N-benzyl-N-[2-(N-methyl)piperidinium]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4284,Nc1ccc(C23CCCCC2C3)cc1,"InChI=1S/C13H17N/c14-12-6-4-10(5-7-12)13-8-2-1-3-11(13)9-13/h4-7,11H,1-3,8-9,14H2",pKaH1,4.78,not_stated,Insufficient details,O,Uncertain,S25,,,"aniline, 4-bicyclo[4.1.0]hept-1-yl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4285,Nc1ccc(C23CCCC2C3)cc1,"InChI=1S/C12H15N/c13-11-5-3-9(4-6-11)12-7-1-2-10(12)8-12/h3-6,10H,1-2,7-8,13H2",pKaH1,4.98,not_stated,Insufficient details,O,Uncertain,S25,,,"aniline, 4-bicyclo[3.1.0]hex-1-yl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4286,OCCN(CCO)c1ccccc1,"InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2",pKaH1,4.44,15,"I=0.01, extrapolated to I=0",E3dg,Approximate,C15,,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4286,OCCN(CCO)c1ccccc1,"InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2",pKaH1,4.3,20,"I=0.01, extrapolated to I=0",E3dg,Approximate,C15,,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4286,OCCN(CCO)c1ccccc1,"InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2",pKaH1,4.2,25,"I=0.01, extrapolated to I=0",E3dg,Approximate,C15,,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4286,OCCN(CCO)c1ccccc1,"InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2",pKaH1,4.1,35,"I=0.01, extrapolated to I=0",E3dg,Approximate,C15,,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4286,OCCN(CCO)c1ccccc1,"InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2",pKaH1,3.99,45,"I=0.01, extrapolated to I=0",E3dg,Approximate,C15,,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4286,OCCN(CCO)c1ccccc1,"InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2",pKaH1,3.8,55,"I=0.01, extrapolated to I=0",E3dg,Approximate,C15,,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4286,OCCN(CCO)c1ccccc1,"InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2",pKaH1,4.21,25,"I=0.01, extrapolated to I=0",E3ag,Approximate,D17,,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4286,OCCN(CCO)c1ccccc1,"InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2",pKaH1,4.07,25,"I=0.01, extrapolated to I=0",O,Uncertain,F12,Thermodynamic quantities are derived from the results,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.755,10,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.676,15,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.602,20,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.527,25,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.453,30,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.388,35,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.325,40,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.268,45,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.211,50,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.154,55,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.102,60,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.61,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.853,5,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.764,10,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.683,15,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.602,20,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.527,25,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.449,30,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.377,35,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.305,40,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.234,45,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.166,50,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.44,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,1% ethanol -perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.245,5,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.149,10,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.058,15,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.971,20,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.888,25,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.807,30,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.728,35,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.654,40,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.582,45,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.511,50,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.86,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4290,O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1,"InChI=1S/C12H13BrN2O5/c13-8-1-3-9(4-2-8)14-10(16)5-15(6-11(17)18)7-12(19)20/h1-4H,5-7H2,(H,14,16)(H,17,18)(H,19,20)",pKaH1,1.6,30,"I=0.1(KCl), C=0.005 ""mixed"" constants",E3bg,Uncertain,S34,,,"aniline, 4-bromo-N-[N,N bis(carboxy)methyl]aminomethylcarbonyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4290,O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1,"InChI=1S/C12H13BrN2O5/c13-8-1-3-9(4-2-8)14-10(16)5-15(6-11(17)18)7-12(19)20/h1-4H,5-7H2,(H,14,16)(H,17,18)(H,19,20)",pKa1,2.2,30,"I=0.1(KCl), C=0.005 ""mixed"" constants",E3bg,Uncertain,S34,,,"aniline, 4-bromo-N-[N,N bis(carboxy)methyl]aminomethylcarbonyl-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp4290,O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1,"InChI=1S/C12H13BrN2O5/c13-8-1-3-9(4-2-8)14-10(16)5-15(6-11(17)18)7-12(19)20/h1-4H,5-7H2,(H,14,16)(H,17,18)(H,19,20)",pKa2,5.9,30,assumes p_k1 and p_k2 differ by 0.6,E3bg,Approximate,S34,,,"aniline, 4-bromo-N-[N,N bis(carboxy)methyl]aminomethylcarbonyl-",['manual_no_smiles'],1,,perrin_supp,,A,30 (assumed), -perrin_supp4291,CCN(CC)c1ccc(Br)cc1,"InChI=1S/C10H14BrN/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3",pKaH1,5.81,25,Extrapolation from EtOh/H2O solutions,E3bg,Approximate,R11,,,"aniline, 4-bromo-N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,EtOh/H2O -perrin_supp4292,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.68,25,"New Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,Room temp.,H2SO4 -perrin_supp4292,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.55,15,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4292,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.46,25,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4292,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.38,35,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4292,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.3,45,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4292,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.22,55,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4292,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-7.09,25,"Ho scale, aq. H2SO4, integrating area under absorption curve",O6,Uncertain,R29,,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4292,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.58,25,No details,,Uncertain,K32,,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4292,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.69,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,24+2,HClO4 -perrin_supp4293,Cc1cc(Br)ccc1N,"InChI=1S/C7H8BrN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3",pKaH1,3.71,25,I=0.02 C=5x10-4M. 1% ethanol,O5,Approximate,D7,,,"aniline, 4-bromo-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4294,Cc1cc(N)ccc1Br,"InChI=1S/C7H8BrN/c1-5-4-6(9)2-3-7(5)8/h2-4H,9H2,1H3",pKaH1,4.05,25,"I=0.02, C=5x10-4g. 1% ethanol",O5,Approximate,D7,,,"aniline, 4-bromo-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4295,CN(c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C13H10BrN3O4/c1-15(10-4-2-9(14)3-5-10)12-7-6-11(16(18)19)8-13(12)17(20)21/h2-8H,1H3",pKaH1,-6.93,26,"Special scale for tertiary amines, in aq. H2SO4 solutions",O6,Uncertain,A51,,,"aniline, 4-bromo-N-methyl-N-(2 4-dinitrophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,26+2,H2SO4 -perrin_supp4296,CN(c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C13H11BrN2O2/c1-15(11-4-2-10(14)3-5-11)12-6-8-13(9-7-12)16(17)18/h2-9H,1H3",pKaH1,-4.21,26,"Special scale for tertiary amines, in aq. H2SO4 solutions",O6,Uncertain,A51,,,"aniline, 4-bromo-N-methyl-N-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,26+2,H2SO4 -perrin_supp4297,Nc1cc([N+](=O)[O-])ccc1Br,"InChI=1S/C6H5BrN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2",pKaH1,0.52,25,Ho scale,O6,Approximate,L7,,,"aniline, 2-bromo-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4298,Nc1ccc(Br)cc1[N+](=O)[O-],"InChI=1S/C6H5BrN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.05,25,In aq. HClO4 solutions,O6,Uncertain,S16,,,"aniline, 4-bromo-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 -perrin_supp4298,Nc1ccc(Br)cc1[N+](=O)[O-],"InChI=1S/C6H5BrN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.1,25,In aq. HCl solutions,O6,Uncertain,S16,,,"aniline, 4-bromo-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4299,Nc1ccc(Br)c([N+](=O)[O-])c1,"InChI=1S/C6H5BrN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2",pKaH1,1.8,25,Ho scale,O6,Approximate,L7,,,"aniline, 4-bromo-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4300,Nc1cc(Br)ccc1[N+](=O)[O-],"InChI=1S/C6H5BrN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2",pKaH1,-1.48,25,,O6,Uncertain,H20,,,"aniline, 5-bromo-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4301,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-],"InChI=1S/C6H3BrN4O6/c7-4-2(9(12)13)1-3(10(14)15)5(8)6(4)11(16)17/h1H,8H2",pKaH1,-9.77,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 3-bromo-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2,HClO4 -perrin_supp4301,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-],"InChI=1S/C6H3BrN4O6/c7-4-2(9(12)13)1-3(10(14)15)5(8)6(4)11(16)17/h1H,8H2",pKaH1,-9.46,25,"New Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 3-bromo-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 -perrin_supp4302,CCCCOc1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C10H14N2O3/c1-2-3-6-15-8-4-5-9(11)10(7-8)12(13)14/h4-5,7H,2-3,6,11H2,1H3",pKaH1,0.74,25,In aq. HClO4,O5,Approximate,S16,,,"aniline, 4-butoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 -perrin_supp4302,CCCCOc1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C10H14N2O3/c1-2-3-6-15-8-4-5-9(11)10(7-8)12(13)14/h4-5,7H,2-3,6,11H2,1H3",pKaH1,0.78,25,In aq. HCl,O5,Approximate,S16,,,"aniline, 4-butoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4303,CCCCNc1ccccc1,"InChI=1S/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3",pKaH1,5.44,25,,O,Uncertain,F12,,,"aniline, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4304,CCCCc1ccc(N(CC[N+]2(C)CCCCC2)C2CCCCC2)cc1,"InChI=1S/C24H41N2/c1-3-4-11-22-14-16-24(17-15-22)25(23-12-7-5-8-13-23)18-21-26(2)19-9-6-10-20-26/h14-17,23H,3-13,18-21H2,1-2H3/q+1",pKaH1,3.79,25,,E3bg,Approximate,V9,,,"aniline, 4-butyl-N-cyclohexyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4305,CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C10H13N3O4/c1-2-3-6-11-9-5-4-8(12(14)15)7-10(9)13(16)17/h4-5,7,11H,2-3,6H2,1H3",pKaH1,-4.44,20,"In aq. H2SO4, solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-butyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4306,CCCCN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C18H31N2/c1-3-4-13-19(18-11-7-5-8-12-18)14-17-20(2)15-9-6-10-16-20/h5,7-8,11-12H,3-4,6,9-10,13-17H2,1-2H3/q+1",pKaH1,2.88,25,,E3bg,Approximate,V9,,,"aniline, N-n-butyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4307,CCC(C)N(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C18H31N2/c1-4-17(2)19(18-11-7-5-8-12-18)13-16-20(3)14-9-6-10-15-20/h5,7-8,11-12,17H,4,6,9-10,13-16H2,1-3H3/q+1",pKaH1,3.34,25,,E3bg,Approximate,V9,,,"aniline, N-sec-butyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4308,CC(C)(C)Sc1ccc(N)cc1,"InChI=1S/C10H15NS/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,11H2,1-3H3",pKaH1,3.44,30,,,,S27,,,"aniline, 4-tert-butylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4309,CCCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C10H12N4O6/c1-2-3-4-11-10-8(13(17)18)5-7(12(15)16)6-9(10)14(19)20/h5-6,11H,2-4H2,1H3",pKaH1,-5.68,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-butyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4310,CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO,"InChI=1S/C14H20N2O6/c1-2-22-14(21)10-8-11(15-3-5-17)9(13(19)20)7-12(10)16-4-6-18/h7-8,15-18H,2-6H2,1H3,(H,19,20)",pKaH1,2.15,22,"C=0.002-0.005M, I=0.1(KCl)",E3bg,Uncertain,U2,,,"aniline, 2-carboxy-5-ethoxycarbonyl-N-(2-hydroxyethyl)-4-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4310,CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO,"InChI=1S/C14H20N2O6/c1-2-22-14(21)10-8-11(15-3-5-17)9(13(19)20)7-12(10)16-4-6-18/h7-8,15-18H,2-6H2,1H3,(H,19,20)",pKa1,5.89,22,"C=0.002-0.005M, I=0.1(KCl)",E3bg,Uncertain,U2,,,"aniline, 2-carboxy-5-ethoxycarbonyl-N-(2-hydroxyethyl)-4-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp4311,O=C(O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13)",pKaH1,-6.05,20,In aq. H2SO4 solutions Ho scale,O6,Uncertain,G8,,,"aniline, N-carboxymethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4312,O=C(O)CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H6N4O8/c13-7(14)3-9-8-5(11(17)18)1-4(10(15)16)2-6(8)12(19)20/h1-2,9H,3H2,(H,13,14)",pKaH1,-9.27,20,"In aq. solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-carboxymethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.893,10,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.818,15,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.741,20,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.661,25,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.591,30,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.523,35,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.458,40,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.396,45,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.339,50,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.276,55,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.219,60,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.615,25,C=3x10-4M I=0.0004-0.010,O1,Approximate,S3,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.7,25,"I=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.846,5,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.759,10,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.678,15,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.598,20,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.521,25,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.443,30,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.37,35,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.298,40,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.227,45,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.157,50,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.45,25,"Acetate, chloroacetate buffers",O5,Approximate,S31,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.52,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,1% ethanol -perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.328,5,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.24,10,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.153,15,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.065,20,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.982,25,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.904,30,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.825,35,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.751,40,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.675,45,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.6,50,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.95,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4316,CN(C)c1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C8H8ClN3O4/c1-10(2)8-6(11(13)14)3-5(9)4-7(8)12(15)16/h3-4H,1-2H3",pKaH1,-3.12,26,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"aniline, 4-chloro-N,N-dimethyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,26+2,H2SO4 -perrin_supp4317,Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.83,25,"Ho scale, aq. HClO4 solutions",O6,Uncertain,Y8,,,"aniline, 2-chloro-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 -perrin_supp4317,Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.68,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,Y8,,,"aniline, 2-chloro-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4318,Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4ClN3O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,8H2",pKaH1,-6.12,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,HClO4 -perrin_supp4318,Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4ClN3O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,8H2",pKaH1,-6.25,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),H2SO4 -perrin_supp4318,Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4ClN3O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,8H2",pKaH1,-6.14,25,"New Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,Room,H2SO4 -perrin_supp4319,Nc1ccc(F)c(Cl)c1,"InChI=1S/C6H5ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2",pKaH1,3.66,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 3-chloro-4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4320,COc1ccc(Cl)cc1N,"InChI=1S/C7H8ClNO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,9H2,1H3",pKaH1,3.56,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 5-chloro-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4321,Cc1cc(Cl)ccc1N,"InChI=1S/C7H8ClN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3",pKaH1,3.848,25,"C=2x10-4M, I=0.02-0.10",O1,Reliable,R15,,,"aniline, 4-chloro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4322,CNc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C7H7ClN2O2/c1-9-6-3-2-5(8)4-7(6)10(11)12/h2-4,9H,1H3",pKaH1,-1.21,15,"Ho scale, aq. solutions",O6,Uncertain,A50,,,"aniline, 4-chloro-N-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4322,CNc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C7H7ClN2O2/c1-9-6-3-2-5(8)4-7(6)10(11)12/h2-4,9H,1H3",pKaH1,-1.2,45,"Ho scale, aq. solutions",O6,Uncertain,A50,,,"aniline, 4-chloro-N-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4323,CS(=O)(=O)c1ccc(N)c(Cl)c1,"InChI=1S/C7H8ClNO2S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3",pKaH1,-0.41,30,"H2SO4 solutions, Ho scale",O6,Uncertain,S26,,,"aniline, 2-chloro-4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4324,CS(=O)(=O)c1ccc(N)cc1Cl,"InChI=1S/C7H8ClNO2S/c1-12(10,11)7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3",pKaH1,0.47,30,Hydrochloric acid solutions,O5,Approximate,S26,,,"aniline, 3-chloro-4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,Hydrochloric acid -perrin_supp4325,CSc1ccc(N)c(Cl)c1,"InChI=1S/C7H8ClNS/c1-10-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3",pKaH1,2.56,30,,O5,Approximate,S26,,,"aniline, 2-chloro-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4326,CSc1ccc(N)cc1Cl,"InChI=1S/C7H8ClNS/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3",pKaH1,3.38,30,Citrate buffers,O5,Approximate,S26,,,"aniline, 3-chloro-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4327,Nc1ccc([N+](=O)[O-])cc1Cl,"InChI=1S/C6H5ClN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2",pKaH1,-0.94,25,Ho scale,O6,Uncertain,S7,,,"aniline, 2-chloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4328,Nc1cc([N+](=O)[O-])ccc1Cl,"InChI=1S/C6H5ClN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2",pKaH1,0.64,25,Ho scale,O6,Approximate,L7,,,"aniline, 2-chloro-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4329,Nc1c(Cl)cccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2",pKaH1,-2.23,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,H7,,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4329,Nc1c(Cl)cccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2",pKaH1,-2.28,30,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,H7,,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4329,Nc1c(Cl)cccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2",pKaH1,-2.34,45,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,H7,,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4329,Nc1c(Cl)cccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2",pKaH1,-2.39,60,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,H7,,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4329,Nc1c(Cl)cccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2",pKaH1,-2.59,,"In aq. H2SO4 solutions, Ho scale",Distrib.,,H9,,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4329,Nc1c(Cl)cccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2",pKaH1,-2.43,25,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,Room,H2SO4 -perrin_supp4329,Nc1c(Cl)cccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2",pKaH1,-2.41,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,HClO4 -perrin_supp4330,Nc1ccc([N+](=O)[O-])c(Cl)c1,"InChI=1S/C6H5ClN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2",pKaH1,0.26,not_stated,In aq. solutions,O6,Uncertain,I2,,,"aniline, 3-chloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.99,25,"HI scale, in aq. H2SO4 solutions",O6,Uncertain,H37,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.92,15,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.97,25,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.02,35,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.07,45,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.12,55,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.9,,"Ho scale, in aq. H2SO4",Distrib.,,H9,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.99,24,"In aq. HCl solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,HCl -perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.07,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),HClO4 -perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.02,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),H2SO4 -perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.11,24,"In aq. HNO3 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),HNO3 -perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.98,24,"In aq. H3PO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),H3PO4 -perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.17,40,No details,O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.28,60,No details,O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.41,80,No details,O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.96,25,"C=5x10-4M. 1% ethanol, aq.HCl solutions",O6,Uncertain,D7,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,aq.HCl -perrin_supp4332,Nc1ccc(Cl)c([N+](=O)[O-])c1,"InChI=1S/C6H5ClN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2",pKaH1,1.93,25,Ho scale,O6,Approximate,L7,,,"aniline, 4-chloro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4333,Nc1cc(Cl)ccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2",pKaH1,-1.48,25,"In aq. H3PO4 solutions, Ho scale",O6,Uncertain,H20,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H3PO4 -perrin_supp4333,Nc1cc(Cl)ccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2",pKaH1,-1.54,25,Ho scale,O6,Uncertain,S7,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4333,Nc1cc(Cl)ccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2",pKaH1,-1.5,25,Ho scale,,,M15,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4333,Nc1cc(Cl)ccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2",pKaH1,-1.44,24,"In aq. HCl solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,HCl -perrin_supp4333,Nc1cc(Cl)ccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2",pKaH1,-1.45,24,"In aq. HBr solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),HBr -perrin_supp4333,Nc1cc(Cl)ccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2",pKaH1,-1.55,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),H2SO4 -perrin_supp4333,Nc1cc(Cl)ccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2",pKaH1,-1.6,24,"In aq. H3PO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),H3PO4 -perrin_supp4334,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-],"InChI=1S/C6H3ClN4O6/c7-4-2(9(12)13)1-3(10(14)15)5(8)6(4)11(16)17/h1H,8H2",pKaH1,-9.71,25,"New Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 3-chloro-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room temp.,H2SO4 -perrin_supp4335,N#Cc1ccccc1N,"InChI=1S/C7H6N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,9H2",pKaH1,0.77,25,"C=5x10-4M, 1% ethanol, aq.HCl solutions",O6,Approximate,D7,,,"aniline, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aq.HCl -perrin_supp4335,N#Cc1ccccc1N,"InChI=1S/C7H6N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,9H2",pKaH1,1.8,20,C=0.1M,E3bg,Uncertain,G18,,,"aniline, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4336,N#Cc1cccc(N)c1,"InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2",pKaH1,2.73,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4337,N#Cc1ccc(N)cc1,"InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2",pKaH1,1.71,25,"C=5x10-4M, aq. HCl solutions",O6,Approximate,D7,,,"aniline, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4338,N#CCCNc1ccccc1,"InChI=1S/C9H10N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,11H,4,8H2",pKaH1,4.5,20,C=0.1M,E3bg,Approximate,G18,,,"aniline, N-(2-cyano)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4339,N#CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C9H7N5O6/c10-2-1-3-11-9-7(13(17)18)4-6(12(15)16)5-8(9)14(19)20/h4-5,11H,1,3H2",pKaH1,-8.5,20,"In aq. solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-cyanoethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4340,N#Cc1cc(N)cc([N+](=O)[O-])c1,"InChI=1S/C7H5N3O2/c8-4-5-1-6(9)3-7(2-5)10(11)12/h1-3H,9H2",pKaH1,0.45,not stated,"In aq. solutions, containing 3% ethanol",O6,Uncertain,I1,,,"aniline, 5-cyano-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4340,N#Cc1cc(N)cc([N+](=O)[O-])c1,"InChI=1S/C7H5N3O2/c8-4-5-1-6(9)3-7(2-5)10(11)12/h1-3H,9H2",pKaH1,0.47,not,In aq. HClO4 solutions,O6,Uncertain,I1,,,"aniline, 5-cyano-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 -perrin_supp4341,Nc1ccc(C2CCC2)cc1,"InChI=1S/C10H13N/c11-10-6-4-9(5-7-10)8-2-1-3-8/h4-8H,1-3,11H2",pKaH1,4.8,20,,E3dg,Approximate,S24,,,"aniline, 4-cyclobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4342,Nc1ccc(C2CCCCC2)cc1,"InChI=1S/C12H17N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5,13H2",pKaH1,4.96,not stated,Insufficient details,O,Uncertain,S25,,,"aniline, 4-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4343,CCc1ccc(N(CC[N+]2(C)CCCCC2)C2CCCCC2)cc1,"InChI=1S/C22H37N2/c1-3-20-12-14-22(15-13-20)23(21-10-6-4-7-11-21)16-19-24(2)17-8-5-9-18-24/h12-15,21H,3-11,16-19H2,1-2H3/q+1",pKaH1,3.8,25,,E3bg,Approximate,V9,,,"aniline, N-cyclohexyl-p-ethyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4344,C[N+]1(CCN(c2ccc(F)cc2)C2CCCCC2)CCCCC1,"InChI=1S/C20H32FN2/c1-23(15-6-3-7-16-23)17-14-22(19-8-4-2-5-9-19)20-12-10-18(21)11-13-20/h10-13,19H,2-9,14-17H2,1H3/q+1",pKaH1,3.35,25,,E3bg,Approximate,V9,,,"aniline, N-cyclohexyl-p-fluoro-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4345,COc1ccc(N(CC[N+]2(C)CCCCC2)C2CCCCC2)cc1,"InChI=1S/C21H35N2O/c1-23(16-7-4-8-17-23)18-15-22(19-9-5-3-6-10-19)20-11-13-21(24-2)14-12-20/h11-14,19H,3-10,15-18H2,1-2H3/q+1",pKaH1,3.87,25,,E3bg,Approximate,V9,,,"aniline, N-cyclohexyl-p-methoxy-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4346,C[NH+]1CCCCC1CCN(CC1CCCCC1)c1ccccc1,"InChI=1S/C21H34N2/c1-22-16-9-8-12-20(22)15-17-23(21-13-6-3-7-14-21)18-19-10-4-2-5-11-19/h3,6-7,13-14,19-20H,2,4-5,8-12,15-18H2,1H3/p+1",pKaH1,2.2,25,,O,,S37,,,"aniline, N-cyclohexylmethyl-N-[2-(N-methyl)piperidinium)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4347,Cc1ccc(N(CC[N+]2(C)CCCCC2)C2CCCCC2)cc1,"InChI=1S/C21H35N2/c1-19-11-13-21(14-12-19)22(20-9-5-3-6-10-20)15-18-23(2)16-7-4-8-17-23/h11-14,20H,3-10,15-18H2,1-2H3/q+1",pKaH1,3.77,25,,E3bg,Approximate,V9,,,"aniline, N-cyclohexyl-p-methyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4348,C[NH+]1CCCCC1CCN(c1ccccc1)C1CCCCC1,"InChI=1S/C20H32N2/c1-21-16-9-8-10-18(21)15-17-22(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2,4-5,11-12,18,20H,3,6-10,13-17H2,1H3/p+1",pKaH1,3.36,25,,O,,S37,,,"aniline, N-cyclohexyl-N-[2-(N-methyl)piperidium]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4349,Nc1ccc(C2CCCC2)cc1,"InChI=1S/C11H15N/c12-11-7-5-10(6-8-11)9-3-1-2-4-9/h5-9H,1-4,12H2",pKaH1,5.1,not_stated,Insufficient details,O,Uncertain,S25,,,"aniline, 4-cyclopentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4350,Nc1ccccc1C1CC1,"InChI=1S/C9H11N/c10-9-4-2-1-3-8(9)7-5-6-7/h1-4,7H,5-6,10H2",pKaH1,4.3,20,,E3dg,Uncertain,S24,,,"aniline, 2-cyclopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4351,Nc1ccc(C2CC2)cc1,"InChI=1S/C9H11N/c10-9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2,10H2",pKaH1,4.9,20,,E3dg,Approximate,S24,,,"aniline, 4-cyclopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4352,Nc1ccc(N)c(N)c1,"InChI=1S/C6H9N3/c7-4-1-2-5(8)6(9)3-4/h1-3H,7-9H2",pKaH1,5.5,25,Absorption spectrum-pH plot anomalous below pH5,O5,Uncertain,Y3,,,"aniline, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4353,Nc1ccc(Br)cc1Br,"InChI=1S/C6H5Br2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",pKaH1,1.867,25,"C=9x10-5M, I=0.006-0.030",O1,Reliable,R15,,,"aniline, 2,4-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4353,Nc1ccc(Br)cc1Br,"InChI=1S/C6H5Br2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",pKaH1,1.83,25,"C=5x10-4M, 1% ethanol, aq.HCl solutions",O6,Approximate,D7,,,"aniline, 2,4-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aq.HCl -perrin_supp4354,Nc1cc(Br)ccc1Br,"InChI=1S/C6H5Br2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2",pKaH1,1.44,25,"C=5x10-4M, 1% ethanol, aq.HCl solutions",O6,Approximate,D7,,,"aniline, 2,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,aq.HCl -perrin_supp4355,Nc1c(Br)cccc1Br,"InChI=1S/C6H5Br2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2",pKaH1,0.168,25,"C=5x10-5M, I=0.10-1.0",O1,Reliable,R15,,,"aniline, 2,6-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.557,10,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.488,15,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.419,20,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.355,25,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.291,30,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.234,35,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.175,40,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.12,45,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.063,50,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.005,55,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,1.95,60,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4357,Nc1c(Br)cc(Br)cc1[N+](=O)[O-],"InChI=1S/C6H4Br2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-2.98,25,No details,,Uncertain,K32,,,"aniline, 2,4-dibromo-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4358,CCCCOc1ccc(OCCCC)c(N)c1,"InChI=1S/C14H23NO2/c1-3-5-9-16-12-7-8-14(13(15)11-12)17-10-6-4-2/h7-8,11H,3-6,9-10,15H2,1-2H3",pKaH1,3.96,,Insufficient details,O,Uncertain,W14,,,"aniline, 2,5-di-n-butoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4359,CCNc1cc(C(=O)O)c(NCC)cc1C(=O)O,"InChI=1S/C12H16N2O4/c1-3-13-9-5-8(12(17)18)10(14-4-2)6-7(9)11(15)16/h5-6,13-14H,3-4H2,1-2H3,(H,15,16)(H,17,18)",pKaH1,2.15,22,"C=0.002-0.005M, I=0.1(KCl)",E3bg,Uncertain,U2,,,"aniline, 2,5-dicarboxy-N-ethyl-4-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4359,CCNc1cc(C(=O)O)c(NCC)cc1C(=O)O,"InChI=1S/C12H16N2O4/c1-3-13-9-5-8(12(17)18)10(14-4-2)6-7(9)11(15)16/h5-6,13-14H,3-4H2,1-2H3,(H,15,16)(H,17,18)",pKa1,7,22,"C=0.002-0.005M, I=0.1(KCl)",E3bg,Uncertain,U2,,,"aniline, 2,5-dicarboxy-N-ethyl-4-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp4360,O=C(O)c1ccc(C(=O)O)c(NCCO)c1,"InChI=1S/C10H11NO5/c12-4-3-11-8-5-6(9(13)14)1-2-7(8)10(15)16/h1-2,5,11-12H,3-4H2,(H,13,14)(H,15,16)",pKaH1,1.4,20,"I=0.1(KCl), ""mixed"" constants",E3bg,Uncertain,U3,,,"aniline, 2,5-dicarboxy-N-(2-hydroxy)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4360,O=C(O)c1ccc(C(=O)O)c(NCCO)c1,"InChI=1S/C10H11NO5/c12-4-3-11-8-5-6(9(13)14)1-2-7(8)10(15)16/h1-2,5,11-12H,3-4H2,(H,13,14)(H,15,16)",pKa1,3.4,20,"I=0.1(KCl), ""mixed"" constants",E3bg,Uncertain,U3,,,"aniline, 2,5-dicarboxy-N-(2-hydroxy)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp4360,O=C(O)c1ccc(C(=O)O)c(NCCO)c1,"InChI=1S/C10H11NO5/c12-4-3-11-8-5-6(9(13)14)1-2-7(8)10(15)16/h1-2,5,11-12H,3-4H2,(H,13,14)(H,15,16)",pKa2,4.73,20,"I=0.1(KCl), ""mixed"" constants",E3bg,Uncertain,U3,,,"aniline, 2,5-dicarboxy-N-(2-hydroxy)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp4361,Nc1cccc(Cl)c1Cl,"InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2",pKaH1,1.761,25,"C=4x10-4M, I=0.004-0.05",O1,Reliable,R14,,,"aniline, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4361,Nc1cccc(Cl)c1Cl,"InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2",pKaH1,1.71,25,"C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4362,Nc1ccc(Cl)cc1Cl,"InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",pKaH1,2.016,25,"C=4x10-4g, - I=0.003-0.02M",O1,Reliable,R14,,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4362,Nc1ccc(Cl)cc1Cl,"InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",pKaH1,2.02,25,"I=0.02, C=5x10-4M. 1% ethanol",O5,Approximate,D7,,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4362,Nc1ccc(Cl)cc1Cl,"InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",pKaH1,2.03,,Insufficient details,O,Uncertain,W14,,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4363,Nc1cc(Cl)ccc1Cl,"InChI=1S/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2",pKaH1,1.529,25,"C=4x10-4M, I=0.007-0.05",O1,Reliable,R14,,,"aniline, 2,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4364,Nc1c(Cl)cccc1Cl,"InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2",pKaH1,0.422,25,"C=10-4M, I=0.17-0.59",O1,Reliable,R14,,,"aniline, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4365,Nc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2",pKaH1,2.968,25,"C=5x10-4M, I=0.0002-0.003",O1,Reliable,R14,,,"aniline, 3,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4365,Nc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2",pKaH1,3,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 3,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.579,10,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.509,15,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.44,20,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.371,25,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.309,30,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.247,35,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.19,40,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.134,45,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.077,50,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.017,55,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,1.961,60,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.383,25,"C=10-4M, I=0.001-0.008",O1,Reliable,R14,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.42,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4367,CSc1cc(Cl)c(N)cc1Cl,"InChI=1S/C7H7Cl2NS/c1-11-7-3-4(8)6(10)2-5(7)9/h2-3H,10H2,1H3",pKaH1,1.7,30,In aq. HCl solutions,O5,Approximate,S26,,,"aniline, 2,5-dichloro-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4368,CSc1cc(Cl)c(N)c(Cl)c1,"InChI=1S/C7H7Cl2NS/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3",pKaH1,0.35,30,In aq. HCl solutions,O5,Approximate,S26,,,"aniline, 2,6-dichloro-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4369,CSc1c(Cl)cc(N)cc1Cl,"InChI=1S/C7H7Cl2NS/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3",pKaH1,1.67,30,In aq. HCl solutions,O5,Approximate,S26,,,"aniline, 3,5-dichloro-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-2.99,15,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.01,25,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.04,35,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.07,45,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.1,55,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.28,25,"Ho scale, in aq. H2SO4, integrating area under absorption curve",O6,Uncertain,R34,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.33,24,"In aq. HCl solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2,HCl -perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.24,24,"In aq. HBr solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),HBr -perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.28,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),H2SO4 -perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.3,24,"In aq. HNO3 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),HNO3 -perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.02,24,"In aq. H3PO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),H3PO4 -perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.07,40,No details,O6,Uncertain,V15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.14,60,No details,O6,Uncertain,V15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2",pKaH1,-1.78,25,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,Room temp.,H2SO4 -perrin_supp4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2",pKaH1,-1.7,15,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2",pKaH1,-1.74,25,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2",pKaH1,-1.79,35,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2",pKaH1,-1.83,45,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2",pKaH1,-1.87,55,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2",pKaH1,-1.79,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,HClO4 -perrin_supp4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2",pKaH1,-1.9,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),H2SO4 -perrin_supp4372,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2",pKaH1,-3.27,25,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,Room temp.,H2SO4 -perrin_supp4372,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2",pKaH1,-3.2,25,Ho scale,O6,Uncertain,S7,,,"aniline, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4372,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2",pKaH1,-3.2,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,HClO4 -perrin_supp4372,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2",pKaH1,-2.55,24,"In aq. HNO3 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),HNO3 -perrin_supp4373,CCOc1ccc(OCC)c(N)c1,"InChI=1S/C10H15NO2/c1-3-12-8-5-6-10(13-4-2)9(11)7-8/h5-7H,3-4,11H2,1-2H3",pKaH1,3.94,,Insufficient details,O,Uncertain,W14,,,"aniline, 2,5-diethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4374,CCN(CC)c1ccccc1,"InChI=1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3",pKaH1,6.57,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4374,CCN(CC)c1ccccc1,"InChI=1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3",pKaH1,6.52,25,I=0.004,O,Uncertain,F12,,,"aniline, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4375,CCN(CC)c1ccc(N)cc1,"InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3",pKaH1,7.96,,Insufficient details,O,Uncertain,W14,,,"aniline, 4-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4376,CCN(CC)c1ccc(N)c(C)c1,"InChI=1S/C11H18N2/c1-4-13(5-2)10-6-7-11(12)9(3)8-10/h6-8H,4-5,12H2,1-3H3",pKaH1,8.15,,Insufficient details,O,Uncertain,W14,,,"aniline, 4-diethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4377,CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C10H13N3O4/c1-3-11(4-2)9-6-5-8(12(14)15)7-10(9)13(16)17/h5-7H,3-4H2,1-2H3",pKaH1,0.21,26,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"aniline, N,N-diethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,26+2,H2SO4 -perrin_supp4378,CCN(CC)c1ccccc1C,"InChI=1S/C11H17N/c1-4-12(5-2)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3",pKaH1,7.2,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,N-diethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4379,CCN(CC)c1cccc(C)c1,"InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",pKaH1,6.7,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,N-diethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4380,CCN(CC)c1ccc(C)cc1,"InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3",pKaH1,7.03,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,N-diethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4381,CCN(CC)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C10H14N2O2/c1-3-11(4-2)9-5-7-10(8-6-9)12(13)14/h5-8H,3-4H2,1-2H3",pKaH1,1.75,25,,O6,Approximate,E1,,,"aniline, N,N-diethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4382,CCN(CC)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C10H12N4O6/c1-3-11(4-2)10-8(13(17)18)5-7(12(15)16)6-9(10)14(19)20/h5-6H,3-4H2,1-2H3",pKaH1,-5.71,26,"Special scale for tertiary amines, in aq. H2SO4 solutions",O6,Uncertain,A51,,,"aniline, N.N-diethyl-2,4,6-trinitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,26+2,H2SO4 -perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.569,10,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.498,15,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.428,20,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.368,25,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.304,30,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.245,35,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.19,40,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.133,45,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.081,50,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.026,55,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,1.978,60,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4384,CSc1c(I)cc(N)cc1I,"InChI=1S/C7H7I2NS/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3",pKaH1,1.15,30,In aq. HCl solutions,O5,Approximate,S26,,,"aniline, 3,5-diiodo-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4385,CC(C)N(c1ccccc1)C(C)C,"InChI=1S/C12H19N/c1-10(2)13(11(3)4)12-8-6-5-7-9-12/h5-11H,1-4H3",pKaH1,8.14,25,Extrapolated from EtOH/H2O solutions,E3bg,Approximate,R11,,,"aniline, N,N-diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,EtOH/H2O -perrin_supp4386,COc1ccc(OC)c(N)c1,"InChI=1S/C8H11NO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,9H2,1-2H3",pKaH1,3.93,,Insufficient details,O,Uncertain,W14,,,"aniline, 2,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4387,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,4.224,5,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4387,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,4.128,10,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4387,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,4.036,15,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4387,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,3.947,20,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4387,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,3.86,25,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4387,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,3.78,30,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4387,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,3.702,35,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4387,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,3.629,40,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4387,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,3.563,45,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4387,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,3.498,50,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4388,CN(C)c1ccccc1,"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,5.07,25,,O,Uncertain,F12,,,"aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4388,CN(C)c1ccccc1,"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,4.22,,,,,K45,,,"aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4389,CNc1ccccc1C,"InChI=1S/C8H11N/c1-7-5-3-4-6-8(7)9-2/h3-6,9H,1-2H3",pKaH1,4.6,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4389,CNc1ccccc1C,"InChI=1S/C8H11N/c1-7-5-3-4-6-8(7)9-2/h3-6,9H,1-2H3",pKaH1,5.08,,I=0.004,,,K45,,,"aniline, N,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4390,CNc1cccc(C)c1,"InChI=1S/C8H11N/c1-7-4-3-5-8(6-7)9-2/h3-6,9H,1-2H3",pKaH1,4.85,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4391,CNc1ccc(C)cc1,"InChI=1S/C8H11N/c1-7-3-5-8(9-2)6-4-7/h3-6,9H,1-2H3",pKaH1,5.25,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4391,CNc1ccc(C)cc1,"InChI=1S/C8H11N/c1-7-3-5-8(9-2)6-4-7/h3-6,9H,1-2H3",pKaH1,4.71,,I=0.004,,,K45,,,"aniline, N,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4392,Cc1ccc(N)c(C)c1,"InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3",pKaH1,4.85,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4392,Cc1ccc(N)c(C)c1,"InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3",pKaH1,4.6,,"I=0.02, C=5x10-4M, 1% ethanol",,,K45,,,"aniline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4393,Cc1cccc(C)c1N,"InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3",pKaH1,3.937,20,"I=0.1(acetate buffers), C=8x10-4M pK of 4-d-2,6-dimethylaniline relative to, 2,6-dimethylaniline pk=3.9436",O5,Approximate,B45,,,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4393,Cc1cccc(C)c1N,"InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3",pKaH1,3.95,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4393,Cc1cccc(C)c1N,"InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3",pKaH1,3.55,,"I=0.02, C=5x10-4M, 1% ethanol",,,K45,,,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,5.161,5,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,5.058,10,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.955,15,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.86,20,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.765,25,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.677,30,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.59,35,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.507,40,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.43,45,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.358,50,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.75,,Insufficient details,O,Uncertain,W14,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4395,CN(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H9N3O4/c1-9(2)7-4-3-6(10(12)13)5-8(7)11(14)15/h3-5H,1-2H3",pKaH1,-1,24,In aq. H2SO4 solution Ho scale,O6,Uncertain,V15,,,"aniline, N,N-dimethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,H2SO4 -perrin_supp4396,CN(C)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H10N2O2/c1-9(2)7-3-5-8(6-4-7)10(11)12/h3-6H,1-2H3",pKaH1,0.65,25,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Approximate,E1,,,"aniline, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4396,CN(C)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H10N2O2/c1-9(2)7-3-5-8(6-4-7)10(11)12/h3-6H,1-2H3",pKaH1,0.66,26,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"aniline, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,26+2,H2SO4 -perrin_supp4397,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3",pKaH1,-6.55,26,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,26+2,H2SO4 -perrin_supp4397,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3",pKaH1,-6.26,20,Ho scale corrected for effect of medium on spectra,O6,Uncertain,G28,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4397,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3",pKaH1,-4.98,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,Y8,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4397,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3",pKaH1,-4.75,0,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4397,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3",pKaH1,-4.71,15,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4397,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3",pKaH1,-4.54,45,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.52,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.56,33,In aq. H2SO4 solutions,O6,Uncertain,H12,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.53,25,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,Room temp.,H2SO4 -perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.33,25,In aq. HClO4 solutions,O6,Uncertain,S16,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 -perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.27,15,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.27,25,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.28,35,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.28,45,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.29,55,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.41,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.45,24,In aq. H2SO4 solutions Ho scale,O6,Uncertain,V15,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,H2SO4 -perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.58,24,"In aq. HCl solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),HCl -perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.39,24,"In aq. HBr solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),HBr -perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.26,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),HClO4 -perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.96,24,"In aq. H3PO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),H3PO4 -perrin_supp4399,Nc1cc([N+](=O)[O-])ccc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-3-4(8(10)11)1-2-6(5)9(12)13/h1-3H,7H2",pKaH1,-2.49,25,,O6,Uncertain,H20,,,"aniline, 2,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2",pKaH1,-5.54,25,"New Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,Room temp.,H2SO4 -perrin_supp4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2",pKaH1,-5.41,15,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2",pKaH1,-5.37,25,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2",pKaH1,-5.34,35,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2",pKaH1,-5.3,45,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2",pKaH1,-5.26,55,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2",pKaH1,-5.6,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2",pKaH1,-5.64,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,H2SO4 -perrin_supp4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2",pKaH1,-5.25,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),HClO4 -perrin_supp4401,Nc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H,7H2",pKaH1,-1.2,not stated,In aq. Hcl solutions,O6,Uncertain,I2,,,"aniline, 3,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,Hcl -perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.335,10,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.298,15,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.263,20,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.229,25,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.199,30,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.167,35,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.137,40,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.106,45,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.077,50,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.05,55,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.023,60,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.23,not stated,"In aq. HCl solutions, containing 3% ethanol",O6,Uncertain,I1,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.17,not,In aq. HClO4 solutions,O6,Uncertain,I1,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 -perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.23,25,"C=5x10-4M, 1% ethanol, in aq. Hcl solutions",O6,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,Hcl -perrin_supp4403,CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C9H11N3O4/c1-2-5-10-8-4-3-7(11(13)14)6-9(8)12(15)16/h3-4,6,10H,2,5H2,1H3",pKaH1,-4.37,20,In aq. H2SO4 solutions Ho scale,O6,Uncertain,G8,,,"aniline, 2,4-dinitro-N-propyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4404,c1ccc(N(c2ccccc2)c2ccccc2)cc1,InChI=1S/C18H15N/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,pKaH1,-5,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",,Uncertain,A52,,,"aniline, N,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4405,CCOc1ccc(N)cc1,"InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3",pKaH1,5.24,25,,E,Uncertain,L28,,,"aniline, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4406,CCOC(=O)c1ccccc1N,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3",pKaH1,2.39,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 2-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4407,CCOC(=O)c1ccc(N)cc1,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",pKaH1,2.52,25,"I=0.02M, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4408,CCOC(=O)COc1ccc(N)cc1,"InChI=1S/C10H13NO3/c1-2-13-10(12)7-14-9-5-3-8(11)4-6-9/h3-6H,2,7,11H2,1H3",pKaH1,5.09,25,Insufficient details,E,Uncertain,L28,,,"aniline, 4-ethoxycarbonylmethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4409,CCOC(=O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C10H11N3O6/c1-2-19-10(14)6-11-8-4-3-7(12(15)16)5-9(8)13(17)18/h3-5,11H,2,6H2,1H3",pKaH1,-6.13,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-ethoxycarbonylmethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4410,CCOC(=O)CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C10H10N4O8/c1-2-22-9(15)5-11-10-7(13(18)19)3-6(12(16)17)4-8(10)14(20)21/h3-4,11H,2,5H2,1H3",pKaH1,-9.37,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-ethoxycarbonylmethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4411,CCOC(=O)c1cc(N)ccc1[N+](=O)[O-],"InChI=1S/C9H10N2O4/c1-2-15-9(12)7-5-6(10)3-4-8(7)11(13)14/h3-5H,2,10H2,1H3",pKaH1,-0.11,not_stated,In aq. HCl solutions,O6,Uncertain,I2,,,"aniline, 3-ethoxycarbonyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4412,CCOC(=O)c1cc(N)cc([N+](=O)[O-])c1,"InChI=1S/C9H10N2O4/c1-2-15-9(12)6-3-7(10)5-8(4-6)11(13)14/h3-5H,2,10H2,1H3",pKaH1,0.98,not_stated,"In aq. HCl solutions, containing 3% ethanol",O6,Uncertain,I1,,,"aniline, 3-ethoxycarbonyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4413,CCNc1ccccc1,"InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3",pKaH1,5.12,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4414,CCc1ccccc1N,"InChI=1S/C8H11N/c1-2-7-5-3-4-6-8(7)9/h3-6H,2,9H2,1H3",pKaH1,4.3,25,"I=0.02, C=5x10-40, 1% ethanol",O5,Approximate,D7,,,"aniline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4415,CCc1ccc(N)cc1,"InChI=1S/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3",pKaH1,5,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4416,CCC(CC)CN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C20H35N2/c1-4-19(5-2)18-21(20-12-8-6-9-13-20)14-17-22(3)15-10-7-11-16-22/h6,8-9,12-13,19H,4-5,7,10-11,14-18H2,1-3H3/q+1",pKaH1,3.79,25,,E3bg,Approximate,V9,,,"aniline, N-(2-ethyl)butyl-N-[(N-methyl)piperidinium]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4417,CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H9N3O4/c1-2-9-7-4-3-6(10(12)13)5-8(7)11(14)15/h3-5,9H,2H2,1H3",pKaH1,-4.46,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-ethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4418,CCN(CCO)c1ccccc1,"InChI=1S/C10H15NO/c1-2-11(8-9-12)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3",pKaH1,5.77,25,,E3ag,Uncertain,D17,,,"aniline, N-ethyl-N-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4419,CCNc1cc(O)ccc1[N+](=O)[O-],"InChI=1S/C8H10N2O3/c1-2-9-7-5-6(11)3-4-8(7)10(12)13/h3-5,9,11H,2H2,1H3",pKaH1,-0.61,25,,O6,Approximate,E1,,,"aniline, N-ethyl-5-hydroxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4420,CCNc1ccccc1C,"InChI=1S/C9H13N/c1-3-10-9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3",pKaH1,4.96,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4421,CCNc1cccc(C)c1,"InChI=1S/C9H13N/c1-3-10-9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3",pKaH1,5.25,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4422,CCNc1ccc(C)cc1,"InChI=1S/C9H13N/c1-3-10-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3",pKaH1,5.57,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N-ethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4423,CCN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C16H27N2/c1-3-17(16-10-6-4-7-11-16)12-15-18(2)13-8-5-9-14-18/h4,6-7,10-11H,3,5,8-9,12-15H2,1-2H3/q+1",pKaH1,2.77,25,,E3bg,Approximate,V9,,,"aniline, N-ethyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4424,CCNc1ccccc1[N+](=O)[O-],"InChI=1S/C8H10N2O2/c1-2-9-7-5-3-4-6-8(7)10(11)12/h3-6,9H,2H2,1H3",pKaH1,-0.21,25,,O6,Approximate,E1,,,"aniline, N-ethyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4425,CCNc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H10N2O2/c1-2-9-7-3-5-8(6-4-7)10(11)12/h3-6,9H,2H2,1H3",pKaH1,0.94,25,,O6,Approximate,E1,,,"aniline, N-ethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4426,CCCN(CC)c1ccccc1,"InChI=1S/C11H17N/c1-3-10-12(4-2)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3",pKaH1,6.4,25,,O,Uncertain,F12,,,"aniline, N-ethyl-N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4427,CCS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C8H11NO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3",pKaH1,1.38,30,,,,S27,,,"aniline, 4-ethylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4428,CCSc1ccc(N)cc1,"InChI=1S/C8H11NS/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3",pKaH1,4,30,,,,S27,,,"aniline, 4-ethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4429,CCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-2-9-8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4,9H,2H2,1H3",pKaH1,-5.64,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-ethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4430,Nc1ccccc1F,"InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,3.17,25,I=0.02. C=5x10-4M 1% ethanol,O5,Approximate,D7,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,1% ethanol -perrin_supp4431,Nc1cccc(F)c1,"InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.57,25,"I=0.02 I=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4432,Nc1ccc(F)cc1,"InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.61,25,"I=0.02, C=5x10-4M 1% ethanol",O5,Approximate,D7,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4433,Nc1cc([N+](=O)[O-])ccc1F,"InChI=1S/C6H5FN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2",pKaH1,1.09,25,Ho scale,O6,Approximate,L7,,,"aniline, 2-fluoro-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4434,Nc1ccc(F)cc1[N+](=O)[O-],"InChI=1S/C6H5FN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.44,25,In aq. HClO4 solutions,O6,Uncertain,S16,,,"aniline, 4-fluoro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 -perrin_supp4434,Nc1ccc(F)cc1[N+](=O)[O-],"InChI=1S/C6H5FN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.34,25,In aq. HCl solutions,O6,Uncertain,S16,,,"aniline, 4-fluoro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4435,Nc1ccc(F)c([N+](=O)[O-])c1,"InChI=1S/C6H5FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2",pKaH1,2.44,25,"I=0.02, C=5x10-4g. 1% ethanol",O5,Approximate,D7,,,"aniline, 4-fluoro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4435,Nc1ccc(F)c([N+](=O)[O-])c1,"InChI=1S/C6H5FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2",pKaH1,2.36,,"I=0.02, C=5x10-4g. 1% ethanol",O5,Approximate,L7,,,"aniline, 4-fluoro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4436,Nc1ccccc1C=O,"InChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-5H,8H2",pKaH1,1.36,20,,O6,Approximate,A25,,,"aniline, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4437,N=C(N)Nc1ccc(N)cc1,"InChI=1S/C7H10N4/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H,8H2,(H4,9,10,11)",pKaH1,11.6,,,,,K24,,,"aniline, 4-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4438,CCCCCCCN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C21H37N2/c1-3-4-5-6-11-16-22(21-14-9-7-10-15-21)17-20-23(2)18-12-8-13-19-23/h7,9-10,14-15H,3-6,8,11-13,16-20H2,1-2H3/q+1",pKaH1,3.21,25,,E3bg,Approximate,V9,,,"aniline, N-heptyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4439,CCCCCCN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C20H35N2/c1-3-4-5-10-15-21(20-13-8-6-9-14-20)16-19-22(2)17-11-7-12-18-22/h6,8-9,13-14H,3-5,7,10-12,15-19H2,1-2H3/q+1",pKaH1,3.13,25,,E3bg,Approximate,V9,,,"aniline, N-n-hexyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4440,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,4.66,25,"I=0.02, C=5x10-4g, 1% ethanol",O5,Approximate,D7,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4441,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKaH1,4.31,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4442,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKaH1,5.48,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4443,N=C(NO)c1ccccc1N,"InChI=1S/C7H9N3O/c8-6-4-2-1-3-5(6)7(9)10-11/h1-4,11H,8H2,(H2,9,10)",pKaH1,4.5,20,C=0.1M,E3bg,Approximate,G18,,,"aniline, 2-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4443,N=C(NO)c1ccccc1N,"InChI=1S/C7H9N3O/c8-6-4-2-1-3-5(6)7(9)10-11/h1-4,11H,8H2,(H2,9,10)",pKaH2,2.2,20,C=0.1M,E3bg,Approximate,G18,,,"aniline, 2-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4444,N=C(CCNc1ccccc1)NO,"InChI=1S/C9H13N3O/c10-9(12-13)6-7-11-8-4-2-1-3-5-8/h1-5,11,13H,6-7H2,(H2,10,12)",pKaH1,5.35,20,C=0.1M,E3bg,Approximate,G18,,,"aniline, N-[2-(N-hydroxy)amidinoethyl]-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4444,N=C(CCNc1ccccc1)NO,"InChI=1S/C9H13N3O/c10-9(12-13)6-7-11-8-4-2-1-3-5-8/h1-5,11,13H,6-7H2,(H2,10,12)",pKaH2,2.45,20,C=0.1M,E3bg,Approximate,G18,,,"aniline, N-[2-(N-hydroxy)amidinoethyl]-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4445,OCCNc1ccccc1,"InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2",pKaH1,4.22,25,,E3ag,Approximate,D17,,,"aniline, N-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4445,OCCNc1ccccc1,"InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2",pKaH1,4.06,,,O1,Uncertain,M17,,,"aniline, N-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4446,Nc1ccccc1CCO,"InChI=1S/C8H11NO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6,9H2",pKaH1,4.29,,Insufficient details,O,Uncertain,W14,,,"aniline, 2-(2-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4447,Nc1ccc(CCO)cc1,"InChI=1S/C8H11NO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6,9H2",pKaH1,4.89,,Insufficient details,O,Uncertain,W14,,,"aniline, 4-(2-hydroxy)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4448,Cc1ccccc1NCCO,"InChI=1S/C9H13NO/c1-8-4-2-3-5-9(8)10-6-7-11/h2-5,10-11H,6-7H2,1H3",pKaH1,4.18,,,O1,Uncertain,M17,,,"aniline, N-(2-hydroxy)ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4449,CC(C)NCC(O)c1ccccc1N,"InChI=1S/C11H18N2O/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7,12H2,1-2H3",pKaH1,9.52,25,,E3bg,Approximate,V10,,,"aniline, 2-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4449,CC(C)NCC(O)c1ccccc1N,"InChI=1S/C11H18N2O/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7,12H2,1-2H3",pKaH2,3.11,25,,E3bg,Approximate,V10,,,"aniline, 2-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4451,CC(C)NCC(O)c1ccc(N)cc1,"InChI=1S/C11H18N2O/c1-8(2)13-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,7,12H2,1-2H3",pKaH1,9.74,25,,E3bg,Approximate,V14,,,"aniline, 4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4451,CC(C)NCC(O)c1ccc(N)cc1,"InChI=1S/C11H18N2O/c1-8(2)13-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,7,12H2,1-2H3",pKaH2,4.03,25,,E3bg,Approximate,V14,,,"aniline, 4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4452,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,"InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3",pKaH1,8.35,25,,E3bg,Approximate,V14,,,"aniline, 4-(1-hydroxy-2-isopropylamino)ethyl-N-methylsulphonyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4452,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,"InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3",pKa1,9.98,25,,E3bg,Approximate,V14,,,"aniline, 4-(1-hydroxy-2-isopropylamino)ethyl-N-methylsulphonyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp4452,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,"InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3",pKaH1,8.37,25,,O5,Approximate,V14,,,"aniline, 4-(1-hydroxy-2-isopropylamino)ethyl-N-methylsulphonyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp4453,CC(C)Nc1cc(O)ccc1[N+](=O)[O-],"InChI=1S/C9H12N2O3/c1-6(2)10-8-5-7(12)3-4-9(8)11(13)14/h3-6,10,12H,1-2H3",pKaH1,-0.24,25,,O6,Approximate,E1,,,"aniline, 5-hydroxy-N-isopropyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4454,CNc1cc(O)ccc1[N+](=O)[O-],"InChI=1S/C7H8N2O3/c1-8-6-4-5(10)2-3-7(6)9(11)12/h2-4,8,10H,1H3",pKaH1,-0.94,25,,O6,Uncertain,E1,,,"aniline, 5-hydroxy-N-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4455,Nc1ccc(O)cc1[N+](=O)[O-],"InChI=1S/C6H6N2O3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H,7H2",pKaH1,1.2,25,"I=0.5(NaCl), C=10-4M, concentration constants, 1% ethanol",O5,Approximate,H23,,,"aniline, 4-hydroxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4455,Nc1ccc(O)cc1[N+](=O)[O-],"InChI=1S/C6H6N2O3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H,7H2",pKa1,9.04,25,"I=0.5(NaCl), C=10-4M, concentration constants, 1% ethanol",O5,Approximate,H23,,,"aniline, 4-hydroxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,1% ethanol -perrin_supp4456,Nc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2",pKaH1,3.6,25,"I=0.5(NaCl), C=10-4(M), concentration constants, 1% ethanol",O5,Approximate,H23,,,"aniline, 4-hydroxy-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4456,Nc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2",pKa1,7.59,25,"I=0.5(NaCl), C=10-4(M), concentration constants, 1% ethanol",O5,Approximate,H23,,,"aniline, 4-hydroxy-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,1% ethanol -perrin_supp4457,Nc1cc(O)ccc1[N+](=O)[O-],"InChI=1S/C6H6N2O3/c7-5-3-4(9)1-2-6(5)8(10)11/h1-3,9H,7H2",pKaH1,-0.55,25,,O6,Approximate,E1,,,"aniline, 5-hydroxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.771,10,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.69,15,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.611,20,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.537,25,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.468,30,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.404,35,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.34,40,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.277,45,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.219,50,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.162,55,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.103,60,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl -perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.61,25,"I=0.02, C=5x10-4M 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.905,5,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.828,10,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.744,15,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.665,20,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.583,25,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.509,30,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.433,35,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.359,40,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.296,45,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.235,50,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.52,25,"I=0.02, C=5x10-4M 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.151,5,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.068,10,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.983,15,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.897,20,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.812,25,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.735,30,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.659,35,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.583,40,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.506,45,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.435,50,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.77,25,"I=0.02, C=5x10-4M 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4461,CSc1ccc(N)c(I)c1,"InChI=1S/C7H8INS/c1-10-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3",pKaH1,2.45,30,,O5,Approximate,S26,,,"aniline, 2-iodo-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4462,CSc1ccc(N)cc1I,"InChI=1S/C7H8INS/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3",pKaH1,3.44,30,Citrate buffers,O5,Approximate,S26,,,"aniline, 3-iodo-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4463,Nc1cc(I)cc([N+](=O)[O-])c1,"InChI=1S/C6H5IN2O2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H,8H2",pKaH1,1.44,not_stated,aq. HCl solutions containing 3% ethanol,O6,Uncertain,I1,,,"aniline, 5-iodo-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4464,CC(C)CN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C18H31N2/c1-17(2)16-19(18-10-6-4-7-11-18)12-15-20(3)13-8-5-9-14-20/h4,6-7,10-11,17H,5,8-9,12-16H2,1-3H3/q+1",pKaH1,3.02,25,,E3bg,Approximate,V9,,,"aniline, N-isobutyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4465,CC(C)CCN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C19H33N2/c1-18(2)12-13-20(19-10-6-4-7-11-19)14-17-21(3)15-8-5-9-16-21/h4,6-7,10-11,18H,5,8-9,12-17H2,1-3H3/q+1",pKaH1,3.06,25,,E3bg,Approximate,V9,,,"aniline, N-isopentyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4466,CC(C)Nc1ccccc1,"InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3",pKaH1,5.3,25,,O,Uncertain,F12,,,"aniline, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4467,CC(C)c1ccc(N)cc1,"InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3",pKaH1,4.85,20,,E3dg,Approximate,S24,,,"aniline, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4468,CC(C)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C9H11N3O4/c1-6(2)10-8-4-3-7(11(13)14)5-9(8)12(15)16/h3-6,10H,1-2H3",pKaH1,-5.18,20,In aq. H2SO4 solutions Ho scale,O6,Uncertain,G8,,,"aniline, N-isopropyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4469,CC(C)N(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C17H29N2/c1-16(2)18(17-10-6-4-7-11-17)12-15-19(3)13-8-5-9-14-19/h4,6-7,10-11,16H,5,8-9,12-15H2,1-3H3/q+1",pKaH1,3.26,25,,E3bg,Approximate,V9,,,"aniline, N-isopropyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4470,CC(C)Nc1ccccc1[N+](=O)[O-],"InChI=1S/C9H12N2O2/c1-7(2)10-8-5-3-4-6-9(8)11(12)13/h3-7,10H,1-2H3",pKaH1,0.09,25,,O6,Approximate,E1,,,"aniline, N-isopropyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4471,CC(C)Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C9H12N2O2/c1-7(2)10-8-3-5-9(6-4-8)11(12)13/h3-7,10H,1-2H3",pKaH1,1.32,25,,O6,Approximate,E1,,,"aniline, N-isopropyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4472,CC(C)S(=O)(=O)c1ccc(N)cc1,"InChI=1S/C9H13NO2S/c1-7(2)13(11,12)9-5-3-8(10)4-6-9/h3-7H,10H2,1-2H3",pKaH1,1.4,30,,,,S27,,,"aniline, 4-isopropylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4473,CC(C)Sc1ccc(N)cc1,"InChI=1S/C9H13NS/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7H,10H2,1-2H3",pKaH1,3.89,30,,,,S27,,,"aniline, 4-isopropylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4474,Nc1ccccc1S,"InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,2.91,20,"C=0.005M, as hydrochloride, titrated under N2",E3bg,Uncertain,B20,,,"aniline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4474,Nc1ccccc1S,"InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,6.22,20,"C=0.005M, as hydrochloride, titrated under N2",E3bg,Uncertain,B20,,,"aniline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp4475,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.818,10,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,, Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4475,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.721,15,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,, Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4475,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.623,20,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,, Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4475,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.527,25,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,, Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4475,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.437,30,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,, Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4475,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.354,35,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,, Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4475,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.27,40,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,, Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4475,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.189,45,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,, Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4475,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.111,50,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,, Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4475,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.48,25,"I=0.02, C=5x10M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results, Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.567,5,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.468,10,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.378,15,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.289,20,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.204,25,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.117,30,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.034,35,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,3.954,40,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,3.871,45,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,3.796,50,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.23,25,"I=0.02, C=5x10M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.796,5,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.691,10,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.577,15,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.464,20,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.357,25,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.258,30,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.162,35,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.068,40,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,4.978,45,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,4.889,50,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.36,25,"I=0.02, C=5x10M, 1% ethanol",O5,Approximate,D7,," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4478,COC(=O)c1ccccc1N,"InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3",pKaH1,2.32,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4479,COC(=O)c1cccc(N)c1,"InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3",pKaH1,3.57,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4480,COC(=O)c1ccc(N)cc1,"InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3",pKaH1,2.49,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4481,COC(=O)c1ccc(N)cc1C,"InChI=1S/C9H11NO2/c1-6-5-7(10)3-4-8(6)9(11)12-2/h3-5H,10H2,1-2H3",pKaH1,2.73,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 4-methoxycarbonyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4482,COC(=O)c1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C8H8N2O4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,9H2,1H3",pKaH1,-2.61,25,In aq. HClO4 solutions,O6,Uncertain,S16,,,"aniline, 4-methoxycarbonyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 -perrin_supp4482,COC(=O)c1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C8H8N2O4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,9H2,1H3",pKaH1,-2.57,25,In aq. HCl solutions,O6,Uncertain,S16,,,"aniline, 4-methoxycarbonyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4483,COc1ccc([N+](=O)[O-])cc1N,"InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3",pKaH1,2.49,25,,O5,Approximate,L7,,,"aniline, 2-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4484,COc1cc(N)cc([N+](=O)[O-])c1,"InChI=1S/C7H8N2O3/c1-12-7-3-5(8)2-6(4-7)9(10)11/h2-4H,8H2,1H3",pKaH1,2.13,not_stated,Solutions contained 3% ethanol,O5,Uncertain,I1,,,"aniline, 3-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,3% ethanol -perrin_supp4485,COc1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3",pKaH1,0.77,25,In aq. HClO4 solutions,O5,Approximate,S16,,,"aniline, 4-methoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 -perrin_supp4485,COc1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3",pKaH1,0.73,25,In aq. HCl solutions,O5,Approximate,S16,,,"aniline, 4-methoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4486,COc1ccc(N)cc1[N+](=O)[O-],"InChI=1S/C7H8N2O3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,8H2,1H3",pKaH1,3.36,25,,O5,Approximate,L7,,,"aniline, 4-methoxy-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4487,COc1ccc([N+](=O)[O-])c(N)c1,"InChI=1S/C7H8N2O3/c1-12-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3",pKaH1,-0.72,25,,O6,Uncertain,H20,,,"aniline, 5-methoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4490,COc1ccc(Sc2ccc(N)cc2)cc1,"InChI=1S/C13H13NOS/c1-15-11-4-8-13(9-5-11)16-12-6-2-10(14)3-7-12/h2-9H,14H2,1H3",pKaH1,3.94,25,,,,L29,,,"aniline, 4-(p-methoxylphenylthio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4491,CNc1ccccc1,"InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3",pKaH1,4.68,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4491,CNc1ccccc1,"InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3",pKaH1,4.23,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,25 (assumed), -perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.733,10,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.635,15,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.541,20,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.447,25,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.36,30,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.274,35,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.187,40,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.106,45,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.028,50,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.4,25,I=0.004,E3bg,Approximate,A56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.46,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.04,,"I=0.02, C=5x10-4M, 1% ethanol",,,K45,Thermodynamic quantities are derived from the results,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.998,10,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.902,15,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.804,20,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.712,25,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.623,30,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.53,35,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.447,40,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.364,45,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.284,50,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.66,25,I=0.004,E3bg,Approximate,A56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.72,25,I=0.02. C=5x10-4M. 1% ethanol,O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol -perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.399,10,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.29,15,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.187,20,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.084,25,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,4.987,30,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,4.895,35,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,4.803,40,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,4.715,45,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,4.631,50,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.159,20,"I=0.1 (acetate buffer), C=8x10-4M. pK of 2,6-d5-4-methylaniline relative to 4-methylaniline pK=5.172",O5,Approximate,B45,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.02,25,I=0.004,E3bg,Approximate,A56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.08,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,4.74,,"I=0.02, C=5x10-4M, 1% ethanol",,,K45,Thermodynamic quantities are derived from the results,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4495,CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C7H7N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h2-4,8H,1H3",pKaH1,-4.8,33,In aq. H2SO4 solutions,O6,Uncertain,H12,,,"aniline, N-methyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4495,CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C7H7N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h2-4,8H,1H3",pKaH1,-4.74,33,"pK of N-[2H3]Methyl-2,4-dinitroaniline (delta pK = 0.056)",O6,Uncertain,H12,,,"aniline, N-methyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4495,CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C7H7N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h2-4,8H,1H3",pKaH1,-4.89,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-methyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4496,CN(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C13H9N5O8/c1-14(10-4-2-8(15(19)20)6-12(10)17(23)24)11-5-3-9(16(21)22)7-13(11)18(25)26/h2-7H,1H3",pKaH1,-10.56,26,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"aniline, N-methyl-2,4-dinitro-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,26+2,H2SO4 -perrin_supp4497,CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C13H11N3O4/c1-14(10-5-3-2-4-6-10)12-8-7-11(15(17)18)9-13(12)16(19)20/h2-9H,1H3",pKaH1,-6.19,26,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"aniline, N-methyl-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,26+2,H2SO4 -perrin_supp4497,CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C13H11N3O4/c1-14(10-5-3-2-4-6-10)12-8-7-11(15(17)18)9-13(12)16(19)20/h2-9H,1H3",pKaH1,-6.31,20,"Ho scale, corrected for effect of medium on spectra",O6,Uncertain,G28,,,"aniline, N-methyl-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4498,CN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C15H25N2/c1-16(15-9-5-3-6-10-15)11-14-17(2)12-7-4-8-13-17/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3/q+1",pKaH1,2.61,25,,E3bg,Approximate,V9,,,"aniline, N-methyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4499,CNc1ccccc1SC,"InChI=1S/C8H11NS/c1-9-7-5-3-4-6-8(7)10-2/h3-6,9H,1-2H3",pKaH1,3.71,23,"In 1% ethanol, 0.05M citrate buffers",O5,Uncertain,S19,,,"aniline, N-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4500,C[NH+]1CCCCC1CCN(c1ccccc1)c1ccccc1,"InChI=1S/C20H26N2/c1-21-16-9-8-10-18(21)15-17-22(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-7,11-14,18H,8-10,15-17H2,1H3/p+1",pKaH1,-1.5,25,,O,,S37,,,"aniline, N-[2-(N-methyl)piperidinium]ethyl-N-phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4501,CNc1ccccc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-8-6-4-2-3-5-7(6)9(10)11/h2-5,8H,1H3",pKaH1,-0.62,25,,O6,Approximate,E1,,,"aniline, N-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4502,CNc1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H8N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5,8H,1H3",pKaH1,0.55,25,,O6,Approximate,E1,,,"aniline, N-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4503,Cc1cc([N+](=O)[O-])ccc1N,"InChI=1S/C7H8N2O2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,8H2,1H3",pKaH1,0.92,25,"C=5x10-4M, 1% ethanol, aq. HCl solutions",O6,Approximate,D7,,,"aniline, 2-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4503,Cc1cc([N+](=O)[O-])ccc1N,"InChI=1S/C7H8N2O2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,8H2,1H3",pKaH1,0.94,25,Ho scale,O6,Approximate,S7,,,"aniline, 2-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4504,Cc1ccc([N+](=O)[O-])cc1N,"InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3",pKaH1,2.345,25,"C=5x10-4M, I=0.002-0.014",O1,Reliable,R15,,,"aniline, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4504,Cc1ccc([N+](=O)[O-])cc1N,"InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3",pKaH1,2.32,25,Ho scale,O6,Approximate,S7,,,"aniline, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4504,Cc1ccc([N+](=O)[O-])cc1N,"InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3",pKaH1,2.3,25,Ho scale,O5,Approximate,L7,,,"aniline, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4505,Cc1cc(N)ccc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,8H2,1H3",pKaH1,1.41,not stated,In aq. HCl solutions,O6,Uncertain,I2,,,"aniline, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4506,Cc1cc(N)cc([N+](=O)[O-])c1,"InChI=1S/C7H8N2O2/c1-5-2-6(8)4-7(3-5)9(10)11/h2-4H,8H2,1H3",pKaH1,2.38,not stated,Solutions contained 3% ethanol,O5,Uncertain,I1,,,"aniline, 3-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,3% ethanol -perrin_supp4507,Cc1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3",pKaH1,0.403,25,"C=2x10-4M, I=0.10-1.0",O1,Reliable,R15,,,"aniline, 4-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4507,Cc1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3",pKaH1,0.43,25,In aq. HClO4 solutions,O5,Approximate,S16,,,"aniline, 4-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 -perrin_supp4507,Cc1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3",pKaH1,0.39,25,In aq. HCl solutions,O5,Approximate,S16,,,"aniline, 4-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4507,Cc1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3",pKaH1,0.45,25,Ho scale,O6,Approximate,S7,,,"aniline, 4-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4508,Cc1ccc(N)cc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3",pKaH1,3.022,25,"C=3x10-4M, I=0.001-0.005",O1,Reliable,R15,,,"aniline, 4-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4508,Cc1ccc(N)cc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3",pKaH1,2.9,25,Ho scale,O6,Approximate,S7,,,"aniline, 4-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4508,Cc1ccc(N)cc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3",pKaH1,2.86,25,Ho scale,O5,Approximate,L7,,,"aniline, 4-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4509,Cc1ccc([N+](=O)[O-])c(N)c1,"InChI=1S/C7H8N2O2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3",pKaH1,-0.09,25,,O6,Uncertain,H20,,,"aniline, 5-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4510,Cc1cccc([N+](=O)[O-])c1N,"InChI=1S/C7H8N2O2/c1-5-3-2-4-6(7(5)8)9(10)11/h2-4H,8H2,1H3",pKaH1,-0.71,25,Ho scale,O6,Uncertain,S7,,,"aniline, 6-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4511,CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C13H12N2O2/c1-14(11-5-3-2-4-6-11)12-7-9-13(10-8-12)15(16)17/h2-10H,1H3",pKaH1,-3.42,26,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"aniline, N-methyl-N-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,26+2,H2SO4 -perrin_supp4514,CCCCCCCCN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C22H39N2/c1-3-4-5-6-7-12-17-23(22-15-10-8-11-16-22)18-21-24(2)19-13-9-14-20-24/h8,10-11,15-16H,3-7,9,12-14,17-21H2,1-2H3/q+1",pKaH1,3.32,25,,E3bg,Approximate,V9,,,"aniline, N-[(N-methyl)piperidinium]ethyl-N-octyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4515,CCCCCN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C19H33N2/c1-3-4-9-14-20(19-12-7-5-8-13-19)15-18-21(2)16-10-6-11-17-21/h5,7-8,12-13H,3-4,6,9-11,14-18H2,1-2H3/q+1",pKaH1,2.96,25,,E3bg,Approximate,V9,,,"aniline, N-[(N-methyl)piperidinium]ethyl-N-n-pentyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4516,CCCC(C)N(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C19H33N2/c1-4-11-18(2)20(19-12-7-5-8-13-19)14-17-21(3)15-9-6-10-16-21/h5,7-8,12-13,18H,4,6,9-11,14-17H2,1-3H3/q+1",pKaH1,3.42,25,,E3bg,Approximate,V9,,,"aniline, N-[(N-methyl)piperidinium]ethyl-N-sec-pentyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4517,CCCN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C17H29N2/c1-3-12-18(17-10-6-4-7-11-17)13-16-19(2)14-8-5-9-15-19/h4,6-7,10-11H,3,5,8-9,12-16H2,1-2H3/q+1",pKaH1,2.82,25,,E3bg,Approximate,V9,,,"aniline, N-[(N-methyl)piperidinium]ethyl-N-propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4518,CS(=O)(=O)c1ccccc1N,"InChI=1S/C7H9NO2S/c1-11(9,10)7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,0.33,,Insufficient details,O,Uncertain,W14,,,"aniline, 2-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4519,CS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,1.46,30,In aq. HCl solutions,O5,Approximate,S26,,,"aniline, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4519,CS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,1.58,,Insufficient details,O,Uncertain,W14,,,"aniline, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4520,CSc1ccccc1N,"InChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,3.45,20,C=0.005M,E3bg,Approximate,B20,,,"aniline, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4521,CSc1ccc(N)cc1,"InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,4.31,30,Citrate buffers,O5,Approximate,S26,,,"aniline, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4522,CSc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1,"InChI=1S/C7H7N3O4S/c1-15-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3",pKaH1,-4.46,30,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S26,,,"aniline, 4-methylthio-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4523,CSc1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C7H8N2O2S/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3",pKaH1,-0.28,30,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S26,,,"aniline, 4-methylthio-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4524,CSc1ccc(N)cc1[N+](=O)[O-],"InChI=1S/C7H8N2O2S/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,8H2,1H3",pKaH1,2.47,30,In aq. HCl solutions,O5,Approximate,S26,,,"aniline, 4-methylthio-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4525,CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3",pKaH1,-5.83,33,In aq. H2SO4 solutions,O6,Uncertain,H12,,,"aniline, N-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4525,CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3",pKaH(2H3),-5.78,33,"pK of N-[2H3]-methyl-2,4,6-trinitroaniline (Delta pK = 0.047)",O6,Uncertain,H12,,,"aniline, N-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,33 (assumed), -perrin_supp4525,CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3",pKaH1,-6.01,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3",pKaH1,-8.22,25,"New Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room temp.,H2SO4 -perrin_supp4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3",pKaH1,-8.17,15,Ho scale. In aq.H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aq.H2SO4 -perrin_supp4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3",pKaH1,-8.08,25,Ho scale. In aq.H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aq.H2SO4 -perrin_supp4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3",pKaH1,-7.99,35,Ho scale. In aq.H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aq.H2SO4 -perrin_supp4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3",pKaH1,-7.9,45,Ho scale. In aq.H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aq.H2SO4 -perrin_supp4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3",pKaH1,-7.81,55,Ho scale. In aq.H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aq.H2SO4 -perrin_supp4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3",pKaH1,-8.34,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2,H2SO4 -perrin_supp4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3",pKaH1,-8.56,24,"In aq. HC, solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),HC -perrin_supp4527,c1ccc(NN2CCOCC2)cc1,"InChI=1S/C10H14N2O/c1-2-4-10(5-3-1)11-12-6-8-13-9-7-12/h1-5,11H,6-9H2",pKaH1,3.2,25,,O,Uncertain,F12,,,"aniline, N-morpholino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.177,10,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.198,15,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.222,20,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.246,25,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.27,30,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.294,35,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.32,40,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.347,45,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.375,50,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.401,55,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.428,60,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.31,25,"(m), I=0.23 to 0.69",O6,Approximate,E1,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.18,15,"In aq. H2SO4 solutions, taking pK of 4-nitroaniline=1.00 at 25C",O6,Approximate,T18,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.26,25,"In aq. H2SO4 solutions, taking pK of 4-nitroaniline=1.00 at 25C",O6,Approximate,T18,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.33,35,"In aq. H2SO4 solutions, taking pK of 4-nitroaniline=1.00 at 25C",O6,Approximate,T18,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.41,45,"In aq. H2SO4 solutions, taking pK of 4-nitroaniline=1.00 at 25C",O6,Approximate,T18,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.49,55,"In aq. H2SO4 solutions, taking pK of 4-nitroaniline=1.00 at 25C",O6,Approximate,T18,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,0.305,25,"C=2x10-4M, 0.16-0.64M Dcl, in D2O",O1,Approximate,R16,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,D2O -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.15,25,"C=5x10-4M, 1% ethanol, aq. HCl solutions",O6,Uncertain,D7,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.23,25,"C=5x10-4M, 1% ethanol, aq. HCl solutions",O6,Uncertain,H20,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.29,24,"In aq. HCl solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2,HCl -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.23,24,"In aq. HBr solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),HBr -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.29,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),HClO4 -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.33,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),H2SO4 -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.28,24,"In aq. HNO3 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),HNO3 -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.2,24,"In aq. H3PO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),H3PO4 -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.41,40,No details,O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.55,60,No details,O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.7,80,No details,O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.16,,No details,Distrib.,,H9,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.43,60,In aq. H2SO4 solutions,O,,H6,Thermodynamic quantities are derived from the results,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.49,60,In aq. H2SO4 solutions,C1,,H6,Thermodynamic quantities are derived from the results,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.725,5,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.625,10,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.584,15,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.521,20,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.46,25,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.399,30,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.338,35,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.282,40,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.228,45,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.174,50,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.12,55,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.065,60,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.42,25,"Acetate, chloroacetate buffers",O5,Approximate,S31,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.53,15,In aq. HCl solutions,O,,H5,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.39,25,In aq. HCl solutions,O,,H5,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.26,35,In aq. HCl solutions,O,,H5,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.13,45,In aq. HCl solutions,O,,H5,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.993,25,"C=4x10-4M, 0.0008-0.002M DCl, in D2O",O1,Approximate,R16,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,D2O -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.46,25,"C=4x10-4M, 0.0008-0.002M DCl, in D2O",O1,Approximate,S3,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,D2O -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH2,-14.14,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2,H2SO4 -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.5,24,"In aq. HCl solutions, Ho scale",O6,Approximate,V15,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2,HCl -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.5,24,"In aq. HClO4 solutions, Ho scale",O6,Approximate,V15,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),HClO4 -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.45,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.29,not stated,Solutions contained 3% ethanol,O5,Uncertain,I1,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,3% ethanol -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.26,35,In aq. H2SO4 solutions,O,,H6,Thermodynamic quantities are derived from the results,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.24,35,In aq. H2SO4 solutions,C1,,H6,Thermodynamic quantities are derived from the results,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.144,10,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.102,15,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.06,20,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.019,25,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.978,30,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.937,35,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.896,40,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.856,45,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.816,50,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.782,55,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.749,60,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.97,25,"(m), I=0.06 to 0.12",O6,Approximate,E1,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.02,not_stated,In aq. HCl solutions,O6,Uncertain,I2,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH(excited),-4.86,not_stated,Calcd. value of pka for excited state,O6,Uncertain,I2,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.08,15,In HCl solutions,O6,Approximate,T18,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1,25,In HCl solutions,O6,Approximate,T18,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.93,35,In HCl solutions,O6,Approximate,T18,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.85,45,In HCl solutions,O6,Approximate,T18,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.78,55,In HCl solutions,O6,Approximate,T18,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.99,,I=0,O,,T25,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.96,25,"C=5x10-4M, 1% ethanol, aq. HCl solutions",O6,Approximate,D7,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.81,40,No details,O6,Uncertain,V15,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.6,60,No details,O6,Uncertain,V15,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.43,80,No details,O6,Uncertain,V15,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.65,,No details,Distrib.,,H9,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.91,40,In aq. HCl solutions,O,,H6,Thermodynamic quantities are derived from the results,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.9,40,In aq. HCl solutions,C1,,H6,Thermodynamic quantities are derived from the results,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4531,O=[N+]([O-])c1ccc(CNc2ccccc2)cc1,"InChI=1S/C13H12N2O2/c16-15(17)13-8-6-11(7-9-13)10-14-12-4-2-1-3-5-12/h1-9,14H,10H2",pKaH1,4.45,25,,,,L29,,,"aniline, 4-(p-nitro)benzyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4532,Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-],"InChI=1S/C12H10N2O2/c13-11-7-6-10(8-12(11)14(15)16)9-4-2-1-3-5-9/h1-8H,13H2",pKaH1,-0.76,25,In aq. HClO4 solutions,O6,Uncertain,S16,,,"aniline, 2-nitro-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 -perrin_supp4532,Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-],"InChI=1S/C12H10N2O2/c13-11-7-6-10(8-12(11)14(15)16)9-4-2-1-3-5-9/h1-8H,13H2",pKaH1,-0.88,25,In aq. HCl solutions,O6,Uncertain,S16,,,"aniline, 2-nitro-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4533,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H",pKaH1,-2.37,24,"In aq. HCl solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-nitro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2,HCl -perrin_supp4533,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H",pKaH1,-2.5,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-nitro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),H2SO4 -perrin_supp4533,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H",pKaH1,-2.28,24,"In aq. H3PO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-nitro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),H3PO4 -perrin_supp4534,O=[N+]([O-])c1ccc(NNc2ccccc2)cc1,"InChI=1S/C12H11N3O2/c16-15(17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,13-14H",pKaH1,4.38,25,,,,L29,,,"aniline, 4-(p-nitro)phenylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4535,NS(=O)(=O)c1ccc(Nc2cccc([N+](=O)[O-])c2)cc1,"InChI=1S/C12H11N3O4S/c13-20(18,19)12-6-4-9(5-7-12)14-10-2-1-3-11(8-10)15(16)17/h1-8,14H,(H2,13,18,19)",pKaH1,1.65,27,I=0.2,O,,Y9,,,"aniline, N(β)-(3-nitro)phenyl-4-sulphamoyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,27+1, -perrin_supp4537,O=[N+]([O-])c1ccc(SNc2ccccc2)cc1,"InChI=1S/C12H10N2O2S/c15-14(16)11-6-8-12(9-7-11)17-13-10-4-2-1-3-5-10/h1-9,13H",pKaH1,2.99,25,,,,L29,,,"aniline, 4-(p-nitro)phenylthio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4538,Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-],"InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2",pKaH1,-2.25,25,In aq. HClO4 solutions,O6,Uncertain,S16,,,"aniline, 2-nitro-4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 -perrin_supp4538,Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-],"InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2",pKaH1,-2.31,25,In aq. HCl solutions,O6,Uncertain,S16,,,"aniline, 2-nitro-4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp4539,Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1,"InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-5(11)3-6(2-4)12(13)14/h1-3H,11H2",pKaH1,0.82,not_stated,"In aq. HCl solutions, containing 3% ethanol",O6,Uncertain,I1,,,"aniline, 3-nitro-5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4540,Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,"InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H,11H2",pKaH1,-0.05,not_stated,In aq. HCl solutions,O6,Uncertain,I2,,,"aniline, 4-nitro-3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4541,NC1(F)C=C(F)C(F)=C(F)C1F,"InChI=1S/C6H4F5N/c7-2-1-6(11,12)5(10)4(9)3(2)8/h1,5H,12H2",pKaH1,-0.28,25,,O,,P22,,,"aniline, 1,2,3,4,5-pentafluoro-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4542,Nc1cccc(OC(F)(F)C(F)(F)F)c1,"InChI=1S/C8H6F5NO/c9-7(10,11)8(12,13)15-6-3-1-2-5(14)4-6/h1-4H,14H2",pKaH1,3.24,25,,O5,Approximate,S32,,,"aniline, 3-pentafluoroethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4543,Nc1ccc(OC(F)(F)C(F)(F)F)cc1,"InChI=1S/C8H6F5NO/c9-7(10,11)8(12,13)15-6-3-1-5(14)2-4-6/h1-4H,14H2",pKaH1,3.78,25,,O5,Approximate,S32,,,"aniline, 4-pentafluoroethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4544,Nc1cccc(S(F)(F)(F)(F)F)c1,"InChI=1S/C6H6F5NS/c7-13(8,9,10,11)6-3-1-2-5(12)4-6/h1-4H,12H2",pKaH1,2.82,25,"Acetate, chloroacetate buffers",O5,Approximate,S31,,,"aniline, 3-pentafluorothio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4545,Nc1ccc(S(F)(F)(F)(F)F)cc1,"InChI=1S/C6H6F5NS/c7-13(8,9,10,11)6-3-1-5(12)2-4-6/h1-4H,12H2",pKaH1,2.17,25,"Acetate, chloroacetate buffers",O5,Approximate,S31,,,"aniline, 4-pentafluorothio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4546,Cc1cc(C)c(N(C)C)c(C)c1,"InChI=1S/C11H17N/c1-8-6-9(2)11(12(4)5)10(3)7-8/h6-7H,1-5H3",pKaH1,4.84,,,,,K45,,,"aniline, N,N,2,4,6-pentamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4547,c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",pKaH1,0.78,24,"In aq. HCl solutions, Ho scale",O6,Approximate,V15,,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,HCl -perrin_supp4547,c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",pKaH1,0.77,24,"In aq. H2SO4 solutions, Ho scale",O6,Approximate,V15,,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),H2SO4 -perrin_supp4547,c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",pKaH1,0.89,25,"In aq. H2SO4 solutions, Ho scale",O,Uncertain,S40,,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4548,Nc1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2",pKaH1,5.2,25,,,,L29,,,"aniline, 4-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4549,Nc1ccc(C=Cc2ccccc2)cc1,"InChI=1S/C14H13N/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H,15H2",pKaH1,4.18,,I=0,O,,T21,,,"aniline, 4-phenylethenyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp4551,Nc1ccccc1Sc1ccccc1,"InChI=1S/C12H11NS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H,13H2",pKaH1,2.5,not_stated,,O5,Uncertain,R23,,,"aniline, 2-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4552,Nc1ccc(Sc2ccccc2)cc1,"InChI=1S/C12H11NS/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2",pKaH1,3.8,,I=0,O,,T21,,,"aniline, 4-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4555,Nc1cccc(OC(F)(F)C(F)F)c1,"InChI=1S/C8H7F4NO/c9-7(10)8(11,12)14-6-3-1-2-5(13)4-6/h1-4,7H,13H2",pKaH1,3.38,25,,O5,Approximate,S32,,,"aniline, 3-(1,1,2,2-tetrafluoro)ethoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4556,Nc1ccc(OC(F)(F)C(F)F)cc1,"InChI=1S/C8H7F4NO/c9-7(10)8(11,12)14-6-3-1-5(13)2-4-6/h1-4,7H,13H2",pKaH1,3.98,25,,O5,Approximate,S32,,,"aniline, 4-(1,1,2,2-tetrafluoro)ethoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4557,Nc1cccc(SC(F)(F)C(F)F)c1,"InChI=1S/C8H7F4NS/c9-7(10)8(11,12)14-6-3-1-2-5(13)4-6/h1-4,7H,13H2",pKaH1,3.39,25,,O5,Approximate,S32,,,"aniline, 3-(1,1,2,2-tetrafluoro)ethylthio-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4558,Nc1ccc(SC(F)(F)C(F)F)cc1,"InChI=1S/C8H7F4NS/c9-7(10)8(11,12)14-6-3-1-5(13)2-4-6/h1-4,7H,13H2",pKaH1,2.87,25,,O5,Approximate,S32,,,"aniline, 4-(1,1,2,2-tetrafluoro)ethylthio-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4559,Cc1ccc(N(C)C)c(C)c1,"InChI=1S/C10H15N/c1-8-5-6-10(11(3)4)9(2)7-8/h5-7H,1-4H3",pKaH1,5.28,,,,,K45,,,"aniline, N,N,2,4-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4560,Cc1cccc(C)c1N(C)C,"InChI=1S/C10H15N/c1-8-6-5-7-9(2)10(8)11(3)4/h5-7H,1-4H3",pKaH1,4.62,,,,,K45,,,"aniline, N,N,2,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4561,CNc1c(C)cc(C)cc1C,"InChI=1S/C10H15N/c1-7-5-8(2)10(11-4)9(3)6-7/h5-6,11H,1-4H3",pKaH1,5.47,,,,,K45,,,"aniline, N,2,4,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4562,N#CSc1ccc(N)cc1,"InChI=1S/C7H6N2S/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,9H2",pKaH1,2.9,,Insufficient details,O,Uncertain,W14,,,"aniline, 4-thiocyanato-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4563,Nc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C6H4Cl3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2",pKaH1,1.09,,Insufficient details,O,Uncertain,W14,,,"aniline, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4564,Nc1c(Cl)cc(Cl)cc1Cl,"InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2",pKaH1,-0.03,,Insufficient details,O,Uncertain,W14,,,"aniline, 2,4,6-trichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4565,Nc1ccccc1OC(F)(F)F,"InChI=1S/C7H6F3NO/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H,11H2",pKaH1,2.44,25,,O5,Approximate,S32,,,"aniline, 2-trifluoromethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4566,Nc1cccc(OC(F)(F)F)c1,"InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2",pKaH1,3.25,25,,O5,Approximate,S32,,,"aniline, 3-trifluoromethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4567,Nc1ccc(OC(F)(F)F)cc1,"InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2",pKaH1,3.82,25,,O5,Approximate,S32,,,"aniline, 4-trifluoromethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4568,Nc1cccc(C(F)(F)F)c1,"InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2",pKaH1,3.2,25,"Acetate, chloroacetate buffers",O5,Approximate,S31,,,"aniline, 3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4568,Nc1cccc(C(F)(F)F)c1,"InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2",pKaH1,3.34,,Insufficient details,O,Uncertain,W14,,,"aniline, 3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4569,Nc1ccc(C(F)(F)F)cc1,"InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2",pKaH1,2.75,25,"Acetate, chloroacetate buffers",O5,Approximate,S31,,,"aniline, 4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4570,Nc1cccc(S(=O)(=O)C(F)(F)F)c1,"InChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)6-3-1-2-5(11)4-6/h1-4H,11H2",pKaH1,1.79,25,,O5,Approximate,S32,,,"aniline, 3-trifluoromethylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4571,Nc1ccc(S(=O)(=O)C(F)(F)F)cc1,"InChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)6-3-1-5(11)2-4-6/h1-4H,11H2",pKaH1,-0.01,25,In aq. HCl solutions,O6,Approximate,S32,,,"aniline, 4-trifluoromethylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp4572,Nc1cccc(SC(F)(F)F)c1,"InChI=1S/C7H6F3NS/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2",pKaH1,3.3,25,,O5,Approximate,S32,,,"aniline, 3-trifluoromethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4573,Nc1ccc(SC(F)(F)F)cc1,"InChI=1S/C7H6F3NS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2",pKaH1,2.78,25,,O5,Approximate,S32,,,"aniline, 4-trifluoromethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4574,Cc1ccccc1N(C)C,"InChI=1S/C9H13N/c1-8-6-4-5-7-9(8)10(2)3/h4-7H,1-3H3",pKaH1,5.85,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,N,2-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4575,Cc1cccc(N(C)C)c1,"InChI=1S/C9H13N/c1-8-5-4-6-9(7-8)10(2)3/h4-7H,1-3H3",pKaH1,5.22,25,I=0.04,E3bg,Approximate,A56,,,"aniline, N,N,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4576,Cc1ccc(N(C)C)cc1,"InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3",pKaH1,4.76,,,,,K45,,,"aniline, N,N,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4577,CNc1ccc(C)cc1C,"InChI=1S/C9H13N/c1-7-4-5-9(10-3)8(2)6-7/h4-6,10H,1-3H3",pKaH1,4.56,,,,,,,,"aniline, N,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4578,CNc1c(C)cccc1C,"InChI=1S/C9H13N/c1-7-5-4-6-8(2)9(7)10-3/h4-6,10H,1-3H3",pKaH1,5.29,,,,,K45,,,"aniline, N,2,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4579,Cc1cc(C)c(N)c(C)c1,"InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3",pKaH1,4.02,,,,,K45,,,"aniline, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4580,Cc1cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c1,"InChI=1S/C9H11N3O4/c1-6-4-7(11(13)14)9(10(2)3)8(5-6)12(15)16/h4-5H,1-3H3",pKaH1,-1.66,26,"Special scale for tertiary amines, in aq. H2SO4 solutions",O6,Uncertain,A51,,,"aniline, N,N,4-trimethyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,26+2,H2SO4 -perrin_supp4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2",pKaH1,-10.1,25,"New Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,Room temp.,H2SO4 -perrin_supp4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2",pKaH1,-9.97,15,Ho scale in aq. H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2",pKaH1,-9.87,25,Ho scale in aq. H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2",pKaH1,-9.77,35,Ho scale in aq. H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2",pKaH1,-9.67,45,Ho scale in aq. H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2",pKaH1,-9.57,55,Ho scale in aq. H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2",pKaH1,-10.03,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2",pKaH1,-9.98,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,H2SO4 -perrin_supp4582,CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C9H10N4O6/c1-2-3-10-9-7(12(16)17)4-6(11(14)15)5-8(9)13(18)19/h4-5,10H,2-3H2,1H3",pKaH1,-5.94,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, 2,4,6-trinitro-N-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4583,Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1,"InChI=1S/C12H10ClNO2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,14H2",pKaH1,1.38,25,"C=4x10-5M, I=0.05-1.0, extrapolated against I",O5,Approximate,S2,,,"diphenylsulphone, 4-amino-4'-chloro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4583,Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1,"InChI=1S/C12H10ClNO2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,14H2",pKaH1,1.51,15,"I=0.015, 0.035",O5,Approximate,S2,,,"diphenylsulphone, 4-amino-4'-chloro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4583,Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1,"InChI=1S/C12H10ClNO2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,14H2",pKaH1,1.46,20,"I=0.015, 0.035",O5,Approximate,S2,,,"diphenylsulphone, 4-amino-4'-chloro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4583,Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1,"InChI=1S/C12H10ClNO2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,14H2",pKaH1,1.33,30,"I=0.015, 0.035",O5,Approximate,S2,,,"diphenylsulphone, 4-amino-4'-chloro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4583,Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1,"InChI=1S/C12H10ClNO2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,14H2",pKaH1,1.27,35,"I=0.015, 0.035",O5,Approximate,S2,,,"diphenylsulphone, 4-amino-4'-chloro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4584,CN(C)c1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1.Cl,"InChI=1S/C18H24N3.ClH/c1-20(2)17-10-8-16(9-11-17)19-14-15-6-12-18(13-7-15)21(3,4)5;/h6-14H,1-5H3;1H/q+1;",pKaH1,4.49,25,"I=0.05, concentration constant, flow method",O5,Uncertain,R8,,,p-Trimethylammoniumbenzylidene-p'-dimethylaminoaniline chloride,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4585,C[N+](C)(C)c1ccc(C=Nc2ccc(N(O)O)cc2)cc1.Cl,"InChI=1S/C16H20N3O2.ClH/c1-19(2,3)16-10-4-13(5-11-16)12-17-14-6-8-15(9-7-14)18(20)21;/h4-12,20-21H,1-3H3;1H/q+1;",pKaH1,2.11,25,"I=0.05, concentration constant, flow method",O5,Uncertain,R7,,,p-Trimethylammoniumbenzylidene-p'-hydroxyaniline chloride,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4585,C[N+](C)(C)c1ccc(C=Nc2ccc(N(O)O)cc2)cc1.Cl,"InChI=1S/C16H20N3O2.ClH/c1-19(2,3)16-10-4-13(5-11-16)12-17-14-6-8-15(9-7-14)18(20)21;/h4-12,20-21H,1-3H3;1H/q+1;",pKa1,9.1,25,"I=0.05, concentration constant, flow method",O5,Uncertain,R7,,,p-Trimethylammoniumbenzylidene-p'-hydroxyaniline chloride,['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp4586,CON(OC)c1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1.Cl,"InChI=1S/C18H24N3O2.ClH/c1-21(2,3)18-12-6-15(7-13-18)14-19-16-8-10-17(11-9-16)20(22-4)23-5;/h6-14H,1-5H3;1H/q+1;",pKaH1,1.93,25,"I=0.05, concentration constant, flow method",O5,Uncertain,R8,,,p-Trimethylammoniumbenzylidene-p'-methoxyaniline chloride,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4587,CNc1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1.Cl,"InChI=1S/C17H22N3.ClH/c1-18-15-7-9-16(10-8-15)19-13-14-5-11-17(12-6-14)20(2,3)4;/h5-13,18H,1-4H3;1H/q+1;",pKaH1,1.85,25,"I=0.05, concentration constant, flow method",O5,Uncertain,R8,,,p-Trimethylammoniumbenzylidene-p'-methylaniline chloride,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4591,Nc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+",pKaH1,2.82,24,"In aq. HCl solutions, Ho scale",O6,Approximate,V15,,,"azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,HCl -perrin_supp4591,Nc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+",pKaH1,2.82,24,"In aq. HClO4 solutions, Ho scale",O6,Approximate,V15,,,"azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),HClO4 -perrin_supp4592,c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1,"InChI=1S/C18H15N3/c1-3-7-15(8-4-1)19-16-11-13-18(14-12-16)21-20-17-9-5-2-6-10-17/h1-14,19H/b21-20+",pKaH1,1.42,24,"In aq. HCl solutions, Ho scale",O6,Approximate,V15,,,"azobenzene, 4-anilino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,HCl -perrin_supp4593,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH1,2.96,25,In acetate/HCl buffers,O5,Uncertain,E20,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4593,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH2,-5.34,25,In aq. H2SO4 containing 20% ethanol. pKa* values for first excited state are estimated,O6,Uncertain,E20,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 and 20% ethanol. -perrin_supp4596,CNc1ccc(/N=N/c2ccccc2)cc1SC,"InChI=1S/C14H15N3S/c1-15-13-9-8-12(10-14(13)18-2)17-16-11-6-4-3-5-7-11/h3-10,15H,1-2H3/b17-16+",pKaH1,2.03,23,"In 1% ethanol, 0.1M HCl/KCl buffers",O6,Uncertain,S19,,,"azobenzene, 4-methylamino-3-methylmercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4597,CNc1ccc(/N=N/c2ccccc2)cc1C,"InChI=1S/C14H15N3/c1-11-10-13(8-9-14(11)15-2)17-16-12-6-4-3-5-7-12/h3-10,15H,1-2H3/b17-16+",pKaH1,2.94,23,"In 1% ethanol, 0.1M HCl/KCl buffers",O6,Uncertain,S19,,,"azobenzene, 3-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol -perrin_supp4605,CC(=O)Nc1ccc(C(O)CNC(C)C)cc1,"InChI=1S/C13H20N2O2/c1-9(2)14-8-13(17)11-4-6-12(7-5-11)15-10(3)16/h4-7,9,13-14,17H,8H2,1-3H3,(H,15,16)",pKaH1,9.5,25,,E3bg,Approximate,V14,,,"benzene, 1-acetamido-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4606,N=C(N)Cc1ccccc1,"InChI=1S/C8H10N2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10)",pKaH1,11.57,25,,E3bg,Approximate,V11,,,"benzene, (amidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4607,CCCC(N)c1ccccc1,"InChI=1S/C10H15N/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6,11H2,1H3",pKaH1,9.45,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, (1-aminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4608,CCCC(N)c1ccc(C)cc1,"InChI=1S/C11H17N/c1-3-4-11(12)10-7-5-9(2)6-8-10/h5-8,11H,3-4,12H2,1-2H3",pKaH1,9.62,25,"C=0.001M, as hydrochloride pH at half-neutralisation-",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminobutyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4609,CC(N)c1ccccc1,"InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3",pKaH1,9.35,25,C=0.001M. as hydrochloride pH at half-neutralisation,E3bg,Uncertain,D10,,,"benzene, (1-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4610,NCCc1ccccc1,"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",pKaH1,9.88,25,"I=0.02, C=0.01M, as hydrochloride ""mixed"" constant",E3bg,Approximate,K38,,,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4610,NCCc1ccccc1,"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",pKaH1,9.88,25,C=0.02M,E3bg,Uncertain,K8,,,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4611,CC(N)c1cccc(Br)c1,"InChI=1S/C8H10BrN/c1-6(10)7-3-2-4-8(9)5-7/h2-6H,10H2,1H3",pKaH1,8.87,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4612,CC(N)c1ccc(Br)cc1,"InChI=1S/C8H10BrN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3",pKaH1,8.95,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4613,CCCCOc1ccc(C(C)N)cc1,"InChI=1S/C12H19NO/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h5-8,10H,3-4,9,13H2,1-2H3",pKaH1,9.45,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-butoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4614,CC(N)c1ccccc1Cl,"InChI=1S/C8H10ClN/c1-6(10)7-4-2-3-5-8(7)9/h2-6H,10H2,1H3",pKaH1,8.8,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4615,CC(N)c1ccc(Cl)cc1,"InChI=1S/C8H10ClN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3",pKaH1,9.1,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4616,NCCc1ccc(O)cc1O,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5,10-11H,3-4,9H2",pKaH1,8.91,25,C=10-4M; not corrected for overlap,O5,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4616,NCCc1ccc(O)cc1O,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5,10-11H,3-4,9H2",pKa2,11.7,25,C=10-4M; not corrected for overlap,O5,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp4616,NCCc1ccc(O)cc1O,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5,10-11H,3-4,9H2",pKa1,10.8,25,C=0.02M; corrected for pk1 and pk3,E3bg,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp4617,CC(N)c1ccc(F)cc1,"InChI=1S/C8H10FN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3",pKaH1,9.22,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D11,,,"benzene, 1-(1-aminoethyl)-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4618,NCCc1ccccc1O,"InChI=1S/C8H11NO/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6,9H2",pKaH1,9.52,25,"C=10-4M; I=0.1, ""mixed"" constants",O5,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4618,NCCc1ccccc1O,"InChI=1S/C8H11NO/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6,9H2",pKa1,10.75,25,C=0.02M; corrected for pk1,E3bg,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp4619,NCCc1cccc(O)c1,"InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2",pKaH1,9.58,25,"C=10-4M; I=0.1, ""mixed"" constants",O5,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4619,NCCc1cccc(O)c1,"InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2",pKa1,10.5,25,C=0.02M; corrected for pk1,E3bg,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp4620,NCCc1ccc(O)cc1,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",pKaH1,9.74,25,"C=10-4M; I=0.1, ""mixed"" constants",O5,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4620,NCCc1ccc(O)cc1,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",pKa1,10.52,25,C=0.02M; corrected for p_k1,E3bg,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp4621,CC(C)c1ccc(C(C)N)cc1,"InChI=1S/C11H17N/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-9H,12H2,1-3H3",pKaH1,9.42,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4622,COc1ccccc1CCN,"InChI=1S/C9H13NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5H,6-7,10H2,1H3",pKaH1,10.2,25,"C=0.02M, I=0.02, ""mixed"" constant",E3bg,Approximate,K8,,,"benzene, 1-(2-aminoethyl)-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4623,COc1cccc(CCN)c1,"InChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3",pKaH1,9.89,25,"C=0.02M, I=0.02, ""mixed"" constant",E3bg,Approximate,K8,,,"benzene, 1-(2-aminoethyl)-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4624,COc1ccc(C(C)N)cc1,"InChI=1S/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3",pKaH1,9.47,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4625,Cc1cccc(C(C)N)c1,"InChI=1S/C9H13N/c1-7-4-3-5-9(6-7)8(2)10/h3-6,8H,10H2,1-2H3",pKaH1,9.41,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4626,Cc1ccc(C(C)N)cc1,"InChI=1S/C9H13N/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8H,10H2,1-2H3",pKaH1,9.45,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4627,CC(N)c1cccc([N+](=O)[O-])c1,"InChI=1S/C8H10N2O2/c1-6(9)7-3-2-4-8(5-7)10(11)12/h2-6H,9H2,1H3",pKaH1,8.56,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4628,CC(N)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H10N2O2/c1-6(9)7-2-4-8(5-3-7)10(11)12/h2-6H,9H2,1H3",pKaH1,8.5,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4629,CCCc1ccc(C(C)N)cc1,"InChI=1S/C11H17N/c1-3-4-10-5-7-11(8-6-10)9(2)12/h5-9H,3-4,12H2,1-2H3",pKaH1,9.45,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4630,CC(N)c1cccc(C(F)(F)F)c1,"InChI=1S/C9H10F3N/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-6H,13H2,1H3",pKaH1,8.77,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4631,CCCCCC(N)c1ccccc1,"InChI=1S/C12H19N/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10,13H2,1H3",pKaH1,8.87,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, (1-aminohexyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4632,NCC(O)c1ccccc1,"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2",pKaH1,8.79,25,I=0.1(KCl),E3bg,Approximate,J3,,,"benzene, (2-amino-1-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4632,NCC(O)c1ccccc1,"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2",pKa1,11.9,25,I=0.1(KCl),E3bg,Approximate,J3,,,"benzene, (2-amino-1-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp4632,NCC(O)c1ccccc1,"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2",pKaH1,8.97,,I=0.1(KCl),,,S38,,,"benzene, (2-amino-1-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4632,NCC(O)c1ccccc1,"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2",pKaH1,9.03,25,I=0.1(KCl),E3bg,Approximate,V13,,,"benzene, (2-amino-1-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4633,NCC(O)c1ccc(Cl)c(Cl)c1,"InChI=1S/C8H9Cl2NO/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-3,8,12H,4,11H2",pKaH1,8.78,25,,E3bg,Approximate,V13,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dichloro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4635,COc1ccc(C(O)CN)cc1OC,"InChI=1S/C10H15NO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,12H,6,11H2,1-2H3",pKaH1,9.18,25,,E3bg,Approximate,V13,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4636,NCC(O)c1ccccc1O,"InChI=1S/C8H11NO2/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4,8,10-11H,5,9H2",pKaH1,9.42,25,"C=10-4M I=0.1, ""mixed"" constant",O5,Uncertain,K8,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-2-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4636,NCC(O)c1ccccc1O,"InChI=1S/C8H11NO2/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4,8,10-11H,5,9H2",pKa1,9.9,25,C=0.02M; corrected for pk1,E3bg,Uncertain,K8,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-2-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp4637,NCC(O)c1cccc(O)c1,"InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2",pKaH1,9.56,25,"I=0.1, C=10-4M; ""mixed"" constant, pk2 not allowed for",O5,Uncertain,K8,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4637,NCC(O)c1cccc(O)c1,"InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2",pKa1,9.63,25,C=0.02M; major correction for pk1,E3bg,Uncertain,K8,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp4638,NCC(O)c1ccc(O)cc1,"InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2",pKaH1,9.57,25,"I=0.1, C=10-4M; ""mixed"" constant, pk2 not allowed for",O5,Uncertain,K8,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4638,NCC(O)c1ccc(O)cc1,"InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2",pKa1,9.66,25,C=0.02M; major correction for pk1,E3bg,Uncertain,K8,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp4639,COc1cc(C(O)CN)ccc1O,"InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3",pKaH1,9.54,25,"I=0.1, C=10-4M; ""mixed"" constant, pk2 not allowed for",O5,Uncertain,K8,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-3-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4639,COc1cc(C(O)CN)ccc1O,"InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3",pKa1,9.56,25,C=0.02M; major correction for pk1,E3bg,Uncertain,K8,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-3-methoxy-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp4640,COc1cccc(OC)c1CC(N)CO,"InChI=1S/C11H17NO3/c1-14-10-4-3-5-11(15-2)9(10)6-8(12)7-13/h3-5,8,13H,6-7,12H2,1-2H3",pKb,4.82,not_stated,,E3dg,Uncertain,C10,,,"benzene, (2-amino-3-hydroxy)propyl-2,5-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,B,, -perrin_supp4641,CC(C)CC(N)c1ccccc1,"InChI=1S/C11H17N/c1-9(2)8-11(12)10-6-4-3-5-7-10/h3-7,9,11H,8,12H2,1-2H3",pKaH1,9.47,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, (1-amino-3-methyl)butyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4642,CC(C)CC(N)c1ccc(Cl)cc1,"InChI=1S/C11H16ClN/c1-8(2)7-11(13)9-3-5-10(12)6-4-9/h3-6,8,11H,7,13H2,1-2H3",pKaH1,8.47,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, (1-amino-3-methyl)butyl-4-chloro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4643,CC(C)CC(N)c1ccc(F)cc1,"InChI=1S/C11H16FN/c1-8(2)7-11(13)9-3-5-10(12)6-4-9/h3-6,8,11H,7,13H2,1-2H3",pKaH1,9.25,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-amino-3-methyl)butyl-4-fluoro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4644,CC(C)CCC(N)c1ccccc1,"InChI=1S/C12H19N/c1-10(2)8-9-12(13)11-6-4-3-5-7-11/h3-7,10,12H,8-9,13H2,1-2H3",pKaH1,9.02,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, (1-amino-4-methyl)pentyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4645,CC(C)C(N)c1ccccc1,"InChI=1S/C10H15N/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8,10H,11H2,1-2H3",pKaH1,9.85,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, (1-amino-2-methyl)propyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4646,CCCCC(N)c1ccccc1,"InChI=1S/C11H17N/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8,11H,2-3,9,12H2,1H3",pKaH1,9.45,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, (1-aminopentyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4647,CCCCC(N)c1ccc(Cl)cc1,"InChI=1S/C11H16ClN/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,11H,2-4,13H2,1H3",pKaH1,8.85,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminopentyl)-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4648,CCCCC(N)c1ccc(F)cc1,"InChI=1S/C11H16FN/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,11H,2-4,13H2,1H3",pKaH1,9.15,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminopentyl)-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4649,CCC(N)c1ccccc1,"InChI=1S/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3",pKaH1,9.3,,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, (1-aminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4650,CCC(N)c1cccc(Br)c1,"InChI=1S/C9H12BrN/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,9H,2,11H2,1H3",pKaH1,8.9,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminopropyl)-3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4651,CCC(N)c1ccc(Br)cc1,"InChI=1S/C9H12BrN/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9H,2,11H2,1H3",pKaH1,9.08,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminopropyl)-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4652,CCC(N)c1ccc(Cl)cc1,"InChI=1S/C9H12ClN/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9H,2,11H2,1H3",pKaH1,9.1,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminopropyl)-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4653,O=C(O)CN(CCOc1ccccc1)CC(=O)O,"InChI=1S/C12H15NO5/c14-11(15)8-13(9-12(16)17)6-7-18-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)(H,16,17)",pKaH1,8.49,30,"I=0.1(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,S34,,,"benzene, [N,N-bis(carboxy)methyl]aminoethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4654,O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,"InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)",pKaH1,1.25,30,"I=0.1(KCl), C=0.005M, ""mixed"" constants, assumes pk1 and pk2 differ by 0.6",E3bg,Uncertain,S34,,,"benzene, [N,N-bis(carboxy)methyl]aminomethylcarbonyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4654,O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,"InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)",pKa1,1.85,30,"I=0.1(KCl), C=0.005M, ""mixed"" constants, assumes pk1 and pk2 differ by 0.6",E3bg,Uncertain,S34,,,"benzene, [N,N-bis(carboxy)methyl]aminomethylcarbonyl-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp4654,O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,"InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)",pKa2,8.02,30,"I=0.1(KCl), C=0.005M, ""mixed"" constants, assumes pk1 and pk2 differ by 0.6",E3bg,Uncertain,S34,,,"benzene, [N,N-bis(carboxy)methyl]aminomethylcarbonyl-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp4655,ClCCN(CCCl)CCc1ccccc1,"InChI=1S/C12H17Cl2N/c13-7-10-15(11-8-14)9-6-12-4-2-1-3-5-12/h1-5H,6-11H2",pKaH1,4.45,,,,,R5,,,"benzene, [N,N-bis(2-chloroethyl)] aminoethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4656,CCOc1ccc(C(C)N(CCCl)CCCl)cc1,"InChI=1S/C14H21Cl2NO/c1-3-18-14-6-4-13(5-7-14)12(2)17(10-8-15)11-9-16/h4-7,12H,3,8-11H2,1-2H3",pKaH1,4.7,,,,,R5,,,"benzene, 1-[N,N-bis(2-chloroethyl)]aminoethyl-4-ethoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4657,ClCCN(CCCl)CCCc1ccccc1,"InChI=1S/C13H19Cl2N/c14-8-11-16(12-9-15)10-4-7-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2",pKaH1,4.5,,,,,R5,,,"benzene, [2-N,N-bis(2-chloroethyl)]aminopropyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4658,OCCN(CCO)CCc1ccccc1,"InChI=1S/C12H19NO2/c14-10-8-13(9-11-15)7-6-12-4-2-1-3-5-12/h1-5,14-15H,6-11H2",pKaH1,7.6,,,,,R5,,,"benzene, [N,N-bis(2-hydroxyethyl)]aminoethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4659,CC(C)NCC(O)c1ccccc1Br,"InChI=1S/C11H16BrNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.4,25,,E3bg,Approximate,V10,,,"benzene, 1-bromo-2-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4670,CC(C)NCC(O)c1cccc(Br)c1,"InChI=1S/C11H16BrNO/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.37,25,,E3bg,Approximate,V10,,,"benzene, 1-bromo-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4671,CC(C)NCC(O)c1ccc(Br)cc1,"InChI=1S/C11H16BrNO/c1-8(2)13-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.26,25,,E3bg,Approximate,V10,,,"benzene, 1-bromo-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4672,CCCCNC(O)c1ccc(OCCCC)c(OC)c1,"InChI=1S/C16H27NO3/c1-4-6-10-17-16(18)13-8-9-14(15(12-13)19-3)20-11-7-5-2/h8-9,12,16-18H,4-7,10-11H2,1-3H3",pKaH1,9.54,25,,E3bg,Approximate,V12,,,"benzene, 1-butoxy-4-(2-n-butylamino-1-hydroxy)ethyl-2-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4673,CCCCOc1ccc(C(O)NC(C)CC)cc1OC,"InChI=1S/C16H27NO3/c1-5-7-10-20-14-9-8-13(11-15(14)19-4)16(18)17-12(3)6-2/h8-9,11-12,16-18H,5-7,10H2,1-4H3",pKaH1,9.47,25,,E3bg,Approximate,V12,,,"benzene, 1-n-butoxy-4-(2-sec-butylamino-1-hydroxy)ethyl-2-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4674,CCCCOc1ccc(C(O)NC(C)(C)C)cc1OC,"InChI=1S/C16H27NO3/c1-6-7-10-20-13-9-8-12(11-14(13)19-5)15(18)17-16(2,3)4/h8-9,11,15,17-18H,6-7,10H2,1-5H3",pKaH1,9.73,25,,E3bg,Approximate,V12,,,"benzene, 1-n-butoxy-4-(2-tert-butylamino-1-hydroxy)ethyl-2-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4675,CCCCOc1ccc(CCNC(C)(C)CO)cc1OC,"InChI=1S/C17H29NO3/c1-5-6-11-21-15-8-7-14(12-16(15)20-4)9-10-18-17(2,3)13-19/h7-8,12,18-19H,5-6,9-11,13H2,1-4H3",pKaH1,9.3,25,,E3bg,Approximate,V12,,,"benzene, 1-n-butoxy-4-(1-hydroxy-2-isobutylamino)ethyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4676,CCCCOc1ccc(C(O)NC)cc1OC,"InChI=1S/C13H21NO3/c1-4-5-8-17-11-7-6-10(13(15)14-2)9-12(11)16-3/h6-7,9,13-15H,4-5,8H2,1-3H3",pKaH1,9.51,25,,E3bg,Approximate,V12,,,"benzene, 1-butoxy-4-(1-hydroxy-2-methylamino)ethyl-2-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4677,CC(C)(C)NC(O)c1ccc(F)c(F)c1,"InChI=1S/C11H15F2NO/c1-11(2,3)14-10(15)7-4-5-8(12)9(13)6-7/h4-6,10,14-15H,1-3H3",pKaH1,9.51,25,,E3bg,Approximate,V13,,,"benzene, 1-(2-tert-butylamino-1-hydroxy)ethyl-3,4-difluoro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4678,CCCCNC(O)c1ccc(OC)c(OC)c1,"InChI=1S/C13H21NO3/c1-4-5-8-14-13(15)10-6-7-11(16-2)12(9-10)17-3/h6-7,9,13-15H,4-5,8H2,1-3H3",pKaH1,9.56,25,,E3bg,Approximate,V12,,,"benzene, 1-(2-n-butylamino-1-hydroxy)ethyl-3,4-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4679,CCC(C)NC(O)c1ccc(OC)c(OC)c1,"InChI=1S/C13H21NO3/c1-5-9(2)14-13(15)10-6-7-11(16-3)12(8-10)17-4/h6-9,13-15H,5H2,1-4H3",pKaH1,9.48,25,,E3bg,Approximate,V12,,,"benzene, 1-(2-sec-butylamino-1-hydroxy)ethyl-3,4-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4680,COc1ccc(C(O)NC(C)(C)C)cc1OC,"InChI=1S/C13H21NO3/c1-13(2,3)14-12(15)9-6-7-10(16-4)11(8-9)17-5/h6-8,12,14-15H,1-5H3",pKaH1,9.73,25,,E3bg,Approximate,V12,,,"benzene, 1-(2-tert-butylamino-1-hydroxy)ethyl-3,4-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4681,CCCCNC(O)c1ccc(OC)cc1,"InChI=1S/C12H19NO2/c1-3-4-9-13-12(14)10-5-7-11(15-2)8-6-10/h5-8,12-14H,3-4,9H2,1-2H3",pKaH1,9.034,25,,E,,H15,,,"benzene, 1-(2-butylamino-1-hydroxy)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4681,CCCCNC(O)c1ccc(OC)cc1,"InChI=1S/C12H19NO2/c1-3-4-9-13-12(14)10-5-7-11(15-2)8-6-10/h5-8,12-14H,3-4,9H2,1-2H3",pKa1,10.159,25,,E,,H15,,,"benzene, 1-(2-butylamino-1-hydroxy)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp4682,N=C(N)Nc1ccc(C(=O)O)cc1,"InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)",pKaH1,10.6,,,,,K24,,,"benzene, 1-carboxy-4-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4683,CN(C)C(C)(C)C#CC#Cc1ccc(Cl)cc1,"InChI=1S/C15H16ClN/c1-15(2,17(3)4)12-6-5-7-13-8-10-14(16)11-9-13/h8-11H,1-4H3",pKaH1,6.72,25,Extrapolated from results in CH3OH,E3bg,Uncertain,K37,,,"benzene, 1-chloro-4-[(5-dimethylamino-5-methyl-)hexadi-1,3-ynyl]-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4684,CN(C)CC#CC#Cc1ccc(Cl)cc1,"InChI=1S/C13H12ClN/c1-15(2)11-5-3-4-6-12-7-9-13(14)10-8-12/h7-10H,11H2,1-2H3",pKaH1,6.61,25,Extrapolated from results in CH3OH,E3bg,Uncertain,K37,,,"benzene, 1-chloro-4-(5-dimethylaminopenta-1,3-diynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4685,N=C(N)Nc1ccc(Cl)cc1,"InChI=1S/C7H8ClN3/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H,(H4,9,10,11)",pKaH1,10.5,,,,,K24,,,"benzene, 1-chloro-4-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4686,CC(C)NCC(O)c1ccccc1Cl,"InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.43,25,,E3bg,Approximate,V10,,,"benzene, 1-chloro-2-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4687,CC(C)NCC(O)c1cccc(Cl)c1,"InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.42,25,,E3bg,Approximate,V10,,,"benzene, 1-chloro-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4688,CC(C)NCC(O)c1ccc(Cl)cc1,"InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.21,25,,E3bg,Approximate,V10,,,"benzene, 1-chloro-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4689,CN(C)C=Nc1ccccc1C#N,"InChI=1S/C10H11N3/c1-13(2)8-12-10-6-4-3-5-9(10)7-11/h3-6,8H,1-2H3",pKaH1,5.91,20,"C=10-4M, spectrophotometric titration",O5,Approximate,A11,,,"benzene, 1-cyano-2-(dimethylaminomethyleneimino)-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4690,CC(C)NCC(O)c1cccc(C#N)c1,"InChI=1S/C12H16N2O/c1-9(2)14-8-12(15)11-5-3-4-10(6-11)7-13/h3-6,9,12,14-15H,8H2,1-2H3",pKaH1,9.33,25,,E3bg,Approximate,V14,,,"benzene, 1-cyano-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4691,CC(C)NCC(O)c1ccc(C#N)cc1,"InChI=1S/C12H16N2O/c1-9(2)14-8-12(15)11-5-3-10(7-13)4-6-11/h3-6,9,12,14-15H,8H2,1-2H3",pKaH1,9.28,25,,E3bg,Approximate,V14,,,"benzene, 1-cyano-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4692,CC(C)NCC(O)c1ccc(C2CCCCC2)cc1,"InChI=1S/C17H27NO/c1-13(2)18-12-17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-11,13-14,17-19H,3-7,12H2,1-2H3",pKaH1,9.06,25,,E3bg,Approximate,V14,,,"benzene, 1-cyclohexyl-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4693,CNCC(O)c1ccc(C2CCCCC2)cc1,"InChI=1S/C15H23NO/c1-16-11-15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-10,12,15-17H,2-6,11H2,1H3",pKaH1,9.01,25,,E3bg,Approximate,V14,,,"benzene, 1-cyclohexyl-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4694,CC(C)NCC(O)c1ccc(Br)c(Br)c1,"InChI=1S/C11H15Br2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3",pKaH1,9.29,25,,E3bg,Approximate,V14,,,"benzene, 1,2-dibromo-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4695,CCCCOc1ccc(C(O)CNC(C)C)cc1OCCCC,"InChI=1S/C19H33NO3/c1-5-7-11-22-18-10-9-16(17(21)14-20-15(3)4)13-19(18)23-12-8-6-2/h9-10,13,15,17,20-21H,5-8,11-12,14H2,1-4H3",pKaH1,9.58,25,,E3bg,Approximate,V12,,,"benzene, 1,2-dibutoxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4698,CC(C)NCC(O)c1ccc(Cl)c(Cl)c1,"InChI=1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3",pKaH1,9.27,25,,E3bg,Approximate,V13,,,"benzene, 1,2-dichloro-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4699,CNCC(O)c1ccc(Cl)c(Cl)c1,"InChI=1S/C9H11Cl2NO/c1-12-5-9(13)6-2-3-7(10)8(11)4-6/h2-4,9,12-13H,5H2,1H3",pKaH1,9.11,25,,E3bg,Approximate,V13,,,"benzene, 1,2-dichloro-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4700,CCN(CC)C(C)C(C)NC(=O)c1ccccc1,"InChI=1S/C15H24N2O/c1-5-17(6-2)13(4)12(3)16-15(18)14-10-8-7-9-11-14/h7-13H,5-6H2,1-4H3,(H,16,18)",pKaH1,9.574,25,I=0.008-0.010,E3bg,Approximate,L38,,,"benzene, [(2-diethylamino-1,2-dimethyl)ethyl]carbamoyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4700,CCN(CC)C(C)C(C)NC(=O)c1ccccc1,"InChI=1S/C15H24N2O/c1-5-17(6-2)13(4)12(3)16-15(18)14-10-8-7-9-11-14/h7-13H,5-6H2,1-4H3,(H,16,18)",pKaH1,9.312,25,"I=0.004, different racemate",E3bg,Approximate,L38,,,"benzene, [(2-diethylamino-1,2-dimethyl)ethyl]carbamoyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4701,CCN(CC)CC(C)(C)CNC(=O)c1cc(C)cc(C)c1,"InChI=1S/C18H30N2O/c1-7-20(8-2)13-18(5,6)12-19-17(21)16-10-14(3)9-15(4)11-16/h9-11H,7-8,12-13H2,1-6H3,(H,19,21)",pKaH1,9.234,25,I=0.007-0.010,E3bg,Approximate,L38,,,"benzene, 1-[(3-diethylamino-2,2-dimethyl)propyl]carbamoyl-3,5-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4706,CCN(CC)CCOCC(c1ccccc1)c1ccccc1,"InChI=1S/C20H27NO/c1-3-21(4-2)15-16-22-17-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20H,3-4,15-17H2,1-2H3",pKaH1,9.8,not_stated,,E,Uncertain,K46,,,"benzene, (2-diethylaminoethoxy-1-phenyl)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4707,CCN(CC)CCNC(=O)c1ccccc1,"InChI=1S/C13H20N2O/c1-3-15(4-2)11-10-14-13(16)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,14,16)",pKaH1,9.049,25,I=0.01,E3bg,Approximate,L38,,,"benzene, [(2-diethylamino)ethyl]carbamoyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4708,CCN(CC)CCNC(=O)c1cccc(C)c1C,"InChI=1S/C15H24N2O/c1-5-17(6-2)11-10-16-15(18)14-9-7-8-12(3)13(14)4/h7-9H,5-6,10-11H2,1-4H3,(H,16,18)",pKaH1,8.862,25,I=0.009-0.015,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,3-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4709,CCN(CC)CCNC(=O)c1ccc(C)cc1C,"InChI=1S/C15H24N2O/c1-5-17(6-2)10-9-16-15(18)14-8-7-12(3)11-13(14)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)",pKaH1,8.917,25,I=0.007-0.010,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,4-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4710,CCN(CC)CCNC(=O)c1cc(C)ccc1C,"InChI=1S/C15H24N2O/c1-5-17(6-2)10-9-16-15(18)14-11-12(3)7-8-13(14)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)",pKaH1,8.885,25,I=0.009-0.011,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,5-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4711,CCN(CC)CCNC(=O)c1c(C)cccc1C,"InChI=1S/C15H24N2O/c1-5-17(6-2)11-10-16-15(18)14-12(3)8-7-9-13(14)4/h7-9H,5-6,10-11H2,1-4H3,(H,16,18)",pKaH1,8.688,25,I=0.009-0.013,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,6-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4712,CCN(CC)CCNC(=O)c1ccc(C)c(C)c1,"InChI=1S/C15H24N2O/c1-5-17(6-2)10-9-16-15(18)14-8-7-12(3)13(4)11-14/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)",pKaH1,9.07,25,I=0.008-0.010,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-3,4-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4713,CCN(CC)CCNC(=O)c1cc(C)cc(C)c1,"InChI=1S/C15H24N2O/c1-5-17(6-2)8-7-16-15(18)14-10-12(3)9-13(4)11-14/h9-11H,5-8H2,1-4H3,(H,16,18)",pKaH1,9.046,25,I=0.007-0.009,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-3,5-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4715,CCN(CC)CCNC(=O)c1ccccc1C,"InChI=1S/C14H22N2O/c1-4-16(5-2)11-10-15-14(17)13-9-7-6-8-12(13)3/h6-9H,4-5,10-11H2,1-3H3,(H,15,17)",pKaH1,8.875,25,I=0.007-0.009,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4716,CCN(CC)CCNC(=O)c1cccc(C)c1,"InChI=1S/C14H22N2O/c1-4-16(5-2)10-9-15-14(17)13-8-6-7-12(3)11-13/h6-8,11H,4-5,9-10H2,1-3H3,(H,15,17)",pKaH1,9.047,25,I=0.005-0.008,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-3-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4717,CCN(CC)CCNC(=O)c1ccc(C)cc1,"InChI=1S/C14H22N2O/c1-4-16(5-2)11-10-15-14(17)13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H,15,17)",pKaH1,9.083,25,I=0.006-0.009,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-4-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4719,CCN(CC)CCNC(=O)c1ccc(C)c(C)c1C,"InChI=1S/C16H26N2O/c1-6-18(7-2)11-10-17-16(19)15-9-8-12(3)13(4)14(15)5/h8-9H,6-7,10-11H2,1-5H3,(H,17,19)",pKaH1,8.893,25,I=0.010 - 0.011,E3bg,Approximate,L38,,,"benzene, 1- [(2-diethylamino)ethyl]carbamoyl-2,3,4-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4720,CCN(CC)CCNC(=O)c1cc(C)cc(C)c1C,"InChI=1S/C16H26N2O/c1-6-18(7-2)9-8-17-16(19)15-11-12(3)10-13(4)14(15)5/h10-11H,6-9H2,1-5H3,(H,17,19)",pKaH1,8.866,25,I=0.008 - 0.009,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,3,5-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4721,CCN(CC)CCNC(=O)c1c(C)ccc(C)c1C,"InChI=1S/C16H26N2O/c1-6-18(7-2)11-10-17-16(19)15-13(4)9-8-12(3)14(15)5/h8-9H,6-7,10-11H2,1-5H3,(H,17,19)",pKaH1,8.699,25,I=0.008 - 0.009,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,3,6-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4722,CCN(CC)CCNC(=O)c1cc(C)c(C)cc1C,"InChI=1S/C16H26N2O/c1-6-18(7-2)9-8-17-16(19)15-11-13(4)12(3)10-14(15)5/h10-11H,6-9H2,1-5H3,(H,17,19)",pKaH1,8.912,25,I=0.008 - 0.009,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,4,5-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4723,CCN(CC)CCNC(=O)c1c(C)cc(C)cc1C,"InChI=1S/C16H26N2O/c1-6-18(7-2)9-8-17-16(19)15-13(4)10-12(3)11-14(15)5/h10-11H,6-9H2,1-5H3,(H,17,19)",pKaH1,8.705,25,I=0.006-0.007,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,4,6-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4724,CCN(CC)CCNC(=O)c1cc(C)c(C)c(C)c1,"InChI=1S/C16H26N2O/c1-6-18(7-2)9-8-17-16(19)15-10-12(3)14(5)13(4)11-15/h10-11H,6-9H2,1-5H3,(H,17,19)",pKaH1,9.067,25,I=0.007 - 0.011,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-3,4,5-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4729,CCN(CC)CC#CC(O)(c1ccccc1)c1ccccc1,"InChI=1S/C20H23NO/c1-3-21(4-2)17-11-16-20(22,18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5-10,12-15,22H,3-4,17H2,1-2H3",pKaH1,7.9,not_stated,,E,Uncertain,K46,,,"benzene, (4-diethylamino-1-hydroxy-1-phenyl)but-2-ynyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4730,CCN(CC)CCCCC(O)(c1ccccc1)c1ccccc1,"InChI=1S/C21H29NO/c1-3-22(4-2)18-12-11-17-21(23,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16,23H,3-4,11-12,17-18H2,1-2H3",pKaH1,10.08,not_stated,,E,Uncertain,K46,,,"benzene, (5-diethylamino-1-hydroxy-1-phenyl)pentyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4731,CCN(CC)CCC#CC(O)(c1ccccc1)c1ccccc1,"InChI=1S/C21H25NO/c1-3-22(4-2)18-12-11-17-21(23,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16,23H,3-4,12,18H2,1-2H3",pKaH1,9.03,not_stated,,E,Uncertain,K46,,,"benzene, (5-diethylamino-1-hydroxy-1-phenyl)pent-2-ynyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4732,CCN(CC)CC(C)NC(=O)c1cc(C)cc(C)c1,"InChI=1S/C16H26N2O/c1-6-18(7-2)11-14(5)17-16(19)15-9-12(3)8-13(4)10-15/h8-10,14H,6-7,11H2,1-5H3,(H,17,19)",pKaH1,9.241,25,C=0.009-0.011,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino-1-methyl)ethyl]carbamoyl-3,5-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4733,CCN(CC)C(C)CNC(=O)c1cc(C)cc(C)c1,"InChI=1S/C16H26N2O/c1-6-18(7-2)14(5)11-17-16(19)15-9-12(3)8-13(4)10-15/h8-10,14H,6-7,11H2,1-5H3,(H,17,19)",pKaH1,9.4,25,C=0.008,E3bg,Approximate,L38,,,"benzene, [(2-diethylamino-2-methyl)ethyl]carbamoyl-3,5-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4734,CCN(CC)CCCCC(c1ccccc1)c1ccccc1,"InChI=1S/C21H29N/c1-3-22(4-2)18-12-11-17-21(19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16,21H,3-4,11-12,17-18H2,1-2H3",pKaH1,10.1,not_stated,,E,Uncertain,K46,,,"benzene, (5-diethylamino-1-phenyl)pentyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4735,CCN(CC)CCC(c1ccccc1)c1ccccc1,"InChI=1S/C19H25N/c1-3-20(4-2)16-15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3",pKaH1,10.1,not_stated,,E,Uncertain,K46,,,"benzene, (3-diethylamino-1-phenyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4736,CCN(CC)CCCNC(=O)c1cc(C)cc(C)c1,"InChI=1S/C16H26N2O/c1-5-18(6-2)9-7-8-17-16(19)15-11-13(3)10-14(4)12-15/h10-12H,5-9H2,1-4H3,(H,17,19)",pKaH1,9.834,25,C=0.008-0.010,E3bg,Approximate,L38,,,"benzene, 1-(3-diethylaminopropyl)carbamoyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4737,CCN(CC)CCCNC(=O)c1cc(C)cc(C)c1C,"InChI=1S/C17H28N2O/c1-6-19(7-2)10-8-9-18-17(20)16-12-13(3)11-14(4)15(16)5/h11-12H,6-10H2,1-5H3,(H,18,20)",pKaH1,9.673,25,I=0.007-0.011,E3bg,Approximate,L38,,,"benzene, 1-[(3-diethylamino)propyl]carbamoyl-2,3,5-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4740,CC(C)NCC(O)c1ccc(F)c(F)c1,"InChI=1S/C11H15F2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3",pKaH1,9.36,25,,E3bg,Approximate,V13,,,"benzene, 1,2-difluoro-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4741,CNCC(O)c1ccc(F)c(F)c1,"InChI=1S/C9H11F2NO/c1-12-5-9(13)6-2-3-7(10)8(11)4-6/h2-4,9,12-13H,5H2,1H3",pKaH1,9.23,25,,E3bg,Approximate,V13,,,"benzene, 1,2-difluoro-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4742,CC(C)NCC(O)c1cc(O)cc(O)c1,"InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3",pKaH1,8.598,25,I=0,E,,H16,,,"benzene, 1,3-dihydroxy-5-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4742,CC(C)NCC(O)c1cc(O)cc(O)c1,"InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3",pKa1,10.114,25,I=0,E,,H16,,,"benzene, 1,3-dihydroxy-5-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp4742,CC(C)NCC(O)c1cc(O)cc(O)c1,"InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3",pKa2,11.37,25,I=0,E,,H16,,,"benzene, 1,3-dihydroxy-5-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp4746,CN(C)CCOC(c1ccccc1)c1ccccc1,"InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3",pKaH1,9.65,0,Insufficient details,E3bg,Uncertain,A38,,,"benzene, (C-dimethylaminoethoxy-C-phenyl)methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4746,CN(C)CCOC(c1ccccc1)c1ccccc1,"InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3",pKaH1,9.1,25,Insufficient details,E3bg,Uncertain,A38,,,"benzene, (C-dimethylaminoethoxy-C-phenyl)methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4746,CN(C)CCOC(c1ccccc1)c1ccccc1,"InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3",pKaH1,8.64,45,Insufficient details,E3bg,Uncertain,A38,,,"benzene, (C-dimethylaminoethoxy-C-phenyl)methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4747,Cc1ccc(C)c(C(=O)NCCN(C)C)c1C,"InChI=1S/C14H22N2O/c1-10-6-7-11(2)13(12(10)3)14(17)15-8-9-16(4)5/h6-7H,8-9H2,1-5H3,(H,15,17)",pKaH1,8.065,25,I=0.007 - 0.009,E3bg,Approximate,L38,,,"benzene, 1-[(2-dimethylamino)ethyl]carbamoyl-2,3,6-trimethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4748,Cc1cc(C)c(C(=O)NCCN(C)C)cc1C,"InChI=1S/C14H22N2O/c1-10-8-12(3)13(9-11(10)2)14(17)15-6-7-16(4)5/h8-9H,6-7H2,1-5H3,(H,15,17)",pKaH1,8.289,25,I=0.009 - 0.011,E3bg,Approximate,L38,,,"benzene, 1-[(2-dimethylamino)ethyl]carbamoyl-2,4,5-trimethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4749,Cc1cc(C)c(C(=O)NCCN(C)C)c(C)c1,"InChI=1S/C14H22N2O/c1-10-8-11(2)13(12(3)9-10)14(17)15-6-7-16(4)5/h8-9H,6-7H2,1-5H3,(H,15,17)",pKaH1,7.946,25,I=0.006 - 0.010,E3bg,Approximate,L38,,,"benzene, 1-[(2-dimethylamino)ethyl]carbamoyl-2,4,6-trimethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4750,CN(C)CCc1ccc(O)cc1,"InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3",pKaH1,9.78,25,"I=0.1, C=10-4M. ""mixed"" constant",O5,Uncertain,K8,,,"benzene, 1-(2-dimethylamino)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4750,CN(C)CCc1ccc(O)cc1,"InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3",pKa1,10.02,25,"C=0.02M, corrected for pk1",E3bg,Uncertain,K8,,,"benzene, 1-(2-dimethylamino)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp4751,CN(C)CC(O)c1ccc(O)c(O)c1,"InChI=1S/C10H15NO3/c1-11(2)6-10(14)7-3-4-8(12)9(13)5-7/h3-5,10,12-14H,6H2,1-2H3",pKaH1,9.257,25,,E,,H15,,,"benzene, 1-(2-dimethylamino-1-hydroxy)ethyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4752,COc1cc(C(O)CN(C)C)ccc1O,"InChI=1S/C11H17NO3/c1-12(2)7-10(14)8-4-5-9(13)11(6-8)15-3/h4-6,10,13-14H,7H2,1-3H3",pKaH1,9.52,25,"I=0.03, C=0.02M, major correction for pk2",E3bg,Uncertain,K8,,,"benzene, 1-(2-dimethylamino-1-hydroxy)ethyl-4-hydroxy-3-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4752,COc1cc(C(O)CN(C)C)ccc1O,"InChI=1S/C11H17NO3/c1-12(2)7-10(14)8-4-5-9(13)11(6-8)15-3/h4-6,10,13-14H,7H2,1-3H3",pKa1,9.54,25,"I=0.1, C=10-4M pk1 not allowed for ""mixed"" constant",O5,Uncertain,K8,,,"benzene, 1-(2-dimethylamino-1-hydroxy)ethyl-4-hydroxy-3-methoxy-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp4753,CN(C)C(C)(C)C#CC#Cc1ccccc1,"InChI=1S/C15H17N/c1-15(2,16(3)4)13-9-8-12-14-10-6-5-7-11-14/h5-7,10-11H,1-4H3",pKaH1,7,25,Extrapolated from results in CH3OH,E3bg,Uncertain,K37,,,"benzene, [(5-dimethylamino-5-methyl)-hexa-1,3-diynyl]-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4754,COc1ccc(C#CC#CC(C)(C)N(C)C)cc1,"InChI=1S/C16H19NO/c1-16(2,17(3)4)13-7-6-8-14-9-11-15(18-5)12-10-14/h9-12H,1-5H3",pKaH1,7.17,25,Extrapolated from results in CH3OH,E3bg,Uncertain,K37,,,"benzene, 1-[(5-dimethylamino-5-methyl)hexa-1,3-diynyl]-4-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4755,Cc1ccc(C#CC#CC(C)(C)N(C)C)cc1,"InChI=1S/C16H19N/c1-14-9-11-15(12-10-14)8-6-7-13-16(2,3)17(4)5/h9-12H,1-5H3",pKaH1,7.14,25,Extrapolated from results in CH3OH,E3bg,Uncertain,K37,,,"benzene, 1-[(5-dimethylamino-5-methyl)hexa-1,3-diynyl]-4-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4756,CN(C)CC#CC#Cc1ccccc1,"InChI=1S/C13H13N/c1-14(2)12-8-4-7-11-13-9-5-3-6-10-13/h3,5-6,9-10H,12H2,1-2H3",pKaH1,6.77,25,Extrapolated from results in CH3OH,E3bg,Uncertain,K37,,,"benzene, (5-dimethylaminopenta-1,3-diynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4757,COc1ccc(C#CC#CCN(C)C)cc1,"InChI=1S/C14H15NO/c1-15(2)12-6-4-5-7-13-8-10-14(16-3)11-9-13/h8-11H,12H2,1-3H3",pKaH1,7.07,25,Extrapolated from results in CH3OH,E3bg,Uncertain,K37,,,"benzene, 1-(5-dimethylaminopenta-1,3-diynyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4758,Cc1ccc(C#CC#CCN(C)C)cc1,"InChI=1S/C14H15N/c1-13-8-10-14(11-9-13)7-5-4-6-12-15(2)3/h8-11H,12H2,1-3H3",pKaH1,7.04,25,Extrapolated from results in CH3OH,E3bg,Uncertain,K37,,,"benzene, 1-(5-dimethylaminopenta-1,3-diynyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4760,CCOC(=O)c1ccc(C(O)CNC(C)C)cc1,"InChI=1S/C14H21NO3/c1-4-18-14(17)12-7-5-11(6-8-12)13(16)9-15-10(2)3/h5-8,10,13,15-16H,4,9H2,1-3H3",pKaH1,9.43,25,,E3bg,Approximate,U14,,,"benzene, 1-ethoxycarbonyl-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4761,CCNCC(O)c1ccc(OC)c(OC)c1,"InChI=1S/C12H19NO3/c1-4-13-8-10(14)9-5-6-11(15-2)12(7-9)16-3/h5-7,10,13-14H,4,8H2,1-3H3",pKaH1,9.61,25,,E3bg,Approximate,V13,,,"benzene, 1-(2-ethylamino-1-hydroxy)ethyl-3,4-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4762,CCNCC(O)c1cccc(O)c1,"InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3",pKaH1,8.983,25,,E,,H15,,,"benzene, 1-(2-ethylamino-1-hydroxy)ethyl-3-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4762,CCNCC(O)c1cccc(O)c1,"InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3",pKa1,10.159,25,,E,,H15,,,"benzene, 1-(2-ethylamino-1-hydroxy)ethyl-3-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp4763,CC(C)NCC(O)c1ccccc1F,"InChI=1S/C11H16FNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.41,25,,E3bg,Approximate,V10,,,"benzene, 1-fluoro-2-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4764,CC(C)NCC(O)c1cccc(F)c1,"InChI=1S/C11H16FNO/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.44,25,,E3bg,Approximate,V10,,,"benzene, 1-fluoro-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4765,CC(C)NCC(O)c1ccc(F)cc1,"InChI=1S/C11H16FNO/c1-8(2)13-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.35,25,,E3bg,Approximate,V10,,,"benzene, 1-fluoro-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4766,N=C(N)Nc1ccccc1,"InChI=1S/C7H9N3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H4,8,9,10)",pKaH1,11,,,,,K24,,,"benzene, guanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4767,N=C(N)Nc1ccc(O)cc1,"InChI=1S/C7H9N3O/c8-7(9)10-5-1-3-6(11)4-2-5/h1-4,11H,(H4,8,9,10)",pKaH1,12.2,,,,,K24,,,"benzene, 1-guanidino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4768,COc1ccc(NC(=N)N)cc1,"InChI=1S/C8H11N3O/c1-12-7-4-2-6(3-5-7)11-8(9)10/h2-5H,1H3,(H4,9,10,11)",pKaH1,11.5,,,,,K24,,,"benzene, 1-guanidino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4769,Cc1ccc(NC(=N)N)cc1,"InChI=1S/C8H11N3/c1-6-2-4-7(5-3-6)11-8(9)10/h2-5H,1H3,(H4,9,10,11)",pKaH1,11.4,,,,,K24,,,"benzene, 1-guanidino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4770,N=C(N)Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H8N4O2/c8-7(9)10-5-1-3-6(4-2-5)11(12)13/h1-4H,(H4,8,9,10)",pKaH1,9.28,,,,,K24,,,"benzene, 1-guanidino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4771,CN(C)CC(O)c1ccc(O)cc1,"InChI=1S/C10H15NO2/c1-11(2)7-10(13)8-3-5-9(12)6-4-8/h3-6,10,12-13H,7H2,1-2H3",pKaH1,9.5,25,"I=0.03, C=0.02M, major correction for pk2",E3bg,Uncertain,K8,,,"benzene, 1-hydroxy-4-(2-dimethylamino-1-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4771,CN(C)CC(O)c1ccc(O)cc1,"InChI=1S/C10H15NO2/c1-11(2)7-10(13)8-3-5-9(12)6-4-8/h3-6,10,12-13H,7H2,1-2H3",pKa1,9.58,25,"I=0.1, C=10-4M, pk1 not allowed for",O5,Uncertain,K8,,,"benzene, 1-hydroxy-4-(2-dimethylamino-1-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp4772,Oc1ccccc1CNCCNCc1ccccc1O,"InChI=1S/C16H20N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,17-20H,9-12H2",pKaH2,6.17,25,"I=0.1(KCl), C=0.001M, fHCl=0.796, concentration constants",E3bg,Approximate,G34,,,"benzene, 1-hydroxy-2-(2-hydroxybenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4772,Oc1ccccc1CNCCNCc1ccccc1O,"InChI=1S/C16H20N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,17-20H,9-12H2",pKaH1,8.37,25,"I=0.1(KCl), C=0.001M, fHCl=0.796, concentration constants",E3bg,Approximate,G34,,,"benzene, 1-hydroxy-2-(2-hydroxybenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4772,Oc1ccccc1CNCCNCc1ccccc1O,"InChI=1S/C16H20N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,17-20H,9-12H2",pKa1,9.8,25,"I=0.1(KCl), C=0.001M, fHCl=0.796, concentration constants",E3bg,Approximate,G34,,,"benzene, 1-hydroxy-2-(2-hydroxybenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp4772,Oc1ccccc1CNCCNCc1ccccc1O,"InChI=1S/C16H20N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,17-20H,9-12H2",pKa2,10.5,25,"I=0.1(KCl), C=0.001M, fHCl=0.796, concentration constants",E3bg,Approximate,G34,,,"benzene, 1-hydroxy-2-(2-hydroxybenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp4773,CC(C)NCC(O)c1cccc(O)c1,"InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-4-3-5-10(13)6-9/h3-6,8,11-14H,7H2,1-2H3",pKaH1,9.09,25,,E3bg,Approximate,V10,,,"benzene, 1-hydroxy-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4773,CC(C)NCC(O)c1cccc(O)c1,"InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-4-3-5-10(13)6-9/h3-6,8,11-14H,7H2,1-2H3",pKa1,10.21,25,,E3bg,Approximate,V10,,,"benzene, 1-hydroxy-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp4774,CC(C)NCC(O)c1ccc(O)cc1,"InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3",pKaH1,9.17,25,I=0,E3bg,Approximate,V10,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4774,CC(C)NCC(O)c1ccc(O)cc1,"InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3",pKa1,10.25,25,I=0,E3bg,Approximate,V10,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp4774,CC(C)NCC(O)c1ccc(O)cc1,"InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3",pKaH1,9.031,25,I=0,E,,H16,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4774,CC(C)NCC(O)c1ccc(O)cc1,"InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3",pKa1,10.176,25,I=0,E,,H16,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp4775,CNCC(O)c1ccc(O)cc1,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3",pKaH1,9.55,25,"I=0.1, C=10-4M; pk2 not allowed for, ""mixed"" constants",O5,Uncertain,K8,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4775,CNCC(O)c1ccc(O)cc1,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3",pKa1,9.79,25,C=0.02M; major correction for pk1,E3bg,Uncertain,K8,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp4776,CNCC(O)c1ccc(O)cc1OC,"InChI=1S/C10H15NO3/c1-11-6-9(13)8-4-3-7(12)5-10(8)14-2/h3-5,9,11-13H,6H2,1-2H3",pKaH1,9.52,25,"I=0.1, C=10-4M; pk2 not allowed for, ""mixed"" constants",O5,Uncertain,K8,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-2-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4776,CNCC(O)c1ccc(O)cc1OC,"InChI=1S/C10H15NO3/c1-11-6-9(13)8-4-3-7(12)5-10(8)14-2/h3-5,9,11-13H,6H2,1-2H3",pKa1,9.74,25,C=0.02M; corrected for pk1,E3bg,Uncertain,K8,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-2-methoxy-",['manual_no_smiles'],1,,perrin_supp,,A,25 (assumed), -perrin_supp4777,COc1ccc(C(O)CNC(C)(C)C)cc1OC,"InChI=1S/C14H23NO3/c1-14(2,3)15-9-11(16)10-6-7-12(17-4)13(8-10)18-5/h6-8,11,15-16H,9H2,1-5H3",pKaH1,9.28,25,,E3bg,Approximate,V13,,,"benzene, 1-(1-hydroxy-2-isobutylamino)ethyl-3,4-dimethoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4778,CCNCC(O)c1ccccc1,"InChI=1S/C10H15NO/c1-2-11-8-10(12)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3",pKaH1,9.5,25,,E3bg,Approximate,V13,,,"benzene, (1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4779,COc1ccc(C(O)CNC(C)C)cc1OC,"InChI=1S/C13H21NO3/c1-9(2)14-8-11(15)10-5-6-12(16-3)13(7-10)17-4/h5-7,9,11,14-15H,8H2,1-4H3",pKaH1,9.58,25,,E3bg,Approximate,V13,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3,4-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4780,Cc1ccc(C(O)CNC(C)C)cc1C,"InChI=1S/C13H21NO/c1-9(2)14-8-13(15)12-6-5-10(3)11(4)7-12/h5-7,9,13-15H,8H2,1-4H3",pKaH1,9.38,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3,4-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4781,CC(C)NCC(O)c1ccccc1I,"InChI=1S/C11H16INO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.32,25,,E3bg,Approximate,V10,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-2-iodo-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4782,CC(C)NCC(O)c1cccc(I)c1,"InChI=1S/C11H16INO/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.36,25,,E3bg,Approximate,V10,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3-iodo-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4783,CC(C)NCC(O)c1ccc(I)cc1,"InChI=1S/C11H16INO/c1-8(2)13-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.21,25,,E3bg,Approximate,V10,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-iodo-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4784,COc1ccccc1C(O)CNC(C)C,"InChI=1S/C12H19NO2/c1-9(2)13-8-11(14)10-6-4-5-7-12(10)15-3/h4-7,9,11,13-14H,8H2,1-3H3",pKaH1,9.69,25,,E3bg,Approximate,V10,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-2-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4785,COc1cccc(C(O)CNC(C)C)c1,"InChI=1S/C12H19NO2/c1-9(2)13-8-12(14)10-5-4-6-11(7-10)15-3/h4-7,9,12-14H,8H2,1-3H3",pKaH1,9.54,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4786,COc1ccc(C(O)CNC(C)C)cc1,"InChI=1S/C12H19NO2/c1-9(2)13-8-12(14)10-4-6-11(15-3)7-5-10/h4-7,9,12-14H,8H2,1-3H3",pKaH1,9.26,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4787,Cc1ccccc1C(O)CNC(C)C,"InChI=1S/C12H19NO/c1-9(2)13-8-12(14)11-7-5-4-6-10(11)3/h4-7,9,12-14H,8H2,1-3H3",pKaH1,9.01,25,,E3bg,Approximate,V10,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4788,Cc1cccc(C(O)CNC(C)C)c1,"InChI=1S/C12H19NO/c1-9(2)13-8-12(14)11-6-4-5-10(3)7-11/h4-7,9,12-14H,8H2,1-3H3",pKaH1,9.45,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4789,Cc1ccc(C(O)CNC(C)C)cc1,"InChI=1S/C12H19NO/c1-9(2)13-8-12(14)11-6-4-10(3)5-7-11/h4-7,9,12-14H,8H2,1-3H3",pKaH1,9.35,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4790,CC(C)NCC(O)c1ccc(S(C)(=O)=O)cc1,"InChI=1S/C12H19NO3S/c1-9(2)13-8-12(14)10-4-6-11(7-5-10)17(3,15)16/h4-7,9,12-14H,8H2,1-3H3",pKaH1,9.25,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-methylsulphonyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4791,CSc1ccccc1C(O)CNC(C)C,"InChI=1S/C12H19NOS/c1-9(2)13-8-11(14)10-6-4-5-7-12(10)15-3/h4-7,9,11,13-14H,8H2,1-3H3",pKaH1,9.41,25,,E3bg,Approximate,V10,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-2-methylthio-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4792,CSc1cccc(C(O)CNC(C)C)c1,"InChI=1S/C12H19NOS/c1-9(2)13-8-12(14)10-5-4-6-11(7-10)15-3/h4-7,9,12-14H,8H2,1-3H3",pKaH1,9.42,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3-methylthio-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4793,CSc1ccc(C(O)CNC(C)C)cc1,"InChI=1S/C12H19NOS/c1-9(2)13-8-12(14)10-4-6-11(15-3)7-5-10/h4-7,9,12-14H,8H2,1-3H3",pKaH1,9.06,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-methylthio-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4794,CC(C)NCC(O)c1ccccc1[N+](=O)[O-],"InChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-5-3-4-6-10(9)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3",pKaH1,9.35,25,,E3bg,Approximate,V10,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-2-nitro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4795,CC(C)NCC(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-4-3-5-10(6-9)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3",pKaH1,9.21,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3-nitro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4796,CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3",pKaH1,9.27,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-nitro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4797,CC(C)NCC(O)c1cccc(-c2ccccc2)c1,"InChI=1S/C17H21NO/c1-13(2)18-12-17(19)16-10-6-9-15(11-16)14-7-4-3-5-8-14/h3-11,13,17-19H,12H2,1-2H3",pKaH1,9.49,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3-phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4798,CC(C)NCC(O)c1ccccc1-c1ccccc1,"InChI=1S/C17H21NO/c1-13(2)18-12-17(19)16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11,13,17-19H,12H2,1-2H3",pKaH1,9.2,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4799,CC(C)NCC(O)c1ccc(S(N)(=O)=O)cc1,"InChI=1S/C11H18N2O3S/c1-8(2)13-7-11(14)9-3-5-10(6-4-9)17(12,15)16/h3-6,8,11,13-14H,7H2,1-2H3,(H2,12,15,16)",pKaH1,9.26,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4799,CC(C)NCC(O)c1ccc(S(N)(=O)=O)cc1,"InChI=1S/C11H18N2O3S/c1-8(2)13-7-11(14)9-3-5-10(6-4-9)17(12,15)16/h3-6,8,11,13-14H,7H2,1-2H3,(H2,12,15,16)",pKa1,10.38,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp4800,CC(C)NCC(O)c1ccccc1C(F)(F)F,"InChI=1S/C12H16F3NO/c1-8(2)16-7-11(17)9-5-3-4-6-10(9)12(13,14)15/h3-6,8,11,16-17H,7H2,1-2H3",pKaH1,9.31,25,,E3bg,Approximate,V10,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-2-trifluoromethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4801,CC(C)NCC(O)c1cccc(C(F)(F)F)c1,"InChI=1S/C12H16F3NO/c1-8(2)16-7-11(17)9-4-3-5-10(6-9)12(13,14)15/h3-6,8,11,16-17H,7H2,1-2H3",pKaH1,9.3,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3-trifluoromethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4802,CC(C)NCC(O)c1ccc(C(F)(F)F)cc1,"InChI=1S/C12H16F3NO/c1-8(2)16-7-11(17)9-3-5-10(6-4-9)12(13,14)15/h3-6,8,11,16-17H,7H2,1-2H3",pKaH1,9.34,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-trifluoromethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4803,CNCC(O)c1ccccc1,"InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3",pKaH1,9.44,25,,E3bg,Approximate,V13,,,"benzene, (1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4803,CNCC(O)c1ccccc1,"InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3",pKaH1,9.37,,,,,S38,,,"benzene, (1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4804,CNCCc1ccc(O)cc1,"InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3",pKaH1,9.76,25,"I=0.1, C=10-4M, mixed constant",O5,Uncertain,K8,,,"benzene, 1-hydroxy-4-(2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4804,CNCCc1ccc(O)cc1,"InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3",pKa1,10.71,25,"I=0.03, C=0.02M, corrected for pk1",E3bg,Uncertain,K8,,,"benzene, 1-hydroxy-4-(2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp4805,CNCC(O)c1ccc(OC)c(OC)c1,"InChI=1S/C11H17NO3/c1-12-7-9(13)8-4-5-10(14-2)11(6-8)15-3/h4-6,9,12-13H,7H2,1-3H3",pKaH1,9.51,25,,E3bg,Approximate,V13,,,"benzene, 1-(1-hydroxy-2-methylamino)ethyl-3,4-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4806,CN[C@@H](C)[C@H](O)c1ccccc1,"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1",pKaH1,9.565,25,"C=2.5x10, to 2x10-2 M-3",E3bg,Approximate,R2,, Other measurements: A38,"benzene, 1-hydroxy-2-methylamino)propyl- (-((-) ephedrine)-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4806,CN[C@@H](C)[C@H](O)c1ccccc1,"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1",pKaH1,9.38,25,I=0.002 to 0.010; titration of hydrochloride,Calorimet.,Uncertain,R2,, Other measurements: A38,"benzene, 1-hydroxy-2-methylamino)propyl- (-((-) ephedrine)-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4808,CC(C)NC(=N)Cc1ccccc1,"InChI=1S/C11H16N2/c1-9(2)13-11(12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,12,13)",pKaH1,12.07,25,,E3bg,Approximate,V11,,,"benzene, (N-isopropyl)amidinomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4809,CC(CNCCNCC(C)Cc1ccccc1)Cc1ccccc1,"InChI=1S/C22H32N2/c1-19(15-21-9-5-3-6-10-21)17-23-13-14-24-18-20(2)16-22-11-7-4-8-12-22/h3-12,19-20,23-24H,13-18H2,1-2H3",pKaH1,9.4,20,C=7x10-4 to 0.004M,E3bg,Uncertain,G3,,,"benzene, (isopropylphenyl) aminoethylaminoethylaminoisopropyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4809,CC(CNCCNCC(C)Cc1ccccc1)Cc1ccccc1,"InChI=1S/C22H32N2/c1-19(15-21-9-5-3-6-10-21)17-23-13-14-24-18-20(2)16-22-11-7-4-8-12-22/h3-12,19-20,23-24H,13-18H2,1-2H3",pKaH2,8.18,20,C=7x10-4 to 0.004M,E3bg,Uncertain,G3,,,"benzene, (isopropylphenyl) aminoethylaminoethylaminoisopropyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4809,CC(CNCCNCC(C)Cc1ccccc1)Cc1ccccc1,"InChI=1S/C22H32N2/c1-19(15-21-9-5-3-6-10-21)17-23-13-14-24-18-20(2)16-22-11-7-4-8-12-22/h3-12,19-20,23-24H,13-18H2,1-2H3",pKaH3,3.25,20,C=7x10-4 to 0.004M,E3bg,Uncertain,G3,,,"benzene, (isopropylphenyl) aminoethylaminoethylaminoisopropyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4810,CNC(C)Cc1ccccc1,"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3",pKb,3.8,,no details,,,K21,,,"benzene, (2-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, -perrin_supp4810,CNC(C)Cc1ccccc1,"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3",pKb,3.89,,no details,,Uncertain,T14,,,"benzene, (2-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, -perrin_supp4811,CNCCCc1ccccc1,"InChI=1S/C10H15N/c1-11-9-5-8-10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3",pKb,3.57,,no details,,Uncertain,T14,,,"benzene, (3-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, -perrin_supp4812,CNC(C)(C)Cc1ccccc1,"InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3",pKb,3.62,not_stated,,E3dg,Uncertain,C10,,,"benzene, (2-methyl-2-methylamino)propyl-",['manual_no_smiles'],1,,perrin_supp,,B,, -perrin_supp4813,CCCNC(=N)Cc1ccccc1,"InChI=1S/C11H16N2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,12,13)",pKaH1,11.97,25,,E3bg,Approximate,V11,,,"benzene, (N-propyl)amidinomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4814,Nc1ccc2c(c1)Cc1c-2ccc2ccccc12,"InChI=1S/C17H13N/c18-13-6-8-15-12(9-13)10-17-14-4-2-1-3-11(14)5-7-16(15)17/h1-9H,10,18H2",pKaH1,4.67,25,"I=0.01, acetate buffers",O5,Approximate,D6,,,"3,4-Benzofluorene, 6-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4816,NCc1ccccc1,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",pKaH1,9.38,25,against thymol blue (pk=9.186),"O2, R4",Approximate,B53,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4816,NCc1ccccc1,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",pKaH1,9.34,25,against thymol blue (pk=9.186),E3d,,L27,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4816,NCc1ccccc1,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",pKaH1,9.38,25,against thymol blue (pk=9.186),O,,L27,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4816,NCc1ccccc1,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",pKaH1,9.6,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4817,NCCc1ccccc1CN,"InChI=1S/C9H14N2/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-7,10-11H2",pKaH1,9.81,not_stated,,E3bg,Uncertain,B65,,,"benzylamine, 2-(2-amino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4817,NCCc1ccccc1CN,"InChI=1S/C9H14N2/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-7,10-11H2",pKaH2,8.24,not_stated,,E3bg,Uncertain,B65,,,"benzylamine, 2-(2-amino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4818,NCC(N)c1ccccc1,"InChI=1S/C8H12N2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6,9-10H2",pKaH1,8.55,25,I=0.040 to 0.35,E3bg,Approximate,P44,,,"benzylamine, α-(aminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4818,NCC(N)c1ccccc1,"InChI=1S/C8H12N2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6,9-10H2",pKaH2,5.757,25,I=0.040 to 0.35,E3bg,Approximate,P44,,,"benzylamine, α-(aminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4819,NCc1ccccc1CN,"InChI=1S/C8H12N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6,9-10H2",pKaH1,9.87,not_stated,,E3bg,Uncertain,B65,,,"benzylamine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4819,NCc1ccccc1CN,"InChI=1S/C8H12N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6,9-10H2",pKaH2,7.35,not_stated,,E3bg,Uncertain,B65,,,"benzylamine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4820,c1ccc(CNCc2ccccc2)cc1,"InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2",pKaH1,8.52,25,,E3b,Approximate,C16,,,"benzylamine, N-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4821,CN1CCOC(CCN(Cc2ccccc2)Cc2ccccc2)C1,"InChI=1S/C21H28N2O/c1-22-14-15-24-21(18-22)12-13-23(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-11,21H,12-18H2,1H3",pKaH1,3.83,25,,E,,S37,,,"benzylamine, N-benzyl-N-[2-(N-methyl)piperidinium]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4822,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKaH1,1.49,30,"I=0.1(KCl), C=0.005M, “mixed” constants, assumes pk1 and pk2 differ by.6",E3bg,Uncertain,S34,,,"benzylamine, N,N-bis(carboxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4822,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa1,2.09,30,"I=0.1(KCl), C=0.005M, “mixed” constants, assumes pk1 and pk2 differ by.6",E3bg,Uncertain,S34,,,"benzylamine, N,N-bis(carboxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp4822,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa2,8.96,30,"I=0.1(KCl), C=0.005M, “mixed” constants",E3bg,Approximate,S34,,,"benzylamine, N,N-bis(carboxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp4823,ClCCN(CCCl)Cc1ccccc1,"InChI=1S/C11H15Cl2N/c12-6-8-14(9-7-13)10-11-4-2-1-3-5-11/h1-5H,6-10H2",pKaH1,4.15,,,,,R5,,,"benzylamine, N,N-bis(2-chloroethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4824,CCOc1ccc(CN(CCCl)CCCl)cc1,"InChI=1S/C13H19Cl2NO/c1-2-17-13-5-3-12(4-6-13)11-16(9-7-14)10-8-15/h3-6H,2,7-11H2,1H3",pKaH1,4.3,,,,,R5,,,"benzylamine, N,N-bis(2-chloroethyl)-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4825,Fc1ccccc1CN(CCCl)CCCl,"InChI=1S/C11H14Cl2FN/c12-5-7-15(8-6-13)9-10-3-1-2-4-11(10)14/h1-4H,5-9H2",pKaH1,3.5,,,,,R4,,,"benzylamine, N,N-bis(2-chloroethyl)-2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4826,Fc1cccc(CN(CCCl)CCCl)c1,"InChI=1S/C11H14Cl2FN/c12-4-6-15(7-5-13)9-10-2-1-3-11(14)8-10/h1-3,8H,4-7,9H2",pKaH1,3.35,,,,,R4,,,"benzylamine, N,N-bis(2-chloroethyl)-3-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4827,Fc1ccc(CN(CCCl)CCCl)cc1,"InChI=1S/C11H14Cl2FN/c12-5-7-15(8-6-13)9-10-1-3-11(14)4-2-10/h1-4H,5-9H2",pKaH1,3.85,,,,,R4,,,"benzylamine, N,N-bis(2-chloroethyl)-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4828,Cc1ccccc1CN(CCCl)CCCl,"InChI=1S/C12H17Cl2N/c1-11-4-2-3-5-12(11)10-15(8-6-13)9-7-14/h2-5H,6-10H2,1H3",pKaH1,3.5,,,,,R4,,,"benzylamine, N,N-bis(2-chloroethyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4829,Cc1cccc(CN(CCCl)CCCl)c1,"InChI=1S/C12H17Cl2N/c1-11-3-2-4-12(9-11)10-15(7-5-13)8-6-14/h2-4,9H,5-8,10H2,1H3",pKaH1,3.8,,,,,R4,,,"benzylamine, N,N-bis(2-chloroethyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4830,Cc1ccc(CN(CCCl)CCCl)cc1,"InChI=1S/C12H17Cl2N/c1-11-2-4-12(5-3-11)10-15(8-6-13)9-7-14/h2-5H,6-10H2,1H3",pKaH1,4.25,,,,,R4,,,"benzylamine, N,N-bis(2-chloroethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4831,Cc1cc(C)c(CN(CCCl)CCCl)cc1C,"InChI=1S/C14H21Cl2N/c1-11-8-13(3)14(9-12(11)2)10-17(6-4-15)7-5-16/h8-9H,4-7,10H2,1-3H3",pKaH1,3.75,,,,,R5,,,"benzylamine, N,N-bis(2-chloroethyl)-2,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4832,Cc1cc(C)c(CN(CCCl)CCCl)c(C)c1,"InChI=1S/C14H21Cl2N/c1-11-8-12(2)14(13(3)9-11)10-17(6-4-15)7-5-16/h8-9H,4-7,10H2,1-3H3",pKaH1,3.4,,,,,R5,,,"benzylamine, N,N-bis(2-chloroethyl)-2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4833,OCCN(CCO)Cc1ccccc1,"InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2",pKaH1,7.81,15,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4833,OCCN(CCO)Cc1ccccc1,"InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2",pKaH1,7.78,20,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4833,OCCN(CCO)Cc1ccccc1,"InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2",pKaH1,7.68,25,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4833,OCCN(CCO)Cc1ccccc1,"InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2",pKaH1,7.43,35,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4833,OCCN(CCO)Cc1ccccc1,"InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2",pKaH1,7.3,45,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4833,OCCN(CCO)Cc1ccccc1,"InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2",pKaH1,7.11,55,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4833,OCCN(CCO)Cc1ccccc1,"InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2",pKaH1,7.2,,"I=0-0.1, extrapolated to I=0",,,R5,,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4834,Cc1ccccc1CN(CCO)CCO,"InChI=1S/C12H19NO2/c1-11-4-2-3-5-12(11)10-13(6-8-14)7-9-15/h2-5,14-15H,6-10H2,1H3",pKaH1,7.1,,,,,R4,,,"benzylamine, N,N-bis(2-hydroxyethyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4835,Cc1cccc(CN(CCO)CCO)c1,"InChI=1S/C12H19NO2/c1-11-3-2-4-12(9-11)10-13(5-7-14)6-8-15/h2-4,9,14-15H,5-8,10H2,1H3",pKaH1,7,,,,,R4,,,"benzylamine, N,N-bis(2-hydroxyethyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4836,Cc1ccc(CN(CCO)CCO)cc1,"InChI=1S/C12H19NO2/c1-11-2-4-12(5-3-11)10-13(6-8-14)7-9-15/h2-5,14-15H,6-10H2,1H3",pKaH1,7.2,,,,,R4,,,"benzylamine, N,N-bis(2-hydroxyethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4837,Cc1cc(C)c(CN(CCO)CCO)c(C)c1,"InChI=1S/C14H23NO2/c1-11-8-12(2)14(13(3)9-11)10-15(4-6-16)5-7-17/h8-9,16-17H,4-7,10H2,1-3H3",pKaH1,7.45,,,,,R5,,,"benzylamine, N,N-bis(2-hydroxyethyl)-2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4838,CC(O)CN(Cc1ccccc1)CC(C)O,"InChI=1S/C13H21NO2/c1-11(15)8-14(9-12(2)16)10-13-6-4-3-5-7-13/h3-7,11-12,15-16H,8-10H2,1-2H3",pKaH1,7.5,25,I=0.06,E3bg,Uncertain,P18,,,"benzylamine, N,N-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4838,CC(O)CN(Cc1ccccc1)CC(C)O,"InChI=1S/C13H21NO2/c1-11(15)8-14(9-12(2)16)10-13-6-4-3-5-7-13/h3-7,11-12,15-16H,8-10H2,1-2H3",pKaH1,7.2,39,I=0.06,E3bg,Uncertain,P18,,,"benzylamine, N,N-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4838,CC(O)CN(Cc1ccccc1)CC(C)O,"InChI=1S/C13H21NO2/c1-11(15)8-14(9-12(2)16)10-13-6-4-3-5-7-13/h3-7,11-12,15-16H,8-10H2,1-2H3",pKaH1,6.9,58,I=0.06,E3bg,Uncertain,P18,,,"benzylamine, N,N-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4839,NCc1cccc(Br)c1,"InChI=1S/C7H8BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2",pKaH1,8.98,25,,O2,Approximate,B53,,,"benzylamine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4840,NCc1ccc(Br)cc1,"InChI=1S/C7H8BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2",pKaH1,9.13,25,,O2,Approximate,B53,,,"benzylamine, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4841,O=[N+]([O-])c1ccc(NCc2cccc(Br)c2)c([N+](=O)[O-])c1,"InChI=1S/C13H10BrN3O4/c14-10-3-1-2-9(6-10)8-15-12-5-4-11(16(18)19)7-13(12)17(20)21/h1-7,15H,8H2",pKaH1,-5.49,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, 3-bromo-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4842,O=[N+]([O-])c1ccc(NCc2ccc(Br)cc2)c([N+](=O)[O-])c1,"InChI=1S/C13H10BrN3O4/c14-10-3-1-9(2-4-10)8-15-12-6-5-11(16(18)19)7-13(12)17(20)21/h1-7,15H,8H2",pKaH1,-5.28,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, 4-bromo-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4843,CC(C)(C)NCc1ccccc1,"InChI=1S/C11H17N/c1-11(2,3)12-9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3",pKaH1,10.19,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4844,NCc1cccc(Cl)c1,"InChI=1S/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2",pKaH1,9.01,25,,O2,Approximate,B53,,,"benzylamine, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4844,NCc1cccc(Cl)c1,"InChI=1S/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2",pKaH1,8.99,25,,E3d,,L27,,,"benzylamine, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4844,NCc1cccc(Cl)c1,"InChI=1S/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2",pKaH1,9,25,,O,,L27,,,"benzylamine, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4845,NCc1ccc(Cl)cc1,"InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2",pKaH1,9.18,25,,E3d,,L27,,,"benzylamine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4845,NCc1ccc(Cl)cc1,"InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2",pKaH1,9.2,25,,O,,L27,,,"benzylamine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4845,NCc1ccc(Cl)cc1,"InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2",pKaH1,9.14,25,,O2,Approximate,B53,,,"benzylamine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4846,ClCCN(CCCl)Cc1ccc(Cl)cc1,"InChI=1S/C11H14Cl3N/c12-5-7-15(8-6-13)9-10-1-3-11(14)4-2-10/h1-4H,5-9H2",pKaH1,3.48,,,,,R5,,,"benzylamine, 4-chloro-N,N-bis(2-chloroethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4847,OCCN(CCO)Cc1ccc(Cl)cc1,"InChI=1S/C11H16ClNO2/c12-11-3-1-10(2-4-11)9-13(5-7-14)6-8-15/h1-4,14-15H,5-9H2",pKaH1,6.75,,,,,R5,,,"benzylamine, 4-chloro-N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4848,CN(C)Cc1cccc(Cl)c1,"InChI=1S/C9H12ClN/c1-11(2)7-8-4-3-5-9(10)6-8/h3-6H,7H2,1-2H3",pKaH1,8.67,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, 3-chloro-N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4849,CN(C)Cc1ccc(Cl)cc1,"InChI=1S/C9H12ClN/c1-11(2)7-8-3-5-9(10)6-4-8/h3-6H,7H2,1-2H3",pKaH1,8.83,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, 4-chloro-N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4850,O=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1,"InChI=1S/C13H10ClN3O4/c14-10-3-1-9(2-4-10)8-15-12-6-5-11(16(18)19)7-13(12)17(20)21/h1-7,15H,8H2",pKaH1,-5.29,25,In sulphuric acid solutions,O6,Uncertain,F8,,,"benzylamine, 4-chloro-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,sulphuric acid -perrin_supp4851,N#CC(N)c1ccccc1,"InChI=1S/C8H8N2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,10H2",pKaH1,4.4,20,C=0.1M,E3bg,Approximate,G18,,,"benzylamine, α-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4852,N#Cc1ccc(CN)cc1,"InChI=1S/C8H8N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5,9H2",pKaH1,8.52,25,,O2,Uncertain,B53,,,"benzylamine, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4853,N#Cc1cccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,"InChI=1S/C14H10N4O4/c15-8-10-2-1-3-11(6-10)9-16-13-5-4-12(17(19)20)7-14(13)18(21)22/h1-7,16H,9H2",pKaH1,-5.96,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, 3-cyano-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4854,N#Cc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,"InChI=1S/C14H10N4O4/c15-8-10-1-3-11(4-2-10)9-16-13-6-5-12(17(19)20)7-14(13)18(21)22/h1-7,16H,9H2",pKaH1,-6.1,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, 4-cyano-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4855,N#CCC(N)c1ccccc1,"InChI=1S/C9H10N2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9H,6,11H2",pKaH1,6.7,20,,E3bg,Approximate,G18,,,"benzylamine, α-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4856,CN1CCOC(CCN(Cc2ccccc2)CC2CCCCC2)C1,"InChI=1S/C21H34N2O/c1-22-14-15-24-21(18-22)12-13-23(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2,4-5,8-9,20-21H,3,6-7,10-18H2,1H3",pKaH1,4.85,25,,E,,S37,,,"benzylamine, N-cyclohexylmethyl-N-[2-(N-methyl)piperidinium]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4857,CN1CCOC(CCN(Cc2ccccc2)C2CCCCC2)C1,"InChI=1S/C20H32N2O/c1-21-14-15-23-20(17-21)12-13-22(19-10-6-3-7-11-19)16-18-8-4-2-5-9-18/h2,4-5,8-9,19-20H,3,6-7,10-17H2,1H3",pKaH1,5.38,25,,E,,S37,,,"benzylamine, N-cyclohexyl-N-[2-(N-methyl)piperidinium]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4858,CN(C)Cc1ccccc1,"InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3",pKaH1,9.03,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4859,CN(C)Cc1cccc([N+](=O)[O-])c1,"InChI=1S/C9H12N2O2/c1-10(2)7-8-4-3-5-9(6-8)11(12)13/h3-6H,7H2,1-2H3",pKaH1,8.2,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, N,N-dimethyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4860,CN(C)Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C9H12N2O2/c1-10(2)7-8-3-5-9(6-4-8)11(12)13/h3-6H,7H2,1-2H3",pKaH1,8.14,25,"I=0.2(NaCl) ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4861,O=[N+]([O-])c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1,"InChI=1S/C13H11N3O4/c17-15(18)11-6-7-12(13(8-11)16(19)20)14-9-10-4-2-1-3-5-10/h1-8,14H,9H2",pKaH1,-4.9,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4862,O=[N+]([O-])c1ccc(NCc2cccc(F)c2)c([N+](=O)[O-])c1,"InChI=1S/C13H10FN3O4/c14-10-3-1-2-9(6-10)8-15-12-5-4-11(16(18)19)7-13(12)17(20)21/h1-7,15H,8H2",pKaH1,-5.46,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-3-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4863,O=[N+]([O-])c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1,"InChI=1S/C13H10FN3O4/c14-10-3-1-9(2-4-10)8-15-12-6-5-11(16(18)19)7-13(12)17(20)21/h1-7,15H,8H2",pKaH1,-4.99,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4864,COc1cccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,"InChI=1S/C14H13N3O5/c1-22-12-4-2-3-10(7-12)9-15-13-6-5-11(16(18)19)8-14(13)17(20)21/h2-8,15H,9H2,1H3",pKaH1,-5.07,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4865,COc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,"InChI=1S/C14H13N3O5/c1-22-12-5-2-10(3-6-12)9-15-13-7-4-11(16(18)19)8-14(13)17(20)21/h2-8,15H,9H2,1H3",pKaH1,-4.51,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4866,Cc1cccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,"InChI=1S/C14H13N3O4/c1-10-3-2-4-11(7-10)9-15-13-6-5-12(16(18)19)8-14(13)17(20)21/h2-8,15H,9H2,1H3",pKaH1,-4.68,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4867,Cc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,"InChI=1S/C14H13N3O4/c1-10-2-4-11(5-3-10)9-15-13-7-6-12(16(18)19)8-14(13)17(20)21/h2-8,15H,9H2,1H3",pKaH1,-4.7,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4868,O=[N+]([O-])c1cccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,"InChI=1S/C13H10N4O6/c18-15(19)10-3-1-2-9(6-10)8-14-12-5-4-11(16(20)21)7-13(12)17(22)23/h1-7,14H,8H2",pKaH1,-6.05,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4869,O=[N+]([O-])c1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,"InChI=1S/C13H10N4O6/c18-15(19)10-3-1-9(2-4-10)8-14-12-6-5-11(16(20)21)7-13(12)17(22)23/h1-7,14H,8H2",pKaH1,-6.23,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4870,CCOc1ccc(CN(CCO)CCO)cc1,"InChI=1S/C13H21NO3/c1-2-17-13-5-3-12(4-6-13)11-14(7-9-15)8-10-16/h3-6,15-16H,2,7-11H2,1H3",pKaH1,7.6,,,,,R5,,,"benzylamine, 4-ethoxy-N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4871,NCc1cccc(F)c1,"InChI=1S/C7H8FN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2",pKaH1,9.04,25,,O2,Approximate,B53,,,"benzylamine, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4872,NCc1ccc(F)cc1,"InChI=1S/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2",pKaH1,9.3,25,,O2,Approximate,B53,,,"benzylamine, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4873,OCCN(CCO)Cc1ccccc1F,"InChI=1S/C11H16FNO2/c12-11-4-2-1-3-10(11)9-13(5-7-14)6-8-15/h1-4,14-15H,5-9H2",pKaH1,6.55,,,,,R4,,,"benzylamine, 2-fluoro-N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4874,OCCN(CCO)Cc1cccc(F)c1,"InChI=1S/C11H16FNO2/c12-11-3-1-2-10(8-11)9-13(4-6-14)5-7-15/h1-3,8,14-15H,4-7,9H2",pKaH1,6.5,,,,,R4,,,"benzylamine, 3-fluoro-N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4875,OCCN(CCO)Cc1ccc(F)cc1,"InChI=1S/C11H16FNO2/c12-11-3-1-10(2-4-11)9-13(5-7-14)6-8-15/h1-4,14-15H,5-9H2",pKaH1,6.8,,,,,R4,,,"benzylamine, 4-fluoro-N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4876,CN(C)Cc1ccc(F)cc1,"InChI=1S/C9H12FN/c1-11(2)7-8-3-5-9(10)6-4-8/h3-6H,7H2,1-2H3",pKaH1,8.94,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, 4-fluoro-N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4877,N=C(NO)C(N)c1ccccc1,"InChI=1S/C8H11N3O/c9-7(8(10)11-12)6-4-2-1-3-5-6/h1-5,7,12H,9H2,(H2,10,11)",pKaH1,7.15,20,,E3bg,Approximate,G18,,,"benzylamine, α-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4877,N=C(NO)C(N)c1ccccc1,"InChI=1S/C8H11N3O/c9-7(8(10)11-12)6-4-2-1-3-5-6/h1-5,7,12H,9H2,(H2,10,11)",pKaH2,2.3,20,,E3bg,Approximate,G18,,,"benzylamine, α-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4878,N=C(CC(N)c1ccccc1)NO,"InChI=1S/C9H13N3O/c10-8(6-9(11)12-13)7-4-2-1-3-5-7/h1-5,8,13H,6,10H2,(H2,11,12)",pKaH1,8,20,C=0.1M,E3bg,Approximate,G18,,,"benzylamine, α-[(N-hydroxy)amidino]methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4878,N=C(CC(N)c1ccccc1)NO,"InChI=1S/C9H13N3O/c10-8(6-9(11)12-13)7-4-2-1-3-5-7/h1-5,8,13H,6,10H2,(H2,11,12)",pKaH2,3.75,20,C=0.1M,E3bg,Approximate,G18,,,"benzylamine, α-[(N-hydroxy)amidino]methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4879,CC(C)NCc1ccccc1,"InChI=1S/C10H15N/c1-9(2)11-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3",pKaH1,9.69,25,"I=0.2(NaCl) ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4880,COc1cccc(CN)c1,"InChI=1S/C8H11NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3",pKaH1,9.29,25,,O2,Approximate,B53,,,"benzylamine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4881,COc1ccc(CN)cc1,"InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3",pKaH1,9.51,25,,O2,Approximate,B53,,,"benzylamine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4881,COc1ccc(CN)cc1,"InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3",pKaH1,9.56,25,,E3d,,L27,,,"benzylamine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4881,COc1ccc(CN)cc1,"InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3",pKaH1,9.5,25,,O,,L27,,,"benzylamine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4882,COc1cccc(CN(C)C)c1,"InChI=1S/C10H15NO/c1-11(2)8-9-5-4-6-10(7-9)12-3/h4-7H,8H2,1-3H3",pKaH1,9.04,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, 3-methoxy-N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4883,COc1ccc(CN(C)C)cc1,"InChI=1S/C10H15NO/c1-11(2)8-9-4-6-10(12-3)7-5-9/h4-7H,8H2,1-3H3",pKaH1,9.32,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, 4-methoxy-N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4884,CNCc1ccc(OC)cc1,"InChI=1S/C9H13NO/c1-10-7-8-3-5-9(11-2)6-4-8/h3-6,10H,7H2,1-2H3",pKaH1,9.97,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, 4-methoxy-N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4885,CNCc1ccccc1,"InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3",pKaH1,9.59,25,,E3d,,L27,,,"benzylamine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4885,CNCc1ccccc1,"InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3",pKaH1,9.56,25,,O,,L27,,,"benzylamine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4886,Cc1cccc(CN)c1,"InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3",pKaH1,9.45,25,,O2,Approximate,B53,,,"benzylamine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4887,Cc1ccc(CN)cc1,"InChI=1S/C8H11N/c1-7-2-4-8(6-9)5-3-7/h2-5H,6,9H2,1H3",pKaH1,9.54,25,,O2,Approximate,B53,,,"benzylamine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4888,CNCc1cccc([N+](=O)[O-])c1,"InChI=1S/C8H10N2O2/c1-9-6-7-3-2-4-8(5-7)10(11)12/h2-5,9H,6H2,1H3",pKaH1,8.77,25,,E3d,,L27,,,"benzylamine, N-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4889,CNCc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H10N2O2/c1-9-6-7-2-4-8(5-3-7)10(11)12/h2-5,9H,6H2,1H3",pKaH1,8.63,25,,E3d,,L27,,,"benzylamine, N-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4889,CNCc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H10N2O2/c1-9-6-7-2-4-8(5-3-7)10(11)12/h2-5,9H,6H2,1H3",pKaH1,8.54,25,,O,,L27,,,"benzylamine, N-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4890,NCc1cccc([N+](=O)[O-])c1,"InChI=1S/C7H8N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5,8H2",pKaH1,8.65,25,,O2,Approximate,B53,,,"benzylamine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4890,NCc1cccc([N+](=O)[O-])c1,"InChI=1S/C7H8N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5,8H2",pKaH1,8.52,25,,E3d,,L27,,,"benzylamine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4891,NCc1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H8N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5,8H2",pKaH1,8.5,25,,O2,Approximate,B53,,,"benzylamine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4891,NCc1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H8N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5,8H2",pKaH1,8.38,25,,E3d,,L27,,,"benzylamine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4891,NCc1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H8N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5,8H2",pKaH1,8.51,25,,O,,L27,,,"benzylamine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4892,Cc1ccc(CN(C)C)cc1,"InChI=1S/C10H15N/c1-9-4-6-10(7-5-9)8-11(2)3/h4-7H,8H2,1-3H3",pKaH1,9.22,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, N,N,4-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4893,CC(=O)c1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C14H13NO/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(15)9-7-13/h2-9H,15H2,1H3",pKaH1,3.98,25,,,,L29,,,"biphenyl, 4-acetyl-4'-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4894,Nc1ccc(-c2ccccc2)cc1,"InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2",pKaH1,4.24,,I=0,O,,T25,,,"biphenyl, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4895,COc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C13H13NO/c1-15-13-8-4-11(5-9-13)10-2-6-12(14)7-3-10/h2-9H,14H2,1H3",pKaH1,4.25,25,,,,L29,,,"biphenyl, 4-amino-4'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4896,Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C12H10N2O2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H,13H2",pKaH1,3.86,20,"I=0.01, ""practical” constant",O5,Approximate,B76b,,,"biphenyl, 4-amino-4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4896,Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C12H10N2O2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H,13H2",pKaH1,3.67,25,"I=0.01, ""practical” constant",,,L29,,,"biphenyl, 4-amino-4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4897,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21,"InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3",pKaH1,9.4,24,,Solubility,Uncertain,G29,,,"5H-Dibenzo[a,d]cycloheptane, 5-dimethylaminopropylidenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,24+1, -perrin_supp4898,Nc1ccc2c(c1)-c1ccccc1C2,"InChI=1S/C13H11N/c14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8H,7,14H2",pKaH1,4.68,25,"I=0.01, acetate buffers",O5,Approximate,D6,,,"fluorene, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4899,Cc1c(N)ccc2c1-c1ccccc1C2,"InChI=1S/C14H13N/c1-9-13(15)7-6-11-8-10-4-2-3-5-12(10)14(9)11/h2-7H,8,15H2,1H3",pKaH1,4.83,25,"I=0.01, acetate buffers",O5,Approximate,D6,,,"fluorene, 3-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4900,N=C(N)Cc1cccc2ccccc12,"InChI=1S/C12H12N2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H3,13,14)",pKaH1,11.31,25,,E3bg,Approximate,V11,,,"Naphthalene, 1-(amidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4901,Nc1cccc2ccccc12,"InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2",pKaH1,3.94,25,"C=2x10-4M, acetate buffers",O5,Approximate,F10,,,"Naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4901,Nc1cccc2ccccc12,"InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2",pKaH1,3.86,,"C=2x10-4M, acetate buffers",C,,L30,,,"Naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4901,Nc1cccc2ccccc12,"InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2",pKaH1,3.92,,"C=2x10-4M, acetate buffers",E,,L30,,,"Naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4901,Nc1cccc2ccccc12,"InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2",pKaH1,3.98,25,"C=2x10-4M, acetate buffers",O2,,K34,,,"Naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4902,Nc1ccc2ccccc2c1,"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",pKaH1,4.2,25,,O5,Approximate,F10,,,"Naphthalene, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4902,Nc1ccc2ccccc2c1,"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",pKaH1,4.16,25,,O2,,K34,,,"Naphthalene, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4903,Cc1cccc2c(N)ccc(C)c12,"InChI=1S/C12H13N/c1-8-4-3-5-10-11(13)7-6-9(2)12(8)10/h3-7H,13H2,1-2H3",pKaH1,4.42,25,,O5,Approximate,F10,,,"Naphthalene, 1-amino-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4904,Cc1cccc2cc(N)cc(C)c12,"InChI=1S/C12H13N/c1-8-4-3-5-10-7-11(13)6-9(2)12(8)10/h3-7H,13H2,1-2H3",pKaH1,4.27,25,,O5,Approximate,F10,,,"Naphthalene, 2-amino-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4905,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12,"InChI=1S/C10H7N3O4/c11-10-7-4-2-1-3-6(7)8(12(14)15)5-9(10)13(16)17/h1-5H,11H2",pKaH1,-6.5,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"Naphthalene, 1-amino-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2,HClO4 -perrin_supp4906,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12,"InChI=1S/C12H11N3O4/c1-13(2)12-9-6-4-3-5-8(9)10(14(16)17)7-11(12)15(18)19/h3-7H,1-2H3",pKaH1,-2.59,26,"Special scale for tertiary amines in aq., H2SO4 solution",O6,Uncertain,A51,,,"Naphthalene, 1-amino-N,N-dimethyl-2,4-dinitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,26+2,H2SO4 -perrin_supp4906,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12,"InChI=1S/C12H11N3O4/c1-13(2)12-9-6-4-3-5-8(9)10(14(16)17)7-11(12)15(18)19/h3-7H,1-2H3",pKaH1,-2.51,20,Corrected for effect of medium on spectra,O6,Uncertain,G28,,,"Naphthalene, 1-amino-N,N-dimethyl-2,4-dinitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4907,NCC(O)c1ccc2ccccc2c1,"InChI=1S/C12H13NO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12,14H,8,13H2",pKaH1,8.47,25,No details,,Uncertain,M3a,,,"Naphthalene, 2-(2-amino-1-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4908,Cc1ccc(N)c2ccccc12,"InChI=1S/C11H11N/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h2-7H,12H2,1H3",pKaH1,4.37,25,,O5,Approximate,F10,,,"Naphthalene, 1-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4909,Cc1cc(N)cc2ccccc12,"InChI=1S/C11H11N/c1-8-6-10(12)7-9-4-2-3-5-11(8)9/h2-7H,12H2,1H3",pKaH1,4.31,25,,O5,Approximate,F10,,,"Naphthalene, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4910,CS(=O)(=O)c1cc(N)c2ccccc2c1,"InChI=1S/C11H11NO2S/c1-15(13,14)9-6-8-4-2-3-5-10(8)11(12)7-9/h2-7H,12H2,1H3",pKaH1,2.04,25,,O2,,K34,,,"Naphthalene, 1-amino-3-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4911,CS(=O)(=O)c1ccc(N)c2ccccc12,"InChI=1S/C11H11NO2S/c1-15(13,14)11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,12H2,1H3",pKaH1,0.8,25,,O2,,K34,,,"Naphthalene, 1-amino-4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4912,CS(=O)(=O)c1cccc2c(N)cccc12,"InChI=1S/C11H11NO2S/c1-15(13,14)11-7-3-4-8-9(11)5-2-6-10(8)12/h2-7H,12H2,1H3",pKaH1,2.77,25,,O2,,K34,,,"Naphthalene, 1-amino-5-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4913,CS(=O)(=O)c1ccc2c(N)cccc2c1,"InChI=1S/C11H11NO2S/c1-15(13,14)9-5-6-10-8(7-9)3-2-4-11(10)12/h2-7H,12H2,1H3",pKaH1,2.97,25,,O2,,K34,,,"Naphthalene, 1-amino-6-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4914,CS(=O)(=O)c1ccc2cccc(N)c2c1,"InChI=1S/C11H11NO2S/c1-15(13,14)9-6-5-8-3-2-4-11(12)10(8)7-9/h2-7H,12H2,1H3",pKaH1,2.71,25,,O2,,K34,,,"Naphthalene, 1-amino-7-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4915,CS(=O)(=O)c1cccc2cccc(N)c12,"InChI=1S/C11H11NO2S/c1-15(13,14)10-7-3-5-8-4-2-6-9(12)11(8)10/h2-7H,12H2,1H3",pKaH1,2.06,25,,O2,,K34,,,"Naphthalene, 1-amino-8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4916,CS(=O)(=O)c1c(N)ccc2ccccc12,"InChI=1S/C11H11NO2S/c1-15(13,14)11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,12H2,1H3",pKaH1,-0.55,25,,O2,,K34,,,"Naphthalene, 2-amino-1-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4917,CS(=O)(=O)c1cc(N)cc2ccccc12,"InChI=1S/C11H11NO2S/c1-15(13,14)11-7-9(12)6-8-4-2-3-5-10(8)11/h2-7H,12H2,1H3",pKaH1,2.61,25,,O2,,K34,,,"Naphthalene, 2-amino-4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4918,CS(=O)(=O)c1cccc2cc(N)ccc12,"InChI=1S/C11H11NO2S/c1-15(13,14)11-4-2-3-8-7-9(12)5-6-10(8)11/h2-7H,12H2,1H3",pKaH1,3.07,25,,O2,,K34,,,"Naphthalene, 2-amino-5-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4919,CS(=O)(=O)c1ccc2cc(N)ccc2c1,"InChI=1S/C11H11NO2S/c1-15(13,14)11-5-3-8-6-10(12)4-2-9(8)7-11/h2-7H,12H2,1H3",pKaH1,2.77,25,,O2,,K34,,,"Naphthalene, 2-amino-6-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4920,CS(=O)(=O)c1ccc2ccc(N)cc2c1,"InChI=1S/C11H11NO2S/c1-15(13,14)11-5-3-8-2-4-10(12)6-9(8)7-11/h2-7H,12H2,1H3",pKaH1,3.12,25,,O2,,K34,,,"Naphthalene, 2-amino-7-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4921,CS(=O)(=O)c1cccc2ccc(N)cc12,"InChI=1S/C11H11NO2S/c1-15(13,14)11-4-2-3-8-5-6-9(12)7-10(8)11/h2-7H,12H2,1H3",pKaH1,2.7,25,,O2,,K34,,,"Naphthalene, 2-amino-8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4922,ClCCN(CCCl)Cc1ccc2ccccc2c1,"InChI=1S/C15H17Cl2N/c16-7-9-18(10-8-17)12-13-5-6-14-3-1-2-4-15(14)11-13/h1-6,11H,7-10,12H2",pKaH1,3.32,,,,,R5,,,"Naphthalene, 2-[N,N-bis(2-chloro)ethyl]aminomethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4923,ClCCN(CCCl)Cc1ccc2c(c1)CCCC2,"InChI=1S/C15H21Cl2N/c16-7-9-18(10-8-17)12-13-5-6-14-3-1-2-4-15(14)11-13/h5-6,11H,1-4,7-10,12H2",pKaH1,4.2,,,,,R5,,,"Naphthalene, 6-[N,N-bis(2-chloro)ethyl]aminomethyl-1,2,3,4-tetrahydro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4924,CN(C)c1cccc2cccc(N(C)C)c12,"InChI=1S/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3",pKaH1,12.34,,"For pk2, half-protonation in 86% H2SO4",,Uncertain,A27,,,"Naphthalene, 1,8-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4924,CN(C)c1cccc2cccc(N(C)C)c12,"InChI=1S/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3",pKaH2,-10.5,,"For pk2, half-protonation in 86% H2SO4",,Uncertain,A27,,,"Naphthalene, 1,8-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp4925,CNc1cccc2cccc(NC)c12,"InChI=1S/C12H14N2/c1-13-10-7-3-5-9-6-4-8-11(14-2)12(9)10/h3-8,13-14H,1-2H3",pKaH1,5.61,,No details,,Uncertain,A27,,,"Naphthalene, 1,8-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4926,Nc1ccc2ccccc2c1N,"InChI=1S/C10H10N2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H,11-12H2",pKaH1,4.76,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"Naphthalene, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+1,aq. ethanol -perrin_supp4927,Nc1cccc2cccc(N)c12,"InChI=1S/C10H10N2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,11-12H2",pKaH1,4.44,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"Naphthalene, 1,8-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+1,aq. ethanol -perrin_supp4927,Nc1cccc2cccc(N)c12,"InChI=1S/C10H10N2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,11-12H2",pKaH1,4.61,,No details,,Uncertain,A27,,,"Naphthalene, 1,8-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4929,CNc1cccc2cccc(N(C)C)c12,"InChI=1S/C13H16N2/c1-14-11-8-4-6-10-7-5-9-12(13(10)11)15(2)3/h4-9,14H,1-3H3",pKaH1,6.43,,No details,,Uncertain,A27,,,"Naphthalene, 1-dimethylamino-8-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4930,CC(C)NCC(O)c1ccc2ccccc2c1,"InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3",pKaH1,9.51,25,No details,E3bg,Approximate,V14,,,"Naphthalene, 2-(1-hydroxy-2-isopropylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4930,CC(C)NCC(O)c1ccc2ccccc2c1,"InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3",pKaH1,9.3,25,I=0,E,,H16,,,"Naphthalene, 2-(1-hydroxy-2-isopropylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4930,CC(C)NCC(O)c1ccc2ccccc2c1,"InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3",pKaH1,9.42,,No details,,Uncertain,M3a,,,"Naphthalene, 2-(1-hydroxy-2-isopropylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4931,CC(C)NCC(O)Cc1cccc2ccccc12,"InChI=1S/C16H21NO/c1-12(2)17-11-15(18)10-14-8-5-7-13-6-3-4-9-16(13)14/h3-9,12,15,17-18H,10-11H2,1-2H3",pKaH1,9.45,25,No details,,Uncertain,M3a,,,"Naphthalene, 1-(2-hydroxy-3-isopropylamino)propyloxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4932,CC(C)NC(=N)Cc1cccc2ccccc12,"InChI=1S/C15H18N2/c1-11(2)17-15(16)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,11H,10H2,1-2H3,(H2,16,17)",pKaH1,11.7,25,,E3bg,Approximate,V11,,,"Naphthalene, 1-(N-isopropyl)amidinomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4933,CC(C)NCC(=O)c1ccc2ccccc2c1,"InChI=1S/C15H17NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,16H,10H2,1-2H3",pKaH1,8.72,25,No details,,Uncertain,M3a,,,"Naphthalene, 2-(isopropylaminomethylcarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4934,CCCNC(=N)Cc1cccc2ccccc12,"InChI=1S/C15H18N2/c1-2-10-17-15(16)11-13-8-5-7-12-6-3-4-9-14(12)13/h3-9H,2,10-11H2,1H3,(H2,16,17)",pKaH1,11.64,25,,E3bg,Approximate,V11,,,"Naphthalene, 1-(N-n-propyl)amidinomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4935,OCCN(CCO)CCc1ccc2c(c1)CCCC2,"InChI=1S/C16H25NO2/c18-11-9-17(10-12-19)8-7-14-5-6-15-3-1-2-4-16(15)13-14/h5-6,13,18-19H,1-4,7-12H2",pKaH1,7.3,,,,,R5,,,"Naphthalene, 1,2,3,4-tetrahydro-6-[N,N-bis(2-hydroxyethyl)]aminoethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4936,CC(C)NCC(O)c1ccc2c(c1)CCCC2,"InChI=1S/C15H23NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h7-9,11,15-17H,3-6,10H2,1-2H3",pKaH1,9.26,25,,E3bg,Approximate,V14,,,"Naphthalene, 5,6,7.8-tetrahydro-2-(1-hydroxy-2-isopropylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4937,CNCC(O)c1ccc2c(c1)CCCC2,"InChI=1S/C13H19NO/c1-14-9-13(15)12-7-6-10-4-2-3-5-11(10)8-12/h6-8,13-15H,2-5,9H2,1H3",pKaH1,9.16,25,,E3bg,Approximate,V14,,,"Naphthalene, 5,6,7.8-tetrahydro-2-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4939,Nc1cc2ccc1CCc1ccc(cc1)CC2,"InChI=1S/C16H17N/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9,17H2",pKaH1,4.43,25,"In 5% methanol-water, C=10-5M",O5,Uncertain,N22,,,"[2.2]Paracyclophane, 4-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,,5% methanol-water -perrin_supp4940,Nc1ccc(C=Cc2ccccc2)cc1,"InChI=1S/C14H13N/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H,15H2",pKaH1,4.18,25,,,,L29,,,"stilbene, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4941,Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C14H12N2O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(17)18/h1-10H,15H2",pKaH1,3.8,25,,,,L29,,,"stilbene, 4-amino-4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4942,Nc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C19H17NO/c20-18-13-11-17(12-14-18)19(21,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,21H,20H2",pKaH(nitrogen),4.4,25,"pK for proton addition to nitrogen, extrapolation from EtOH/H2O mixtures",E3bg,Uncertain,R10,,,"triphenylcarbinol, 4-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4942,Nc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C19H17NO/c20-18-13-11-17(12-14-18)19(21,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,21H,20H2",pKaH(carbonium),2.61,25,"pK for carbonium ion formation, extrapolation from EtOH/H2O mixtures",E3bg,Uncertain,R10,,,"triphenylcarbinol, 4-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4943,CCN(CC)c1cccc(C(O)(c2ccccc2)c2ccccc2)c1,"InChI=1S/C23H25NO/c1-3-24(4-2)22-17-11-16-21(18-22)23(25,19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-18,25H,3-4H2,1-2H3",pKaH(nitrogen),6.48,25,"pK for proton addition to nitrogen, extrapolation from EtOH/H2O mixtures",E3bg,Uncertain,R10,,,"triphenylcarbinol, 3-diethylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4943,CCN(CC)c1cccc(C(O)(c2ccccc2)c2ccccc2)c1,"InChI=1S/C23H25NO/c1-3-24(4-2)22-17-11-16-21(18-22)23(25,19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-18,25H,3-4H2,1-2H3",pKaH(carbonium),4.78,25,"pK for carbonium ion formation, extrapolation from EtOH/H2O mixtures",E3bg,Uncertain,R10,,,"triphenylcarbinol, 3-diethylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4944,CC(C)N(c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1)C(C)C,"InChI=1S/C25H29NO/c1-19(2)26(20(3)4)24-17-15-23(16-18-24)25(27,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-20,27H,1-4H3",pKaH1,8.17,25,"pK for proton addition to nitrogen, extrapolation from EtOH/H2O mixtures",E3bg,Uncertain,R10,,,"triphenylcarbinol, 4-diisopropylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4945,CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C21H21NO/c1-22(2)20-15-13-19(14-16-20)21(23,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,23H,1-2H3",pKaH1,4.82,20,"pK for proton addition to nitrogen, extrapolation from EtOH/H2O mixtures",E3bg,Uncertain,R10,,,"triphenylcarbinol, 4-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4945,CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C21H21NO/c1-22(2)20-15-13-19(14-16-20)21(23,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,23H,1-2H3",pKaH1,3.56,20,"pK for carbonium ion formation, extrapolation from EtOH/H2O mixtures",E3bg,Uncertain,R10,,,"triphenylcarbinol, 4-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4945,CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C21H21NO/c1-22(2)20-15-13-19(14-16-20)21(23,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,23H,1-2H3",pKaH1,4.82,25,"pK for proton addition to nitrogen, extrapolation from EtOH/H2O mixtures",E3bg,Uncertain,R10,,,"triphenylcarbinol, 4-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4945,CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C21H21NO/c1-22(2)20-15-13-19(14-16-20)21(23,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,23H,1-2H3",pKaH1,3.54,25,"pK for carbonium ion formation, extrapolation from EtOH/H2O mixtures",E3bg,Uncertain,R10,,,"triphenylcarbinol, 4-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4946,Nc1ccccc(O)c1=O,"InChI=1S/C7H7NO2/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H3,8,9,10)",pKaH1,1.59,20,In aq. HCl solutions,O6,Approximate,S22,,,"tropolone, 3-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp4947,Nc1cccc(O)c(=O)c1,"InChI=1S/C7H7NO2/c8-5-2-1-3-6(9)7(10)4-5/h1-4H,8H2,(H,9,10)",pKaH1,2.04,20,,O5,Approximate,S22,,,"tropolone, 4-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4948,Nc1ccc(O)c(=O)cc1,"InChI=1S/C7H7NO2/c8-5-1-3-6(9)7(10)4-2-5/h1-4H,8H2,(H,9,10)",pKaH1,2.62,20,,O5,Approximate,S22,,,"tropolone, 5-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4949,Nc1cccccc1=O,"InChI=1S/C7H7NO/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H2,8,9)",pKaH1,2.24,20,,O5,Approximate,S22,,,"tropone, 2-amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4950,Nc1ccccc(=O)c1,"InChI=1S/C7H7NO/c8-6-3-1-2-4-7(9)5-6/h1-5H,8H2",pKaH1,3.33,20,,O5,Approximate,S22,,,"tropone, 3-amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4951,Nc1cccc(=O)cc1,"InChI=1S/C7H7NO/c8-6-2-1-3-7(9)5-4-6/h1-5H,8H2",pKaH1,3.61,20,,O5,Approximate,S22,,,"tropone, 4-amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4952,COc1ccccc(N)c1=O,"InChI=1S/C8H9NO2/c1-11-7-5-3-2-4-6(9)8(7)10/h2-5H,1H3,(H2,9,10)",pKaH1,2.39,20,,O5,Approximate,S22,,,"tropone, 2-amino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4953,COc1c(N)ccccc1=O,"InChI=1S/C8H9NO2/c1-11-8-6(9)4-2-3-5-7(8)10/h2-5H,9H2,1H3",pKaH1,2.89,20,,O5,Approximate,S22,,,"tropone, 3-amino-2-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4954,COc1cccc(N)cc1=O,"InChI=1S/C8H9NO2/c1-11-8-4-2-3-6(9)5-7(8)10/h2-5H,9H2,1H3",pKaH1,3.08,20,,O5,Approximate,S22,,,"tropone, 3-amino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4955,COc1cc(N)cccc1=O,"InChI=1S/C8H9NO2/c1-11-8-5-6(9)3-2-4-7(8)10/h2-5H,9H2,1H3",pKaH1,3.53,20,,O5,Approximate,S22,,,"tropone, 4-amino-2-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4956,COc1ccc(N)ccc1=O,"InChI=1S/C8H9NO2/c1-11-8-5-3-6(9)2-4-7(8)10/h2-5H,9H2,1H3",pKaH1,3.42,20,,O5,Approximate,S22,,,"tropone, 4-amino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4957,C1CCCNCC1,"InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2",pKaH1,10.93,30,,E3b,Uncertain,H13,,,"azepine, hexahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4958,CN1CCCCCC1,"InChI=1S/C7H15N/c1-8-6-4-2-3-5-7-8/h2-7H2,1H3",pKaH1,10.3,30,,E3b,Uncertain,H13,,,"azepine, hexahydro-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4959,NCCNCC1CCCO1,"InChI=1S/C7H16N2O/c8-3-4-9-6-7-2-1-5-10-7/h7,9H,1-6,8H2",pKaH1,9.9,25,"I=0.1(KCl), “mixed” constants",E3bg,Approximate,K36,,,"furan, 2-(2-aminoethylaminomethyl)-2,3,4,5-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4959,NCCNCC1CCCO1,"InChI=1S/C7H16N2O/c8-3-4-9-6-7-2-1-5-10-7/h7,9H,1-6,8H2",pKaH2,6.73,25,"I=0.1(KCl), “mixed” constants",E3bg,Approximate,K36,,,"furan, 2-(2-aminoethylaminomethyl)-2,3,4,5-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4960,C1COC(CNCCNC2CCCO2)C1,"InChI=1S/C11H22N2O2/c1-3-10(14-7-1)9-12-5-6-13-11-4-2-8-15-11/h10-13H,1-9H2",pKaH1,9.22,25,"I=0.1(KCl), “mixed” constants",E3bg,Approximate,K36,,,"furan, 2,3,4,5-tetrahydro- 2-[2-(2,3,4,5-tetrahydrofuryl)aminoethylaminomethyl]-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4960,C1COC(CNCCNC2CCCO2)C1,"InChI=1S/C11H22N2O2/c1-3-10(14-7-1)9-12-5-6-13-11-4-2-8-15-11/h10-13H,1-9H2",pKaH2,6.23,25,"I=0.1(KCl), “mixed” constants",E3bg,Approximate,K36,,,"furan, 2,3,4,5-tetrahydro- 2-[2-(2,3,4,5-tetrahydrofuryl)aminoethylaminomethyl]-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4961,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.2,25,"I=0.2(NaCl), “mixed” constant",E3bg,Approximate,R22a,, Other measurements: L2a,Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4962,C=C(C)C(=O)OCCN1CCCCC1,"InChI=1S/C11H19NO2/c1-10(2)11(13)14-9-8-12-6-4-3-5-7-12/h1,3-9H2,2H3",pKaH1,8.35,25,I=0.005-0.1(KCl),E3bg,Approximate,T31,,,"piperidine, 1-(2-allylcarbonyloxy)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp4963,NCCC1CCCCN1,"InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2",pKaH1,10.78,10,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4963,NCCC1CCCCN1,"InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2",pKaH2,8.79,10,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4963,NCCC1CCCCN1,"InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2",pKaH1,10.37,20,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4963,NCCC1CCCCN1,"InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2",pKaH2,8.33,20,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4963,NCCC1CCCCN1,"InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2",pKaH1,10.1,30,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4963,NCCC1CCCCN1,"InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2",pKaH2,8.07,30,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4963,NCCC1CCCCN1,"InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2",pKaH1,9.87,40,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4963,NCCC1CCCCN1,"InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2",pKaH2,7.81,40,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4964,NCC1CCCCN1,"InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2",pKaH1,9.97,10,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4964,NCC1CCCCN1,"InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2",pKaH2,6.54,10,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4964,NCC1CCCCN1,"InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2",pKaH1,9.7,20,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4964,NCC1CCCCN1,"InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2",pKaH2,6.33,20,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4964,NCC1CCCCN1,"InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2",pKaH1,9.46,30,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4964,NCC1CCCCN1,"InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2",pKaH2,6.12,30,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4964,NCC1CCCCN1,"InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2",pKaH1,9.21,40,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4964,NCC1CCCCN1,"InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2",pKaH2,5.77,40,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4965,O=C(O)CN1CCCCC1,"InChI=1S/C7H13NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-6H2,(H,9,10)",pKaH1,1.98,25,C=0.02M,E3bg,Approximate,R9,,,"piperidine, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4965,O=C(O)CN1CCCCC1,"InChI=1S/C7H13NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-6H2,(H,9,10)",pKa1,10.2,25,C=0.02M,E3bg,Approximate,R9,,,"piperidine, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp4965,O=C(O)CN1CCCCC1,"InChI=1S/C7H13NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-6H2,(H,9,10)",pKaH1,2.13,20,"I=0.1(KCl), ""mixed"" constants",E3bh,Approximate,I5,,,"piperidine, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4965,O=C(O)CN1CCCCC1,"InChI=1S/C7H13NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-6H2,(H,9,10)",pKa1,10.25,20,"I=0.1(KCl), ""mixed"" constants",E3bh,Approximate,I5,,,"piperidine, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp4966,O=C(O)C1CCCC(C(=O)O)N1,"InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)",pKaH1,2.54,25,"I=0.1(KNO3), C=0.0025M, concentration constants",E3bg,,T16,,,"piperidine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4966,O=C(O)C1CCCC(C(=O)O)N1,"InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)",pKa1,10.12,25,"I=0.1(KNO3), C=0.0025M, concentration constants",E3bg,,T16,,,"piperidine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp4966,O=C(O)C1CCCC(C(=O)O)N1,"InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)",pKaH1,2.87,30,“Mixed” constants,E3bg,Uncertain,T17,,,"piperidine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4966,O=C(O)C1CCCC(C(=O)O)N1,"InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)",pKa1,9.92,30,“Mixed” constants,E3bg,Uncertain,T17,,,"piperidine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp4967,CC1(C)CC(O)CC(C)(C)N1O,"InChI=1S/C9H19NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11-12H,5-6H2,1-4H3",pKaH1,6.1,,,E,,R28,,,"piperidine, 1,4-dihydroxy-2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4969,CC1CCCN(C)C1,"InChI=1S/C7H15N/c1-7-4-3-5-8(2)6-7/h7H,3-6H2,1-2H3",pKaH1,10.02,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4970,CC1CCN(C)CC1,"InChI=1S/C7H15N/c1-7-3-5-8(2)6-4-7/h7H,3-6H2,1-2H3",pKaH1,10.05,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4971a,C[C@@H]1NCC[C@@H](C1)C,"InChI=1S/C7H15N/c1-6-3-4-8-7(2)5-6/h6-8H,3-5H2,1-2H3/t6-,7-/m0/s1",pKaH1,10.73,25,cis-isomer C=0.005M; value probably low,E3bg,Uncertain,L2a,,,"piperidine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4971b,C[C@@H]1NCC[C@H](C1)C,"InChI=1S/C7H15N/c1-6-3-4-8-7(2)5-6/h6-8H,3-5H2,1-2H3/t6-,7+/m1/s1",pKaH1,10.67,25,trans-isomer C=0.005M; value probably low,E3bg,Uncertain,L2a,,,"piperidine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4973,CC1(C)CCCNC1,"InChI=1S/C7H15N/c1-7(2)4-3-5-8-6-7/h8H,3-6H2,1-2H3",pKaH1,10.38,30,,E3b,Uncertain,H13,,,"piperidine, 3,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4974,C=C1CCN(C)C(C)C1,"InChI=1S/C8H15N/c1-7-4-5-9(3)8(2)6-7/h8H,1,4-6H2,2-3H3",pKaH1,9.25,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,2-dimethyl-4-methylene-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4975,C=C1CCN(C)CC1C,"InChI=1S/C8H15N/c1-7-4-5-9(3)6-8(7)2/h8H,1,4-6H2,2-3H3",pKaH1,9.09,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,3-dimethyl-4-methylene-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4976,O=[N+]([O-])c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,"InChI=1S/C11H13N3O4/c15-13(16)9-4-5-10(11(8-9)14(17)18)12-6-2-1-3-7-12/h4-5,8H,1-3,6-7H2",pKaH1,-0.38,26,"special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"piperidine, N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,26+2,H2SO4 -perrin_supp4978,CCC1CCNCC1,"InChI=1S/C7H15N/c1-2-7-3-5-8-6-4-7/h7-8H,2-6H2,1H3",pKaH1,10.89,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4980,CCN1CCCC(C)C1,"InChI=1S/C8H17N/c1-3-9-6-4-5-8(2)7-9/h8H,3-7H2,1-2H3",pKaH1,10.33,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4981,CCN1CCC(C)CC1,"InChI=1S/C8H17N/c1-3-9-6-4-8(2)5-7-9/h8H,3-7H2,1-2H3",pKaH1,10.28,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1-ethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4982,OC(c1ccccc1)C1CCCCN1,"InChI=1S/C12H17NO/c14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-3,6-7,11-14H,4-5,8-9H2",pKaH(erythro),9.57,25,"I=0.02-0.32, erythro isomer",E3bg,Approximate,T21,,,"piperidine, 2-(C-hydroxy-C-phenyl)methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4982,OC(c1ccccc1)C1CCCCN1,"InChI=1S/C12H17NO/c14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-3,6-7,11-14H,4-5,8-9H2",pKaH(threo),9.77,25,"I=0.02-0.32, threo isomer",E3bg,Approximate,T21,,,"piperidine, 2-(C-hydroxy-C-phenyl)methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp4983,CC1(C)CC(O)CC(C)(C)N1,"InChI=1S/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3",pKaH1,10.05,,,E,,R28,,,"piperidine, 4-hydroxy-2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4984,CC1(C)CC(=O)CC(C)(C)N1O,"InChI=1S/C9H17NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h12H,5-6H2,1-4H3",pKaH1,4.3,,,E,,R28,,,"piperidine, 1-hydroxy-2,2,6,6-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4985,CC(C)CN1CCCCC1,"InChI=1S/C9H19N/c1-9(2)8-10-6-4-3-5-7-10/h9H,3-8H2,1-2H3",pKaH1,10.44,25,,E3bg,Uncertain,S48,,,"piperidine, 1-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4986,CC(C)C1CCCNC1,"InChI=1S/C8H17N/c1-7(2)8-4-3-5-9-6-8/h7-9H,3-6H2,1-2H3",pKaH1,10.75,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4987,CC(C)C1CCNCC1,"InChI=1S/C8H17N/c1-7(2)8-3-5-9-6-4-8/h7-9H,3-6H2,1-2H3",pKaH1,10.85,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4988,CC(C)=C1CCCNC1,"InChI=1S/C8H15N/c1-7(2)8-4-3-5-9-6-8/h9H,3-6H2,1-2H3",pKaH1,10.47,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 3-isopropylidene-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4989,CN1CCCCC1,"InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3",pKaH1,10.38,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,, Other measurements: L2a,"piperidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4991,CC1CCNCC1,"InChI=1S/C6H13N/c1-6-2-4-7-5-3-6/h6-7H,2-5H2,1H3",pKaH1,10.78,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp4992,C=C(C)CC(=O)OC(C)N1CCCCC1,"InChI=1S/C12H21NO2/c1-10(2)9-12(14)15-11(3)13-7-5-4-6-8-13/h11H,1,4-9H2,2-3H3",pKaH1,8.37,25,I=0.005-0.1(KCl),E3bg,Approximate,T31,,,"piperidine, 1-(2-methylallylcarbonyloxy)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4993,C=C1CCCN(C)C1,"InChI=1S/C7H13N/c1-7-4-3-5-8(2)6-7/h1,3-6H2,2H3",pKaH1,9.31,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1-methyl-3-methylene-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4994,C=C1CCN(C)CC1,"InChI=1S/C7H13N/c1-7-3-5-8(2)6-4-7/h1,3-6H2,2H3",pKaH1,9.03,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1-methyl-4-methylene-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4995,CC(C)=CN1CCCCC1,"InChI=1S/C9H17N/c1-9(2)8-10-6-4-3-5-7-10/h8H,3-7H2,1-2H3",pKaH1,8.35,25,Initial pH at half-neutralisation,"E,g",Uncertain,S48,,,"piperidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4995,CC(C)=CN1CCCCC1,"InChI=1S/C9H17N/c1-9(2)8-10-6-4-3-5-7-10/h8H,3-7H2,1-2H3",pKaH1,8.35,25,"From absorbance changes in borax buffers, I=0.1",KIN,Uncertain,S47,,,"piperidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4995,CC(C)=CN1CCCCC1,"InChI=1S/C9H17N/c1-9(2)8-10-6-4-3-5-7-10/h8H,3-7H2,1-2H3",pKaH1,8.35,39.6,"From absorbance changes in borax buffers, I=0.1",KIN,Uncertain,S47,,,"piperidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4995,CC(C)=CN1CCCCC1,"InChI=1S/C9H17N/c1-9(2)8-10-6-4-3-5-7-10/h8H,3-7H2,1-2H3",pKaH1,8.5,50.2,"From absorbance changes in borax buffers, I=0.1",KIN,Uncertain,S47,,,"piperidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4996,CN1CC(C)(C)CC(C)(C)C1,"InChI=1S/C10H21N/c1-9(2)6-10(3,4)8-11(5)7-9/h6-8H2,1-5H3",pKaH1,9.43,30,,E3b,Uncertain,H13,,,"piperidine, 1,3,3,5,5-pentamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4997,CC1(C)CNCC(C)(C)C1,"InChI=1S/C9H19N/c1-8(2)5-9(3,4)7-10-6-8/h10H,5-7H2,1-4H3",pKaH1,10.1,30,,E3b,Uncertain,H13,,,"piperidine, 3,3,5,5-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp4998,CC1(C)CC(=O)CC(C)(C)N1,"InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3",pKaH1,7.9,,,E,,R28,,,"piperidine, 2,2,6,6-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp4999a,CN1[C@H](C[C@H](CC1)C)C,"InChI=1S/C8H17N/c1-7-4-5-9(3)8(2)6-7/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1",pKaH1,10.09,25,"cis-isomer, C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp4999b,CN1[C@H](C[C@@H](CC1)C)C,"InChI=1S/C8H17N/c1-7-4-5-9(3)8(2)6-7/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1",pKaH1,10.37,25,"trans-isomer C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp5000a,CN1[C@H](CCC[C@H]1C)C,"InChI=1S/C8H17N/c1-7-5-4-6-8(2)9(7)3/h7-8H,4-6H2,1-3H3/t7-,8+",pKaH1,10.49,25,"cis-isomer, C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,2,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5000b,CN1[C@H](CCC[C@@H]1C)C,"InChI=1S/C8H17N/c1-7-5-4-6-8(2)9(7)3/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1",pKaH1,10.64,25,"trans-isomer, C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,2,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5001,CN1CCCC(C)(C)C1,"InChI=1S/C8H17N/c1-8(2)5-4-6-9(3)7-8/h4-7H2,1-3H3",pKaH1,9.77,30,,H13,Uncertain,E3b,,,"piperidine, 1,3,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5002a,CN1C[C@H](C[C@H](C1)C)C,"InChI=1S/C8H17N/c1-7-4-8(2)6-9(3)5-7/h7-8H,4-6H2,1-3H3/t7-,8+",pKaH1,10,25,"cis-isomer, C=0.005M. value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5002b,CN1C[C@H](C[C@@H](C1)C)C,"InChI=1S/C8H17N/c1-7-4-8(2)6-9(3)5-7/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1",pKaH1,9.99,25,"trans-isomer, C=0.005M. value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.426,5,"C=2x10-4M, I~10-4",O5,Reliable,G30,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.374,10,"C=2x10-4M, I~10-4",O5,Reliable,G30,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.322,15,"C=2x10-4M, I~10-4",O5,Reliable,G30,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.278,20,"C=2x10-4M, I~10-4",O5,Reliable,G30,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.229,25,"C=2x10-4M, I~10-4",O5,Reliable,G30,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.186,30,"C=2x10-4M, I~10-4",O5,Reliable,G30,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.123,35,"C=2x10-4M, I~10-4",O5,Reliable,G30,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.065,40,"C=2x10-4M, I~10-4",O5,Reliable,G30,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.003,45,"C=2x10-4M, I~10-4",O5,Reliable,G30,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,4.94,50,"C=2x10-4M, I~10-4",O5,Reliable,G30,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.27,20,I=0.001 (KCl) C~10-4M,O5,Approximate,P16,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.11,30,I=0.001 (KCl) C~10-4M,O5,Approximate,P16,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,4.99,40,I=0.001 (KCl) C~10-4M,O5,Approximate,P16,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,4.89,50,I=0.001 (KCl) C~10-4M,O5,Approximate,P16,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.21,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.266,20,I=0.005 to 0.025,E3bg,Reliable,P38,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.198,25,I=0.005 to 0.025,E3bg,Reliable,P38,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.42,5.5,I=0.02,E3bg,Approximate,B43,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.27,20.1,I=0.02,E3bg,Approximate,B43,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.21,25.1,I=0.02,E3bg,Approximate,B43,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.11,35.1,I=0.02,E3bg,Approximate,B43,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,4.87,65.1,I=0.02,E3bg,Approximate,B43,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.54,5.5,For [2H5]pyridine in H2O,E3bg,Approximate,B43,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.38,20.1,For [2H5]pyridine in H2O,E3bg,Approximate,B43,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.33,25.1,For [2H5]pyridine in H2O,E3bg,Approximate,B43,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.21,35.1,For [2H5]pyridine in H2O,E3bg,Approximate,B43,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,4.95,65.1,For [2H5]pyridine in H2O,E3bg,Approximate,B43,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.96,5.5,For pyridine in D2O,E3bg,Approximate,B43,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.78,20.1,For pyridine in D2O,E3bg,Approximate,B43,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.72,25.1,For pyridine in D2O,E3bg,Approximate,B43,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.61,35.1,For pyridine in D2O,E3bg,Approximate,B43,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.31,65.1,For pyridine in D2O,E3bg,Approximate,B43,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,6.08,5.5,For [2H5]pyridine in D2O,E3bg,Approximate,B43,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.89,20.1,For [2H5]pyridine in D2O,E3bg,Approximate,B43,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.83,25.1,For [2H5]pyridine in D2O,E3bg,Approximate,B43,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.71,35.1,For [2H5]pyridine in D2O,E3bg,Approximate,B43,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.41,65.1,For [2H5]pyridine in D2O,E3bg,Approximate,B43,," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O -perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.22,25,For [2H5]pyridine in D2O,E3bg,Approximate,O5,Thermodynamic quantities are derived from the results; Thermodynamic quantities are calculated from the results," Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O -perrin_supp5004,CC(=O)OCc1ccccn1,"InChI=1S/C8H9NO2/c1-7(10)11-6-8-4-2-3-5-9-8/h2-5H,6H2,1H3",pKaH1,3.85,not_stated,,E,Uncertain,G37,,,"pyridine, 2-acetoxymethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5005,CC(=O)c1ccccn1,"InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3",pKaH1,2.81,5,"C=10-3 – 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5005,CC(=O)c1ccccn1,"InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3",pKaH1,2.73,17,"C=10-3 – 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5005,CC(=O)c1ccccn1,"InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3",pKaH1,2.64,25,"C=10-3 – 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5005,CC(=O)c1ccccn1,"InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3",pKaH1,2.58,35,"C=10-3 – 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5005,CC(=O)c1ccccn1,"InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3",pKaH1,2.51,45,"C=10-3 – 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5005,CC(=O)c1ccccn1,"InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3",pKaH1,2.68,25,"C=10-3 – 4x10-3M, I=0.1(KNO3)",O5,Approximate,C2,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5005,CC(=O)c1ccccn1,"InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3",pKaH1,2.87,25,"C=0.01M, I=0.05-0.5",E3bg,Approximate,N23a,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5005,CC(=O)c1ccccn1,"InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3",pKaH1,2.83,25,"C=10-4M, spectrophotometric titration",O5,Approximate,N23a,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5006,CC(=O)c1cccnc1,"InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3",pKaH1,3.43,5,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5006,CC(=O)c1cccnc1,"InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3",pKaH1,3.32,17,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5006,CC(=O)c1cccnc1,"InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3",pKaH1,3.26,25,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5006,CC(=O)c1cccnc1,"InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3",pKaH1,3.2,35,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5006,CC(=O)c1cccnc1,"InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3",pKaH1,3.12,45,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5006,CC(=O)c1cccnc1,"InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3",pKaH1,3.3,25,"C=10-3 - 4x10-3M, I=0.1(KNO3)",O5,Approximate,C2,,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5007,CC(=O)c1ccncc1,"InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3",pKaH1,3.51,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5007,CC(=O)c1ccncc1,"InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3",pKaH1,3.71,5,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5007,CC(=O)c1ccncc1,"InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3",pKaH1,3.59,17,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5007,CC(=O)c1ccncc1,"InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3",pKaH1,3.51,25,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5007,CC(=O)c1ccncc1,"InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3",pKaH1,3.43,35,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5007,CC(=O)c1ccncc1,"InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3",pKaH1,3.33,45,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5007,CC(=O)c1ccncc1,"InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3",pKaH1,3.51,35,"C=10-3 - 4x10-3M, I=0.1(KNO3)",O5,Approximate,C2,,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5008,Nc1ccccn1,"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)",pKaH2,-7.55,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5008,Nc1ccccn1,"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)",pKaH1,6.86,not stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5009,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH1,6.04,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5009,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH2,-1.43,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5010,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.12,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5010,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH2,-6.06,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5011,Nc1cccc(Br)n1,"InChI=1S/C5H5BrN2/c6-4-2-1-3-5(7)8-4/h1-3H,(H2,7,8)",pKaH1,2.6,20,C=9x10-5M. spectrophotometric titration,O5,Approximate,B20,,,"pyridine, 2-amino-6-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5012,Nc1ncccc1C(=O)O,"InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)",pKaH1,2.25,not_stated,C=10-4M,O5,Uncertain,H38,,,"pyridine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5012,Nc1ncccc1C(=O)O,"InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)",pKa1,6.54,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5013,Nc1cc(C(=O)O)ccn1,"InChI=1S/C6H6N2O2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H2,7,8)(H,9,10)",pKaH1,1.95,not_stated,C=10-4M,O5,Uncertain,H38,,,"pyridine, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5013,Nc1cc(C(=O)O)ccn1,"InChI=1S/C6H6N2O2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H2,7,8)(H,9,10)",pKa1,6.37,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5014,Nc1ccncc1NC(=O)C(=O)O,"InChI=1S/C7H7N3O3/c8-4-1-2-9-3-5(4)10-6(11)7(12)13/h1-3H,(H2,8,9)(H,10,11)(H,12,13)",pKaH1,1.37,20,,O5,Approximate,,,,"pyridine, 4-amino-3-carboxyformamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5014,Nc1ccncc1NC(=O)C(=O)O,"InChI=1S/C7H7N3O3/c8-4-1-2-9-3-5(4)10-6(11)7(12)13/h1-3H,(H2,8,9)(H,10,11)(H,12,13)",pKa1,8.09,20,,O5,Approximate,,,,"pyridine, 4-amino-3-carboxyformamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5015,Nc1cc(Cl)ccn1,"InChI=1S/C5H5ClN2/c6-4-1-2-8-5(7)3-4/h1-3H,(H2,7,8)",pKaH1,5.7,20,"C=1.5x10-4M, spectrophotometric titration, I<0.001",O5,Approximate,B20,,,"pyridine, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5016,N#Cc1ccc(N)nc1,"InChI=1S/C6H5N3/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,(H2,8,9)",pKaH1,3.41,20,,O5,Approximate,B88,,,"pyridine, 2-amino-5-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5017,Nc1cc(C(=O)O)nc(C(=O)O)c1,"InChI=1S/C7H6N2O4/c8-3-1-4(6(10)11)9-5(2-3)7(12)13/h1-2H,(H2,8,9)(H,10,11)(H,12,13)",pKaH1,1.8,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 4-amino-2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5017,Nc1cc(C(=O)O)nc(C(=O)O)c1,"InChI=1S/C7H6N2O4/c8-3-1-4(6(10)11)9-5(2-3)7(12)13/h1-2H,(H2,8,9)(H,10,11)(H,12,13)",pKa1,9.19,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 4-amino-2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5018,Nc1ncc(Cl)cc1Cl,"InChI=1S/C5H4Cl2N2/c6-3-1-4(7)5(8)9-2-3/h1-2H,(H2,8,9)",pKaH1,2.75,20,,O5,Approximate,B88,,,"pyridine, 2-amino-3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5019,Nc1cc(Cl)nc(Cl)c1,"InChI=1S/C5H4Cl2N2/c6-4-1-3(8)2-5(7)9-4/h1-2H,(H2,8,9)",pKaH1,1.17,,No details,,,R27,,,"pyridine, 4-amino-2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5020,Nc1cnc(Cl)cc1Cl,"InChI=1S/C5H4Cl2N2/c6-3-1-5(7)9-2-4(3)8/h1-2H,8H2",pKaH1,0.73,20,C=4x10-5M,O6,Approximate,B15,,,"pyridine, 5-amino-2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5021,Cn1cccc(N)c1=O,"InChI=1S/C6H8N2O/c1-8-4-2-3-5(7)6(8)9/h2-4H,7H2,1H3",pKaH1,2.94,20,"C=2x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 3-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5022,Cn1ccc(=O)c(N)c1,"InChI=1S/C6H8N2O/c1-8-3-2-6(9)5(7)4-8/h2-4H,7H2,1H3",pKaH1,3.88,20,"C=5x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 3-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5022,Cn1ccc(=O)c(N)c1,"InChI=1S/C6H8N2O/c1-8-3-2-6(9)5(7)4-8/h2-4H,7H2,1H3",pKaH2,-0.17,20,"C=5x10-5M, Ho scale",O6,Uncertain,B26,,,"pyridine, 3-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5022,Cn1ccc(=O)c(N)c1,"InChI=1S/C6H8N2O/c1-8-3-2-6(9)5(7)4-8/h2-4H,7H2,1H3",pKaH1,3.91,not stated,C=0.016M,E3bg,Uncertain,J12,,,"pyridine, 3-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5023,Cn1cc(N)ccc1=O,"InChI=1S/C6H8N2O/c1-8-4-5(7)2-3-6(8)9/h2-4H,7H2,1H3",pKaH1,3.8,20,"C=4x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 5-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5024,Cn1c(N)cccc1=O,"InChI=1S/C6H8N2O/c1-8-5(7)3-2-4-6(8)9/h2-4H,7H2,1H3",pKaH1,2.09,20,C=4x10-5M,"O5, O6",Approximate,B26,,,"pyridine, 6-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5024,Cn1c(N)cccc1=O,"InChI=1S/C6H8N2O/c1-8-5(7)3-2-4-6(8)9/h2-4H,7H2,1H3",pKaH2,-6.25,20,"C=4x10-5M, in aq. H2SO4 solutions, Ho scale",O6,Uncertain,B26,,,"pyridine, 6-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5025,Nc1c[nH]ccc1=O,"InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)",pKaH1,3.84,20,C=5x10-5M,O5,Approximate,B20,,,"pyridine, 3-amino-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5025,Nc1c[nH]ccc1=O,"InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)",pKa1,11.38,20,"C=5x10-5M, I=0.01, butylamine buffers",O5,Approximate,B20,,,"pyridine, 3-amino-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5025,Nc1c[nH]ccc1=O,"InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)",pKaH(dicat),0.04,20,In aq. HCl solutions,O6,Approximate,B20,,,"pyridine, 3-amino-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5025,Nc1c[nH]ccc1=O,"InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)",pKaH1,3.86,not_stated,C=0.033M,E3bg,Uncertain,J12,,,"pyridine, 3-amino-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5025,Nc1c[nH]ccc1=O,"InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)",pKa1,11.27,not_stated,C=0.033M,E3bg,Uncertain,J12,,,"pyridine, 3-amino-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5026,CCOC(=O)c1cccnc1N,"InChI=1S/C8H10N2O2/c1-2-12-8(11)6-4-3-5-10-7(6)9/h3-5H,2H2,1H3,(H2,9,10)",pKaH1,4.73,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5027,CCOC(=O)c1ccnc(N)c1,"InChI=1S/C8H10N2O2/c1-2-12-8(11)6-3-4-10-7(9)5-6/h3-5H,2H2,1H3,(H2,9,10)",pKaH1,5.25,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5030,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH1,9.59,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5030,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH2,3.92,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5031,NCCNCCc1ccccn1,"InChI=1S/C9H15N3/c10-5-8-11-7-4-9-3-1-2-6-12-9/h1-3,6,11H,4-5,7-8,10H2",pKaH1,9.51,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-aminoethylamino)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5031,NCCNCCc1ccccn1,"InChI=1S/C9H15N3/c10-5-8-11-7-4-9-3-1-2-6-12-9/h1-3,6,11H,4-5,7-8,10H2",pKaH2,6.59,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-aminoethylamino)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5031,NCCNCCc1ccccn1,"InChI=1S/C9H15N3/c10-5-8-11-7-4-9-3-1-2-6-12-9/h1-3,6,11H,4-5,7-8,10H2",pKaH3,3.5,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-aminoethylamino)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5032,NCCNCCc1cccnc1,"InChI=1S/C9H15N3/c10-4-7-11-6-3-9-2-1-5-12-8-9/h1-2,5,8,11H,3-4,6-7,10H2",pKaH1,9.78,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,W1,,,"pyridine, 3-(2-aminoethylamino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5032,NCCNCCc1cccnc1,"InChI=1S/C9H15N3/c10-4-7-11-6-3-9-2-1-5-12-8-9/h1-2,5,8,11H,3-4,6-7,10H2",pKaH2,6.76,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,W1,,,"pyridine, 3-(2-aminoethylamino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5032,NCCNCCc1cccnc1,"InChI=1S/C9H15N3/c10-4-7-11-6-3-9-2-1-5-12-8-9/h1-2,5,8,11H,3-4,6-7,10H2",pKaH3,4.61,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,W1,,,"pyridine, 3-(2-aminoethylamino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5033,NCCNCc1ccccn1,"InChI=1S/C8H13N3/c9-4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,4,6-7,9H2",pKaH1,9.54,25,"I=0.1(KNO3)., concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5033,NCCNCc1ccccn1,"InChI=1S/C8H13N3/c9-4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,4,6-7,9H2",pKaH2,5.91,25,"I=0.1(KNO3)., concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5033,NCCNCc1ccccn1,"InChI=1S/C8H13N3/c9-4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,4,6-7,9H2",pKaH3,1.84,25,"I=0.1(KNO3)., concentration constants",E3bg,Uncertain,R22,,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5033,NCCNCc1ccccn1,"InChI=1S/C8H13N3/c9-4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,4,6-7,9H2",pKaH1,9.78,20,"I=0.1(KCl), , C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5033,NCCNCc1ccccn1,"InChI=1S/C8H13N3/c9-4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,4,6-7,9H2",pKaH2,5.74,20,"I=0.1(KCl), , C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5033,NCCNCc1ccccn1,"InChI=1S/C8H13N3/c9-4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,4,6-7,9H2",pKaH3,2.33,20,"I=0.1(KCl), , C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5034,NCCNCc1cccnc1,"InChI=1S/C8H13N3/c9-3-5-11-7-8-2-1-4-10-6-8/h1-2,4,6,11H,3,5,7,9H2",pKaH1,9.64,20,"I=0.1(KCl), C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 3-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5034,NCCNCc1cccnc1,"InChI=1S/C8H13N3/c9-3-5-11-7-8-2-1-4-10-6-8/h1-2,4,6,11H,3,5,7,9H2",pKaH2,5.99,20,"I=0.1(KCl), C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 3-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5034,NCCNCc1cccnc1,"InChI=1S/C8H13N3/c9-3-5-11-7-8-2-1-4-10-6-8/h1-2,4,6,11H,3,5,7,9H2",pKaH3,3.31,20,"I=0.1(KCl), C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 3-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5035,NCCNCc1ccncc1,"InChI=1S/C8H13N3/c9-3-6-11-7-8-1-4-10-5-2-8/h1-2,4-5,11H,3,6-7,9H2",pKaH1,9.6,20,"I=0.1(KCl), C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 4-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5035,NCCNCc1ccncc1,"InChI=1S/C8H13N3/c9-3-6-11-7-8-1-4-10-5-2-8/h1-2,4-5,11H,3,6-7,9H2",pKaH2,5.81,20,"I=0.1(KCl), C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 4-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5035,NCCNCc1ccncc1,"InChI=1S/C8H13N3/c9-3-6-11-7-8-1-4-10-5-2-8/h1-2,4-5,11H,3,6-7,9H2",pKaH3,3.44,20,"I=0.1(KCl), C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 4-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5036,Nc1cc(O)ccn1,"InChI=1S/C5H6N2O/c6-5-3-4(8)1-2-7-5/h1-3H,(H3,6,7,8)",pKaH2,-6.58,20,"C=2x10-5M, in aq. H2SO4 solutions -Ho scale",O6,Uncertain,B26,,,"pyridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5036,Nc1cc(O)ccn1,"InChI=1S/C5H6N2O/c6-5-3-4(8)1-2-7-5/h1-3H,(H3,6,7,8)",pKaH1,5.04,20,"C=2-4x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5036,Nc1cc(O)ccn1,"InChI=1S/C5H6N2O/c6-5-3-4(8)1-2-7-5/h1-3H,(H3,6,7,8)",pKa1,10.69,20,"C=2-4x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5037,Nc1cccc(O)n1,"InChI=1S/C5H6N2O/c6-4-2-1-3-5(8)7-4/h1-3H,(H3,6,7,8)",pKaH2,-6.12,20,"C=4x10-5M, - in aq. H2SO4 solutions, Ho scale",O6,Uncertain,B26,,,"pyridine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5037,Nc1cccc(O)n1,"InChI=1S/C5H6N2O/c6-4-2-1-3-5(8)7-4/h1-3H,(H3,6,7,8)",pKaH1,2.32,20,"C=3x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5037,Nc1cccc(O)n1,"InChI=1S/C5H6N2O/c6-4-2-1-3-5(8)7-4/h1-3H,(H3,6,7,8)",pKa1,11.38,20,"C=3x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5038,Nc1cccnc1O,"InChI=1S/C5H6N2O/c6-4-2-1-3-7-5(4)8/h1-3H,6H2,(H,7,8)",pKaH2,-3.6,20,Material unstable in strong H2SO4 solutions,O6,Very uncertain,B26,,,"pyridine, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5038,Nc1cccnc1O,"InChI=1S/C5H6N2O/c6-4-2-1-3-7-5(4)8/h1-3H,6H2,(H,7,8)",pKaH1,2.78,20,"C=5x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5038,Nc1cccnc1O,"InChI=1S/C5H6N2O/c6-4-2-1-3-7-5(4)8/h1-3H,6H2,(H,7,8)",pKa1,12.57,20,"C=4x10-5M, in aq. KOH solutions",O7,Approximate,B26,,,"pyridine, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH -perrin_supp5039,Nc1cnccc1O,"InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)",pKaH2,0.04,20,"C=2x10-5M, Ho scale",O6,Approximate,B26,,,"pyridine, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5039,Nc1cnccc1O,"InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)",pKaH1,3.84,20,"C=5x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5039,Nc1cnccc1O,"InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)",pKa1,11.38,20,"C=5x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5040,Nc1ccnc(O)c1,"InChI=1S/C5H6N2O/c6-4-1-2-7-5(8)3-4/h1-3H,(H3,6,7,8)",pKaH2,-5.14,20,"C=3x10-5M in aq. H2SO4 solutions, Ho scale",O6,Uncertain,B26,,,"pyridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5040,Nc1ccnc(O)c1,"InChI=1S/C5H6N2O/c6-4-1-2-7-5(8)3-4/h1-3H,(H3,6,7,8)",pKaH1,2.65,20,"C=2x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5040,Nc1ccnc(O)c1,"InChI=1S/C5H6N2O/c6-4-1-2-7-5(8)3-4/h1-3H,(H3,6,7,8)",pKa1,13.54,20,"C=3x10-5M, in aq. NaOH solutions",O7,Approximate,B26,,,"pyridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,NaOH -perrin_supp5041,Nc1ccc(O)nc1,"InChI=1S/C5H6N2O/c6-4-1-2-5(8)7-3-4/h1-3H,6H2,(H,7,8)",pKaH2,-0.61,20,"C=4x10-5M, Ho scale",O6,Uncertain,B26,,,"pyridine, 5-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5041,Nc1ccc(O)nc1,"InChI=1S/C5H6N2O/c6-4-1-2-5(8)7-3-4/h1-3H,6H2,(H,7,8)",pKaH1,3.77,20,"C=4x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 5-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5041,Nc1ccc(O)nc1,"InChI=1S/C5H6N2O/c6-4-1-2-5(8)7-3-4/h1-3H,6H2,(H,7,8)",pKa1,11.65,20,"C=4x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 5-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5042,Nc1cnccc1S,"InChI=1S/C5H6N2S/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)",pKaH1,1.6,20,"C=3x10-5M, in aq. HCl solutions -Ho scale",O6,Approximate,B20,,,"pyridine, 3-amino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5042,Nc1cnccc1S,"InChI=1S/C5H6N2S/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)",pKa1,9.22,20,"C=3x10-5M, I=0.01",O5,Approximate,B20,,,"pyridine, 3-amino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5043,COc1ccnc(N)c1,"InChI=1S/C6H8N2O/c1-9-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)",pKaH1,7.62,20,"C=3x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5043,COc1ccnc(N)c1,"InChI=1S/C6H8N2O/c1-9-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)",pKaH2,-6.94,20,"C=3x10-5M in aq. H2SO4 solutions, Ho scale",O6,Uncertain,B26,,,"pyridine, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5044,COc1cccc(N)n1,"InChI=1S/C6H8N2O/c1-9-6-4-2-3-5(7)8-6/h2-4H,1H3,(H2,7,8)",pKaH1,4.64,20,"C=5x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5044,COc1cccc(N)n1,"InChI=1S/C6H8N2O/c1-9-6-4-2-3-5(7)8-6/h2-4H,1H3,(H2,7,8)",pKaH2,-7.2,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B26,,,"pyridine, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5045,COc1ncccc1N,"InChI=1S/C6H8N2O/c1-9-6-5(7)3-2-4-8-6/h2-4H,7H2,1H3",pKaH1,3.35,20,"C=5x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 3-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5045,COc1ncccc1N,"InChI=1S/C6H8N2O/c1-9-6-5(7)3-2-4-8-6/h2-4H,7H2,1H3",pKaH2,-0.96,20,"C=5x10-5M, Ho scale",O6,Uncertain,B26,,,"pyridine, 3-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5046,COc1ccncc1N,"InChI=1S/C6H8N2O/c1-9-6-2-3-8-4-5(6)7/h2-4H,7H2,1H3",pKaH1,7.3,20,"C=10-4M, I=0.01",O5,Approximate,B26,,,"pyridine, 3-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5046,COc1ccncc1N,"InChI=1S/C6H8N2O/c1-9-6-2-3-8-4-5(6)7/h2-4H,7H2,1H3",pKaH2,-0.62,20,"C=10-4M, Ho scale",O6,Uncertain,B26,,,"pyridine, 3-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5046,COc1ccncc1N,"InChI=1S/C6H8N2O/c1-9-6-2-3-8-4-5(6)7/h2-4H,7H2,1H3",pKaH1,7.52,not stated,C=0.016M,E3bg,Uncertain,J12,,,"pyridine, 3-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5047,COc1cc(N)ccn1,"InChI=1S/C6H8N2O/c1-9-6-4-5(7)2-3-8-6/h2-4H,1H3,(H2,7,8)",pKaH1,7.05,20,"C=5x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5047,COc1cc(N)ccn1,"InChI=1S/C6H8N2O/c1-9-6-4-5(7)2-3-8-6/h2-4H,1H3,(H2,7,8)",pKaH2,-5.86,20,"C=5x10-5M, in aq. H2SO4 solutions, Ho scale",O6,Uncertain,B26,,,"pyridine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5048,COc1ccc(N)cn1,"InChI=1S/C6H8N2O/c1-9-6-3-2-5(7)4-8-6/h2-4H,7H2,1H3",pKaH1,4.28,20,"C=3x10-4M, I=0.01",O5,Approximate,B26,,,"pyridine, 5-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5048,COc1ccc(N)cn1,"InChI=1S/C6H8N2O/c1-9-6-3-2-5(7)4-8-6/h2-4H,7H2,1H3",pKaH2,0.05,20,"C=3x10-5M, Ho scale",O6,Approximate,B26,,,"pyridine, 5-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5049,COC(=O)c1cccnc1N,"InChI=1S/C7H8N2O2/c1-11-7(10)5-3-2-4-9-6(5)8/h2-4H,1H3,(H2,8,9)",pKaH1,4.78,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5050,COC(=O)c1ccnc(N)c1,"InChI=1S/C7H8N2O2/c1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,1H3,(H2,8,9)",pKaH1,5.21,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5051,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH1,8.57,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5051,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH2,2.14,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5051,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH1,8.79,20,I=0.1,,Uncertain,A35,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5051,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH2,2.04,20,I=0.1,,Uncertain,A35,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5052,Cc1cccnc1N,"InChI=1S/C6H8N2/c1-5-3-2-4-8-6(5)7/h2-4H,1H3,(H2,7,8)",pKaH1,7.48,20,C=0.005M,O5,Approximate,B70,,,"pyridine, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5052,Cc1cccnc1N,"InChI=1S/C6H8N2/c1-5-3-2-4-8-6(5)7/h2-4H,1H3,(H2,7,8)",pKaH2,-7.59,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"pyridine, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5052,Cc1cccnc1N,"InChI=1S/C6H8N2/c1-5-3-2-4-8-6(5)7/h2-4H,1H3,(H2,7,8)",pKaH1,7.2,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5053,Cc1ccnc(N)c1,"InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)",pKaH1,7.38,not_stated,C=0.005M,E3bg,Approximate,H38,,,"pyridine, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5054,Cc1ccc(N)nc1,"InChI=1S/C6H8N2/c1-5-2-3-6(7)8-4-5/h2-4H,1H3,(H2,7,8)",pKaH1,7.46,20,In aq. H2SO4 solutions,O5,Approximate,B70,,,"pyridine, 2-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5054,Cc1ccc(N)nc1,"InChI=1S/C6H8N2/c1-5-2-3-6(7)8-4-5/h2-4H,1H3,(H2,7,8)",pKaH2,-6.8,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"pyridine, 2-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5055,CNc1ccncc1N,"InChI=1S/C6H9N3/c1-8-6-2-3-9-4-5(6)7/h2-4H,7H2,1H3,(H,8,9)",pKaH1,9.57,20,C=4x10-5M,O5,Approximate,B15,,,"pyridine, 3-amino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5055,CNc1ccncc1N,"InChI=1S/C6H9N3/c1-8-6-2-3-9-4-5(6)7/h2-4H,7H2,1H3,(H,8,9)",pKaH2,0.38,20,C=4x10-5M,O6,Approximate,B15,,,"pyridine, 3-amino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5056,CNc1cnccc1N,"InChI=1S/C6H9N3/c1-8-6-4-9-3-2-5(6)7/h2-4,8H,1H3,(H2,7,9)",pKaH1,9.37,20,C=4x10-5M -,O5,Approximate,B15,,,"pyridine, 4-amino-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5056,CNc1cnccc1N,"InChI=1S/C6H9N3/c1-8-6-4-9-3-2-5(6)7/h2-4,8H,1H3,(H2,7,9)",pKaH2,0.12,20,C=4x10-5M,O6,Approximate,B15,,,"pyridine, 4-amino-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5057,Cc1cc([N+](=O)[O-])cnc1N,"InChI=1S/C6H7N3O2/c1-4-2-5(9(10)11)3-8-6(4)7/h2-3H,1H3,(H2,7,8)",pKaH1,3.58,20,,O5,Approximate,B70,,,"pyridine, 2-amino-3-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5058,Cc1cnc(N)c([N+](=O)[O-])c1,"InChI=1S/C6H7N3O2/c1-4-2-5(9(10)11)6(7)8-3-4/h2-3H,1H3,(H2,7,8)",pKaH1,2.98,20,,O5,Approximate,B70,,,"pyridine, 2-amino-5-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5059,CSc1ccc(N)cn1,"InChI=1S/C6H8N2S/c1-9-6-3-2-5(7)4-8-6/h2-4H,7H2,1H3",pKaH1,3.03,20,"C=1.6x10-5M, spectrophotometric titration",O5,Approximate,B20,,,"pyridine, 5-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5059,CSc1ccc(N)cn1,"InChI=1S/C6H8N2S/c1-9-6-3-2-5(7)4-8-6/h2-4H,7H2,1H3",pKaH2,-0.58,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B20,,,"pyridine, 5-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5060,Nc1ncccc1[N+](=O)[O-],"InChI=1S/C5H5N3O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H,(H2,6,7)",pKaH1,2.33,20,,O5,Approximate,B88,,,"pyridine, 2-amino-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5061,Nc1ccc([N+](=O)[O-])cn1,"InChI=1S/C5H5N3O2/c6-5-2-1-4(3-7-5)8(9)10/h1-3H,(H2,6,7)",pKaH1,2.78,20,,O5,Approximate,B88,,,"pyridine, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5062,Nc1ccncc1[N+](=O)[O-],"InChI=1S/C5H5N3O2/c6-4-1-2-7-3-5(4)8(9)10/h1-3H,(H2,6,7)",pKaH1,5.04,20,C=4x10-5M,O5,Approximate,B15,,,"pyridine, 4-amino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5063,NCCCNCCc1ccccn1,"InChI=1S/C10H17N3/c11-6-3-7-12-9-5-10-4-1-2-8-13-10/h1-2,4,8,12H,3,5-7,9,11H2",pKaH1,10.21,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(aminopropylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5063,NCCCNCCc1ccccn1,"InChI=1S/C10H17N3/c11-6-3-7-12-9-5-10-4-1-2-8-13-10/h1-2,4,8,12H,3,5-7,9,11H2",pKaH2,8.24,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(aminopropylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5063,NCCCNCCc1ccccn1,"InChI=1S/C10H17N3/c11-6-3-7-12-9-5-10-4-1-2-8-13-10/h1-2,4,8,12H,3,5-7,9,11H2",pKaH3,3.7,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(aminopropylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5064,NCCCNCc1ccccn1,"InChI=1S/C9H15N3/c10-5-3-6-11-8-9-4-1-2-7-12-9/h1-2,4,7,11H,3,5-6,8,10H2",pKaH1,10.09,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(aminopropylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5064,NCCCNCc1ccccn1,"InChI=1S/C9H15N3/c10-5-3-6-11-8-9-4-1-2-7-12-9/h1-2,4,7,11H,3,5-6,8,10H2",pKaH2,7.5,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(aminopropylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5064,NCCCNCc1ccccn1,"InChI=1S/C9H15N3/c10-5-3-6-11-8-9-4-1-2-7-12-9/h1-2,4,7,11H,3,5-6,8,10H2",pKaH3,2.1,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(aminopropylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5065,O=C(c1ccccc1)c1cccnc1,InChI=1S/C12H9NO/c14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11/h1-9H,pKaH1,3.18,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 3-benzoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5066,O=C(c1ccccc1)c1ccncc1,InChI=1S/C12H9NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-9H,pKaH1,3.35,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5067,c1ccc(Cc2ccncc2)cc1,"InChI=1S/C12H11N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-9H,10H2",pKaH1,5.59,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5068,CCOC(=O)c1cnc(C)c(C(=O)OCC)c1,"InChI=1S/C12H15NO4/c1-4-16-11(14)9-6-10(8(3)13-7-9)12(15)17-5-2/h6-7H,4-5H2,1-3H3",pKaH1,-2.56,20,In aq. H2SO4 solutions,O6,Uncertain,G22,,,"pyridine, 3,5-bis(ethoxycarbonyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5068,CCOC(=O)c1cnc(C)c(C(=O)OCC)c1,"InChI=1S/C12H15NO4/c1-4-16-11(14)9-6-10(8(3)13-7-9)12(15)17-5-2/h6-7H,4-5H2,1-3H3",pKa1,9.07,20,"In borate buffers, I=0.01",O5,Approximate,G22,,,"pyridine, 3,5-bis(ethoxycarbonyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5069,CCOC(=O)C1=CC=CC(C(=O)OCC)N1C,"InChI=1S/C12H17NO4/c1-4-16-11(14)9-7-6-8-10(13(9)3)12(15)17-5-2/h6-9H,4-5H2,1-3H3",pKaH1,1.29,20,In aq. H2SO4 solutions,O6,Approximate,G22,,,"pyridine, 2,6-bis(ethoxycarbonyl)-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5070,c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1,"InChI=1S/C18H18N4/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18/h1-12H,13-15H2",pKaH1,6.17,20,I=0.1,,Uncertain,A35,,,"pyridine, 2-[bis(2-pyridylmethyl)]aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5070,c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1,"InChI=1S/C18H18N4/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18/h1-12H,13-15H2",pKaH2,4.35,20,I=0.1,,Uncertain,A35,,,"pyridine, 2-[bis(2-pyridylmethyl)]aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5070,c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1,"InChI=1S/C18H18N4/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18/h1-12H,13-15H2",pKaH3,2.55,20,I=0.1,,Uncertain,A35,,,"pyridine, 2-[bis(2-pyridylmethyl)]aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5071,c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1,"InChI=1S/C19H21N5/c1-3-10-22-16(6-1)12-20-14-18-8-5-9-19(24-18)15-21-13-17-7-2-4-11-23-17/h1-11,20-21H,12-15H2",pKaH1,7.55,25,"I=0.1(KCl), I=0.001M. fHCl=0.796, concentration constants",E3bg,Approximate,G34,,,"pyridine, 2,6-bis(2-pyridylmethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5071,c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1,"InChI=1S/C19H21N5/c1-3-10-22-16(6-1)12-20-14-18-8-5-9-19(24-18)15-21-13-17-7-2-4-11-23-17/h1-11,20-21H,12-15H2",pKaH2,6.86,25,"I=0.1(KCl), I=0.001M. fHCl=0.796, concentration constants",E3bg,Approximate,G34,,,"pyridine, 2,6-bis(2-pyridylmethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5072,Brc1cccnc1,InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H,pKaH1,2.85,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5073,Brc1ccncc1,InChI=1S/C5H4BrN/c6-5-1-3-7-4-2-5/h1-4H,pKaH1,3.75,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5074,O=c1[nH]cccc1Br,"InChI=1S/C5H4BrNO/c6-4-2-1-3-7-5(4)8/h1-3H,(H,7,8)",pKaH1,-2.15,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 3-bromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5074,O=c1[nH]cccc1Br,"InChI=1S/C5H4BrNO/c6-4-2-1-3-7-5(4)8/h1-3H,(H,7,8)",pKa1,10.42,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 3-bromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5075,O=c1ccc(Br)c[nH]1,"InChI=1S/C5H4BrNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)",pKaH1,-0.06,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 5-bromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5075,O=c1ccc(Br)c[nH]1,"InChI=1S/C5H4BrNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)",pKa1,10.03,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 5-bromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5076,COc1cncc(Br)c1,"InChI=1S/C6H6BrNO/c1-9-6-2-5(7)3-8-4-6/h2-4H,1H3",pKaH1,2.6,25,C=0.005 – 0.025,"O1,R4",Approximate,F5,,,"pyridine, 3-bromo-5-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp5077,COc1ccc(Br)cn1,"InChI=1S/C6H6BrNO/c1-9-6-3-2-5(7)4-8-6/h2-4H,1H3",pKaH1,1.14,20,,O6,Approximate,S45,,,"pyridine, 5-bromo-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp5078,CC(C)(C)c1ccccn1,"InChI=1S/C9H13N/c1-9(2,3)8-6-4-5-7-10-8/h4-7H,1-3H3",pKaH1,5.9,24,Solution contained 2% methanol,O5,Uncertain,M3,,,"pyridine, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,2% methanol -perrin_supp5079,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.23,20,I=0.1(NaNO3),E3bg,Approximate,A33,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5080,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKa1,4.76,25,I=0.005 – 0.025,"O1, R4",Approximate,F5,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5081,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKa1,4.9,25,I=0.005 – 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5082,Cc1cccc(C(=O)O)n1,"InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)",pKa1,5.95,20,I=0.1(NaNO3),E3bg,Approximate,A33,,,"pyridine, 2-carboxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5083,Clc1cccnc1,InChI=1S/C5H4ClN/c6-5-2-1-3-7-4-5/h1-4H,pKaH1,2.81,25,I=0.005 – 0.025,"O1, R4",Approximate,F5,,,"pyridine, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5084,Clc1ccncc1,InChI=1S/C5H4ClN/c6-5-1-3-7-4-2-5/h1-4H,pKaH1,3.83,25,I=0.005 – 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5085,Cn1cc(Cl)ccc1=N,"InChI=1S/C6H7ClN2/c1-9-4-5(7)2-3-6(9)8/h2-4,8H,1H3",pKaH1,12.3,20,,O7,Approximate,B88,,,"pyridine, 5-chloro-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5086,Cn1ccc(=O)cc1Cl,"InChI=1S/C6H6ClNO/c1-8-3-2-5(9)4-6(8)7/h2-4H,1H3",pKaH1,2.27,20,In aq. H2SO4 solutions,O6,Approximate,K14,,,"pyridine, 2-chloro-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5087,Cn1c(Cl)cccc1=O,"InChI=1S/C6H6ClNO/c1-8-5(7)3-2-4-6(8)9/h2-4H,1H3",pKaH1,-0.33,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 6-chloro-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5088,O=c1[nH]cccc1Cl,"InChI=1S/C5H4ClNO/c6-4-2-1-3-7-5(4)8/h1-3H,(H,7,8)",pKaH1,-2.03,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 3-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5088,O=c1[nH]cccc1Cl,"InChI=1S/C5H4ClNO/c6-4-2-1-3-7-5(4)8/h1-3H,(H,7,8)",pKa1,10.4,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 3-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5089,O=c1ccc(Cl)c[nH]1,"InChI=1S/C5H4ClNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)",pKaH1,-0.07,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 5-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5089,O=c1ccc(Cl)c[nH]1,"InChI=1S/C5H4ClNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)",pKa1,9.87,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 5-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5090,O=c1cccc(Cl)[nH]1,"InChI=1S/C5H4ClNO/c6-4-2-1-3-5(8)7-4/h1-3H,(H,7,8)",pKaH1,-0.18,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 6-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5090,O=c1cccc(Cl)[nH]1,"InChI=1S/C5H4ClNO/c6-4-2-1-3-5(8)7-4/h1-3H,(H,7,8)",pKa1,2.7,20,In aq. H2SO4 solutions,E3bg,Uncertain,K14,,,"pyridine, 6-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5091,Oc1ccnc(Cl)c1,"InChI=1S/C5H4ClNO/c6-5-3-4(8)1-2-7-5/h1-3H,(H,7,8)",pKaH1,2.07,20,In aq. H2SO4 solutions,O6,Approximate,K14,,,"pyridine, 2-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5091,Oc1ccnc(Cl)c1,"InChI=1S/C5H4ClNO/c6-5-3-4(8)1-2-7-5/h1-3H,(H,7,8)",pKa1,6.84,20,In aq. H2SO4 solutions,O5,Approximate,K14,,,"pyridine, 2-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5092,Oc1ccc(Cl)cn1,"InChI=1S/C5H4ClNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)",pKaH1,0.01,20,,O6,Approximate,B88,,,"pyridine, 5-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5092,Oc1ccc(Cl)cn1,"InChI=1S/C5H4ClNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)",pKa1,10.03,20,,O5,Approximate,B88,,,"pyridine, 5-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5093,COc1ccnc(Cl)c1,"InChI=1S/C6H6ClNO/c1-9-5-2-3-8-6(7)4-5/h2-4H,1H3",pKaH1,1.93,20,In aq. H2SO4 solutions,O6,Approximate,K14,,,"pyridine, 2-chloro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 -perrin_supp5094,COc1cccc(Cl)n1,"InChI=1S/C6H6ClNO/c1-9-6-4-2-3-5(7)8-6/h2-4H,1H3",pKaH1,-0.13,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 2-chloro-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5095,COc1ccc(Cl)cn1,"InChI=1S/C6H6ClNO/c1-9-6-3-2-5(7)4-8-6/h2-4H,1H3",pKaH1,1.18,20,,O6,Approximate,S45,,,"pyridine, 5-chloro-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp5096,CNc1ccc(Cl)cn1,"InChI=1S/C6H7ClN2/c1-8-6-3-2-5(7)4-9-6/h2-4H,1H3,(H,8,9)",pKaH1,5.11,20,,O5,Approximate,B88,,,"pyridine, 5-chloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5097,O=[N+]([O-])c1cccnc1Cl,InChI=1S/C5H3ClN2O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H,pKaH1,-2.6,20,,O6,Uncertain,W19,,,"pyridine, 2-chloro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5098,N#Cc1cccnc1,"InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H",pKaH1,1.35,25,,"O1, R4",Approximate,F5,,,"pyridine, 3-cyano-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp5099,N#Cc1ccncc1,InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H,pKaH1,1.86,25,I=0.02 to 0.10,"O1, R4",Approximate,F5,,,"pyridine, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5100,Cn1cc(C#N)ccc1=N,"InChI=1S/C7H7N3/c1-10-5-6(4-8)2-3-7(10)9/h2-3,5,9H,1H3",pKaH1,10.2,20,,O5,Uncertain,B88,,,"pyridine, 5-cyano-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5101,Nc1cccnc1N,"InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)",pKaH1,6.878,25,I=0.02 – 2.0(NaClO4),E3bg,Approximate,N19,,,"pyridine, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5101,Nc1cccnc1N,"InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)",pKaH1,6.92,25,I=0.04,O5,Approximate,N19,,,"pyridine, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5101,Nc1cccnc1N,"InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)",pKaH2,-0.5,25,"C=10-4M, I=0.3 – 1.15, extrapolation to I=0",O6,Uncertain,N19,,,"pyridine, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5101,Nc1cccnc1N,"InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)",pKaH1,7,25,C=4x10-5M,O5,Approximate,B15,,,"pyridine, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5101,Nc1cccnc1N,"InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)",pKaH2,-0.01,20,C=4x10-5M,O6,Uncertain,B15,,,"pyridine, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5102,Nc1ccncc1N,"InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)",pKaH1,9.14,20,C=4x10-5M,O5,Approximate,B15,,,"pyridine, 3,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5102,Nc1ccncc1N,"InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)",pKaH2,0.49,20,C=4x10-5M,O6,Approximate,B15,,,"pyridine, 3,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5103,Nc1ccc(Cl)nc1N,"InChI=1S/C5H6ClN3/c6-4-2-1-3(7)5(8)9-4/h1-2H,7H2,(H2,8,9)",pKaH1,3.02,20,C=10-4M,O5,Approximate,B15,,,"pyridine, 2,3-diamino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5103,Nc1ccc(Cl)nc1N,"InChI=1S/C5H6ClN3/c6-4-2-1-3(7)5(8)9-4/h1-2H,7H2,(H2,8,9)",pKaH2,-0.91,20,"C=10-4M, in aq. H2SO4 solutions",O6,Uncertain,B15,,,"pyridine, 2,3-diamino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5104,Nc1cnc(Cl)cc1N,"InChI=1S/C5H6ClN3/c6-5-1-3(7)4(8)2-9-5/h1-2H,8H2,(H2,7,9)",pKaH1,4.79,20,C=2.5x10-5M,O5,Approximate,B15,,,"pyridine, 4,5-diamino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5104,Nc1cnc(Cl)cc1N,"InChI=1S/C5H6ClN3/c6-5-1-3(7)4(8)2-9-5/h1-2H,8H2,(H2,7,9)",pKaH2,0.08,20,C=2.5x10-5M,O6,Approximate,B15,,,"pyridine, 4,5-diamino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5105,Nc1ccnc(O)c1N,"InChI=1S/C5H7N3O/c6-3-1-2-8-5(9)4(3)7/h1-2H,7H2,(H3,6,8,9)",pKaH2,-0.87,20,C=4x10-5M. Ho scale,O6,Uncertain,B26,,,"pyridine, 3,4-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5105,Nc1ccnc(O)c1N,"InChI=1S/C5H7N3O/c6-3-1-2-8-5(9)4(3)7/h1-2H,7H2,(H3,6,8,9)",pKaH1,4.16,20,C=4x10-5M I=0.01,O5,Approximate,B26,,,"pyridine, 3,4-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5105,Nc1ccnc(O)c1N,"InChI=1S/C5H7N3O/c6-3-1-2-8-5(9)4(3)7/h1-2H,7H2,(H3,6,8,9)",pKa1,13.43,20,C=4x10-5M. in aq. KOH solutions,O7,Approximate,B26,,,"pyridine, 3,4-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH -perrin_supp5106,COc1nccc(N)c1N,"InChI=1S/C6H9N3O/c1-10-6-5(8)4(7)2-3-9-6/h2-3H,8H2,1H3,(H2,7,9)",pKaH1,5.68,20,"C=2x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 3,4-diamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5106,COc1nccc(N)c1N,"InChI=1S/C6H9N3O/c1-10-6-5(8)4(7)2-3-9-6/h2-3H,8H2,1H3,(H2,7,9)",pKaH2,1.06,20,"C=2x10-5M, in aq. Hcl solution, Ho scale",O6,Approximate,B26,,,"pyridine, 3,4-diamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,Hcl -perrin_supp5107,Brc1cncc(Br)c1,InChI=1S/C5H3Br2N/c6-4-1-5(7)3-8-2-4/h1-3H,pKaH1,0.82,25,,"O1, R4",Approximate,F5,,,"pyridine, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5108,O=c1[nH]cc(Br)cc1Br,"InChI=1S/C5H3Br2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)",pKaH1,-2.45,20,In aq.H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 3,5-dibromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aq.H2SO4 -perrin_supp5108,O=c1[nH]cc(Br)cc1Br,"InChI=1S/C5H3Br2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)",pKa1,8.43,20,In aq.H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 3,5-dibromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,aq.H2SO4 -perrin_supp5109,COc1ncc(Br)cc1Br,"InChI=1S/C6H5Br2NO/c1-10-6-5(8)2-4(7)3-9-6/h2-3H,1H3",pKaH1,-1.5,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 3,5-dibromo-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 -perrin_supp5110,CC(C)(C)c1cccc(C(C)(C)C)n1,"InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3",pKaH1,5.02,24,Solution contained 2% methanol,O5,Uncertain,M3,,,"pyridine, 2,6-di-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,2% methanol -perrin_supp5111,CC(C)(C)c1ccc(S(=O)(=O)O)c(C(C)(C)C)n1,"InChI=1S/C13H21NO3S/c1-12(2,3)10-8-7-9(18(15,16)17)11(14-10)13(4,5)6/h7-8H,1-6H3,(H,15,16,17)",pKaH1,4.12,25,,O5,Approximate,E24,,,"pyridine, 2,6-di-t-butyl-3-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5112,O=C(O)c1cccnc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKaH1,2.43,,,,,L9,,,"pyridine, 2,3-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5112,O=C(O)c1cccnc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,5.06,,,,,L9,,,"pyridine, 2,3-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5113,O=C(O)c1ccnc(C(=O)O)c1,"InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,2.17,25,,E3bg,Approximate,O5,,,"pyridine, 2,4-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5113,O=C(O)c1ccnc(C(=O)O)c1,"InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa2,5.17,25,,E3bg,Approximate,O5,,,"pyridine, 2,4-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5115,O=C(O)c1cccc(C(=O)O)n1,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKaH1,2.16,30,“Mixed” constants,E3bg,Approximate,T17,,,"pyridine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5115,O=C(O)c1cccc(C(=O)O)n1,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,4.76,30,“Mixed” constants,E3bg,Approximate,T17,,,"pyridine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5115,O=C(O)c1cccc(C(=O)O)n1,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKaH1,2.1,20,I=0.1(NaNO3),E3bg,Approximate,A33,,,"pyridine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5115,O=C(O)c1cccc(C(=O)O)n1,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,4.68,20,I=0.1(NaNO3),E3bg,Approximate,A33,,,"pyridine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5116,O=C(O)c1ccncc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,2.63,,,,,L9,,,"pyridine, 3,4-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5116,O=C(O)c1ccncc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa2,5.07,,,,,L9,,,"pyridine, 3,4-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5117,O=C(O)c1cncc(C(=O)O)c1,"InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)",pKaH1,1.1,25,,E3bg,Uncertain,O5,,,"pyridine, 3,5-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5117,O=C(O)c1cncc(C(=O)O)c1,"InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)",pKa1,2.72,25,,E3bg,Approximate,O5,,,"pyridine, 3,5-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25 (assumed), -perrin_supp5117,O=C(O)c1cncc(C(=O)O)c1,"InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)",pKa2,4.62,25,,E3bg,Approximate,O5,,,"pyridine, 3,5-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25 (assumed), -perrin_supp5118,O=C(O)c1cc(Cl)cc(C(=O)O)n1,"InChI=1S/C7H4ClNO4/c8-3-1-4(6(10)11)9-5(2-3)7(12)13/h1-2H,(H,10,11)(H,12,13)",pKaH1,1.7,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5118,O=C(O)c1cc(Cl)cc(C(=O)O)n1,"InChI=1S/C7H4ClNO4/c8-3-1-4(6(10)11)9-5(2-3)7(12)13/h1-2H,(H,10,11)(H,12,13)",pKa1,3.75,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5119,Cc1nc(C)c(C(=O)O)cc1C(=O)O,"InChI=1S/C9H9NO4/c1-4-6(8(11)12)3-7(9(13)14)5(2)10-4/h3H,1-2H3,(H,11,12)(H,13,14)",pKaH1,1.72,25,,E3bg,Uncertain,O5,,,"pyridine, 3,5-dicarboxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5119,Cc1nc(C)c(C(=O)O)cc1C(=O)O,"InChI=1S/C9H9NO4/c1-4-6(8(11)12)3-7(9(13)14)5(2)10-4/h3H,1-2H3,(H,11,12)(H,13,14)",pKa1,2.81,25,,E3bg,Approximate,O5,,,"pyridine, 3,5-dicarboxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25 (assumed), -perrin_supp5119,Cc1nc(C)c(C(=O)O)cc1C(=O)O,"InChI=1S/C9H9NO4/c1-4-6(8(11)12)3-7(9(13)14)5(2)10-4/h3H,1-2H3,(H,11,12)(H,13,14)",pKa2,6.16,25,,E3bg,Approximate,O5,,,"pyridine, 3,5-dicarboxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25 (assumed), -perrin_supp5120,CN(C)c1cc(C(=O)O)nc(C(=O)O)c1,"InChI=1S/C9H10N2O4/c1-11(2)5-3-6(8(12)13)10-7(4-5)9(14)15/h3-4H,1-2H3,(H,12,13)(H,14,15)",pKaH1,1.5,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5120,CN(C)c1cc(C(=O)O)nc(C(=O)O)c1,"InChI=1S/C9H10N2O4/c1-11(2)5-3-6(8(12)13)10-7(4-5)9(14)15/h3-4H,1-2H3,(H,12,13)(H,14,15)",pKa1,9.77,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5121,O=C(O)c1cc(O)cc(C(=O)O)n1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKa1,1.9,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5121,O=C(O)c1cc(O)cc(C(=O)O)n1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKa2,3.18,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5121,O=C(O)c1cc(O)cc(C(=O)O)n1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKa3,10.85,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5122,CNc1cc(C(=O)O)nc(C(=O)O)c1,"InChI=1S/C8H8N2O4/c1-9-4-2-5(7(11)12)10-6(3-4)8(13)14/h2-3H,1H3,(H,9,10)(H,11,12)(H,13,14)",pKaH1,1.3,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5122,CNc1cc(C(=O)O)nc(C(=O)O)c1,"InChI=1S/C8H8N2O4/c1-9-4-2-5(7(11)12)10-6(3-4)8(13)14/h2-3H,1H3,(H,9,10)(H,11,12)(H,13,14)",pKa1,9.68,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5123,O=C(O)c1cc(Nc2ccccc2)cc(C(=O)O)n1,"InChI=1S/C13H10N2O4/c16-12(17)10-6-9(7-11(15-10)13(18)19)14-8-4-2-1-3-5-8/h1-7H,(H,14,15)(H,16,17)(H,18,19)",pKaH1,1.4,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5123,O=C(O)c1cc(Nc2ccccc2)cc(C(=O)O)n1,"InChI=1S/C13H10N2O4/c16-12(17)10-6-9(7-11(15-10)13(18)19)14-8-4-2-1-3-5-8/h1-7H,(H,14,15)(H,16,17)(H,18,19)",pKa1,8.65,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5125,Clc1cccnc1Cl,InChI=1S/C5H3Cl2N/c6-4-2-1-3-8-5(4)7/h1-3H,pKaH1,-0.85,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5126,Clc1cccc(Cl)n1,InChI=1S/C5H3Cl2N/c6-4-2-1-3-5(7)8-4/h1-3H,pKaH1,-2.86,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5127,Clc1cncc(Cl)c1,InChI=1S/C5H3Cl2N/c6-4-1-5(7)3-8-2-4/h1-3H,pKaH1,0.67,25,,"O1, R4",Approximate,F5,,,"pyridine, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5127,Clc1cncc(Cl)c1,InChI=1S/C5H3Cl2N/c6-4-1-5(7)3-8-2-4/h1-3H,pKaH1,0.75,not_stated,,O6,Uncertain,J8,,,"pyridine, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5128,Cn1cc(Cl)cc(Cl)c1=N,"InChI=1S/C6H6Cl2N2/c1-10-3-4(7)2-5(8)6(10)9/h2-3,9H,1H3",pKaH1,10.14,20,,O5,Approximate,B88,,,"pyridine, 3,5-dichloro-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5129,Cn1cc(Cl)c(=O)c(Cl)c1,"InChI=1S/C6H5Cl2NO/c1-9-2-4(7)6(10)5(8)3-9/h2-3H,1H3",pKaH1,-1.22,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 3,5-dichloro-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5130,O=c1[nH]cc(Cl)cc1Cl,"InChI=1S/C5H3Cl2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)",pKaH1,-2.4,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 3,5-dichloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5130,O=c1[nH]cc(Cl)cc1Cl,"InChI=1S/C5H3Cl2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)",pKa1,8.48,20,In aq. H2SO4 solutions,E3bg,Uncertain,S45,,,"pyridine, 3,5-dichloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5131,O=c1c(Cl)c[nH]cc1Cl,"InChI=1S/C5H3Cl2NO/c6-3-1-8-2-4(7)5(3)9/h1-2H,(H,8,9)",pKaH1,-1.07,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 3,5-dichloro-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5131,O=c1c(Cl)c[nH]cc1Cl,"InChI=1S/C5H3Cl2NO/c6-3-1-8-2-4(7)5(3)9/h1-2H,(H,8,9)",pKa1,7.68,20,In aq. H2SO4 solutions,O5,Approximate,K14,,,"pyridine, 3,5-dichloro-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5132,Oc1cc(Cl)nc(Cl)c1,"InChI=1S/C5H3Cl2NO/c6-4-1-3(9)2-5(7)8-4/h1-2H,(H,8,9)",pKaH1,-1.15,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 2,6-dichloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5132,Oc1cc(Cl)nc(Cl)c1,"InChI=1S/C5H3Cl2NO/c6-4-1-3(9)2-5(7)8-4/h1-2H,(H,8,9)",pKa1,5.9,20,In aq. H2SO4 solutions,O5,Approximate,K14,,,"pyridine, 2,6-dichloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5133,COc1cc(Cl)nc(Cl)c1,"InChI=1S/C6H5Cl2NO/c1-10-4-2-5(7)9-6(8)3-4/h2-3H,1H3",pKaH1,-1.36,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 2,6-dichloro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 -perrin_supp5134,COc1ncc(Cl)cc1Cl,"InChI=1S/C6H5Cl2NO/c1-10-6-5(8)2-4(7)3-9-6/h2-3H,1H3",pKaH1,-1.4,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 3,5-dichloro-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 -perrin_supp5135,COc1c(Cl)cncc1Cl,"InChI=1S/C6H5Cl2NO/c1-10-6-4(7)2-9-3-5(6)8/h2-3H,1H3",pKaH1,1.14,20,In aq. H2SO4 solutions,O6,Approximate,K14,,,"pyridine, 3,5-dichloro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 -perrin_supp5136,CNc1ncc(Cl)cc1Cl,"InChI=1S/C6H6Cl2N2/c1-9-6-5(8)2-4(7)3-10-6/h2-3H,1H3,(H,9,10)",pKaH1,3.01,20,,O5,Approximate,B88,,,"pyridine, 3,5-dichloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5137,N#Cc1cncc(C#N)c1,"InChI=1S/C7H3N3/c8-2-6-1-7(3-9)5-10-4-6/h1,4-5H",pKaH1,1.31,25,,E3bg,Uncertain,O5,,,"pyridine, 3,5-dicyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5138,CCOC(=O)c1cc(C(=O)OCC)c(C)nc1C,"InChI=1S/C13H17NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h7H,5-6H2,1-4H3",pKaH1,2.96,25,Extrapolation from results in methanol-water mixtures,E3bg,Uncertain,O5,,,"pyridine, 3,5-diethoxycarbonyl-2-6-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, methanol-water -perrin_supp5139,CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1C,"InChI=1S/C14H19NO4/c1-6-18-13(16)11-8(3)12(14(17)19-7-2)10(5)15-9(11)4/h6-7H2,1-5H3",pKaH1,3.08,25,Extrapolation from results in methanol-water mixtures,E3bg,Uncertain,O5,,,"pyridine, 3,5-diethoxycarbonyl-2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, methanol-water -perrin_supp5140,O=Cc1cccc(C=O)n1,InChI=1S/C7H5NO2/c9-4-6-2-1-3-7(5-10)8-6/h1-5H,pKaH1,1.94,,No details,O,Uncertain,T20,,,"pyridine, 2,6-diformyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5141,COC(=O)c1ccc(=O)n(C)c1C(=O)OC,"InChI=1S/C10H11NO5/c1-11-7(12)5-4-6(9(13)15-2)8(11)10(14)16-3/h4-5H,1-3H3",pKaH1,-2.27,20,"C=10-4M, Ho scale, in aq. H2SO4 solutions",O6,Uncertain,S45c,,,"pyridine, 1,2-dihydro-5,6-di(methoxycarbonyl)-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5142,O=c1c([N+](=O)[O-])c[nH]cc1[N+](=O)[O-],"InChI=1S/C5H3N3O5/c9-5-3(7(10)11)1-6-2-4(5)8(12)13/h1-2H,(H,6,9)",pKaH1,-5.27,20,In aq. H2SO4 solutions,O6,Uncertain,G22,,,"pyridine, 1,4-dihydro-3,5-dinitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5142,O=c1c([N+](=O)[O-])c[nH]cc1[N+](=O)[O-],"InChI=1S/C5H3N3O5/c9-5-3(7(10)11)1-6-2-4(5)8(12)13/h1-2H,(H,6,9)",pKa1,4.56,20,"I=0.001, acetate buffers",O5,Approximate,G22,,,"pyridine, 1,4-dihydro-3,5-dinitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5143,Cn1c(O)cccc1=O,"InChI=1S/C6H7NO2/c1-7-5(8)3-2-4-6(7)9/h2-4,8H,1H3",pKaH1,0.61,not_stated,"C=10-4M, in aq. H2SO4 solutions",O6,Uncertain,K12,,,"pyridine, 1,2-dihydro-6-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5143,Cn1c(O)cccc1=O,"InChI=1S/C6H7NO2/c1-7-5(8)3-2-4-6(7)9/h2-4,8H,1H3",pKa1,4.62,not_stated,C=10-4M,O5,Uncertain,K12,,,"pyridine, 1,2-dihydro-6-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5144,Cc1ccn(C)c(=N)c1,"InChI=1S/C7H10N2/c1-6-3-4-9(2)7(8)5-6/h3-5,8H,1-2H3",pKaH1,13.9,20,Erroneously described as pyrimidines in original publication,O7,Uncertain,B96,,,"pyridine, 1,2-dihydro-2-imino-1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5145,Cc1cccc(=N)n1C,"InChI=1S/C7H10N2/c1-6-4-3-5-7(8)9(6)2/h3-5,8H,1-2H3",pKaH1,13.7,20,Erroneously described as pyrimidines in original publication,O6,Uncertain,B96,,,"pyridine, 1,2-dihydro-2-imino-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5146,Cn1ccccc1=N,"InChI=1S/C6H8N2/c1-8-5-3-2-4-6(8)7/h2-5,7H,1H3",pKaH1,13.25,20,,O7,Approximate,B88,,,"pyridine, 1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5147,Cn1cccc([N+](=O)[O-])c1=N,"InChI=1S/C6H7N3O2/c1-8-4-2-3-5(6(8)7)9(10)11/h2-4,7H,1H3",pKaH1,9,20,,O5,Uncertain,B88,,,"pyridine, 1,2-dihydro-2-imino-1-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5148,Cn1cc([N+](=O)[O-])ccc1=N,"InChI=1S/C6H7N3O2/c1-8-4-5(9(10)11)2-3-6(8)7/h2-4,7H,1H3",pKaH1,9.3,20,,O5,Uncertain,B88,,,"pyridine, 1,2-dihydro-2-imino-1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5149,O=c1ccc(I)c[nH]1,"InChI=1S/C5H4INO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)",pKaH1,0,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 1,2-dihydro-5-iodo-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5149,O=c1ccc(I)c[nH]1,"InChI=1S/C5H4INO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)",pKa1,9.93,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 1,2-dihydro-5-iodo-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5150,COc1cccc(=O)n1C,"InChI=1S/C7H9NO2/c1-8-6(9)4-3-5-7(8)10-2/h3-5H,1-2H3",pKaH1,0.91,not_stated,"C=9x10-5M, in aq. H2SO4 solutions",O6,Uncertain,K12,,,"pyridine, 1,2-dihydro-6-methoxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5151,COc1cccc(=O)[nH]1,"InChI=1S/C6H7NO2/c1-9-6-4-2-3-5(8)7-6/h2-4H,1H3,(H,7,8)",pKaH1,1.14,not_stated,"C=1.4x10-4M, in aq. H2SO4 solutions",O6,Uncertain,K12,,,"pyridine, 1,2-dihydro-6-methoxy-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5151,COc1cccc(=O)[nH]1,"InChI=1S/C6H7NO2/c1-9-6-4-2-3-5(8)7-6/h2-4H,1H3,(H,7,8)",pKa1,9.47,not_stated,"C=1.4x10-4M, in aq. H2SO4 solutions",E3bg,Uncertain,K12,,,"pyridine, 1,2-dihydro-6-methoxy-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5152,CSCc1ccc(=O)n(C)c1CSC,"InChI=1S/C10H15NOS2/c1-11-9(7-14-3)8(6-13-2)4-5-10(11)12/h4-5H,6-7H2,1-3H3",pKaH1,0.24,20,"C=10-4M, Ho scale, in aq. H2SO4 solutions",O6,Approximate,S45b,,,"pyridine, 1,6-dihydro-1-methyl-2,3-di(methylthiomethyl)-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5153,Cn1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1,"InChI=1S/C6H5N3O5/c1-7-2-4(8(11)12)6(10)5(3-7)9(13)14/h2-3H,1H3",pKaH1,-5.25,20,In aq. H2SO4 solutions,O6,Uncertain,G22,,,"pyridine, 1,4-dihydro-1-methyl-3,5-dinitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5154,Cn1ccc(=O)c([N+](=O)[O-])c1,"InChI=1S/C6H6N2O3/c1-7-3-2-6(9)5(4-7)8(10)11/h2-4H,1H3",pKaH1,-0.8,not_stated,"C=1.5x10-5M, in aq.H2SO4 solutions",O6,Uncertain,J12,,,"pyridine, 1,4-dihydro-1-methyl-3-nitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aq.H2SO4 -perrin_supp5155,Cc1ccc[nH]c1=O,"InChI=1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)",pKaH1,0.2,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 1,2-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5155,Cc1ccc[nH]c1=O,"InChI=1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)",pKa1,12.59,20,In aq. H2SO4 solutions,O7,Approximate,S45,,,"pyridine, 1,2-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5156,Cc1cc[nH]c(=O)c1,"InChI=1S/C6H7NO/c1-5-2-3-7-6(8)4-5/h2-4H,1H3,(H,7,8)",pKaH1,1.14,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 1,2-dihydro-4-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5156,Cc1cc[nH]c(=O)c1,"InChI=1S/C6H7NO/c1-5-2-3-7-6(8)4-5/h2-4H,1H3,(H,7,8)",pKa1,12.23,20,In aq. H2SO4 solutions,O7,Approximate,S45,,,"pyridine, 1,2-dihydro-4-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5157,Cc1ccc(=O)[nH]c1,"InChI=1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8)",pKaH1,1.12,20,In aq. H2SO4 solutions,O6,Approximate,B42,,,"pyridine, 1,2-dihydro-5-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5157,Cc1ccc(=O)[nH]c1,"InChI=1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8)",pKaH1,1.13,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 1,2-dihydro-5-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5157,Cc1ccc(=O)[nH]c1,"InChI=1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8)",pKa1,12.01,20,In aq. H2SO4 solutions,O7,Approximate,S45,,,"pyridine, 1,2-dihydro-5-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5158,Cc1cccc(=O)[nH]1,"InChI=1S/C6H7NO/c1-5-3-2-4-6(8)7-5/h2-4H,1H3,(H,7,8)",pKaH1,1.12,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 1,2-dihydro-6-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5158,Cc1cccc(=O)[nH]1,"InChI=1S/C6H7NO/c1-5-3-2-4-6(8)7-5/h2-4H,1H3,(H,7,8)",pKa1,12.45,20,In aq. H2SO4 solutions,O7,Approximate,S45,,,"pyridine, 1,2-dihydro-6-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5159,CN1C=CC=CC1CS(=O)(=O)c1ccccc1,"InChI=1S/C13H15NO2S/c1-14-10-6-5-7-12(14)11-17(15,16)13-8-3-2-4-9-13/h2-10,12H,11H2,1H3",pKaH1,10.45,,pK of anhydro-base,O5,Uncertain,G17,,,"pyridine, 1,2-dihydro-1-methyl-2-phenylsulphonylmethenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5160,O=S(=O)(CC1C=CNC=C1)c1ccccc1,"InChI=1S/C12H13NO2S/c14-16(15,12-4-2-1-3-5-12)10-11-6-8-13-9-7-11/h1-9,11,13H,10H2",pKaH1,11.37,,pK of anhydro-base,O5,Uncertain,G17,,,"pyridine, 1,4-dihydro-1-methyl-4-phenylsulphonylmethenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5161,O=c1[nH]cccc1[N+](=O)[O-],"InChI=1S/C5H4N2O3/c8-5-4(7(9)10)2-1-3-6-5/h1-3H,(H,6,8)",pKaH1,-4,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 1,2-dihydro-3-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5161,O=c1[nH]cccc1[N+](=O)[O-],"InChI=1S/C5H4N2O3/c8-5-4(7(9)10)2-1-3-6-5/h1-3H,(H,6,8)",pKa1,8.52,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 1,2-dihydro-3-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5162,O=c1ccc([N+](=O)[O-])c[nH]1,"InChI=1S/C5H4N2O3/c8-5-2-1-4(3-6-5)7(9)10/h1-3H,(H,6,8)",pKaH1,-2.45,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 1,2-dihydro-5-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5162,O=c1ccc([N+](=O)[O-])c[nH]1,"InChI=1S/C5H4N2O3/c8-5-2-1-4(3-6-5)7(9)10/h1-3H,(H,6,8)",pKa1,7.97,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 1,2-dihydro-5-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5163,O=c1cc[nH]cc1[N+](=O)[O-],"InChI=1S/C5H4N2O3/c8-5-1-2-6-3-4(5)7(9)10/h1-3H,(H,6,8)",pKaH1,-0.82,not_stated,C=2x10-5M in aq. H2SO4 solutions,O6,Uncertain,J12,,,"pyridine, 1,4-dihydro-3-nitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5163,O=c1cc[nH]cc1[N+](=O)[O-],"InChI=1S/C5H4N2O3/c8-5-1-2-6-3-4(5)7(9)10/h1-3H,(H,6,8)",pKa1,7.49,not_stated,C=0.012M,E3bg,Uncertain,J12,,,"pyridine, 1,4-dihydro-3-nitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5163,O=c1cc[nH]cc1[N+](=O)[O-],"InChI=1S/C5H4N2O3/c8-5-1-2-6-3-4(5)7(9)10/h1-3H,(H,6,8)",pKaH1,-0.7,20,"C=5x10-5M, in aq. H2SO4 solutions",O6,Uncertain,B15,,,"pyridine, 1,4-dihydro-3-nitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5163,O=c1cc[nH]cc1[N+](=O)[O-],"InChI=1S/C5H4N2O3/c8-5-1-2-6-3-4(5)7(9)10/h1-3H,(H,6,8)",pKa1,7.65,20,C=5x10-5M,E3bg,Approximate,B15,,,"pyridine, 1,4-dihydro-3-nitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5164,O=c1cccc[nH]1,"InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",pKaH1,0.77,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5164,O=c1cccc[nH]1,"InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",pKa1,11.7,20,In aq. H2SO4 solutions,O7,Approximate,S45,,,"pyridine, 1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5165,Oc1cccnc1O,"InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8)",pKaH1,0.22,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5165,Oc1cccnc1O,"InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8)",pKa1,9,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5166,Oc1cccc(O)n1,"InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)",pKaH1,1,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5166,Oc1cccc(O)n1,"InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)",pKa1,4.52,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5166,Oc1cccc(O)n1,"InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)",pKa2,~15,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5166,Oc1cccc(O)n1,"InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)",pKaH1,1.19,not stated,"C=1.3x10-4M, in aq. H2SO4 solutions",O6,Uncertain,K12,,,"pyridine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5166,Oc1cccc(O)n1,"InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)",pKa1,4.19,not stated,C=0.01M,E3bg,Uncertain,K12,,,"pyridine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5167,COc1ccc(CO)c(CO)n1,"InChI=1S/C8H11NO3/c1-12-8-3-2-6(4-10)7(5-11)9-8/h2-3,10-11H,4-5H2,1H3",pKaH1,2.98,20,"C=10-4M, I=0.01",O6,Approximate,S45b,,,"pyridine, 2,3-di(hydroxymethyl)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5168,Cc1cccc(C(O)C(O)c2cccc(C)n2)n1,"InChI=1S/C14H16N2O2/c1-9-5-3-7-11(15-9)13(17)14(18)12-8-4-6-10(2)16-12/h3-8,13-14,17-18H,1-2H3",pKaH1(threo),5.29,25,"I=0.033-0.386, threo-isomer",E3bg,Approximate,T24,,,"pyridine, 2-[1,2-dihydroxy-2-(2-(6-methyl)pyridyl)]ethyl-6-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5168,Cc1cccc(C(O)C(O)c2cccc(C)n2)n1,"InChI=1S/C14H16N2O2/c1-9-5-3-7-11(15-9)13(17)14(18)12-8-4-6-10(2)16-12/h3-8,13-14,17-18H,1-2H3",pKaH2(threo),3.57,25,"I=0.033-0.386, threo-isomer",E3bg,Approximate,T24,,,"pyridine, 2-[1,2-dihydroxy-2-(2-(6-methyl)pyridyl)]ethyl-6-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5169,OC(c1ccccn1)C(O)c1ccccn1,"InChI=1S/C12H12N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8,11-12,15-16H",pKaH1(threo),5.18,25,"I=0.033-0.386, threo-isomer",E3bg,Approximate,T24,,,"pyridine, 2-[1,2-dihydroxy-2-(2-pyridyl)]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5169,OC(c1ccccn1)C(O)c1ccccn1,"InChI=1S/C12H12N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8,11-12,15-16H",pKaH2(threo),4.23,25,"I=0.033-0.386, threo-isomer",E3bg,Approximate,T24,,,"pyridine, 2-[1,2-dihydroxy-2-(2-pyridyl)]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5169,OC(c1ccccn1)C(O)c1ccccn1,"InChI=1S/C12H12N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8,11-12,15-16H",pKaH1(erythro),5.15,25,erythro isomer,E3bg,Approximate,T24,,,"pyridine, 2-[1,2-dihydroxy-2-(2-pyridyl)]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,25 (assumed), -perrin_supp5169,OC(c1ccccn1)C(O)c1ccccn1,"InChI=1S/C12H12N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8,11-12,15-16H",pKaH2(erythro),4.12,25,erythro isomer,E3bg,Approximate,T24,,,"pyridine, 2-[1,2-dihydroxy-2-(2-pyridyl)]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,25 (assumed), -perrin_supp5170,OC(c1ccncc1)C(O)c1ccncc1,"InChI=1S/C12H12N2O2/c15-11(9-1-5-13-6-2-9)12(16)10-3-7-14-8-4-10/h1-8,11-12,15-16H",pKaH1(threo),5.17,25,"I=0.033-0.386, threo-isomer",E3bg,Approximate,T24,,,"pyridine, 4-[1,2-dihydroxy-2-(4-pyridyl)]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5170,OC(c1ccncc1)C(O)c1ccncc1,"InChI=1S/C12H12N2O2/c15-11(9-1-5-13-6-2-9)12(16)10-3-7-14-8-4-10/h1-8,11-12,15-16H",pKaH2(threo),4.27,25,"I=0.033-0.386, threo-isomer",E3bg,Approximate,T24,,,"pyridine, 4-[1,2-dihydroxy-2-(4-pyridyl)]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5170,OC(c1ccncc1)C(O)c1ccncc1,"InChI=1S/C12H12N2O2/c15-11(9-1-5-13-6-2-9)12(16)10-3-7-14-8-4-10/h1-8,11-12,15-16H",pKaH1(erythro),5.14,25,erythro isomer,E3bg,Approximate,T24,,,"pyridine, 4-[1,2-dihydroxy-2-(4-pyridyl)]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,25 (assumed), -perrin_supp5170,OC(c1ccncc1)C(O)c1ccncc1,"InChI=1S/C12H12N2O2/c15-11(9-1-5-13-6-2-9)12(16)10-3-7-14-8-4-10/h1-8,11-12,15-16H",pKaH2(erythro),4.02,25,erythro isomer,E3bg,Approximate,T24,,,"pyridine, 4-[1,2-dihydroxy-2-(4-pyridyl)]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,25 (assumed), -perrin_supp5171,COc1cccc(OC)n1,"InChI=1S/C7H9NO2/c1-9-6-4-3-5-7(8-6)10-2/h3-5H,1-2H3",pKaH1,1.6,not stated,"C=7x10-5M, in aq. H2SO4 solutions",O6,Uncertain,K12,,,"pyridine, 2,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5172,COC(=O)c1cccnc1C(=O)OC,"InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-10-7(6)9(12)14-2/h3-5H,1-2H3",pKaH1,-0.15,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45c,,,"pyridine, 2,3-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5173,Cc1cccnc1C,"InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3",pKaH1,6.7,20,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5173,Cc1cccnc1C,"InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3",pKaH1,6.5,30,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5173,Cc1cccnc1C,"InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3",pKaH1,6.26,40,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5173,Cc1cccnc1C,"InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3",pKaH1,6.12,50,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5174,Cc1ccnc(C)c1,"InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3",pKaH1,6.85,20,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5174,Cc1ccnc(C)c1,"InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3",pKaH1,6.64,30,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5174,Cc1ccnc(C)c1,"InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3",pKaH1,6.45,40,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5174,Cc1ccnc(C)c1,"InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3",pKaH1,6.29,50,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5175,Cc1ccc(C)nc1,"InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3",pKaH1,6.55,20,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5175,Cc1ccc(C)nc1,"InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3",pKaH1,6.33,30,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5175,Cc1ccc(C)nc1,"InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3",pKaH1,6.13,40,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5175,Cc1ccc(C)nc1,"InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3",pKaH1,5.95,50,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5176,Cc1cccc(C)n1,"InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3",pKaH1,6.64,25,,E3bg,Approximate,O5,,,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5177,Cc1ccncc1C,"InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3",pKaH1,6.48,25,I=0.005-0.025,"O1, R4",Approximate,F5,,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5177,Cc1ccncc1C,"InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3",pKaH1,6.57,20,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5177,Cc1ccncc1C,"InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3",pKaH1,6.48,30,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5177,Cc1ccncc1C,"InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3",pKaH1,6.19,40,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5177,Cc1ccncc1C,"InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3",pKaH1,6.01,50,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5178,Cc1cncc(C)c1,"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",pKaH1,6.14,25,I=0.005 - 0.025,"O1,R4",Approximate,F5,,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5178,Cc1cncc(C)c1,"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",pKaH1,6.19,20,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5178,Cc1cncc(C)c1,"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",pKaH1,5.99,30,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5178,Cc1cncc(C)c1,"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",pKaH1,5.82,40,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5178,Cc1cncc(C)c1,"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",pKaH1,5.7,50,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5179,CN(C)c1ccccn1,"InChI=1S/C7H10N2/c1-9(2)7-5-3-4-6-8-7/h3-6H,1-2H3",pKaH1,6.99,25,C=0.001-0.01M,E3bg,Approximate,C34,,,"pyridine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5179,CN(C)c1ccccn1,"InChI=1S/C7H10N2/c1-9(2)7-5-3-4-6-8-7/h3-6H,1-2H3",pKaH1,6.98,25,C=0.001-0.01M,O5,Approximate,C34,,,"pyridine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5180,CN(C)c1cccnc1,"InChI=1S/C7H10N2/c1-9(2)7-4-3-5-8-6-7/h3-6H,1-2H3",pKaH1,6.45,25,C=0.001-0.01M,E3bg,Approximate,C34,,,"pyridine, 3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5180,CN(C)c1cccnc1,"InChI=1S/C7H10N2/c1-9(2)7-4-3-5-8-6-7/h3-6H,1-2H3",pKaH1,6.46,25,C=0.001-0.01M,O5,Approximate,C34,,,"pyridine, 3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5181,CN(C)c1ccncc1,"InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3",pKaH1,9.61,25,C=0.001-0.01M,E3bg,Approximate,C34,,,"pyridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5181,CN(C)c1ccncc1,"InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3",pKaH1,9.6,25,C=0.001-0.01M,O5,Approximate,C34,,,"pyridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5182,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,"InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3",pKaH1,8.9,25,Insufficient details,O,Uncertain,D17a,,,"pyridine, 2-[(2-dimethylaminoethyl) (p-methoxybenzyl) amino]-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,Room, -perrin_supp5182,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,"InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3",pKaH2,4,25,Insufficient details,O,Uncertain,D17a,,,"pyridine, 2-[(2-dimethylaminoethyl) (p-methoxybenzyl) amino]-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,Room, -perrin_supp5183,CCN(CC)Cc1ccccn1,"InChI=1S/C10H16N2/c1-3-12(4-2)9-10-7-5-6-8-11-10/h5-8H,3-4,9H2,1-2H3",pKaH1,8.74,25,"C=2.5x10 M, as hydrobromide",E3bg,Approximate,B29a,,,"pyridine, 2-diethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5184,CCN(CC)Cc1cccnc1,"InChI=1S/C10H16N2/c1-3-12(4-2)9-10-6-5-7-11-8-10/h5-8H,3-4,9H2,1-2H3",pKaH1,8.55,25,"C=2.5x10 M, as hydrobromide",E3bg,Approximate,B29a,,,"pyridine, 3-diethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5185,CCN(CC)Cc1ccncc1,"InChI=1S/C10H16N2/c1-3-12(4-2)9-10-5-7-11-8-6-10/h5-8H,3-4,9H2,1-2H3",pKaH1,8.18,25,"C=2.5x10 M, as hydrobromide",E3bg,Approximate,B29a,,,"pyridine, 4-diethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5186,Cc1ccc([N+](=O)[O-])c(C)n1,"InChI=1S/C7H8N2O2/c1-5-3-4-7(9(10)11)6(2)8-5/h3-4H,1-2H3",pKaH1,-3.86,,No details,O,Uncertain,J9,,,"pyridine, 2,6-dimethyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp5187,Cc1cncc(C)c1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-3-8-4-6(2)7(5)9(10)11/h3-4H,1-2H3",pKaH1,2.63,5.4,,E3bg,Approximate,E21,Thermodynamic quantities are calculated from the results,,"pyridine, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5187,Cc1cncc(C)c1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-3-8-4-6(2)7(5)9(10)11/h3-4H,1-2H3",pKaH1,2.51,20,,E3bg,Approximate,E21,Thermodynamic quantities are calculated from the results,,"pyridine, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5187,Cc1cncc(C)c1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-3-8-4-6(2)7(5)9(10)11/h3-4H,1-2H3",pKaH1,2.42,35,,E3bg,Approximate,E21,Thermodynamic quantities are calculated from the results,,"pyridine, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5188,Cc1ccc(S(=O)(=O)O)c(C)n1,"InChI=1S/C7H9NO3S/c1-5-3-4-7(6(2)8-5)12(9,10)11/h3-4H,1-2H3,(H,9,10,11)",pKaH1,4.89,25,,O5,Approximate,E24,,,"pyridine, 2,6-dimethyl-3-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5189,Cc1cc(S(=O)(=O)O)cc(C)n1,"InChI=1S/C7H9NO3S/c1-5-3-7(12(9,10)11)4-6(2)8-5/h3-4H,1-2H3,(H,9,10,11)",pKaH1,5.09,25,,O5,Approximate,E24,,,"pyridine, 2,6-dimethyl-4-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5190,CCCN(CCC)Cc1ccccn1,"InChI=1S/C12H20N2/c1-3-9-14(10-4-2)11-12-7-5-6-8-13-12/h5-8H,3-4,9-11H2,1-2H3",pKaH1,8.77,25,"C=2.5x10-3 M, as hydrobromide",E3bg,Approximate,B29a,,,"pyridine, 2-di(n-propyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5191,CCCN(CCC)Cc1cccnc1,"InChI=1S/C12H20N2/c1-3-8-14(9-4-2)11-12-6-5-7-13-10-12/h5-7,10H,3-4,8-9,11H2,1-2H3",pKaH1,8.58,25,"C=2.5x10-3 M, as hydrobromide",E3bg,Approximate,B29a,,,"pyridine, 3-di(n-propyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5192,CCCN(CCC)Cc1ccncc1,"InChI=1S/C12H20N2/c1-3-9-14(10-4-2)11-12-5-7-13-8-6-12/h5-8H,3-4,9-11H2,1-2H3",pKaH1,8.16,25,"C=2.5x10-3 M, as hydrobromide",E3bg,Approximate,B29a,,,"pyridine, 4-di(n-propyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5193,c1ccc(-c2cccc(-c3ccccn3)n2)nc1,InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H,pKaH1,4.68,13.2,"I=0.01(K1), 0.001(K2). ""mixed"" constants",O5,Uncertain,O1a,,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5193,c1ccc(-c2cccc(-c3ccccn3)n2)nc1,InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H,pKaH2,3.46,13.2,"I=0.01(K1), 0.001(K2). ""mixed"" constants",O5,Uncertain,O1a,,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5193,c1ccc(-c2cccc(-c3ccccn3)n2)nc1,InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H,pKaH1,4.66,25,"I=0.01(K1), 0.001(K2). ""mixed"" constants",O5,Uncertain,O1a,,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5193,c1ccc(-c2cccc(-c3ccccn3)n2)nc1,InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H,pKaH2,3.27,25,"I=0.01(K1), 0.001(K2). ""mixed"" constants",O5,Uncertain,O1a,,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5194,CCOC(=O)CNc1ncccc1[N+](=O)[O-],"InChI=1S/C9H11N3O4/c1-2-16-8(13)6-11-9-7(12(14)15)4-3-5-10-9/h3-5H,2,6H2,1H3,(H,10,11)",pKaH1,0.53,20,C=10-4M,O6,Approximate,B15,,,"pyridine, 2-ethoxycarbonylmethylamino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5195,CCOc1ccncc1[N+](=O)[O-],"InChI=1S/C7H8N2O3/c1-2-12-7-3-4-8-5-6(7)9(10)11/h3-5H,2H2,1H3",pKaH1,2.67,20,C=1.3x10-4M,O5,Approximate,B15,,,"pyridine, 4-ethoxy-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5196,CCc1ccncc1,"InChI=1S/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H,2H2,1H3",pKaH1,6.03,25,I=0.005-0.02501,R4,Approximate,F5,,,"pyridine, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5197,CCc1cnccc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-2-6-5-8-4-3-7(6)9(10)11/h3-5H,2H2,1H3",pKaH1,2.28,5.4,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp5197,CCc1cnccc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-2-6-5-8-4-3-7(6)9(10)11/h3-5H,2H2,1H3",pKaH1,2.19,20,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp5197,CCc1cnccc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-2-6-5-8-4-3-7(6)9(10)11/h3-5H,2H2,1H3",pKaH1,2.13,35,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp5198,CCC1=CCNCC1,"InChI=1S/C7H13N/c1-2-7-3-5-8-6-4-7/h3,8H,2,4-6H2,1H3",pKaH1,9.51,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 4-ethyl-1,2,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5199,CCC1=CCC(C)NC1,"InChI=1S/C8H15N/c1-3-8-5-4-7(2)9-6-8/h5,7,9H,3-4,6H2,1-2H3",pKaH1,10.2,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 3-ethyl-1,2,5,6-tetrahydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5200,CCC1=C(C)CNCC1,"InChI=1S/C8H15N/c1-3-8-4-5-9-6-7(8)2/h9H,3-6H2,1-2H3",pKaH1,10.35,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 4-ethyl-1,2,5,6-tetrahydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5201,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.77,25,"C=0.01M, I=0.01-0.15",E3bg,Approximate,L6,, Other measurements: C1,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5201,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.85,25,"I=0.126(NaCl), ""mixed"" constant",Polarog.,Approximate,L6,, Other measurements: C1,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5201,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.88,,No details,E,Uncertain,T20,, Other measurements: C1,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5201,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.93,,No details,O,Uncertain,T20,, Other measurements: C1,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5202,O=Cc1cccnc1,InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H,pKaH1,3.7,25,"C=0.01M, I=0.01-0.15",E3bg,Approximate,L6,, Other measurements: C1,"pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5202,O=Cc1cccnc1,InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H,pKaH1,3.73,25,"I=0.126(NaCl), ""mixed"" constant",Polarog.,Approximate,L6,, Other measurements: C1,"pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5202,O=Cc1cccnc1,InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H,pKaH1,3.75,,No details,E,Uncertain,T20,, Other measurements: C1,"pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5203,O=Cc1ccncc1,InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H,pKaH1,4.55,,No details,E,Uncertain,T20,, Other measurements: C1,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5203,O=Cc1ccncc1,InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H,pKaH1,4.58,,No details,O,Uncertain,T20,, Other measurements: C1,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5203,O=Cc1ccncc1,InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H,pKaH1,4.5,25,"C=0.01M, I=0.01-0.15",E3bg,Approximate,L6,, Other measurements: C1,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5203,O=Cc1ccncc1,InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H,pKaH1,4.6,25,"I=.132(NaCl), ""mixed"" constant",Polarog.,Approximate,L6,, Other measurements: C1,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5203,O=Cc1ccncc1,InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H,pKaH1,4.52,25,I=0.02-0.1001,R4,Approximate,F5,, Other measurements: C1,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5205,COC(=O)c1ccc(O)nc1C(=O)OC,"InChI=1S/C9H9NO5/c1-14-8(12)5-3-4-6(11)10-7(5)9(13)15-2/h3-4H,1-2H3,(H,10,11)",pKaH1,-1.53,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45c,,,"pyridine, 2-hydroxy-5,6-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5205,COC(=O)c1ccc(O)nc1C(=O)OC,"InChI=1S/C9H9NO5/c1-14-8(12)5-3-4-6(11)10-7(5)9(13)15-2/h3-4H,1-2H3,(H,10,11)",pKa1,6.91,20,"C=10-4M, I=0.01",O5,Approximate,S45c,,,"pyridine, 2-hydroxy-5,6-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5206,COC(=O)c1cc(O)cc(C(=O)OC)n1,"InChI=1S/C9H9NO5/c1-14-8(12)6-3-5(11)4-7(10-6)9(13)15-2/h3-4H,1-2H3,(H,10,11)",pKaH1,0.5,20,In aq. H2SO4 solutions,O6,Approximate,G22,,,"pyridine, 4-hydroxy-2,6-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5206,COC(=O)c1cc(O)cc(C(=O)OC)n1,"InChI=1S/C9H9NO5/c1-14-8(12)6-3-5(11)4-7(10-6)9(13)15-2/h3-4H,1-2H3,(H,10,11)",pKa1,6.25,20,I=0.01 phosphate buffer,O5,Approximate,G22,,,"pyridine, 4-hydroxy-2,6-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5207,COCc1ccc(O)nc1COC,"InChI=1S/C9H13NO3/c1-12-5-7-3-4-9(11)10-8(7)6-13-2/h3-4H,5-6H2,1-2H3,(H,10,11)",pKaH1,0.55,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45b,,,"pyridine, 2-hydroxy-5,6-di(methoxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5207,COCc1ccc(O)nc1COC,"InChI=1S/C9H13NO3/c1-12-5-7-3-4-9(11)10-8(7)6-13-2/h3-4H,5-6H2,1-2H3,(H,10,11)",pKa1,11.06,20,"C=10-4M, I=0.01",O5,Approximate,S45b,,,"pyridine, 2-hydroxy-5,6-di(methoxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5208,CSCc1ccc(O)nc1CSC,"InChI=1S/C9H13NOS2/c1-12-5-7-3-4-9(11)10-8(7)6-13-2/h3-4H,5-6H2,1-2H3,(H,10,11)",pKaH1,0.76,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45b,,,"pyridine, 2-hydroxy-5,6-di(methylthiomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5208,CSCc1ccc(O)nc1CSC,"InChI=1S/C9H13NOS2/c1-12-5-7-3-4-9(11)10-8(7)6-13-2/h3-4H,5-6H2,1-2H3,(H,10,11)",pKa1,11.19,20,"C=10-4M, I=0.01",O5,Approximate,S45b,,,"pyridine, 2-hydroxy-5,6-di(methylthiomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5209,CC(O)c1ccccn1,"InChI=1S/C7H9NO/c1-6(9)7-4-2-3-5-8-7/h2-6,9H,1H3",pKaH1,4.8,25,C=0.01M14,E3bg,Uncertain,L39,,,"pyridine, 2-(1-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5210,OCCc1ccccn1,"InChI=1S/C7H9NO/c9-6-4-7-3-1-2-5-8-7/h1-3,5,9H,4,6H2",pKaH1,5.31,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 2-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5211,OCCc1ccncc1,"InChI=1S/C7H9NO/c9-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2",pKaH1,5.6,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 4-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5212,OCCNCc1ccccn1,"InChI=1S/C8H12N2O/c11-6-5-9-7-8-3-1-2-4-10-8/h1-4,9,11H,5-7H2",pKaH1,7.94,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-hydroxyethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5212,OCCNCc1ccccn1,"InChI=1S/C8H12N2O/c11-6-5-9-7-8-3-1-2-4-10-8/h1-4,9,11H,5-7H2",pKaH2,3.15,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-hydroxyethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5213,Cc1cccc(C(C)O)n1,"InChI=1S/C8H11NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5,7,10H,1-2H3",pKaH1,5.2,25,C=0.01M,E3bg,Uncertain,L39,,,"pyridine, 2-(1-hydroxyethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5213,Cc1cccc(C(C)O)n1,"InChI=1S/C8H11NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5,7,10H,1-2H3",pKa1,14,25,C=0.01M,E3bg,Uncertain,L39,,,"pyridine, 2-(1-hydroxyethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5214,Cc1cccc(CCO)n1,"InChI=1S/C8H11NO/c1-7-3-2-4-8(9-7)5-6-10/h2-4,10H,5-6H2,1H3",pKaH1,6.1,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 2-(2-hydroxyethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5215,COc1ncccc1O,"InChI=1S/C6H7NO2/c1-9-6-5(8)3-2-4-7-6/h2-4,8H,1H3",pKaH1,2.1,20,,O6,Approximate,S45,,,"pyridine, 3-hydroxy-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5215,COc1ncccc1O,"InChI=1S/C6H7NO2/c1-9-6-5(8)3-2-4-7-6/h2-4,8H,1H3",pKa1,8.65,20,,E3bg,Approximate,S45,,,"pyridine, 3-hydroxy-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5216,OCc1ccccn1,"InChI=1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2",pKaH1,4.86,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5216,OCc1ccccn1,"InChI=1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2",pKaH1,4.4,25,C=0.01M,E3bg,Uncertain,L39,,,"pyridine, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5216,OCc1ccccn1,"InChI=1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2",pKa1,14,25,C=0.01M,E3bg,Uncertain,L39,,,"pyridine, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5216,OCc1ccccn1,"InChI=1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2",pKaH1,4.8,not_stated,C=0.01M,E,Uncertain,G37,,,"pyridine, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5217,OCc1cccnc1,"InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2",pKaH1,4.9,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 3-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5217,OCc1cccnc1,"InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2",pKaH1,4.95,not_stated,"C=0.01M, I=0.02-0.1(K2SO4)",E,Uncertain,G37,,,"pyridine, 3-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5218,OCc1ccncc1,"InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2",pKaH1,5.33,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5218,OCc1ccncc1,"InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2",pKaH1,5.45,not_stated,"C=0.01M, I=0.02-0.1(K2SO4)",E,Uncertain,G37,,,"pyridine, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5219,Cc1cccc(CO)n1,"InChI=1S/C7H9NO/c1-6-3-2-4-7(5-9)8-6/h2-4,9H,5H2,1H3",pKaH1,5.43,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 2-hydroxymethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5220,OCCCc1ccccn1,"InChI=1S/C8H11NO/c10-7-3-5-8-4-1-2-6-9-8/h1-2,4,6,10H,3,5,7H2",pKaH1,5.61,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 2-(3-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5221,OCCCc1cccnc1,"InChI=1S/C8H11NO/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5,7,10H,2,4,6H2",pKaH1,5.47,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 3-(3-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5222,OCCCc1ccncc1,"InChI=1S/C8H11NO/c10-7-1-2-8-3-5-9-6-4-8/h3-6,10H,1-2,7H2",pKaH1,5.84,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 4-(3-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5223,COc1ccc(I)cn1,"InChI=1S/C6H6INO/c1-9-6-3-2-5(7)4-8-6/h2-4H,1H3",pKaH1,1.51,20,,O6,Approximate,S45,,,"pyridine, 5-iodo-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp5224,CC(C)c1ccncc1,"InChI=1S/C8H11N/c1-7(2)8-3-5-9-6-4-8/h3-7H,1-2H3",pKaH1,6.04,25,I=0.005-0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5225,CC(C)c1cnccc1[N+](=O)[O-],"InChI=1S/C8H10N2O2/c1-6(2)7-5-9-4-3-8(7)10(11)12/h3-6H,1-2H3",pKaH1,2.29,5.4,,E3bg,Approximate,E21,,,"pyridine, 3-isopropyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5225,CC(C)c1cnccc1[N+](=O)[O-],"InChI=1S/C8H10N2O2/c1-6(2)7-5-9-4-3-8(7)10(11)12/h3-6H,1-2H3",pKaH1,2.22,20,,E3bg,Approximate,E21,,,"pyridine, 3-isopropyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5225,CC(C)c1cnccc1[N+](=O)[O-],"InChI=1S/C8H10N2O2/c1-6(2)7-5-9-4-3-8(7)10(11)12/h3-6H,1-2H3",pKaH1,2.13,35,,E3bg,Approximate,E21,,,"pyridine, 3-isopropyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5226,O=[N+]([O-])c1cccnc1S,"InChI=1S/C5H4N2O2S/c8-7(9)4-2-1-3-6-5(4)10/h1-3H,(H,6,10)",pKaH1,-2.49,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B20,,,"pyridine, 2-mercapto-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5226,O=[N+]([O-])c1cccnc1S,"InChI=1S/C5H4N2O2S/c8-7(9)4-2-1-3-6-5(4)10/h1-3H,(H,6,10)",pKa1,6.9,20,"C=10-4M, I=0.01",O5,Approximate,B20,,,"pyridine, 2-mercapto-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5227,O=[N+]([O-])c1ccc(S)nc1,"InChI=1S/C5H4N2O2S/c8-7(9)4-1-2-5(10)6-3-4/h1-3H,(H,6,10)",pKaH1,-3,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B20,,,"pyridine, 2-mercapto-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5227,O=[N+]([O-])c1ccc(S)nc1,"InChI=1S/C5H4N2O2S/c8-7(9)4-1-2-5(10)6-3-4/h1-3H,(H,6,10)",pKa1,6.59,20,C=4x10-5M spectrophotometric titration,O5,Approximate,B20,,,"pyridine, 2-mercapto-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5228,COc1ccccn1,"InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,3.28,20,,E3bg,Uncertain,S45,,,"pyridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5229,COc1cccnc1,"InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,4.78,25,I=0.005-0.025,"O1, R4",Approximate,F5,,,"pyridine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5230,COc1ccncc1,"InChI=1S/C6H7NO/c1-8-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.58,25,I=0.005-0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5231,COC(=O)c1cc(OC)cc(C(=O)OC)n1,"InChI=1S/C10H11NO5/c1-14-6-4-7(9(12)15-2)11-8(5-6)10(13)16-3/h4-5H,1-3H3",pKaH1,0.18,20,In aq. H2SO4 solutions,O6,Approximate,G22,,,"pyridine, 4-methoxy-2,6-bis(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5232,COC(=O)c1cccnc1,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3",pKaH1,3.09,25,I=0.02-0.10,"O1, R4",Approximate,F5,,,"pyridine, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5233,COC(=O)c1ccncc1,"InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3",pKaH1,3.49,25,I=0.005-0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5234,COC(=O)c1ccc(OC)nc1C(=O)OC,"InChI=1S/C10H11NO5/c1-14-7-5-4-6(9(12)15-2)8(11-7)10(13)16-3/h4-5H,1-3H3",pKaH1,-2.27,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45c,,,"pyridine, 2-methoxy-5,6-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5235,COCc1ccc(OC)nc1COC,"InChI=1S/C10H15NO3/c1-12-6-8-4-5-10(14-3)11-9(8)7-13-2/h4-5H,6-7H2,1-3H3",pKaH1,2.55,20,"C=10-4M, I=0.01",O5,Approximate,S45b,,,"pyridine, 2-methoxy-5,6-di(methoxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5236,COc1ccc(C)c(C)n1,"InChI=1S/C8H11NO/c1-6-4-5-8(10-3)9-7(6)2/h4-5H,1-3H3",pKaH1,4.86,20,"C=10-4M, I=0.01",O6,Approximate,S45b,,,"pyridine, 2-methoxy-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5237,COc1ccc(CSC)c(CSC)n1,"InChI=1S/C10H15NOS2/c1-12-10-5-4-8(6-13-2)9(11-10)7-14-3/h4-5H,6-7H2,1-3H3",pKaH1,2.64,20,"C=10-4M, I=0.01",O5,Approximate,S45b,,,"pyridine, 2-methoxy-5,6-di(methythiomethyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5238,COc1ccc(C)cn1,"InChI=1S/C7H9NO/c1-6-3-4-7(9-2)8-5-6/h3-5H,1-2H3",pKaH1,3.73,20,,E3bg,Approximate,S45,,,"pyridine, 2-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5239,COc1ccncc1[N+](=O)[O-],"InChI=1S/C6H6N2O3/c1-11-6-2-3-7-4-5(6)8(9)10/h2-4H,1H3",pKaH1,2.63,not_stated,C=0.015M,E3bg,Uncertain,J12,,,"pyridine, 4-methoxy-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5240,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.995,20,,E3bg,Reliable,P38,,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5240,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.957,25,,E3bg,Reliable,P38,,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5240,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,6.06,25,"I=0.1,""mixed"" constant",E3bg,Approximate,K1,,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5240,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,6.05,20,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5240,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.87,30,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5240,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.69,40,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5240,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.57,50,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5241,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.751,20,Other measurements: K1,E3bg,Reliable,P38,, Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5241,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.703,25,Other measurements: K1,E3bg,Reliable,P38,, Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5241,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.617,30,Other measurements: K1,E3bg,Reliable,P38,, Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5241,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.67,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,, Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5241,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.75,20,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results, Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5241,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.58,30,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results, Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5241,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.42,40,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results, Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5241,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.31,50,,O5,Approximate,P16,Thermodynamic quantities are calculated from the results, Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5242,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.06,20,,E3bg,Reliable,P38,,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5242,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,5.992,25,,E3bg,Reliable,P38,,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5242,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,5.942,30,,E3bg,Reliable,P38,,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5242,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.03,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5242,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.1,20,"I=0.001 (Kcl), C~10-4M",O5,Approximate,P16,,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5242,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,5.92,30,"I=0.001 (Kcl), C~10-4M",O5,Approximate,P16,,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5242,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,5.74,40,"I=0.001 (Kcl), C~10-4M",O5,Approximate,P16,,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5243,CNc1ncccc1[N+](=O)[O-],"InChI=1S/C6H7N3O2/c1-7-6-5(9(10)11)3-2-4-8-6/h2-4H,1H3,(H,7,8)",pKaH1,2.41,20,,O5,Approximate,B88,,,"pyridine, 2-methylamino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5244,CNc1ccc([N+](=O)[O-])cn1,"InChI=1S/C6H7N3O2/c1-7-6-3-2-5(4-8-6)9(10)11/h2-4H,1H3,(H,7,8)",pKaH1,2.74,20,,O5,Approximate,B88,,,"pyridine, 2-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5245,CNc1ccncc1[N+](=O)[O-],"InChI=1S/C6H7N3O2/c1-7-5-2-3-8-4-6(5)9(10)11/h2-4H,1H3,(H,7,8)",pKaH1,5.19,20,C=4x10-5M,O5,Approximate,B15,,,"pyridine, 4-methylamino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5246,Cc1cccnc1N[N+](=O)[O-],"InChI=1S/C6H7N3O2/c1-5-3-2-4-7-6(5)8-9(10)11/h2-4H,1H3,(H,7,8)",pKaH1,-0.89,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"pyridine, 3-methyl-2-nitramino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5246,Cc1cccnc1N[N+](=O)[O-],"InChI=1S/C6H7N3O2/c1-5-3-2-4-7-6(5)8-9(10)11/h2-4H,1H3,(H,7,8)",pKa1,5.9,20,In aq. H2SO4 solutions,O5,Approximate,B70,,,"pyridine, 3-methyl-2-nitramino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5248,Cc1cc([N+](=O)[O-])cnc1N[N+](=O)[O-],"InChI=1S/C6H6N4O4/c1-4-2-5(9(11)12)3-7-6(4)8-10(13)14/h2-3H,1H3,(H,7,8)",pKaH1,-3.45,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"pyridine, 3-methyl-2-nitramino-5-nitro-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5248,Cc1cc([N+](=O)[O-])cnc1N[N+](=O)[O-],"InChI=1S/C6H6N4O4/c1-4-2-5(9(11)12)3-7-6(4)8-10(13)14/h2-3H,1H3,(H,7,8)",pKa1,3.59,20,In aq. H2SO4 solutions,O5,Approximate,B70,,,"pyridine, 3-methyl-2-nitramino-5-nitro-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5249,Cc1cnccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c1-5-4-7-3-2-6(5)8(9)10/h2-4H,1H3",pKaH1,2.29,5.4,Thermodynamic quantities are derived from the result,E3bg,Approximate,E21,,,"pyridine, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp5249,Cc1cnccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c1-5-4-7-3-2-6(5)8(9)10/h2-4H,1H3",pKaH1,2.23,20,Thermodynamic quantities are derived from the result,E3bg,Approximate,E21,,,"pyridine, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp5249,Cc1cnccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c1-5-4-7-3-2-6(5)8(9)10/h2-4H,1H3",pKaH1,2.14,35,Thermodynamic quantities are derived from the result,E3bg,Approximate,E21,,,"pyridine, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp5250,CS(=O)c1ccccn1,"InChI=1S/C6H7NOS/c1-9(8)6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,-0.16,20,"C=10-4M, Ho scale",O6,Uncertain,B23,,,"pyridine, 2-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5251,CS(=O)c1ccncc1,"InChI=1S/C6H7NOS/c1-9(8)6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,2.94,20,"C=10-4M, I=0.01",O5,Approximate,B23,,,"pyridine, 4-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5252,CS(=O)(=O)c1ccccn1,"InChI=1S/C6H7NO2S/c1-10(8,9)6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,-1.5,20,"C=3x10-5M, Ho scale",O6,Uncertain,B21,,,"pyridine, 2-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5253,CS(=O)(=O)c1ccncc1,"InChI=1S/C6H7NO2S/c1-10(8,9)6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,1.62,20,"C=3x10-5M, aq. HCl solutions, Ho scale",O6,Approximate,B21,,,"pyridine, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5254,CSc1ccncc1,"InChI=1S/C6H7NS/c1-8-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,1.98,20,"In aq. HCl solutions, spectrophotometric titration",O5,Approximate,B20,,,"pyridine, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5255,CSCc1ccccn1,"InChI=1S/C7H9NS/c1-9-6-7-4-2-3-5-8-7/h2-5H,6H2,1H3",pKaH1,4.61,25,"I=0.1, ""mixed"" constant",E3bg,Approximate,K1,,,"pyridine, 2-methylthiomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5255,CSCc1ccccn1,"InChI=1S/C7H9NS/c1-9-6-7-4-2-3-5-8-7/h2-5H,6H2,1H3",pKaH1,4.67,25,"I=0.1, ""mixed"" constant",O5,Approximate,K1,,,"pyridine, 2-methylthiomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5256,CSc1ccc([N+](=O)[O-])cn1,"InChI=1S/C6H6N2O2S/c1-11-6-3-2-5(4-7-6)8(9)10/h2-4H,1H3",pKaH1,-0.29,20,"C=3x10-5M. - Ho scale, aq. HCl solutions",O6,Uncertain,B20,,,"pyridine, 2-methylthio-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5257,O=[N+]([O-])c1cccnc1,InChI=1S/C5H4N2O2/c8-7(9)5-2-1-3-6-4-5/h1-4H,pKaH1,1.18,25,,"O1, R4",Approximate,F5,,,"pyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5258,O=[N+]([O-])c1ccncc1,InChI=1S/C5H4N2O2/c8-7(9)5-1-3-6-4-2-5/h1-4H,pKaH1,1.65,5.4,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5258,O=[N+]([O-])c1ccncc1,InChI=1S/C5H4N2O2/c8-7(9)5-1-3-6-4-2-5/h1-4H,pKaH1,1.61,20,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5258,O=[N+]([O-])c1ccncc1,InChI=1S/C5H4N2O2/c8-7(9)5-1-3-6-4-2-5/h1-4H,pKaH1,1.57,35,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5258,O=[N+]([O-])c1ccncc1,InChI=1S/C5H4N2O2/c8-7(9)5-1-3-6-4-2-5/h1-4H,pKaH1,1.39,25,,"O1, R4",Approximate,F5,,,"pyridine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5261,Brc1nc(Br)c(Br)c(Br)c1Br,InChI=1S/C5Br5N/c6-1-2(7)4(9)11-5(10)3(1)8,pKaH1,-5.23,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3,4,5,6-pentabromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5262,O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C10H5NO10/c12-6(13)1-2(7(14)15)4(9(18)19)11-5(10(20)21)3(1)8(16)17/h(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa1,0.5,25,,E3bg,Very uncertain,O5,,,"pyridine, pentacarboxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp5262,O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C10H5NO10/c12-6(13)1-2(7(14)15)4(9(18)19)11-5(10(20)21)3(1)8(16)17/h(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa2,1.97,25,,E3bg,Uncertain,O5,,,"pyridine, pentacarboxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,25 (assumed), -perrin_supp5262,O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C10H5NO10/c12-6(13)1-2(7(14)15)4(9(18)19)11-5(10(20)21)3(1)8(16)17/h(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa3,3.46,25,,E3bg,Uncertain,O5,,,"pyridine, pentacarboxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,25 (assumed), -perrin_supp5262,O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C10H5NO10/c12-6(13)1-2(7(14)15)4(9(18)19)11-5(10(20)21)3(1)8(16)17/h(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa4,4.91,25,,E3bg,Uncertain,O5,,,"pyridine, pentacarboxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,25 (assumed), -perrin_supp5262,O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C10H5NO10/c12-6(13)1-2(7(14)15)4(9(18)19)11-5(10(20)21)3(1)8(16)17/h(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa5,6.43,25,,E3bg,Uncertain,O5,,,"pyridine, pentacarboxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,25 (assumed), -perrin_supp5263,Clc1nc(Cl)c(Cl)c(Cl)c1Cl,InChI=1S/C5Cl5N/c6-1-2(7)4(9)11-5(10)3(1)8,pKaH1,-6.02,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3,4,5,6-pentachloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5264,O=C(Cc1ccccn1)c1ccccc1,"InChI=1S/C13H11NO/c15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14-12/h1-9H,10H2",pKaH1,5.03,not_stated,C=0.004M,O5,Uncertain,K9,,,"pyridine, 2-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5264,O=C(Cc1ccccn1)c1ccccc1,"InChI=1S/C13H11NO/c15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14-12/h1-9H,10H2",pKa1,13.27,not_stated,C=0.004M,O6,Uncertain,K9,,,"pyridine, 2-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5265,O=C(Cc1cccnc1)c1ccccc1,"InChI=1S/C13H11NO/c15-13(12-6-2-1-3-7-12)9-11-5-4-8-14-10-11/h1-8,10H,9H2",pKaH1,4.87,not_stated,Insufficient details,E3bg,Uncertain,K9,,,"pyridine, 3-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5265,O=C(Cc1cccnc1)c1ccccc1,"InChI=1S/C13H11NO/c15-13(12-6-2-1-3-7-12)9-11-5-4-8-14-10-11/h1-8,10H,9H2",pKa1,13.71,not_stated,C=0.006M,O6,Uncertain,K9,,,"pyridine, 3-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5266,O=C(Cc1ccncc1)c1ccccc1,"InChI=1S/C13H11NO/c15-13(12-4-2-1-3-5-12)10-11-6-8-14-9-7-11/h1-9H,10H2",pKaH1,4.93,not_stated,Insufficient details,E3bg,Uncertain,K9,,,"pyridine, 4-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5266,O=C(Cc1ccncc1)c1ccccc1,"InChI=1S/C13H11NO/c15-13(12-4-2-1-3-5-12)10-11-6-8-14-9-7-11/h1-9H,10H2",pKa1,12.46,not_stated,C=0.005M,O6,Uncertain,K9,,,"pyridine, 4-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5270,c1ccc(-c2ccccn2)cc1,InChI=1S/C11H9N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-9H,pKaH1,4.77,25,"I=0.1, ""mixed"" constant",E3bg,Approximate,K1,,,"pyridine, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5271,c1ccc(-c2ccncc2)cc1,InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H,pKaH1,5.35,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5272,O=S(=O)(Cc1ccccn1)c1ccccc1,"InChI=1S/C12H11NO2S/c14-16(15,12-7-2-1-3-8-12)10-11-6-4-5-9-13-11/h1-9H,10H2",pKaH1,2.54,,Insufficient experimental details,O5,Uncertain,G17,,,"pyridine, 2-phenylsulphonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5273,O=S(=O)(Cc1cccnc1)c1ccccc1,"InChI=1S/C12H11NO2S/c14-16(15,12-6-2-1-3-7-12)10-11-5-4-8-13-9-11/h1-9H,10H2",pKaH1,3.67,,Insufficient experimental details,O5,Uncertain,G17,,,"pyridine, 3-phenylsulphonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5274,O=S(=O)(Cc1ccncc1)c1ccccc1,"InChI=1S/C12H11NO2S/c14-16(15,12-4-2-1-3-5-12)10-11-6-8-13-9-7-11/h1-9H,10H2",pKaH1,3.75,,Insufficient experimental details,O5,Uncertain,G17,,,"pyridine, 4-phenylsulphonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5276,CCCc1ccncc1,"InChI=1S/C8H11N/c1-2-3-8-4-6-9-7-5-8/h4-7H,2-3H2,1H3",pKaH1,6.05,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5277,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.48,25,"I=0.1 (KCl), , concentration constant",E3bg,Approximate,I6,, Other measurements: A55,"pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5277,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.51,25,"I=0.1 (KCl), concentration constant, acetate buffers",O5,Approximate,I6,, Other measurements: A55,"pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5277,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.62,30.3,"I=1(KCl), C=0.03M, ""mixed"" constant",E3bg,Approximate,D5,, Other measurements: A55,"pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5277,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.33,25,"I=0.1-1.0, extrapolated to I=0",E3bg,Approximate,M1,, Other measurements: A55,"pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5278,c1cc(-c2ccncc2)ccn1,InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H,pKaH1,4.82,26,"I=0.05-0.20, extrapolated to I=0",E3bg,Approximate,M25,,,"pyridine, 4-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5278,c1cc(-c2ccncc2)ccn1,InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H,pKaH2,3.03,26,"I=0.05-0.20, extrapolated to I=0",E3bg,Approximate,M25,,,"pyridine, 4-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5279,C(=C/c1ccccn1)\c1ccccn1,InChI=1S/C12H10N2/c1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12/h1-10H/b8-7+,pKaH1,4.8,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra",O,Uncertain,B40,,,"pyridine, trans-2-(2-pyridyl)ethenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,~25,10% ethanol -perrin_supp5279,C(=C/c1ccccn1)\c1ccccn1,InChI=1S/C12H10N2/c1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12/h1-10H/b8-7+,pKaH2,2.4,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra",O,Uncertain,B40,,,"pyridine, trans-2-(2-pyridyl)ethenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,~25,10% ethanol -perrin_supp5280,C(=C/c1ccccn1)\c1cccnc1,InChI=1S/C12H10N2/c1-2-9-14-12(5-1)7-6-11-4-3-8-13-10-11/h1-10H/b7-6+,pKaH1,5,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra",O,Uncertain,B40,,,"pyridine, trans-2-(3-pyridylethenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,~25,10% ethanol -perrin_supp5280,C(=C/c1ccccn1)\c1cccnc1,InChI=1S/C12H10N2/c1-2-9-14-12(5-1)7-6-11-4-3-8-13-10-11/h1-10H/b7-6+,pKaH2,3,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra",O,Uncertain,B40,,,"pyridine, trans-2-(3-pyridylethenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,~25,10% ethanol -perrin_supp5281,C(=C/c1ccccn1)\c1ccncc1,InChI=1S/C12H10N2/c1-2-8-14-12(3-1)5-4-11-6-9-13-10-7-11/h1-10H/b5-4+,pKaH1,5.5,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra",O,Uncertain,B40,,,"pyridine, trans-2-(4-pyridylethenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,~25,10% ethanol -perrin_supp5281,C(=C/c1ccccn1)\c1ccncc1,InChI=1S/C12H10N2/c1-2-8-14-12(3-1)5-4-11-6-9-13-10-7-11/h1-10H/b5-4+,pKaH2,2.9,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra",O,Uncertain,B40,,,"pyridine, trans-2-(4-pyridylethenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,~25,10% ethanol -perrin_supp5282,C(=C/c1cccnc1)\c1cccnc1,InChI=1S/C12H10N2/c1-3-11(9-13-7-1)5-6-12-4-2-8-14-10-12/h1-10H/b6-5+,pKaH1,5,2.65,"I=0.1(KCl), 10% ethanol, fluorescence spectra",O,Uncertain,B40,,,"pyridine, trans-3-(3-pyridylethenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,~2.65,10% ethanol -perrin_supp5282,C(=C/c1cccnc1)\c1cccnc1,InChI=1S/C12H10N2/c1-3-11(9-13-7-1)5-6-12-4-2-8-14-10-12/h1-10H/b6-5+,pKaH2,2.65,2.65,"I=0.1(KCl), 10% ethanol, fluorescence spectra",O,Uncertain,B40,,,"pyridine, trans-3-(3-pyridylethenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,~2.65,10% ethanol -perrin_supp5283,C(=C/c1cccnc1)\c1ccncc1,InChI=1S/C12H10N2/c1-2-12(10-14-7-1)4-3-11-5-8-13-9-6-11/h1-10H/b4-3+,pKaH1,5.6,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra",O,Uncertain,B40,,,"pyridine, trans-3-(4-pyridylethenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,~25,10% ethanol -perrin_supp5283,C(=C/c1cccnc1)\c1ccncc1,InChI=1S/C12H10N2/c1-2-12(10-14-7-1)4-3-11-5-8-13-9-6-11/h1-10H/b4-3+,pKaH2,3.35,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra",O,Uncertain,B40,,,"pyridine, trans-3-(4-pyridylethenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,~25,10% ethanol -perrin_supp5284,C(=C/c1ccncc1)\c1ccncc1,InChI=1S/C12H10N2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-10H/b2-1+,pKaH1,5.6,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra",O,Uncertain,B40,,,"pyridine, trans-4-(4-pyridylethenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,~25,10% ethanol -perrin_supp5284,C(=C/c1ccncc1)\c1ccncc1,InChI=1S/C12H10N2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-10H/b2-1+,pKaH2,3.65,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra",O,Uncertain,B40,,,"pyridine, trans-4-(4-pyridylethenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,~25,10% ethanol -perrin_supp5285,c1ccc(CCNCCc2ccccn2)nc1,"InChI=1S/C14H17N3/c1-3-9-16-13(5-1)7-11-15-12-8-14-6-2-4-10-17-14/h1-6,9-10,15H,7-8,11-12H2",pKaH1,8.95,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-pyridylethylaminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5285,c1ccc(CCNCCc2ccccn2)nc1,"InChI=1S/C14H17N3/c1-3-9-16-13(5-1)7-11-15-12-8-14-6-2-4-10-17-14/h1-6,9-10,15H,7-8,11-12H2",pKaH2,4.08,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-pyridylethylaminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5285,c1ccc(CCNCCc2ccccn2)nc1,"InChI=1S/C14H17N3/c1-3-9-16-13(5-1)7-11-15-12-8-14-6-2-4-10-17-14/h1-6,9-10,15H,7-8,11-12H2",pKaH3,3.4,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-pyridylethylaminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5286,c1ccc(CCNCc2ccccn2)nc1,"InChI=1S/C13H15N3/c1-3-8-15-12(5-1)7-10-14-11-13-6-2-4-9-16-13/h1-6,8-9,14H,7,10-11H2",pKaH1,8.2,25,"I=0.1(KNO3)., concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-pyridylmethylaminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5286,c1ccc(CCNCc2ccccn2)nc1,"InChI=1S/C13H15N3/c1-3-8-15-12(5-1)7-10-14-11-13-6-2-4-9-16-13/h1-6,8-9,14H,7,10-11H2",pKaH2,4,25,"I=0.1(KNO3)., concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-pyridylmethylaminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5286,c1ccc(CCNCc2ccccn2)nc1,"InChI=1S/C13H15N3/c1-3-8-15-12(5-1)7-10-14-11-13-6-2-4-9-16-13/h1-6,8-9,14H,7,10-11H2",pKaH3,2.22,25,"I=0.1(KNO3)., concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-pyridylmethylaminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5287,c1ccc(CNCCNCc2ccccn2)nc1,"InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2",pKaH1,8.28,25,"I=0.1(KCl), C=0.01M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5287,c1ccc(CNCCNCc2ccccn2)nc1,"InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2",pKaH2,5.47,25,"I=0.1(KCl), C=0.01M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5287,c1ccc(CNCCNCc2ccccn2)nc1,"InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2",pKaH3,2,25,"I=0.1(KCl), C=0.01M, f_HCl=0.796, concentration constants",E3bg,Uncertain,G34,,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp5287,c1ccc(CNCCNCc2ccccn2)nc1,"InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2",pKaH4,1.8,25,"I=0.1(KCl), C=0.01M, f_HCl=0.796, concentration constants",E3bg,Uncertain,G34,,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp5287,c1ccc(CNCCNCc2ccccn2)nc1,"InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2",pKaH1,8.34,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5287,c1ccc(CNCCNCc2ccccn2)nc1,"InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2",pKaH2,5.45,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5287,c1ccc(CNCCNCc2ccccn2)nc1,"InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2",pKaH3,1.81,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,L1,,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp5287,c1ccc(CNCCNCc2ccccn2)nc1,"InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2",pKaH4,1.62,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,L1,,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp5288,c1ccc(CNCc2ccccn2)nc1,"InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2",pKaH1,7.3,25,"I=0.1(KNO3), C=0.002M, concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5288,c1ccc(CNCc2ccccn2)nc1,"InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2",pKaH2,2.6,25,"I=0.1(KNO3), C=0.002M, concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5288,c1ccc(CNCc2ccccn2)nc1,"InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2",pKaH3,1.12,25,"I=0.1(KNO3), C=0.002M, concentration constants",E3bg,Uncertain,R22,,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp5288,c1ccc(CNCc2ccccn2)nc1,"InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2",pKaH1,7.27,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5288,c1ccc(CNCc2ccccn2)nc1,"InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2",pKaH2,2.41,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5288,c1ccc(CNCc2ccccn2)nc1,"InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2",pKaH3,1.75,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Uncertain,G34,,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp5289,c1cncc(CNCc2cccnc2)c1,"InChI=1S/C12H13N3/c1-3-11(7-13-5-1)9-15-10-12-4-2-6-14-8-12/h1-8,15H,9-10H2",pKaH1,7.15,25,"I=0.1(KNO3), C=0.002M, “mixed” constants",E3bg,Approximate,R20,,,"pyridine, 3-(3-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5289,c1cncc(CNCc2cccnc2)c1,"InChI=1S/C12H13N3/c1-3-11(7-13-5-1)9-15-10-12-4-2-6-14-8-12/h1-8,15H,9-10H2",pKaH2,3.9,25,"I=0.1(KNO3), C=0.002M, “mixed” constants",E3bg,Approximate,R20,,,"pyridine, 3-(3-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5289,c1cncc(CNCc2cccnc2)c1,"InChI=1S/C12H13N3/c1-3-11(7-13-5-1)9-15-10-12-4-2-6-14-8-12/h1-8,15H,9-10H2",pKaH3,2.95,25,"I=0.1(KNO3), C=0.002M, “mixed” constants",E3bg,Approximate,R20,,,"pyridine, 3-(3-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5290,C(=C/c1cccnc1)\c1ccccc1,InChI=1S/C13H11N/c1-2-5-12(6-3-1)8-9-13-7-4-10-14-11-13/h1-11H/b9-8+,pKaH1,4.75,25,"I=0.1(KCl), 15% ethanol, fluorescence spectra",O,Uncertain,B40,, For values of styrylpyridines and derivatives in 15% aqueous ethanol see C6,"pyridine, trans-3-styryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,~25,15% ethanol -perrin_supp5291,O=S(=O)(O)c1ccccn1,"InChI=1S/C5H5NO3S/c7-10(8,9)5-3-1-2-4-6-5/h1-4H,(H,7,8,9)",pKaH1,1.75,25,,O5,Approximate,E24,,,"pyridine, 2-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5292,O=S(=O)(O)c1cccnc1,"InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)",pKaH1,3.22,25,,O5,Approximate,E24,,,"pyridine, 3-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5293,O=S(=O)(O)c1ccncc1,"InChI=1S/C5H5NO3S/c7-10(8,9)5-1-3-6-4-2-5/h1-4H,(H,7,8,9)",pKaH1,3.44,25,,O5,Approximate,E24,,,"pyridine, 4-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5294,Brc1cnc(Br)c(Br)c1Br,InChI=1S/C5HBr4N/c6-2-1-10-5(9)4(8)3(2)7/h1H,pKaH1,-2.47,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3,4,5-tetrabromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5295,Brc1cc(Br)c(Br)nc1Br,InChI=1S/C5HBr4N/c6-2-1-3(7)5(9)10-4(2)8/h1H,pKaH1,-4.9,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3,5,6-tetrabromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5296,O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1C(=O)O,"InChI=1S/C9H5NO8/c11-6(12)2-1-3(7(13)14)5(9(17)18)10-4(2)8(15)16/h1H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa1,~1.2,25,,E3bg,Uncertain,O5,,,"pyridine, 2,3,5,6-tetracarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5296,O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1C(=O)O,"InChI=1S/C9H5NO8/c11-6(12)2-1-3(7(13)14)5(9(17)18)10-4(2)8(15)16/h1H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa2,2.54,25,,E3bg,Uncertain,O5,,,"pyridine, 2,3,5,6-tetracarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5296,O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1C(=O)O,"InChI=1S/C9H5NO8/c11-6(12)2-1-3(7(13)14)5(9(17)18)10-4(2)8(15)16/h1H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa3,4.16,25,,E3bg,Uncertain,O5,,,"pyridine, 2,3,5,6-tetracarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5296,O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1C(=O)O,"InChI=1S/C9H5NO8/c11-6(12)2-1-3(7(13)14)5(9(17)18)10-4(2)8(15)16/h1H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa4,5.58,25,,E3bg,Uncertain,O5,,,"pyridine, 2,3,5,6-tetracarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5297,Clc1cc(Cl)c(Cl)nc1Cl,InChI=1S/C5HCl4N/c6-2-1-3(7)5(9)10-4(2)8/h1H,pKaH1,-5.5,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3,5,6-tetrachloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5298,Cn1c(Cl)c(Cl)c(Cl)c(Cl)c1=O,InChI=1S/C6H3Cl4NO/c1-11-5(10)3(8)2(7)4(9)6(11)12/h1H3,pKaH1,-0.76,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 3,4,5,6-tetrachloro-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5299,CCOc1nc(Cl)c(Cl)c(Cl)c1Cl,"InChI=1S/C7H5Cl4NO/c1-2-13-7-5(10)3(8)4(9)6(11)12-7/h2H2,1H3",pKaH1,-1.72,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 3,4,5,6-tetrachloro-2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5300,CCOc1c(Cl)c(Cl)nc(Cl)c1Cl,"InChI=1S/C7H5Cl4NO/c1-2-13-5-3(8)6(10)12-7(11)4(5)9/h2H2,1H3",pKaH1,-4.5,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 2,3,5,6-tetrachloro-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5301,Oc1nc(Cl)c(Cl)c(Cl)c1Cl,"InChI=1S/C5HCl4NO/c6-1-2(7)4(9)10-5(11)3(1)8/h(H,10,11)",pKaH1,-1.2,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 3,4,5,6-tetrachloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5302,Oc1c(Cl)c(Cl)nc(Cl)c1Cl,"InChI=1S/C5HCl4NO/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11)",pKaH1,-4.1,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 2,3,5,6-tetrachloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5302,Oc1c(Cl)c(Cl)nc(Cl)c1Cl,"InChI=1S/C5HCl4NO/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11)",pKa1,2,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 2,3,5,6-tetrachloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 -perrin_supp5303,C[C@@H]1C=CCCN1C,"InChI=1S/C7H13N/c1-7-5-3-4-6-8(7)2/h3,5,7H,4,6H2,1-2H3/t7-/m1/s1",pKaH1,9.43,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5304,CC1=CCCN(C)C1,"InChI=1S/C7H13N/c1-7-4-3-5-8(2)6-7/h4H,3,5-6H2,1-2H3",pKaH1,9.29,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5305,CC1=CCN(C)CC1,"InChI=1S/C7H13N/c1-7-3-5-8(2)6-4-7/h3H,4-6H2,1-2H3",pKaH1,9.45,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5306,CC1CC=CCN1C,"InChI=1S/C7H13N/c1-7-5-3-4-6-8(7)2/h3-4,7H,5-6H2,1-2H3",pKaH1,9.49,25,"C=0.005M, value prob ably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5307,CC1=CCNC(C)C1,"InChI=1S/C7H13N/c1-6-3-4-8-7(2)5-6/h3,7-8H,4-5H2,1-2H3",pKaH1,10.23,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5308,CC1=CCCCN1C,"InChI=1S/C7H13N/c1-7-5-3-4-6-8(7)2/h5H,3-4,6H2,1-2H3",pKaH1,11.12,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,4,5,6-tetrahydro-1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5309,CC1(C)C=CC(=O)NC1=O,"InChI=1S/C7H9NO2/c1-7(2)4-3-5(9)8-6(7)10/h3-4H,1-2H3,(H,8,9,10)",pKaH1,-5.7,not_stated,"C=10-4M, in aq. H2SO4 solutions",O6,Uncertain,K12,,,"pyridine, 1,2,3,6-tetrahydro-3,3-dimethyl-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5310,CC(C)C1=CCNCC1,"InChI=1S/C8H15N/c1-7(2)8-3-5-9-6-4-8/h3,7,9H,4-6H2,1-2H3",pKaH1,10.36,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5311,CC(C)C1C=CCNC1,"InChI=1S/C8H15N/c1-7(2)8-4-3-5-9-6-8/h3-4,7-9H,5-6H2,1-2H3",pKaH1,10.14,25,C=0.005M. value probably low,E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5312,CN1CC=CCC1,"InChI=1S/C6H11N/c1-7-5-3-2-4-6-7/h2-3H,4-6H2,1H3",pKaH1,9.28,25,C=0.005M. value probably low,E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5313,CC1=CCCNC1,"InChI=1S/C6H11N/c1-6-3-2-4-7-5-6/h3,7H,2,4-5H2,1H3",pKaH1,10.17,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5314,CC1=CCNCC1,"InChI=1S/C6H11N/c1-6-2-4-7-5-3-6/h2,7H,3-5H2,1H3",pKaH1,10.29,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5315,CC1=CC(C)N(C)CC1,"InChI=1S/C8H15N/c1-7-4-5-9(3)8(2)6-7/h6,8H,4-5H2,1-3H3",pKaH1,9.7,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-1,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5316,CC1=CC(C)CCN1C,"InChI=1S/C8H15N/c1-7-4-5-9(3)8(2)6-7/h6-7H,4-5H2,1-3H3",pKaH1,11.03,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,4,5,6-tetrahydro-1,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5317,CC1=CCN(C)C(C)C1,"InChI=1S/C8H15N/c1-7-4-5-9(3)8(2)6-7/h4,8H,5-6H2,1-3H3",pKaH1,9.75,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5318,COC(=O)c1cc(C(=O)OC)c(C(=O)OC)nc1C(=O)OC,"InChI=1S/C13H13NO8/c1-19-10(15)6-5-7(11(16)20-2)9(13(18)22-4)14-8(6)12(17)21-3/h5H,1-4H3",pKaH1,1.99,25,,E3bg,Approximate,O5,,,"pyridine, 2,3,5,6-tetra(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5319,Cc1nc(C)c(C)c([N+](=O)[O-])c1C,InChI=1S/C9H12N2O2/c1-5-7(3)10-8(4)6(2)9(5)11(12)13/h1-4H3,pKaH1,4.28,5.4,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 2,3,5,6-tetramethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5319,Cc1nc(C)c(C)c([N+](=O)[O-])c1C,InChI=1S/C9H12N2O2/c1-5-7(3)10-8(4)6(2)9(5)11(12)13/h1-4H3,pKaH1,4.08,20,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 2,3,5,6-tetramethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5319,Cc1nc(C)c(C)c([N+](=O)[O-])c1C,InChI=1S/C9H12N2O2/c1-5-7(3)10-8(4)6(2)9(5)11(12)13/h1-4H3,pKaH1,3.9,35,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 2,3,5,6-tetramethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5320,c1ccc(-c2nccs2)nc1,InChI=1S/C8H6N2S/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-6H,pKaH1,2.3,25,I=0.1(KNO3),O5,Approximate,K2,,,"pyridine, 2-(2-thiazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5321,c1ccc(-c2cscn2)nc1,InChI=1S/C8H6N2S/c1-2-4-9-7(3-1)8-5-11-6-10-8/h1-6H,pKaH1,4.1,25,I=0.1(KNO3),O5,Approximate,K2,,,"pyridine, 2-(4-thiazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5322,c1ccc(-c2cncs2)nc1,InChI=1S/C8H6N2S/c1-2-4-10-7(3-1)8-5-9-6-11-8/h1-6H,pKaH1,2.79,25,I=0.1(KNO3),O5,Approximate,K2,,,"pyridine, 2-(5-thiazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5323,c1ccc(-c2cccs2)nc1,InChI=1S/C9H7NS/c1-2-6-10-8(4-1)9-5-3-7-11-9/h1-7H,pKaH1,5.59,25,"I=0.1, ""mixed"" constant",E3bg,Approximate,K1,,,"pyridine, 2-(2-thienyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5323,c1ccc(-c2cccs2)nc1,InChI=1S/C9H7NS/c1-2-6-10-8(4-1)9-5-3-7-11-9/h1-7H,pKaH1,5.58,25,"I=0.1, ""mixed"" constant",O5,Approximate,K1,,,"pyridine, 2-(2-thienyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5324,Brc1ccnc(Br)c1Br,InChI=1S/C5H2Br3N/c6-3-1-2-9-5(8)4(3)7/h1-2H,pKaH1,-1.07,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3,4-tribromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5325,Brc1ccc(Br)c(Br)n1,InChI=1S/C5H2Br3N/c6-3-1-2-4(7)9-5(3)8/h1-2H,pKaH1,-3.81,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3,6-tribromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5326,Brc1cc(Br)nc(Br)c1,InChI=1S/C5H2Br3N/c6-3-1-4(7)9-5(8)2-3/h1-2H,pKaH1,-3.36,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,4,6-tribromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 -perrin_supp5327,Brc1cncc(Br)c1Br,InChI=1S/C5H2Br3N/c6-3-1-9-2-4(7)5(3)8/h1-2H,pKaH1,0.45,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 3,4,5-tribromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5328,O=C(O)c1cncc(C(=O)O)c1C(=O)O,"InChI=1S/C8H5NO6/c10-6(11)3-1-9-2-4(7(12)13)5(3)8(14)15/h1-2H,(H,10,11)(H,12,13)(H,14,15)",pKa1,2.01,25,,E3bg,Uncertain,O5,,,"pyridine, 3,4,5-tricarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5328,O=C(O)c1cncc(C(=O)O)c1C(=O)O,"InChI=1S/C8H5NO6/c10-6(11)3-1-9-2-4(7(12)13)5(3)8(14)15/h1-2H,(H,10,11)(H,12,13)(H,14,15)",pKa2,3.69,25,,E3bg,Uncertain,O5,,,"pyridine, 3,4,5-tricarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5328,O=C(O)c1cncc(C(=O)O)c1C(=O)O,"InChI=1S/C8H5NO6/c10-6(11)3-1-9-2-4(7(12)13)5(3)8(14)15/h1-2H,(H,10,11)(H,12,13)(H,14,15)",pKa3,5.48,25,,E3bg,Uncertain,O5,,,"pyridine, 3,4,5-tricarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5329,Cn1cc(Cl)c(=O)c(Cl)c1Cl,"InChI=1S/C6H4Cl3NO/c1-10-2-3(7)5(11)4(8)6(10)9/h2H,1H3",pKaH1,-2.06,20,In aq. H2SO4 solutions,O6,Uncertain,G22,,,"pyridine, 2,3,5-trichloro-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5330,O=c1c(Cl)c[nH]c(Cl)c1Cl,"InChI=1S/C5H2Cl3NO/c6-2-1-9-5(8)3(7)4(2)10/h1H,(H,9,10)",pKaH1,-2.11,20,In aq. H2SO4 solutions,O6,Uncertain,G22,,,"pyridine, 2,3,5-trichloro-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5330,O=c1c(Cl)c[nH]c(Cl)c1Cl,"InChI=1S/C5H2Cl3NO/c6-2-1-9-5(8)3(7)4(2)10/h1H,(H,9,10)",pKa1,3.97,20,"In formate buffers, I=0.01",O5,Approximate,G22,,,"pyridine, 2,3,5-trichloro-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5331,COc1c(Cl)cnc(Cl)c1Cl,"InChI=1S/C6H4Cl3NO/c1-11-5-3(7)2-10-6(9)4(5)8/h2H,1H3",pKaH1,-2.06,20,In aq. H2SO4 solutions,O6,Uncertain,G22,,,"pyridine, 2,3,5-trichloro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5332,Cc1cc(C)nc(C)c1,"InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3",pKaH1,7.25,25,,E3bg,Approximate,O5,,,"pyridine, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH1,5.93,5,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH2,3.2,5,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH1,5.77,15,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH2,3.07,15,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH1,5.62,25,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH2,2.91,25,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH1,5.53,30,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH2,2.83,30,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH1,5.34,40,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH2,2.73,40,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH1,5.18,50,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH2,2.61,50,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH1,5.11,60,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH2,2.53,60,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH1,5.71,25,"C=0.001M, as hydrochloride",E3bg,Approximate,G33,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH2,2.87,25,"C=0.001M, as hydrochloride",E3bg,Approximate,G33,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5335,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.51,15,"I=0.001-.05, extrapolation against I^(1/2)",O5,Approximate,H18,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp5335,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.42,25,"I=0.001-.05, extrapolation against I^(1/2)",O5,Approximate,H18,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp5335,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.34,34,"I=0.001-.05, extrapolation against I^(1/2)",O5,Approximate,H18,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp5335,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.29,41.5,"I=0.001-.05, extrapolation against I^(1/2)",O5,Approximate,H18,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp5335,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.29,18.5,"I=0.001-.05, extrapolation against I^(1/2)",O5,Approximate,H18,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp5335,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.22,25,"I=0.001-.05, extrapolation against I^(1/2)",O5,Approximate,H18,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp5335,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.06,34,"I=0.001-.05, extrapolation against I^(1/2)",O5,Approximate,H18,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp5336,CC(=O)c1cccc[n+]1[O-],"InChI=1S/C7H7NO2/c1-6(9)7-4-2-3-5-8(7)10/h2-5H,1H3",pKaH1,-0.45,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5337,CC(=O)c1cc[n+]([O-])cc1,"InChI=1S/C7H7NO2/c1-6(9)7-2-4-8(10)5-3-7/h2-5H,1H3",pKaH1,-0.47,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5338,[O-][n+]1cccc(Br)c1,InChI=1S/C5H4BrNO/c6-5-2-1-3-7(8)4-5/h1-4H,pKaH1,-0.16,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5339,[O-][n+]1ccccc1Cl,InChI=1S/C5H4ClNO/c6-5-3-1-2-4-7(5)8/h1-4H,pKaH1,-0.81,not_stated,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J10,,,"pyridine 1-oxide, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5340,[O-][n+]1cccc(Cl)c1,InChI=1S/C5H4ClNO/c6-5-2-1-3-7(8)4-5/h1-4H,pKaH1,-0.13,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5341,[O-][n+]1ccc(Cl)cc1,InChI=1S/C5H4ClNO/c6-5-1-3-7(8)4-2-5/h1-4H,pKaH1,0.33,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5342,N#Cc1cccc[n+]1[O-],InChI=1S/C6H4N2O/c7-5-6-3-1-2-4-8(6)9/h1-4H,pKaH1,-2.08,not_stated,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J10,,,"pyridine 1-oxide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5342,N#Cc1cccc[n+]1[O-],InChI=1S/C6H4N2O/c7-5-6-3-1-2-4-8(6)9/h1-4H,pKaH1,-1.75,,HA scale,O6,Uncertain,J9,,,"pyridine 1-oxide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5343,[O-][n+]1cc(Br)cc(Br)c1,InChI=1S/C5H3Br2NO/c6-4-1-5(7)3-8(9)2-4/h1-3H,pKaH1,-0.85,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,,H2SO4 -perrin_supp5344,[O-][n+]1c(Cl)cccc1Cl,InChI=1S/C5H3Cl2NO/c6-4-2-1-3-5(7)8(4)9/h1-3H,pKaH1,-2.31,,HA scale,O6,Uncertain,J9,,,"pyridine 1-oxide, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5344,[O-][n+]1c(Cl)cccc1Cl,InChI=1S/C5H3Cl2NO/c6-4-2-1-3-5(7)8(4)9/h1-3H,pKaH1,-3.1,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J10,,,"pyridine 1-oxide, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5345,[O-][n+]1cc(Cl)cc(Cl)c1,InChI=1S/C5H3Cl2NO/c6-4-1-5(7)3-8(9)2-4/h1-3H,pKaH1,-0.94,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,J9,,,"pyridine 1-oxide, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5345,[O-][n+]1cc(Cl)cc(Cl)c1,InChI=1S/C5H3Cl2NO/c6-4-1-5(7)3-8(9)2-4/h1-3H,pKaH1,-1.01,,Ho scale,O6,Uncertain,J10,,,"pyridine 1-oxide, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5346,[O-][n+]1c(Cl)cccc1Cl,InChI=1S/C5H3Cl2NO/c6-4-2-1-3-5(7)8(4)9/h1-3H,pKaH1,-2.76,,HA scale,O6,Uncertain,J9,,,"pyridine 1-oxide, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5346,[O-][n+]1c(Cl)cccc1Cl,InChI=1S/C5H3Cl2NO/c6-4-2-1-3-5(7)8(4)9/h1-3H,pKaH1,-3.9,,"H scale, aq. H2SO4 solutions",O6,Uncertain,J10,,,"pyridine 1-oxide, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5347,O=[N+]([O-])c1c(Cl)c[n+]([O-])cc1Cl,InChI=1S/C5H2Cl2N2O3/c6-3-1-8(10)2-4(7)5(3)9(11)12/h1-2H,pKaH1,-2.23,,HA scale,O6,Uncertain,J9,,,"pyridine 1-oxide, 3,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5347,O=[N+]([O-])c1c(Cl)c[n+]([O-])cc1Cl,InChI=1S/C5H2Cl2N2O3/c6-3-1-8(10)2-4(7)5(3)9(11)12/h1-2H,pKaH1,-2.82,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J10,,,"pyridine 1-oxide, 3,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5348,COc1cc(OC)c[n+]([O-])c1,"InChI=1S/C7H9NO3/c1-10-6-3-7(11-2)5-8(9)4-6/h3-5H,1-2H3",pKaH1,0.9,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B38,,,"pyridine 1-oxide, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5349,COc1cc(OC)c([N+](=O)[O-])[n+]([O-])c1,"InChI=1S/C7H8N2O5/c1-13-5-3-6(14-2)7(9(11)12)8(10)4-5/h3-4H,1-2H3",pKaH1,-1.95,,HA scale,O6,Uncertain,J9,,,"pyridine 1-oxide, 3,5-dimethoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5349,COc1cc(OC)c([N+](=O)[O-])[n+]([O-])c1,"InChI=1S/C7H8N2O5/c1-13-5-3-6(14-2)7(9(11)12)8(10)4-5/h3-4H,1-2H3",pKaH1,-2.16,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J10,,,"pyridine 1-oxide, 3,5-dimethoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5350,Cc1cccc(C)[n+]1[O-],"InChI=1S/C7H9NO/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3",pKaH1,1.02,25,In aq. H2SO4 solutions,O6,Uncertain,K22,,,"pyridine 1-oxide, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5351,Cc1cc(C)c[n+]([O-])c1,"InChI=1S/C7H9NO/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3",pKaH1,1.16,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B38,,,"pyridine 1-oxide, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5352,Cc1cc([N+](=O)[O-])cc(C)[n+]1[O-],"InChI=1S/C7H8N2O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,1-2H3",pKaH1,-1.02,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,J9,,,"pyridine 1-oxide, 2,6-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5352,Cc1cc([N+](=O)[O-])cc(C)[n+]1[O-],"InChI=1S/C7H8N2O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,1-2H3",pKaH1,-1.1,,Ho scale,O6,Uncertain,J10,,,"pyridine 1-oxide, 2,6-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5353,Cc1c[n+]([O-])cc(C)c1[N+](=O)[O-],"InChI=1S/C7H8N2O3/c1-5-3-8(10)4-6(2)7(5)9(11)12/h3-4H,1-2H3",pKaH1,-0.59,,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,J9,,,"pyridine 1-oxide, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5354,O=[N+]([O-])c1cccc[n+]1[O-],InChI=1S/C5H4N2O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,pKaH1,-2.71,not_stated,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J8,,,"pyridine 1-oxide, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5354,O=[N+]([O-])c1cccc[n+]1[O-],InChI=1S/C5H4N2O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,pKaH1,-2.13,,HA scale,O6,Uncertain,J9,,,"pyridine 1-oxide, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5355,O=[N+]([O-])c1ccc[n+]([O-])c1,InChI=1S/C5H4N2O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,pKaH1,-1.07,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5356,O=[N+]([O-])c1cc[n+]([O-])cc1,InChI=1S/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,pKaH1,-1.75,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5357,Cc1cc(C)[n+]([O-])c(C)c1,"InChI=1S/C8H11NO/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3",pKaH1,1.98,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B38,,,"pyridine 1-oxide, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5358,c1cc[nH]c1,InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H,pKaH1,-4.4,,Literature value converted to HR’ scale,,,C12,,,Pyrrole,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp5359,Cc1ccc(C)n1-c1ccc(C(=O)O)cc1,"InChI=1S/C13H13NO2/c1-9-3-4-10(2)14(9)12-7-5-11(6-8-12)13(15)16/h3-8H,1-2H3,(H,15,16)",pKaH(alpha),-2.9,,"pK for alpha-protonation, from NMR, HR’ scale",O6,Uncertain,C12,,,"pyrrole, 1-(4-carboxy)phenyl-2,5-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5359,Cc1ccc(C)n1-c1ccc(C(=O)O)cc1,"InChI=1S/C13H13NO2/c1-9-3-4-10(2)14(9)12-7-5-11(6-8-12)13(15)16/h3-8H,1-2H3,(H,15,16)",pKaH(beta),-3.7,,"pK for beta-protonation, from NMR, HR’ scale. In aq. H2SO4 solutions",O5,Uncertain,C12,,,"pyrrole, 1-(4-carboxy)phenyl-2,5-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp5360,Cc1c[nH]c(C)c1,"InChI=1S/C6H9N/c1-5-3-6(2)7-4-5/h3-4,7H,1-2H3",pKaH1,2.12,not_stated,Dil. HCl solutions,O6,Uncertain,B108,,,"pyrrole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp5361,Cc1ccc(C)[nH]1,"InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3",pKaH(alpha),-0.8,,"pK for alpha-protonation, from NMR, HR’ scale",O6,Uncertain,C12,,,"pyrrole, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5361,Cc1ccc(C)[nH]1,"InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3",pKaH(beta),-1.2,,"pK for beta-protonation, from NMR, HR’ scale. In aq. H2SO4 solutions",O6,Uncertain,C12,,,"pyrrole, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5362,Cc1cc(O)cc(C)c1-n1c(C)ccc1C,"InChI=1S/C14H17NO/c1-9-7-13(16)8-10(2)14(9)15-11(3)5-6-12(15)4/h5-8,16H,1-4H3",pKaH(alpha),-3.3,,"pK for alpha-protonation, from NMR, HR’ scale",O6,Uncertain,C12,,,"pyrrole, 2,5-dimethyl-1-(2,6-dimethyl-4-hydroxy)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5362,Cc1cc(O)cc(C)c1-n1c(C)ccc1C,"InChI=1S/C14H17NO/c1-9-7-13(16)8-10(2)14(9)15-11(3)5-6-12(15)4/h5-8,16H,1-4H3",pKaH(beta),-3.2,,"pK for beta-protonation, from NMR, HR’ scale. In aq. H2SO4 solutions",O6,Uncertain,C12,,,"pyrrole, 2,5-dimethyl-1-(2,6-dimethyl-4-hydroxy)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp5363,Cc1cccc(C)c1-n1c(C)ccc1C,"InChI=1S/C14H17N/c1-10-6-5-7-11(2)14(10)15-12(3)8-9-13(15)4/h5-9H,1-4H3",pKaH(alpha),-3.9,,"pK for alpha-protonation, from NMR, HR’ scale",O6,Uncertain,C12,,,"pyrrole, 2,5-dimethyl-1-(2,6-dimethyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5363,Cc1cccc(C)c1-n1c(C)ccc1C,"InChI=1S/C14H17N/c1-10-6-5-7-11(2)14(10)15-12(3)8-9-13(15)4/h5-9H,1-4H3",pKaH(beta),-3.6,,"pK for beta-protonation, from NMR, HR’ scale. In aq. H2SO4 solutions",O6,Uncertain,C12,,,"pyrrole, 2,5-dimethyl-1-(2,6-dimethyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp5364,Cc1ccc(C)n1-c1ccccc1,"InChI=1S/C12H13N/c1-10-8-9-11(2)13(10)12-6-4-3-5-7-12/h3-9H,1-2H3",pKaH(alpha),-2.3,,"pK for alpha-protonation, HR’ scale, in aq. H2SO4 solutions",O6,Uncertain,C12,,,"pyrrole, 2,5-dimethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5364,Cc1ccc(C)n1-c1ccccc1,"InChI=1S/C12H13N/c1-10-8-9-11(2)13(10)12-6-4-3-5-7-12/h3-9H,1-2H3",pKaH(beta),-3,,"pK for beta-protonation, HR’ scale, in aq. H2SO4 solutions",O6,Uncertain,C12,,,"pyrrole, 2,5-dimethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5365,Cc1cc(O)cc(C)c1-n1cccc1,"InChI=1S/C12H13NO/c1-9-7-11(14)8-10(2)12(9)13-5-3-4-6-13/h3-8,14H,1-2H3",pKaH1,-6,,As for 1-phenylpyrrole,O6,Uncertain,C12,,,"pyrrole, 1-(2,6-dimethyl-4-hydroxy)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5366,Cc1cccc(C)c1-n1cccc1,"InChI=1S/C12H13N/c1-10-6-5-7-11(2)12(10)13-8-3-4-9-13/h3-9H,1-2H3",pKaH1,-6.3,,As for 1-phenylpyrrole,O6,Uncertain,C12,,,"pyrrole, 1-(2,6-dimethyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5367,Cn1cccc1,"InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3",pKaH1,-3.4,,Literature value converted to HR’ scale,,,C12,,,"pyrrole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5368,c1ccc(-n2cccc2)cc1,InChI=1S/C10H9N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-9H,pKaH1(alpha),-5.8,,"pK for protonation on alpha-carbon, from NMR, HR’ scale. In aq. H2SO4 solutions",O6,Uncertain,C12,,,"pyrrole, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5369,Cc1ccc(C)n1C,"InChI=1S/C7H11N/c1-6-4-5-7(2)8(6)3/h4-5H,1-3H3",pKaH1(alpha),-0.2,,"pK for protonation on alpha-carbon, from NMR, HR’ scale",O6,Uncertain,C12,,,"pyrrole, 1,2,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5369,Cc1ccc(C)n1C,"InChI=1S/C7H11N/c1-6-4-5-7(2)8(6)3/h4-5H,1-3H3",pKaH1(beta),-0.5,,"pK for protonation on beta-carbon, from NMR, HR’ scale. In aq. H2SO4 solutions",O6,Uncertain,C12,,,"pyrrole, 1,2,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,12.165,0,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,11.984,5,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,11.807,10,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,11.636,15,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,11.469,20,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,11.305,25,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,11.147,30,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,10.994,35,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,10.845,40,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,10.698,45,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,10.556,50,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5371,CC(C)(C)N1CCCC1,"InChI=1S/C8H17N/c1-8(2,3)9-6-4-5-7-9/h4-7H2,1-3H3",pKaH1,11.13,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"pyrrolidine, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5372,CC(C)CN1CCCC1,"InChI=1S/C8H17N/c1-8(2)7-9-5-3-4-6-9/h8H,3-7H2,1-2H3",pKaH1,10.38,25,,E3bg,Uncertain,S48,,,"pyrrolidine, 1-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5373,CN1CCCC1=O,"InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",pKaH1,-0.17,not_stated,"Taking metanil yellow as standard, solutions contained 4% N-methylpyrrolidone",O2,Uncertain,B67,,,"pyrrolidine, N-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5373,CN1CCCC1=O,"InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",pKaH1,-0.92,,In aq. H2SO4 solutions,O6,,V20,,,"pyrrolidine, N-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5374,CC(C)=CN1CCCC1,"InChI=1S/C8H15N/c1-8(2)7-9-5-3-4-6-9/h7H,3-6H2,1-2H3",pKaH1,8.7,25,Initial pH at half-neutralisation,"E, g",Uncertain,S48,,,"pyrrolidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5374,CC(C)=CN1CCCC1,"InChI=1S/C8H15N/c1-8(2)7-9-5-3-4-6-9/h7H,3-6H2,1-2H3",pKaH1,8.77,0,"From absorbance changes in borax buffers, I=0.1",KIN,Uncertain,S47,,,"pyrrolidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5374,CC(C)=CN1CCCC1,"InChI=1S/C8H15N/c1-8(2)7-9-5-3-4-6-9/h7H,3-6H2,1-2H3",pKaH1,8.84,15,"From absorbance changes in borax buffers, I=0.1",KIN,Uncertain,S47,,,"pyrrolidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5374,CC(C)=CN1CCCC1,"InChI=1S/C8H15N/c1-8(2)7-9-5-3-4-6-9/h7H,3-6H2,1-2H3",pKaH1,8.84,25,"From absorbance changes in borax buffers, I=0.1",KIN,Uncertain,S47,,,"pyrrolidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5375,CC1C(C)C(C)(C)NC1(C)C,"InChI=1S/C10H21N/c1-7-8(2)10(5,6)11-9(7,3)4/h7-8,11H,1-6H3",pKaH1,11.4,25,"Insufficient details, solutions became turbid",,Uncertain,H30,,,"pyrrolidine, 2,2,3,4,5,5-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5376,CC1=C(C)C(C)(C)N(C)C1(C)C,"InChI=1S/C11H21N/c1-8-9(2)11(5,6)12(7)10(8,3)4/h1-7H3",pKaH1,10.8,25,"Insufficient details, solutions became turbid",,Uncertain,H30,,,"3-Pyrroline, 1,2,2,3,4,5,5-heptamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5377,CC1=C(C)C(C)(C)NC1(C)C,"InChI=1S/C10H19N/c1-7-8(2)10(5,6)11-9(7,3)4/h11H,1-6H3",pKaH1,10.5,25,"Insufficient details, solutions became turbid",,Uncertain,H30,,,"3-Pyrroline, 2,2,3,4,5,5-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5378,CC1=CC(C)=NCCN1,"InChI=1S/C7H12N2/c1-6-5-7(2)9-4-3-8-6/h5,8H,3-4H2,1-2H3",pKaH2,-3,,No details,,Uncertain,B30,,,"1,4-Diazacyclohepta-4,6-diene, 5,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5379,S=C1NCCCN1,"InChI=1S/C4H8N2S/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)",pKaH1,-0.91,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J4,,,"1,3-Diazacyclohexane, 2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,20+1,H2SO4 -perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.5795,0,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.4547,5,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.3337,10,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.2164,15,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.1028,20,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.9929,25,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.8867,30,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.7839,35,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.6847,40,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.589,45,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.4968,50,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5381,CC(=O)OCCc1c[nH]cn1,"InChI=1S/C7H10N2O2/c1-6(10)11-3-2-7-4-8-5-9-7/h4-5H,2-3H2,1H3,(H,8,9)",pKaH1,6.97,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S14,,,"imidazole, 4-acetoxyethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5382,CC(=O)OCc1c[nH]cn1,"InChI=1S/C6H8N2O2/c1-5(9)10-3-6-2-7-4-8-6/h2,4H,3H2,1H3,(H,7,8)",pKaH1,6.2,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S14,,,"imidazole, 4-acetoxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5383,CC(=O)NCCc1c[nH]cn1,"InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)",pKaH1,6.99,25,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,,,"imidazole, 4-(N-acetyl)aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5384,CC(=O)NCCc1nc(I)[nH]c1I,"InChI=1S/C7H9I2N3O/c1-4(13)10-3-2-5-6(8)12-7(9)11-5/h2-3H2,1H3,(H,10,13)(H,11,12)",pKaH1,2.99,25,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,,,"imidazole, 4-(N-acetyl)aminoethyl-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5385,CC(=O)NCCc1nc[nH]c1I,"InChI=1S/C7H10IN3O/c1-5(12)9-3-2-6-7(8)11-4-10-6/h4H,2-3H2,1H3,(H,9,12)(H,10,11)",pKaH1,4.73,25,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,,,"imidazole, 4-(N-acetyl)aminoethyl-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5385,CC(=O)NCCc1nc[nH]c1I,"InChI=1S/C7H10IN3O/c1-5(12)9-3-2-6-7(8)11-4-10-6/h4H,2-3H2,1H3,(H,9,12)(H,10,11)",pKa1,11.53,25,"C=0.005M, in KOH solutions",O7,Approximate,P2,,,"imidazole, 4-(N-acetyl)aminoethyl-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH -perrin_supp5386,CC(=O)c1ccc(-n2ccnc2)cc1,"InChI=1S/C11H10N2O/c1-9(14)10-2-4-11(5-3-10)13-7-6-12-8-13/h2-8H,1H3",pKaH1,4.54,,,,,P46,,,"imidazole, 1-(4-acetyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5387,Nc1ncc[nH]1,"InChI=1S/C3H5N3/c4-3-5-1-2-6-3/h1-2H,(H3,4,5,6)",pKaH1,8.46,25,"I=0.1(KCl), C=0.008M",E3bg,Approximate,S54,,,"imidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5387,Nc1ncc[nH]1,"InChI=1S/C3H5N3/c4-3-5-1-2-6-3/h1-2H,(H3,4,5,6)",pKaH2,2.23,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S13,,,"imidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5388,NC(CBr)Cc1c[nH]cn1,"InChI=1S/C6H10BrN3/c7-2-5(8)1-6-3-9-4-10-6/h3-5H,1-2,8H2,(H,9,10)",pKaH1,7.95,25,"I=0.03, ""mixed"" constant, unstable in solution",E3bg,Uncertain,U4,,,"imidazole, 4(5)-(2-amino-3-bromopropyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5388,NC(CBr)Cc1c[nH]cn1,"InChI=1S/C6H10BrN3/c7-2-5(8)1-6-3-9-4-10-6/h3-5H,1-2,8H2,(H,9,10)",pKaH2,5.55,25,"I=0.03, ""mixed"" constant, unstable in solution",E3bg,Uncertain,U4,,,"imidazole, 4(5)-(2-amino-3-bromopropyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5389,Cc1nc(N)[nH]c1C,"InChI=1S/C5H9N3/c1-3-4(2)8-5(6)7-3/h1-2H3,(H3,6,7,8)",pKaH1,9.21,25,"I=0.1 (KCl), C=0.008M",E3bg,Approximate,S54,,,"imidazole, 2-amino-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5390,NCCc1ncc[nH]1,"InChI=1S/C5H9N3/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.274,25,"C=0.002M, I=0.1, ""mixed"" constants",E3bg,Approximate,E9,, For Calorimetric measurements see ref.E10,"imidazole, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5390,NCCc1ncc[nH]1,"InChI=1S/C5H9N3/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.036,25,"C=0.002M, I=0.1, ""mixed"" constants",E3bg,Approximate,E9,, For Calorimetric measurements see ref.E10,"imidazole, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,10.03,15,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration -Thermodynamic quantities are derived from the results - - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.23,15,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration -Thermodynamic quantities are derived from the results - - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.93,20,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration -Thermodynamic quantities are derived from the results - - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.14,20,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration -Thermodynamic quantities are derived from the results - - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.75,25,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration -Thermodynamic quantities are derived from the results - - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.04,25,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration -Thermodynamic quantities are derived from the results - - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.61,30,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration -Thermodynamic quantities are derived from the results - - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.94,30,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration -Thermodynamic quantities are derived from the results - - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.47,35,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration -Thermodynamic quantities are derived from the results - - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.84,35,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration -Thermodynamic quantities are derived from the results - - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,10.71,0,Insufficient details,E3bg,Uncertain,A38,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration -Thermodynamic quantities are derived from the results - - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.59,0,Insufficient details,E3bg,Uncertain,A38,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration -Thermodynamic quantities are derived from the results - - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.88,25,Insufficient details,E3bg,Uncertain,A38,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration -Thermodynamic quantities are derived from the results - - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.13,25,Insufficient details,E3bg,Uncertain,A38,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration -Thermodynamic quantities are derived from the results - - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.1,45,Insufficient details,E3bg,Uncertain,A38,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration -Thermodynamic quantities are derived from the results - - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,8.63,45,Insufficient details,E3bg,Uncertain,A38,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration -Thermodynamic quantities are derived from the results - - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.89,20,C=0.01M,E3bg,Approximate,P17,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration -Thermodynamic quantities are derived from the results - - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.08,20,C=0.01M,E3bg,Approximate,P17,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration -Thermodynamic quantities are derived from the results - - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.826,25,"C=0.002M, I=0.1, ""mixed"" constants",E3bg,Approximate,E9,Thermodynamic quantities are derived from the results," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration -Thermodynamic quantities are derived from the results - - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.058,25,"C=0.002M, I=0.1, ""mixed"" constants",E3bg,Approximate,E9,Thermodynamic quantities are derived from the results," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration -Thermodynamic quantities are derived from the results - - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH2,2.51,12,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH1,8.52,12,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH2,2.44,15,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH1,8.45,15,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH2,2.38,20,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH1,8.29,20,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH2,2.31,25,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH1,8.2,25,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH2,2.25,30,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH1,8.08,30,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH2,2.12,38,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH1,7.93,38,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKa1,10.58,12,"C=0.005M, in KOH solutios",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH -perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKa1,10.47,15,"C=0.005M, in KOH solutios",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH -perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKa1,10.28,20,"C=0.005M, in KOH solutios",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH -perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKa1,10.11,25,"C=0.005M, in KOH solutios",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH -perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKa1,9.97,30,"C=0.005M, in KOH solutios",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH -perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKa1,9.72,38,"C=0.005M, in KOH solutios",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH -perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKaH2,4.21,12,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKaH1,9.62,12,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKaH2,4.17,15,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKaH1,9.52,15,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKa1,12.32,15,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKaH2,4.06,25,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKaH1,9.2,25,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKa1,11.88,25,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKaH2,3.89,38,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKaH1,8.86,38,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKa1,11.38,38,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKa1,12.11,20,"C=0.005M, in KOH solution",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH -perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKa1,11.88,25,"C=0.005M, in KOH solution",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH -perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKa1,11.72,30,"C=0.005M, in KOH solution",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH -perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKa1,11.6,35,"C=0.005M, in KOH solution",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH -perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKa1,11.38,38,"C=0.005M, in KOH solution",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH -perrin_supp5394,Cn1cncc1CCN,"InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3",pKaH1,9.9,25,Insufficient details,,Uncertain,L8,,,"imidazole, 4(5)-(2-aminoethyl)-3-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5394,Cn1cncc1CCN,"InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3",pKaH2,5.8,25,Insufficient details,,Uncertain,L8,,,"imidazole, 4(5)-(2-aminoethyl)-3-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5396,Cn1ccnc1N,"InChI=1S/C4H7N3/c1-7-3-2-6-4(7)5/h2-3H,1H3,(H2,5,6)",pKaH1,8.65,25,"I=0.1 (KCl), , C=0.008M",E3bg,Approximate,S54,,,"imidazole, 2-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5396,Cn1ccnc1N,"InChI=1S/C4H7N3/c1-7-3-2-6-4(7)5/h2-3H,1H3,(H2,5,6)",pKaH2,1.5,25,"C=0.01-0.001M, - I=0.1(KCl), concentration constant",E3bg,Uncertain,S13,,,"imidazole, 2-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5397,NCc1c[nH]cn1,"InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h2-3H,1,5H2,(H,6,7)",pKaH2,4.92,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,"imidazole, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5397,NCc1c[nH]cn1,"InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h2-3H,1,5H2,(H,6,7)",pKaH1,9.61,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,"imidazole, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5397,NCc1c[nH]cn1,"InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h2-3H,1,5H2,(H,6,7)",pKa1,11.31,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,"imidazole, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5398,CSC(=O)c1ncn(C)c1N,"InChI=1S/C6H9N3OS/c1-9-3-8-4(5(9)7)6(10)11-2/h3H,7H2,1-2H3",pKaH1,3.08,20,"C=10-5M, in chloroacetate and formate buffers",O5,Approximate,A9,,,"imidazole, 4-amino-3-methyl-5-(methylthio)carbonyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp5399,CSC(=O)c1[nH]cnc1N,"InChI=1S/C5H7N3OS/c1-10-5(9)3-4(6)8-2-7-3/h2H,6H2,1H3,(H,7,8)",pKaH1,3.38,20,C=10-5M,O5,Approximate,A9,,,"imidazole, 4-amino-5-(methylthio)carbonyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp5399,CSC(=O)c1[nH]cnc1N,"InChI=1S/C5H7N3OS/c1-10-5(9)3-4(6)8-2-7-3/h2H,6H2,1H3,(H,7,8)",pKa1,10.45,20,C=10-5M,O5,Approximate,A9,,,"imidazole, 4-amino-5-(methylthio)carbonyl-",['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp5400,c1nc(CC2CN2)c[nH]1,"InChI=1S/C6H9N3/c1(6-3-8-6)5-2-7-4-9-5/h2,4,6,8H,1,3H2,(H,7,9)",pKaH1,7.61,25,"I=0.04, ""mixed"" constants",E3bg,Approximate,U4,,,"imidazole, 4(5)-(2-aziridinylmethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5400,c1nc(CC2CN2)c[nH]1,"InChI=1S/C6H9N3/c1(6-3-8-6)5-2-7-4-9-5/h2,4,6,8H,1,3H2,(H,7,9)",pKaH2,5.58,25,"I=0.04, ""mixed"" constants",E3bg,Approximate,U4,,,"imidazole, 4(5)-(2-aziridinylmethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5401,c1ccc(Cn2ccnc2)cc1,"InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2",pKaH1,6.66,20,C=10-3M,E3bg,Approximate,G10,,,"imidazole, 1-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5402,c1ccc(CSc2nc[nH]c2-c2ccccc2)cc1,"InChI=1S/C16H14N2S/c1-3-7-13(8-4-1)11-19-16-15(17-12-18-16)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,17,18)",pKaH1,5.43,25,"I=0.05 to 0.1, “mixed” constants",O5,Uncertain,E5,,,"imidazole, 4-benzylthio-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5402,c1ccc(CSc2nc[nH]c2-c2ccccc2)cc1,"InChI=1S/C16H14N2S/c1-3-7-13(8-4-1)11-19-16-15(17-12-18-16)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,17,18)",pKa1,11.97,25,"I=0.05 to 0.1, “mixed” constants",O5,Uncertain,E5,,,"imidazole, 4-benzylthio-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5403,c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[nH]2)cc1,"InChI=1S/C23H20N2S2/c1-4-10-18(11-5-1)16-26-22-21(20-14-8-3-9-15-20)24-23(25-22)27-17-19-12-6-2-7-13-19/h1-15H,16-17H2,(H,24,25)",pKaH1,2.7,25,"I=0.05 to 0.1, “mixed” constants",O5,Uncertain,E5,,,"imidazole, 2,4-bisbenzylthio-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5403,c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[nH]2)cc1,"InChI=1S/C23H20N2S2/c1-4-10-18(11-5-1)16-26-22-21(20-14-8-3-9-15-20)24-23(25-22)27-17-19-12-6-2-7-13-19/h1-15H,16-17H2,(H,24,25)",pKa1,10.93,25,"I=0.05 to 0.1, “mixed” constants",O5,Uncertain,E5,,,"imidazole, 2,4-bisbenzylthio-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5404,Brc1ncc[nH]1,"InChI=1S/C3H3BrN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)",pKaH1,3.85,20,"C=1.5 x 10-4M, I=0.01",O5,Approximate,B18,,,"imidazole, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5404,Brc1ncc[nH]1,"InChI=1S/C3H3BrN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)",pKa1,11.03,20,"C=1.5 x 10-4M, I=0.01",O5,Approximate,B18,,,"imidazole, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5405,Brc1c[nH]cn1,"InChI=1S/C3H3BrN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)",pKaH1,3.88,20,"C=8x10-4M, I=0.01",O5,Uncertain,B18,,,"imidazole, 4-bromo-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp5405,Brc1c[nH]cn1,"InChI=1S/C3H3BrN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)",pKa1,12.32,20,"C=8x10-4M, H_ scale",O6,Uncertain,B18,,,"imidazole, 4-bromo-",['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp5406,Cn1ccnc1Br,"InChI=1S/C4H5BrN2/c1-7-3-2-6-4(7)5/h2-3H,1H3",pKaH1,3.88,20,C=0.016M,E3bg,Approximate,B18,,,"imidazole, 2-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5407,Cn1cncc1Br,"InChI=1S/C4H5BrN2/c1-7-3-6-2-4(7)5/h2-3H,1H3",pKaH1,5.26,20,C=0.001M. I=0.01,O5,Approximate,B18,,,"imidazole, 5-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5408,Cn1cc([N+](=O)[O-])nc1Br,"InChI=1S/C4H4BrN3O2/c1-7-2-3(8(9)10)6-4(7)5/h2H,1H3",pKaH1,-3.07,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B18,,,"imidazole, 2-bromo-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5409,Cn1c([N+](=O)[O-])cnc1Br,"InChI=1S/C4H4BrN3O2/c1-7-3(8(9)10)2-6-4(7)5/h2H,1H3",pKaH1,-0.75,20,Ho scale,O6,Uncertain,B18,,,"imidazole, 2-bromo-1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5410,Cn1cnc([N+](=O)[O-])c1Br,"InChI=1S/C4H4BrN3O2/c1-7-2-6-4(3(7)5)8(9)10/h2H,1H3",pKaH1,-1.77,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B18,,,"imidazole, 5-bromo-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5411,Brc1ccc(-n2ccnc2)cc1,InChI=1S/C9H7BrN2/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,pKaH1,4.91,,,,,P46,,,"imidazole, 1-(4-bromo)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5412,CC(C)(C)n1ccnc1,"InChI=1S/C7H12N2/c1-7(2,3)9-5-4-8-6-9/h4-6H,1-3H3",pKaH1,7.3,,No details,,Uncertain,E16,,,"imidazole, 1-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5413,O=C(O)c1c[nH]cn1,"InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)",pKaH1,1.97,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Approximate,S15,,,"imidazole, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5413,O=C(O)c1c[nH]cn1,"InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)",pKa1,6.11,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Approximate,S15,,,"imidazole, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5414,O=C(O)CCc1ncc[nH]1,"InChI=1S/C6H8N2O2/c9-6(10)2-1-5-7-3-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)",pKaH1,3.95,25,"C=0.001M, I=0.2(KNO3)",E3bg,,C8,,,"imidazole, 2-(2-carboxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5414,O=C(O)CCc1ncc[nH]1,"InChI=1S/C6H8N2O2/c9-6(10)2-1-5-7-3-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)",pKa1,7.56,25,"C=0.001M, I=0.2(KNO3)",E3bg,,C8,,,"imidazole, 2-(2-carboxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5415,Cn1ccnc1C(=O)O,"InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)",pKaH1,1.53,25,C=0.01M,E3bg,Approximate,H1,,,"imidazole, 2-carboxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5415,Cn1ccnc1C(=O)O,"InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)",pKa1,7.25,25,C=0.01M,E3bg,Approximate,H1,,,"imidazole, 2-carboxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5416,Cc1nc[nH]c1C(=O)O,"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)",pKaH1,2.53,25,C=0.01M,E3bg,Approximate,H1,,,"imidazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5416,Cc1nc[nH]c1C(=O)O,"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)",pKa1,7.01,25,C=0.01M,E3bg,Approximate,H1,,,"imidazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5417,Cn1cnc([N+](=O)[O-])c1CC(=O)O,"InChI=1S/C6H7N3O4/c1-8-3-7-6(9(12)13)4(8)2-5(10)11/h3H,2H2,1H3,(H,10,11)",pKaH1,-0.88,20,,O6,Uncertain,H45,,,"imidazole, 5-carboxymethyl-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5417,Cn1cnc([N+](=O)[O-])c1CC(=O)O,"InChI=1S/C6H7N3O4/c1-8-3-7-6(9(12)13)4(8)2-5(10)11/h3H,2H2,1H3,(H,10,11)",pKa1,3.03,20,,O5,Approximate,H45,,,"imidazole, 5-carboxymethyl-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5418,Cn1cnc(Cl)c1,"InChI=1S/C4H5ClN2/c1-7-2-4(5)6-3-7/h2-3H,1H3",pKaH1,3.1,not_stated,,E3bg,Uncertain,G1,,,"imidazole, 4-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5419,Cn1cncc1Cl,"InChI=1S/C4H5ClN2/c1-7-3-6-2-4(7)5/h2-3H,1H3",pKaH1,4.75,not_stated,,E3bg,Uncertain,G1,,,"imidazole, 5-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5420,Cn1cnc(Cl)c1[N+](=O)[O-],"InChI=1S/C4H4ClN3O2/c1-7-2-6-3(5)4(7)8(9)10/h2H,1H3",pKaH1,-1.42,not_stated,in aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 4-chloro-1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5421,Cn1cnc([N+](=O)[O-])c1Cl,"InChI=1S/C4H4ClN3O2/c1-7-2-6-4(3(7)5)8(9)10/h2H,1H3",pKaH1,-3.49,not_stated,in aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 5-chloro-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5422,O=[N+]([O-])c1[nH]cnc1Cl,"InChI=1S/C3H2ClN3O2/c4-2-3(7(8)9)6-1-5-2/h1H,(H,5,6)",pKaH1,-3.62,not_stated,In aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 4(5)-chloro-5(4)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5422,O=[N+]([O-])c1[nH]cnc1Cl,"InChI=1S/C3H2ClN3O2/c4-2-3(7(8)9)6-1-5-2/h1H,(H,5,6)",pKa1,5.85,not_stated,In 1:1 aq. CH3OH,E3bg,Uncertain,G1,,,"imidazole, 4(5)-chloro-5(4)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp5424,Cc1nc(C(=O)O)c(C(=O)O)[nH]1,"InChI=1S/C6H6N2O4/c1-2-7-3(5(9)10)4(8-2)6(11)12/h1H3,(H,7,8)(H,9,10)(H,11,12)",pKaH1,4.25,,,,,S5,,,"imidazole, 4,5-dicarboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5424,Cc1nc(C(=O)O)c(C(=O)O)[nH]1,"InChI=1S/C6H6N2O4/c1-2-7-3(5(9)10)4(8-2)6(11)12/h1H3,(H,7,8)(H,9,10)(H,11,12)",pKa1,8.28,,,,,S5,,,"imidazole, 4,5-dicarboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5425,O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O,"InChI=1S/C11H8N2O4/c14-10(15)7-8(11(16)17)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)(H,16,17)",pKaH1,3,,,,,S5,,,"imidazole, 4,5-dicarboxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5425,O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O,"InChI=1S/C11H8N2O4/c14-10(15)7-8(11(16)17)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)(H,16,17)",pKa1,7,,,,,S5,,,"imidazole, 4,5-dicarboxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5427,Cc1nc[nH]c1C,"InChI=1S/C5H8N2/c1-4-5(2)7-3-6-4/h3H,1-2H3,(H,6,7)",pKaH1,8.28,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S13,,,"imidazole, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5428,Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1,"InChI=1S/C11H10N4O4/c1-7-6-13(8(2)12-7)10-4-3-9(14(16)17)5-11(10)15(18)19/h3-6H,1-2H3",pKaH1,5.9,20,,E3bg,Approximate,E14,,,"imidazole, 2,4-dimethyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5429,Cc1cn(-c2ccc([N+](=O)[O-])cc2)c(C)n1,"InChI=1S/C11H11N3O2/c1-8-7-13(9(2)12-8)10-3-5-11(6-4-10)14(15)16/h3-7H,1-2H3",pKaH1,6.6,20,,E3bg,Uncertain,E14,,,"imidazole, 2,4-dimethyl-1-(4-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5430,O=[N+]([O-])c1c[nH]c([N+](=O)[O-])n1,"InChI=1S/C3H2N4O4/c8-6(9)2-1-4-3(5-2)7(10)11/h1H,(H,4,5)",pKaH1,-7.33,not_stated,In aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 2,4(5)-dinitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5430,O=[N+]([O-])c1c[nH]c([N+](=O)[O-])n1,"InChI=1S/C3H2N4O4/c8-6(9)2-1-4-3(5-2)7(10)11/h1H,(H,4,5)",pKa1,2.85,not_stated,In 1:1 aq. CH3OH,E3bg,Uncertain,G1,,,"imidazole, 2,4(5)-dinitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp5431,O=[N+]([O-])c1ccc(-n2ccnc2)c([N+](=O)[O-])c1,InChI=1S/C9H6N4O4/c14-12(15)7-1-2-8(9(5-7)13(16)17)11-4-3-10-6-11/h1-6H,pKaH1,4.3,20,,E3bg,Approximate,E14,,,"imidazole, 1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5432,CCOC(=O)Cc1c([N+](=O)[O-])ncn1C,"InChI=1S/C8H11N3O4/c1-3-15-7(12)4-6-8(11(13)14)9-5-10(6)2/h5H,3-4H2,1-2H3",pKaH1,-0.82,20,,O6,Uncertain,H45,,,"imidazole, 5-ethoxycarbonylmethyl-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5433,CCOC(=O)NCc1c([N+](=O)[O-])ncn1C,"InChI=1S/C8H12N4O4/c1-3-16-8(13)9-4-6-7(12(14)15)10-5-11(6)2/h5H,3-4H2,1-2H3,(H,9,13)",pKaH1,-0.66,20,,O6,Uncertain,H45,,,"imidazole, 5-N-ethoxycarbonylaminomethyl-1-methyl-4-nitro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5434,O=Cc1c[nH]cn1,"InChI=1S/C4H4N2O/c7-2-4-1-5-3-6-4/h1-3H,(H,5,6)",pKaH1,2.9,25,"I=0.1, ""mixed"" constants",O5,Approximate,B71,,,"imidazole, 4(5)-formyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5434,O=Cc1c[nH]cn1,"InChI=1S/C4H4N2O/c7-2-4-1-5-3-6-4/h1-3H,(H,5,6)",pKa1,10.66,25,"I=0.1, ""mixed"" constants",O5,Approximate,B71,,,"imidazole, 4(5)-formyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp5435,Cn1cnc([N+](=O)[O-])c1CC(=O)NN,"InChI=1S/C6H9N5O3/c1-10-3-8-6(11(13)14)4(10)2-5(12)9-7/h3H,2,7H2,1H3,(H,9,12)",pKaH1,-1.01,20,,O6,Uncertain,H45,,,"imidazole, 5-hydrazinocarbonylmethyl-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5436,OCCc1c[nH]cn1,"InChI=1S/C5H8N2O/c8-2-1-5-3-6-4-7-5/h3-4,8H,1-2H2,(H,6,7)",pKaH1,7.26,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S14,,,"imidazole, 4-hydroxyethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5437,Cc1ncc([N+](=O)[O-])n1CCO,"InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3",pKaH1,2.55,not_stated,,O6,Uncertain,G1,,,"imidazole, 1-(2-hydroxyethyl)-2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5438,O=[N+]([O-])c1nccn1CCO,"InChI=1S/C5H7N3O3/c9-4-3-7-2-1-6-5(7)8(10)11/h1-2,9H,3-4H2",pKaH1,-0.86,not_stated,In aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 1-(2-hydroxy)ethyl-2-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5439,OCc1c[nH]cn1,"InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)",pKaH1,6.54,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S14,,,"imidazole, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5440,Oc1ccc(-n2ccnc2)cc1,"InChI=1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H",pKaH1,5.35,,,,,P46,,,"imidazole, 1-(4-hydroxy)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5441,c1nc(Cc2c[nH]cn2)c[nH]1,"InChI=1S/C7H8N4/c1(6-2-8-4-10-6)7-3-9-5-11-7/h2-5H,1H2,(H,8,10)(H,9,11)",pKaH1,6.98,30,Titration of dihydrochloride,E3bg,Uncertain,D19,,,"imidazole, 4(5)-(4(5)-imidazolyl)methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5441,c1nc(Cc2c[nH]cn2)c[nH]1,"InChI=1S/C7H8N4/c1(6-2-8-4-10-6)7-3-9-5-11-7/h2-5H,1H2,(H,8,10)(H,9,11)",pKaH2,5.32,30,Titration of dihydrochloride,E3bg,Uncertain,D19,,,"imidazole, 4(5)-(4(5)-imidazolyl)methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5441,c1nc(Cc2c[nH]cn2)c[nH]1,"InChI=1S/C7H8N4/c1(6-2-8-4-10-6)7-3-9-5-11-7/h2-5H,1H2,(H,8,10)(H,9,11)",pKaH1,7.39,30,"I=0.16, ""mixed"" constants",E3bg,Approximate,D19,,,"imidazole, 4(5)-(4(5)-imidazolyl)methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5441,c1nc(Cc2c[nH]cn2)c[nH]1,"InChI=1S/C7H8N4/c1(6-2-8-4-10-6)7-3-9-5-11-7/h2-5H,1H2,(H,8,10)(H,9,11)",pKaH2,5.61,30,"I=0.16, ""mixed"" constants",E3bg,Approximate,D19,,,"imidazole, 4(5)-(4(5)-imidazolyl)methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5442,c1nc(CNCCNCc2c[nH]cn2)c[nH]1,"InChI=1S/C10H16N6/c1(11-3-9-5-13-7-15-9)2-12-4-10-6-14-8-16-10/h5-8,11-12H,1-4H2,(H,13,15)(H,14,16)",pKaH1,9.05,25,"I=0.1 (KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"imidazole, 4(5)-(4(5)-imidazolylmethylaminoethylaminomethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5442,c1nc(CNCCNCc2c[nH]cn2)c[nH]1,"InChI=1S/C10H16N6/c1(11-3-9-5-13-7-15-9)2-12-4-10-6-14-8-16-10/h5-8,11-12H,1-4H2,(H,13,15)(H,14,16)",pKaH2,6.56,25,"I=0.1 (KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"imidazole, 4(5)-(4(5)-imidazolylmethylaminoethylaminomethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5442,c1nc(CNCCNCc2c[nH]cn2)c[nH]1,"InChI=1S/C10H16N6/c1(11-3-9-5-13-7-15-9)2-12-4-10-6-14-8-16-10/h5-8,11-12H,1-4H2,(H,13,15)(H,14,16)",pKaH3,4.26,25,"I=0.1 (KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"imidazole, 4(5)-(4(5)-imidazolylmethylaminoethylaminomethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5442,c1nc(CNCCNCc2c[nH]cn2)c[nH]1,"InChI=1S/C10H16N6/c1(11-3-9-5-13-7-15-9)2-12-4-10-6-14-8-16-10/h5-8,11-12H,1-4H2,(H,13,15)(H,14,16)",pKaH4,3.21,25,"I=0.1 (KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"imidazole, 4(5)-(4(5)-imidazolylmethylaminoethylaminomethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5444,Sc1ncc[nH]1,"InChI=1S/C3H4N2S/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)",pKaH1,-1.6,21,,O,Uncertain,S49,,,"imidazole, 2-mercapto-",['manual_inconsistent'],1,,perrin_supp,,AH,21+1, -perrin_supp5444,Sc1ncc[nH]1,"InChI=1S/C3H4N2S/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)",pKa1,11.6,21,,O,Uncertain,S49,,,"imidazole, 2-mercapto-",['manual_inconsistent'],1,,perrin_supp,,A,21+1, -perrin_supp5445,Cn1ccnc1S,"InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)",pKaH1,-2,21,,O,Uncertain,S49,,,"imidazole, 2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,21+1, -perrin_supp5445,Cn1ccnc1S,"InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)",pKa1,11.9,21,,O,Uncertain,S49,,,"imidazole, 2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,21+1, -perrin_supp5446,CNc1ncn(C)c1C(=O)OC,"InChI=1S/C7H11N3O2/c1-8-6-5(7(11)12-3)10(2)4-9-6/h4,8H,1-3H3",pKaH1,4.21,20,,O5,Approximate,H45,,,"imidazole, 5-methoxycarbonyl-1-methyl-4-N-methylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5447,COC(=O)c1c(NC(=O)N(C)C)ncn1C,"InChI=1S/C9H14N4O3/c1-12(2)9(15)11-7-6(8(14)16-4)13(3)5-10-7/h5H,1-4H3,(H,11,15)",pKaH1,2.02,20,,O5,Approximate,H45,,,"imidazole, 5-methoxycarbonyl-1-methyl-4-(N-methyl-N-methylaminocarbonyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5448,COc1ccc(-n2ccnc2)cc1,"InChI=1S/C10H10N2O/c1-13-10-4-2-9(3-5-10)12-7-6-11-8-12/h2-8H,1H3",pKaH1,5.23,,,,,P46,,,"imidazole, 1-(4-methoxy)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5449,Cn1ccnc1,"InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3",pKaH1,7.25,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S13,,,"imidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5450,Cc1ncc[nH]1,"InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)",pKaH1,7.86,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S13,,,"imidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5451,Cc1cnc[nH]1,"InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)",pKaH1,7.61,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S14,,,"imidazole, 4-methyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp5452,Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-],"InChI=1S/C4H4N4O4/c1-6-2-3(7(9)10)5-4(6)8(11)12/h2H,1H3",pKaH1,-7.47,not_stated,In aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 1-methyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5453,Cc1nccn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C10H8N4O4/c1-7-11-4-5-12(7)9-3-2-8(13(15)16)6-10(9)14(17)18/h2-6H,1H3",pKaH1,5.38,20,,E3bg,Approximate,E14,,,"imidazole, 2-methyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5454,Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1,"InChI=1S/C10H8N4O4/c1-7-5-12(6-11-7)9-3-2-8(13(15)16)4-10(9)14(17)18/h2-6H,1H3",pKaH1,4.84,20,,E3bg,Approximate,E14,,,"imidazole, 4-methyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5455,CNC(=O)c1c(NC)ncn1C,"InChI=1S/C7H12N4O/c1-8-6-5(7(12)9-2)11(3)4-10-6/h4,8H,1-3H3,(H,9,12)",pKaH1,4.57,20,,O5,Approximate,H45,,,"imidazole, 1-methyl-4-N-methylamino-5-N-methylaminocarbonyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5456,Cn1ccnc1[N+](=O)[O-],"InChI=1S/C4H5N3O2/c1-6-3-2-5-4(6)7(8)9/h2-3H,1H3",pKaH1,-0.48,not_stated,In aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 1-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5457,Cn1cncc1[N+](=O)[O-],"InChI=1S/C4H5N3O2/c1-6-3-5-2-4(6)7(8)9/h2-3H,1H3",pKaH1,2.12,not_stated,In aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5458,Cn1cnc([N+](=O)[O-])c1C[N+](=O)[O-],"InChI=1S/C5H6N4O4/c1-7-3-6-5(9(12)13)4(7)2-8(10)11/h3H,2H2,1H3",pKaH1,-1.74,20,,O6,Uncertain,H45,,,"imidazole, 1-methyl-4-nitro-5-nitromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5458,Cn1cnc([N+](=O)[O-])c1C[N+](=O)[O-],"InChI=1S/C5H6N4O4/c1-7-3-6-5(9(12)13)4(7)2-8(10)11/h3H,2H2,1H3",pKa1,6.42,20,,O5,Approximate,H45,,,"imidazole, 1-methyl-4-nitro-5-nitromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5459,Cc1nccn1-c1ccccc1[N+](=O)[O-],"InChI=1S/C10H9N3O2/c1-8-11-6-7-12(8)9-4-2-3-5-10(9)13(14)15/h2-7H,1H3",pKaH1,6.17,20,,E3bg,Approximate,E14,,,"imidazole, 2-methyl-1-(2-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5460,Cn1cnc([N+](=O)[O-])c1N1CCCCC1,"InChI=1S/C9H14N4O2/c1-11-7-10-8(13(14)15)9(11)12-5-3-2-4-6-12/h7H,2-6H2,1H3",pKaH1,0.7,20,"C=5x10-5-M, Ho scale",O6,Approximate,B18,,,"imidazole, 1-methyl-4-nitro-5-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5461,Cn1c([N+](=O)[O-])cnc1N1CCCCC1,"InChI=1S/C9H14N4O2/c1-11-8(13(14)15)7-10-9(11)12-5-3-2-4-6-12/h7H,2-6H2,1H3",pKaH1,2.72,20,"C=2x10-5M, I=0.01",O5,Approximate,B18,,,"imidazole, 1-methyl-5-nitro-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5462,Cc1cccc(-n2ccnc2)c1,"InChI=1S/C10H10N2/c1-9-3-2-4-10(7-9)12-6-5-11-8-12/h2-8H,1H3",pKaH1,5.24,,,,,P46,,,"imidazole, 1-(3-methyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5463,Cc1ccc(-n2ccnc2)cc1,"InChI=1S/C10H10N2/c1-9-2-4-10(5-3-9)12-7-6-11-8-12/h2-8H,1H3",pKaH1,5.24,,,,,P46,,,"imidazole, 1-(4-methyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5464,C=Cn1ccnc1C,"InChI=1S/C6H8N2/c1-3-8-5-4-7-6(8)2/h3-5H,1H2,2H3",pKaH1,7.75,,,,,M4,,,"imidazole, 2-methyl-1-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5465,O=[N+]([O-])c1ncc[nH]1,"InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)",pKaH1,-0.81,not_stated,In aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5465,O=[N+]([O-])c1ncc[nH]1,"InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)",pKa1,7.15,not_stated,In 50% CH3OH,O6,Uncertain,G1,,,"imidazole, 2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp5466,O=[N+]([O-])c1c[nH]cn1,"InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)",pKaH1,-0.16,not_stated,In aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 4(5)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5466,O=[N+]([O-])c1c[nH]cn1,"InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)",pKa1,9.2,not_stated,In 1:2 DMF-H2O,E3bg,Uncertain,G1,,,"imidazole, 4(5)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp5467,O=[N+]([O-])c1ccccc1-n1ccnc1,InChI=1S/C9H7N3O2/c13-12(14)9-4-2-1-3-8(9)11-6-5-10-7-11/h1-7H,pKaH1,5.08,20,,E3bg,Approximate,E14,,,"imidazole, 1-(2-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5468,O=[N+]([O-])c1cccc(-n2ccnc2)c1,InChI=1S/C9H7N3O2/c13-12(14)9-3-1-2-8(6-9)11-5-4-10-7-11/h1-7H,pKaH1,5.07,20,,E3bg,Approximate,E14,,,"imidazole, 1-(3-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5469,O=[N+]([O-])c1ccc(-n2ccnc2)cc1,InChI=1S/C9H7N3O2/c13-12(14)9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7H,pKaH1,4.9,20,,E3bg,Approximate,E14,,,"imidazole, 1-(4-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5469,O=[N+]([O-])c1ccc(-n2ccnc2)cc1,InChI=1S/C9H7N3O2/c13-12(14)9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7H,pKaH1,3.96,,,,,P46,,,"imidazole, 1-(4-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5470,c1ccc(-n2ccnc2)cc1,InChI=1S/C9H8N2/c1-2-4-9(5-3-1)11-7-6-10-8-11/h1-8H,pKaH1,5.83,20,,E3bg,Approximate,E14,,,"imidazole, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5470,c1ccc(-n2ccnc2)cc1,InChI=1S/C9H8N2/c1-2-4-9(5-3-1)11-7-6-10-8-11/h1-8H,pKaH1,5.1,,,,,P46,,,"imidazole, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5471,O=C(Nc1ccccc1)c1c[nH]cn1,"InChI=1S/C10H9N3O/c14-10(9-6-11-7-12-9)13-8-4-2-1-3-5-8/h1-7H,(H,11,12)(H,13,14)",pKaH1,3.75,20,"C=10-4M, I=0.01 (for pk1)","O5, O7",Approximate,B18,,,"imidazole, 4-phenylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5471,O=C(Nc1ccccc1)c1c[nH]cn1,"InChI=1S/C10H9N3O/c14-10(9-6-11-7-12-9)13-8-4-2-1-3-5-8/h1-7H,(H,11,12)(H,13,14)",pKa1,11.97,20,"C=10-4M, I=0.01 (for pk1)","O5, O7",Approximate,B18,,,"imidazole, 4-phenylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5472,c1ccc(-c2ncc[nH]2)nc1,"InChI=1S/C8H7N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-6H,(H,10,11)",pKaH1,5.47,25,"I=0.1, C=0.004M, concentration constant",E3bg,Approximate,E7,,,"imidazole, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5472,c1ccc(-c2ncc[nH]2)nc1,"InChI=1S/C8H7N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-6H,(H,10,11)",pKaH2,-0.7,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,E7,,,"imidazole, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5473,c1ccc(-c2c[nH]cn2)nc1,"InChI=1S/C8H7N3/c1-2-4-10-7(3-1)8-5-9-6-11-8/h1-6H,(H,9,11)",pKaH1,5.492,25,"I=0.1, C=0.01M, concentration constant",E3bg,Approximate,E8,,,"imidazole, 4-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5473,c1ccc(-c2c[nH]cn2)nc1,"InChI=1S/C8H7N3/c1-2-4-10-7(3-1)8-5-9-6-11-8/h1-6H,(H,9,11)",pKaH2,1.33,25,"I=0.1, concentration constant",O5,Approximate,E8,,,"imidazole, 4-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5474,O=[N+]([O-])c1cc([N+](=O)[O-])c(-n2ccnc2)c([N+](=O)[O-])c1,InChI=1S/C9H5N5O6/c15-12(16)6-3-7(13(17)18)9(8(4-6)14(19)20)11-2-1-10-5-11/h1-5H,pKaH1,2.7,20,,E3bg,Uncertain,E14,,,"imidazole, 1-(2,4,6-trinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5475,CC(=O)N1CCNC1=N,"InChI=1S/C5H9N3O/c1-4(9)8-3-2-7-5(8)6/h2-3H2,1H3,(H2,6,7)",pKaH1,9.06,25,C=0.01M,E3bg,Approximate,M7,,,"imidazolidine, 1-acetyl-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5476,CC(=O)N=C1NCCN1,"InChI=1S/C5H9N3O/c1-4(9)8-5-6-2-3-7-5/h2-3H2,1H3,(H2,6,7,8,9)",pKaH1,7.48,25,C=0.01M,E3bg,Approximate,M7,,,"imidazolidine, 2-acetylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5477,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.954,15,"(m), I=0.02 to 0.06",E1a,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5477,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.829,25,"(m), I=0.02 to 0.06",E1a,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5477,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.707,35,"(m), I=0.02 to 0.06",E1a,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5477,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.588,45,"(m), I=0.02 to 0.06",E1a,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5477,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.472,55,"(m), I=0.02 to 0.06",E1a,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5477,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,5.009,10,I=0.02 to 0.10,O1,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5477,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.881,20,I=0.02 to 0.10,O1,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5477,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.76,30,I=0.02 to 0.10,O1,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5477,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.661,40,I=0.02 to 0.10,O1,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5477,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.532,50,I=0.02 to 0.10,O1,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5478,CN=C1NCC(=O)N1C,"InChI=1S/C5H9N3O/c1-6-5-7-3-4(9)8(5)2/h3H2,1-2H3,(H,6,7)",pKaH1,7.96,25,C=0.01M,E3bg,Approximate,M7,,,"imidazolidine, 3-methyl-2-methylimino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5479,CN1C(=O)NC(=S)C12CCCC2,"InChI=1S/C8H12N2OS/c1-10-7(11)9-6(12)8(10)4-2-3-5-8/h2-5H2,1H3,(H,9,11,12)",pKaH1,-4.57,25,"HA scale, aq. H2SO4 solutions",O6,Uncertain,E3,,,"imidazolidine, 1-methyl-2-oxo-5,5-pentamethylene-4-thio-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp5480,CN1C(=S)NC(=S)C12CCCC2,"InChI=1S/C8H12N2S2/c1-10-7(12)9-6(11)8(10)4-2-3-5-8/h2-5H2,1H3,(H,9,11,12)",pKaH1,-5.83,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,E3,,,"imidazolidine, 1-methyl-5,5-pentamethylene-2,4-dithio-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp5481,c1ccc2c(CC3NCCN3)cccc2c1,"InChI=1S/C14H16N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7,14-16H,8-10H2",pKaH1,10.35,25,,E3bg,Approximate,V11,,,"imidazolidine, 2-(1-naphthyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5481,c1ccc2c(CC3NCCN3)cccc2c1,"InChI=1S/C14H16N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7,14-16H,8-10H2",pKb,3.86,not_stated,,E3dg,Uncertain,C10,,,"imidazolidine, 2-(1-naphthyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp5482,O=C1NC(=S)C2(CCCC2)N1,"InChI=1S/C7H10N2OS/c10-6-8-5(11)7(9-6)3-1-2-4-7/h1-4H2,(H2,8,9,10,11)",pKaH1,-4.76,25,"HA scale, aq. H2SO4 solutions",O6,Uncertain,E3,,,"imidazolidine, 2-oxo-5,5-pentamethylene-4-thio-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp5483,S=C1NC(=S)C2(CCCC2)N1,"InChI=1S/C7H10N2S2/c10-5-7(3-1-2-4-7)9-6(11)8-5/h1-4H2,(H2,8,9,10,11)",pKaH1,-6.02,25,"HO scale, aq. H2SO4 solutions",O6,Uncertain,E3,,,"imidazolidine, 5,5-pentamethylene-2,4-dithio-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp5484,c1ccc(CC2NCCN2)cc1,"InChI=1S/C10H14N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5,10-12H,6-8H2",pKaH1,10.58,25,,E3bg,Approximate,V11,,,"imidazolidine, 2-phenylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5485,S=C1NCCN1,"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",pKaH1,-1.9,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J4,,,"imidazolidine, 2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,20+1,H2SO4 -perrin_supp5486,c1ccc(CC2=NCCN2)cc1,"InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)",pKaH1,10.37,20,,E3bg,Approximate,E15,,,"2-Imidazoline, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5487,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH1,10.81,0,Insufficient details,E3bg,Uncertain,A38,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5487,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH2,2.3,0,Insufficient details,E3bg,Uncertain,A38,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5487,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH1,10.1,25,Insufficient details,E3bg,Uncertain,A38,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5487,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH2,2.37,25,Insufficient details,E3bg,Uncertain,A38,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5487,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH1,9.43,45,Insufficient details,E3bg,Uncertain,A38,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5487,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH2,3.15,45,Insufficient details,E3bg,Uncertain,A38,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5488,CCC1=NCCN1,"InChI=1S/C5H10N2/c1-2-5-6-3-4-7-5/h2-4H2,1H3,(H,6,7)",pKaH1,11.05,20,,E3bg,Approximate,E15,,,"2-Imidazoline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5489,COc1ccc(C2=NCCN2)cc1,"InChI=1S/C10H12N2O/c1-13-9-4-2-8(3-5-9)10-11-6-7-12-10/h2-5H,6-7H2,1H3,(H,11,12)",pKaH1,10.2,20,,E3bg,Approximate,E15,,,"2-Imidazoline, 2-(p-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5490,CC1=NCCN1,"InChI=1S/C4H8N2/c1-4-5-2-3-6-4/h2-3H2,1H3,(H,5,6)",pKaH1,11.09,20,,E3bg,Approximate,E15,,,"2-Imidazoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5491,CN1CCN=C1c1ccccc1,"InChI=1S/C10H12N2/c1-12-8-7-11-10(12)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3",pKaH1,10.7,20,,E3bg,Approximate,E15,,,"2-Imidazoline, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5492,c1ccc(C2=NCCN2)cc1,"InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11)",pKaH1,9.9,20,,E3bg,Approximate,E15,,,"2-Imidazoline, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5493,c1ccc(C2=NCCN2)nc1,"InChI=1S/C8H9N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-4H,5-6H2,(H,10,11)",pKaH1,9.34,15.3,"C=1.2x10-4, I=0.044, ""mixed"" constant",O5,Approximate,H19,,,"2-Imidazoline, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5493,c1ccc(C2=NCCN2)nc1,"InChI=1S/C8H9N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-4H,5-6H2,(H,10,11)",pKaH1,8.93,25.3,"I=0.022-0.11, extrapolated to I=0",O5,Approximate,H19,,,"2-Imidazoline, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5493,c1ccc(C2=NCCN2)nc1,"InChI=1S/C8H9N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-4H,5-6H2,(H,10,11)",pKaH1,8.68,35.2,"I=0.044, ""mixed"" constant",O5,Approximate,H19,,,"2-Imidazoline, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5494,c1cnoc1,InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H,pKaH1,-2.03,20,"C=0.026M, in aq. H2SO4 solutions -(This is a more reliable value than that given in entry 1434)",O6,Uncertain,B86,," For determinations of isoxazole and some of its derivatives using the indicator method in glacial acetic acid, see ref.B63",Isoxazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5495,CC(=O)OC1CC(c2ccccc2)=NO1,"InChI=1S/C11H11NO3/c1-8(13)14-11-7-10(12-15-11)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3",pKaH1,-3.67,,,O,,S42,,,"isoxazole, 5-acetoxy-4,5-dihydro-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5496,Cc1noc(C)c1Cc1ccccc1,"InChI=1S/C12H13NO/c1-9-12(10(2)14-13-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3",pKaH1,-1.6,,,O,,S42,,,"isoxazole, 4-benzyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5497,Cc1noc(C)c1Br,InChI=1S/C5H6BrNO/c1-3-5(6)4(2)8-7-3/h1-2H3,pKaH1,-2.32,,,O,,S42,,,"isoxazole, 4-bromo-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5498,Brc1c(-c2ccccc2)noc1-c1ccccc1,InChI=1S/C15H10BrNO/c16-13-14(11-7-3-1-4-8-11)17-18-15(13)12-9-5-2-6-10-12/h1-10H,pKaH1,-5.14,,,O,,S42,,,"isoxazole, 4-bromo-3,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5499,Brc1cc(-c2ccccc2)on1,InChI=1S/C9H6BrNO/c10-9-6-8(12-11-9)7-4-2-1-3-5-7/h1-6H,pKaH1,-6.68,,,O,,S42,,,"isoxazole, 3-bromo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5500,Brc1cnoc1-c1ccccc1,InChI=1S/C9H6BrNO/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H,pKaH1,-5.58,,,O,,S42,,,"isoxazole, 4-bromo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp5501,Cc1noc(C)c1Cl,InChI=1S/C5H6ClNO/c1-3-5(6)4(2)8-7-3/h1-2H3,pKaH1,-2.48,,,O,,S42,,,"isoxazole, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp5502,Clc1c(-c2ccccc2)noc1-c1ccccc1,InChI=1S/C15H10ClNO/c16-13-14(11-7-3-1-4-8-11)17-18-15(13)12-9-5-2-6-10-12/h1-10H,pKaH1,-5.2,,,O,,S42,,,"isoxazole, 4-chloro-3,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5503,Cc1noc(-c2ccccc2)c1Cl,"InChI=1S/C10H8ClNO/c1-7-9(11)10(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3",pKaH1,-4.35,,,O,,S42,,,"isoxazole, 4-chloro-3-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp5504,Clc1noc(-c2ccccc2)c1Cl,InChI=1S/C9H5Cl2NO/c10-7-8(13-12-9(7)11)6-4-2-1-3-5-6/h1-5H,pKaH1,-7.66,,,O,,S42,,,"isoxazole, 3,4-dichloro-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp5505,c1ccc(C2=NOC(c3ccccc3)C2)cc1,"InChI=1S/C15H13NO/c1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13/h1-10,15H,11H2",pKaH1,-3.28,,,O,,S42,,,"isoxazole, 4,5-dihydro-3,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5506,Cc1c(C)n(C)oc1=O,InChI=1S/C6H9NO2/c1-4-5(2)7(3)9-6(4)8/h1-3H3,pKaH1,-1.58,not_stated,C=10-3,O6,Uncertain,B63,,,"isoxazole, 2,5-dihydro-2,3,4-trimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5507,Cc1cc(C)on1,"InChI=1S/C5H7NO/c1-4-3-5(2)7-6-4/h3H,1-2H3",pKaH1,-1.26,,,O,,S42,,,"isoxazole, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5508,Cc1noc(C)c1[N+](=O)[O-],InChI=1S/C5H6N2O3/c1-3-5(7(8)9)4(2)10-6-3/h1-2H3,pKaH1,-3.72,,,O,,S42,,,"isoxazole, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5509,c1ccc(-c2cc(-c3ccccc3)on2)cc1,InChI=1S/C15H11NO/c1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13/h1-11H,pKaH1,-3.24,,,O,,S42,,,"isoxazole, 3,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5510,Cc1noc(C)c1I,InChI=1S/C5H6INO/c1-3-5(6)4(2)8-7-3/h1-2H3,pKaH1,-2.06,,,O,,S42,,,"isoxazole, 4-iodo-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5511,COC(=O)Cc1c(C)noc1C,"InChI=1S/C8H11NO3/c1-5-7(4-8(10)11-3)6(2)12-9-5/h4H2,1-3H3",pKaH1,-1.82,,,O,,S42,,,"isoxazole, 4-methoxycarbonylmethyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5512,Cc1c(-c2ccccc2)noc1-c1ccccc1,"InChI=1S/C16H13NO/c1-12-15(13-8-4-2-5-9-13)17-18-16(12)14-10-6-3-7-11-14/h2-11H,1H3",pKaH1,-3.18,,,O,,S42,,,"isoxazole, 4-methyl-3,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5513,Cc1cc(-c2ccccc2)on1,"InChI=1S/C10H9NO/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7H,1H3",pKaH1,-2.45,,,O,,S42,,,"isoxazole, 3-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5514,c1ccc(-c2ccon2)cc1,InChI=1S/C9H7NO/c1-2-4-8(5-3-1)9-6-7-11-10-9/h1-7H,pKaH1,-3.18,,,O,,S42,,,"isoxazole, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5515,c1ccc(-c2ccno2)cc1,InChI=1S/C9H7NO/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H,pKaH1,-3.22,,,O,,S42,,,"isoxazole, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5516,Cc1noc(C)c1C,InChI=1S/C6H9NO/c1-4-5(2)7-8-6(4)3/h1-3H3,pKaH1,-0.76,,,O,,S42,,,"isoxazole, 3,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,9.108,0,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.978,5,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.85,10,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.727,15,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.608,20,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.492,25,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.38,30,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.268,35,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.161,40,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.056,45,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,7.955,50,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5518,NCCN1CCOCC1,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,pKaH1,9.56,10,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5518,NCCN1CCOCC1,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,pKaH2,4.29,10,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5518,NCCN1CCOCC1,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,pKaH1,9.39,20,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5518,NCCN1CCOCC1,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,pKaH2,4.62,20,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5518,NCCN1CCOCC1,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,pKaH1,9.15,30,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5518,NCCN1CCOCC1,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,pKaH2,4.06,30,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5518,NCCN1CCOCC1,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,pKaH1,8.94,40,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5518,NCCN1CCOCC1,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,pKaH2,4.13,40,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5519,O=C(O)CN1CCOCC1,"InChI=1S/C6H11NO3/c8-6(9)5-7-1-3-10-4-2-7/h1-5H2,(H,8,9)",pKaH1,1.91,25,C=0.02M,E3bg,Approximate,R9,,,"morpholine, N-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5519,O=C(O)CN1CCOCC1,"InChI=1S/C6H11NO3/c8-6(9)5-7-1-3-10-4-2-7/h1-5H2,(H,8,9)",pKa1,7.53,25,C=0.02M,E3bg,Approximate,R9,,,"morpholine, N-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5520,CCOC(=O)CN1CCOCC1,"InChI=1S/C8H15NO3/c1-2-12-8(10)7-9-3-5-11-6-4-9/h2-7H2,1H3",pKaH1,5.03,25,C=0.02M,E3bg,Approximate,R9,,,"morpholine, N-ethoxycarbonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5521,CC(C)CN1CCOCC1,"InChI=1S/C8H17NO/c1-8(2)7-9-3-5-10-6-4-9/h8H,3-7H2,1-2H3",pKaH1,7.82,25,,E3bg,Uncertain,S48,,,"morpholine, N-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5522,CC(C)=CN1CCOCC1,"InChI=1S/C8H15NO/c1-8(2)7-9-3-5-10-6-4-9/h7H,3-6H2,1-2H3",pKaH1,5.45,25,"Rapid titration, decomposes in acid",E3bg,Uncertain,S48,,,"morpholine, N-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5522,CC(C)=CN1CCOCC1,"InChI=1S/C8H15NO/c1-8(2)7-9-3-5-10-6-4-9/h7H,3-6H2,1-2H3",pKaH1,5.4,25,"Acetate buffer, pH 4.5",O,Uncertain,S48,,,"morpholine, N-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5522,CC(C)=CN1CCOCC1,"InChI=1S/C8H15NO/c1-8(2)7-9-3-5-10-6-4-9/h7H,3-6H2,1-2H3",pKaH1,5.47,25,"From absorbance changes in phosphate buffers, I=0.1",KIN,Uncertain,S47,,,"morpholine, N-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5522,CC(C)=CN1CCOCC1,"InChI=1S/C8H15NO/c1-8(2)7-9-3-5-10-6-4-9/h7H,3-6H2,1-2H3",pKaH1,5.24,39.6,"From absorbance changes in phosphate buffers, I=0.1",KIN,Uncertain,S47,,,"morpholine, N-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5522,CC(C)=CN1CCOCC1,"InChI=1S/C8H15NO/c1-8(2)7-9-3-5-10-6-4-9/h7H,3-6H2,1-2H3",pKaH1,5.09,50.65,"From absorbance changes in phosphate buffers, I=0.1",KIN,Uncertain,S47,,,"morpholine, N-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5523,CCCCCN1CCOCC1,"InChI=1S/C9H19NO/c1-2-3-4-5-10-6-8-11-9-7-10/h2-9H2,1H3",pKaH1,7.69,20,C=0.001M,E3bg,Approximate,B84,,,"morpholine, N-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5524,CN(C1=NCCCO1)c1ccccc1,"InChI=1S/C11H14N2O/c1-13(10-6-3-2-4-7-10)11-12-8-5-9-14-11/h2-4,6-7H,5,8-9H2,1H3",pKaH1,10.71,21,I=0.11,O,Uncertain,N4,,,"4H-1,3-Oxazine, 5,6-dihydro-2-(N-methyl)phenylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5525,c1ccc(NC2=NCCCO2)cc1,"InChI=1S/C10H12N2O/c1-2-5-9(6-3-1)12-10-11-7-4-8-13-10/h1-3,5-6H,4,7-8H2,(H,11,12)",pKaH1,9.33,21,I=0.11,O,Uncertain,N4,,,"4H-1,3-Oxazine, 5,6-dihydro-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5526,CN1CCCOC1=Nc1ccccc1,"InChI=1S/C11H14N2O/c1-13-8-5-9-14-11(13)12-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3",pKaH1,9.08,21,I=0.11,O,Uncertain,N4,,,"4H-1,3-Oxazine, 2,3,5,6-tetrahydro-3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5527,c1cocn1,InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H,pKaH1,0.8,33,From plot of chemical shift versus Ho,NMR,Uncertain,B86,,,Oxazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5528,CC(=NO)c1nc(C)oc1C,"InChI=1S/C7H10N2O2/c1-4(9-10)7-5(2)11-6(3)8-7/h10H,1-3H3",pKaH1,1.28,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 4-acetoxime-2,5-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,HCl -perrin_supp5529,CC(=NO)c1ocnc1C,"InChI=1S/C6H8N2O2/c1-4-6(5(2)8-9)10-3-7-4/h3,9H,1-2H3",pKaH1,0.18,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 5-acetoxime-4-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,HCl -perrin_supp5530,CC(=O)c1nc(C)oc1C,InChI=1S/C7H9NO2/c1-4(9)7-5(2)10-6(3)8-7/h1-3H3,pKaH1,0.2,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 4-acetyl-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5532,CC(=O)c1ocnc1C,"InChI=1S/C6H7NO2/c1-4-6(5(2)8)9-3-7-4/h3H,1-2H3",pKaH1,-0.97,20,Ho scale,O6,Uncertain,B86,,,"oxazole, 5-acetyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5533,O=C(O)c1ncc(-c2ccc(Cl)cc2)o1,"InChI=1S/C10H6ClNO3/c11-7-3-1-6(2-4-7)8-5-12-9(15-8)10(13)14/h1-5H,(H,13,14)",pKaH1,-1.81,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B86,,,"oxazole, 2-carboxy-5-p-chlorophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5533,O=C(O)c1ncc(-c2ccc(Cl)cc2)o1,"InChI=1S/C10H6ClNO3/c11-7-3-1-6(2-4-7)8-5-12-9(15-8)10(13)14/h1-5H,(H,13,14)",pKa1,1.68,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 2-carboxy-5-p-chlorophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,HCl -perrin_supp5534,Cc1nc(C(=O)O)c(C)o1,"InChI=1S/C6H7NO3/c1-3-5(6(8)9)7-4(2)10-3/h1-2H3,(H,8,9)",pKaH1,0.27,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 4-carboxy-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5534,Cc1nc(C(=O)O)c(C)o1,"InChI=1S/C6H7NO3/c1-3-5(6(8)9)7-4(2)10-3/h1-2H3,(H,8,9)",pKa1,4.17,20,I=0.01,O5,Approximate,B86,,,"oxazole, 4-carboxy-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5535,Cc1nc(C)c(C(=O)O)o1,"InChI=1S/C6H7NO3/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)",pKaH1,0.38,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B86,,,"oxazole, 5-carboxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5535,Cc1nc(C)c(C(=O)O)o1,"InChI=1S/C6H7NO3/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)",pKa1,3.08,20,I=0.01,O5,Approximate,B86,,,"oxazole, 5-carboxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5536,O=C(O)c1nc(-c2ccccc2)oc1-c1ccccc1,"InChI=1S/C16H11NO3/c18-16(19)13-14(11-7-3-1-4-8-11)20-15(17-13)12-9-5-2-6-10-12/h1-10H,(H,18,19)",pKaH1,-1.32,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B86,,,"oxazole, 4-carboxy-2,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5536,O=C(O)c1nc(-c2ccccc2)oc1-c1ccccc1,"InChI=1S/C16H11NO3/c18-16(19)13-14(11-7-3-1-4-8-11)20-15(17-13)12-9-5-2-6-10-12/h1-10H,(H,18,19)",pKa1,3.4,20,I=0.01,O5,Approximate,B86,,,"oxazole, 4-carboxy-2,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5537,O=C(O)c1oc(-c2ccccc2)nc1-c1ccccc1,"InChI=1S/C16H11NO3/c18-16(19)14-13(11-7-3-1-4-8-11)17-15(20-14)12-9-5-2-6-10-12/h1-10H,(H,18,19)",pKaH1,-1.44,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B86,,,"oxazole, 5-carboxy-2,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5537,O=C(O)c1oc(-c2ccccc2)nc1-c1ccccc1,"InChI=1S/C16H11NO3/c18-16(19)14-13(11-7-3-1-4-8-11)17-15(20-14)12-9-5-2-6-10-12/h1-10H,(H,18,19)",pKa1,~2.4,20,I=0.01,O5,Uncertain,B86,,,"oxazole, 5-carboxy-2,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5538,Cc1nc(C(=O)O)co1,"InChI=1S/C5H5NO3/c1-3-6-4(2-9-3)5(7)8/h2H,1H3,(H,7,8)",pKaH1,-0.66,20,Ho scale,O6,Uncertain,B86,,,"oxazole, 4-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5538,Cc1nc(C(=O)O)co1,"InChI=1S/C5H5NO3/c1-3-6-4(2-9-3)5(7)8/h2H,1H3,(H,7,8)",pKa1,3.59,20,I=0.01,O5,Approximate,B86,,,"oxazole, 4-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5539,Cc1ncoc1C(=O)O,"InChI=1S/C5H5NO3/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)",pKaH1,-0.72,20,H.° scale,O6,Uncertain,B86,,,"oxazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5539,Cc1ncoc1C(=O)O,"InChI=1S/C5H5NO3/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)",pKa1,2.88,20,I=0.01,O5,Approximate,B86,,,"oxazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5539,Cc1ncoc1C(=O)O,"InChI=1S/C5H5NO3/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)",pKaH1,1.09,25,C=0.01M,E3bg,Very uncertain,H1,,,"oxazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5539,Cc1ncoc1C(=O)O,"InChI=1S/C5H5NO3/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)",pKa1,2.88,25,C=0.01M,E3bg,Uncertain,H1,,,"oxazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25 (assumed), -perrin_supp5540,O=C(O)c1ncc(-c2ccccc2)o1,"InChI=1S/C10H7NO3/c12-10(13)9-11-6-8(14-9)7-4-2-1-3-5-7/h1-6H,(H,12,13)",pKaH1,-1.87,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B86,,,"oxazole, 2-carboxy-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5540,O=C(O)c1ncc(-c2ccccc2)o1,"InChI=1S/C10H7NO3/c12-10(13)9-11-6-8(14-9)7-4-2-1-3-5-7/h1-6H,(H,12,13)",pKa1,1.78,20,"Ho scale, aq. HCl solutions",O5,Approximate,B86,,,"oxazole, 2-carboxy-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,HCl -perrin_supp5541,Clc1ccc(-c2cnco2)cc1,InChI=1S/C9H6ClNO/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,pKaH1,0.16,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 5-p-chlorophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5542,CC(=C(C#N)C#N)c1oc(C)nc1C,InChI=1S/C10H9N3O/c1-6(9(4-11)5-12)10-7(2)13-8(3)14-10/h1-3H3,pKaH1,-0.33,20,"C=2x10-5M, in aq. HCl solutions",O6,Uncertain,G10,,,"oxazole, 5-(ββ-dicyano-α-methylvinyl)-2,4-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,HCl -perrin_supp5543,Cc1coc(C)n1,"InChI=1S/C5H7NO/c1-4-3-7-5(2)6-4/h3H,1-2H3",pKaH1,2.86,20,I=0.01,O5,Approximate,B86,,,"oxazole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5544,Cc1ncoc1C,"InChI=1S/C5H7NO/c1-4-5(2)7-3-6-4/h3H,1-2H3",pKaH1,2.05,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp5545,Cc1nc(C)c(-c2ccc([N+](=O)[O-])cc2)o1,"InChI=1S/C11H10N2O3/c1-7-11(16-8(2)12-7)9-3-5-10(6-4-9)13(14)15/h3-6H,1-2H3",pKaH1,1.69,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 2,4-dimethyl-5-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5546,Cc1nc(C)c(-c2ccccc2)o1,"InChI=1S/C11H11NO/c1-8-11(13-9(2)12-8)10-6-4-3-5-7-10/h3-7H,1-2H3",pKaH1,2.4,20,I=0.01,O5,Approximate,B86,,,"oxazole, 2,4-dimethyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5547,CCOC(=O)c1nc(C)oc1C,"InChI=1S/C8H11NO3/c1-4-11-8(10)7-5(2)12-6(3)9-7/h4H2,1-3H3",pKaH1,0.15,20,"C=6x10-5M, in aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 4-ethoxycarbonyl-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5548,CCOC(=O)c1oc(C)nc1C,"InChI=1S/C8H11NO3/c1-4-11-8(10)7-5(2)9-6(3)12-7/h4H2,1-3H3",pKaH1,0.28,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 5-ethoxycarbonyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5549,CCOC(=O)c1coc(C)n1,"InChI=1S/C7H9NO3/c1-3-10-7(9)6-4-11-5(2)8-6/h4H,3H2,1-2H3",pKaH1,-0.89,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B86,,,"oxazole, 4-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5550,CCOC(=O)c1ocnc1C,"InChI=1S/C7H9NO3/c1-3-10-7(9)6-5(2)8-4-11-6/h4H,3H2,1-2H3",pKaH1,-0.89,20,"C=7x10-5M, in aq. HCl solutions",O6,Uncertain,B86,,,"oxazole, 5-ethoxycarbonyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5550,CCOC(=O)c1ocnc1C,"InChI=1S/C7H9NO3/c1-3-10-7(9)6-5(2)8-4-11-6/h4H,3H2,1-2H3",pKaH1,0.83,25,C=0.01M,E3bg,Very uncertain,H1,,,"oxazole, 5-ethoxycarbonyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5551,COC(=O)c1ocnc1C,"InChI=1S/C6H7NO3/c1-4-5(6(8)9-2)10-3-7-4/h3H,1-2H3",pKaH1,-1,20,"Ho scales, aq. Hcl solutions",O6,Uncertain,B86,,,"oxazole, 5-methoxycarbonyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,Hcl -perrin_supp5552,COc1ccc(-c2cnco2)cc1,"InChI=1S/C10H9NO2/c1-12-9-4-2-8(3-5-9)10-6-11-7-13-10/h2-7H,1H3",pKaH1,0.7,20,"C=6x10-5M, in aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 5-p-methoxyphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5553,Cc1cocn1,"InChI=1S/C4H5NO/c1-4-2-6-3-5-4/h2-3H,1H3",pKaH1,1.24,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp5553,Cc1cocn1,"InChI=1S/C4H5NO/c1-4-2-6-3-5-4/h2-3H,1H3",pKaH1,1.07,25,C=0.01M,E3bg,Uncertain,H1,,,"oxazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5554,Cc1ncoc1-c1ccc([N+](=O)[O-])cc1,"InChI=1S/C10H8N2O3/c1-7-10(15-6-11-7)8-2-4-9(5-3-8)12(13)14/h2-6H,1H3",pKaH1,0.39,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 4-methyl-5-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5555,Cc1ncoc1-c1ccccc1,"InChI=1S/C10H9NO/c1-8-10(12-7-11-8)9-5-3-2-4-6-9/h2-7H,1H3",pKaH1,1.09,20,"Ho scale, aq. HCl solutions",O5,Approximate,B86,,,"oxazole, 4-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp5556,O=[N+]([O-])c1ccc(-c2cnoc2)cc1,InChI=1S/C9H6N2O3/c12-11(13)9-3-1-7(2-4-9)8-5-10-14-6-8/h1-6H,pKaH1,-1.21,20,In aq. HCl solutions,O6,Uncertain,G10,,,"oxazole, 4-(p-nitro)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,HCl -perrin_supp5557,O=[N+]([O-])c1ccc(-c2cnco2)cc1,InChI=1S/C9H6N2O3/c12-11(13)8-3-1-7(2-4-8)9-5-10-6-14-9/h1-6H,pKaH1,-0.19,20,"C=4x10-5M, in aq. HCl solutions",O6,Uncertain,B86,,,"oxazole, 5-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5558,c1ccc(-c2cocn2)cc1,InChI=1S/C9H7NO/c1-2-4-8(5-3-1)9-6-11-7-10-9/h1-7H,pKaH1,-1.21,20,Ho scale,O6,Uncertain,B86,,,"oxazole, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5559,c1ccc(-c2cnco2)cc1,InChI=1S/C9H7NO/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,pKaH1,0.26,20,C=2.7x10-5M in aq. HCl solutions,O6,Approximate,B86,,,"oxazole, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp5560,Cc1nc(C)c(C)o1,InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3,pKaH1,3.51,20,I=0.01,O5,Approximate,B86,,,"oxazole, 2,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp5561,CN1C(=N)OC(c2ccccc2)C1=O,"InChI=1S/C10H10N2O2/c1-12-9(13)8(14-10(12)11)7-5-3-2-4-6-7/h2-6,8,11H,1H3",pKaH1,3.8,21,I=0.25,O,Uncertain,N4,,,"oxazolidine, 2-imino-3-methyl-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5562,CN1CCOC1=Nc1ccccc1,"InChI=1S/C10H12N2O/c1-12-7-8-13-10(12)11-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3",pKaH1,7.22,21,I=0.11,O,Uncertain,N4,,,"oxazolidine, 3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,10.407,0,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.816,0,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,10.259,5,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.712,5,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,10.126,10,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.614,10,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.996,15,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.518,15,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.864,20,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.424,20,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.731,25,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.333,25,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.609,30,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.246,30,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.485,35,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.153,35,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.367,40,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.066,40,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.252,45,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,4.981,45,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.142,50,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,4.896,50,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.72,20,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,P5,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.6,20,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,P5,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKb1,4.19,,"I=0.1(KCl), ""mixed"" constants",,,D18,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,B,, -perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKb2,8.43,,"I=0.1(KCl), ""mixed"" constants",,,D18,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,B,, -perrin_supp5574,c1cnccn1,InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H,pKaH2,-6.25,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B70,,,Pyrazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5574,c1cnccn1,InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H,pKaH2,-6.6,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,I9,,,Pyrazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20+1,H2SO4 -perrin_supp5575,NCc1nccnc1N,"InChI=1S/C5H8N4/c6-3-4-5(7)9-2-1-8-4/h1-2H,3,6H2,(H2,7,9)",pKaH1,8.4,20,C=0.001M,E3bg,Approximate,A21,,,"pyrazine, 2-amino-3-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5575,NCc1nccnc1N,"InChI=1S/C5H8N4/c6-3-4-5(7)9-2-1-8-4/h1-2H,3,6H2,(H2,7,9)",pKaH2,2.05,20,C=8x10-5M,O5,Approximate,A21,,,"pyrazine, 2-amino-3-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5576,CNc1nc(N)cnc1C(N)=O,"InChI=1S/C6H9N5O/c1-9-6-4(5(8)12)10-2-3(7)11-6/h2H,1H3,(H2,8,12)(H3,7,9,11)",pKaH1,2.48,20,I=0.01,O5,Approximate,B89,,,"pyrazine, 5-amino-2-carbamoyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5577,Nc1ncc(Cl)nc1C=O,"InChI=1S/C5H4ClN3O/c6-4-1-8-5(7)3(2-10)9-4/h1-2H,(H2,7,8)",pKaH1,-0.68,20,"Ho scale, aq. HCl solutions",O6,Uncertain,A16,,,"pyrazine, 2-amino-5-chloro-3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5578,Nc1nc(Cl)cnc1C=O,"InChI=1S/C5H4ClN3O/c6-4-1-8-3(2-10)5(7)9-4/h1-2H,(H2,7,9)",pKaH1,-1.64,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A16,,,"pyrazine, 2-amino-6-chloro-3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5579,N#Cc1nccnc1N,"InChI=1S/C5H4N4/c6-3-4-5(7)9-2-1-8-4/h1-2H,(H2,7,9)",pKaH1,-0.43,20,"C=1.5x10-4M, Ho scale",O6,Uncertain,A21,,,"pyrazine, 2-amino-3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5581,CCOC(=O)NCc1nccnc1N,"InChI=1S/C8H12N4O2/c1-2-14-8(13)12-5-6-7(9)11-4-3-10-6/h3-4H,2,5H2,1H3,(H2,9,11)(H,12,13)",pKaH1,2.8,20,C=5x10-4M I=0.01,O5,Approximate,A21,,,"pyrazine, 2-amino-3-ethoxycarbonylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5582,Nc1nc(O)cnc1C=O,"InChI=1S/C5H5N3O2/c6-5-3(2-9)7-1-4(10)8-5/h1-2H,(H3,6,8,10)",pKaH1,-1.34,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B90,,,"pyrazine, 3-amino-2-formyl-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5583,CNc1nc(O)cnc1C(N)=O,"InChI=1S/C6H8N4O2/c1-8-6-4(5(7)12)9-2-3(11)10-6/h2H,1H3,(H2,7,12)(H2,8,10,11)",pKaH1,-0.92,20,Ho scale,O6,Uncertain,B90,,,"pyrazine, 2-carbamoyl-5-hydroxy-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5583,CNc1nc(O)cnc1C(N)=O,"InChI=1S/C6H8N4O2/c1-8-6-4(5(7)12)9-2-3(11)10-6/h2H,1H3,(H2,7,12)(H2,8,10,11)",pKa1,7.48,20,I=0.01,O5,Uncertain,B90,,,"pyrazine, 2-carbamoyl-5-hydroxy-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5584,Nc1cnc(C=O)c(N)n1,"InChI=1S/C5H6N4O/c6-4-1-8-3(2-10)5(7)9-4/h1-2H,(H4,6,7,9)",pKaH1,1.57,20,"Ho scale, aq. HCl solutions",O6,Approximate,B89,,,"pyrazine, 3,5-diamino-2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5585,CNc1nc(O)cnc1C=O,"InChI=1S/C6H7N3O2/c1-7-6-4(3-10)8-2-5(11)9-6/h2-3H,1H3,(H2,7,9,11)",pKaH1,-1.05,20,H. scale,O6,Uncertain,B90,,,"pyrazine, 2-formyl-5-hydroxy-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5586,CS(=O)c1cnccn1,"InChI=1S/C5H6N2OS/c1-9(8)5-4-6-2-3-7-5/h2-4H,1H3",pKaH1,-1.48,20,"C=5x10-5M, in aq. H2SO4 solutions. Ho scale",O6,Uncertain,B23,,,"pyrazine, 2-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5587,CS(=O)(=O)c1cnccn1,"InChI=1S/C5H6N2O2S/c1-10(8,9)5-4-6-2-3-7-5/h2-4H,1H3",pKaH1,-2.47,20,"C=8x10-5M, in aq. H2SO4 solutions, Ho scale",O6,Uncertain,B21,,,"pyrazine, 2-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5588,[O-][n+]1ccncc1,InChI=1S/C4H4N2O/c7-6-3-1-5-2-4-6/h1-4H,pKaH1,0.05,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,Pyrazine 1-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,Room,H2SO4 -perrin_supp5589,Nc1c[n+]([O-])ccn1,"InChI=1S/C4H5N3O/c5-4-3-7(8)2-1-6-4/h1-3H,(H2,5,6)",pKaH1,1.5,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 -perrin_supp5589,Nc1c[n+]([O-])ccn1,"InChI=1S/C4H5N3O/c5-4-3-7(8)2-1-6-4/h1-3H,(H2,5,6)",pKaH2,-1.92,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 -perrin_supp5590,[O-][n+]1ccnc(Cl)c1,InChI=1S/C4H3ClN2O/c5-4-3-7(8)2-1-6-4/h1-3H,pKaH1,-1.05,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 -perrin_supp5591,N#Cc1c[n+]([O-])ccn1,"InChI=1S/C5H3N3O/c6-3-5-4-8(9)2-1-7-5/h1-2,4H",pKaH1,-1.12,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 -perrin_supp5592,CN(C)c1c[n+]([O-])ccn1,"InChI=1S/C6H9N3O/c1-8(2)6-5-9(10)4-3-7-6/h3-5H,1-2H3",pKaH1,1.34,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 -perrin_supp5592,CN(C)c1c[n+]([O-])ccn1,"InChI=1S/C6H9N3O/c1-8(2)6-5-9(10)4-3-7-6/h3-5H,1-2H3",pKaH2,-1.77,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 -perrin_supp5593,COc1c[n+]([O-])ccn1,"InChI=1S/C5H6N2O2/c1-9-5-4-7(8)3-2-6-5/h2-4H,1H3",pKaH1,-0.45,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 -perrin_supp5594,Cc1c[n+]([O-])ccn1,"InChI=1S/C5H6N2O/c1-5-4-7(8)3-2-6-5/h2-4H,1H3",pKaH1,0.46,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 -perrin_supp5595,[O-][n+]1ccnc(N2CCCCC2)c1,"InChI=1S/C9H13N3O/c13-12-7-4-10-9(8-12)11-5-2-1-3-6-11/h4,7-8H,1-3,5-6H2",pKaH1,1.34,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 -perrin_supp5595,[O-][n+]1ccnc(N2CCCCC2)c1,"InChI=1S/C9H13N3O/c13-12-7-4-10-9(8-12)11-5-2-1-3-6-11/h4,7-8H,1-3,5-6H2",pKaH2,-1.8,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 -perrin_supp5596,c1cn[nH]c1,"InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)",pKaH1,2.52,20,,E3bg,Approximate,G20,,,Pyrazole,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp5596,c1cn[nH]c1,"InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)",pKaH1,2.52,,No details,E,Uncertain,J1,,,Pyrazole,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp5596,c1cn[nH]c1,"InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)",pKaH1,2.61,not stated,No details,"E, g",Uncertain,H22,,,Pyrazole,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH1,4.337,15,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH1,4.258,20,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH1,4.184,25,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH1,4.108,30,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH1,4.039,35,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH1,3.966,40,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH1,3.896,45,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH1,3.832,50,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH1,4.21,25,"C=0.01M, I=0.02(HCl, KCl)",O5,Uncertain,P21,Thermodynamic quantities are derived from the results,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH2,-1.45,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,P21,Thermodynamic quantities are derived from the results,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH2,-1.26,25,HA scale,O6,Uncertain,P21,Thermodynamic quantities are derived from the results,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5598,CCn1nc(C)c(N)c1C,"InChI=1S/C7H13N3/c1-4-10-6(3)7(8)5(2)9-10/h4,8H2,1-3H3",pKaH1,4.63,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 4-amino-1-ethyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5598,CCn1nc(C)c(N)c1C,"InChI=1S/C7H13N3/c1-4-10-6(3)7(8)5(2)9-10/h4,8H2,1-3H3",pKaH2,2.2,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 4-amino-1-ethyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5599,Cn1ncc([N+](=O)[O-])c1N,"InChI=1S/C4H6N4O2/c1-7-4(5)3(2-6-7)8(9)10/h2H,5H2,1H3",pKaH1,-0.62,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B51,,,"pyrazole, 5-amino-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5600,CCCCCn1nc(C)cc1N,"InChI=1S/C9H17N3/c1-3-4-5-6-12-9(10)7-8(2)11-12/h7H,3-6,10H2,1-2H3",pKaH1,4.83,20,C=0.0025M,E3bg,Uncertain,T1,,,"pyrazole, 5-amino-3-methyl-1-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5601,Cc1cc(N)n(-c2ccccc2)n1,"InChI=1S/C10H11N3/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h2-7H,11H2,1H3",pKaH1,3.95,20,C=0.0025M,E,,G26,,,"pyrazole, 5-amino-3-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5602,Nc1n[nH]cc1[N+](=O)[O-],"InChI=1S/C3H4N4O2/c4-3-2(7(8)9)1-5-6-3/h1H,(H3,4,5,6)",pKaH1,-0.47,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B51,,,"pyrazole, 3-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5603,Nc1ccn(-c2ccccc2)n1,"InChI=1S/C9H9N3/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h1-7H,(H2,10,11)",pKaH1,2.96,20,C=0.0025M,E3bg,Approximate,T1,,,"pyrazole, 3-amino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5604,Nc1cnn(-c2ccccc2)c1,"InChI=1S/C9H9N3/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,10H2",pKaH1,4.8,20,C=0.0025M,E3bg,Uncertain,T1,,,"pyrazole, 4-amino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5605,Nc1ccnn1-c1ccccc1,"InChI=1S/C9H9N3/c10-9-6-7-11-12(9)8-4-2-1-3-5-8/h1-7H,10H2",pKaH1,3.14,20,Extrapolation from results in aqueous ethanol,E3bg,Uncertain,T1,,,"pyrazole, 5-amino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,aqueous ethanol -perrin_supp5606,Cc1nn(C)c(C)c1N,"InChI=1S/C6H11N3/c1-4-6(7)5(2)9(3)8-4/h7H2,1-3H3",pKaH1,4.63,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 4-amino-1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5606,Cc1nn(C)c(C)c1N,"InChI=1S/C6H11N3/c1-4-6(7)5(2)9(3)8-4/h7H2,1-3H3",pKaH2,2.1,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 4-amino-1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5607,Brc1cn[nH]c1,"InChI=1S/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)",pKaH1,0.64,20,,O6,Approximate,E16,,,"pyrazole, 4-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5608,Cc1c(Br)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H11BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3",pKaH1,-0.42,25,"Ho scale, aq. HCl solutions",O6,Uncertain,P21,,,"pyrazole, 4-bromo-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5609,BrC1=NNC2(CCCC2)C1,"InChI=1S/C7H11BrN2/c8-6-5-7(10-9-6)3-1-2-4-7/h10H,1-5H2",pKaH1,2.68,20,,E3bg,Approximate,E17,,,"pyrazole, 3-bromo-4,5-dihydro-5,5-pentamethylene-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5610,BrC1=NNC2(CCC2)C1,"InChI=1S/C6H9BrN2/c7-5-4-6(9-8-5)2-1-3-6/h9H,1-4H2",pKaH1,2.7,20,,E3bg,Approximate,E17,,,"pyrazole, 3-bromo-4,5-dihydro-5,5-tetramethylene-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5611,Cc1nn(C)cc1Br,"InChI=1S/C5H7BrN2/c1-4-5(6)3-8(2)7-4/h3H,1-2H3",pKaH1,0.87,20,,O6,Approximate,E16,,,"pyrazole, 4-bromo-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5612,Cc1c(Br)cnn1C,"InChI=1S/C5H7BrN2/c1-4-5(6)3-7-8(4)2/h3H,1-2H3",pKaH1,0.91,20,,O6,Approximate,E16,,,"pyrazole, 4-bromo-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5613,Cc1n[nH]c(C)c1Br,"InChI=1S/C5H7BrN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)",pKaH1,2.3,20,,O6,Approximate,E16,,,"pyrazole, 4-bromo-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5614,Cc1cc(Br)n(C)n1,"InChI=1S/C5H7BrN2/c1-4-3-5(6)8(2)7-4/h3H,1-2H3",pKaH1,1.2,20,,O6,Approximate,E16,,,"pyrazole, 5-bromo-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5615,CCc1n[nH]cc1Br,"InChI=1S/C5H7BrN2/c1-2-5-4(6)3-7-8-5/h3H,2H2,1H3,(H,7,8)",pKaH1,1.53,20,,O6,Uncertain,E16,,,"pyrazole, 4-bromo-3(5)-ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5616,Cc1c[nH]nc1Br,"InChI=1S/C4H5BrN2/c1-3-2-6-7-4(3)5/h2H,1H3,(H,6,7)",pKaH1,0.24,20,,O6,Uncertain,E16,,,"pyrazole, 3(5)-bromo-4-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5617,Cc1cc(Br)n[nH]1,"InChI=1S/C4H5BrN2/c1-3-2-4(5)7-6-3/h2H,1H3,(H,6,7)",pKaH1,0.45,20,,O6,Approximate,G20,,,"pyrazole, 3(5)-bromo-5(3)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5618,Cn1cc(Br)cn1,"InChI=1S/C4H5BrN2/c1-7-3-4(5)2-6-7/h2-3H,1H3",pKaH1,0.18,20,,O6,Uncertain,E16,,,"pyrazole, 4-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5619,Cc1n[nH]cc1Br,"InChI=1S/C4H5BrN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)",pKaH1,1.46,20,,O6,Approximate,E16,,,"pyrazole, 4-bromo-3(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5620,Cc1n[nH]c(-c2ccccc2)c1Br,"InChI=1S/C10H9BrN2/c1-7-9(11)10(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)",pKaH1,1.2,20,,O6,Uncertain,E16,,,"pyrazole, 4-bromo-3(5)-methyl-5(3)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5621,Brc1cnn(-c2ccccc2)c1,InChI=1S/C9H7BrN2/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,pKaH1,-1.32,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 4-bromo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5622,Brc1cn[nH]c1-c1ccccc1,"InChI=1S/C9H7BrN2/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H,(H,11,12)",pKaH1,0.3,20,,O6,Approximate,E16,,,"pyrazole, 4-bromo-3(5)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5623,Cc1nn(C)c(C)c1Br,InChI=1S/C6H9BrN2/c1-4-6(7)5(2)9(3)8-4/h1-3H3,pKaH1,1.78,20,,O6,Approximate,E16,,,"pyrazole, 4-bromo-1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5624,CC(C)(C)n1cccn1,"InChI=1S/C7H12N2/c1-7(2,3)9-6-4-5-8-9/h4-6H,1-3H3",pKaH1,2,20,,O6,Approximate,G20,,,"pyrazole, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5624,CC(C)(C)n1cccn1,"InChI=1S/C7H12N2/c1-7(2,3)9-6-4-5-8-9/h4-6H,1-3H3",pKaH1,1.95,20,,E3bg,Approximate,G20,,,"pyrazole, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5625,CC(C)(C)c1cc[nH]n1,"InChI=1S/C7H12N2/c1-7(2,3)6-4-5-8-9-6/h4-5H,1-3H3,(H,8,9)",pKaH1,3.3,20,,E3bg,Approximate,E16,,,"pyrazole, 3(5)-t-butyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5626,CC(C)(C)C1=NNCC1,"InChI=1S/C7H14N2/c1-7(2,3)6-4-5-8-9-6/h8H,4-5H2,1-3H3",pKaH1,5.27,20,"delta pk/delta t = -0.0144, from 5 to 50 deg. C",E3bg,Approximate,G20,,,"pyrazole, 3-t-butyl-4,5-dihydro-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5626,CC(C)(C)C1=NNCC1,"InChI=1S/C7H14N2/c1-7(2,3)6-4-5-8-9-6/h8H,4-5H2,1-3H3",pKaH1,5.35,20,"delta pk/delta t = -0.0144, from 5 to 50 deg. C",E3bg,Approximate,E17,,,"pyrazole, 3-t-butyl-4,5-dihydro-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5627,CC(C)(C)C1=NN(c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1,"InChI=1S/C13H15N5O6/c1-13(2,3)11-4-5-15(14-11)12-9(17(21)22)6-8(16(19)20)7-10(12)18(23)24/h6-7H,4-5H2,1-3H3",pKaH1,-4.25,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"pyrazole, 3-t-butyl-4,5-dihydro-1-(2,4,6-trinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp5628,CC(C)(C)c1ccn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1,"InChI=1S/C13H14N4O4/c1-13(2,3)12-6-7-15(14-12)10-5-4-9(16(18)19)8-11(10)17(20)21/h4-8H,1-3H3",pKaH1,-0.6,20,In aq.H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 3-t-butyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,aq.H2SO4 -perrin_supp5629,Clc1cc[nH]n1,"InChI=1S/C3H3ClN2/c4-3-1-2-5-6-3/h1-2H,(H,5,6)",pKaH1,-0.48,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 3(5)-chloro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5630,Clc1cn[nH]c1,"InChI=1S/C3H3ClN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)",pKaH1,0.6,20,,O6,Approximate,E16,,,"pyrazole, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5631,Cc1n[nH]c(C)c1Cl,"InChI=1S/C5H7ClN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)",pKaH1,2.22,20,,O6,Approximate,E16,,,"pyrazole, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5632,CCc1n[nH]cc1Cl,"InChI=1S/C5H7ClN2/c1-2-5-4(6)3-7-8-5/h3H,2H2,1H3,(H,7,8)",pKaH1,1.5,20,,O6,Uncertain,E16,,,"pyrazole, 4-chloro-3(5)-ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5633,Cc1cc(Cl)n[nH]1,"InChI=1S/C4H5ClN2/c1-3-2-4(5)7-6-3/h2H,1H3,(H,6,7)",pKaH1,0.3,20,,O6,Uncertain,E16,,,"pyrazole, 3(5)-chloro-5(3)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5634,Cc1n[nH]cc1Cl,"InChI=1S/C4H5ClN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)",pKaH1,1.42,20,,O6,Approximate,E16,,,"pyrazole, 4-chloro-3(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5635,Clc1cnn(-c2ccccc2)c1,InChI=1S/C9H7ClN2/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,pKaH1,-1.4,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 4-chloro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5636,Clc1c[nH]nc1-c1ccccc1,"InChI=1S/C9H7ClN2/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H,(H,11,12)",pKaH1,0.26,20,,O6,Approximate,E16,,,"pyrazole, 4-chloro-3(5)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5637,CCc1[nH]nc(C2CCC2)c1C,"InChI=1S/C10H16N2/c1-3-9-7(2)10(12-11-9)8-5-4-6-8/h8H,3-6H2,1-2H3,(H,11,12)",pKaH1,4.4,,No details,E,Uncertain,J1,,,"pyrazole, 3-cyclobutyl-5-ethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5638,CCc1[nH]nc(C2CCCC2)c1C,"InChI=1S/C11H18N2/c1-3-10-8(2)11(13-12-10)9-6-4-5-7-9/h9H,3-7H2,1-2H3,(H,12,13)",pKaH1,4.47,,No details,E,Uncertain,J1,,,"pyrazole, 3-cyclopentyl-5-ethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5639,c1cc(C2CC2)n[nH]1,"InChI=1S/C6H8N2/c1-2-5(1)6-3-4-7-8-6/h3-5H,1-2H2,(H,7,8)",pKaH1,3.1,20,No details,E3bg,Approximate,E16,,,"pyrazole, 3(5)-cyclopropyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5639,c1cc(C2CC2)n[nH]1,"InChI=1S/C6H8N2/c1-2-5(1)6-3-4-7-8-6/h3-5H,1-2H2,(H,7,8)",pKaH1,3.3,,No details,E,Uncertain,J1,,,"pyrazole, 3(5)-cyclopropyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5640,CCc1[nH]nc(C2CC2)c1C,"InChI=1S/C9H14N2/c1-3-8-6(2)9(11-10-8)7-4-5-7/h7H,3-5H2,1-2H3,(H,10,11)",pKaH1,4.3,20,No details,E3bg,Approximate,E16,,,"pyrazole, 3(5)-cyclopropyl-5(3)-ethyl-4-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5640,CCc1[nH]nc(C2CC2)c1C,"InChI=1S/C9H14N2/c1-3-8-6(2)9(11-10-8)7-4-5-7/h7H,3-5H2,1-2H3,(H,10,11)",pKaH1,4.3,,No details,E,Uncertain,J1,,,"pyrazole, 3(5)-cyclopropyl-5(3)-ethyl-4-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5641,Brc1c[nH]nc1Br,"InChI=1S/C3H2Br2N2/c4-2-1-6-7-3(2)5/h1H,(H,6,7)",pKaH1,-1.83,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 3(5),4-dibromo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5642,Cc1c(Br)c(Br)nn1C,InChI=1S/C5H6Br2N2/c1-3-4(6)5(7)8-9(3)2/h1-2H3,pKaH1,-1.52,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 3,4-dibromo-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5643,Cc1nn(C)c(Br)c1Br,InChI=1S/C5H6Br2N2/c1-3-4(6)5(7)9(2)8-3/h1-2H3,pKaH1,-0.6,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 4,5-dibromo-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5644,Cc1[nH]nc(Br)c1Br,"InChI=1S/C4H4Br2N2/c1-2-3(5)4(6)8-7-2/h1H3,(H,7,8)",pKaH1,-0.96,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 3(5),4-dibromo-5(3)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5645,CCc1n[nH]c(CC)c1C,"InChI=1S/C8H14N2/c1-4-7-6(3)8(5-2)10-9-7/h4-5H2,1-3H3,(H,9,10)",pKaH1,4.51,20,No details,E3bg,Approximate,E16,,,"pyrazole, 3,5-diethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5645,CCc1n[nH]c(CC)c1C,"InChI=1S/C8H14N2/c1-4-7-6(3)8(5-2)10-9-7/h4-5H2,1-3H3,(H,9,10)",pKaH1,4.51,,No details,E,Uncertain,J1,,,"pyrazole, 3,5-diethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5646,C1=NNCC1,"InChI=1S/C3H6N2/c1-2-4-5-3-1/h2,5H,1,3H2",pKaH1,4.62,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5647,CC1=NN(C)CC1,"InChI=1S/C5H10N2/c1-5-3-4-7(2)6-5/h3-4H2,1-2H3",pKaH1,4.85,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5648,CC1CC=NN1C,"InChI=1S/C5H10N2/c1-5-3-4-6-7(5)2/h4-5H,3H2,1-2H3",pKaH1,3.56,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5649,Cc1cc(=O)[nH]n1C,"InChI=1S/C5H8N2O/c1-4-3-5(8)6-7(4)2/h3H,1-2H3,(H,6,8)",pKaH1,2.6,,No details,,Uncertain,K10,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5649,Cc1cc(=O)[nH]n1C,"InChI=1S/C5H8N2O/c1-4-3-5(8)6-7(4)2/h3H,1-2H3,(H,6,8)",pKa1,8.91,,No details,,Uncertain,K10,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5650,Cc1cc(=O)n(C)[nH]1,"InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3,6H,1-2H3",pKaH1,2.35,,No details,,Uncertain,K10,,,"pyrazole, 2,5-dihydro-1,3-dimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5650,Cc1cc(=O)n(C)[nH]1,"InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3,6H,1-2H3",pKa1,7.94,,No details,,Uncertain,K10,,,"pyrazole, 2,5-dihydro-1,3-dimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5651,Cc1cc(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,1.38,25,,O6,Approximate,P21,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5651,Cc1cc(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,1.4,,No details,,Uncertain,K10,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5651,Cc1cc(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,2.85,,No details,,,G27,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5651,Cc1cc(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",pKb,11.3,,No details,E,,E25,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp5652,Cc1cc(=O)n(C)n1-c1ccccc1,"InChI=1S/C11H12N2O/c1-9-8-11(14)12(2)13(9)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,1.66,,No details,,Uncertain,K11,,,"pyrazole, 2,3-dihydro-2,5-dimethyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5652,Cc1cc(=O)n(C)n1-c1ccccc1,"InChI=1S/C11H12N2O/c1-9-8-11(14)12(2)13(9)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,2.49,,No details,,,G27,,,"pyrazole, 2,3-dihydro-2,5-dimethyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5653,Cc1[nH]n(-c2ccccc2)c(=O)c1C,"InChI=1S/C11H12N2O/c1-8-9(2)12-13(11(8)14)10-6-4-3-5-7-10/h3-7,12H,1-2H3",pKaH1,1.39,,No details,,Uncertain,K10,,,"pyrazole, 2,5-dihydro-3,4-dimethyl-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5653,Cc1[nH]n(-c2ccccc2)c(=O)c1C,"InChI=1S/C11H12N2O/c1-8-9(2)12-13(11(8)14)10-6-4-3-5-7-10/h3-7,12H,1-2H3",pKa1,7.38,,No details,,Uncertain,K10,,,"pyrazole, 2,5-dihydro-3,4-dimethyl-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5654,CC1=NN(C)C(c2ccccc2)C1,"InChI=1S/C11H14N2/c1-9-8-11(13(2)12-9)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3",pKaH1,3.5,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-1,3-dimethyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5655,CC1=CC([SeH])N(c2ccccc2)N1C,"InChI=1S/C11H14N2Se/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8,11,14H,1-2H3",pKaH1,2.64,,,,,G27,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-2-phenyl-3-seleno-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5656,CC1=CC([SeH])N(C)N1c1ccccc1,"InChI=1S/C11H14N2Se/c1-9-8-11(14)12(2)13(9)10-6-4-3-5-7-10/h3-8,11,14H,1-2H3",pKaH1,2.42,,,,,G27,,,"pyrazole, 2,3-dihydro-2,5-dimethyl-1-phenyl-3-seleno-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5657,Cc1cc(=S)n(-c2ccccc2)n1C,"InChI=1S/C11H12N2S/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,2.49,,,,,G27,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-2-phenyl-3-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5658,Cc1cc(=S)n(C)n1-c1ccccc1,"InChI=1S/C11H12N2S/c1-9-8-11(14)12(2)13(9)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,2.29,,,,,G27,,,"pyrazole, 2,3-dihydro-2,5-dimethyl-1-phenyl-3-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5659,Cc1cc(=N)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3/c1-9-8-11(12)14(13(9)2)10-6-4-3-5-7-10/h3-8,12H,1-2H3",pKaH1,10.4,,,,,G27,,,"pyrazole, 2,3-dihydro-3-imino-1,5-dimethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5660,Cc1cc(=N)n(C)n1-c1ccccc1,"InChI=1S/C11H13N3/c1-9-8-11(12)13(2)14(9)10-6-4-3-5-7-10/h3-8,12H,1-2H3",pKaH1,10.6,,,,,G27,,,"pyrazole, 2,3-dihydro-3-imino-2,5-dimethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5661,Cc1c(I)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3",pKaH1,-0.34,25,"Ho scale, aq. Hcl solutions",O6,Uncertain,P21,,,"pyrazole, 2,3-dihydro-4-iodo-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,Hcl -perrin_supp5661,Cc1c(I)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3",pKaH1,-0.36,25,HA scale,O6,Uncertain,P21,,,"pyrazole, 2,3-dihydro-4-iodo-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp5662,Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3",pKaH1,1.17,25,,O6,Approximate,P21,,,"pyrazole, 2,3-dihydro-4-isopropyl-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5663,CC1=NNCC1,"InChI=1S/C4H8N2/c1-4-2-3-5-6-4/h5H,2-3H2,1H3",pKaH1,5.55,20,delta pK/delta t=-0.0114 from t=5 to 50 dec. C,E3bg,Approximate,G20,,,"pyrazole, 4,5-dihydro-3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5663,CC1=NNCC1,"InChI=1S/C4H8N2/c1-4-2-3-5-6-4/h5H,2-3H2,1H3",pKaH1,5.6,20,delta pK/delta t=-0.0114 from t=5 to 50 dec. C,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5664,CC1C=NNC1,"InChI=1S/C4H8N2/c1-4-2-5-6-3-4/h2,4,6H,3H2,1H3",pKaH1,4.58,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-4-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5665,CC1CC=NN1,"InChI=1S/C4H8N2/c1-4-2-3-5-6-4/h3-4,6H,2H2,1H3",pKaH1,4.3,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-5-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5666,CC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1,"InChI=1S/C10H10N4O4/c1-7-4-5-12(11-7)9-3-2-8(13(15)16)6-10(9)14(17)18/h2-3,6H,4-5H2,1H3",pKaH1,-2.82,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"pyrazole, 4,5-dihydro-3-methyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp5667,CC1CC=NN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C10H10N4O4/c1-7-4-5-11-12(7)9-3-2-8(13(15)16)6-10(9)14(17)18/h2-3,5-7H,4H2,1H3",pKaH1,-3.96,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"pyrazole, 4,5-dihydro-5-methyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp5668,CC1=NN(c2ccc([N+](=O)[O-])cc2)CC1,"InChI=1S/C10H11N3O2/c1-8-6-7-12(11-8)9-2-4-10(5-3-9)13(14)15/h2-5H,6-7H2,1H3",pKaH1,-2.07,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"pyrazole, 4,5-dihydro-3-methyl-1-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5669,CC1C=NN(c2ccc([N+](=O)[O-])cc2)C1,"InChI=1S/C10H11N3O2/c1-8-6-11-12(7-8)9-2-4-10(5-3-9)13(14)15/h2-6,8H,7H2,1H3",pKaH1,-3.3,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"pyrazole, 4,5-dihydro-4-methyl-1-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5670,CC1CC=NN1c1ccc([N+](=O)[O-])cc1,"InChI=1S/C10H11N3O2/c1-8-6-7-11-12(8)9-2-4-10(5-3-9)13(14)15/h2-5,7-8H,6H2,1H3",pKaH1,-2.91,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"pyrazole, 4,5-dihydro-5-methyl-1-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5671,Cn1ccc(=O)n1-c1ccccc1,"InChI=1S/C10H10N2O/c1-11-8-7-10(13)12(11)9-5-3-2-4-6-9/h2-8H,1H3",pKaH1,2.42,,,,,G27,,,"pyrazole, 2,3-dihydro-1-methyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5672,Cn1c(=O)ccn1-c1ccccc1,"InChI=1S/C10H10N2O/c1-11-10(13)7-8-12(11)9-5-3-2-4-6-9/h2-8H,1H3",pKaH1,2.4,,,,,G27,,,"pyrazole, 2,3-dihydro-2-methyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5673,Cc1cc(=O)[nH]n1-c1ccccc1,"InChI=1S/C10H10N2O/c1-8-7-10(13)11-12(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,13)",pKaH1,1.79,,No details,,Uncertain,K11,,,"pyrazole, 2,3-dihydro-5-methyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5673,Cc1cc(=O)[nH]n1-c1ccccc1,"InChI=1S/C10H10N2O/c1-8-7-10(13)11-12(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,13)",pKa1,8.23,,No details,,Uncertain,K11,,,"pyrazole, 2,3-dihydro-5-methyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5674,Cc1cc(=O)n(-c2ccccc2)[nH]1,"InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3",pKaH1,1.42,,No details,,Uncertain,K10,,,"pyrazole, 2,5-dihydro-3-methyl-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5674,Cc1cc(=O)n(-c2ccccc2)[nH]1,"InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3",pKa1,7.17,,No details,,Uncertain,K10,,,"pyrazole, 2,5-dihydro-3-methyl-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5675,CC1=NNC2(CCCC2)C1,"InChI=1S/C8H14N2/c1-7-6-8(10-9-7)4-2-3-5-8/h10H,2-6H2,1H3",pKaH1,5.17,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-3-methyl-5,5-pentamethylene-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5676,CC1=NNCC1c1ccccc1,"InChI=1S/C10H12N2/c1-8-10(7-11-12-8)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3",pKaH1,4.62,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-3-methyl-4-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5677,CC1=NNC(c2ccccc2)C1,"InChI=1S/C10H12N2/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3",pKaH1,4.26,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-3-methyl-5-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5678,CC1CC(c2ccccc2)=NN1,"InChI=1S/C10H12N2/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3",pKaH1,4.17,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-5-methyl-3-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5679,CC1=NN(c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1,"InChI=1S/C10H9N5O6/c1-6-2-3-12(11-6)10-8(14(18)19)4-7(13(16)17)5-9(10)15(20)21/h4-5H,2-3H2,1H3",pKaH1,-3.93,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"pyrazole, 4,5-dihydro-3-methyl-1-(2,4,6-trinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp5680,C1=NNC2(C1)CCCC2,"InChI=1S/C7H12N2/c1-2-4-7(3-1)5-6-8-9-7/h6,9H,1-5H2",pKaH1,4.16,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-5,5-pentamethylene-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5681,CC1=NN(C)C(C)(C)C1,"InChI=1S/C7H14N2/c1-6-5-7(2,3)9(4)8-6/h5H2,1-4H3",pKaH1,4.68,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-1,3,5,5-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5682,C1=NNC2(C1)CCC2,"InChI=1S/C6H10N2/c1-2-6(3-1)4-5-7-8-6/h5,8H,1-4H2",pKaH1,4.2,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-5,5-tetramethylene-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5683,CC1=NN(C)C(=O)C1(C)C,"InChI=1S/C7H12N2O/c1-5-7(2,3)6(10)9(4)8-5/h1-4H3",pKaH1,-3.79,,No details,,Uncertain,K10,,,"pyrazole, 4,5-dihydro-1,3,4,4,tetramethyl-5-oxo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5684,CC1=NNC(C)(C)C1,"InChI=1S/C6H12N2/c1-5-4-6(2,3)8-7-5/h8H,4H2,1-3H3",pKaH1,5.19,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-3,5,5-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5685,Cc1cc(=O)n(C)n1C,"InChI=1S/C6H10N2O/c1-5-4-6(9)8(3)7(5)2/h4H,1-3H3",pKaH1,2.22,,No details,,Uncertain,K11,,,"pyrazole, 2,3-dihydro-1,2,5-trimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5686,Cc1cc(=O)n(C)n1C,"InChI=1S/C6H10N2O/c1-5-4-6(9)8(3)7(5)2/h4H,1-3H3",pKaH1,2.22,,No details,,Uncertain,K10,,,"pyrazole, 2,5-dihydro-1,2,3-trimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5687,Cc1c(C)n(C)n(-c2ccccc2)c1=O,"InChI=1S/C12H14N2O/c1-9-10(2)13(3)14(12(9)15)11-7-5-4-6-8-11/h4-8H,1-3H3",pKaH1,1.24,25,No details,O6,Approximate,P21,,,"pyrazole, 2,3-dihydro-1,4,5-trimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5687,Cc1c(C)n(C)n(-c2ccccc2)c1=O,"InChI=1S/C12H14N2O/c1-9-10(2)13(3)14(12(9)15)11-7-5-4-6-8-11/h4-8H,1-3H3",pKaH1,1.24,,No details,,Uncertain,K10,,,"pyrazole, 2,3-dihydro-1,4,5-trimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5688,CC1=NN(c2ccccc2)C(=O)C1(C)C,"InChI=1S/C12H14N2O/c1-9-12(2,3)11(15)14(13-9)10-7-5-4-6-8-10/h4-8H,1-3H3",pKaH1,-4.02,,No details,,Uncertain,K10,,,"pyrazole, 4,5-dihydro-3,4,4-trimethyl-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5689,Cc1ccn(C)n1,"InChI=1S/C5H8N2/c1-5-3-4-7(2)6-5/h3-4H,1-2H3",pKaH1,2.82,20,,E3bg,Approximate,E16,,,"pyrazole, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5690,Cc1cnn(C)c1,"InChI=1S/C5H8N2/c1-5-3-6-7(2)4-5/h3-4H,1-2H3",pKaH1,2.48,20,,E3bg,Approximate,E16,,,"pyrazole, 1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5691,Cc1ccnn1C,"InChI=1S/C5H8N2/c1-5-3-4-6-7(5)2/h3-4H,1-2H3",pKaH1,2.89,20,,E3bg,Approximate,E16,,,"pyrazole, 1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5692,Cc1c[nH]nc1C,"InChI=1S/C5H8N2/c1-4-3-6-7-5(4)2/h3H,1-2H3,(H,6,7)",pKaH1,3.91,20,,E3bg,Approximate,E16,,,"pyrazole, 3(5),4-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5693,Cc1cc(C)[nH]n1,"InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)",pKaH1,4.12,20,,E3bg,Approximate,E16,,,"pyrazole, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH1,5.036,15,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH1,4.987,20,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH1,4.944,25,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH1,4.892,30,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH1,4.851,35,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH1,4.81,40,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH1,4.768,45,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH1,4.723,50,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH1,4.87,25,"C=0.01M, I=0.02 (HCl, KCl)",O5,Uncertain,P21,,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH2,-2.22,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,P21,,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH2,-1.85,25,HA scale,O6,Uncertain,P21,,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKb,9.003,,HA scale,C,,A54,,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp5695,Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1C,"InChI=1S/C11H10N4O4/c1-7-6-13(12-8(7)2)10-4-3-9(14(16)17)5-11(10)15(18)19/h3-6H,1-2H3",pKaH1,-0.1,20,In aq. solutions,O6,Uncertain,E16,,,"pyrazole, 3,4-dimethyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5696,Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1,"InChI=1S/C11H10N4O4/c1-7-5-8(2)13(12-7)10-4-3-9(14(16)17)6-11(10)15(18)19/h3-6H,1-2H3",pKaH1,0.55,20,,O6,Approximate,E16,,,"pyrazole, 3,5-dimethyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5697,Cc1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C,"InChI=1S/C11H10N4O4/c1-7-6-12-13(8(7)2)10-4-3-9(14(16)17)5-11(10)15(18)19/h3-6H,1-2H3",pKaH1,0.2,20,,O6,Uncertain,E16,,,"pyrazole, 4,5-dimethyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5698,Cc1n[nH]c(C)c1[N+](=O)[O-],"InChI=1S/C5H7N3O2/c1-3-5(8(9)10)4(2)7-6-3/h1-2H3,(H,6,7)",pKaH1,-0.46,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5699,Cc1cn(-c2ccc([N+](=O)[O-])cc2)nc1C,"InChI=1S/C11H11N3O2/c1-8-7-13(12-9(8)2)10-3-5-11(6-4-10)14(15)16/h3-7H,1-2H3",pKaH1,0.51,20,,O6,Approximate,E16,,,"pyrazole, 3,4-dimethyl-1-(p-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5700,Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2)n1,"InChI=1S/C11H11N3O2/c1-8-7-9(2)13(12-8)10-3-5-11(6-4-10)14(15)16/h3-7H,1-2H3",pKaH1,1.5,20,,O6,Approximate,E16,,,"pyrazole, 3,5-dimethyl-1-(p-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5701,Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C,"InChI=1S/C11H11N3O2/c1-8-7-12-13(9(8)2)10-3-5-11(6-4-10)14(15)16/h3-7H,1-2H3",pKaH1,1.08,20,,O6,Approximate,E16,,,"pyrazole, 4,5-dimethyl-1-(p-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5702,Cc1n[nH]c(-c2ccccc2)c1C,"InChI=1S/C11H12N2/c1-8-9(2)12-13-11(8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,12,13)",pKaH1,3.47,20,,E3bg,Approximate,E16,,,"pyrazole, 3(5),4-dimethyl-5(3)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5703,Cc1nn(C)c(C)c1N(C)C,InChI=1S/C8H15N3/c1-6-8(10(3)4)7(2)11(5)9-6/h1-5H3,pKaH1,4.68,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 4-dimethylamino-1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5703,Cc1nn(C)c(C)c1N(C)C,InChI=1S/C8H15N3/c1-6-8(10(3)4)7(2)11(5)9-6/h1-5H3,pKaH2,2.3,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 4-dimethylamino-1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5704,O=[N+]([O-])c1ccc(-n2cccn2)c([N+](=O)[O-])c1,InChI=1S/C9H6N4O4/c14-12(15)7-2-3-8(9(6-7)13(16)17)11-5-1-4-10-11/h1-6H,pKaH1,-1.4,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp5705,CCOc1cc(C)n(C)n1,"InChI=1S/C7H12N2O/c1-4-10-7-5-6(2)9(3)8-7/h5H,4H2,1-3H3",pKaH1,2.05,,No details,,Uncertain,K11,,,"pyrazole, 3-ethoxy-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5706,CCOc1cc(C)nn1C,"InChI=1S/C7H12N2O/c1-4-10-7-5-6(2)8-9(7)3/h5H,4H2,1-3H3",pKaH1,3.51,,No details,,Uncertain,K10,,,"pyrazole, 5-ethoxy-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5707,CCOc1c(C)c(C)nn1-c1ccccc1,"InChI=1S/C13H16N2O/c1-4-16-13-10(2)11(3)14-15(13)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3",pKaH1,2.55,,No details,,Uncertain,K10,,,"pyrazole, 5-ethoxy-3,4-dimethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5708,CCOc1cc(C)nn1-c1ccccc1,"InChI=1S/C12H14N2O/c1-3-15-12-9-10(2)13-14(12)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3",pKaH1,2.34,,No details,,Uncertain,K10,,,"pyrazole, 5-ethoxy-3-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5709,CCn1cccn1,"InChI=1S/C5H8N2/c1-2-7-5-3-4-6-7/h3-5H,2H2,1H3",pKaH1,2,20,,"O6, E3bg",Approximate,E16,,,"pyrazole, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5710,CCc1cc[nH]n1,"InChI=1S/C5H8N2/c1-2-5-3-4-6-7-5/h3-4H,2H2,1H3,(H,6,7)",pKaH1,3.3,20,,E3bg,Approximate,E16,,,"pyrazole, 3(5)-ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5711,CCC1=NNCC1,"InChI=1S/C5H10N2/c1-2-5-3-4-6-7-5/h6H,2-4H2,1H3",pKaH1,5.47,20,,E3bg,Approximate,E17,,,"pyrazole, 3-ethyl-4,5-dihydro-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5712,CCC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1,"InChI=1S/C11H12N4O4/c1-2-8-5-6-13(12-8)10-4-3-9(14(16)17)7-11(10)15(18)19/h3-4,7H,2,5-6H2,1H3",pKaH1,-2.91,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"pyrazole, 3-ethyl-4,5-dihydro-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp5713,CCc1n[nH]c(C)c1C,"InChI=1S/C7H12N2/c1-4-7-5(2)6(3)8-9-7/h4H2,1-3H3,(H,8,9)",pKaH1,4.6,20,No details,E3bg,Approximate,E16,,,"pyrazole, 3(5)-ethyl-4,5(3)-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5713,CCc1n[nH]c(C)c1C,"InChI=1S/C7H12N2/c1-4-7-5(2)6(3)8-9-7/h4H2,1-3H3,(H,8,9)",pKaH1,4.6,,No details,E,Uncertain,J1,,,"pyrazole, 3(5)-ethyl-4,5(3)-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5714,CCn1nc(C)c(N(C)C)c1C,"InChI=1S/C9H17N3/c1-6-12-8(3)9(11(4)5)7(2)10-12/h6H2,1-5H3",pKaH1,4.63,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 1-ethyl-4-dimethylamino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5714,CCn1nc(C)c(N(C)C)c1C,"InChI=1S/C9H17N3/c1-6-12-8(3)9(11(4)5)7(2)10-12/h6H2,1-5H3",pKaH2,2.2,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 1-ethyl-4-dimethylamino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5715,CCc1ccn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1,"InChI=1S/C11H10N4O4/c1-2-8-5-6-13(12-8)10-4-3-9(14(16)17)7-11(10)15(18)19/h3-7H,2H2,1H3",pKaH1,-0.42,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 3-ethyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp5716,Oc1ccn(-c2ccccc2)n1,"InChI=1S/C9H8N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-7H,(H,10,12)",pKaH1,0.46,,,O,,C6a,,,"pyrazole, 3-hydroxy-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5716,Oc1ccn(-c2ccccc2)n1,"InChI=1S/C9H8N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-7H,(H,10,12)",pKa1,7.72,,,O,,C6a,,,"pyrazole, 3-hydroxy-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5717,Ic1cn[nH]c1,"InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)",pKaH1,0.82,20,,O6,Approximate,E16,,,"pyrazole, 4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5718,Cc1n[nH]c(C)c1I,"InChI=1S/C5H7IN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)",pKaH1,2.36,20,,"O6, E3bg",Approximate,E16,,,"pyrazole, 4-iodo-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5719,Cc1n[nH]cc1I,"InChI=1S/C4H5IN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)",pKaH1,1.59,20,,O6,Approximate,E16,,,"pyrazole, 4-iodo-3(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5720,COc1cc(C)n(-c2ccccc2)n1,"InChI=1S/C11H12N2O/c1-9-8-11(14-2)12-13(9)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,1.17,,No details,,Uncertain,K11,,,"pyrazole, 3-methoxy-5-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5721,Cn1cccn1,"InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3",pKaH1,2.09,20,,E3bg,Approximate,E16,,,"pyrazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5722,Cc1cc[nH]n1,"InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)",pKaH1,3.32,20,,E3bg,Approximate,E16,,,"pyrazole, 3(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5723,Cc1cn[nH]c1,"InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)",pKaH1,3.09,20,,E3bg,Approximate,E16,,,"pyrazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5724,Cc1n[nH]cc1[N+](=O)[O-],"InChI=1S/C4H5N3O2/c1-3-4(7(8)9)2-5-6-3/h2H,1H3,(H,5,6)",pKaH1,-1.25,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 3(5)-methyl-4-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5725,Cc1ccn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1,"InChI=1S/C10H8N4O4/c1-7-4-5-12(11-7)9-3-2-8(13(15)16)6-10(9)14(17)18/h2-6H,1H3",pKaH1,-0.28,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 3-methyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp5726,Cc1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,"InChI=1S/C10H8N4O4/c1-7-5-11-12(6-7)9-3-2-8(13(15)16)4-10(9)14(17)18/h2-6H,1H3",pKaH1,-0.9,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 4-methyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp5727,Cc1ccnn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C10H8N4O4/c1-7-4-5-11-12(7)9-3-2-8(13(15)16)6-10(9)14(17)18/h2-6H,1H3",pKaH1,-0.13,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 5-methyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp5728,Cc1ccn(-c2ccc([N+](=O)[O-])cc2)n1,"InChI=1S/C10H9N3O2/c1-8-6-7-12(11-8)9-2-4-10(5-3-9)13(14)15/h2-7H,1H3",pKaH1,0.14,20,,O6,Approximate,E16,,,"pyrazole, 3-methyl-1-(p-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5729,Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1,"InChI=1S/C10H9N3O2/c1-8-6-11-12(7-8)9-2-4-10(5-3-9)13(14)15/h2-7H,1H3",pKaH1,-0.16,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 4-methyl-1-(p-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp5730,Cc1ccnn1-c1ccc([N+](=O)[O-])cc1,"InChI=1S/C10H9N3O2/c1-8-6-7-11-12(8)9-2-4-10(5-3-9)13(14)15/h2-7H,1H3",pKaH1,0.62,20,,O6,Approximate,E16,,,"pyrazole, 5-methyl-1-(p-nitro)pheny-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5731,Cc1cc(-c2ccccc2)[nH]n1,"InChI=1S/C10H10N2/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)",pKaH1,2.92,20,,E3bg,Approximate,E16,,,"pyrazole, 3(5)-methyl-5(3)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5732,Cc1c[nH]nc1-c1ccccc1,"InChI=1S/C10H10N2/c1-8-7-11-12-10(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)",pKaH1,2.68,20,,E3bg,Approximate,E16,,,"pyrazole, 4-methyl-3(5)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5733,O=[N+]([O-])c1cn[nH]c1,"InChI=1S/C3H3N3O2/c7-6(8)3-1-4-5-2-3/h1-2H,(H,4,5)",pKaH1,-1.96,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5734,O=[N+]([O-])c1ccc(-n2cccn2)cc1,InChI=1S/C9H7N3O2/c13-12(14)9-4-2-8(3-5-9)11-7-1-6-10-11/h1-7H,pKaH1,-0.65,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 1-(p-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp5735,c1ccc(-n2cccn2)cc1,InChI=1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H,pKaH1,0.44,20,,O6,Approximate,E16,,,"pyrazole, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5736,c1ccc(-c2cc[nH]n2)cc1,"InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H,(H,10,11)",pKaH1,2.13,20,,E3bg,Uncertain,E16,,,"pyrazole, 3(5)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5737,CC1CN(C)NC1=O,"InChI=1S/C5H10N2O/c1-4-3-7(2)6-5(4)8/h4H,3H2,1-2H3,(H,6,8)",pKaH1,3.02,25,C=0.01M,E3bg,Uncertain,Z1a,,,"pyrazole, tetrahydro-1,4-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room, -perrin_supp5738,CC1CC(=O)NN1C,"InChI=1S/C5H10N2O/c1-4-3-5(8)6-7(4)2/h4H,3H2,1-2H3,(H,6,8)",pKaH1,2.92,25,C=0.01M,E3bg,Uncertain,Z1a,,,"pyrazole, tetrahydro-1,5-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room, -perrin_supp5739,CC1(C)CC(=O)NN1c1ccccc1,"InChI=1S/C11H14N2O/c1-11(2)8-10(14)12-13(11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,12,14)",pKaH1,0.39,25,"C=10-4M, aq. HCl solution, 1% CH3OH",O6,Uncertain,Z1a,,,"pyrazole, tetrahydro-5,5-dimethyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,1% CH3OH and HCl -perrin_supp5740,CC1CNNC1=O,"InChI=1S/C4H8N2O/c1-3-2-5-6-4(3)7/h3,5H,2H2,1H3,(H,6,7)",pKaH1,3.35,25,C=0.01M,E3bg,Uncertain,Z1a,,,"pyrazole, tetrahydro-4-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room, -perrin_supp5741,CC1CC(=O)NN1,"InChI=1S/C4H8N2O/c1-3-2-4(7)6-5-3/h3,5H,2H2,1H3,(H,6,7)",pKaH1,3.25,25,C=0.01M,E3bg,Uncertain,Z1a,,,"pyrazole, tetrahydro-5-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room, -perrin_supp5742,CN1NC(=O)CC1c1ccccc1,"InChI=1S/C10H12N2O/c1-12-9(7-10(13)11-12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,13)",pKaH1,1.94,25,C=0.01M,E3bg,Uncertain,Z1a,,,"pyrazole, tetrahydro-1-methyl-3-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room, -perrin_supp5742,CN1NC(=O)CC1c1ccccc1,"InChI=1S/C10H12N2O/c1-12-9(7-10(13)11-12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,13)",pKaH1,2.05,25,"C=10-4M, aq. HCl solutions, 1% CH3OH",O5,Uncertain,Z1a,,,"pyrazole, tetrahydro-1-methyl-3-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,1% CH3OH and HCl -perrin_supp5743,CC1CN(c2ccccc2)NC1=O,"InChI=1S/C10H12N2O/c1-8-7-12(11-10(8)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,13)",pKaH1,-0.5,25,"C=10-4M, aq. HCl solutions, 1% CH3OH",O6,Uncertain,Z1a,,,"pyrazole, tetrahydro-4-methyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,1% CH3OH and HCl -perrin_supp5744,CC1CNN(c2ccccc2)C1=O,"InChI=1S/C10H12N2O/c1-8-7-11-12(10(8)13)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3",pKaH1,1.51,25,"C=10-4M, aq. HCl solutions, 1% CH3OH",O6,Uncertain,Z1a,,,"pyrazole, tetrahydro-4-methyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,1% CH3OH and HCl -perrin_supp5745,CC1CC(=O)NN1c1ccccc1,"InChI=1S/C10H12N2O/c1-8-7-10(13)11-12(8)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,13)",pKaH1,-0.2,25,"C=10-4M, aq. HCl solutions, 1% CH3OH",O6,Uncertain,Z1a,,,"pyrazole, tetrahydro-5-methyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,1% CH3OH and HCl -perrin_supp5746,CC1CC(=O)N(c2ccccc2)N1,"InChI=1S/C10H12N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3",pKaH1,1.45,25,"C=10-4M, aq. HCl solutions, 1% CH3OH",O6,Uncertain,Z1a,,,"pyrazole, tetrahydro-5-methyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,1% CH3OH and HCl -perrin_supp5747,O=C1CCNN1,"InChI=1S/C3H6N2O/c6-3-1-2-4-5-3/h4H,1-2H2,(H,5,6)",pKaH1,3.36,25,C=0.01M,E3bg,Uncertain,Z1a,,,"pyrazole, tetrahydro-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room, -perrin_supp5748,O=C1CC(c2ccccc2)N(c2ccccc2)N1,"InChI=1S/C15H14N2O/c18-15-11-14(12-7-3-1-4-8-12)17(16-15)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,16,18)",pKaH1,-0.88,25,"C=10-4M, aq. HCl solutions, 1% CH3OH",O6,Uncertain,Z1a,,,"pyrazole, tetrahydro-3-oxo-1,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,1% CH3OH and HCl -perrin_supp5749,O=C1CCN(c2ccccc2)N1,"InChI=1S/C9H10N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)",pKaH1,-0.4,25,"C=10-4M, aq. HCl solutions, 1% CH3OH",O6,Uncertain,Z1a,,,"pyrazole, tetrahydro-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,1% CH3OH and HCl -perrin_supp5749,O=C1CCN(c2ccccc2)N1,"InChI=1S/C9H10N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)",pKaH1,-0.3,,"C=10-4M, aq. HCl solutions, 1% CH3OH",O,,C6a,,,"pyrazole, tetrahydro-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% CH3OH and HCl -perrin_supp5749,O=C1CCN(c2ccccc2)N1,"InChI=1S/C9H10N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)",pKa1,9.48,,"C=10-4M, aq. HCl solutions, 1% CH3OH",O,,C6a,,,"pyrazole, tetrahydro-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,1% CH3OH and HCl -perrin_supp5750,O=C1CC(c2ccccc2)NN1,"InChI=1S/C9H10N2O/c12-9-6-8(10-11-9)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)",pKaH1,2.28,25,C=0.01M,E3bg,Uncertain,Z1a,,,"pyrazole, tetrahydro-3-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room, -perrin_supp5750,O=C1CC(c2ccccc2)NN1,"InChI=1S/C9H10N2O/c12-9-6-8(10-11-9)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)",pKaH1,2.25,25,"C=10-4M, aq. HCl solutions, 1% CH3OH",O5,Uncertain,Z1a,,,"pyrazole, tetrahydro-3-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,1% CH3OH and HCl -perrin_supp5751,Cc1nn(C)c(C)c1C,InChI=1S/C7H12N2/c1-5-6(2)8-9(4)7(5)3/h1-4H3,pKaH1,4.27,20,,E3bg,Approximate,E16,,,"pyrazole, 1,3,4,5-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5752,Cc1cc(C)n(C)n1,"InChI=1S/C6H10N2/c1-5-4-6(2)8(3)7-5/h4H,1-3H3",pKaH1,3.8,20,,E3bg,Approximate,E16,,,"pyrazole, 1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5753,Cc1n[nH]c(C)c1C,"InChI=1S/C6H10N2/c1-4-5(2)7-8-6(4)3/h1-3H3,(H,7,8)",pKaH1,4.63,20,,E3bg,Approximate,E16,,,"pyrazole, 3,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5754,Cc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1C,"InChI=1S/C12H12N4O4/c1-7-8(2)13-14(9(7)3)11-5-4-10(15(17)18)6-12(11)16(19)20/h4-6H,1-3H3",pKaH1,0.7,20,,O6,Uncertain,E16,,,"pyrazole, 3,4,5-trimethyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5755,Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C,"InChI=1S/C12H13N3O2/c1-8-9(2)13-14(10(8)3)11-4-6-12(7-5-11)15(16)17/h4-7H,1-3H3",pKaH1,1.87,20,,O6,Approximate,E16,,,"pyrazole, 3,4,5-trimethyl-1-(p-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5756,O=[N+]([O-])c1cc([N+](=O)[O-])c(-n2cccn2)c([N+](=O)[O-])c1,InChI=1S/C9H5N5O6/c15-12(16)6-4-7(13(17)18)9(8(5-6)14(19)20)11-3-1-2-10-11/h1-5H,pKaH1,-2,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 1-(2,4,6-trinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp5757,Cc1c(C(O)(c2ccc(N)cc2)c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C26H28N4O2/c1-18-24(25(31)30(29(18)4)23-8-6-5-7-9-23)26(32,19-10-14-21(27)15-11-19)20-12-16-22(17-13-20)28(2)3/h5-17,32H,27H2,1-4H3",pKb+,9.72,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4-amino-4'-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, -perrin_supp5758,Cc1c(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C28H32N4O2/c1-20-26(27(33)32(31(20)6)25-10-8-7-9-11-25)28(34,21-12-16-23(17-13-21)29(2)3)22-14-18-24(19-15-22)30(4)5/h7-19,34H,1-6H3",pKb+,10.35,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, -perrin_supp5759,Cc1c(C(O)(c2ccc(N(C)C)cc2)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C26H26BrN3O2/c1-18-24(25(31)30(29(18)4)23-11-6-5-7-12-23)26(32,20-9-8-10-21(27)17-20)19-13-15-22(16-14-19)28(2)3/h5-17,32H,1-4H3",pKb+,6.86,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 3-bromo-4'-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, -perrin_supp5760,Cc1c(C(O)(c2ccc(Br)cc2)c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C26H26BrN3O2/c1-18-24(25(31)30(29(18)4)23-8-6-5-7-9-23)26(32,19-10-14-21(27)15-11-19)20-12-16-22(17-13-20)28(2)3/h5-17,32H,1-4H3",pKb+,7.3,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4-bromo-4'-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, -perrin_supp5761,Cc1c(C(O)(c2ccc(N(C)C)cc2)c2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C26H26ClN3O2/c1-18-24(25(31)30(29(18)4)23-11-6-5-7-12-23)26(32,20-9-8-10-21(27)17-20)19-13-15-22(16-14-19)28(2)3/h5-17,32H,1-4H3",pKb+,7.06,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 3-chloro-4'-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, -perrin_supp5762,Cc1c(C(O)(c2ccc(Cl)cc2)c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C26H26ClN3O2/c1-18-24(25(31)30(29(18)4)23-8-6-5-7-9-23)26(32,19-10-14-21(27)15-11-19)20-12-16-22(17-13-20)28(2)3/h5-17,32H,1-4H3",pKb+,7.27,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4-chloro-4'-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, -perrin_supp5763,Cc1c(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C26H27N3O2/c1-19-24(25(30)29(28(19)4)23-13-9-6-10-14-23)26(31,20-11-7-5-8-12-20)21-15-17-22(18-16-21)27(2)3/h5-18,31H,1-4H3",pKb+,7.65,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, -perrin_supp5764,COc1cccc(C(O)(c2ccc(N(C)C)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c1,"InChI=1S/C27H29N3O3/c1-19-25(26(31)30(29(19)4)23-11-7-6-8-12-23)27(32,21-10-9-13-24(18-21)33-5)20-14-16-22(17-15-20)28(2)3/h6-18,32H,1-5H3",pKb+,7.38,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4-dimethylamino-3'-methoxy-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, -perrin_supp5765,COc1ccc(C(O)(c2ccc(N(C)C)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,"InChI=1S/C27H29N3O3/c1-19-25(26(31)30(29(19)4)23-9-7-6-8-10-23)27(32,21-13-17-24(33-5)18-14-21)20-11-15-22(16-12-20)28(2)3/h6-18,32H,1-5H3",pKb+,8.56,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4-dimethylamino-4'-methoxy-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, -perrin_supp5766,Cc1cccc(C(O)(c2ccc(N(C)C)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c1,"InChI=1S/C27H29N3O2/c1-19-10-9-11-22(18-19)27(32,21-14-16-23(17-15-21)28(3)4)25-20(2)29(5)30(26(25)31)24-12-7-6-8-13-24/h6-18,32H,1-5H3",pKb+,7.78,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4-dimethylamino-3'-methyl-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, -perrin_supp5767,Cc1ccc(C(O)(c2ccc(N(C)C)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,"InChI=1S/C27H29N3O2/c1-19-11-13-21(14-12-19)27(32,22-15-17-23(18-16-22)28(3)4)25-20(2)29(5)30(26(25)31)24-9-7-6-8-10-24/h6-18,32H,1-5H3",pKb+,7.87,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4-dimethylamino-4'-methyl-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, -perrin_supp5768,Cc1c(C(O)(c2ccc(N(C)C)cc2)c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C26H26N4O4/c1-18-24(25(31)29(28(18)4)22-10-6-5-7-11-22)26(32,19-13-15-21(16-14-19)27(2)3)20-9-8-12-23(17-20)30(33)34/h5-17,32H,1-4H3",pKb+,6.34,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4-dimethylamino-3'-nitro-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, -perrin_supp5769,Cc1c(C(O)(c2ccc(N(C)C)cc2)c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C26H26N4O4/c1-18-24(25(31)29(28(18)4)22-8-6-5-7-9-22)26(32,19-10-14-21(15-11-19)27(2)3)20-12-16-23(17-13-20)30(33)34/h5-17,32H,1-4H3",pKb+,6.11,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4-dimethylamino-4'-nitro-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, -perrin_supp5770,c1ccnnc1,InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H,pKaH2,-7.1,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,I9,,,Pyridazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20+1,H2SO4 -perrin_supp5771,Nc1ccc(Cl)nn1,"InChI=1S/C4H4ClN3/c5-3-1-2-4(6)8-7-3/h1-2H,(H2,6,8)",pKaH1,3.85,20,,O5,Uncertain,F19,,,"pyridazine, 3-amino-6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5772,Nc1ccc(S)nn1,"InChI=1S/C4H5N3S/c5-3-1-2-4(8)7-6-3/h1-2H,(H2,5,6)(H,7,8)",pKaH1,-0.14,20,,O6,Uncertain,F19,,,"pyridazine, 3-amino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5772,Nc1ccc(S)nn1,"InChI=1S/C4H5N3S/c5-3-1-2-4(8)7-6-3/h1-2H,(H2,5,6)(H,7,8)",pKa1,9.05,20,,E3bg,Uncertain,F19,,,"pyridazine, 3-amino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5773,CSc1ccc(N)nn1,"InChI=1S/C5H7N3S/c1-9-5-3-2-4(6)7-8-5/h2-3H,1H3,(H2,6,7)",pKaH1,5.61,20,,O5,Uncertain,F19,,,"pyridazine, 3-amino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5774,CNc1ccc(Cl)nn1,"InChI=1S/C5H6ClN3/c1-7-5-3-2-4(6)8-9-5/h2-3H,1H3,(H,7,9)",pKaH1,4.01,20,,O5,Uncertain,F19,,,"pyridazine, 3-chloro-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5775,Clc1ccc(N2CCCCC2)nn1,"InChI=1S/C9H12ClN3/c10-8-4-5-9(12-11-8)13-6-2-1-3-7-13/h4-5H,1-3,6-7H2",pKaH1,3.51,20,,O5,Uncertain,F19,,,"pyridazine, 3-chloro-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5776,Cn1nc(O)ccc1=O,"InChI=1S/C5H6N2O2/c1-7-5(9)3-2-4(8)6-7/h2-3H,1H3,(H,6,8)",pKaH1,-1.32,20,,O6,Uncertain,F19,,,"pyridazine, 1,6-dihydro-3-hydroxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5776,Cn1nc(O)ccc1=O,"InChI=1S/C5H6N2O2/c1-7-5(9)3-2-4(8)6-7/h2-3H,1H3,(H,6,8)",pKa1,5.46,20,,E3bg,Uncertain,F19,,,"pyridazine, 1,6-dihydro-3-hydroxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5777,Oc1ccc(=S)[nH]n1,"InChI=1S/C4H4N2OS/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKaH1,-1.7,,Ho scale; aq. H2SO4 solutions; other value at 3.6,O6,Uncertain,S51,,,"pyridazine, 1,6-dihydro-3-hydroxy-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5777,Oc1ccc(=S)[nH]n1,"InChI=1S/C4H4N2OS/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKaH2,-7,,Ho scale; aq. H2SO4 solutions; other value at 3.6,O6,Uncertain,S51,,,"pyridazine, 1,6-dihydro-3-hydroxy-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5778,S=c1ccc(S)n[nH]1,"InChI=1S/C4H4N2S2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKaH1,-0.5,,"Ho scale; aq. H2SO4 solutions; other values at 2.1, 10.4",O6,Uncertain,S51,,,"pyridazine, 1,6-dihydro-3-mercapto-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5778,S=c1ccc(S)n[nH]1,"InChI=1S/C4H4N2S2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKaH2,-3,,"Ho scale; aq. H2SO4 solutions; other values at 2.1, 10.4",O6,Uncertain,S51,,,"pyridazine, 1,6-dihydro-3-mercapto-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5779,COc1ccc(=S)[nH]n1,"InChI=1S/C5H6N2OS/c1-8-4-2-3-5(9)7-6-4/h2-3H,1H3,(H,7,9)",pKaH1,-2.3,,Ho scale; aq. H2SO4 solutions; other value at 8.5,O6,Uncertain,S51,,,"pyridazine, 1,6-dihydro-3-methoxy-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5780,CSc1ccc(SC)nn1,"InChI=1S/C6H8N2S2/c1-9-5-3-4-6(10-2)8-7-5/h3-4H,1-2H3",pKaH1,-6,,Ho scale; aq. H2SO4 solutions,O6,Uncertain,S51,,,"pyridazine, 3,6-dimethylmercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5781,Oc1ccc(S)nn1,"InChI=1S/C4H4N2OS/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKaH1,-1.39,20,,"O5, O6",Uncertain,F19,,,"pyridazine, 3-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5781,Oc1ccc(S)nn1,"InChI=1S/C4H4N2OS/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKa1,3.32,20,,"O5, O6",Uncertain,F19,,,"pyridazine, 3-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5782,CN1C=CC=C(O)N1,"InChI=1S/C5H8N2O/c1-7-4-2-3-5(8)6-7/h2-4,6,8H,1H3",pKaH1,2.31,20,C=2x10-5M. I=0.01,O5,Approximate,B28,,,"pyridazine, 3-hydroxy-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5783,CN1C=CC=C(S)N1,"InChI=1S/C5H8N2S/c1-7-4-2-3-5(8)6-7/h2-4,6,8H,1H3",pKaH1,0.02,20,C=3x10-5M. in aq. HCl solutions. Ho scale,O6,Approximate,B28,,,"pyridazine, 3-mercapto-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,HCl -perrin_supp5784,CN1C=C(S)C=CN1,"InChI=1S/C5H8N2S/c1-7-4-5(8)2-3-6-7/h2-4,6,8H,1H3",pKaH1,-0.34,20,"C=4x10-5M, Ho scale",O6,Uncertain,B28,,,"pyridazine, 4-mercapto-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5785,CNc1ccc(S)nn1,"InChI=1S/C5H7N3S/c1-6-4-2-3-5(9)8-7-4/h2-3H,1H3,(H,6,7)(H,8,9)",pKaH1,-0.04,20,,O6,Uncertain,F19,,,"pyridazine, 3-mercapto-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5785,CNc1ccc(S)nn1,"InChI=1S/C5H7N3S/c1-6-4-2-3-5(9)8-7-4/h2-3H,1H3,(H,6,7)(H,8,9)",pKa1,9.46,20,,E3bg,Uncertain,F19,,,"pyridazine, 3-mercapto-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5786,Sc1ccc(N2CCCCC2)nn1,"InChI=1S/C9H13N3S/c13-9-5-4-8(10-11-9)12-6-2-1-3-7-12/h4-5H,1-3,6-7H2,(H,11,13)",pKaH1,-0.06,20,,O6,Uncertain,F19,,,"pyridazine, 3-mercapto-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5786,Sc1ccc(N2CCCCC2)nn1,"InChI=1S/C9H13N3S/c13-9-5-4-8(10-11-9)12-6-2-1-3-7-12/h4-5H,1-3,6-7H2,(H,11,13)",pKa1,9.31,20,,O5,Uncertain,F19,,,"pyridazine, 3-mercapto-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5787,COc1ccc(S)nn1,"InChI=1S/C5H6N2OS/c1-8-4-2-3-5(9)7-6-4/h2-3H,1H3,(H,7,9)",pKaH1,-2.36,20,,O6,Uncertain,F19,,,"pyridazine, 3-methoxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5787,COc1ccc(S)nn1,"InChI=1S/C5H6N2OS/c1-8-4-2-3-5(9)7-6-4/h2-3H,1H3,(H,7,9)",pKa1,6.95,20,,E3bg,Uncertain,F19,,,"pyridazine, 3-methoxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5788,COc1ccc(SC)nn1,"InChI=1S/C6H8N2OS/c1-9-5-3-4-6(10-2)8-7-5/h3-4H,1-2H3",pKaH1,1.84,20,,O6,Uncertain,F19,,,"pyridazine, 3-methoxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5789,CNc1ccc(SC)nn1,"InChI=1S/C6H9N3S/c1-7-5-3-4-6(10-2)9-8-5/h3-4H,1-2H3,(H,7,8)",pKaH1,5.94,20,,O5,Uncertain,F19,,,"pyridazine, 3-methylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5790,CS(=O)c1cccnn1,"InChI=1S/C5H6N2OS/c1-9(8)5-3-2-4-6-7-5/h2-4H,1H3",pKaH1,-0.62,20,"C=10-4M, Ho scale",O6,Uncertain,B23,,,"pyridazine, 3-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5791,CS(=O)c1ccnnc1,"InChI=1S/C5H6N2OS/c1-9(8)5-2-3-6-7-4-5/h2-4H,1H3",pKaH1,0.22,20,"C=10-4M, in aq. HCl solutions, H scale",O6,Approximate,B23,,,"pyridazine, 4-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5792,CS(=O)(=O)c1cccnn1,"InChI=1S/C5H6N2O2S/c1-10(8,9)5-3-2-4-6-7-5/h2-4H,1H3",pKaH1,-1.01,20,"C=6x10-4M, Ho scale",O6,Uncertain,B21,,,"pyridazine, 3-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5793,CS(=O)(=O)c1ccnnc1,"InChI=1S/C5H6N2O2S/c1-10(8,9)5-2-3-6-7-4-5/h2-4H,1H3",pKaH1,-1.06,20,"C=5x10-5M, Ho scale",O6,Uncertain,B21,,,"pyridazine, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5794,CSc1ccc(N2CCCCC2)nn1,"InChI=1S/C10H15N3S/c1-14-10-6-5-9(11-12-10)13-7-3-2-4-8-13/h5-6H,2-4,7-8H2,1H3",pKaH1,5.13,20,,O5,Uncertain,F19,,,"pyridazine, 3-methylthio-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5795,C[n+]1cccc(O)n1.[OH-],"InChI=1S/C5H6N2O.H2O/c1-7-4-2-3-5(8)6-7;/h2-4H,1H3;1H2",pKaH1,2.31,20,"C=1.6x10-5M as chloroplatinate, in aq. HCl solutions","O5, O6",Uncertain,B20,,,Anhydro-(3-hydroxy-1-methylpyridazinium)hydroxide-,['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp5796,C[n+]1cccc(S)n1.[OH-],"InChI=1S/C5H6N2S.H2O/c1-7-4-2-3-5(8)6-7;/h2-4H,1H3;1H2",pKaH1,0.02,20,"C=3x10-5M, in aq. HCl solutions",O6,Uncertain,B20,,,Anhydro-(3-mercapto-1-methylpyridazinium)hydroxide-,['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp5797,C[n+]1cc(S)ccn1.[OH-],"InChI=1S/C5H6N2S.H2O/c1-7-4-5(8)2-3-6-7;/h2-4H,1H3;1H2",pKaH1,-0.34,20,"C=4x10-5M, in aq. HCl solutions",O6,Uncertain,B20,,,Anhydro-(5-mercapto-1-methylpyridazinium)hydroxide-,['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp5798,c1cncnc1,InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H,pKaH2,-6.92,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,Pyrimidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5798,c1cncnc1,InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H,pKaH2,-7.7,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,I9,,,Pyrimidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20+1,H2SO4 -perrin_supp5799,CC(=O)Nc1ccncn1,"InChI=1S/C6H7N3O/c1-5(10)9-6-2-3-7-4-8-6/h2-4H,1H3,(H,7,8,9,10)",pKaH1,2.71,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 4-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5800,CC(=O)Nc1cnc(S)nc1N,"InChI=1S/C6H8N4OS/c1-3(11)9-4-2-8-6(12)10-5(4)7/h2H,1H3,(H,9,11)(H3,7,8,10,12)",pKaH1,2.31,20,"C=2x10-5M, in HCl solutions and chloroacetic acid buffers (I=0.01)","O5, O6",Approximate,J11,,,"pyrimidine, 5-acetamido-4-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5800,CC(=O)Nc1cnc(S)nc1N,"InChI=1S/C6H8N4OS/c1-3(11)9-4-2-8-6(12)10-5(4)7/h2H,1H3,(H,9,11)(H3,7,8,10,12)",pKa1,9.27,20,"C=10-5M, I=0.01",O5,Approximate,J11,,,"pyrimidine, 5-acetamido-4-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5801,CC(=O)Nc1c(N)nc(N)nc1O,"InChI=1S/C6H9N5O2/c1-2(12)9-3-4(7)10-6(8)11-5(3)13/h1H3,(H,9,12)(H5,7,8,10,11,13)",pKaH1,3.07,20,,O5,Uncertain,P35,,,"pyrimidine, 5-acetamido-2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5801,CC(=O)Nc1c(N)nc(N)nc1O,"InChI=1S/C6H9N5O2/c1-2(12)9-3-4(7)10-6(8)11-5(3)13/h1H3,(H,9,12)(H5,7,8,10,11,13)",pKa1,9.87,20,,O5,Approximate,P35,,,"pyrimidine, 5-acetamido-2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), -perrin_supp5802,CCOC(=O)c1cnc(C)nc1NC(C)=O,"InChI=1S/C10H13N3O3/c1-4-16-10(15)8-5-11-6(2)12-9(8)13-7(3)14/h5H,4H2,1-3H3,(H,11,12,13,14)",pKaH1,1.43,25,No details,O,Uncertain,M18,,,"pyrimidine, 4-acetamido-5-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5803,CC(=O)NC1=NCCCN1,"InChI=1S/C6H11N3O/c1-5(10)9-6-7-3-2-4-8-6/h2-4H2,1H3,(H2,7,8,9,10)",pKaH1,8.34,20,,E3bg,Approximate,E22,,,"pyrimidine, 2-acetamido-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5804,C=C=Cc1c(C)nc(NC)nc1C,"InChI=1S/C10H13N3/c1-5-6-9-7(2)12-10(11-4)13-8(9)3/h6H,1H2,2-4H3,(H,11,12,13)",pKaH1,4.85,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 5-allenyl-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5805,C=CCNc1ncccn1,"InChI=1S/C7H9N3/c1-2-4-8-7-9-5-3-6-10-7/h2-3,5-6H,1,4H2,(H,8,9,10)",pKaH1,3.52,20,I=0.01,O5,Approximate,B80,,,"pyrimidine, 2-allylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5806,C=CCNc1nc(C)cc(C)n1,"InChI=1S/C9H13N3/c1-4-5-10-9-11-7(2)6-8(3)12-9/h4,6H,1,5H2,2-3H3,(H,10,11,12)",pKaH1,4.97,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-allylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5807,C=CCc1c(C)nc(N)nc1C,"InChI=1S/C9H13N3/c1-4-5-8-6(2)11-9(10)12-7(8)3/h4H,1,5H2,2-3H3,(H2,10,11,12)",pKaH1,5.1,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 5-allyl-2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5808,C=CCc1c(C)nc(Cl)nc1C,"InChI=1S/C9H11ClN2/c1-4-5-8-6(2)11-9(10)12-7(8)3/h4H,1,5H2,2-3H3",pKaH1,-0.46,20,aq. HCl solutions,O6,Uncertain,B76,,,"pyrimidine, 5-allyl-2-chloro-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5809,C=CCC1(C(C)CCC)C(=O)N=C(S)N=C1O,"InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)",pKaH1,-5.92,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 5-allyl-5,6-dihydro-4-hydroxy-2-mercapto-5-(1-methylbutyl)-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5809,C=CCC1(C(C)CCC)C(=O)N=C(S)N=C1O,"InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)",pKa1,7.3,21,In 4% ethanol,O5,Uncertain,S50,,,"pyrimidine, 5-allyl-5,6-dihydro-4-hydroxy-2-mercapto-5-(1-methylbutyl)-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,4% ethanol -perrin_supp5810,C=CCn1cccnc1=N,"InChI=1S/C7H9N3/c1-2-5-10-6-3-4-9-7(10)8/h2-4,6,8H,1,5H2",pKaH1,10.48,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 1-allyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5811,C=CCn1c(C)cc(C)nc1=N,"InChI=1S/C9H13N3/c1-4-5-12-8(3)6-7(2)11-9(12)10/h4,6,10H,1,5H2,2-3H3",pKaH1,11.11,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 1-allyl-1,2-dihydro-2-imino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5812,C=CCc1c(C)nc(=N)n(C)c1C,"InChI=1S/C10H15N3/c1-5-6-9-7(2)12-10(11)13(4)8(9)3/h5,11H,1,6H2,2-4H3",pKaH1,11.94,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 5-allyl-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5813,C=CCn1cccnc1=NCCC,"InChI=1S/C10H15N3/c1-3-6-11-10-12-7-5-9-13(10)8-4-2/h4-5,7,9H,2-3,6,8H2,1H3",pKaH1,12.25,20,I=0.01,O7,Approximate,B79,,,"pyrimidine, 1-allyl-1,2-dihydro-2-propylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5814,C=CCc1c(C)nc(NC)nc1C,"InChI=1S/C10H15N3/c1-5-6-9-7(2)12-10(11-4)13-8(9)3/h5H,1,6H2,2-4H3,(H,11,12,13)",pKaH1,5.31,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 5-allyl-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5815,C=CCc1c(C)nc(O)nc1C,"InChI=1S/C9H12N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h4H,1,5H2,2-3H3,(H,10,11,12)",pKaH1,3.91,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 5-allyl-2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5815,C=CCc1c(C)nc(O)nc1C,"InChI=1S/C9H12N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h4H,1,5H2,2-3H3,(H,10,11,12)",pKa1,10.74,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 5-allyl-2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5816,C=CCN=c1ncccn1CCC,"InChI=1S/C10H15N3/c1-3-6-11-10-12-7-5-9-13(10)8-4-2/h3,5,7,9H,1,4,6,8H2,2H3",pKaH1,11.42,20,I=0.01,O5,Approximate,B79,,,"pyrimidine, 2-allylimino-1,2-dihydro-1-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5817,Nc1ncccn1,"InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)",pKaH1,3.66,20,I=0.01,O5,Approximate,B80,,,"pyrimidine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5817,Nc1ncccn1,"InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)",pKaH1,3.67,not_stated,I=0.01,O,Uncertain,B38,,,"pyrimidine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5817,Nc1ncccn1,"InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)",pKaH2,-4.1,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B38,,,"pyrimidine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp5817,Nc1ncccn1,"InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)",pKaH1,3.54,20,I=0.01,O5,Approximate,B93,,,"pyrimidine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5819,Nc1ccc(-c2cnc(N)nc2)cc1,"InChI=1S/C10H10N4/c11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8/h1-6H,11H2,(H2,12,13,14)",pKaH1,4.21,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-aminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5819,Nc1ccc(-c2cnc(N)nc2)cc1,"InChI=1S/C10H10N4/c11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8/h1-6H,11H2,(H2,12,13,14)",pKaH2,2.63,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-aminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5820,Cc1nc(N)nc(C)c1-c1ccc(N)cc1,"InChI=1S/C12H14N4/c1-7-11(8(2)16-12(14)15-7)9-3-5-10(13)6-4-9/h3-6H,13H2,1-2H3,(H2,14,15,16)",pKaH1,5.12,20,"C=10-4M, I=0.01, corrected for pK overlap",O5,Approximate,B76a,,,"pyrimidine, 2-amino-5-(4-aminophenyl)-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5820,Cc1nc(N)nc(C)c1-c1ccc(N)cc1,"InChI=1S/C12H14N4/c1-7-11(8(2)16-12(14)15-7)9-3-5-10(13)6-4-9/h3-6H,13H2,1-2H3,(H2,14,15,16)",pKaH2,3.71,20,"C=10-4M, I=0.01, corrected for pK overlap",O5,Approximate,B76a,,,"pyrimidine, 2-amino-5-(4-aminophenyl)-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5823,Nc1ncnc(O)c1NCc1ccccc1,"InChI=1S/C11H12N4O/c12-10-9(11(16)15-7-14-10)13-6-8-4-2-1-3-5-8/h1-5,7,13H,6H2,(H3,12,14,15,16)",pKaH1,3.74,20,,,,S58,,,"pyrimidine, 4-amino-5-benzylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20+2, -perrin_supp5823,Nc1ncnc(O)c1NCc1ccccc1,"InChI=1S/C11H12N4O/c12-10-9(11(16)15-7-14-10)13-6-8-4-2-1-3-5-8/h1-5,7,13H,6H2,(H3,12,14,15,16)",pKa1,9.99,20,,,,S58,,,"pyrimidine, 4-amino-5-benzylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20+2, -perrin_supp5824,Nc1[nH]c(=O)[nH]c(=O)c1NCc1ccccc1,"InChI=1S/C11H12N4O2/c12-9-8(10(16)15-11(17)14-9)13-6-7-4-2-1-3-5-7/h1-5,13H,6H2,(H4,12,14,15,16,17)",pKaH1,-4.1,20,"In aq. H2SO4 solutions, other pK values, at 4.26, 8.45",O6,Uncertain,B20,,,"pyrimidine, 6-amino-5-benzylamino-1,2,3,4-tetrahydro-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5825,CN(C)c1cc(N(C)C)nc(N)n1,"InChI=1S/C8H15N5/c1-12(2)6-5-7(13(3)4)11-8(9)10-6/h5H,1-4H3,(H2,9,10,11)",pKaH1,7.18,20,pKs corrected by statistical factors,O5,Approximate,R26,,,"pyrimidine, 2-amino-4,6-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5825,CN(C)c1cc(N(C)C)nc(N)n1,"InChI=1S/C8H15N5/c1-12(2)6-5-7(13(3)4)11-8(9)10-6/h5H,1-4H3,(H2,9,10,11)",pKaH2,0.8,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2-amino-4,6-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5826,Nc1ncncc1Br,"InChI=1S/C4H4BrN3/c5-3-1-7-2-8-4(3)6/h1-2H,(H2,6,7,8)",pKaH1,3.97,20,"C=8x10-5M, I=0.01",O5,Approximate,K4,,,"pyrimidine, 4-amino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5826,Nc1ncncc1Br,"InChI=1S/C4H4BrN3/c5-3-1-7-2-8-4(3)6/h1-2H,(H2,6,7,8)",pKaH1,3.15,,"C=8x10-5M, I=0.01",,,S9,,,"pyrimidine, 4-amino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5827,CC(C)(C)c1nc(N)ncc1Br,"InChI=1S/C8H12BrN3/c1-8(2,3)6-5(9)4-11-7(10)12-6/h4H,1-3H3,(H2,10,11,12)",pKaH1,2.88,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 2-amino-5-bromo-4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5828,Cc1nc(N)nc(C)c1Br,"InChI=1S/C6H8BrN3/c1-3-5(7)4(2)10-6(8)9-3/h1-2H3,(H2,8,9,10)",pKaH1,3.3,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 2-amino-5-bromo-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5829,CN(C)c1nc(N)ncc1Br,"InChI=1S/C6H9BrN4/c1-11(2)5-4(7)3-9-6(8)10-5/h3H,1-2H3,(H2,8,9,10)",pKaH1,5.96,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 2-amino-5-bromo-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5830,CN(C)c1ncc(Br)c(N)n1,"InChI=1S/C6H9BrN4/c1-11(2)6-9-3-4(7)5(8)10-6/h3H,1-2H3,(H2,8,9,10)",pKaH1,6.15,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 4-amino-5-bromo-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5831,Nc1ncc(Br)c(O)n1,"InChI=1S/C4H4BrN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)",pKaH1,2.56,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-5-bromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5831,Nc1ncc(Br)c(O)n1,"InChI=1S/C4H4BrN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)",pKa1,8.05,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-5-bromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5832,Nc1nc(O)ncc1Br,"InChI=1S/C4H4BrN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",pKaH1,3.04,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-5-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5832,Nc1nc(O)ncc1Br,"InChI=1S/C4H4BrN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",pKa1,10.33,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-5-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5833,Cc1nc(N)ncc1Br,"InChI=1S/C5H6BrN3/c1-3-4(6)2-8-5(7)9-3/h2H,1H3,(H2,7,8,9)",pKaH1,2.61,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 2-amino-5-bromo-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5834,Cc1ncc(Br)c(N)n1,"InChI=1S/C5H6BrN3/c1-3-8-2-4(6)5(7)9-3/h2H,1H3,(H2,7,8,9)",pKaH1,4.08,,,,,S9,,,"pyrimidine, 4-amino-5-bromo-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5835,Cc1ncnc(N)c1Br,"InChI=1S/C5H6BrN3/c1-3-4(6)5(7)9-2-8-3/h2H,1H3,(H2,7,8,9)",pKaH1,3.64,,,,,S9,,,"pyrimidine, 4-amino-5-bromo-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5836,CNc1nc(N)ncc1Br,"InChI=1S/C5H7BrN4/c1-8-4-3(6)2-9-5(7)10-4/h2H,1H3,(H3,7,8,9,10)",pKaH1,6.21,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 2-amino-5-bromo-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5837,CNc1ncc(Br)c(N)n1,"InChI=1S/C5H7BrN4/c1-8-5-9-2-3(6)4(7)10-5/h2H,1H3,(H3,7,8,9,10)",pKaH1,5.72,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 4-amino-5-bromo-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5838,Nc1ncc(-c2ccc(Br)cc2)cn1,"InChI=1S/C10H8BrN3/c11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8/h1-6H,(H2,12,13,14)",pKaH1,3.06,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5839,CC(C)(C)c1ccnc(N)n1,"InChI=1S/C8H13N3/c1-8(2,3)6-4-5-10-7(9)11-6/h4-5H,1-3H3,(H2,9,10,11)",pKaH1,4.58,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 2-amino-4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5840,NC(=O)c1cnc(N)nc1,"InChI=1S/C5H6N4O/c6-4(10)3-1-8-5(7)9-2-3/h1-2H,(H2,6,10)(H2,7,8,9)",pKaH1,2.06,20,"Ho scale, aq. HCl solutions",O6,Approximate,B94,,,"pyrimidine, 2-amino-5-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5841,NC(=O)c1cncnc1N,"InChI=1S/C5H6N4O/c6-4-3(5(7)10)1-8-2-9-4/h1-2H,(H2,7,10)(H2,6,8,9)",pKaH1,4.13,20,I=0.01,O5,Approximate,B94,,,"pyrimidine, 4-amino-5-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5842,Cc1nc(N)nc(C)c1C(N)=O,"InChI=1S/C7H10N4O/c1-3-5(6(8)12)4(2)11-7(9)10-3/h1-2H3,(H2,8,12)(H2,9,10,11)",pKaH1,3.31,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 2-amino-5-carbamoyl-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5843,Cc1nc(N)ncc1C(N)=O,"InChI=1S/C6H8N4O/c1-3-4(5(7)11)2-9-6(8)10-3/h2H,1H3,(H2,7,11)(H2,8,9,10)",pKaH1,2.6,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 2-amino-5-carbamoyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5844,Cc1ncc(C(N)=O)c(N)n1,"InChI=1S/C6H8N4O/c1-3-9-2-4(6(8)11)5(7)10-3/h2H,1H3,(H2,8,11)(H2,7,9,10)",pKaH1,4.97,25,,E3bg,Uncertain,M18,,,"pyrimidine, 4-amino-5-carbamoyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5845,Cc1ncc(C(=O)O)c(N)n1,"InChI=1S/C6H7N3O2/c1-3-8-2-4(6(10)11)5(7)9-3/h2H,1H3,(H,10,11)(H2,7,8,9)",pKaH1,2.14,25,No details,O,Uncertain,M18,,,"pyrimidine, 4-amino-5-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5845,Cc1ncc(C(=O)O)c(N)n1,"InChI=1S/C6H7N3O2/c1-3-8-2-4(6(10)11)5(7)9-3/h2H,1H3,(H,10,11)(H2,7,8,9)",pKaH1,2.14,not_stated,C=10-4M,O5,Uncertain,H38,,,"pyrimidine, 4-amino-5-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5845,Cc1ncc(C(=O)O)c(N)n1,"InChI=1S/C6H7N3O2/c1-3-8-2-4(6(10)11)5(7)9-3/h2H,1H3,(H,10,11)(H2,7,8,9)",pKa1,6.28,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyrimidine, 4-amino-5-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5846,Nc1ncc(Cl)cn1,"InChI=1S/C4H4ClN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)",pKaH1,1.73,20,"H scale, aq. HCl solutions",O6,Approximate,B95,,,"pyrimidine, 2-amino-5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp5847,Cn1c(Cl)cc(=N)nc1N,"InChI=1S/C5H7ClN4/c1-10-3(6)2-4(7)9-5(10)8/h2H,1H3,(H3,7,8,9)",pKaH1,11.88,20,,O7,Approximate,B101,,,"pyrimidine, 2-amino-4-chloro-3,6-dihydro-6-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5848,CN(C)c1cc(Cl)nc(N)n1,"InChI=1S/C6H9ClN4/c1-11(2)5-3-4(7)9-6(8)10-5/h3H,1-2H3,(H2,8,9,10)",pKaH1,3.95,20,I=0.01,O5,Uncertain,B101,,,"pyrimidine, 2-amino-4-chloro-6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5849,CN(C)c1nc(N)cc(Cl)n1,"InChI=1S/C6H9ClN4/c1-11(2)6-9-4(7)3-5(8)10-6/h3H,1-2H3,(H2,8,9,10)",pKaH1,3.75,20,I=0.01,O5,Approximate,B101,,,"pyrimidine, 4-amino-6-chloro-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5850,Nc1ncc(Cl)c(O)n1,"InChI=1S/C4H4ClN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)",pKaH1,2.53,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-5-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5850,Nc1ncc(Cl)c(O)n1,"InChI=1S/C4H4ClN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)",pKa1,7.97,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-5-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5851,Nc1nc(O)cc(Cl)n1,"InChI=1S/C4H4ClN3O/c5-2-1-3(9)8-4(6)7-2/h1H,(H3,6,7,8,9)",pKaH1,0.5,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-6-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5851,Nc1nc(O)cc(Cl)n1,"InChI=1S/C4H4ClN3O/c5-2-1-3(9)8-4(6)7-2/h1H,(H3,6,7,8,9)",pKa1,8.06,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-6-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5852,Nc1nc(O)ncc1Cl,"InChI=1S/C4H4ClN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",pKaH1,2.94,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-5-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5852,Nc1nc(O)ncc1Cl,"InChI=1S/C4H4ClN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",pKa1,10.36,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-5-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5853,Nc1cc(Cl)nc(O)n1,"InChI=1S/C4H4ClN3O/c5-2-1-3(6)8-4(9)7-2/h1H,(H3,6,7,8,9)",pKaH1,3.26,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-6-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5853,Nc1cc(Cl)nc(O)n1,"InChI=1S/C4H4ClN3O/c5-2-1-3(6)8-4(9)7-2/h1H,(H3,6,7,8,9)",pKa1,8.59,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-6-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5854,CNc1cc(Cl)nc(N)n1,"InChI=1S/C5H7ClN4/c1-8-4-2-3(6)9-5(7)10-4/h2H,1H3,(H3,7,8,9,10)",pKaH1,3.88,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 2-amino-4-chloro-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5855,CNc1nc(Cl)nc(C)c1N,"InChI=1S/C6H9ClN4/c1-3-4(8)5(9-2)11-6(7)10-3/h8H2,1-2H3,(H,9,10,11)",pKaH1,3.4,20,I=0.01,O5,Approximate,B80,,,"pyrimidine, 5-amino-2-chloro-4-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5856,Nc1ncc(-c2ccc(Cl)cc2)cn1,"InChI=1S/C10H8ClN3/c11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8/h1-6H,(H2,12,13,14)",pKaH1,3.14,20,"I=0.01, ""practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5858,N#Cc1cnc(N)nc1,"InChI=1S/C5H4N4/c6-1-4-2-8-5(7)9-3-4/h2-3H,(H2,7,8,9)",pKaH1,0.66,20,"Ho scale, aq. HCl solutions",O6,Approximate,B94,,,"pyrimidine, 2-amino-5-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5858,N#Cc1cnc(N)nc1,"InChI=1S/C5H4N4/c6-1-4-2-8-5(7)9-3-4/h2-3H,(H2,7,8,9)",pKaH2,-1.48,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B94,,,"pyrimidine, 2-amino-5-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5859,N#Cc1cncnc1N,"InChI=1S/C5H4N4/c6-1-4-2-8-3-9-5(4)7/h2-3H,(H2,7,8,9)",pKaH1,2.49,20,I=0.01,O5,Approximate,B94,,,"pyrimidine, 4-amino-5-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5860,Cc1nc(N)nc(C)c1C#N,"InChI=1S/C7H8N4/c1-4-6(3-8)5(2)11-7(9)10-4/h1-2H3,(H2,9,10,11)",pKaH1,1.67,20,"Ho scale, aq. HCl solutions",O6,Approximate,B95,,,"pyrimidine, 2-amino-5-cyano-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5861,Cc1nc(N)ncc1C#N,"InChI=1S/C6H6N4/c1-4-5(2-7)3-9-6(8)10-4/h3H,1H3,(H2,8,9,10)",pKaH1,1.14,20,"Ho scale, aq. HCl solutions",O6,Approximate,B96,,,"pyrimidine, 2-amino-5-cyano-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5862,Cc1ncc(C#N)c(N)n1,"InChI=1S/C6H6N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,1H3,(H2,8,9,10)",pKaH1,3.51,25,No details,O,Uncertain,M18,,,"pyrimidine, 4-amino-5-cyano-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5863,Cn1cnc(=O)c(NCC#N)c1N,"InChI=1S/C7H9N5O/c1-12-4-11-7(13)5(6(12)9)10-3-2-8/h4,10H,3,9H2,1H3",pKaH1,2.8,20,C=0.005M,E3bg,Approximate,B89,,,"pyrimidine, 4-amino-5-cyanomethylamino-3,6-dihydro-3-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5867,CCN(CC)c1c(N)ncnc1O,"InChI=1S/C8H14N4O/c1-3-12(4-2)6-7(9)10-5-11-8(6)13/h5H,3-4H2,1-2H3,(H3,9,10,11,13)",pKaH1,5.05,20,,,,S58,,,"pyrimidine, 4-amino-5-diethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20+2, -perrin_supp5867,CCN(CC)c1c(N)ncnc1O,"InChI=1S/C8H14N4O/c1-3-12(4-2)6-7(9)10-5-11-8(6)13/h5H,3-4H2,1-2H3,(H3,9,10,11,13)",pKa1,10.38,20,,,,S58,,,"pyrimidine, 4-amino-5-diethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20+2, -perrin_supp5868,Cn1cnc(N)cc1=N,"InChI=1S/C5H8N4/c1-9-3-8-4(6)2-5(9)7/h2-3,7H,6H2,1H3",pKaH1,12.7,20,Rapid-reaction measurements; The value given in entry 1596 (11.94) is in error,O7,Uncertain,B88,,,"pyrimidine, 4-amino-1,6-dihydro-6-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5869,Cn1cnc(N)c([N+](=O)[O-])c1=N,"InChI=1S/C5H7N5O2/c1-9-2-8-4(6)3(5(9)7)10(11)12/h2,7H,6H2,1H3",pKaH1,~7.6,20,,O5,Uncertain,B88,,,"pyrimidine, 4-amino-1,6-dihydro-6-imino-1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5870,CNc1nc(N)n(C)c(=O)c1[N+](=O)[O-],"InChI=1S/C6H9N5O3/c1-8-4-3(11(13)14)5(12)10(2)6(7)9-4/h8H,1-2H3,(H2,7,9)",pKaH1,-0.17,20,,O,Uncertain,P27,,,"pyrimidine, 2-amino-1,6-dihydro-1-methyl-4-methylamino-5-nitro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5871,Cn1ccc(N)nc1=O,"InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)",pKaH1,4.55,,No details,,Uncertain,W12,,,"pyrimidine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5872,Cn1c(N)ccnc1=O,"InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3",pKaH1,7.49,20,C=0.017M,E3bg,Approximate,K15,,,"pyrimidine, 4-amino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5872,Cn1c(N)ccnc1=O,"InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3",pKaH1,7.4,,No details,,Uncertain,W12,,,"pyrimidine, 4-amino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5872,Cn1c(N)ccnc1=O,"InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3",pKaH1,7.4,20,No details,O5,Uncertain,B93,,,"pyrimidine, 4-amino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5872,Cn1c(N)ccnc1=O,"InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3",pKaH1,7.38,not_stated,Also pK at 13-14,O5,Uncertain,U1,,,"pyrimidine, 4-amino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5873,Cn1c(N)nccc1=S,"InChI=1S/C5H7N3S/c1-8-4(9)2-3-7-5(8)6/h2-3H,1H3,(H2,6,7)",pKaH1,2.89,20,C=0.01M,E3bg,Approximate,B103,,,"pyrimidine, 2-amino-1,6-dihydro-1-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5874,Nc1nc(O)cc(O)n1,"InChI=1S/C4H5N3O2/c5-4-6-2(8)1-3(9)7-4/h1H,(H4,5,6,7,8,9)",pKaH1,1.27,not_stated,,"O5, O6",Uncertain,O$,,,"pyrimidine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5874,Nc1nc(O)cc(O)n1,"InChI=1S/C4H5N3O2/c5-4-6-2(8)1-3(9)7-4/h1H,(H4,5,6,7,8,9)",pKa1,7,not_stated,,"O5, O6",Uncertain,O$,,,"pyrimidine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5875,Nc1cc(O)nc(O)n1,"InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)",pKaH1,0,20,"C=2x10-5mg, Ho scale",O6,Uncertain,B26,,,"pyrimidine, 4-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5875,Nc1cc(O)nc(O)n1,"InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)",pKa1,8.69,20,"C=3x10-5M, I=0.01",O5,Approximate,B26,,,"pyrimidine, 4-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5875,Nc1cc(O)nc(O)n1,"InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)",pKa2,15.32,20,"C=5x10-5M, in aq. KOH solutions",O7,Uncertain,B26,,,"pyrimidine, 4-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH -perrin_supp5875,Nc1cc(O)nc(O)n1,"InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)",pKaH1,0.8,not_stated,In aq. Hcl solutions,O6,Uncertain,O4,,,"pyrimidine, 4-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,Hcl -perrin_supp5876,Nc1cnc(O)nc1O,"InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)",pKaH1,3.2,20,"C=3x10-4M (pk1), 10-5M (pk2), I=0.01",O5,Approximate,B26,,,"pyrimidine, 5-amino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5876,Nc1cnc(O)nc1O,"InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)",pKa1,9.52,20,"C=3x10-4M (pk1), 10-5M (pk2), I=0.01",O5,Approximate,B26,,,"pyrimidine, 5-amino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5877,Nc1c(O)nc(O)nc1NCCO,"InChI=1S/C6H10N4O3/c7-3-4(8-1-2-11)9-6(13)10-5(3)12/h11H,1-2,7H2,(H3,8,9,10,12,13)",pKaH1,4.13,20,,O5,Approximate,B25,,,"pyrimidine, 5-amino-2,6-dihydroxy-4-(2-hydroxyethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5877,Nc1c(O)nc(O)nc1NCCO,"InChI=1S/C6H10N4O3/c7-3-4(8-1-2-11)9-6(13)10-5(3)12/h11H,1-2,7H2,(H3,8,9,10,12,13)",pKaH2,~-1,20,,O6,Very uncertain,B25,,,"pyrimidine, 5-amino-2,6-dihydroxy-4-(2-hydroxyethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5878,Cc1c(N)nc(O)nc1O,"InChI=1S/C5H7N3O2/c1-2-3(6)7-5(10)8-4(2)9/h1H3,(H4,6,7,8,9,10)",pKaH1,0.02,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4-amino-2,6-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5878,Cc1c(N)nc(O)nc1O,"InChI=1S/C5H7N3O2/c1-2-3(6)7-5(10)8-4(2)9/h1H3,(H4,6,7,8,9,10)",pKa1,9.22,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4-amino-2,6-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5879,COc1cc(N)nc(OC)n1,"InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9)",pKaH1,3.22,,,,,S9,,,"pyrimidine, 4-amino-2,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5880,Cc1cc(C)nc(N)n1,"InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)",pKaH1,4.98,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5881,Cc1cc(N)nc(C)n1,"InChI=1S/C6H9N3/c1-4-3-6(7)9-5(2)8-4/h3H,1-2H3,(H2,7,8,9)",pKaH1,6.97,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 4-amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5881,Cc1cc(N)nc(C)n1,"InChI=1S/C6H9N3/c1-4-3-6(7)9-5(2)8-4/h3H,1-2H3,(H2,7,8,9)",pKaH1,6.9,,C=0.001M,,,W18a,,,"pyrimidine, 4-amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5881,Cc1cc(N)nc(C)n1,"InChI=1S/C6H9N3/c1-4-3-6(7)9-5(2)8-4/h3H,1-2H3,(H2,7,8,9)",pKaH2,-0.14,,C=0.001M,,,W18a,,,"pyrimidine, 4-amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5881,Cc1cc(N)nc(C)n1,"InChI=1S/C6H9N3/c1-4-3-6(7)9-5(2)8-4/h3H,1-2H3,(H2,7,8,9)",pKaH1,6.4,,C=0.001M,,,S9,,,"pyrimidine, 4-amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5882,CN(C)c1nccc(N)n1,"InChI=1S/C6H10N4/c1-10(2)6-8-4-3-5(7)9-6/h3-4H,1-2H3,(H2,7,8,9)",pKaH1,7.62,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 4-amino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5883,CN(C)c1ncc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1,"InChI=1S/C12H21N5O5/c1-17(2)12-14-3-5(13)10(16-12)15-11-9(21)8(20)7(19)6(4-18)22-11/h3,6-9,11,18-21H,4,13H2,1-2H3,(H,14,15,16)/t6-,7-,8+,9-,11-/m1/s1",pKaH1,7.36,20,,O,Uncertain,P26,,,"pyrimidine, 5-amino-2-dimethylamino-4-(β-D-glucopyranosylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5884,CN(C)c1c(N)ncnc1O,"InChI=1S/C6H10N4O/c1-10(2)4-5(7)8-3-9-6(4)11/h3H,1-2H3,(H3,7,8,9,11)",pKaH1,4.18,20,,,,S58,,,"pyrimidine, 4-amino-5-dimethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20+2, -perrin_supp5884,CN(C)c1c(N)ncnc1O,"InChI=1S/C6H10N4O/c1-10(2)4-5(7)8-3-9-6(4)11/h3H,1-2H3,(H3,7,8,9,11)",pKa1,10.4,20,,,,S58,,,"pyrimidine, 4-amino-5-dimethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20+2, -perrin_supp5885,CN(C)c1nc(N)nc(O)c1[N+](=O)[O-],"InChI=1S/C6H9N5O3/c1-10(2)4-3(11(13)14)5(12)9-6(7)8-4/h1-2H3,(H3,7,8,9,12)",pKaH1,-0.62,20,,O6,Uncertain,Z10,,,"pyrimidine, 2-amino-4-dimethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5885,CN(C)c1nc(N)nc(O)c1[N+](=O)[O-],"InChI=1S/C6H9N5O3/c1-10(2)4-3(11(13)14)5(12)9-6(7)8-4/h1-2H3,(H3,7,8,9,12)",pKa1,8.53,20,,O5,Uncertain,Z10,,,"pyrimidine, 2-amino-4-dimethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5886,CNc1nc(N(C)C)ncc1N,"InChI=1S/C7H13N5/c1-9-6-5(8)4-10-7(11-6)12(2)3/h4H,8H2,1-3H3,(H,9,10,11)",pKaH1,8.28,20,,O,Uncertain,P26,,,"pyrimidine, 5-amino-2-dimethylamino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5887,CNc1ncnc(N(C)C)c1N,"InChI=1S/C7H13N5/c1-9-6-5(8)7(12(2)3)11-4-10-6/h4H,8H2,1-3H3,(H,9,10,11)",pKaH1,5.3,20,I=0.01,O5,Approximate,B90,,,"pyrimidine, 5-amino-4-dimethylamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5888,CN(C)c1nc(N)ncc1[N+](=O)[O-],"InChI=1S/C6H9N5O2/c1-10(2)5-4(11(12)13)3-8-6(7)9-5/h3H,1-2H3,(H2,7,8,9)",pKaH1,3.44,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 2-amino-4-dimethylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5889,CN(C)c1ccc(-c2cnc(N)nc2)cc1,"InChI=1S/C12H14N4/c1-16(2)11-5-3-9(4-6-11)10-7-14-12(13)15-8-10/h3-8H,1-2H3,(H2,13,14,15)",pKaH1,4.67,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-dimethylaminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5889,CN(C)c1ccc(-c2cnc(N)nc2)cc1,"InChI=1S/C12H14N4/c1-16(2)11-5-3-9(4-6-11)10-7-14-12(13)15-8-10/h3-8H,1-2H3,(H2,13,14,15)",pKaH2,2.48,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-dimethylaminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5890,Cc1nc(N)nc(C)c1-c1ccc(N(C)C)cc1,"InChI=1S/C14H18N4/c1-9-13(10(2)17-14(15)16-9)11-5-7-12(8-6-11)18(3)4/h5-8H,1-4H3,(H2,15,16,17)",pKaH1,5.31,20,"C=10-4M, I=0.01, corrected for pK overlap",O5,Approximate,B76a,,,"pyrimidine, 2-amino-5-(4-dimethylaminophenyl)-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5890,Cc1nc(N)nc(C)c1-c1ccc(N(C)C)cc1,"InChI=1S/C14H18N4/c1-9-13(10(2)17-14(15)16-9)11-5-7-12(8-6-11)18(3)4/h5-8H,1-4H3,(H2,15,16,17)",pKaH2,3.86,20,"C=10-4M, I=0.01, corrected for pK overlap",O5,Approximate,B76a,,,"pyrimidine, 2-amino-5-(4-dimethylaminophenyl)-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5891,Cc1nc(N)nc(C)c1-c1cccc([N+](=O)[O-])c1,"InChI=1S/C12H12N4O2/c1-7-11(8(2)15-12(13)14-7)9-4-3-5-10(6-9)16(17)18/h3-6H,1-2H3,(H2,13,14,15)",pKaH1,4.47,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 2-amino-4,6-dimethyl-5-(3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5892,Cc1nc(N)nc(C)c1-c1ccc([N+](=O)[O-])cc1,"InChI=1S/C12H12N4O2/c1-7-11(8(2)15-12(13)14-7)9-3-5-10(6-4-9)16(17)18/h3-6H,1-2H3,(H2,13,14,15)",pKaH1,4.54,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 2-amino-4,6-dimethyl-5-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5893,Cc1nc(N)nc(C)c1-c1ccccc1,"InChI=1S/C12H13N3/c1-8-11(9(2)15-12(13)14-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,13,14,15)",pKaH1,4.91,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 2-amino-4,6-dimethyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5894,CCCc1c(C)nc(N)nc1C,"InChI=1S/C9H15N3/c1-4-5-8-6(2)11-9(10)12-7(8)3/h4-5H2,1-3H3,(H2,10,11,12)",pKaH1,5.42,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-amino-4,6-dimethyl-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5895,CC#Cc1c(C)nc(N)nc1C,"InChI=1S/C9H11N3/c1-4-5-8-6(2)11-9(10)12-7(8)3/h1-3H3,(H2,10,11,12)",pKaH1,3.99,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-amino-4,6-dimethyl-5-(prop-1-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5896,C#CCc1c(C)nc(N)nc1C,"InChI=1S/C9H11N3/c1-4-5-8-6(2)11-9(10)12-7(8)3/h1H,5H2,2-3H3,(H2,10,11,12)",pKaH1,4.49,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-amino-4,6-dimethyl-5-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5897,Nc1nc(N2CCCC2)cc(N2CCCC2)n1,"InChI=1S/C12H19N5/c13-12-14-10(16-5-1-2-6-16)9-11(15-12)17-7-3-4-8-17/h9H,1-8H2,(H2,13,14,15)",pKaH1,7.56,20,pKs corrected by statistical factors,O5,Approximate,R26,,,"pyrimidine, 2-amino-4,6-dipyrrolidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5897,Nc1nc(N2CCCC2)cc(N2CCCC2)n1,"InChI=1S/C12H19N5/c13-12-14-10(16-5-1-2-6-16)9-11(15-12)17-7-3-4-8-17/h9H,1-8H2,(H2,13,14,15)",pKaH2,1.67,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2-amino-4,6-dipyrrolidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5898,CCOC(=O)c1cnc(O)nc1N,"InChI=1S/C7H9N3O3/c1-2-13-6(11)4-3-9-7(12)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,12)",pKaH1,3.28,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4-amino-5-ethoxycarbonyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5898,CCOC(=O)c1cnc(O)nc1N,"InChI=1S/C7H9N3O3/c1-2-13-6(11)4-3-9-7(12)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,12)",pKa1,9.85,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4-amino-5-ethoxycarbonyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5899,CCOC(=O)c1cnc(S)nc1N,"InChI=1S/C7H9N3O2S/c1-2-12-6(11)4-3-9-7(13)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,13)",pKaH1,0.6,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4-amino-5-ethoxycarbonyl-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5899,CCOC(=O)c1cnc(S)nc1N,"InChI=1S/C7H9N3O2S/c1-2-12-6(11)4-3-9-7(13)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,13)",pKa1,7.58,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4-amino-5-ethoxycarbonyl-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5900,CCOC(=O)c1cnc(C)nc1N,"InChI=1S/C8H11N3O2/c1-3-13-8(12)6-4-10-5(2)11-7(6)9/h4H,3H2,1-2H3,(H2,9,10,11)",pKaH1,4.53,25,,E3bg,Uncertain,M18,,,"pyrimidine, 4-amino-5-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5901,CCNc1c(N)ncnc1O,"InChI=1S/C6H10N4O/c1-2-8-4-5(7)9-3-10-6(4)11/h3,8H,2H2,1H3,(H3,7,9,10,11)",pKaH1,4.79,20,,,,S38,,,"pyrimidine, 4-amino-5-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20+2, -perrin_supp5901,CCNc1c(N)ncnc1O,"InChI=1S/C6H10N4O/c1-2-8-4-5(7)9-3-10-6(4)11/h3,8H,2H2,1H3,(H3,7,9,10,11)",pKa1,9.84,20,,,,S38,,,"pyrimidine, 4-amino-5-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20+2, -perrin_supp5902,CCNc1ncnc(O)c1N,"InChI=1S/C6H10N4O/c1-2-8-5-4(7)6(11)10-3-9-5/h3H,2,7H2,1H3,(H2,8,9,10,11)",pKaH1,3.52,20,,,,S58,,,"pyrimidine, 5-amino-4-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20+2, -perrin_supp5902,CCNc1ncnc(O)c1N,"InChI=1S/C6H10N4O/c1-2-8-5-4(7)6(11)10-3-9-5/h3H,2,7H2,1H3,(H2,8,9,10,11)",pKa1,10.12,20,,,,S58,,,"pyrimidine, 5-amino-4-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20+2, -perrin_supp5903,Nc1ncc(F)c(O)n1,"InChI=1S/C4H4FN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)",pKaH1,2.57,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-5-fluoro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5903,Nc1ncc(F)c(O)n1,"InChI=1S/C4H4FN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)",pKa1,8.04,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-5-fluoro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5904,Nc1nc(O)ncc1F,"InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",pKaH1,2.83,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-5-fluoro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5904,Nc1nc(O)ncc1F,"InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",pKa1,10.87,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-5-fluoro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5905,Nc1cc(F)nc(O)n1,"InChI=1S/C4H4FN3O/c5-2-1-3(6)8-4(9)7-2/h1H,(H3,6,7,8,9)",pKaH1,1.5,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-6-fluoro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5905,Nc1cc(F)nc(O)n1,"InChI=1S/C4H4FN3O/c5-2-1-3(6)8-4(9)7-2/h1H,(H3,6,7,8,9)",pKa1,9.05,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-6-fluoro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5906,Nc1ncc(-c2ccc(F)cc2)cn1,"InChI=1S/C10H8FN3/c11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8/h1-6H,(H2,12,13,14)",pKaH1,3.25,20,"I=0.01, ""practical' constant",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5907,Nc1ncncc1NC=O,"InChI=1S/C5H6N4O/c6-5-4(9-3-10)1-7-2-8-5/h1-3H,(H,9,10)(H2,6,7,8)",pKaH1,4.4,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 4-amino-5-formamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5908,Nc1nc(O)ncc1NC=O,"InChI=1S/C5H6N4O2/c6-4-3(8-2-10)1-7-5(11)9-4/h1-2H,(H,8,10)(H3,6,7,9,11)",pKaH1,3.5,20,C=0.02M,E3bg,Approximate,A6,,,"pyrimidine, 4-amino-5-formamido-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5908,Nc1nc(O)ncc1NC=O,"InChI=1S/C5H6N4O2/c6-4-3(8-2-10)1-7-5(11)9-4/h1-2H,(H,8,10)(H3,6,7,9,11)",pKa1,10.92,20,I=0.01,O5,Approximate,A6,,,"pyrimidine, 4-amino-5-formamido-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5909,Cc1nc(O)nc(N)c1NC=O,"InChI=1S/C6H8N4O2/c1-3-4(8-2-11)5(7)10-6(12)9-3/h2H,1H3,(H,8,11)(H3,7,9,10,12)",pKaH1,3.84,20,C=0.01M,E3bg,Approximate,A6,,,"pyrimidine, 4-amino-5-formamido-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5909,Cc1nc(O)nc(N)c1NC=O,"InChI=1S/C6H8N4O2/c1-3-4(8-2-11)5(7)10-6(12)9-3/h2H,1H3,(H,8,11)(H3,7,9,10,12)",pKa1,11.44,20,I=0.01,O5,Approximate,A6,,,"pyrimidine, 4-amino-5-formamido-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5910,CNc1ncc(NC=O)c(N)n1,"InChI=1S/C6H9N5O/c1-8-6-9-2-4(10-3-12)5(7)11-6/h2-3H,1H3,(H,10,12)(H3,7,8,9,11)",pKaH1,6.09,20,C=0.01M,E3bg,Approximate,B90,,,"pyrimidine, 4-amino-5-formamido-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5911,CSc1ncc(NC=O)c(N)n1,"InChI=1S/C6H8N4OS/c1-12-6-8-2-4(9-3-11)5(7)10-6/h2-3H,1H3,(H,9,11)(H2,7,8,10)",pKaH1,3.66,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 4-amino-5-formamido-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5912,Cn1c(N)c(C=O)cnc1=N,"InChI=1S/C6H8N4O/c1-10-5(7)4(3-11)2-9-6(10)8/h2-3,8H,7H2,1H3",pKaH1,8.45,20,C=0.005M,E3bg,Approximate,B94,,,"pyrimidine, 4-amino-5-formyl-2,3-dihydro-2-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5913,CN=c1ncc(C=O)c(N)n1C,"InChI=1S/C7H10N4O/c1-9-7-10-3-5(4-12)6(8)11(7)2/h3-4H,8H2,1-2H3",pKaH1,8.66,20,C=0.001M,E3bg,Approximate,B94,,,"pyrimidine, 4-amino-5-formyl-2,3-dihydro-3-methyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5914,Cc1ncc(C=O)c(N)n1,"InChI=1S/C6H7N3O/c1-4-8-2-5(3-10)6(7)9-4/h2-3H,1H3,(H2,7,8,9)",pKaH1,4.46,25,,E3bg,Uncertain,M18,,,"pyrimidine, 4-amino-5-formyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5915,Nc1nc(O)c([N+](=O)[O-])c(NCC=O)n1,"InChI=1S/C6H7N5O4/c7-6-9-4(8-1-2-12)3(11(14)15)5(13)10-6/h2H,1H2,(H4,7,8,9,10,13)",pKaH1,2.34,20,C=0.001M,O5,Approximate,Z10,,,"pyrimidine, 2-amino-4-formylmethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5915,Nc1nc(O)c([N+](=O)[O-])c(NCC=O)n1,"InChI=1S/C6H7N5O4/c7-6-9-4(8-1-2-12)3(11(14)15)5(13)10-6/h2H,1H2,(H4,7,8,9,10,13)",pKa1,8.5,20,C=0.001M,E3bg,Approximate,Z10,,,"pyrimidine, 2-amino-4-formylmethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5916,Cn1c(N)nc(NCC=O)c([N+](=O)[O-])c1=O,"InChI=1S/C7H9N5O4/c1-11-6(14)4(12(15)16)5(9-2-3-13)10-7(11)8/h3,9H,2H2,1H3,(H2,8,10)",pKaH1,2.45,20,,O5,Uncertain,Z10,,,"pyrimidine, 2-amino-4-formylmethylamino-1-methyl-5-nitro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5917,Cn1c(N)nc(NC2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O,"InChI=1S/C11H17N5O9/c1-15-9(21)4(16(23)24)8(13-10(15)12)14-11(22)7(20)6(19)5(18)3(2-17)25-11/h3,5-7,14,17-20,22H,2H2,1H3,(H2,12,13)/t3-,5-,6+,7-,11?/m1/s1",pKaH1,-0.89,20,,O,Uncertain,P27,,,"pyrimidine, 2-amino-4-D-glucopyranosamino-1,6-dihydro-1-methyl-5-nitro-6-oxo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5918,Cn1c(N)nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O,"InChI=1S/C11H17N5O8/c1-15-10(21)4(16(22)23)8(14-11(15)12)13-9-7(20)6(19)5(18)3(2-17)24-9/h3,5-7,9,13,17-20H,2H2,1H3,(H2,12,14)/t3-,5-,6+,7-,9-/m1/s1",pKaH1,-1.29,20,,O,Uncertain,P26,,,"pyrimidine, 2-amino-4-β-D-glucopyranosylamino-1,6-dihydro-1-methyl-5-nitro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5919,Cc1nc(N)c([N+](=O)[O-])c(NN)n1,"InChI=1S/C5H8N6O2/c1-2-8-4(6)3(11(12)13)5(9-2)10-7/h7H2,1H3,(H3,6,8,9,10)",pKaH1,4.03,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4-amino-6-hydrazino-2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5920,NNc1ncnc(N)c1[N+](=O)[O-],"InChI=1S/C4H6N6O2/c5-3-2(10(11)12)4(9-6)8-1-7-3/h1H,6H2,(H3,5,7,8,9)",pKaH1,3.65,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4-amino-6-hydrazino-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.68,20,Extrapolated to I=0,O5,Approximate,C21,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.67,20,"I=0.20, ""practical "" constants",O5,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.64,30,"I=0.20, ""practical "" constants",O5,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKa1,12.3,30,"I=0.20, ""practical "" constants",O5,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.54,40,"I=0.20, ""practical "" constants",O5,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKa1,11.97,40,"I=0.20, ""practical "" constants",O5,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.45,50,"I=0.20, ""practical "" constants",O5,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.91,20,I=0,E3bg,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.82,30,I=0,E3bg,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.72,40,I=0,E3bg,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.62,50,I=0,E3bg,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5922,Cc1nc(N)c(C)c(O)n1,"InChI=1S/C6H9N3O/c1-3-5(7)8-4(2)9-6(3)10/h1-2H3,(H3,7,8,9,10)",pKaH1,2.63,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4-amino-6-hydroxy-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5922,Cc1nc(N)c(C)c(O)n1,"InChI=1S/C6H9N3O/c1-3-5(7)8-4(2)9-6(3)10/h1-2H3,(H3,7,8,9,10)",pKa1,11.41,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4-amino-6-hydroxy-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5923,Nc1cc(O)nc(S)n1,"InChI=1S/C4H5N3OS/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)",pKaH1,0.3,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4-amino-6-hydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5923,Nc1cc(O)nc(S)n1,"InChI=1S/C4H5N3OS/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)",pKa1,7.25,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4-amino-6-hydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5924,CNc1nc(N)nc(O)c1[N+](=O)[O-],"InChI=1S/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)",pKaH1,-0.37,20,C=0.001M,O6,Uncertain,Z10,,,"pyrimidine, 2-amino-4-hydroxy-6-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5924,CNc1nc(N)nc(O)c1[N+](=O)[O-],"InChI=1S/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)",pKa1,8.7,20,C=0.001M,E3bg,Uncertain,Z10,,,"pyrimidine, 2-amino-4-hydroxy-6-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5925,CNc1ccccc1Sc1cnc(N)nc1O,"InChI=1S/C11H12N4OS/c1-13-7-4-2-3-5-8(7)17-9-6-14-11(12)15-10(9)16/h2-6,13H,1H3,(H3,12,14,15,16)",pKaH2,2.1,not_stated,,O5,Uncertain,R23,,,"pyrimidine, 2-amino-4-hydroxy-5-(2-methylamino)phenylthio-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5925,CNc1ccccc1Sc1cnc(N)nc1O,"InChI=1S/C11H12N4OS/c1-13-7-4-2-3-5-8(7)17-9-6-14-11(12)15-10(9)16/h2-6,13H,1H3,(H3,12,14,15,16)",pKaH1,3.6,not_stated,,O5,Uncertain,R23,,,"pyrimidine, 2-amino-4-hydroxy-5-(2-methylamino)phenylthio-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5925,CNc1ccccc1Sc1cnc(N)nc1O,"InChI=1S/C11H12N4OS/c1-13-7-4-2-3-5-8(7)17-9-6-14-11(12)15-10(9)16/h2-6,13H,1H3,(H3,12,14,15,16)",pKa1,8.7,not_stated,,O5,Uncertain,R23,,,"pyrimidine, 2-amino-4-hydroxy-5-(2-methylamino)phenylthio-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp5926,CNc1nc(N)nc(O)c1NC(=O)C(F)(F)F,"InChI=1S/C7H8F3N5O2/c1-12-3-2(4(16)15-6(11)14-3)13-5(17)7(8,9)10/h1H3,(H,13,17)(H4,11,12,14,15,16)",pKaH1,1.53,20,,O6,Uncertain,P35,,,"pyrimidine, 2-amino-6-hydroxy-4-methylamino-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5926,CNc1nc(N)nc(O)c1NC(=O)C(F)(F)F,"InChI=1S/C7H8F3N5O2/c1-12-3-2(4(16)15-6(11)14-3)13-5(17)7(8,9)10/h1H3,(H,13,17)(H4,11,12,14,15,16)",pKa1,10.3,20,,O5,Approximate,P35,,,"pyrimidine, 2-amino-6-hydroxy-4-methylamino-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), -perrin_supp5927,Cc1cccc(Sc2cnc(N)nc2O)c1,"InChI=1S/C11H11N3OS/c1-7-3-2-4-8(5-7)16-9-6-13-11(12)14-10(9)15/h2-6H,1H3,(H3,12,13,14,15)",pKaH1,4.18,not_stated,,O5,Uncertain,G7,,,"pyrimidine, 2-amino-4-hydroxy-5-(3-methyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5929,Nc1ncc(Sc2ccccc2)c(O)n1,"InChI=1S/C10H9N3OS/c11-10-12-6-8(9(14)13-10)15-7-4-2-1-3-5-7/h1-6H,(H3,11,12,13,14)",pKaH1,2.88,not_stated,Insufficient details,O5,Uncertain,R23,,,"pyrimidine, 2-amino-4-hydroxy-5-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5929,Nc1ncc(Sc2ccccc2)c(O)n1,"InChI=1S/C10H9N3OS/c11-10-12-6-8(9(14)13-10)15-7-4-2-1-3-5-7/h1-6H,(H3,11,12,13,14)",pKa1,8.52,not_stated,Insufficient details,O5,Uncertain,R23,,,"pyrimidine, 2-amino-4-hydroxy-5-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5931,Nc1ncc(I)cn1,"InChI=1S/C4H4IN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)",pKaH1,2.2,20,"Ho scale, aq. HCl solutions",O6,Approximate,B95,,,"pyrimidine, 2-amino-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5932,Nc1nccc(S)n1,"InChI=1S/C4H5N3S/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)",pKaH1,2.83,20,C=0.01M,E3bg,Approximate,B103,,,"pyrimidine, 2-amino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5932,Nc1nccc(S)n1,"InChI=1S/C4H5N3S/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)",pKa1,8.05,20,C=0.005M,E3bg,Uncertain,B103,,,"pyrimidine, 2-amino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), -perrin_supp5933,Nc1cc(S)ncn1,"InChI=1S/C4H5N3S/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)",pKaH1,-0.24,20,Ho scale,O6,Uncertain,B97,,,"pyrimidine, 4-amino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5933,Nc1cc(S)ncn1,"InChI=1S/C4H5N3S/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)",pKa1,9.25,20,C=0.005M,E3bg,Approximate,B97,,,"pyrimidine, 4-amino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5934,CNc1nc(S)nc(C)c1N,"InChI=1S/C6H10N4S/c1-3-4(7)5(8-2)10-6(11)9-3/h7H2,1-2H3,(H2,8,9,10,11)",pKaH1,2.99,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-amino-2-mercapto-4-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5934,CNc1nc(S)nc(C)c1N,"InChI=1S/C6H10N4S/c1-3-4(7)5(8-2)10-6(11)9-3/h7H2,1-2H3,(H2,8,9,10,11)",pKa1,11.55,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-amino-2-mercapto-4-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5935,CNc1nc(C)nc(S)c1N,"InChI=1S/C6H10N4S/c1-3-9-5(8-2)4(7)6(11)10-3/h7H2,1-2H3,(H2,8,9,10,11)",pKaH1,2.77,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-amino-4-mercapto-2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5935,CNc1nc(C)nc(S)c1N,"InChI=1S/C6H10N4S/c1-3-9-5(8-2)4(7)6(11)10-3/h7H2,1-2H3,(H2,8,9,10,11)",pKa1,10.49,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-amino-4-mercapto-2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5936,COc1ccnc(N)n1,"InChI=1S/C5H7N3O/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)",pKaH1,5.51,20,C=0.005M,E3bg,Approximate,B103,,,"pyrimidine, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5937,COc1nccc(N)n1,"InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)",pKaH1,5.3,20,No details,O5,Uncertain,B93,,,"pyrimidine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5937,COc1nccc(N)n1,"InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)",pKaH1,5.3,,No details,,Uncertain,W12,,,"pyrimidine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp5938,COc1ncncc1N,"InChI=1S/C5H7N3O/c1-9-5-4(6)2-7-3-8-5/h2-3H,6H2,1H3",pKaH1,4.22,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 5-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5939,COc1cc(N)nc(C)n1,"InChI=1S/C6H9N3O/c1-4-8-5(7)3-6(9-4)10-2/h3H,1-2H3,(H2,7,8,9)",pKaH1,4.42,,,,,S9,,,"pyrimidine, 4-amino-6-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5940,COc1ccc(-c2cnc(N)nc2)cc1,"InChI=1S/C11H11N3O/c1-15-10-4-2-8(3-5-10)9-6-13-11(12)14-7-9/h2-7H,1H3,(H2,12,13,14)",pKaH1,3.32,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5941,Cc1nccc(N)n1,"InChI=1S/C5H7N3/c1-4-7-3-2-5(6)8-4/h2-3H,1H3,(H2,6,7,8)",pKaH1,6.53,25,,E3bg,Uncertain,M18,,,"pyrimidine, 4-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5941,Cc1nccc(N)n1,"InChI=1S/C5H7N3/c1-4-7-3-2-5(6)8-4/h2-3H,1H3,(H2,6,7,8)",pKaH1,5.89,,,,,S9,,,"pyrimidine, 4-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5942,Cc1cc(N)ncn1,"InChI=1S/C5H7N3/c1-4-2-5(6)8-3-7-4/h2-3H,1H3,(H2,6,7,8)",pKaH1,5.5,,,,,S9,,,"pyrimidine, 4-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5943,CNc1ccnc(N)n1,"InChI=1S/C5H8N4/c1-7-4-2-3-8-5(6)9-4/h2-3H,1H3,(H3,6,7,8,9)",pKaH1,7.75,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 2-amino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5944,CNc1nc(C)nc(NC)c1N,"InChI=1S/C7H13N5/c1-4-11-6(9-2)5(8)7(10-3)12-4/h8H2,1-3H3,(H2,9,10,11,12)",pKaH1,6.89,20,C=0.01M,E3bg,Approximate,B90,,,"pyrimidine, 5-amino-2-methyl-4,6-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5945,CNc1c(C)ncnc1N,"InChI=1S/C6H10N4/c1-4-5(8-2)6(7)10-3-9-4/h3,8H,1-2H3,(H2,7,9,10)",pKaH1,6.07,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 4-amino-6-methyl-5-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5946,CNc1nc(C)ncc1N,"InChI=1S/C6H10N4/c1-4-9-3-5(7)6(8-2)10-4/h3H,7H2,1-2H3,(H,8,9,10)",pKaH1,7.4,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-amino-2-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5947,CNc1ncnc(C)c1N,"InChI=1S/C6H10N4/c1-4-5(7)6(8-2)10-3-9-4/h3H,7H2,1-2H3,(H,8,9,10)",pKaH1,6.77,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-amino-4-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5948,CNc1c(C)nc(SC)nc1N,"InChI=1S/C7H12N4S/c1-4-5(9-2)6(8)11-7(10-4)12-3/h9H,1-3H3,(H2,8,10,11)",pKaH1,5.36,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 4-amino-6-methyl-5-methylamino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5949,CNc1nc(C)nc(SC)c1N,"InChI=1S/C7H12N4S/c1-4-10-6(9-2)5(8)7(11-4)12-3/h8H2,1-3H3,(H,9,10,11)",pKaH1,5.97,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-amino-2-methyl-4-methylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5950,CC(=O)Nc1c(C)ncnc1N,"InChI=1S/C7H10N4O/c1-4-6(11-5(2)12)7(8)10-3-9-4/h3H,1-2H3,(H,11,12)(H2,8,9,10)",pKaH1,4.52,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 4-amino-6-methyl-5-methylformamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5951,CSc1nc(C)c(NC(C)=O)c(N)n1,"InChI=1S/C8H12N4OS/c1-4-6(11-5(2)13)7(9)12-8(10-4)14-3/h1-3H3,(H,11,13)(H2,9,10,12)",pKaH1,3.97,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 4-amino-6-methyl-5-methylformamido-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5952,Cc1ncc([N+](=O)[O-])c(N)n1,"InChI=1S/C5H6N4O2/c1-3-7-2-4(9(10)11)5(6)8-3/h2H,1H3,(H2,6,7,8)",pKaH1,2.67,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4-amino-2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5953,CN(N=O)c1cncnc1N,"InChI=1S/C5H7N5O/c1-10(9-11)4-2-7-3-8-5(4)6/h2-3H,1H3,(H2,6,7,8)",pKaH1,3.64,20,I=0.01,O5,Approximate,A5,,,"pyrimidine, 4-amino-5-methylnitrosamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5954,CSc1ccnc(N)n1,"InChI=1S/C5H7N3S/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)",pKaH1,4.73,20,C=0.005M,E3bg,Approximate,B103,,,"pyrimidine, 2-amino-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5955,CSc1nccc(N)n1,"InChI=1S/C5H7N3S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)",pKaH1,4.89,20,C=0.005M,E3bg,Uncertain,B103,,,"pyrimidine, 4-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5956,CSc1cc(N)ncn1,"InChI=1S/C5H7N3S/c1-9-5-2-4(6)7-3-8-5/h2-3H,1H3,(H2,6,7,8)",pKaH1,3.94,20,C=0.005M,E3bg,Approximate,B97,,,"pyrimidine, 4-amino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5957,Nc1ncc([N+](=O)[O-])cn1,"InChI=1S/C4H4N4O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H,(H2,5,6,7)",pKaH1,0.32,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B38,,,"pyrimidine, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5957,Nc1ncc([N+](=O)[O-])cn1,"InChI=1S/C4H4N4O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H,(H2,5,6,7)",pKaH2,-8.4,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B38,,,"pyrimidine, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5958,Nc1ncncc1[N+](=O)[O-],"InChI=1S/C4H4N4O2/c5-4-3(8(9)10)1-6-2-7-4/h1-2H,(H2,5,6,7)",pKaH1,1.98,20,"Ho scale, aq. HCl solutions",O6,Approximate,B48,,,"pyrimidine, 4-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5959,Nc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1,"InChI=1S/C10H8N4O2/c11-10-12-5-8(6-13-10)7-1-3-9(4-2-7)14(15)16/h1-6H,(H2,11,12,13)",pKaH1,2.7,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5960,Nc1nc(C=Cc2ccccc2)ncc1[N+](=O)[O-],"InChI=1S/C12H10N4O2/c13-12-10(16(17)18)8-14-11(15-12)7-6-9-4-2-1-3-5-9/h1-8H,(H2,13,14,15)",pKaH1,2.3,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4-amino-5-nitro-2-styryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5961,Nc1ncc(-c2ccccc2)cn1,"InChI=1S/C10H9N3/c11-10-12-6-9(7-13-10)8-4-2-1-3-5-8/h1-7H,(H2,11,12,13)",pKaH1,3.32,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5962,Cn1cc(-c2ccc(N)cc2)cnc1=N,"InChI=1S/C11H12N4/c1-15-7-9(6-14-11(15)13)8-2-4-10(12)5-3-8/h2-7,13H,12H2,1H3",pKaH1,10.97,20,"I=0.01, “practical” constants",O5,Approximate,B76b,,,"pyrimidine, 5-(4-aminophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5962,Cn1cc(-c2ccc(N)cc2)cnc1=N,"InChI=1S/C11H12N4/c1-15-7-9(6-14-11(15)13)8-2-4-10(12)5-3-8/h2-7,13H,12H2,1H3",pKaH2,3.41,20,"I=0.01, “practical” constants",O5,Approximate,B76b,,,"pyrimidine, 5-(4-aminophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5963,Cc1nc(=N)n(C)c(C)c1-c1ccc(N)cc1,"InChI=1S/C13H16N4/c1-8-12(9(2)17(3)13(15)16-8)10-4-6-11(14)7-5-10/h4-7,15H,14H2,1-3H3",pKaH1,11.71,20,C=10-4M I=0.01,O5,Approximate,B76a,,,"pyrimidine, 5-(4-aminophenyl)-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5963,Cc1nc(=N)n(C)c(C)c1-c1ccc(N)cc1,"InChI=1S/C13H16N4/c1-8-12(9(2)17(3)13(15)16-8)10-4-6-11(14)7-5-10/h4-7,15H,14H2,1-3H3",pKaH2,3.64,20,C=10-4M I=0.01,O5,Approximate,B76a,,,"pyrimidine, 5-(4-aminophenyl)-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5964,Cn1cc(-c2ccc(N)cc2)cnc1=O,"InChI=1S/C11H11N3O/c1-14-7-9(6-13-11(14)15)8-2-4-10(12)5-3-8/h2-7H,12H2,1H3",pKaH1,3.91,20,I=0.01,O5,Approximate,B92,,,"pyrimidine, 5-p-aminophenyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5964,Cn1cc(-c2ccc(N)cc2)cnc1=O,"InChI=1S/C11H11N3O/c1-14-7-9(6-13-11(14)15)8-2-4-10(12)5-3-8/h2-7H,12H2,1H3",pKaH2,1.82,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B92,,,"pyrimidine, 5-p-aminophenyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5965,CNc1nc(C)c(-c2ccc(N)cc2)c(C)n1,"InChI=1S/C13H16N4/c1-8-12(9(2)17-13(15-3)16-8)10-4-6-11(14)7-5-10/h4-7H,14H2,1-3H3,(H,15,16,17)",pKaH1,5.29,20,"C=10-4M, I=0.01, corrected for pK overlap",O5,Approximate,B76a,,,"pyrimidine, 5-(4-aminophenyl)-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5965,CNc1nc(C)c(-c2ccc(N)cc2)c(C)n1,"InChI=1S/C13H16N4/c1-8-12(9(2)17-13(15-3)16-8)10-4-6-11(14)7-5-10/h4-7H,14H2,1-3H3,(H,15,16,17)",pKaH2,3.77,20,"C=10-4M, I=0.01, corrected for pK overlap",O5,Approximate,B76a,,,"pyrimidine, 5-(4-aminophenyl)-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5966,COc1ncc(-c2ccc(N)cc2)cn1,"InChI=1S/C11H11N3O/c1-15-11-13-6-9(7-14-11)8-2-4-10(12)5-3-8/h2-7H,12H2,1H3",pKaH1,4.02,20,I=0.01,O5,Approximate,B92,,,"pyrimidine, 5-p-aminophenyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5966,COc1ncc(-c2ccc(N)cc2)cn1,"InChI=1S/C11H11N3O/c1-15-11-13-6-9(7-14-11)8-2-4-10(12)5-3-8/h2-7H,12H2,1H3",pKaH2,0.37,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 5-p-aminophenyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5967,CNc1ncc(-c2ccc(N)cc2)cn1,"InChI=1S/C11H12N4/c1-13-11-14-6-9(7-15-11)8-2-4-10(12)5-3-8/h2-7H,12H2,1H3,(H,13,14,15)",pKaH1,4.25,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 5-(4-aminophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5967,CNc1ncc(-c2ccc(N)cc2)cn1,"InChI=1S/C11H12N4/c1-13-11-14-6-9(7-15-11)8-2-4-10(12)5-3-8/h2-7H,12H2,1H3,(H,13,14,15)",pKaH2,2.99,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 5-(4-aminophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5968,Nc1ccccc1Sc1cnc(O)nc1O,"InChI=1S/C10H9N3O2S/c11-6-3-1-2-4-7(6)16-8-5-12-10(15)13-9(8)14/h1-5H,11H2,(H2,12,13,14,15)",pKaH1,2.99,not_stated,,O5,Uncertain,R23,,,"pyrimidine, 5-(2-amino)phenylthio-2,4-dihydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp5968,Nc1ccccc1Sc1cnc(O)nc1O,"InChI=1S/C10H9N3O2S/c11-6-3-1-2-4-7(6)16-8-5-12-10(15)13-9(8)14/h1-5H,11H2,(H2,12,13,14,15)",pKa1,8.3,not_stated,,O5,Uncertain,R23,,,"pyrimidine, 5-(2-amino)phenylthio-2,4-dihydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp5969,Nc1cc(N2CCCCC2)ncn1,"InChI=1S/C9H14N4/c10-8-6-9(12-7-11-8)13-4-2-1-3-5-13/h6-7H,1-5H2,(H2,10,11,12)",pKaH1,5.85,,,,,S9,,,"pyrimidine, 4-amino-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5970,NC1CN=CNC1,"InChI=1S/C4H9N3/c5-4-1-6-3-7-2-4/h3-4H,1-2,5H2,(H,6,7)",pKaH1,>12,20,I=0.01,O6,,E22,,,"pyrimidine, 5-amino-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5970,NC1CN=CNC1,"InChI=1S/C4H9N3/c5-4-1-6-3-7-2-4/h3-4H,1-2,5H2,(H,6,7)",pKaH2,5.89,20,I=0.01,O5,Approximate,E22,,,"pyrimidine, 5-amino-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5971,CN1C=CC(N)N(C)C1=O,"InChI=1S/C6H11N3O/c1-8-4-3-5(7)9(2)6(8)10/h3-5H,7H2,1-2H3",pKaH1,4.25,,No details,,Uncertain,W12,,,"pyrimidine, 4-amino-1,2,3,4-tetrahydro-1,3-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5972,Nc1c(NCCO)[nH]c(=O)[nH]c1=O,"InChI=1S/C6H10N4O3/c7-3-4(8-1-2-11)9-6(13)10-5(3)12/h11H,1-2,7H2,(H3,8,9,10,12,13)",pKaH1,4.13,20,"C=6x10-5M, as sulphate, aqueous solutions unstable",O5,Uncertain,B20,,,"pyrimidine, 5-amino-1,2,3,4-tetrahydro-6-(β-hydroxyethylamino)2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aqueous -perrin_supp5973,NC1=NC(=O)CCN1,"InChI=1S/C4H7N3O/c5-4-6-2-1-3(8)7-4/h1-2H2,(H3,5,6,7,8)",pKaH1,7.05,,No details,,Uncertain,G25,,,"pyrimidine, 2-amino-3,4,5,6-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5974,Cc1ccc(-c2cnc(N)nc2)cc1,"InChI=1S/C11H11N3/c1-8-2-4-9(5-3-8)10-6-13-11(12)14-7-10/h2-7H,1H3,(H2,12,13,14)",pKaH1,3.34,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5975,Nc1ccnc(C(F)(F)F)n1,"InChI=1S/C5H4F3N3/c6-5(7,8)4-10-2-1-3(9)11-4/h1-2H,(H2,9,10,11)",pKaH1,1.39,,No details,O,Uncertain,B31,,,"pyrimidine, 4-amino-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5976,Cn1cc(Nc2ccccc2)cnc1=N,"InChI=1S/C11H12N4/c1-15-8-10(7-13-11(15)12)14-9-5-3-2-4-6-9/h2-8,12,14H,1H3",pKaH1,10.97,20,"C=7x10 M, as hydriodide, I=0.01",O5,Uncertain,B78,,,"pyrimidine, 5-(p-anilino)-1,2-dihydro-2-imino-1-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5977,O=C(Nc1ncccn1)c1ccccc1,"InChI=1S/C11H9N3O/c15-10(9-5-2-1-3-6-9)14-11-12-7-4-8-13-11/h1-8H,(H,12,13,14,15)",pKaH1,1.56,20,Ho scale,O6,Approximate,E22,,,"pyrimidine, 2-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5977,O=C(Nc1ncccn1)c1ccccc1,"InChI=1S/C11H9N3O/c15-10(9-5-2-1-3-6-9)14-11-12-7-4-8-13-11/h1-8H,(H,12,13,14,15)",pKa1,11.2,20,I=0.01,O5,Approximate,E22,,,"pyrimidine, 2-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5978,O=C(NC1=NCCCN1)c1ccccc1,"InChI=1S/C11H13N3O/c15-10(9-5-2-1-3-6-9)14-11-12-7-4-8-13-11/h1-3,5-6H,4,7-8H2,(H2,12,13,14,15)",pKaH1,7.12,20,I=0.01,O5,Approximate,E22,,,"pyrimidine, 2-benzamido-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5979,c1ccc(CNc2ncccn2)cc1,"InChI=1S/C11H11N3/c1-2-5-10(6-3-1)9-14-11-12-7-4-8-13-11/h1-8H,9H2,(H,12,13,14)",pKaH1,3.55,20,C=0.001M,E3bg,Approximate,B88,,,"pyrimidine, 2-benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5980,c1ccc(CN=c2ncccn2Cc2ccccc2)cc1,"InChI=1S/C18H17N3/c1-3-8-16(9-4-1)14-20-18-19-12-7-13-21(18)15-17-10-5-2-6-11-17/h1-13H,14-15H2",pKaH1,10.55,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 1-benzyl-2-benzylimino-1,2-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5981,NNc1nc(Cc2ccccc2)nc(NN)c1[N+](=O)[O-],"InChI=1S/C11H13N7O2/c12-16-10-9(18(19)20)11(17-13)15-8(14-10)6-7-4-2-1-3-5-7/h1-5H,6,12-13H2,(H2,14,15,16,17)",pKaH1,4.06,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 2-benzyl-4,6-dihydrazino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5982,N=c1ncccn1Cc1ccccc1,"InChI=1S/C11H11N3/c12-11-13-7-4-8-14(11)9-10-5-2-1-3-6-10/h1-8,12H,9H2",pKaH1,10.11,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 1-benzyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5983,CC(C)N=c1ncccn1Cc1ccccc1,"InChI=1S/C14H17N3/c1-12(2)16-14-15-9-6-10-17(14)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3",pKaH1,11.5,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 1-benzyl-1,2-dihydro-2-isopropylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5984,CN=c1ncccn1Cc1ccccc1,"InChI=1S/C12H13N3/c1-13-12-14-8-5-9-15(12)10-11-6-3-2-4-7-11/h2-9H,10H2,1H3",pKaH1,11.12,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 1-benzyl-1,2-dihydro-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5985,CC(C)n1cccnc1=NCc1ccccc1,"InChI=1S/C14H17N3/c1-12(2)17-10-6-9-15-14(17)16-11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3",pKaH1,11.16,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 2-benzylimino-1,2-dihydro-1-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5986,Cn1cccnc1=NCc1ccccc1,"InChI=1S/C12H13N3/c1-15-9-5-8-13-12(15)14-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3",pKaH1,11.12,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 2-benzylimino-1,2-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5987,O=[N+]([O-])c1cnc(Cc2ccccc2)nc1,"InChI=1S/C11H9N3O2/c15-14(16)10-7-12-11(13-8-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2",pKaH1,0.51,20,aq. HCl solutions,O6,Approximate,B49,,,"pyrimidine, 2-benzyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp5988,Cc1cc(C)n(OCc2ccccc2)c(=O)n1,"InChI=1S/C13H14N2O2/c1-10-8-11(2)15(13(16)14-10)17-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3",pKaH1,3.1,30,"I=0.1(NaCl), ""mixed"" constant",E3dg,Uncertain,Z11,,,"pyrimidine, 1-benzyloxy-1,2-dihydro-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5989,Cc1nc(O)nc(O)c1N(CCCl)CCCl,"InChI=1S/C9H13Cl2N3O2/c1-6-7(8(15)13-9(16)12-6)14(4-2-10)5-3-11/h2-5H2,1H3,(H2,12,13,15,16)",pKb1,10.3,10.3,,E,,E25,,,"pyrimidine, 5-[bis(2-chloroethyl)]amino-2,4-dihydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp5989,Cc1nc(O)nc(O)c1N(CCCl)CCCl,"InChI=1S/C9H13Cl2N3O2/c1-6-7(8(15)13-9(16)12-6)14(4-2-10)5-3-11/h2-5H2,1H3,(H2,12,13,15,16)",pKb2,12.2,10.3,,E,,E25,,,"pyrimidine, 5-[bis(2-chloroethyl)]amino-2,4-dihydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp5990,CN(C)c1ccnc(N(C)C)n1,"InChI=1S/C8H14N4/c1-11(2)7-5-6-9-8(10-7)12(3)4/h5-6H,1-4H3",pKaH1,8.16,20,C=0.005M,E3bg,Uncertain,B101,,,"pyrimidine, 2.4-bisdimethylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp5991,CN(C)c1nc(O)c([N+](=O)[O-])c(N(C)C)n1,"InChI=1S/C8H13N5O3/c1-11(2)6-5(13(15)16)7(14)10-8(9-6)12(3)4/h1-4H3,(H,9,10,14)",pKaH1,-1.59,20,,O6,Uncertain,Z10,,,"pyrimidine, 2,4-bisdimethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5991,CN(C)c1nc(O)c([N+](=O)[O-])c(N(C)C)n1,"InChI=1S/C8H13N5O3/c1-11(2)6-5(13(15)16)7(14)10-8(9-6)12(3)4/h1-4H3,(H,9,10,14)",pKa1,8.52,20,,O5,Uncertain,Z10,,,"pyrimidine, 2,4-bisdimethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5992,CCNc1ncnc(O)c1NCC,"InChI=1S/C8H14N4O/c1-3-9-6-7(10-4-2)11-5-12-8(6)13/h5,9H,3-4H2,1-2H3,(H2,10,11,12,13)",pKaH1,4.83,20,,,,S58,,,"pyrimidine, 4,5-bisethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5992,CCNc1ncnc(O)c1NCC,"InChI=1S/C8H14N4O/c1-3-9-6-7(10-4-2)11-5-12-8(6)13/h5,9H,3-4H2,1-2H3,(H2,10,11,12,13)",pKa1,10.05,20,,,,S58,,,"pyrimidine, 4,5-bisethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5993,CNc1nc(SC)nc(NC)c1[N+](=O)[O-],"InChI=1S/C7H11N5O2S/c1-8-5-4(12(13)14)6(9-2)11-7(10-5)15-3/h1-3H3,(H2,8,9,10,11)",pKaH1,1.55,20,,O6,Approximate,B90,,,"pyrimidine, 4,6-bismethylamino-2-methylthio-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5994,CNc1ncnc(NC)c1[N+](=O)[O-],"InChI=1S/C6H9N5O2/c1-7-5-4(11(12)13)6(8-2)10-3-9-5/h3H,1-2H3,(H2,7,8,9,10)",pKaH1,2.52,20,,O5,Approximate,B90,,,"pyrimidine, 4,6-bismethylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5995,CSc1cc(SC)ncn1,"InChI=1S/C6H8N2S2/c1-9-5-3-6(10-2)8-4-7-5/h3-4H,1-2H3",pKaH1,1.56,21,4% ethanol,O5,Uncertain,S50,,,"pyrimidine, 4,6-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,4% ethanol -perrin_supp5995,CSc1cc(SC)ncn1,"InChI=1S/C6H8N2S2/c1-9-5-3-6(10-2)8-4-7-5/h3-4H,1-2H3",pKaH2,-5.6,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4,6-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp5996,Brc1ncccn1,InChI=1S/C4H3BrN2/c5-4-6-2-1-3-7-4/h1-3H,pKaH1,-1.63,20,"C=7x10-5M, in aq. HCl solutions",O6,Uncertain,B73,,,"pyrimidine, 2-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp5997,C=C(Br)C=CC1(C(C)C)C(=O)N(CCN2CCOCC2)C(=O)N=C1O,"InChI=1S/C17H24BrN3O4/c1-12(2)17(5-4-13(3)18)14(22)19-16(24)21(15(17)23)7-6-20-8-10-25-11-9-20/h4-5,12H,3,6-11H2,1-2H3,(H,19,22,24)",pKaH1,4.98,20,C=0.001M,E3bg,Approximate,M14,,,"pyrimidine, 5-(3-bromobutadienyl)-1,2,5,6-tetrahydro-4-hydroxy-5-isopropyl-1-(2-morpholinoethyl)-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5997,C=C(Br)C=CC1(C(C)C)C(=O)N(CCN2CCOCC2)C(=O)N=C1O,"InChI=1S/C17H24BrN3O4/c1-12(2)17(5-4-13(3)18)14(22)19-16(24)21(15(17)23)7-6-20-8-10-25-11-9-20/h4-5,12H,3,6-11H2,1-2H3,(H,19,22,24)",pKa1,8.64,20,C=0.001M,E3bg,Approximate,M14,,,"pyrimidine, 5-(3-bromobutadienyl)-1,2,5,6-tetrahydro-4-hydroxy-5-isopropyl-1-(2-morpholinoethyl)-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp5998,CCCCNc1ncc(Br)cn1,"InChI=1S/C8H12BrN3/c1-2-3-4-10-8-11-5-7(9)6-12-8/h5-6H,2-4H2,1H3,(H,10,11,12)",pKaH1,2.19,20,Ho scale and I=0.01 buffers,"O5, O6",Approximate,B85,,,"pyrimidine, 5-bromo-2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp5999,CC(C)(C)Nc1ncc(Br)cn1,"InChI=1S/C8H12BrN3/c1-8(2,3)12-7-10-4-6(9)5-11-7/h4-5H,1-3H3,(H,10,11,12)",pKaH1,2.12,20,Ho scale and I=0.01 buffers,"O5, O6",Approximate,B85,,,"pyrimidine, 5-bromo-2-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6000,CCCCNc1ncncc1Br,"InChI=1S/C8H12BrN3/c1-2-3-4-11-8-7(9)5-10-6-12-8/h5-6H,2-4H2,1H3,(H,10,11,12)",pKaH1,4.44,20,I=0.01,O5,Approximate,B85,,,"pyrimidine, 5-bromo-4-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6001,CC(C)(C)Nc1ncncc1Br,"InChI=1S/C8H12BrN3/c1-8(2,3)12-7-6(9)4-10-5-11-7/h4-5H,1-3H3,(H,10,11,12)",pKaH1,4.64,20,I=0.01,O5,Approximate,B85,,,"pyrimidine, 5-bromo-4-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6002,Cn1cc(Br)c(C(C)(C)C)nc1=N,"InChI=1S/C9H14BrN3/c1-9(2,3)7-6(10)5-13(4)8(11)12-7/h5,11H,1-4H3",pKaH1,11.17,20,,O5,Approximate,B96,,,"pyrimidine, 5-bromo-4-t-butyl-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6004,Cc1nc(=N)n(C)cc1Br,"InChI=1S/C6H8BrN3/c1-4-5(7)3-10(2)6(8)9-4/h3,8H,1-2H3",pKaH1,10.28,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6005,Cn1cc(Br)cnc1=N,"InChI=1S/C5H6BrN3/c1-9-3-4(6)2-8-5(9)7/h2-3,7H,1H3",pKaH1,10.41,10,"""Practical constant, I=0.1(NaCl)",O5,Approximate,P20,,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6005,Cn1cc(Br)cnc1=N,"InChI=1S/C5H6BrN3/c1-9-3-4(6)2-8-5(9)7/h2-3,7H,1H3",pKaH1,10.12,20,"""Practical' constant, I=0.1(NaCl)",O5,Approximate,P20,,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6005,Cn1cc(Br)cnc1=N,"InChI=1S/C5H6BrN3/c1-9-3-4(6)2-8-5(9)7/h2-3,7H,1H3",pKaH1,9.97,20,Extrapolated to I=0,O5,Approximate,P20,,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6006,Cc1nc(=N)n(C)c(C)c1Br,"InChI=1S/C7H10BrN3/c1-4-6(8)5(2)11(3)7(9)10-4/h9H,1-3H3",pKaH1,11,20,I=0.01,O5,Uncertain,B88,,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6007,CN=c1ncc(Br)cn1C,"InChI=1S/C6H8BrN3/c1-8-6-9-3-5(7)4-10(6)2/h3-4H,1-2H3",pKaH1,10.62,20,I=0.01,O5,Approximate,B101,,,"pyrimidine, 5-bromo-1,2-dihydro-1-methyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6008,Cn1cc(Br)cnc1=O,"InChI=1S/C5H5BrN2O/c1-8-3-4(6)2-7-5(8)9/h2-3H,1H3",pKaH1,0.55,20,"Ho scale, aq. HCl solutions",O6,Approximate,B91,,,"pyrimidine, 5-bromo-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6009,Cn1cncc(Br)c1=O,"InChI=1S/C5H5BrN2O/c1-8-3-7-2-4(6)5(8)9/h2-3H,1H3",pKaH1,0.14,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B91,,,"pyrimidine, 5-bromo-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6010,CNc1nc(N(C)C)ncc1Br,"InChI=1S/C7H11BrN4/c1-9-6-5(8)4-10-7(11-6)12(2)3/h4H,1-3H3,(H,9,10,11)",pKaH1,6.47,20,C=0.005M,E3bg,Uncertain,B101,,,"pyrimidine, 5-bromo-2-dimethylamino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6011,CNc1ncc(Br)c(N(C)C)n1,"InChI=1S/C7H11BrN4/c1-9-7-10-4-5(8)6(11-7)12(2)3/h4H,1-3H3,(H,9,10,11)",pKaH1,6.1,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 5-bromo-4-dimethylamino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6012,CNc1nc(C)c(Br)c(C)n1,"InChI=1S/C7H10BrN3/c1-4-6(8)5(2)11-7(9-3)10-4/h1-3H3,(H,9,10,11)",pKaH1,3.52,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 5-bromo-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6013,CC(C)CCC(C)Nc1ncc(Br)cn1,"InChI=1S/C11H18BrN3/c1-8(2)4-5-9(3)15-11-13-6-10(12)7-14-11/h6-9H,4-5H2,1-3H3,(H,13,14,15)",pKaH1,2.2,20,"C=8x10-5M, in aq. HCl solutions",O6,Approximate,B73,,,"pyrimidine, 5-bromo-2-(1,4-dimethylpentyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6014,CCOc1ncc(Br)cn1,"InChI=1S/C6H7BrN2O/c1-2-10-6-8-3-5(7)4-9-6/h3-4H,2H2,1H3",pKaH1,-0.42,20,Ho scale,O6,Uncertain,B91,,,"pyrimidine, 5-bromo-2-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6015,CCNc1ncc(Br)cn1,"InChI=1S/C6H8BrN3/c1-2-8-6-9-3-5(7)4-10-6/h3-4H,2H2,1H3,(H,8,9,10)",pKaH1,2.1,20,"Ho scale, aq. HCl solutions",O6,Approximate,B88,,,"pyrimidine, 5-bromo-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6016,CCn1cc(Br)cnc1=N,"InChI=1S/C6H8BrN3/c1-2-10-4-5(7)3-9-6(10)8/h3-4,8H,2H2,1H3",pKaH1,10.52,10,"""Practical"" constant, I=0.1(NaCl)",O5,Approximate,P20,,,"pyrimidine, 5-bromo-1-ethyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6016,CCn1cc(Br)cnc1=N,"InChI=1S/C6H8BrN3/c1-2-10-4-5(7)3-9-6(10)8/h3-4,8H,2H2,1H3",pKaH1,10.2,20,"""Practical"" constant, I=0.1(NaCl)",O5,Approximate,P20,,,"pyrimidine, 5-bromo-1-ethyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6016,CCn1cc(Br)cnc1=N,"InChI=1S/C6H8BrN3/c1-2-10-4-5(7)3-9-6(10)8/h3-4,8H,2H2,1H3",pKaH1,9.89,30,"""Practical"" constant, I=0.1(NaCl)",O5,Approximate,P20,,,"pyrimidine, 5-bromo-1-ethyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6017,CCn1cc(Br)cnc1=O,"InChI=1S/C6H7BrN2O/c1-2-9-4-5(7)3-8-6(9)10/h3-4H,2H2,1H3",pKaH1,0.62,20,"Ho scale, aq. HCl solutions",O6,Approximate,B91,,,"pyrimidine, 5-bromo-1-ethyl-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6018,Oc1ncc(Br)cn1,"InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)",pKaH1,0.44,20,"Ho scale, aq. HCl solutions",O6,Approximate,B91,,,"pyrimidine, 5-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6018,Oc1ncc(Br)cn1,"InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)",pKa1,7.36,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 5-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6019,Oc1ncncc1Br,"InChI=1S/C4H3BrN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)",pKaH1,0.43,20,"Ho scale, aq. HCl solutions",O6,Approximate,B91,,,"pyrimidine, 5-bromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6019,Oc1ncncc1Br,"InChI=1S/C4H3BrN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)",pKa1,7.2,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 5-bromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6020,CC(C)CCNc1ncc(Br)cn1,"InChI=1S/C9H14BrN3/c1-7(2)3-4-11-9-12-5-8(10)6-13-9/h5-7H,3-4H2,1-2H3,(H,11,12,13)",pKaH1,2.31,20,In HCl and chloroacetate buffers,"O5, O6",Uncertain,B73,,,"pyrimidine, 5-bromo-2-isopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6021,Sc1ncc(Br)cn1,"InChI=1S/C4H3BrN2S/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)",pKaH1,-0.43,20,Ho scale,O6,Uncertain,B91,,,"pyrimidine, 5-bromo-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6021,Sc1ncc(Br)cn1,"InChI=1S/C4H3BrN2S/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)",pKa1,5.52,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 5-bromo-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6022,Sc1ncncc1Br,"InChI=1S/C4H3BrN2S/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)",pKaH1,-0.46,20,Ho scale,O6,Uncertain,B91,,,"pyrimidine, 5-bromo-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6022,Sc1ncncc1Br,"InChI=1S/C4H3BrN2S/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)",pKa1,5.65,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 5-bromo-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6023,COc1ncc(Br)cn1,"InChI=1S/C5H5BrN2O/c1-9-5-7-2-4(6)3-8-5/h2-3H,1H3",pKaH1,-0.77,20,,O6,Uncertain,B85,,,"pyrimidine, 5-bromo-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6024,COc1ncncc1Br,"InChI=1S/C5H5BrN2O/c1-9-5-4(6)2-7-3-8-5/h2-3H,1H3",pKaH1,1.35,20,"Ho scale, aq. HCl solutions",O6,Approximate,B85,,,"pyrimidine, 5-bromo-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6025,CNc1ncc(Br)c(C)n1,"InChI=1S/C6H8BrN3/c1-4-5(7)3-9-6(8-2)10-4/h3H,1-2H3,(H,8,9,10)",pKaH1,2.85,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 5-bromo-4-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6026,CSc1ncc(Br)cn1,"InChI=1S/C5H5BrN2S/c1-9-5-7-2-4(6)3-8-5/h2-3H,1H3",pKaH1,-0.9,20,Ho scale,O6,Uncertain,B85,,,"pyrimidine, 5-bromo-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6027,CSc1ncncc1Br,"InChI=1S/C5H5BrN2S/c1-9-5-4(6)2-7-3-8-5/h2-3H,1H3",pKaH1,1.02,20,"Ho scale, aq. HCl solutions",O6,Approximate,B85,,,"pyrimidine, 5-bromo-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6028,Cn1cc(-c2ccc(Br)cc2)cnc1=N,"InChI=1S/C11H10BrN3/c1-15-7-9(6-14-11(15)13)8-2-4-10(12)5-3-8/h2-7,13H,1H3",pKaH1,10.45,20,"I=0.01, constant",O5,Approximate,B76b,,,"pyrimidine, 5-(4-bromophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6029,Cn1cc(-c2ccc(Br)cc2)cnc1=O,"InChI=1S/C11H9BrN2O/c1-14-7-9(6-13-11(14)15)8-2-4-10(12)5-3-8/h2-7H,1H3",pKaH1,1.89,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 5-p-bromophenyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6030,Oc1ncc(-c2ccc(Br)cc2)cn1,"InChI=1S/C10H7BrN2O/c11-9-3-1-7(2-4-9)8-5-12-10(14)13-6-8/h1-6H,(H,12,13,14)",pKaH1,1.63,20,"C=7x10-5M, in aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 5-p-bromophenyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6030,Oc1ncc(-c2ccc(Br)cc2)cn1,"InChI=1S/C10H7BrN2O/c11-9-3-1-7(2-4-9)8-5-12-10(14)13-6-8/h1-6H,(H,12,13,14)",pKa1,8.56,20,"C=6x10-5M, I=0.05",O5,Approximate,B92,,,"pyrimidine, 5-p-bromophenyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6031,COc1ncc(-c2ccc(Br)cc2)cn1,"InChI=1S/C11H9BrN2O/c1-15-11-13-6-9(7-14-11)8-2-4-10(12)5-3-8/h2-7H,1H3",pKaH1,0.61,20,HCl solutions,O6,Approximate,B92,,,"pyrimidine, 5-p-bromophenyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6032,CNc1ncc(-c2ccc(Br)cc2)cn1,"InChI=1S/C11H10BrN3/c1-13-11-14-6-9(7-15-11)8-2-4-10(12)5-3-8/h2-7H,1H3,(H,13,14,15)",pKaH1,3.17,20,"I=0.01, ""practical"" constant",O5,Approximate,B76b,,,"pyrimidine, 5-(4-bromophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6033,CCCCOc1ncccn1,"InChI=1S/C8H12N2O/c1-2-3-7-11-8-9-5-4-6-10-8/h4-6H,2-3,7H2,1H3",pKaH1,1.35,20,"Ho scale, in aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-butoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6034,CCC(C)Oc1ncccn1,"InChI=1S/C8H12N2O/c1-3-7(2)11-8-9-5-4-6-10-8/h4-7H,3H2,1-2H3",pKaH1,1.63,20,"Ho scale, in aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-sec-butoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6035,CCCCNc1ccncn1,"InChI=1S/C8H13N3/c1-2-3-5-10-8-4-6-9-7-11-8/h4,6-7H,2-3,5H2,1H3,(H,9,10,11)",pKaH1,6.4,20,"Ho scale, in aq. HCl solutions",O5,Approximate,B84,,,"pyrimidine, 4-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6036,CC(C)(C)Nc1ncccn1,"InChI=1S/C8H13N3/c1-8(2,3)11-7-9-5-4-6-10-7/h4-6H,1-3H3,(H,9,10,11)",pKaH1,4.23,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6037,CC(C)(C)Nc1ccncn1,"InChI=1S/C8H13N3/c1-8(2,3)11-7-4-5-9-6-10-7/h4-6H,1-3H3,(H,9,10,11)",pKaH1,6.57,20,C=0.001M,E3bg,Approximate,B91,,,"pyrimidine, 4-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6038,CCCCNc1nc(C)cc(C)n1,"InChI=1S/C10H17N3/c1-4-5-6-11-10-12-8(2)7-9(3)13-10/h7H,4-6H2,1-3H3,(H,11,12,13)",pKaH1,5.27,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-butylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6039,CCCCNc1cc(C)nc(C)n1,"InChI=1S/C10H17N3/c1-4-5-6-11-10-7-8(2)12-9(3)13-10/h7H,4-6H2,1-3H3,(H,11,12,13)",pKaH1,7.41,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 4-butylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6040,CCC(C)Nc1nc(C)cc(C)n1,"InChI=1S/C10H17N3/c1-5-7(2)11-10-12-8(3)6-9(4)13-10/h6-7H,5H2,1-4H3,(H,11,12,13)",pKaH1,5.12,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-sec-butylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6041,CCC(C)Nc1cc(C)nc(C)n1,"InChI=1S/C10H17N3/c1-5-7(2)12-10-6-8(3)11-9(4)13-10/h6-7H,5H2,1-4H3,(H,11,12,13)",pKaH1,7.6,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 4-sec-butylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6042,Cc1cc(C)nc(NC(C)(C)C)n1,"InChI=1S/C10H17N3/c1-7-6-8(2)12-9(11-7)13-10(3,4)5/h6H,1-5H3,(H,11,12,13)",pKaH1,5.72,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-t-butylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6043,Cc1cc(NC(C)(C)C)nc(C)n1,"InChI=1S/C10H17N3/c1-7-6-9(12-8(2)11-7)13-10(3,4)5/h6H,1-5H3,(H,11,12,13)",pKaH1,7.86,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 4-t-butylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6044,CCCCNc1nccc(C)n1,"InChI=1S/C9H15N3/c1-3-4-6-10-9-11-7-5-8(2)12-9/h5,7H,3-4,6H2,1-2H3,(H,10,11,12)",pKaH1,4.66,20,I=0.01,O5,Approximate,B85,,,"pyrimidine, 2-butylamino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6045,CCCCNc1ncc([N+](=O)[O-])cn1,"InChI=1S/C8H12N4O2/c1-2-3-4-9-8-10-5-7(6-11-8)12(13)14/h5-6H,2-4H2,1H3,(H,9,10,11)",pKaH1,0.06,20,"Ho scale, aq. HCl solutions",O6,Approximate,B85,,,"pyrimidine, 2-butylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6046,CC(C)(C)Nc1ncc([N+](=O)[O-])cn1,"InChI=1S/C8H12N4O2/c1-8(2,3)11-7-9-4-6(5-10-7)12(13)14/h4-5H,1-3H3,(H,9,10,11)",pKaH1,0.16,20,"Ho scale, aq. HCl solutions",O6,Approximate,B85,,,"pyrimidine, 2-t-butylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6047,CC(C)(C)Nc1ncncc1[N+](=O)[O-],"InChI=1S/C8H12N4O2/c1-8(2,3)11-7-6(12(13)14)4-9-5-10-7/h4-5H,1-3H3,(H,9,10,11)",pKaH1,2.55,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4-t-butylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6048,CCCCc1nc(O)cc(Cl)n1,"InChI=1S/C8H11ClN2O/c1-2-3-4-7-10-6(9)5-8(12)11-7/h5H,2-4H2,1H3,(H,10,11,12)",pKaH1,-0.97,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B100,,,"pyrimidine, 2-butyl-4-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6048,CCCCc1nc(O)cc(Cl)n1,"InChI=1S/C8H11ClN2O/c1-2-3-4-7-10-6(9)5-8(12)11-7/h5H,2-4H2,1H3,(H,10,11,12)",pKa1,8.3,20,I=0.01,O5,Approximate,B100,,,"pyrimidine, 2-butyl-4-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6049,CCCCc1c(O)ncnc1Cl,"InChI=1S/C8H11ClN2O/c1-2-3-4-6-7(9)10-5-11-8(6)12/h5H,2-4H2,1H3,(H,10,11,12)",pKaH1,-1.1,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B100,,,"pyrimidine, 5-butyl-4-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6049,CCCCc1c(O)ncnc1Cl,"InChI=1S/C8H11ClN2O/c1-2-3-4-6-7(9)10-5-11-8(6)12/h5H,2-4H2,1H3,(H,10,11,12)",pKa1,8.07,20,C=0.005M,E3bg,Approximate,B100,,,"pyrimidine, 5-butyl-4-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6050,Cn1ccc(C(C)(C)C)nc1=N,"InChI=1S/C9H15N3/c1-9(2,3)7-5-6-12(4)8(10)11-7/h5-6,10H,1-4H3",pKaH1,11.64,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 4-t-butyl-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6051,CCCCn1cccnc1=NC,"InChI=1S/C9H15N3/c1-3-4-7-12-8-5-6-11-9(12)10-2/h5-6,8H,3-4,7H2,1-2H3",pKaH1,11.9,20,,O7,Approximate,B79,,,"pyrimidine, 1-butyl-1,2-dihydro-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6052,Cn1ccc(C(C)(C)C)nc1=O,"InChI=1S/C9H14N2O/c1-9(2,3)7-5-6-11(4)8(12)10-7/h5-6H,1-4H3",pKaH1,2.9,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 4-t-butyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6053,CCCCn1cccnc1=O,"InChI=1S/C8H12N2O/c1-2-3-6-10-7-4-5-9-8(10)11/h4-5,7H,2-3,6H2,1H3",pKaH1,2.71,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1-butyl-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6054,CCC(C)n1cccnc1=O,"InChI=1S/C8H12N2O/c1-3-7(2)10-6-4-5-9-8(10)11/h4-7H,3H2,1-2H3",pKaH1,2.95,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1-sec-butyl-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6055,CC(C)(C)n1cccnc1=O,"InChI=1S/C8H12N2O/c1-8(2,3)10-6-4-5-9-7(10)11/h4-6H,1-3H3",pKaH1,3.53,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1-t-butyl-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6056,CCCCc1c(O)ncnc1O,"InChI=1S/C8H12N2O2/c1-2-3-4-6-7(11)9-5-10-8(6)12/h5H,2-4H2,1H3,(H2,9,10,11,12)",pKaH1,-0.54,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B100,,,"pyrimidine, 5-butyl-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6056,CCCCc1c(O)ncnc1O,"InChI=1S/C8H12N2O2/c1-2-3-4-6-7(11)9-5-10-8(6)12/h5H,2-4H2,1H3,(H2,9,10,11,12)",pKa1,6.26,20,C=0.005M,E3bg,Approximate,B100,,,"pyrimidine, 5-butyl-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6057,CC(C)(C)c1ccnc(O)n1,"InChI=1S/C8H12N2O/c1-8(2,3)6-4-5-9-7(11)10-6/h4-5H,1-3H3,(H,9,10,11)",pKaH1,2.78,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 4-t-butyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6057,CC(C)(C)c1ccnc(O)n1,"InChI=1S/C8H12N2O/c1-8(2,3)6-4-5-9-7(11)10-6/h4-5H,1-3H3,(H,9,10,11)",pKa1,10.29,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 4-t-butyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6058,CCCCc1nc(O)cc(S)n1,"InChI=1S/C8H12N2OS/c1-2-3-4-6-9-7(11)5-8(12)10-6/h5H,2-4H2,1H3,(H2,9,10,11,12)",pKaH1,-1.17,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B100,,,"pyrimidine, 2-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6058,CCCCc1nc(O)cc(S)n1,"InChI=1S/C8H12N2OS/c1-2-3-4-6-9-7(11)5-8(12)10-6/h5H,2-4H2,1H3,(H2,9,10,11,12)",pKa1,5.3,20,I=0.01,O5,Approximate,B100,,,"pyrimidine, 2-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6058,CCCCc1nc(O)cc(S)n1,"InChI=1S/C8H12N2OS/c1-2-3-4-6-9-7(11)5-8(12)10-6/h5H,2-4H2,1H3,(H2,9,10,11,12)",pKa2,12.02,20,I=0.01,O7,Approximate,B100,,,"pyrimidine, 2-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6059,CCCCc1c(O)ncnc1S,"InChI=1S/C8H12N2OS/c1-2-3-4-6-7(11)9-5-10-8(6)12/h5H,2-4H2,1H3,(H2,9,10,11,12)",pKaH1,-1.08,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B100,,,"pyrimidine, 5-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6059,CCCCc1c(O)ncnc1S,"InChI=1S/C8H12N2OS/c1-2-3-4-6-7(11)9-5-10-8(6)12/h5H,2-4H2,1H3,(H2,9,10,11,12)",pKa1,5.14,20,I=0.01,O5,Approximate,B100,,,"pyrimidine, 5-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6059,CCCCc1c(O)ncnc1S,"InChI=1S/C8H12N2OS/c1-2-3-4-6-7(11)9-5-10-8(6)12/h5H,2-4H2,1H3,(H2,9,10,11,12)",pKa2,11.96,20,I=0.01,O7,Approximate,B100,,,"pyrimidine, 5-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6060,CCCCc1nc(O)cc(SC)n1,"InChI=1S/C9H14N2OS/c1-3-4-5-7-10-8(12)6-9(11-7)13-2/h6H,3-5H2,1-2H3,(H,10,11,12)",pKaH1,0.48,20,"Ho scale, aq. HCl solutions",O6,Approximate,B100,,,"pyrimidine, 2-butyl-4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6060,CCCCc1nc(O)cc(SC)n1,"InChI=1S/C9H14N2OS/c1-3-4-5-7-10-8(12)6-9(11-7)13-2/h6H,3-5H2,1-2H3,(H,10,11,12)",pKa1,9.44,20,I=0.01,O5,Approximate,B100,,,"pyrimidine, 2-butyl-4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6061,CCCCc1c(O)ncnc1SC,"InChI=1S/C9H14N2OS/c1-3-4-5-7-8(12)10-6-11-9(7)13-2/h6H,3-5H2,1-2H3,(H,10,11,12)",pKaH1,0.4,20,"Ho scale, aq. HCl solutions",O6,Approximate,B100,,,"pyrimidine, 5-butyl-4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6061,CCCCc1c(O)ncnc1SC,"InChI=1S/C9H14N2OS/c1-3-4-5-7-8(12)10-6-11-9(7)13-2/h6H,3-5H2,1-2H3,(H,10,11,12)",pKa1,9.29,20,I=0.01,O5,Approximate,B100,,,"pyrimidine, 5-butyl-4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6062,CCCCN=c1ncccn1C,"InChI=1S/C9H15N3/c1-3-4-6-10-9-11-7-5-8-12(9)2/h5,7-8H,3-4,6H2,1-2H3",pKaH1,12.17,20,,O7,Approximate,B79,,,"pyrimidine, 2-butylimino-1,2-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6063,Cc1nc(=O)n(C)cc1C(N)=O,"InChI=1S/C7H9N3O2/c1-4-5(6(8)11)3-10(2)7(12)9-4/h3H,1-2H3,(H2,8,11)",pKaH1,1.76,20,"Ho scale, aq. HCl solutions",O6,Approximate,B96,,,"pyrimidine, 5-carbamoyl-1,2-dihydro-1,4-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6064,Cc1nc(=N)n(C)cc1C(N)=O,"InChI=1S/C7H10N4O/c1-4-5(6(8)12)3-11(2)7(9)10-4/h3,9H,1-2H3,(H2,8,12)",pKaH1,9.5,20,C=0.001M,E3bg,Approximate,B96,,,"pyrimidine, 5-carbamoyl-1,2-dihydro-2-imino-1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6065,Cn1cc(C(N)=O)cnc1=N,"InChI=1S/C6H8N4O/c1-10-3-4(5(7)11)2-9-6(10)8/h2-3,8H,1H3,(H2,7,11)",pKaH1,9.08,20,I=0.01,O5,Approximate,B94,,,"pyrimidine, 5-carbamoyl-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6066,Cc1nc(=N)n(C)c(C)c1C(N)=O,"InChI=1S/C8H12N4O/c1-4-6(7(9)13)5(2)12(3)8(10)11-4/h10H,1-3H3,(H2,9,13)",pKaH1,~10.2,20,"Rapid-reaction measurements, neutral molecule unstable",O5,Uncertain,B95,,,"pyrimidine, 5-carbamoyl-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6067,Cc1ncc(C(N)=O)c(N(C)C)n1,"InChI=1S/C8H12N4O/c1-5-10-4-6(7(9)13)8(11-5)12(2)3/h4H,1-3H3,(H2,9,13)",pKaH1,5.93,25,,E3bg,Uncertain,M18,,,"pyrimidine, 5-carbamoyl-4-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6068,CNc1nc(C)c(C(N)=O)c(C)n1,"InChI=1S/C8H12N4O/c1-4-6(7(9)13)5(2)12-8(10-3)11-4/h1-3H3,(H2,9,13)(H,10,11,12)",pKaH1,3.57,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 5-carbamoyl-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6069,CNc1ncc(C(N)=O)cn1,"InChI=1S/C6H8N4O/c1-8-6-9-2-4(3-10-6)5(7)11/h2-3H,1H3,(H2,7,11)(H,8,9,10)",pKaH1,2.05,20,"Ho scale, aq. HCl solutions",O6,Approximate,B94,,,"pyrimidine, 5-carbamoyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6070,CNc1ncc(C(N)=O)c(C)n1,"InChI=1S/C7H10N4O/c1-4-5(6(8)12)3-10-7(9-2)11-4/h3H,1-2H3,(H2,8,12)(H,9,10,11)",pKaH1,2.84,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 5-carbamoyl-4-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6071,Cc1ncc(C(=O)O)c(N(C)C)n1,"InChI=1S/C8H11N3O2/c1-5-9-4-6(8(12)13)7(10-5)11(2)3/h4H,1-3H3,(H,12,13)",pKaH1,1.9,25,No details,O,Uncertain,M18,,,"pyrimidine, 5-carboxy-4-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6072,Cc1cc(C)n(OCC(=O)O)c(=O)n1,"InChI=1S/C8H10N2O4/c1-5-3-6(2)10(8(13)9-5)14-4-7(11)12/h3H,4H2,1-2H3,(H,11,12)",pKaH1,2.4,30,"I=0.1(NaCl), “mixed” constants",E3dg,Uncertain,Z11,,,"pyrimidine, 1-carboxymethoxy-1,2-dihydro-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6072,Cc1cc(C)n(OCC(=O)O)c(=O)n1,"InChI=1S/C8H10N2O4/c1-5-3-6(2)10(8(13)9-5)14-4-7(11)12/h3H,4H2,1-2H3,(H,11,12)",pKa1,3,30,"I=0.1(NaCl), “mixed” constants",E3dg,Uncertain,Z11,,,"pyrimidine, 1-carboxymethoxy-1,2-dihydro-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6073,Clc1ncccn1,InChI=1S/C4H3ClN2/c5-4-6-2-1-3-7-4/h1-3H,pKaH1,-1.9,20,"C=7x10-5M, in aq. HCl solutions",O6,Uncertain,B73,,,"pyrimidine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp6074,CN(C)c1cc(Cl)nc(N(C)C)n1,"InChI=1S/C8H13ClN4/c1-12(2)7-5-6(9)10-8(11-7)13(3)4/h5H,1-4H3",pKaH1,3.64,20,I=0.01,O5,Approximate,B101,,,"pyrimidine, 4-chloro-2,6-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6075,OCCN(CCO)c1ccnc(Cl)n1,"InChI=1S/C8H12ClN3O2/c9-8-10-2-1-7(11-8)12(3-5-13)4-6-14/h1-2,13-14H,3-6H2",pKaH1,3.7,not stated,C=0.001M,E3bg,Uncertain,N3,,,"pyrimidine, 2-chloro-4-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6076,CNc1cc(Cl)nc(NC)n1,"InChI=1S/C6H9ClN4/c1-8-5-3-4(7)10-6(9-2)11-5/h3H,1-2H3,(H2,8,9,10,11)",pKaH1,4.04,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 4-chloro-2,6-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6077,Cn1cc(Cl)cnc1=N,"InChI=1S/C5H6ClN3/c1-9-3-4(6)2-8-5(9)7/h2-3,7H,1H3",pKaH1,10.19,20,"“Practical” constant, I=0.1(NaCl)",O5,Approximate,P20,,,"pyrimidine, 5-chloro-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6078,CNc1cc(Cl)n(C)c(=N)n1,"InChI=1S/C6H9ClN4/c1-9-5-3-4(7)11(2)6(8)10-5/h3H,1-2H3,(H2,8,9,10)",pKaH1,12.17,20,,O7,Uncertain,B101,,,"pyrimidine, 4-chloro-2,3-dihydro-2-imino-3-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6079,CNc1nc(=N)cc(Cl)n1C,"InChI=1S/C6H9ClN4/c1-9-6-10-5(8)3-4(7)11(6)2/h3H,1-2H3,(H2,8,9,10)",pKaH1,12.88,20,,O7,Approximate,B101,,,"pyrimidine, 4-chloro-3,6-dihydro-6-imino-3-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6080,Cc1nc(=N)n(C)c(C)c1Cl,"InChI=1S/C7H10ClN3/c1-4-6(8)5(2)11(3)7(9)10-4/h9H,1-3H3",pKaH1,11.01,20,I=0.1(NaCl),O5,Approximate,P20,,,"pyrimidine, 5-chloro-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6081,Cc1cc(C)nc(Cl)n1,"InChI=1S/C6H7ClN2/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3",pKaH1,-0.68,20,,O6,Uncertain,B76,,,"pyrimidine, 2-chloro-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6082,CN(C)c1cc(Cl)n(C)c(=N)n1,"InChI=1S/C7H11ClN4/c1-11(2)6-4-5(8)12(3)7(9)10-6/h4,9H,1-3H3",pKaH1,12.72,20,,O7,Approximate,B101,,,"pyrimidine, 4-chloro-6-dimethylamino-2,3-dihydro-2-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6083,CNc1cc(Cl)nc(N(C)C)n1,"InChI=1S/C7H11ClN4/c1-9-6-4-5(8)10-7(11-6)12(2)3/h4H,1-3H3,(H,9,10,11)",pKaH1,3.98,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 4-chloro-2-dimethylamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6084,CNc1nc(Cl)cc(N(C)C)n1,"InChI=1S/C7H11ClN4/c1-9-7-10-5(8)4-6(11-7)12(2)3/h4H,1-3H3,(H,9,10,11)",pKaH1,3.98,20,I 0.01,O5,Approximate,B101,,,"pyrimidine, 4-chloro-6-dimethylamino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6085,CCCc1c(C)nc(Cl)nc1C,"InChI=1S/C9H13ClN2/c1-4-5-8-6(2)11-9(10)12-7(8)3/h4-5H2,1-3H3",pKaH1,-0.34,20,,O6,Uncertain,B76,,,"pyrimidine, 2-chloro-4,6-dimethyl-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6086,CC(C)c1c(O)ncnc1Cl,"InChI=1S/C7H9ClN2O/c1-4(2)5-6(8)9-3-10-7(5)11/h3-4H,1-2H3,(H,9,10,11)",pKaH1,-0.91,20,Ho scale,O6,Uncertain,B100,,,"pyrimidine, 4-chloro-6-hydroxy-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6086,CC(C)c1c(O)ncnc1Cl,"InChI=1S/C7H9ClN2O/c1-4(2)5-6(8)9-3-10-7(5)11/h3-4H,1-2H3,(H,9,10,11)",pKa1,8.13,20,C=0.005M,E3bg,Approximate,B100,,,"pyrimidine, 4-chloro-6-hydroxy-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6087,Cc1c(O)ncnc1Cl,"InChI=1S/C5H5ClN2O/c1-3-4(6)7-2-8-5(3)9/h2H,1H3,(H,7,8,9)",pKaH1,-1.11,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B100,,,"pyrimidine, 4-chloro-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6087,Cc1c(O)ncnc1Cl,"InChI=1S/C5H5ClN2O/c1-3-4(6)7-2-8-5(3)9/h2H,1H3,(H,7,8,9)",pKa1,7.79,20,C=0.005M,E3bg,Approximate,B100,,,"pyrimidine, 4-chloro-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6088,CC(O)(C1=NCCCN1)c1ccccc1Cl,"InChI=1S/C12H15ClN2O/c1-12(16,11-14-7-4-8-15-11)9-5-2-3-6-10(9)13/h2-3,5-6,16H,4,7-8H2,1H3,(H,14,15)",pKaH1,11.08,25,"I=0.1(KCl), C=8x10-5 – 3x10-4M, “mixed” constants",E3bg,Uncertain,J2,,,"pyrimidine, 2-(o-chloro-C-hydroxy-C-methyl)benzyl-1,4,5,6-tetrahydro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6088,CC(O)(C1=NCCCN1)c1ccccc1Cl,"InChI=1S/C12H15ClN2O/c1-12(16,11-14-7-4-8-15-11)9-5-2-3-6-10(9)13/h2-3,5-6,16H,4,7-8H2,1H3,(H,14,15)",pKa1,12.04,25,"I=0.1(KCl), C=8x10-5 – 3x10-4M, “mixed” constants",E3bg,Uncertain,J2,,,"pyrimidine, 2-(o-chloro-C-hydroxy-C-methyl)benzyl-1,4,5,6-tetrahydro-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp6089,CNc1ncc(Cl)cn1,"InChI=1S/C5H6ClN3/c1-7-5-8-2-4(6)3-9-5/h2-3H,1H3,(H,7,8,9)",pKaH1,2.04,20,"Ho scale, aq. HCl solutions",O6,Approximate,B95,,,"pyrimidine, 5-chloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6092,N=c1ncc(-c2ccc(Cl)cc2)c[nH]1,"InChI=1S/C10H8ClN3/c11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8/h1-6H,(H2,12,13,14)",pKaH1,10.45,20,"I=0.01, constant",O5,Approximate,B76b,,,"pyrimidine, 5-(4-chlorophenyl)-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6093,Cn1cc(-c2ccc(Cl)cc2)cnc1=N,"InChI=1S/C11H10ClN3/c1-15-7-9(6-14-11(15)13)8-2-4-10(12)5-3-8/h2-7,13H,1H3",pKaH1,10.45,20,"C=4x10-5M, as hydroidide, I=0.01",O5,Approximate,B78,,,"pyrimidine, 5-(p-chloro)phenyl-1,2-dihydro-2-imino-1-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6094,Cn1cc(-c2ccc(Cl)cc2)cnc1=O,"InChI=1S/C11H9ClN2O/c1-14-7-9(6-13-11(14)15)8-2-4-10(12)5-3-8/h2-7H,1H3",pKaH1,1.78,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 5-p-chlorophenyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6095,Oc1ncc(-c2ccc(Cl)cc2)cn1,"InChI=1S/C10H7ClN2O/c11-9-3-1-7(2-4-9)8-5-12-10(14)13-6-8/h1-6H,(H,12,13,14)",pKaH1,1.62,20,"C=10-4M, Ho scale, aq. HCl solutions",O6,Uncertain,B92,,,"pyrimidine, 5-p-chlorophenyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6095,Oc1ncc(-c2ccc(Cl)cc2)cn1,"InChI=1S/C10H7ClN2O/c11-9-3-1-7(2-4-9)8-5-12-10(14)13-6-8/h1-6H,(H,12,13,14)",pKa1,8.57,20,"C=6x10-5M, I=0.01",O5,Approximate,B92,,,"pyrimidine, 5-p-chlorophenyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6096,COc1ncc(-c2ccc(Cl)cc2)cn1,"InChI=1S/C11H9ClN2O/c1-15-11-13-6-9(7-14-11)8-2-4-10(12)5-3-8/h2-7H,1H3",pKaH1,0.62,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 5-p-chlorophenyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6097,CNc1ncc(-c2ccc(Cl)cc2)cn1,"InChI=1S/C11H10ClN3/c1-13-11-14-6-9(7-15-11)8-2-4-10(12)5-3-8/h2-7H,1H3,(H,13,14,15)",pKaH1,3.26,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 5-(4-chlorophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6098,CN=c1nc(C)c(C#N)c(C)n1C,InChI=1S/C9H12N4/c1-6-8(5-10)7(2)13(4)9(11-3)12-6/h1-4H3,pKaH1,9.37,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 5-cyano-1,2-dihydro-1,4,6-trimethyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6099,Cc1ncc(C#N)c(N(C)C)n1,"InChI=1S/C8H10N4/c1-6-10-5-7(4-9)8(11-6)12(2)3/h5H,1-3H3",pKaH1,4.37,25,,E3bg,Uncertain,M18,,,"pyrimidine, 5-cyano-4-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6100,CNc1nc(C)c(C#N)c(C)n1,"InChI=1S/C8H10N4/c1-5-7(4-9)6(2)12-8(10-3)11-5/h1-3H3,(H,10,11,12)",pKaH1,1.69,20,"Ho scale, aq. HCl solutions",O6,Approximate,B95,,,"pyrimidine, 5-cyano-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6101,CNc1ncc(C#N)cn1,"InChI=1S/C6H6N4/c1-8-6-9-3-5(2-7)4-10-6/h3-4H,1H3,(H,8,9,10)",pKaH1,0.76,20,"Ho scale, aq. HCl solutions",O6,Approximate,B94,,,"pyrimidine, 5-cyano-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6102,CNc1ncnc(O)c1NCC#N,"InChI=1S/C7H9N5O/c1-9-6-5(10-3-2-8)7(13)12-4-11-6/h4,10H,3H2,1H3,(H2,9,11,12,13)",pKaH1,0.66,20,"Ho scale, aq. HCl solutions",O6,Approximate,B89,,,"pyrimidine, 5-cyanomethylamino-4-hydroxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6102,CNc1ncnc(O)c1NCC#N,"InChI=1S/C7H9N5O/c1-9-6-5(10-3-2-8)7(13)12-4-11-6/h4,10H,3H2,1H3,(H2,9,11,12,13)",pKa1,9.92,20,C=0.0025M,E3bg,Approximate,B89,,,"pyrimidine, 5-cyanomethylamino-4-hydroxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6103,CN1C(=O)N(CCN2CCOCC2)C(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C18H27N3O4/c1-18(14-6-4-3-5-7-14)15(22)19(2)17(24)21(16(18)23)9-8-20-10-12-25-13-11-20/h6H,3-5,7-13H2,1-2H3",pKaH1,5.75,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-cyclohexenyl-hexahydro-3,5-dimethyl-1-(2-morpholinoethyl)-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6104,c1cnc(NC2CCCCC2)nc1,"InChI=1S/C10H15N3/c1-2-5-9(6-3-1)13-10-11-7-4-8-12-10/h4,7-9H,1-3,5-6H2,(H,11,12,13)",pKaH1,4.04,20,I=0.01,O5,Approximate,B82,,,"pyrimidine, 2-cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6105,Nc1ccnc(N)n1,"InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)",pKaH1,7.4,20,"C=5x10-5M, in aq. HCl solutions, Ho scale",O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp6105,Nc1ccnc(N)n1,"InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)",pKaH2,-1.01,20,"C=5x10-5M, in aq. HCl solutions, Ho scale",O6,Uncertain,B26,,,"pyrimidine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp6106,Nc1cncnc1N,"InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8)",pKaH1,6.04,20,"C=6x10-5M, I=0.01",O5,Approximate,B26,,,"pyrimidine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6106,Nc1cncnc1N,"InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8)",pKaH2,-0.97,20,"C=6x10-5M, Ho scale",O6,Uncertain,B26,,,"pyrimidine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6107,Nc1ncc(C(=O)c2ccccc2)c(N)n1,"InChI=1S/C11H10N4O/c12-10-8(6-14-11(13)15-10)9(16)7-4-2-1-3-5-7/h1-6H,(H4,12,13,14,15)",pKaH1,4.63,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6108,Nc1ncc(Cc2ccccc2)c(N)n1,"InChI=1S/C11H12N4/c12-10-9(7-14-11(13)15-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H4,12,13,14,15)",pKaH1,7.27,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6109,NC1=NCC(N)(NCc2ccccc2)C(O)=N1,"InChI=1S/C11H15N5O/c12-10-14-7-11(13,9(17)16-10)15-6-8-4-2-1-3-5-8/h1-5,15H,6-7,13H2,(H3,12,14,16,17)",pKaH2,1.21,20,,O6,Approximate,B25,,,"pyrimidine, 2,5-diamino-5-benzylamino-6-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6109,NC1=NCC(N)(NCc2ccccc2)C(O)=N1,"InChI=1S/C11H15N5O/c12-10-14-7-11(13,9(17)16-10)15-6-8-4-2-1-3-5-8/h1-5,15H,6-7,13H2,(H3,12,14,16,17)",pKaH1,5.14,20,,O5,Approximate,B25,,,"pyrimidine, 2,5-diamino-5-benzylamino-6-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6109,NC1=NCC(N)(NCc2ccccc2)C(O)=N1,"InChI=1S/C11H15N5O/c12-10-14-7-11(13,9(17)16-10)15-6-8-4-2-1-3-5-8/h1-5,15H,6-7,13H2,(H3,12,14,16,17)",pKa1,10.89,20,,O5,Approximate,B25,,,"pyrimidine, 2,5-diamino-5-benzylamino-6-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp6110,Cc1nc(N)nc(N)c1Cc1ccccc1,"InChI=1S/C12H14N4/c1-8-10(11(13)16-12(14)15-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H4,13,14,15,16)",pKaH1,7.62,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-benzyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6111,Nc1ncc(Br)c(N)n1,"InChI=1S/C4H5BrN4/c5-2-1-8-4(7)9-3(2)6/h1H,(H4,6,7,8,9)",pKaH1,5.58,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 2,4-diamino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6111,Nc1ncc(Br)c(N)n1,"InChI=1S/C4H5BrN4/c5-2-1-8-4(7)9-3(2)6/h1H,(H4,6,7,8,9)",pKaH1,5.6,20,C=0.005M,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6113,Nc1cc([SH]=CC(=O)c2ccc(Br)cc2)nc(N)n1,"InChI=1S/C12H10BrN4OS/c13-8-3-1-7(2-4-8)9(18)6-19-11-5-10(14)16-12(15)17-11/h1-6H,(H4,14,15,16,17)",pKaH1,4.98,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-(p-bromobenzoylmethylenethio)-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp6114,COc1cc(C(=O)c2cnc(N)nc2N)cc(Br)c1OC,"InChI=1S/C13H13BrN4O3/c1-20-9-4-6(3-8(14)11(9)21-2)10(19)7-5-17-13(16)18-12(7)15/h3-5H,1-2H3,(H4,15,16,17,18)",pKaH1,4.48,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(3'-bromo-4',5'-dimethoxylbenzoyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6115,Nc1ncc(-c2ccccc2Br)c(N)n1,"InChI=1S/C10H9BrN4/c11-8-4-2-1-3-6(8)7-5-14-10(13)15-9(7)12/h1-5H,(H4,12,13,14,15)",pKaH1,6.7,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(o-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6116,NC(=O)c1cc(N)nc(N)n1,"InChI=1S/C5H7N5O/c6-3-1-2(4(7)11)9-5(8)10-3/h1H,(H2,7,11)(H4,6,8,9,10)",pKaH1,4.9,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6117,Nc1ncc(C(=O)O)c(N)n1,"InChI=1S/C5H6N4O2/c6-3-2(4(10)11)1-8-5(7)9-3/h1H,(H,10,11)(H4,6,7,8,9)",pKaH1,2.94,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6117,Nc1ncc(C(=O)O)c(N)n1,"InChI=1S/C5H6N4O2/c6-3-2(4(10)11)1-8-5(7)9-3/h1H,(H,10,11)(H4,6,7,8,9)",pKa1,6.79,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6118,Nc1ncnc(C(=O)O)c1N,"InChI=1S/C5H6N4O2/c6-2-3(5(10)11)8-1-9-4(2)7/h1H,6H2,(H,10,11)(H2,7,8,9)",pKaH1,1.49,20,Ho scale,O6,Approximate,C20,,,"pyrimidine, 4,5-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6118,Nc1ncnc(C(=O)O)c1N,"InChI=1S/C5H6N4O2/c6-2-3(5(10)11)8-1-9-4(2)7/h1H,6H2,(H,10,11)(H2,7,8,9)",pKa1,7.19,20,I=0.01,O5,Approximate,C20,,,"pyrimidine, 4,5-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6118,Nc1ncnc(C(=O)O)c1N,"InChI=1S/C5H6N4O2/c6-2-3(5(10)11)8-1-9-4(2)7/h1H,6H2,(H,10,11)(H2,7,8,9)",pKaH1,1.35,20,I=0.01,O5,Approximate,R25,,,"pyrimidine, 4,5-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6118,Nc1ncnc(C(=O)O)c1N,"InChI=1S/C5H6N4O2/c6-2-3(5(10)11)8-1-9-4(2)7/h1H,6H2,(H,10,11)(H2,7,8,9)",pKa1,7.79,20,I=0.01,O5,Approximate,R25,,,"pyrimidine, 4,5-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6119,Nc1ncc(Cl)c(N)n1,"InChI=1S/C4H5ClN4/c5-2-1-8-4(7)9-3(2)6/h1H,(H4,6,7,8,9)",pKaH1,5.52,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6120,Nc1cc(Cl)nc(N)n1,"InChI=1S/C4H5ClN4/c5-2-1-3(6)9-4(7)8-2/h1H,(H4,6,7,8,9)",pKaH1,3.6,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6121,Nc1ncc(C(=O)c2ccc(Cl)cc2)c(N)n1,"InChI=1S/C11H9ClN4O/c12-7-3-1-6(2-4-7)9(17)8-5-15-11(14)16-10(8)13/h1-5H,(H4,13,14,15,16)",pKaH1,4.58,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorobenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6122,Nc1ncc(Cc2ccc(Cl)cc2)c(N)n1,"InChI=1S/C11H11ClN4/c12-9-3-1-7(2-4-9)5-8-6-15-11(14)16-10(8)13/h1-4,6H,5H2,(H4,13,14,15,16)",pKaH1,7.17,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6123,CCc1nc(N)nc(N)c1Cc1ccc(Cl)cc1,"InChI=1S/C13H15ClN4/c1-2-11-10(12(15)18-13(16)17-11)7-8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H4,15,16,17,18)",pKaH1,7.71,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorobenzyl)-6-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6124,Cc1nc(N)nc(N)c1Cc1ccc(Cl)cc1,"InChI=1S/C12H13ClN4/c1-7-10(11(14)17-12(15)16-7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H4,14,15,16,17)",pKaH1,7.58,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorobenzyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6125,CCCc1nc(N)nc(N)c1Cc1ccc(Cl)cc1,"InChI=1S/C14H17ClN4/c1-2-3-12-11(13(16)19-14(17)18-12)8-9-4-6-10(15)7-5-9/h4-7H,2-3,8H2,1H3,(H4,16,17,18,19)",pKaH1,7.71,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorobenzyl)-6-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6126,Nc1ncc(Oc2ccc(Cl)cc2)c(N)n1,"InChI=1S/C10H9ClN4O/c11-6-1-3-7(4-2-6)16-8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)",pKaH1,6.16,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6127,Nc1ncc(-c2cccc(Cl)c2)c(N)n1,"InChI=1S/C10H9ClN4/c11-7-3-1-2-6(4-7)8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)",pKaH1,6.7,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(m-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6128,Nc1ncc(-c2ccc(Cl)cc2)c(N)n1,"InChI=1S/C10H9ClN4/c11-7-3-1-6(2-4-7)8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)",pKaH1,6.79,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6129,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,"InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)",pKaH1,7.34,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6129,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,"InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)",pKb,8.4,,,E,,E25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,B,, -perrin_supp6130,Nc1nc(N)c(-c2ccc(Cl)cc2)c(O)n1,"InChI=1S/C10H9ClN4O/c11-6-3-1-5(2-4-6)7-8(12)14-10(13)15-9(7)16/h1-4H,(H5,12,13,14,15,16)",pKaH1,3.06,,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6130,Nc1nc(N)c(-c2ccc(Cl)cc2)c(O)n1,"InChI=1S/C10H9ClN4O/c11-6-3-1-5(2-4-6)7-8(12)14-10(13)15-9(7)16/h1-4H,(H5,12,13,14,15,16)",pKa1,10.8,,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6131,CC(C)Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1,"InChI=1S/C14H17ClN4/c1-8(2)7-11-12(13(16)19-14(17)18-11)9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H4,16,17,18,19)",pKaH1,7.39,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6132,Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1,"InChI=1S/C11H11ClN4/c1-6-9(10(13)16-11(14)15-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H4,13,14,15,16)",pKaH1,7.26,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6133,CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,"InChI=1S/C13H15ClN4/c1-2-3-10-11(12(15)18-13(16)17-10)8-4-6-9(14)7-5-8/h4-7H,2-3H2,1H3,(H4,15,16,17,18)",pKaH1,7.35,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6134,Nc1ncc(Sc2ccc(Cl)cc2)c(N)n1,"InChI=1S/C10H9ClN4S/c11-6-1-3-7(4-2-6)16-8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)",pKaH1,5.7,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenylthio)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6135,Nc1cc(Sc2ccc(Cl)cc2)nc(N)n1,"InChI=1S/C10H9ClN4S/c11-6-1-3-7(4-2-6)16-9-5-8(12)14-10(13)15-9/h1-5H,(H4,12,13,14,15)",pKaH1,5.02,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-(p-chlorophenylthio)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6136,CCc1nc(N)nc(N)c1Sc1ccc(Cl)cc1,"InChI=1S/C12H13ClN4S/c1-2-9-10(11(14)17-12(15)16-9)18-8-5-3-7(13)4-6-8/h3-6H,2H2,1H3,(H4,14,15,16,17)",pKaH1,6.27,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenylthio)-6-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6137,Nc1nc(C=Cc2ccccc2)nc(Cl)c1N,"InChI=1S/C12H11ClN4/c13-11-10(14)12(15)17-9(16-11)7-6-8-4-2-1-3-5-8/h1-7H,14H2,(H2,15,16,17)",pKaH1,2.8,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4,5-diamino-6-chloro-2-styryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6138,N#Cc1cnc(N)nc1N,"InChI=1S/C5H5N5/c6-1-3-2-9-5(8)10-4(3)7/h2H,(H4,7,8,9,10)",pKaH1,3.75,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6139,CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,"InChI=1S/C12H12Cl2N4/c1-2-9-10(11(15)18-12(16)17-9)6-3-4-7(13)8(14)5-6/h3-5H,2H2,1H3,(H4,15,16,17,18)",pKaH1,7.2,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(3'-,4'-dichlorophenyl)-6-ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6140,Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,"InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)",pKaH1,7.15,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(3'-,4'-dichlorophenyl)-6-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6141,Cn1cc(N)c(N)nc1=N,"InChI=1S/C5H9N5/c1-10-2-3(6)4(7)9-5(10)8/h2H,6H2,1H3,(H3,7,8,9)",pKaH1,13.66,20,,O7,Uncertain,B90,,,"pyrimidine, 4,5-diamino-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6142,Cn1cnc(=N)c(N)c1N,"InChI=1S/C5H9N5/c1-10-2-9-4(7)3(6)5(10)8/h2,7H,6,8H2,1H3",pKaH1,12.11,20,,O7,Approximate,B90,,,"pyrimidine, 5,6-diamino-1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6143,CNc1nc(N)[nH]c(=O)c1N,"InChI=1S/C5H9N5O/c1-8-3-2(6)4(11)10-5(7)9-3/h6H2,1H3,(H4,7,8,9,10,11)",pKaH1,1.15,20,"C=2x10-5M, in aq. HCl solutions",O6,Uncertain,B20,,,"pyrimidine, 2,5-diamino-3,4-dihydro-6-methylamino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6143,CNc1nc(N)[nH]c(=O)c1N,"InChI=1S/C5H9N5O/c1-8-3-2(6)4(11)10-5(7)9-3/h6H2,1H3,(H4,7,8,9,10,11)",pKa1,5.28,20,"C=1.6x10-5, as sulphate",O5,Uncertain,B20,,,"pyrimidine, 2,5-diamino-3,4-dihydro-6-methylamino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6143,CNc1nc(N)[nH]c(=O)c1N,"InChI=1S/C5H9N5O/c1-8-3-2(6)4(11)10-5(7)9-3/h6H2,1H3,(H4,7,8,9,10,11)",pKa2,10.89,20,"C=10-4M, rapid-reaction measurements",O5,Uncertain,B20,,,"pyrimidine, 2,5-diamino-3,4-dihydro-6-methylamino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6144,Cn1c(N)nc(=O)c([N+](=O)[O-])c1N,"InChI=1S/C5H7N5O3/c1-9-3(6)2(10(12)13)4(11)8-5(9)7/h6H2,1H3,(H2,7,8,11)",pKaH1,2.8,20,,O5,Uncertain,Z10,,,"pyrimidine, 2,4-diamino-3,6-dihydro-3-methyl-5-nitro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6145,Cn1cnc(=O)c(N)c1N,"InChI=1S/C5H8N4O/c1-9-2-8-5(10)3(6)4(9)7/h2H,6-7H2,1H3",pKaH1,3.57,20,C=0.005M,E3bg,Approximate,B89,,,"pyrimidine, 4,5-diamino-3,6-dihydro-3-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6146,Cn1c(N)nc(N)c(NC(=O)C(F)(F)F)c1=O,"InChI=1S/C7H8F3N5O2/c1-15-4(16)2(3(11)14-6(15)12)13-5(17)7(8,9)10/h11H2,1H3,(H2,12,14)(H,13,17)",pKaH1,2.25,20,,O5,Approximate,P35,,,"pyrimidine, 2,4-diamino-1,6-dihydro-1-methyl-6-oxo-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6146,Cn1c(N)nc(N)c(NC(=O)C(F)(F)F)c1=O,"InChI=1S/C7H8F3N5O2/c1-15-4(16)2(3(11)14-6(15)12)13-5(17)7(8,9)10/h11H2,1H3,(H2,12,14)(H,13,17)",pKa1,10.7,20,,O5,Approximate,P35,,,"pyrimidine, 2,4-diamino-1,6-dihydro-1-methyl-6-oxo-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6147,Nc1nc(O)nc(O)c1N,"InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)",pKaH1,4.56,20,"C=3x10-5M, I=0.01",O5,Approximate,B26,,,"pyrimidine, 4,5-diamino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6148,Cc1nc(N)nc(N)c1C,"InChI=1S/C6H10N4/c1-3-4(2)9-6(8)10-5(3)7/h1-2H3,(H4,7,8,9,10)",pKaH1,8.07,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6149,Cc1nc(N)c(C)c(N)n1,"InChI=1S/C6H10N4/c1-3-5(7)9-4(2)10-6(3)8/h1-2H3,(H4,7,8,9,10)",pKaH1,7.08,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4,6-diamino-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6149,Cc1nc(N)c(C)c(N)n1,"InChI=1S/C6H10N4/c1-3-5(7)9-4(2)10-6(3)8/h1-2H3,(H4,7,8,9,10)",pKaH2,0.23,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4,6-diamino-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6150,CN(C)c1cc(N)nc(N)n1,"InChI=1S/C6H11N5/c1-11(2)5-3-4(7)9-6(8)10-5/h3H,1-2H3,(H4,7,8,9,10)",pKaH1,7.21,20,In HCl solutions,O5,Approximate,R26,,,"pyrimidine, 2,4-diamino-6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6150,CN(C)c1cc(N)nc(N)n1,"InChI=1S/C6H11N5/c1-11(2)5-3-4(7)9-6(8)10-5/h3H,1-2H3,(H4,7,8,9,10)",pKaH2,0.68,20,In HCl solutions,O6,Approximate,R26,,,"pyrimidine, 2,4-diamino-6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6151,Cc1ccc(N(C)c2cnc(N)nc2N)cc1,"InChI=1S/C12H15N5/c1-8-3-5-9(6-4-8)17(2)10-7-15-12(14)16-11(10)13/h3-7H,1-2H3,(H4,13,14,15,16)",pKaH1,6.94,not_stated,"In aq. HCl solutions, Ho scale",O5,Uncertain,G7,,,"pyrimidine, 2,4-diamino-5-(4,N-dimethyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp6151,Cc1ccc(N(C)c2cnc(N)nc2N)cc1,"InChI=1S/C12H15N5/c1-8-3-5-9(6-4-8)17(2)10-7-15-12(14)16-11(10)13/h3-7H,1-2H3,(H4,13,14,15,16)",pKaH2,-1.49,not_stated,"In aq. HCl solutions, Ho scale",O6,Uncertain,G7,,,"pyrimidine, 2,4-diamino-5-(4,N-dimethyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp6152,CCOC(=O)c1cnc(N)nc1N,"InChI=1S/C7H10N4O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3,(H4,8,9,10,11)",pKaH1,5.07,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6153,CCOC(=O)c1ncnc(N)c1N,"InChI=1S/C7H10N4O2/c1-2-13-7(12)5-4(8)6(9)11-3-10-5/h3H,2,8H2,1H3,(H2,9,10,11)",pKaH1,4.82,20,I=0.01,O5,Approximate,C20,,,"pyrimidine, 4,5-diamino-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6154,Nc1ncc(NC=O)c(N)n1,"InChI=1S/C5H7N5O/c6-4-3(9-2-11)1-8-5(7)10-4/h1-2H,(H,9,11)(H4,6,7,8,10)",pKaH1,6.03,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-formamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6155,Nc1cc(O)nc(N)n1,"InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)",pKaH1,3.27,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6155,Nc1cc(O)nc(N)n1,"InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)",pKa1,10.83,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6156,Nc1cc(N)nc(O)n1,"InChI=1S/C4H6N4O/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)",pKaH1,6.56,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4,6-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6157,Cc1c(N)nc(N)nc1O,"InChI=1S/C5H8N4O/c1-2-3(6)8-5(7)9-4(2)10/h1H3,(H5,6,7,8,9,10)",pKaH1,3.64,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6157,Cc1c(N)nc(N)nc1O,"InChI=1S/C5H8N4O/c1-2-3(6)8-5(7)9-4(2)10/h1H3,(H5,6,7,8,9,10)",pKa1,11.28,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6158,Cc1c(N)nc(O)nc1N,"InChI=1S/C5H8N4O/c1-2-3(6)8-5(10)9-4(2)7/h1H3,(H5,6,7,8,9,10)",pKaH1,6.66,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4,6-diamino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6158,Cc1c(N)nc(O)nc1N,"InChI=1S/C5H8N4O/c1-2-3(6)8-5(10)9-4(2)7/h1H3,(H5,6,7,8,9,10)",pKa1,11.78,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4,6-diamino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6160,CN(C(=O)C(F)(F)F)c1c(N)nc(N)nc1O,"InChI=1S/C7H8F3N5O2/c1-15(5(17)7(8,9)10)2-3(11)13-6(12)14-4(2)16/h1H3,(H5,11,12,13,14,16)",pKaH1,2.19,20,,O5,Approximate,P35,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-(N-methyl)trifluoroacetamido-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6160,CN(C(=O)C(F)(F)F)c1c(N)nc(N)nc1O,"InChI=1S/C7H8F3N5O2/c1-15(5(17)7(8,9)10)2-3(11)13-6(12)14-4(2)16/h1H3,(H5,11,12,13,14,16)",pKa1,9.9,20,,O5,Approximate,P35,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-(N-methyl)trifluoroacetamido-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp6161,CCC(=O)Nc1c(N)nc(N)nc1O,"InChI=1S/C7H11N5O2/c1-2-3(13)10-4-5(8)11-7(9)12-6(4)14/h2H2,1H3,(H,10,13)(H5,8,9,11,12,14)",pKaH1,2.62,20,,O5,Approximate,P35,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-propionamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6161,CCC(=O)Nc1c(N)nc(N)nc1O,"InChI=1S/C7H11N5O2/c1-2-3(13)10-4-5(8)11-7(9)12-6(4)14/h2H2,1H3,(H,10,13)(H5,8,9,11,12,14)",pKa1,10.18,20,,O5,Approximate,P35,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-propionamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6162,Nc1nc(N)c(NC(=O)C(F)(F)F)c(O)n1,"InChI=1S/C6H6F3N5O2/c7-6(8,9)4(16)12-1-2(10)13-5(11)14-3(1)15/h(H,12,16)(H5,10,11,13,14,15)",pKaH1,1.95,20,,O6,Approximate,P35,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6162,Nc1nc(N)c(NC(=O)C(F)(F)F)c(O)n1,"InChI=1S/C6H6F3N5O2/c7-6(8,9)4(16)12-1-2(10)13-5(11)14-3(1)15/h(H,12,16)(H5,10,11,13,14,15)",pKa1,9.8,20,,O5,Approximate,P35,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), -perrin_supp6163,Cc1nc(N)nc(N)c1CC(C)C,"InChI=1S/C9H16N4/c1-5(2)4-7-6(3)12-9(11)13-8(7)10/h5H,4H2,1-3H3,(H4,10,11,12,13)",pKaH1,8.06,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-isobutyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6164,Nc1cc(S)nc(N)n1,"InChI=1S/C4H6N4S/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)",pKaH1,1.73,,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6164,Nc1cc(S)nc(N)n1,"InChI=1S/C4H6N4S/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)",pKa1,10.19,,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6165,Nc1ncnc(S)c1N,"InChI=1S/C4H6N4S/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)",pKaH1,2.27,,,E,,C13,,,"pyrimidine, 4,5-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6165,Nc1ncnc(S)c1N,"InChI=1S/C4H6N4S/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)",pKa1,9.36,,,E,,C13,,,"pyrimidine, 4,5-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6165,Nc1ncnc(S)c1N,"InChI=1S/C4H6N4S/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)",pKaH1,2.17,,,O,,C13,,,"pyrimidine, 4,5-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6165,Nc1ncnc(S)c1N,"InChI=1S/C4H6N4S/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)",pKa1,9.33,,,O,,C13,,,"pyrimidine, 4,5-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6166,Nc1cc(N)nc(S)n1,"InChI=1S/C4H6N4S/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)",pKaH1,5.02,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4,6-diamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6166,Nc1cc(N)nc(S)n1,"InChI=1S/C4H6N4S/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)",pKa1,10.53,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4,6-diamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6167,COc1cnc(N)nc1N,"InChI=1S/C5H8N4O/c1-10-3-2-8-5(7)9-4(3)6/h2H,1H3,(H4,6,7,8,9)",pKaH1,7.23,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6168,COc1cc(N)nc(N)n1,"InChI=1S/C5H8N4O/c1-10-4-2-3(6)8-5(7)9-4/h2H,1H3,(H4,6,7,8,9)",pKaH1,5.48,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6169,COC(=O)c1cc(N)nc(N)n1,"InChI=1S/C6H8N4O2/c1-12-5(11)3-2-4(7)10-6(8)9-3/h2H,1H3,(H4,7,8,9,10)",pKaH1,5.32,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6170,COc1ccc(Sc2cnc(N)nc2N)cc1,"InChI=1S/C11H12N4OS/c1-16-7-2-4-8(5-3-7)17-9-6-14-11(13)15-10(9)12/h2-6H,1H3,(H4,12,13,14,15)",pKaH1,5.94,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-methoxyphenylthio)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6171,Cc1cnc(N)nc1N,"InChI=1S/C5H8N4/c1-3-2-8-5(7)9-4(3)6/h2H,1H3,(H4,6,7,8,9)",pKaH1,7.69,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6172,Cc1cc(N)nc(N)n1,"InChI=1S/C5H8N4/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H4,6,7,8,9)",pKaH1,7.63,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6173,CNc1cc(N)nc(N)n1,"InChI=1S/C5H9N5/c1-8-4-2-3(6)9-5(7)10-4/h2H,1H3,(H5,6,7,8,9,10)",pKaH1,7.21,20,In HCl solutions,O5,Approximate,R26,,,"pyrimidine, 2,4-diamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6173,CNc1cc(N)nc(N)n1,"InChI=1S/C5H9N5/c1-8-4-2-3(6)9-5(7)10-4/h2H,1H3,(H5,6,7,8,9,10)",pKaH2,1.05,20,In HCl solutions,O6,Approximate,R26,,,"pyrimidine, 2,4-diamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6174,Cc1ccc(Nc2cnc(N)nc2N)cc1,"InChI=1S/C11H13N5/c1-7-2-4-8(5-3-7)15-9-6-14-11(13)16-10(9)12/h2-6,15H,1H3,(H4,12,13,14,16)",pKaH1,7.04,not_stated,"In aq. HCl solutions, Ho scale",O5,Uncertain,G7,,,"pyrimidine, 2,4-diamino-5-(4-methyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp6174,Cc1ccc(Nc2cnc(N)nc2N)cc1,"InChI=1S/C11H13N5/c1-7-2-4-8(5-3-7)15-9-6-14-11(13)16-10(9)12/h2-6,15H,1H3,(H4,12,13,14,16)",pKaH2,-1.47,not_stated,"In aq. HCl solutions, Ho scale",O6,Uncertain,G7,,,"pyrimidine, 2,4-diamino-5-(4-methyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp6175,Cc1nc(N)nc(N)c1Oc1ccccc1,"InChI=1S/C11H12N4O/c1-7-9(10(12)15-11(13)14-7)16-8-5-3-2-4-6-8/h2-6H,1H3,(H4,12,13,14,15)",pKaH1,6.47,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-methyl-5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6176,Cc1nc(N)nc(N)c1-c1ccccc1,"InChI=1S/C11H12N4/c1-7-9(8-5-3-2-4-6-8)10(12)15-11(13)14-7/h2-6H,1H3,(H4,12,13,14,15)",pKaH1,7.4,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6177,Nc1cc(N2CCOCC2)nc(N)n1,"InChI=1S/C8H13N5O/c9-6-5-7(12-8(10)11-6)13-1-3-14-4-2-13/h5H,1-4H2,(H4,9,10,11,12)",pKaH1,6.73,20,In HCl solutions,O5,Approximate,R26,,,"pyrimidine, 2,4-diamino-6-morpholino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6177,Nc1cc(N2CCOCC2)nc(N)n1,"InChI=1S/C8H13N5O/c9-6-5-7(12-8(10)11-6)13-1-3-14-4-2-13/h5H,1-4H2,(H4,9,10,11,12)",pKaH2,-0.35,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4-diamino-6-morpholino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6178,Nc1ncc([N+](=O)[O-])c(N)n1,"InChI=1S/C4H5N5O2/c5-3-2(9(10)11)1-7-4(6)8-3/h1H,(H4,5,6,7,8)",pKaH1,2.58,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6179,Nc1cnc(CCc2ccccc2)nc1N,"InChI=1S/C12H14N4/c13-10-8-15-11(16-12(10)14)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7,13H2,(H2,14,15,16)",pKaH1,6.6,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4,5-diamino-2-phenethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6180,Nc1ncc(Oc2ccccc2)c(N)n1,"InChI=1S/C10H10N4O/c11-9-8(6-13-10(12)14-9)15-7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)",pKaH1,6.26,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6181,Nc1cc(Oc2ccccc2)nc(N)n1,"InChI=1S/C10H10N4O/c11-8-6-9(14-10(12)13-8)15-7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)",pKaH1,4.8,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6182,Nc1ncc(-c2ccccc2)c(N)n1,"InChI=1S/C10H10N4/c11-9-8(6-13-10(12)14-9)7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)",pKaH1,6.9,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6183,Nc1cc(-c2ccccc2)nc(N)n1,"InChI=1S/C10H10N4/c11-9-6-8(13-10(12)14-9)7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)",pKaH1,6.7,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6184,Nc1ncc(Nc2ccccc2)c(N)n1,"InChI=1S/C10H11N5/c11-9-8(6-13-10(12)15-9)14-7-4-2-1-3-5-7/h1-6,14H,(H4,11,12,13,15)",pKaH1,6.79,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6185,Nc1cc(S(=O)(=O)O)nc(N)n1,"InChI=1S/C4H6N4O3S/c5-2-1-3(12(9,10)11)8-4(6)7-2/h1H,(H,9,10,11)(H4,5,6,7,8)",pKaH1,4.69,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6186,Nc1nc(N)c(-c2ccccc2)c(C(F)(F)F)n1,"InChI=1S/C11H9F3N4/c12-11(13,14)8-7(6-4-2-1-3-5-6)9(15)18-10(16)17-8/h1-5H,(H4,15,16,17,18)",pKaH1,3.25,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-phenyl-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6187,Nc1cc(N2CCCCC2)nc(N)n1,"InChI=1S/C9H15N5/c10-7-6-8(13-9(11)12-7)14-4-2-1-3-5-14/h6H,1-5H2,(H4,10,11,12,13)",pKaH1,7.2,20,In H2SO4 solutions,O5,Approximate,R26,,,"pyrimidine, 2,4-diamino-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6187,Nc1cc(N2CCCCC2)nc(N)n1,"InChI=1S/C9H15N5/c10-7-6-8(13-9(11)12-7)14-4-2-1-3-5-14/h6H,1-5H2,(H4,10,11,12,13)",pKaH2,0.58,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4-diamino-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6187,Nc1cc(N2CCCCC2)nc(N)n1,"InChI=1S/C9H15N5/c10-7-6-8(13-9(11)12-7)14-4-2-1-3-5-14/h6H,1-5H2,(H4,10,11,12,13)",pKaH2,0.85,20,In H2SO4 solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4-diamino-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6188,Nc1cc(N)nc(N2CCCCC2)n1,"InChI=1S/C9H15N5/c10-7-6-8(11)13-9(12-7)14-4-2-1-3-5-14/h6H,1-5H2,(H4,10,11,12,13)",pKaH1,6.78,20,pKs corrected by statistical factors,O5,Approximate,R26,,,"pyrimidine, 4,6-diamino-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6188,Nc1cc(N)nc(N2CCCCC2)n1,"InChI=1S/C9H15N5/c10-7-6-8(11)13-9(12-7)14-4-2-1-3-5-14/h6H,1-5H2,(H4,10,11,12,13)",pKaH2,0.86,20,In HCl solutions,O6,Approximate,R26,,,"pyrimidine, 4,6-diamino-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6189,Cn1c(N)c(N)c(=O)n(C)c1=O,"InChI=1S/C6H10N4O2/c1-9-4(8)3(7)5(11)10(2)6(9)12/h7-8H2,1-2H3",pKaH1,4.44,20,"C=2.5x10-5M, I=0.01",O5,Approximate,B26,,,"pyrimidine, 4,5-diamino-1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6190,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,"InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)",pKaH1,7.12,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(3',4',5'-trimethoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6191,COc1cc(-c2cnc(N)nc2N)cc(OC)c1OC,"InChI=1S/C13H16N4O3/c1-18-9-4-7(5-10(19-2)11(9)20-3)8-6-16-13(15)17-12(8)14/h4-6H,1-3H3,(H4,14,15,16,17)",pKaH1,6.7,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(3',4',5'-trimethoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6192,CC(O)(C1=NCCCC1)c1c(Cl)cccc1Cl,"InChI=1S/C13H15Cl2NO/c1-13(17,11-7-2-3-8-16-11)12-9(14)5-4-6-10(12)15/h4-6,17H,2-3,7-8H2,1H3",pKaH1,10.81,25,"I=0.1(KCl), C=8x10-5 – 3x10-4M, “mixed” constants",E3bg,Uncertain,J2,,,"pyrimidine, 2-(o,o'-dichloro-C-hydroxy-C-methyl)benzyl-1,4,5,6-tetrahydro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6192,CC(O)(C1=NCCCC1)c1c(Cl)cccc1Cl,"InChI=1S/C13H15Cl2NO/c1-13(17,11-7-2-3-8-16-11)12-9(14)5-4-6-10(12)15/h4-6,17H,2-3,7-8H2,1H3",pKa1,11.87,25,"I=0.1(KCl), C=8x10-5 – 3x10-4M, “mixed” constants",E3bg,Uncertain,J2,,,"pyrimidine, 2-(o,o'-dichloro-C-hydroxy-C-methyl)benzyl-1,4,5,6-tetrahydro-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp6194,CCN(CC)c1nc(C)cc(C)n1,"InChI=1S/C10H17N3/c1-5-13(6-2)10-11-8(3)7-9(4)12-10/h7H,5-6H2,1-4H3",pKaH1,5.73,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-diethylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6195,CCNc1ncnc(O)c1N(CC)CC,"InChI=1S/C10H18N4O/c1-4-11-9-8(14(5-2)6-3)10(15)13-7-12-9/h7H,4-6H2,1-3H3,(H2,11,12,13,15)",pKaH1,4.7,20,,,,S58,,,"pyrimidine, 5-diethylamino-4-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20+2, -perrin_supp6195,CCNc1ncnc(O)c1N(CC)CC,"InChI=1S/C10H18N4O/c1-4-11-9-8(14(5-2)6-3)10(15)13-7-12-9/h7H,4-6H2,1-3H3,(H2,11,12,13,15)",pKa1,10.63,20,,,,S58,,,"pyrimidine, 5-diethylamino-4-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20+2, -perrin_supp6196,CCC1(CC)C(=O)N(C)C(C)=NC1=S,"InChI=1S/C10H16N2OS/c1-5-10(6-2)8(14)11-7(3)12(4)9(10)13/h5-6H2,1-4H3",pKaH1,-0.42,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B100,,,"pyrimidine, 5,5-diethyl-1,4,5,6-tetrahydro-1,2-dimethyl-6-oxo-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,HCl -perrin_supp6197,CCC1(CC)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O,"InChI=1S/C15H25N3O4/c1-4-15(5-2)12(19)16-14(21)18(13(15)20)11(3)10-17-6-8-22-9-7-17/h11H,4-10H2,1-3H3,(H,16,19,21)",pKaH1,5.94,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5,5-diethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(1-methyl-2-morpholinoethyl)-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6197,CCC1(CC)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O,"InChI=1S/C15H25N3O4/c1-4-15(5-2)12(19)16-14(21)18(13(15)20)11(3)10-17-6-8-22-9-7-17/h11H,4-10H2,1-3H3,(H,16,19,21)",pKa1,8.4,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5,5-diethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(1-methyl-2-morpholinoethyl)-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6198,Cc1nc(NN)c([N+](=O)[O-])c(NN)n1,"InChI=1S/C5H9N7O2/c1-2-8-4(10-6)3(12(13)14)5(9-2)11-7/h6-7H2,1H3,(H2,8,9,10,11)",pKaH1,4.4,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4,6-dihydrazino-2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6199,O=C1N=C(O)N=C(O)C1(CCN1CCOCC1)c1ccccc1,"InChI=1S/C16H19N3O4/c20-13-16(12-4-2-1-3-5-12,14(21)18-15(22)17-13)6-7-19-8-10-23-11-9-19/h1-5H,6-11H2,(H2,17,18,20,21,22)",pKaH1,5.56,20,C=0.001M,E3bg,Approximate,M14,,,"pyrimidine, 4,5-dihydro-2,6-dihydroxy-5-(2-morpholinoethyl)-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6199,O=C1N=C(O)N=C(O)C1(CCN1CCOCC1)c1ccccc1,"InChI=1S/C16H19N3O4/c20-13-16(12-4-2-1-3-5-12,14(21)18-15(22)17-13)6-7-19-8-10-23-11-9-19/h1-5H,6-11H2,(H2,17,18,20,21,22)",pKa1,8.57,20,C=0.001M,E3bg,Approximate,M14,,,"pyrimidine, 4,5-dihydro-2,6-dihydroxy-5-(2-morpholinoethyl)-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6200,Cc1cnc(=O)n(C)c1,"InChI=1S/C6H8N2O/c1-5-3-7-6(9)8(2)4-5/h3-4H,1-2H3",pKaH1,2.57,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1,2-dihydro-1,5-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6201,Cc1ccnc(=O)n1C,"InChI=1S/C6H8N2O/c1-5-3-4-7-6(9)8(5)2/h3-4H,1-2H3",pKaH1,3.33,20,I=0.01,O5,Uncertain,B91,,,"pyrimidine, 1,2-dihydro-1,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6202,Cc1cn(C)cnc1=O,"InChI=1S/C6H8N2O/c1-5-3-8(2)4-7-6(5)9/h3-4H,1-2H3",pKaH1,2.44,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1,4-dihydro-1,5-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6203,Cc1cncn(C)c1=O,"InChI=1S/C6H8N2O/c1-5-3-7-4-8(2)6(5)9/h3-4H,1-2H3",pKaH1,2.2,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1,6-dihydro-1,5-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6204,Cc1cc(C)n(O)c(=O)n1,"InChI=1S/C6H8N2O2/c1-4-3-5(2)8(10)6(9)7-4/h3,10H,1-2H3",pKaH1,2.85,30,"I=0.1(NaCl), ""mixed"" constants",E3dg,Uncertain,Z11,,,"pyrimidine, 1,2-dihydro-1-hydroxy-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6204,Cc1cc(C)n(O)c(=O)n1,"InChI=1S/C6H8N2O2/c1-4-3-5(2)8(10)6(9)7-4/h3,10H,1-2H3",pKa1,6.1,30,"I=0.1(NaCl), ""mixed"" constants",E3dg,Uncertain,Z11,,,"pyrimidine, 1,2-dihydro-1-hydroxy-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6205,N=c1ncccn1CCO,"InChI=1S/C6H9N3O/c7-6-8-2-1-3-9(6)4-5-10/h1-3,7,10H,4-5H2",pKaH1,10.47,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 1,2-dihydro-1-β-hydroxyethyl-2-imino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6207,Cn1cnc(=S)cc1O,"InChI=1S/C5H6N2OS/c1-7-3-6-4(9)2-5(7)8/h2-3,8H,1H3",pKaH1,-1.13,20,Ho scale,O6,Uncertain,B98,,,"pyrimidine, 1,4-dihydro-6-hydroxy-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6207,Cn1cnc(=S)cc1O,"InChI=1S/C5H6N2OS/c1-7-3-6-4(9)2-5(7)8/h2-3,8H,1H3",pKa1,5.05,20,C=0.001M,E3bg,Uncertain,B98,,,"pyrimidine, 1,4-dihydro-6-hydroxy-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp6208,Cn1cnc(O)cc1=S,"InChI=1S/C5H6N2OS/c1-7-3-6-4(8)2-5(7)9/h2-3,8H,1H3",pKaH1,-2.2,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B98,,,"pyrimidine, 1,6-dihydro-4-hydroxy-1-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6208,Cn1cnc(O)cc1=S,"InChI=1S/C5H6N2OS/c1-7-3-6-4(8)2-5(7)9/h2-3,8H,1H3",pKa1,4.38,20,C=0.001M,E3bg,Uncertain,B98,,,"pyrimidine, 1,6-dihydro-4-hydroxy-1-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp6209,Cc1ccn(C)c(=N)n1,"InChI=1S/C6H9N3/c1-5-3-4-9(2)6(7)8-5/h3-4,7H,1-2H3",pKaH1,11.05,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 1,2-dihydro-2-imino-1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6210,Cc1ccnc(=N)n1C,"InChI=1S/C6H9N3/c1-5-3-4-8-6(7)9(5)2/h3-4,7H,1-2H3",pKaH1,10.86,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 1,2-dihydro-2-imino-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6211,C#CCn1c(C)cc(C)nc1=N,"InChI=1S/C9H11N3/c1-4-5-12-8(3)6-7(2)11-9(12)10/h1,6,10H,5H2,2-3H3",pKaH1,10.36,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 1,2-dihydro-2-imino-4,6-dimethyl-1-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6212,Cn1cc(I)cnc1=N,"InChI=1S/C5H6IN3/c1-9-3-4(6)2-8-5(9)7/h2-3,7H,1H3",pKaH1,10.24,20,"""Practical' constant, I=0.1(NaCl)",O5,Approximate,P19,,,"pyrimidine, 1,2-dihydro-2-imino-5-iodo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6213,COc1cnc(=N)n(C)c1,"InChI=1S/C6H9N3O/c1-9-4-5(10-2)3-8-6(9)7/h3-4,7H,1-2H3",pKaH1,11.44,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 1,2-dihydro-2-imino-5-methoxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6214,COc1ccc(-c2cnc(=N)n(C)c2)cc1,"InChI=1S/C12H13N3O/c1-15-8-10(7-14-12(15)13)9-3-5-11(16-2)6-4-9/h3-8,13H,1-2H3",pKaH1,10.88,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 1,2-dihydro-2-imino-5-(4-methoxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6215,CNc1ccn(C)c(=N)n1,"InChI=1S/C6H10N4/c1-8-5-3-4-10(2)6(7)9-5/h3-4H,1-2H3,(H2,7,8,9)",pKaH1,13.14,20,,O7,Approximate,B101,,,"pyrimidine, 1,2-dihydro-2-imino-1-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6216,Cn1cc(-c2ccc([N+](=O)[O-])cc2)cnc1=N,"InChI=1S/C11H10N4O2/c1-14-7-9(6-13-11(14)12)8-2-4-10(5-3-8)15(16)17/h2-7,12H,1H3",pKaH1,10.05,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 1,2-dihydro-2-imino-1-methyl-5-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6217,Cn1cc(-c2ccccc2)cnc1=N,"InChI=1S/C11H11N3/c1-14-8-10(7-13-11(14)12)9-5-3-2-4-6-9/h2-8,12H,1H3",pKaH1,10.75,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 1,2-dihydro-2-imino-1-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6218,Cc1ccc(-c2cnc(=N)n(C)c2)cc1,"InChI=1S/C12H13N3/c1-9-3-5-10(6-4-9)11-7-14-12(13)15(2)8-11/h3-8,13H,1-2H3",pKaH1,10.82,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 1,2-dihydro-2-imino-1-methyl-5-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6219,N=c1ncccn1Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C11H10N4O2/c12-11-13-6-1-7-14(11)8-9-2-4-10(5-3-9)15(16)17/h1-7,12H,8H2",pKaH1,9.59,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 1,2-dihydro-2-imino-1-p-nitrobenzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6220,CCCn1cccnc1=N,"InChI=1S/C7H11N3/c1-2-5-10-6-3-4-9-7(10)8/h3-4,6,8H,2,5H2,1H3",pKaH1,10.91,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 1,2-dihydro-2-imino-1-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6221,C#CCn1cccnc1=N,"InChI=1S/C7H7N3/c1-2-5-10-6-3-4-9-7(10)8/h1,3-4,6,8H,5H2",pKaH1,9.99,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 1,2-dihydro-2-imino-1-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6222,Cc1nc(=N)n(C)c(C)c1-c1ccc([N+](=O)[O-])cc1,"InChI=1S/C13H14N4O2/c1-8-12(9(2)16(3)13(14)15-8)10-4-6-11(7-5-10)17(18)19/h4-7,14H,1-3H3",pKaH1,11.03,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-5-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6223,Cc1nc(=N)n(C)c(C)c1-c1ccccc1,"InChI=1S/C13H15N3/c1-9-12(11-7-5-4-6-8-11)10(2)16(3)13(14)15-9/h4-8,14H,1-3H3",pKaH1,11.48,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6224,CCCc1c(C)nc(=N)n(C)c1C,"InChI=1S/C10H17N3/c1-5-6-9-7(2)12-10(11)13(4)8(9)3/h11H,5-6H2,1-4H3",pKaH1,12.21,20,,O7,Approximate,B76,,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6225,CC#Cc1c(C)nc(=N)n(C)c1C,"InChI=1S/C10H13N3/c1-5-6-9-7(2)12-10(11)13(4)8(9)3/h11H,1-4H3",pKaH1,10.92,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-5-(prop-1-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6226,C#CCc1c(C)nc(=N)n(C)c1C,"InChI=1S/C10H13N3/c1-5-6-9-7(2)12-10(11)13(4)8(9)3/h1,11H,6H2,2-4H3",pKaH1,11.5,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-5-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6227,CC(C)Cn1cccnc1=O,"InChI=1S/C8H12N2O/c1-7(2)6-10-5-3-4-9-8(10)11/h3-5,7H,6H2,1-2H3",pKaH1,2.7,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1,2-dihydro-1-isobutyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6228,CC(C)n1cccnc1=O,"InChI=1S/C7H10N2O/c1-6(2)9-5-3-4-8-7(9)10/h3-6H,1-2H3",pKaH1,2.88,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1,2-dihydro-1-isopropyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6229,COn1c(C)cc(C)nc1=O,"InChI=1S/C7H10N2O2/c1-5-4-6(2)9(11-3)7(10)8-5/h4H,1-3H3",pKaH1,3.1,30,"I=0.1(NaCl), “mixed” constant",E3dg,Uncertain,Z11,,,"pyrimidine, 1,2-dihydro-1-methoxy-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6230,COc1cc(=O)ncn1C,"InChI=1S/C6H8N2O2/c1-8-4-7-5(9)3-6(8)10-2/h3-4H,1-2H3",pKaH1,~-2.7,23,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K13,,,"pyrimidine, 1,4-dihydro-6-methoxy-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1,H2SO4 -perrin_supp6230,COc1cc(=O)ncn1C,"InChI=1S/C6H8N2O2/c1-8-4-7-5(9)3-6(8)10-2/h3-4H,1-2H3",pKaH1,-2.18,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B99,,,"pyrimidine, 1,4-dihydro-6-methoxy-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6231,COc1cc(=O)n(C)cn1,"InChI=1S/C6H8N2O2/c1-8-4-7-5(10-2)3-6(8)9/h3-4H,1-2H3",pKaH1,-0.44,20,Ho scale,O6,Uncertain,B98,,,"pyrimidine, 1,6-dihydro-4-methoxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6231,COc1cc(=O)n(C)cn1,"InChI=1S/C6H8N2O2/c1-8-4-7-5(10-2)3-6(8)9/h3-4H,1-2H3",pKaH1,-0.4,23,Ho scale,O6,Uncertain,K13,,,"pyrimidine, 1,6-dihydro-4-methoxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, -perrin_supp6232,COc1cc(=S)n(C)cn1,"InChI=1S/C6H8N2OS/c1-8-4-7-5(9-2)3-6(8)10/h3-4H,1-2H3",pKaH1,-1.65,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B98,,,"pyrimidine, 1,6-dihydro-4-methoxy-1-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6233,COc1ccc(-c2cnc(=O)n(C)c2)cc1,"InChI=1S/C12H12N2O2/c1-14-8-10(7-13-12(14)15)9-3-5-11(16-2)6-4-9/h3-8H,1-2H3",pKaH1,2.08,20,"C=2x10-4M, in HCl and chloroacetate buffers",O6,Approximate,B92,,,"pyrimidine, 1,2-dihydro-5-p-methoxyphenyl-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6234,CN=c1cc[nH]c(=NC)n1C,"InChI=1S/C7H12N4/c1-8-6-4-5-10-7(9-2)11(6)3/h4-5H,1-3H3,(H,9,10)",pKaH1,11.59,20,"C=2x10-5M, as hydriodide, I=0.01, neutral molecule unstable in alkaline solutions",O5,Approximate,B73,,,"pyrimidine, 1,6-dihydro-1-methyl-2,6-bismethylimino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,alkale -perrin_supp6235,CNc1cc(=O)n(C)cn1,"InChI=1S/C6H9N3O/c1-7-5-3-6(10)9(2)4-8-5/h3-4,7H,1-2H3",pKaH1,0.82,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B103,,,"pyrimidine, 1,6-dihydro-1-methyl-4-methylamino-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6236,CN=c1ncccn1C,"InChI=1S/C6H9N3/c1-7-6-8-4-3-5-9(6)2/h3-5H,1-2H3",pKaH1,11.69,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 1,2-dihydro-1-methyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6237,CNc1cc(=S)n(C)cn1,"InChI=1S/C6H9N3S/c1-7-5-3-6(10)9(2)4-8-5/h3-4,7H,1-2H3",pKaH1,-0.48,20,Ho scale,O6,Uncertain,B103,,,"pyrimidine, 1,6-dihydro-1-methyl-4-methylamino-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6238,CSc1cc(=O)ncn1C,"InChI=1S/C6H8N2OS/c1-8-4-7-5(9)3-6(8)10-2/h3-4H,1-2H3",pKaH1,1.77,20,"Ho scale, aq. HCl solutions",O6,Approximate,B98,,,"pyrimidine, 1.4-dihydro-1-methyl-6-methylthio-4-oxo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,HCl -perrin_supp6239,CSc1cc(=O)n(C)cn1,"InChI=1S/C6H8N2OS/c1-8-4-7-5(10-2)3-6(8)9/h3-4H,1-2H3",pKaH1,0.13,20,"Ho scale, aq. HCl solutions",O6,Approximate,B98,,,"pyrimidine, 1,6-dihydro-1-methyl-4-methylthio-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6240,Cn1cc(-c2ccc([N+](=O)[O-])cc2)cnc1=O,"InChI=1S/C11H9N3O3/c1-13-7-9(6-12-11(13)15)8-2-4-10(5-3-8)14(16)17/h2-7H,1H3",pKaH1,1.53,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 1,2-dihydro-1-methyl-5-p-nitrophenyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6241,Cn1cnc(=O)c(-c2ccc([N+](=O)[O-])cc2)c1,"InChI=1S/C11H9N3O3/c1-13-6-10(11(15)12-7-13)8-2-4-9(5-3-8)14(16)17/h2-7H,1H3",pKaH1,1.4,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 1,4-dihydro-1-methyl-5-p-nitrophenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6242,Cn1cncc(-c2ccc([N+](=O)[O-])cc2)c1=O,"InChI=1S/C11H9N3O3/c1-13-7-12-6-10(11(13)15)8-2-4-9(5-3-8)14(16)17/h2-7H,1H3",pKaH1,1.25,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 1,6-dihydro-1-methyl-5-p-nitrophenyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6243,Cn1cc(-c2ccccc2)cnc1=O,"InChI=1S/C11H10N2O/c1-13-8-10(7-12-11(13)14)9-5-3-2-4-6-9/h2-8H,1H3",pKaH1,2.01,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B92,,,"pyrimidine, 1,2-dihydro-1-methyl-2-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6244,Cn1cnc(=O)c(-c2ccccc2)c1,"InChI=1S/C11H10N2O/c1-13-7-10(11(14)12-8-13)9-5-3-2-4-6-9/h2-8H,1H3",pKaH1,1.99,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 1,4-dihydro-1-methyl-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6245,Cn1cncc(-c2ccccc2)c1=O,"InChI=1S/C11H10N2O/c1-13-8-12-7-10(11(13)14)9-5-3-2-4-6-9/h2-8H,1H3",pKaH1,1.5,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 1,6-dihydro-1-methyl-6-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6246,Cc1ccc(-c2cnc(=O)n(C)c2)cc1,"InChI=1S/C12H12N2O/c1-9-3-5-10(6-4-9)11-7-13-12(15)14(2)8-11/h3-8H,1-2H3",pKaH1,2.07,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 1,2-dihydro-1-methyl-2-oxo-5-p-tolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6247,CCCn1cccnc1=O,"InChI=1S/C7H10N2O/c1-2-5-9-6-3-4-8-7(9)10/h3-4,6H,2,5H2,1H3",pKaH1,2.7,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1,2-dihydro-2-oxo-1-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6248,Oc1cc(O)ncn1,"InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKaH1,-0.3,23,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K13,,,"pyrimidine, 4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1,H2SO4 -perrin_supp6248,Oc1cc(O)ncn1,"InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKa1,5.4,23,"In aq. H2SO4 solutions, Ho scale",O5,Uncertain,K13,,,"pyrimidine, 4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,23+1,H2SO4 -perrin_supp6248,Oc1cc(O)ncn1,"InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKaH1,-0.26,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B99,,,"pyrimidine, 4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6250,CC(C)c1c(O)ncnc1O,"InChI=1S/C7H10N2O2/c1-4(2)5-6(10)8-3-9-7(5)11/h3-4H,1-2H3,(H2,8,9,10,11)",pKaH1,-0.59,20,Ho scale,O6,Uncertain,B100,,,"pyrimidine, 4,6-dihydroxy-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6250,CC(C)c1c(O)ncnc1O,"InChI=1S/C7H10N2O2/c1-4(2)5-6(10)8-3-9-7(5)11/h3-4H,1-2H3,(H2,8,9,10,11)",pKa1,5.42,20,C=0.005M,E3bg,Approximate,B100,,,"pyrimidine, 4,6-dihydroxy-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6251,Oc1cc(O)nc(S)n1,"InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKaH2,-6.71,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4,6-dihydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6251,Oc1cc(O)nc(S)n1,"InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKaH1,-4.39,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4,6-dihydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6251,Oc1cc(O)nc(S)n1,"InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,3.7,21,In 4% ethanol solutions,O5,Uncertain,S50,,,"pyrimidine, 4,6-dihydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,ethanol -perrin_supp6251,Oc1cc(O)nc(S)n1,"InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa2,7.89,21,In 4% ethanol solutions,O5,Uncertain,S50,,,"pyrimidine, 4,6-dihydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,ethanol -perrin_supp6252,Cc1nc(O)cc(O)n1,"InChI=1S/C5H6N2O2/c1-3-6-4(8)2-5(9)7-3/h2H,1H3,(H2,6,7,8,9)",pKaH1,0.21,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B99,,,"pyrimidine, 4,6-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6252,Cc1nc(O)cc(O)n1,"InChI=1S/C5H6N2O2/c1-3-6-4(8)2-5(9)7-3/h2H,1H3,(H2,6,7,8,9)",pKa1,6.35,20,C=0.005M,E3bg,Approximate,B99,,,"pyrimidine, 4,6-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6253,Cc1c(O)ncnc1O,"InChI=1S/C5H6N2O2/c1-3-4(8)6-2-7-5(3)9/h2H,1H3,(H2,6,7,8,9)",pKaH1,-0.51,20,Ho scale,O6,Uncertain,B100,,,"pyrimidine, 4,6-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6253,Cc1c(O)ncnc1O,"InChI=1S/C5H6N2O2/c1-3-4(8)6-2-7-5(3)9/h2H,1H3,(H2,6,7,8,9)",pKa1,6.03,20,C=0.005M,E3bg,Approximate,B100,,,"pyrimidine, 4,6-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6254,Cc1ccccc1Nc1cnc(O)nc1O,"InChI=1S/C11H11N3O2/c1-7-4-2-3-5-8(7)13-9-6-12-11(16)14-10(9)15/h2-6,13H,1H3,(H2,12,14,15,16)",pKaH1,-1.34,not_stated,"In aq. HCl solutions, Ho scale",O6,Uncertain,G7,,,"pyrimidine, 2,4-dihydroxy-5-(2-methyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp6254,Cc1ccccc1Nc1cnc(O)nc1O,"InChI=1S/C11H11N3O2/c1-7-4-2-3-5-8(7)13-9-6-12-11(16)14-10(9)15/h2-6,13H,1H3,(H2,12,14,15,16)",pKa1,9.12,not_stated,"In aq. HCl solutions, Ho scale",O5,Uncertain,G7,,,"pyrimidine, 2,4-dihydroxy-5-(2-methyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,A,,HCl -perrin_supp6255,Cc1ccc(Nc2cnc(O)nc2O)cc1,"InChI=1S/C11H11N3O2/c1-7-2-4-8(5-3-7)13-9-6-12-11(16)14-10(9)15/h2-6,13H,1H3,(H2,12,14,15,16)",pKaH1,-0.66,not_stated,"In aq. HCl solutions, Ho scale",O6,Uncertain,G7,,,"pyrimidine, 2,4-dihydroxy-5-(4-methyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp6255,Cc1ccc(Nc2cnc(O)nc2O)cc1,"InChI=1S/C11H11N3O2/c1-7-2-4-8(5-3-7)13-9-6-12-11(16)14-10(9)15/h2-6,13H,1H3,(H2,12,14,15,16)",pKa1,9.12,not_stated,"In aq. HCl solutions, Ho scale",O5,Uncertain,G7,,,"pyrimidine, 2,4-dihydroxy-5-(4-methyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,A,,HCl -perrin_supp6256,Cc1ccc(Nc2c(C)nc(O)nc2O)cc1,"InChI=1S/C12H13N3O2/c1-7-3-5-9(6-4-7)14-10-8(2)13-12(17)15-11(10)16/h3-6,14H,1-2H3,(H2,13,15,16,17)",pKaH1,-0.99,not_stated,"In aq. HCl solutions, Ho scale",O6,Uncertain,G7,,,"pyrimidine, 2,4-dihydroxy-6-methyl-5-(4-methyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp6256,Cc1ccc(Nc2c(C)nc(O)nc2O)cc1,"InChI=1S/C12H13N3O2/c1-7-3-5-9(6-4-7)14-10-8(2)13-12(17)15-11(10)16/h3-6,14H,1-2H3,(H2,13,15,16,17)",pKa1,9.57,not_stated,"In aq. HCl solutions, Ho scale",O5,Uncertain,G7,,,"pyrimidine, 2,4-dihydroxy-6-methyl-5-(4-methyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,A,,HCl -perrin_supp6257,Cc1ccc[n+](-c2nc(O)nc(O)c2[N+](=O)[O-])c1,"InChI=1S/C10H8N4O4/c1-6-3-2-4-13(5-6)8-7(14(17)18)9(15)12-10(16)11-8/h2-5H,1H3,(H-,11,12,15,16)/p+1",pKaH1,-0.12,20,,O6,Uncertain,B107,,,"pyrimidine, 2,4-dihydroxy-6-(3-methylpyridinium)-5-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6258,Cc1cc[n+](-c2nc(O)nc(O)c2[N+](=O)[O-])cc1,"InChI=1S/C10H8N4O4/c1-6-2-4-13(5-3-6)8-7(14(17)18)9(15)12-10(16)11-8/h2-5H,1H3,(H-,11,12,15,16)/p+1",pKaH1,0.14,20,,O6,Uncertain,B107,,,"pyrimidine, 2,4-dihydroxy-6-(4-methylpyridinium)-5-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6260,CCCc1nc(O)cc(O)n1,"InChI=1S/C7H10N2O2/c1-2-3-5-8-6(10)4-7(11)9-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",pKaH1,0.23,20,"Ho scale, aq. HCl solutions",O5,Uncertain,B99,,,"pyrimidine, 4,6-dihydroxy-2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6260,CCCc1nc(O)cc(O)n1,"InChI=1S/C7H10N2O2/c1-2-3-5-8-6(10)4-7(11)9-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",pKa1,6.35,20,C=0.005M,E3bg,Approximate,B99,,,"pyrimidine, 4,6-dihydroxy-2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6261,Sc1cc(S)ncn1,"InChI=1S/C4H4N2S2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKaH2,-7.2,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6261,Sc1cc(S)ncn1,"InChI=1S/C4H4N2S2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKaH1,-2.3,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6261,Sc1cc(S)ncn1,"InChI=1S/C4H4N2S2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKa1,3.6,21,In 4% ethanol solutions,O5,Uncertain,S50,,,"pyrimidine, 4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,ethanol -perrin_supp6261,Sc1cc(S)ncn1,"InChI=1S/C4H4N2S2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKa2,9.7,21,In 4% ethanol solutions,O5,Uncertain,S50,,,"pyrimidine, 4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,ethanol -perrin_supp6262,COc1cc(OC)ncn1,"InChI=1S/C6H8N2O2/c1-9-5-3-6(10-2)8-4-7-5/h3-4H,1-2H3",pKaH1,1.5,23,"Ho scale, aq. HCl solutions",O6,Uncertain,K13,,,"pyrimidine, 4,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,23+1,HCl -perrin_supp6262,COc1cc(OC)ncn1,"InChI=1S/C6H8N2O2/c1-9-5-3-6(10-2)8-4-7-5/h3-4H,1-2H3",pKaH1,1.49,20,"Ho scale, aq. HCl solutions",O6,Approximate,B99,,,"pyrimidine, 4,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,HCl -perrin_supp6263,COc1cnc(C)nc1OC,"InChI=1S/C7H10N2O2/c1-5-8-4-6(10-2)7(9-5)11-3/h4H,1-3H3",pKaH1,4.11,25,,"E3bg, O",Uncertain,M18,,,"pyrimidine, 4,5-dimethoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6264,CN(C)c1ncccn1,"InChI=1S/C6H9N3/c1-9(2)6-7-4-3-5-8-6/h3-5H,1-2H3",pKaH1,4.15,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6264,CN(C)c1ncccn1,"InChI=1S/C6H9N3/c1-9(2)6-7-4-3-5-8-6/h3-5H,1-2H3",pKaH1,3.87,25,C=0.001-0.01M,E3bg,Approximate,C34,,,"pyrimidine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6265,CN(C)c1ccncn1,"InChI=1S/C6H9N3/c1-9(2)6-3-4-7-5-8-6/h3-5H,1-2H3",pKaH1,6.37,25,C=0.001-0.01M,E3bg,Approximate,C34,,,"pyrimidine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6266,CN(C)c1cncnc1,"InChI=1S/C6H9N3/c1-9(2)6-3-7-5-8-4-6/h3-5H,1-2H3",pKaH1,2.96,25,C=0.001-0.01M,E3bg,Approximate,C34,,,"pyrimidine, 5-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6266,CN(C)c1cncnc1,"InChI=1S/C6H9N3/c1-9(2)6-3-7-5-8-4-6/h3-5H,1-2H3",pKaH1,2.96,25,C=0.001-0.01M,O5,Approximate,C34,,,"pyrimidine, 5-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6267,CN(C)c1nc(=N)ccn1C,"InChI=1S/C7H12N4/c1-10(2)7-9-6(8)4-5-11(7)3/h4-5,8H,1-3H3",pKaH1,13.51,20,,O7,Approximate,B101,,,"pyrimidine, 2-dimethylamino-1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6268,CN=c1nc(N(C)C)ccn1C,"InChI=1S/C8H14N4/c1-9-8-10-7(11(2)3)5-6-12(8)4/h5-6H,1-4H3",pKaH1,13.85,20,,O7,Approximate,B101,,,"pyrimidine, 4-dimethylamino-1,2-dihydro-1-methyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6269,CN(C)c1nccc(=O)n1C,"InChI=1S/C7H11N3O/c1-9(2)7-8-5-4-6(11)10(7)3/h4-5H,1-3H3",pKaH1,3.46,20,C=0.01M,E3bg,Approximate,B103,,,"pyrimidine, 2-dimethylamino-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6270,CN(C)c1ccnc(=O)n1C,"InChI=1S/C7H11N3O/c1-9(2)6-4-5-8-7(11)10(6)3/h4-5H,1-3H3",pKaH1,6.02,20,C=0.005M,E3bg,Approximate,B102,,,"pyrimidine, 4-dimethylamino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6271,CN(C)c1nccc(=S)n1C,"InChI=1S/C7H11N3S/c1-9(2)7-8-5-4-6(11)10(7)3/h4-5H,1-3H3",pKaH1,1.97,20,C=0.01M,E3bg,Approximate,B103,,,"pyrimidine, 2-dimethylamino-1,6-dihydro-1-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6272,CN(C)c1ccn(C)c(=S)n1,"InChI=1S/C7H11N3S/c1-9(2)6-4-5-10(3)7(11)8-6/h4-5H,1-3H3",pKaH1,2.59,20,C=0.01M,E3bg,Approximate,B103,,,"pyrimidine, 4-dimethylamino-1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6273,CN(C)c1cc(=S)n(C)cn1,"InChI=1S/C7H11N3S/c1-9(2)6-4-7(11)10(3)5-8-6/h4-5H,1-3H3",pKaH1,-0.8,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B103,,,"pyrimidine, 4-dimethylamino-1,6-dihydro-1-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6274,Cc1cc(N(C)C)nc(C)n1,"InChI=1S/C8H13N3/c1-6-5-8(11(3)4)10-7(2)9-6/h5H,1-4H3",pKaH1,7.72,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 4-dimethylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6275,CCOC(=O)c1cnc(C)nc1N(C)C,"InChI=1S/C10H15N3O2/c1-5-15-10(14)8-6-11-7(2)12-9(8)13(3)4/h6H,5H2,1-4H3",pKaH1,5.54,25,,E3bg,Uncertain,M18,,,"pyrimidine, 4-dimethylamino-5-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6276,CCOc1nc(N(C)C)ncc1[N+](=O)[O-],"InChI=1S/C8H12N4O3/c1-4-15-7-6(12(13)14)5-9-8(10-7)11(2)3/h5H,4H2,1-3H3",pKaH1,1.25,20,,O6,Uncertain,B107,,,"pyrimidine, 2-dimethylamino-4-ethoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6277,CN(C)c1ncc([N+](=O)[O-])c(NC2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1,"InChI=1S/C12H19N5O8/c1-16(2)11-13-3-5(17(23)24)10(14-11)15-12(22)9(21)8(20)7(19)6(4-18)25-12/h3,6-9,18-22H,4H2,1-2H3,(H,13,14,15)/t6-,7-,8+,9-,12?/m1/s1",pKaH1,2.27,20,,O,Uncertain,P27,,,"pyrimidine, 2-dimethylamino-4-D-glucopyranosamino-5-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6278,CN(C)c1nccc(O)n1,"InChI=1S/C6H9N3O/c1-9(2)6-7-4-3-5(10)8-6/h3-4H,1-2H3,(H,7,8,10)",pKaH1,3.65,20,C=0.01M,E3bg,Approximate,B103,,,"pyrimidine, 2-dimethylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6278,CN(C)c1nccc(O)n1,"InChI=1S/C6H9N3O/c1-9(2)6-7-4-3-5(10)8-6/h3-4H,1-2H3,(H,7,8,10)",pKa1,9.91,20,C=0.005M,E3bg,Approximate,B103,,,"pyrimidine, 2-dimethylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6279,CN(C)c1nccc(S)n1,"InChI=1S/C6H9N3S/c1-9(2)6-7-4-3-5(10)8-6/h3-4H,1-2H3,(H,7,8,10)",pKaH1,2.17,20,C=0.01M,E3bg,Approximate,B103,,,"pyrimidine, 2-dimethylamino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6279,CN(C)c1nccc(S)n1,"InChI=1S/C6H9N3S/c1-9(2)6-7-4-3-5(10)8-6/h3-4H,1-2H3,(H,7,8,10)",pKa1,8.04,20,C=0.005M,E3bg,Approximate,B103,,,"pyrimidine, 2-dimethylamino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), -perrin_supp6280,CN(C)c1ccnc(S)n1,"InChI=1S/C6H9N3S/c1-9(2)5-3-4-7-6(10)8-5/h3-4H,1-2H3,(H,7,8,10)",pKaH1,2.37,20,C=0.01M,E3bg,Approximate,B103,,,"pyrimidine, 4-dimethylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6280,CN(C)c1ccnc(S)n1,"InChI=1S/C6H9N3S/c1-9(2)5-3-4-7-6(10)8-5/h3-4H,1-2H3,(H,7,8,10)",pKa1,11.18,20,I=0.01,O5,Uncertain,B103,,,"pyrimidine, 4-dimethylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6281,CN(C)c1cc(S)ncn1,"InChI=1S/C6H9N3S/c1-9(2)5-3-6(10)8-4-7-5/h3-4H,1-2H3,(H,7,8,10)",pKaH1,-0.27,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B103,,,"pyrimidine, 4-dimethylamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6281,CN(C)c1cc(S)ncn1,"InChI=1S/C6H9N3S/c1-9(2)5-3-6(10)8-4-7-5/h3-4H,1-2H3,(H,7,8,10)",pKa1,9.5,20,C=0.005M,E3bg,Uncertain,B103,,,"pyrimidine, 4-dimethylamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6282,COc1ccnc(N(C)C)n1,"InChI=1S/C7H11N3O/c1-10(2)7-8-5-4-6(9-7)11-3/h4-5H,1-3H3",pKaH1,5.85,20,C=0.005M,E3bg,Approximate,B4,,,"pyrimidine, 2-dimethylamino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6283,COc1nccc(N(C)C)n1,"InChI=1S/C7H11N3O/c1-10(2)6-4-5-8-7(9-6)11-3/h4-5H,1-3H3",pKaH1,6.17,20,I=0.01,O5,Approximate,B93,,,"pyrimidine, 4-dimethylamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6283,COc1nccc(N(C)C)n1,"InChI=1S/C7H11N3O/c1-10(2)6-4-5-8-7(9-6)11-3/h4-5H,1-3H3",pKaH1,6.17,,No details,,Uncertain,W12,,,"pyrimidine, 4-dimethylamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6284,Cc1nccc(N(C)C)n1,"InChI=1S/C7H11N3/c1-6-8-5-4-7(9-6)10(2)3/h4-5H,1-3H3",pKaH1,7.49,25,,E3bg,Uncertain,M18,,,"pyrimidine, 4-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6285,CNc1ccnc(N(C)C)n1,"InChI=1S/C7H12N4/c1-8-6-4-5-9-7(10-6)11(2)3/h4-5H,1-3H3,(H,8,9,10)",pKaH1,8.08,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 2-dimethylamino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6286,CNc1nc(N(C)C)ncc1[N+](=O)[O-],"InChI=1S/C7H11N5O2/c1-8-6-5(12(13)14)4-9-7(10-6)11(2)3/h4H,1-3H3,(H,8,9,10)",pKaH1,3.7,20,,O,Uncertain,P26,,,"pyrimidine, 2-dimethylamino-4-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6287,CNc1ncnc(N(C)C)c1[N+](=O)[O-],"InChI=1S/C7H11N5O2/c1-8-6-5(12(13)14)7(11(2)3)10-4-9-6/h4H,1-3H3,(H,8,9,10)",pKaH1,2.85,20,I=0.01,O5,Approximate,B90,,,"pyrimidine, 4-dimethylamino-6-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6288,CSc1ccnc(N(C)C)n1,"InChI=1S/C7H11N3S/c1-10(2)7-8-5-4-6(9-7)11-3/h4-5H,1-3H3",pKaH1,5.02,20,C=0.005M,E3bg,Approximate,B103,,,"pyrimidine, 2-dimethylamino-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6289,CSc1nccc(N(C)C)n1,"InChI=1S/C7H11N3S/c1-10(2)6-4-5-8-7(9-6)11-3/h4-5H,1-3H3",pKaH1,5.71,20,C=0.005M,E3bg,Approximate,B103,,,"pyrimidine, 4-dimethylamino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6290,CSc1cc(N(C)C)ncn1,"InChI=1S/C7H11N3S/c1-10(2)6-4-7(11-3)9-5-8-6/h4-5H,1-3H3",pKaH1,4.55,20,C=0.005M,E3bg,Approximate,B103,,,"pyrimidine, 4-dimethylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6291,CN(C)c1ccc(-c2cnc(=N)n(C)c2)cc1,"InChI=1S/C13H16N4/c1-16(2)12-6-4-10(5-7-12)11-8-15-13(14)17(3)9-11/h4-9,14H,1-3H3",pKaH1,11.26,20,"I=0.01, “practical” constants",O5,Approximate,B76b,,,"pyrimidine, 5-(4-dimethylaminophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6291,CN(C)c1ccc(-c2cnc(=N)n(C)c2)cc1,"InChI=1S/C13H16N4/c1-16(2)12-6-4-10(5-7-12)11-8-15-13(14)17(3)9-11/h4-9,14H,1-3H3",pKaH2,3.19,20,"I=0.01, “practical” constants",O5,Approximate,B76b,,,"pyrimidine, 5-(4-dimethylaminophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6292,COc1ncc(-c2ccc(N(C)C)cc2)cn1,"InChI=1S/C13H15N3O/c1-16(2)12-6-4-10(5-7-12)11-8-14-13(17-3)15-9-11/h4-9H,1-3H3",pKaH1,4.31,20,I=0.01,O5,Approximate,B92,,,"pyrimidine, 5-(4-dimethylaminophenyl)-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6292,COc1ncc(-c2ccc(N(C)C)cc2)cn1,"InChI=1S/C13H15N3O/c1-16(2)12-6-4-10(5-7-12)11-8-14-13(17-3)15-9-11/h4-9H,1-3H3",pKaH2,0.22,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B92,,,"pyrimidine, 5-(4-dimethylaminophenyl)-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6293,CNc1ncc(-c2ccc(N(C)C)cc2)cn1,"InChI=1S/C13H16N4/c1-14-13-15-8-11(9-16-13)10-4-6-12(7-5-10)17(2)3/h4-9H,1-3H3,(H,14,15,16)",pKaH1,4.72,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 5-(4-dimethylaminophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6293,CNc1ncc(-c2ccc(N(C)C)cc2)cn1,"InChI=1S/C13H16N4/c1-14-13-15-8-11(9-16-13)10-4-6-12(7-5-10)17(2)3/h4-9H,1-3H3,(H,14,15,16)",pKaH2,2.82,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 5-(4-dimethylaminophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6294,CNc1cc(C)nc(C)n1,"InChI=1S/C7H11N3/c1-5-4-7(8-3)10-6(2)9-5/h4H,1-3H3,(H,8,9,10)",pKaH1,7.56,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2,6-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6295,CNc1nc(C)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1,"InChI=1S/C13H14N4O2/c1-8-12(9(2)16-13(14-3)15-8)10-4-6-11(7-5-10)17(18)19/h4-7H,1-3H3,(H,14,15,16)",pKaH1,4.41,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 4,6-dimethyl-2-methylamino-5-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6296,CNc1nc(C)c(-c2ccccc2)c(C)n1,"InChI=1S/C13H15N3/c1-9-12(11-7-5-4-6-8-11)10(2)16-13(14-3)15-9/h4-8H,1-3H3,(H,14,15,16)",pKaH1,5.12,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 4,6-dimethyl-2-methylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6297,CCCc1c(C)nc(NC)nc1C,"InChI=1S/C10H17N3/c1-5-6-9-7(2)12-10(11-4)13-8(9)3/h5-6H2,1-4H3,(H,11,12,13)",pKaH1,5.58,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 4,6-dimethyl-2-methylamino-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6298,CC#Cc1c(C)nc(NC)nc1C,"InChI=1S/C10H13N3/c1-5-6-9-7(2)12-10(11-4)13-8(9)3/h1-4H3,(H,11,12,13)",pKaH1,4.08,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 4,6-dimethyl-2-methylamino-5-(prop-1-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6299,C#CCc1c(C)nc(NC)nc1C,"InChI=1S/C10H13N3/c1-5-6-9-7(2)12-10(11-4)13-8(9)3/h1H,6H2,2-4H3,(H,11,12,13)",pKaH1,4.87,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 4,6-dimethyl-2-methylamino-5-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6300,CSc1cc(C)nc(C)n1,"InChI=1S/C7H10N2S/c1-5-4-7(10-3)9-6(2)8-5/h4H,1-3H3",pKaH1,4,20,I=0.01,O5,Approximate,B85,,,"pyrimidine, 2,4-dimethyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6301,CSc1nc(C)cc(C)n1,"InChI=1S/C7H10N2S/c1-5-4-6(2)9-7(8-5)10-3/h4H,1-3H3",pKaH1,2.12,20,I=0.01,O6,Approximate,B85,,,"pyrimidine, 4,6-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6302,CC(C)CCC(C)Nc1ncccn1,"InChI=1S/C11H19N3/c1-9(2)5-6-10(3)14-11-12-7-4-8-13-11/h4,7-10H,5-6H2,1-3H3,(H,12,13,14)",pKaH1,4.06,20,"C=5x10-5m, in formate and acetate buffers",O5,Approximate,B73,,,"pyrimidine, 2-(1,4-dimethylpentyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6303,Cc1cc(NC(C)CCC(C)C)nc(C)n1,"InChI=1S/C13H23N3/c1-9(2)6-7-10(3)15-13-8-11(4)14-12(5)16-13/h8-10H,6-7H2,1-5H3,(H,14,15,16)",pKaH1,7.8,20,"C=2x10-5mg, in phosphate and TRIS buffers",O5,Uncertain,B73,,,"pyrimidine, 4-(1,4-dimethylpentyl)amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6304,Cc1cc(C)nc(NC(C)CCC(C)C)n1,"InChI=1S/C13H23N3/c1-9(2)6-7-10(3)14-13-15-11(4)8-12(5)16-13/h8-10H,6-7H2,1-5H3,(H,14,15,16)",pKaH1,5.4,20,"C=4x10-5M, I=0.01",O5,Uncertain,B73,,,"pyrimidine, 2-(1,4-dimethylpentyl)amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6305,CCCNc1nc(C)cc(C)n1,"InChI=1S/C9H15N3/c1-4-5-10-9-11-7(2)6-8(3)12-9/h6H,4-5H2,1-3H3,(H,10,11,12)",pKaH1,5.14,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 4,6-dimethyl-2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6306,C#CCNc1nc(C)cc(C)n1,"InChI=1S/C9H11N3/c1-4-5-10-9-11-7(2)6-8(3)12-9/h1,6H,5H2,2-3H3,(H,10,11,12)",pKaH1,4.37,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 4,6-dimethyl-2-(prop-2-ynylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6307,Cc1cc(S(=O)(=O)O)nc(C)n1,"InChI=1S/C6H8N2O3S/c1-4-3-6(12(9,10)11)8-5(2)7-4/h3H,1-2H3,(H,9,10,11)",pKaH1,1.62,20,"C=5x10-5M, as K+ salt, in aq. HCl solutions",O6,Approximate,B73,,,"pyrimidine, 2,6-dimethyl-4-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6309,c1ccc(C(Nc2ncccn2)c2ccccc2)cc1,"InChI=1S/C17H15N3/c1-3-8-14(9-4-1)16(15-10-5-2-6-11-15)20-17-18-12-7-13-19-17/h1-13,16H,(H,18,19,20)",pKaH1,3.01,20,"In chloroacetate and formate buffers, I=0.01",O5,Uncertain,B73,,,"pyrimidine, 2-diphenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6310,Cc1cc(C)nc(NC(c2ccccc2)c2ccccc2)n1,"InChI=1S/C19H19N3/c1-14-13-15(2)21-19(20-14)22-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,18H,1-2H3,(H,20,21,22)",pKaH1,4.28,20,"C=2x10-5M, acetate and formate buffers, I=0.01",O5,Uncertain,B73,,,"pyrimidine, 2-diphenylmethylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6311,CCOc1ncccn1,"InChI=1S/C6H8N2O/c1-2-9-6-7-4-3-5-8-6/h3-5H,2H2,1H3",pKaH1,1.27,20,"Ho scale, aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,HCl -perrin_supp6312,CCOC(=O)COn1c(C)cc(C)nc1=O,"InChI=1S/C10H14N2O4/c1-4-15-9(13)6-16-12-8(3)5-7(2)11-10(12)14/h5H,4,6H2,1-3H3",pKaH1,2.85,30,"I=0.1(NaCl) C=0.006M, ""mixed"" constant",E3dg,Approximate,Z11,,,"pyrimidine, 1-ethoxycarbonylmethoxy-1,2-dihydro-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6313,CCOC(=O)c1cnc(C)nc1OCC,"InChI=1S/C10H14N2O3/c1-4-14-9-8(10(13)15-5-2)6-11-7(3)12-9/h6H,4-5H2,1-3H3",pKaH1,2.7,25,No details,O,Uncertain,M18,,,"pyrimidine, 4-ethoxy-5-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6314,CCOc1ncc(C)cn1,"InChI=1S/C7H10N2O/c1-3-10-7-8-4-6(2)5-9-7/h4-5H,3H2,1-2H3",pKaH1,1.75,20,"Ho scale, aq. HCl solutions",O6,Approximate,B91,,,"pyrimidine, 2-ethoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6315,CCC1(CCN2CCOCC2)C(=O)N=C(O)N=C1O,"InChI=1S/C12H19N3O4/c1-2-12(3-4-15-5-7-19-8-6-15)9(16)13-11(18)14-10(12)17/h2-8H2,1H3,(H2,13,14,16,17,18)",pKaH1,5.04,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-4,5-dihydro-2,6-dihydroxy-5-(2-morpholinoethyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6315,CCC1(CCN2CCOCC2)C(=O)N=C(O)N=C1O,"InChI=1S/C12H19N3O4/c1-2-12(3-4-15-5-7-19-8-6-15)9(16)13-11(18)14-10(12)17/h2-8H2,1H3,(H2,13,14,16,17,18)",pKa1,7.9,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-4,5-dihydro-2,6-dihydroxy-5-(2-morpholinoethyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6316,CCCC(C)C1(CC)C(=O)N=C(S)N=C1O,"InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKaH1,-7.15,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 5-ethyl-5,6-dihydro-4-hydroxy-2-mercapto-5-(1-methylbutyl)-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6316,CCCC(C)C1(CC)C(=O)N=C(S)N=C1O,"InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.58,21,In 4% ethanol solutions,O5,Uncertain,S50,,,"pyrimidine, 5-ethyl-5,6-dihydro-4-hydroxy-2-mercapto-5-(1-methylbutyl)-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,ethanol -perrin_supp6317,CCn1cc(C)c(O)nc1=O,"InChI=1S/C7H10N2O2/c1-3-9-4-5(2)6(10)8-7(9)11/h4H,3H2,1-2H3,(H,8,10,11)",pKaH1,0.67,not_stated,,O2,Uncertain,P8,,,"pyrimidine, 1-ethyl-1,2-dihydro-4-hydroxy-5-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6318,CCn1ccc(O)nc1=O,"InChI=1S/C6H8N2O2/c1-2-8-4-3-5(9)7-6(8)10/h3-4H,2H2,1H3,(H,7,9,10)",pKaH1,0.45,not_stated,,O2,Uncertain,P8,,,"pyrimidine, 1-ethyl-1,2-dihydro-4-hydroxy-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6319,CCn1cccnc1=NC,"InChI=1S/C7H11N3/c1-3-10-6-4-5-9-7(10)8-2/h4-6H,3H2,1-2H3",pKaH1,11.84,20,I=0.01,"O5, O7",Approximate,B79,,,"pyrimidine, 1-ethyl-1,2-dihydro-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6320,CCn1cc(C)cnc1=O,"InChI=1S/C7H10N2O/c1-3-9-5-6(2)4-8-7(9)10/h4-5H,3H2,1-2H3",pKaH1,2.75,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1-ethyl-1,2-dihydro-5-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6321,CCn1c(C)ccnc1=O,"InChI=1S/C7H10N2O/c1-3-9-6(2)4-5-8-7(9)10/h4-5H,3H2,1-2H3",pKaH1,3.42,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1-ethyl-1,2-dihydro-6-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6322,CCn1cccnc1=O,"InChI=1S/C6H8N2O/c1-2-8-5-3-4-7-6(8)9/h3-5H,2H2,1H3",pKaH1,2.6,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1-ethyl-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6323,CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N(CCN2CCOCC2)C1=O,"InChI=1S/C24H34N4O5/c1-2-24(20-6-4-3-5-7-20)21(29)27(10-8-25-12-16-32-17-13-25)23(31)28(22(24)30)11-9-26-14-18-33-19-15-26/h3-7H,2,8-19H2,1H3",pKaH1,5.9,20,C=0.01M,"E3bg, R3c",Uncertain,M14,,,"pyrimidine, 5-ethyl-hexahydro-1,3-di(2-morpholinoethyl)-2,4,6-trioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6323,CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N(CCN2CCOCC2)C1=O,"InChI=1S/C24H34N4O5/c1-2-24(20-6-4-3-5-7-20)21(29)27(10-8-25-12-16-32-17-13-25)23(31)28(22(24)30)11-9-26-14-18-33-19-15-26/h3-7H,2,8-19H2,1H3",pKaH2,4.91,20,C=0.01M,"E3bg, R3c",Uncertain,M14,,,"pyrimidine, 5-ethyl-hexahydro-1,3-di(2-morpholinoethyl)-2,4,6-trioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6324,CCC1(c2ccccc2)C(=O)N(C)C(=O)N(CCN2CCOCC2)C1=O,"InChI=1S/C19H25N3O4/c1-3-19(15-7-5-4-6-8-15)16(23)20(2)18(25)22(17(19)24)10-9-21-11-13-26-14-12-21/h4-8H,3,9-14H2,1-2H3",pKaH1,5.74,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-hexahydro-1-(2-morpholinoethyl)-3-methyl-2,4,6-trioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6325,CCN=c1ncccn1C,"InChI=1S/C7H11N3/c1-3-8-7-9-5-4-6-10(7)2/h4-6H,3H2,1-2H3",pKaH1,12.02,20,,O7,Approximate,B79,,,"pyrimidine, 2-ethylimino-1,2-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6326,CCC1(c2ccccc2)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O,"InChI=1S/C19H25N3O4/c1-3-19(15-7-5-4-6-8-15)16(23)20-18(25)22(17(19)24)14(2)13-21-9-11-26-12-10-21/h4-8,14H,3,9-13H2,1-2H3,(H,20,23,25)",pKaH1,5.63,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(1-methyl-2-morpholinoethyl)-2,6-dioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6326,CCC1(c2ccccc2)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O,"InChI=1S/C19H25N3O4/c1-3-19(15-7-5-4-6-8-15)16(23)20-18(25)22(17(19)24)14(2)13-21-9-11-26-12-10-21/h4-8,14H,3,9-13H2,1-2H3,(H,20,23,25)",pKa1,8.49,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(1-methyl-2-morpholinoethyl)-2,6-dioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6327,CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N=C1O,"InChI=1S/C18H23N3O4/c1-2-18(14-6-4-3-5-7-14)15(22)19-17(24)21(16(18)23)9-8-20-10-12-25-13-11-20/h3-7H,2,8-13H2,1H3,(H,19,22,24)",pKaH1,5.44,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(2-morpholinoethyl)-2,6-dioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6327,CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N=C1O,"InChI=1S/C18H23N3O4/c1-2-18(14-6-4-3-5-7-14)15(22)19-17(24)21(16(18)23)9-8-20-10-12-25-13-11-20/h3-7H,2,8-13H2,1H3,(H,19,22,24)",pKa1,7.86,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(2-morpholinoethyl)-2,6-dioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6328,CCC1(c2ccccc2)C(=O)N(CCCN2CCOCC2)C(=O)N=C1O,"InChI=1S/C19H25N3O4/c1-2-19(15-7-4-3-5-8-15)16(23)20-18(25)22(17(19)24)10-6-9-21-11-13-26-14-12-21/h3-5,7-8H,2,6,9-14H2,1H3,(H,20,23,25)",pKaH1,6.73,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-1,2.5,6-tetrahydro-4-hydroxy-1-(3-morpholinopropyl)-2,6-dioxo-5-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6328,CCC1(c2ccccc2)C(=O)N(CCCN2CCOCC2)C(=O)N=C1O,"InChI=1S/C19H25N3O4/c1-2-19(15-7-4-3-5-8-15)16(23)20-18(25)22(17(19)24)10-6-9-21-11-13-26-14-12-21/h3-5,7-8H,2,6,9-14H2,1H3,(H,20,23,25)",pKa1,8.17,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-1,2.5,6-tetrahydro-4-hydroxy-1-(3-morpholinopropyl)-2,6-dioxo-5-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp6329,CCSc1ncccn1,"InChI=1S/C6H8N2S/c1-2-9-6-7-4-3-5-8-6/h3-5H,2H2,1H3",pKaH1,0.7,20,,O6,Approximate,B84,,,"pyrimidine, 2-ethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6330,CCSc1ccncn1,"InChI=1S/C6H8N2S/c1-2-9-6-3-4-7-5-8-6/h3-5H,2H2,1H3",pKaH1,2.6,20,,O5,Approximate,B84,,,"pyrimidine, 4-ethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6331,Cn1cc(-c2ccc(F)cc2)cnc1=N,"InChI=1S/C11H10FN3/c1-15-7-9(6-14-11(15)13)8-2-4-10(12)5-3-8/h2-7,13H,1H3",pKaH1,10.62,20,"I=0.01, ""practical"" constant",O5,Approximate,B76b,,,"pyrimidine, 5-(4-fluorophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6332,CNc1ncc(-c2ccc(F)cc2)cn1,"InChI=1S/C11H10FN3/c1-13-11-14-6-9(7-15-11)8-2-4-10(12)5-3-8/h2-7H,1H3,(H,13,14,15)",pKaH1,3.39,20,"I=0.01, ""practical"" constant",O5,Approximate,B76b,,,"pyrimidine, 5-(4-fluorophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6333,CNc1ncnc(NC)c1NC=O,"InChI=1S/C7H11N5O/c1-8-6-5(12-4-13)7(9-2)11-3-10-6/h3-4H,1-2H3,(H,12,13)(H2,8,9,10,11)",pKaH1,4.95,20,I=0.01,O5,Approximate,B90,,,"pyrimidine, 5-formamido-4,6-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6334,CNc1nc(SC)nc(NC)c1NC=O,"InChI=1S/C8H13N5OS/c1-9-6-5(11-4-14)7(10-2)13-8(12-6)15-3/h4H,1-3H3,(H,11,14)(H2,9,10,12,13)",pKaH1,4.12,20,I=0.01,O5,Approximate,B90,,,"pyrimidine, 5-formamido-4,6-bismethylamino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6335,CNc1nc(C)nc(SC)c1NC=O,"InChI=1S/C8H12N4OS/c1-5-11-7(9-2)6(10-4-13)8(12-5)14-3/h4H,1-3H3,(H,10,13)(H,9,11,12)",pKaH1,3.87,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-formamido-2-methyl-4-methylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6337,C1CNCNC1,"InChI=1S/C4H10N2/c1-2-5-4-6-3-1/h5-6H,1-4H2",pKaH1,9.75,20,,E3bg,Approximate,E23,,,"pyrimidine, hexahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6338,CCCCCCNc1ncccn1,"InChI=1S/C10H17N3/c1-2-3-4-5-7-11-10-12-8-6-9-13-10/h6,8-9H,2-5,7H2,1H3,(H,11,12,13)",pKaH1,4.13,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 2-hexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6339,NNc1ncccn1,"InChI=1S/C4H6N4/c5-8-4-6-2-1-3-7-4/h1-3H,5H2,(H,6,7,8)",pKaH1,4.55,20,I=0.01,O5,Approximate,B82,,,"pyrimidine, 2-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6339,NNc1ncccn1,"InChI=1S/C4H6N4/c5-8-4-6-2-1-3-7-4/h1-3H,5H2,(H,6,7,8)",pKaH2,-0.46,20,Ho scale,O6,Uncertain,B82,,,"pyrimidine, 2-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), -perrin_supp6340,COc1ncnc(NN)c1[N+](=O)[O-],"InChI=1S/C5H7N5O3/c1-13-5-3(10(11)12)4(9-6)7-2-8-5/h2H,6H2,1H3,(H,7,8,9)",pKaH1,2.72,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4-hydrazino-6-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6341,NNc1ncncc1[N+](=O)[O-],"InChI=1S/C4H5N5O2/c5-8-4-3(9(10)11)1-6-2-7-4/h1-2H,5H2,(H,6,7,8)",pKaH1,2.58,20,I=0.01,O5,Approximate,B51,,,"pyrimidine, 4-hydrazino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6342,Cc1cc(C)nc(O)n1,"InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)",pKaH1,3.77,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6342,Cc1cc(C)nc(O)n1,"InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)",pKa1,10.5,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6342,Cc1cc(C)nc(O)n1,"InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)",pKaH1,3.75,30,"I=0.1(NaCl), ""mixed"" constants",E3dg,Uncertain,Z11,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6342,Cc1cc(C)nc(O)n1,"InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)",pKa1,9.9,30,"I=0.1(NaCl), ""mixed"" constants",E3dg,Uncertain,Z11,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6343,Cc1cc(O)nc(C)n1,"InChI=1S/C6H8N2O/c1-4-3-6(9)8-5(2)7-4/h3H,1-2H3,(H,7,8,9)",pKaH1,3.01,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 4-hydroxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6343,Cc1cc(O)nc(C)n1,"InChI=1S/C6H8N2O/c1-4-3-6(9)8-5(2)7-4/h3H,1-2H3,(H,7,8,9)",pKa1,9.82,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 4-hydroxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6344,CCCc1c(C)nc(O)nc1C,"InChI=1S/C9H14N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h4-5H2,1-3H3,(H,10,11,12)",pKaH1,4.17,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6344,CCCc1c(C)nc(O)nc1C,"InChI=1S/C9H14N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h4-5H2,1-3H3,(H,10,11,12)",pKa1,10.89,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6345,CC#Cc1c(C)nc(O)nc1C,"InChI=1S/C9H10N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h1-3H3,(H,10,11,12)",pKaH1,2.67,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-(prop-1-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6345,CC#Cc1c(C)nc(O)nc1C,"InChI=1S/C9H10N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h1-3H3,(H,10,11,12)",pKa1,9.49,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-(prop-1-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6346,C#CCc1c(C)nc(O)nc1C,"InChI=1S/C9H10N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h1H,5H2,2-3H3,(H,10,11,12)",pKaH1,3.51,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6346,C#CCc1c(C)nc(O)nc1C,"InChI=1S/C9H10N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h1H,5H2,2-3H3,(H,10,11,12)",pKa1,10.25,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6347,OCCNc1ncccn1,"InChI=1S/C6H9N3O/c10-5-4-9-6-7-2-1-3-8-6/h1-3,10H,4-5H2,(H,7,8,9)",pKaH1,3.53,20,I=0.01,O5,Approximate,B80,,,"pyrimidine, 2-β-hydroxyethylamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6348,OCCNc1ccnc(O)n1,"InChI=1S/C6H9N3O2/c10-4-3-7-5-1-2-8-6(11)9-5/h1-2,10H,3-4H2,(H2,7,8,9,11)",pKaH1,4.64,not_stated,C=0.001M,E3bg,Uncertain,N3,,,"pyrimidine, 2-hydroxy-4-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6349,CC(C)c1c(O)ncnc1S,"InChI=1S/C7H10N2OS/c1-4(2)5-6(10)8-3-9-7(5)11/h3-4H,1-2H3,(H2,8,9,10,11)",pKaH1,-0.66,20,Ho scale,O6,Uncertain,B100,,,"pyrimidine, 4-hydroxy-5-isopropyl-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6349,CC(C)c1c(O)ncnc1S,"InChI=1S/C7H10N2OS/c1-4(2)5-6(10)8-3-9-7(5)11/h3-4H,1-2H3,(H2,8,9,10,11)",pKa1,5.1,20,I=0.01,O5,Uncertain,B100,,,"pyrimidine, 4-hydroxy-5-isopropyl-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6349,CC(C)c1c(O)ncnc1S,"InChI=1S/C7H10N2OS/c1-4(2)5-6(10)8-3-9-7(5)11/h3-4H,1-2H3,(H2,8,9,10,11)",pKa2,12.3,20,I=0.01,O7,Uncertain,B100,,,"pyrimidine, 4-hydroxy-5-isopropyl-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6350,Oc1ccnc(S)n1,"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKaH2,-6.64,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4-hydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6350,Oc1ccnc(S)n1,"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKaH1,-4.16,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4-hydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6350,Oc1ccnc(S)n1,"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,7.65,21,In 4% ethanol,O5,Uncertain,S50,,,"pyrimidine, 4-hydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,4% ethanol -perrin_supp6351,Oc1cc(S)ncn1,"InChI=1S/C4H4N2OS/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKa1,4.33,20,I=0.01,O5,Approximate,B87,,,"pyrimidine, 4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6351,Oc1cc(S)ncn1,"InChI=1S/C4H4N2OS/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKa2,10.52,20,I=0.01,O5,Approximate,B87,,,"pyrimidine, 4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6351,Oc1cc(S)ncn1,"InChI=1S/C4H4N2OS/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKaH1,-1.7,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B98,,,"pyrimidine, 4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6352,Cc1c(O)ncnc1S,"InChI=1S/C5H6N2OS/c1-3-4(8)6-2-7-5(3)9/h2H,1H3,(H2,6,7,8,9)",pKaH1,-1.16,20,Ho scale,O6,Uncertain,B100,,,"pyrimidine, 4-hydroxy-6-mercapto-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6352,Cc1c(O)ncnc1S,"InChI=1S/C5H6N2OS/c1-3-4(8)6-2-7-5(3)9/h2H,1H3,(H2,6,7,8,9)",pKa1,4.97,20,I=0.01,O5,Approximate,B100,,,"pyrimidine, 4-hydroxy-6-mercapto-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6352,Cc1c(O)ncnc1S,"InChI=1S/C5H6N2OS/c1-3-4(8)6-2-7-5(3)9/h2H,1H3,(H2,6,7,8,9)",pKa2,11.74,20,I=0.01,O7,Uncertain,B100,,,"pyrimidine, 4-hydroxy-6-mercapto-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6354,COc1cc(O)ncn1,"InChI=1S/C5H6N2O2/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)",pKaH1,-0.1,23,I=0.01,O6,Uncertain,K13,,,"pyrimidine, 4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, -perrin_supp6354,COc1cc(O)ncn1,"InChI=1S/C5H6N2O2/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)",pKaH1,-0.22,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B99,,,"pyrimidine, 4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6354,COc1cc(O)ncn1,"InChI=1S/C5H6N2O2/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)",pKa1,8.47,20,I=0.01,O5,Uncertain,B99,,,"pyrimidine, 4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6355,COc1ccc(-c2cnc(O)nc2)cc1,"InChI=1S/C11H10N2O2/c1-15-10-4-2-8(3-5-10)9-6-12-11(14)13-7-9/h2-7H,1H3,(H,12,13,14)",pKaH1,1.91,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 2-hydroxy-5-p-methoxyphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6355,COc1ccc(-c2cnc(O)nc2)cc1,"InChI=1S/C11H10N2O2/c1-15-10-4-2-8(3-5-10)9-6-12-11(14)13-7-9/h2-7H,1H3,(H,12,13,14)",pKa1,8.86,20,I=0.01,O5,Approximate,B92,,,"pyrimidine, 2-hydroxy-5-p-methoxyphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6356,Cc1cncnc1O,"InChI=1S/C5H6N2O/c1-4-2-6-3-7-5(4)8/h2-3H,1H3,(H,6,7,8)",pKaH1,2.29,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 4-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6356,Cc1cncnc1O,"InChI=1S/C5H6N2O/c1-4-2-6-3-7-5(4)8/h2-3H,1H3,(H,6,7,8)",pKa1,9.17,20,I=0.01,O5,Uncertain,B91,,,"pyrimidine, 4-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6357,CSc1ncnc(O)c1C,"InChI=1S/C6H8N2OS/c1-4-5(9)7-3-8-6(4)10-2/h3H,1-2H3,(H,7,8,9)",pKaH1,-0.03,20,"Ho scale, aq. HCl solutions",O6,Approximate,B100,,,"pyrimidine, 4-hydroxy-5-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6357,CSc1ncnc(O)c1C,"InChI=1S/C6H8N2OS/c1-4-5(9)7-3-8-6(4)10-2/h3H,1-2H3,(H,7,8,9)",pKa1,9.12,20,C=0.005M,E3bg,Approximate,B100,,,"pyrimidine, 4-hydroxy-5-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6358,CSc1cc(O)ncn1,"InChI=1S/C5H6N2OS/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)",pKaH1,-0.11,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B98,,,"pyrimidine, 4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6358,CSc1cc(O)ncn1,"InChI=1S/C5H6N2OS/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)",pKa1,8.52,20,I=0.01,O5,Approximate,B87,,,"pyrimidine, 4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6358,CSc1cc(O)ncn1,"InChI=1S/C5H6N2OS/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)",pKaH2,-7.03,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6358,CSc1cc(O)ncn1,"InChI=1S/C5H6N2OS/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)",pKa1,8.47,21,In 4% ethanol solutions,O5,Uncertain,S50,,,"pyrimidine, 4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,ethanol -perrin_supp6359,O=[N+]([O-])c1ccc(-c2cnc(O)nc2)cc1,"InChI=1S/C10H7N3O3/c14-10-11-5-8(6-12-10)7-1-3-9(4-2-7)13(15)16/h1-6H,(H,11,12,14)",pKaH1,1.42,20,"C=2x10-5M, in aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 2-hydroxy-5-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6359,O=[N+]([O-])c1ccc(-c2cnc(O)nc2)cc1,"InChI=1S/C10H7N3O3/c14-10-11-5-8(6-12-10)7-1-3-9(4-2-7)13(15)16/h1-6H,(H,11,12,14)",pKa1,8.17,20,"C=3x10-5M, I=0.01",O5,Approximate,B92,,,"pyrimidine, 2-hydroxy-5-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6360,Oc1ccnc(N2CCCCC2)n1,"InChI=1S/C9H13N3O/c13-8-4-5-10-9(11-8)12-6-2-1-3-7-12/h4-5H,1-3,6-7H2,(H,10,11,13)",pKaH1,3.57,not_stated,,O5,Uncertain,R23,,,"pyrimidine, 4-hydroxy-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6360,Oc1ccnc(N2CCCCC2)n1,"InChI=1S/C9H13N3O/c13-8-4-5-10-9(11-8)12-6-2-1-3-7-12/h4-5H,1-3,6-7H2,(H,10,11,13)",pKa1,9.49,not_stated,,O5,Uncertain,R23,,,"pyrimidine, 4-hydroxy-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6361,Cc1ccc(-c2cnc(O)nc2)cc1,"InChI=1S/C11H10N2O/c1-8-2-4-9(5-3-8)10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14)",pKaH1,1.96,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 2-hydroxy-5-p-tolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6361,Cc1ccc(-c2cnc(O)nc2)cc1,"InChI=1S/C11H10N2O/c1-8-2-4-9(5-3-8)10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14)",pKa1,8.74,20,I=0.01,O5,Approximate,B92,,,"pyrimidine, 2-hydroxy-5-p-tolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6362,Cc1nc(O)nc(C)c1C,"InChI=1S/C7H10N2O/c1-4-5(2)8-7(10)9-6(4)3/h1-3H3,(H,8,9,10)",pKaH1,4.21,20,C=2.5x10M I=0.015,O5,Approximate,B73,,,"pyrimidine, 2-hydroxy-4,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6362,Cc1nc(O)nc(C)c1C,"InChI=1S/C7H10N2O/c1-4-5(2)8-7(10)9-6(4)3/h1-3H3,(H,8,9,10)",pKa1,10.85,20,C=2.5x10M I=0.015,O5,Approximate,B73,,,"pyrimidine, 2-hydroxy-4,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6363,CNc1ncc(I)cn1,"InChI=1S/C5H6IN3/c1-7-5-8-2-4(6)3-9-5/h2-3H,1H3,(H,7,8,9)",pKaH1,2.39,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 5-iodo-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6364,CC(C)COc1ncccn1,"InChI=1S/C8H12N2O/c1-7(2)6-11-8-9-4-3-5-10-8/h3-5,7H,6H2,1-2H3",pKaH1,1.37,20,"Ho scale, aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-isobutoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6365,Cc1cc(C)nc(NCC(C)C)n1,"InChI=1S/C10H17N3/c1-7(2)6-11-10-12-8(3)5-9(4)13-10/h5,7H,6H2,1-4H3,(H,11,12,13)",pKaH1,5.36,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-isobutylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6366,Cc1cc(NCC(C)C)nc(C)n1,"InChI=1S/C10H17N3/c1-7(2)6-11-10-5-8(3)12-9(4)13-10/h5,7H,6H2,1-4H3,(H,11,12,13)",pKaH1,7.49,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 4-isobutylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6367,CC(C)CCNc1ncccn1,"InChI=1S/C9H15N3/c1-8(2)4-7-12-9-10-5-3-6-11-9/h3,5-6,8H,4,7H2,1-2H3,(H,10,11,12)",pKaH1,4.14,20,C=3x10-4M. I=0.01,O5,Uncertain,B73,,,"pyrimidine, 2-isopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6368,Cc1cc(C)nc(NCCC(C)C)n1,"InChI=1S/C11H19N3/c1-8(2)5-6-12-11-13-9(3)7-10(4)14-11/h7-8H,5-6H2,1-4H3,(H,12,13,14)",pKaH1,5.37,20,"C=10-4M, in succinate buffers, I=0.01",O5,Approximate,B73,,,"pyrimidine, 2-isopentylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6369,Cc1cc(NCCC(C)C)nc(C)n1,"InChI=1S/C11H19N3/c1-8(2)5-6-12-11-7-9(3)13-10(4)14-11/h7-8H,5-6H2,1-4H3,(H,12,13,14)",pKaH1,7.73,20,"C=6x10-5M, in phosphate and TRIS buffers, I=0.01",O5,Uncertain,B73,,,"pyrimidine, 4-isopentylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6370,CC(C)Oc1ncccn1,"InChI=1S/C7H10N2O/c1-6(2)10-7-8-4-3-5-9-7/h3-6H,1-2H3",pKaH1,1.58,20,"Ho scale, aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-isopropoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6371,Cc1nccc(OC(C)C)n1,"InChI=1S/C8H12N2O/c1-6(2)11-8-4-5-9-7(3)10-8/h4-6H,1-3H3",pKaH1,4.46,25,,E3bg,Uncertain,M18,,,"pyrimidine, 4-isopropoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6372,CC(C)Nc1ncccn1,"InChI=1S/C7H11N3/c1-6(2)10-7-8-4-3-5-9-7/h3-6H,1-2H3,(H,8,9,10)",pKaH1,4.03,20,C=0.005M,E3bg,Approximate,B88,,,"pyrimidine, 2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6373,Cc1cc(C)nc(NC(C)C)n1,"InChI=1S/C9H15N3/c1-6(2)10-9-11-7(3)5-8(4)12-9/h5-6H,1-4H3,(H,10,11,12)",pKaH1,5.23,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-isopropylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6374,CC(C)Sc1ncccn1,"InChI=1S/C7H10N2S/c1-6(2)10-7-8-4-3-5-9-7/h3-6H,1-2H3",pKaH1,0.81,20,"Ho scale, aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-isopropylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6375,Sc1ncccn1,"InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)",pKaH2,-8.3,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6375,Sc1ncccn1,"InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)",pKaH1,1.4,21,No details,E,Uncertain,S50,,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6375,Sc1ncccn1,"InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)",pKa1,7.04,21,In 4% ethanol solution,O5,Uncertain,S50,,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,ethanol -perrin_supp6376,Sc1ccncn1,"InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)",pKaH2,-6.63,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6376,Sc1ccncn1,"InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)",pKaH1,-0.75,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6376,Sc1ccncn1,"InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)",pKa1,6.87,21,In 4% ethanol solution,O5,Uncertain,S50,,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,ethanol -perrin_supp6377,Cc1cc(S)nc(C)n1,"InChI=1S/C6H8N2S/c1-4-3-6(9)8-5(2)7-4/h3H,1-2H3,(H,7,8,9)",pKaH1,1.8,20,"Ho scale, aq. HCl solutions",O6,Approximate,B91,,,"pyrimidine, 4-mercapto-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6377,Cc1cc(S)nc(C)n1,"InChI=1S/C6H8N2S/c1-4-3-6(9)8-5(2)7-4/h3H,1-2H3,(H,7,8,9)",pKa1,8.18,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 4-mercapto-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6378,COc1cc(S)ncn1,"InChI=1S/C5H6N2OS/c1-8-4-2-5(9)7-3-6-4/h2-3H,1H3,(H,6,7,9)",pKaH1,-1.98,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B98,,,"pyrimidine, 4-mercapto-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6378,COc1cc(S)ncn1,"InChI=1S/C5H6N2OS/c1-8-4-2-5(9)7-3-6-4/h2-3H,1H3,(H,6,7,9)",pKa1,7.51,20,C=0.005M,E3bg,Approximate,B98,,,"pyrimidine, 4-mercapto-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6379,COc1ncnc(S)c1C,"InChI=1S/C6H8N2OS/c1-4-5(9-2)7-3-8-6(4)10/h3H,1-2H3,(H,7,8,10)",pKaH1,-1.59,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B100,,,"pyrimidine, 4-mercapto-6-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6379,COc1ncnc(S)c1C,"InChI=1S/C6H8N2OS/c1-4-5(9-2)7-3-8-6(4)10/h3H,1-2H3,(H,7,8,10)",pKa1,7.9,20,C=0.0025M,E3bg,Approximate,B100,,,"pyrimidine, 4-mercapto-6-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6380,CNc1cc(S)ncn1,"InChI=1S/C5H7N3S/c1-6-4-2-5(9)8-3-7-4/h2-3H,1H3,(H2,6,7,8,9)",pKaH1,-0.27,20,Ho scale,O6,Uncertain,B97,,,"pyrimidine, 4-mercapto-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6380,CNc1cc(S)ncn1,"InChI=1S/C5H7N3S/c1-6-4-2-5(9)8-3-7-4/h2-3H,1H3,(H2,6,7,8,9)",pKa1,9.64,20,C=0.005M,E3bg,Approximate,B97,,,"pyrimidine, 4-mercapto-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6381,COc1ncccn1,"InChI=1S/C5H6N2O/c1-8-5-6-3-2-4-7-5/h2-4H,1H3",pKaH1,1.05,20,"Ho scale, aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp6382,COc1nc(C)cc(C)n1,"InChI=1S/C7H10N2O/c1-5-4-6(2)9-7(8-5)10-3/h4H,1-3H3",pKaH1,2.7,20,I=0.01,O5,Approximate,B85,,,"pyrimidine, 2-methoxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6383,COc1cc(C)nc(C)n1,"InChI=1S/C7H10N2O/c1-5-4-7(10-3)9-6(2)8-5/h4H,1-3H3",pKaH1,4.71,20,I=0.01,O5,Approximate,B85,,,"pyrimidine, 4-methoxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6384,COc1ccc(-c2cnc(OC)nc2)cc1,"InChI=1S/C12H12N2O2/c1-15-11-5-3-9(4-6-11)10-7-13-12(16-2)14-8-10/h3-8H,1-2H3",pKaH1,0.78,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 2-methoxy-5-p-methoxyphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6385,COc1ncc(C)cn1,"InChI=1S/C6H8N2O/c1-5-3-7-6(9-2)8-4-5/h3-4H,1-2H3",pKaH1,1.67,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B91,,,"pyrimidine, 2-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp6386,COc1ccnc(C)n1,"InChI=1S/C6H8N2O/c1-5-7-4-3-6(8-5)9-2/h3-4H,1-2H3",pKaH1,3.98,25,No details,O,Uncertain,M18,,,"pyrimidine, 4-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6387,COc1ncncc1C,"InChI=1S/C6H8N2O/c1-5-3-7-4-8-6(5)9-2/h3-4H,1-2H3",pKaH1,3.57,20,I=0.01,O5,Uncertain,B91,,,"pyrimidine, 4-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6388,CNc1ncc(OC)cn1,"InChI=1S/C6H9N3O/c1-7-6-8-3-5(10-2)4-9-6/h3-4H,1-2H3,(H,7,8,9)",pKaH1,3.44,20,"C=10-4m, I=0.01",O5,Uncertain,B76a,,,"pyrimidine, 5-methoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6389,COc1cc(SC)ncn1,"InChI=1S/C6H8N2OS/c1-9-5-3-6(10-2)8-4-7-5/h3-4H,1-2H3",pKaH1,1.62,20,"Ho scale, aq. HCl solutions",O6,Approximate,B98,,,"pyrimidine, 4-methoxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6390,COc1ccc(-c2ncccn2)cc1[N+](=O)[O-],"InChI=1S/C11H9N3O3/c1-17-10-4-3-8(7-9(10)14(15)16)11-12-5-2-6-13-11/h2-7H,1H3",pKaH1,2.4,20,I=0.01,O5,Approximate,B92,,,"pyrimidine, 4-methoxy-5-nitrophenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6391,COc1ncc(-c2ccccc2)cn1,"InChI=1S/C11H10N2O/c1-14-11-12-7-10(8-13-11)9-5-3-2-4-6-9/h2-8H,1H3",pKaH1,0.79,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 2-methoxy-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6392,COc1ncncc1-c1ccccc1,"InChI=1S/C11H10N2O/c1-14-11-10(7-12-8-13-11)9-5-3-2-4-6-9/h2-8H,1H3",pKaH1,2.94,20,I=0.01,O5,Approximate,B92,,,"pyrimidine, 4-methoxy-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6395,CNc1ncc(-c2ccc(OC)cc2)cn1,"InChI=1S/C12H13N3O/c1-13-12-14-7-10(8-15-12)9-3-5-11(16-2)6-4-9/h3-8H,1-2H3,(H,13,14,15)",pKaH1,3.54,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 5-(4-methoxyphenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6396,COc1ccc(-c2cnc(SC)nc2)cc1,"InChI=1S/C12H12N2OS/c1-15-11-5-3-9(4-6-11)10-7-13-12(16-2)14-8-10/h3-8H,1-2H3",pKaH1,0.52,20,"C=5x10-5M, , in aq. HCl solutions, Ho scale",O6,Uncertain,B78,,,"pyrimidine, 5-p-methoxyphenyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6397,COc1ncc(-c2ccc(C)cc2)cn1,"InChI=1S/C12H12N2O/c1-9-3-5-10(6-4-9)11-7-13-12(15-2)14-8-11/h3-8H,1-2H3",pKaH1,0.77,20,,O6,Approximate,B92,,,"pyrimidine, 2-methoxy-5-p-tolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6398,CNc1cc(SC)ncn1,"InChI=1S/C6H9N3S/c1-7-5-3-6(10-2)9-4-8-5/h3-4H,1-2H3,(H,7,8,9)",pKaH1,4.42,20,C=0.005M,E3bg,Approximate,B97,,,"pyrimidine, 4-methylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6399,CNc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1,"InChI=1S/C11H10N4O2/c1-12-11-13-6-9(7-14-11)8-2-4-10(5-3-8)15(16)17/h2-7H,1H3,(H,12,13,14)",pKaH1,2.81,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-methylamino, 5-(4-nitrophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6400,CNc1ncc(-c2ccccc2)cn1,"InChI=1S/C11H11N3/c1-12-11-13-7-10(8-14-11)9-5-3-2-4-6-9/h2-8H,1H3,(H,12,13,14)",pKaH1,3.42,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-methylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6401,CNc1ncc(-c2ccc(C)cc2)cn1,"InChI=1S/C12H13N3/c1-9-3-5-10(6-4-9)11-7-14-12(13-2)15-8-11/h3-8H,1-2H3,(H,13,14,15)",pKaH1,3.59,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-methylamino-5-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6402,CNc1nc(C)nc(NC)c1[N+](=O)[O-],"InChI=1S/C7H11N5O2/c1-4-10-6(8-2)5(12(13)14)7(9-3)11-4/h1-3H3,(H2,8,9,10,11)",pKaH1,3.38,20,I=0.01,O5,Approximate,B90,,,"pyrimidine, 2-methyl-4,6-bismethylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6403,CNc1nccc(C)n1,"InChI=1S/C6H9N3/c1-5-3-4-8-6(7-2)9-5/h3-4H,1-2H3,(H,7,8,9)",pKaH1,4.55,20,C=0.005M,E3bg,Approximate,B96,,,"pyrimidine, 4-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6404,Cc1ncc([N+](=O)[O-])cn1,"InChI=1S/C5H5N3O2/c1-4-6-2-5(3-7-4)8(9)10/h2-3H,1H3",pKaH1,1.49,20,"Ho scale, aq. HCl solutions",O6,Approximate,B49,,,"pyrimidine, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6405,Cc1nccc(Oc2ccccc2)n1,"InChI=1S/C11H10N2O/c1-9-12-8-7-11(13-9)14-10-5-3-2-4-6-10/h2-8H,1H3",pKaH1,3.17,25,No details,O,Uncertain,M18,,,"pyrimidine, 2-methyl-4-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6406,CS(=O)c1cncnc1,"InChI=1S/C5H6N2OS/c1-9(8)5-2-6-4-7-3-5/h2-4H,1H3",pKaH1,0.42,20,"Ho scale, aq. HCl solutions",O6,Approximate,B82,,,"pyrimidine, 5-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6407,CS(=O)(=O)c1cncnc1,"InChI=1S/C5H6N2O2S/c1-10(8,9)5-2-6-4-7-3-5/h2-4H,1H3",pKaH1,0.97,20,"Ho scale, aq. HCl solutions",O6,Approximate,B82,,,"pyrimidine, 5-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6408,CSc1ncc([N+](=O)[O-])cn1,"InChI=1S/C5H5N3O2S/c1-11-5-6-2-4(3-7-5)8(9)10/h2-3H,1H3",pKaH1,-2.65,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B85,,,"pyrimidine, 2-methylthio-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6409,O=[N+]([O-])c1cncnc1,InChI=1S/C4H3N3O2/c8-7(9)4-1-5-3-6-2-4/h1-3H,pKaH1,0.72,20,"Ho scale, aq. HCl solutions",O6,Approximate,B49,,,"pyrimidine, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,HCl -perrin_supp6410,O=[N+]([O-])c1ccc(CNc2ncccn2)cc1,"InChI=1S/C11H10N4O2/c16-15(17)10-4-2-9(3-5-10)8-14-11-12-6-1-7-13-11/h1-7H,8H2,(H,12,13,14)",pKaH1,3,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 2-p-nitrobenzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6411,O=NCNc1ccncn1,"InChI=1S/C5H6N4O/c10-9-4-8-5-1-2-6-3-7-5/h1-3H,4H2,(H,6,7,8)",pKaH1,1.62,20,C=10-4m,O6,Approximate,K3,,,"pyrimidine, 4-nitrosomethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6412,CCCOc1ncccn1,"InChI=1S/C7H10N2O/c1-2-6-10-7-8-4-3-5-9-7/h3-5H,2,6H2,1H3",pKaH1,1.34,20,"Ho scale, aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-propoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6413,C#CCNc1ncccn1,"InChI=1S/C7H7N3/c1-2-4-8-7-9-5-3-6-10-7/h1,3,5-6H,4H2,(H,8,9,10)",pKaH1,2.85,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-(prop-2-ynylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6414,CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O,"InChI=1S/C20H27N5O11/c1-9(26)32-8-14-15(33-10(2)27)16(34-11(3)28)17(35-12(4)29)19(36-14)22-18-13(25(30)31)7-21-20(23-18)24(5)6/h7,14-17,19H,8H2,1-6H3,(H,21,22,23)/t14-,15+,16+,17-,19-/m1/s1",pKaH1,1.4,20,,O,Uncertain,P26,,,"pyrimidine, 4-(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosylamino)-2-dimethylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6415,CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,"InChI=1S/C20H29N5O9/c1-9(26)30-8-14-15(31-10(2)27)16(32-11(3)28)17(33-12(4)29)19(34-14)23-18-13(21)7-22-20(24-18)25(5)6/h7,14-17,19H,8,21H2,1-6H3,(H,22,23,24)/t14-,15-,16+,17-,19-/m1/s1",pKaH1,6.7,20,,O,Uncertain,P26,,,"pyrimidine, 4-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosylamino)-5-amino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6416,CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,"InChI=1S/C20H27N5O11/c1-9(26)32-8-14-15(33-10(2)27)16(34-11(3)28)17(35-12(4)29)19(36-14)22-18-13(25(30)31)7-21-20(23-18)24(5)6/h7,14-17,19H,8H2,1-6H3,(H,21,22,23)/t14-,15-,16+,17-,19-/m1/s1",pKaH1,1.4,20,,O,Uncertain,P26,,,"pyrimidine, 4-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosylamino)-2-dimethylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6417,Nc1nc(N)c(N)c(N)n1,"InChI=1S/C4H8N6/c5-1-2(6)9-4(8)10-3(1)7/h5H2,(H6,6,7,8,9,10)",pKaH1,6.82,20,C=0.001M,E3bg,Uncertain,K29,,,"pyrimidine, 2,4,5,6-tetraamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6418,OC1(O)CN=CNC1,"InChI=1S/C4H8N2O2/c7-4(8)1-5-3-6-2-4/h3,7-8H,1-2H2,(H,5,6)",pKaH1,10.03,20,,E3bg,Approximate,E22,,,"pyrimidine, 1,4,5,6-tetrahydro-5,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6419,OC1CN=CNC1,"InChI=1S/C4H8N2O/c7-4-1-5-3-6-2-4/h3-4,7H,1-2H2,(H,5,6)",pKaH1,10.9,25,"I=0.005, hydrolyses with t[1/2] ~10 mins",E3dg,Uncertain,S46,,,"pyrimidine, 1,4,5,6-tetrahydro-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6420,CC1=NCC(O)CN1,"InChI=1S/C5H10N2O/c1-4-6-2-5(8)3-7-4/h5,8H,2-3H2,1H3,(H,6,7)",pKaH1,11.4,25,"I=0.005, hydrolyses with t[1/2] ~2 hours",E3dg,Uncertain,S46,,,"pyrimidine, 1,4,5,6-tetrahydro-5-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6421,CC(O)(C1=NCCCN1)c1ccccc1,"InChI=1S/C12H16N2O/c1-12(15,10-6-3-2-4-7-10)11-13-8-5-9-14-11/h2-4,6-7,15H,5,8-9H2,1H3,(H,13,14)",pKaH1,11.49,25,"I=0.1(KCl), C=8x10-5 – 3x10-4M, “mixed” constants",E3bg,Uncertain,J2,,,"pyrimidine, 1,4,5,6-tetrahydro-2-(C-hydroxy-C-methyl)benzyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6421,CC(O)(C1=NCCCN1)c1ccccc1,"InChI=1S/C12H16N2O/c1-12(15,10-6-3-2-4-7-10)11-13-8-5-9-14-11/h2-4,6-7,15H,5,8-9H2,1H3,(H,13,14)",pKa1,12.31,25,"I=0.1(KCl), C=8x10-5 – 3x10-4M, “mixed” constants",E3bg,Uncertain,J2,,,"pyrimidine, 1,4,5,6-tetrahydro-2-(C-hydroxy-C-methyl)benzyl-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp6422,CNC1=NCCC(=O)N1C,"InChI=1S/C6H11N3O/c1-7-6-8-4-3-5(10)9(6)2/h3-4H2,1-2H3,(H,7,8)",pKaH1,9.48,25,C=0.01M,E3bg,Approximate,M7,,,"pyrimidine, 3,4,5,6-tetrahydro-3-methyl-2-methylamino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6423,Nc1cc(N)nc(N)n1,"InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)",pKaH1,6.72,20,pKs corrected by statistical factors,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6423,Nc1cc(N)nc(N)n1,"InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)",pKaH2,1.31,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp6423,Nc1cc(N)nc(N)n1,"InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)",pKaH2,1.72,20,In H2SO4 solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp6423,Nc1cc(N)nc(N)n1,"InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)",pKaH1,7.18,5,Not stated,"O5, O6",Uncertain,O4,,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6423,Nc1cc(N)nc(N)n1,"InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)",pKaH2,1.07,5,Not stated,"O5, O6",Uncertain,O4,,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6425,Nc1nc(N)c(Cc2ccccc2)c(N)n1,"InChI=1S/C11H13N5/c12-9-8(10(13)16-11(14)15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H6,12,13,14,15,16)",pKaH1,6.55,20,Corrected by statistical factor,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6426,Nc1nc(N)c(Br)c(N)n1,"InChI=1S/C4H6BrN5/c5-1-2(6)9-4(8)10-3(1)7/h(H6,6,7,8,9,10)",pKaH1,5.17,20,pKs corrected by statistical factors,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6426,Nc1nc(N)c(Br)c(N)n1,"InChI=1S/C4H6BrN5/c5-1-2(6)9-4(8)10-3(1)7/h(H6,6,7,8,9,10)",pKaH2,-0.3,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6427,Nc1nc(N)c(Cl)c(N)n1,"InChI=1S/C4H6ClN5/c5-1-2(6)9-4(8)10-3(1)7/h(H6,6,7,8,9,10)",pKaH1,5.15,20,pKs corrected by statistical factors,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6427,Nc1nc(N)c(Cl)c(N)n1,"InChI=1S/C4H6ClN5/c5-1-2(6)9-4(8)10-3(1)7/h(H6,6,7,8,9,10)",pKaH2,-0.35,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6428,Nc1nc(N)c(-c2ccc(Cl)cc2)c(N)n1,"InChI=1S/C10H10ClN5/c11-6-3-1-5(2-4-6)7-8(12)15-10(14)16-9(7)13/h1-4H,(H6,12,13,14,15,16)",pKaH1,6.19,20,Corrected by statistical factor,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-(p-chloro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6429,Nc1nc(N)c(N=Nc2ccc(Cl)cc2)c(N)n1,"InChI=1S/C10H10ClN7/c11-5-1-3-6(4-2-5)17-18-7-8(12)15-10(14)16-9(7)13/h1-4H,(H6,12,13,14,15,16)",pKaH1,4.91,20,Corrected by statistical factor,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-(p-chloro)phenylazo-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6430,CCc1c(N)nc(N)nc1N,"InChI=1S/C6H11N5/c1-2-3-4(7)10-6(9)11-5(3)8/h2H2,1H3,(H6,7,8,9,10,11)",pKaH1,6.84,20,pKs corrected by statistical factors,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6430,CCc1c(N)nc(N)nc1N,"InChI=1S/C6H11N5/c1-2-3-4(7)10-6(9)11-5(3)8/h2H2,1H3,(H6,7,8,9,10,11)",pKaH2,1.55,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6431,Nc1nc(N)c(NC=O)c(N)n1,"InChI=1S/C5H8N6O/c6-3-2(9-1-12)4(7)11-5(8)10-3/h1H,(H,9,12)(H6,6,7,8,10,11)",pKaH1,5.73,20,Corrected by statistical factor,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-formamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6432,Nc1nc(N)c(C=O)c(N)n1,"InChI=1S/C5H7N5O/c6-3-2(1-11)4(7)10-5(8)9-3/h1H,(H6,6,7,8,9,10)",pKaH1,5.57,20,,O,Uncertain,K29,,,"pyrimidine, 2,4,6-triamino-5-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6433,Nc1nc(N)c([N+](=O)[O-])c(N)n1,"InChI=1S/C4H6N6O2/c5-2-1(10(11)12)3(6)9-4(7)8-2/h(H6,5,6,7,8,9)",pKaH1,3.22,20,Corrected by statistical factor,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6434,Nc1nc(N)c(N=Nc2ccccc2)c(N)n1,"InChI=1S/C10H11N7/c11-8-7(9(12)15-10(13)14-8)17-16-6-4-2-1-3-5-6/h1-5H,(H6,11,12,13,14,15)",pKaH1,4.97,20,Corrected by statistical factor,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-phenylazo-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp6435,Nc1nc(N)c(Sc2ccccc2)c(N)n1,"InChI=1S/C10H11N5S/c11-8-7(9(12)15-10(13)14-8)16-6-4-2-1-3-5-6/h1-5H,(H6,11,12,13,14,15)",pKaH1,5.66,20,In H2SO4 solutions,O5,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-5-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6435,Nc1nc(N)c(Sc2ccccc2)c(N)n1,"InChI=1S/C10H11N5S/c11-8-7(9(12)15-10(13)14-8)16-6-4-2-1-3-5-6/h1-5H,(H6,11,12,13,14,15)",pKaH2,0.08,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-5-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6435,Nc1nc(N)c(Sc2ccccc2)c(N)n1,"InChI=1S/C10H11N5S/c11-8-7(9(12)15-10(13)14-8)16-6-4-2-1-3-5-6/h1-5H,(H6,11,12,13,14,15)",pKaH2,0.49,20,In H2SO4 solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-5-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6436,Oc1nc(O)c(CCN2CCOCC2)c(O)n1,"InChI=1S/C10H15N3O4/c14-8-7(9(15)12-10(16)11-8)1-2-13-3-5-17-6-4-13/h1-6H2,(H3,11,12,14,15,16)",pKaH1,~1,20,C=0.01M,E3bg,Uncertain,M14,,,"pyrimidine, 2,4,6-trihydroxy-5-(2-morpholinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6436,Oc1nc(O)c(CCN2CCOCC2)c(O)n1,"InChI=1S/C10H15N3O4/c14-8-7(9(15)12-10(16)11-8)1-2-13-3-5-17-6-4-13/h1-6H2,(H3,11,12,14,15,16)",pKa1,8.37,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 2,4,6-trihydroxy-5-(2-morpholinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), -perrin_supp6438,Cc1nc(C)c(C)c(S(=O)(=O)O)n1,"InChI=1S/C7H10N2O3S/c1-4-5(2)8-6(3)9-7(4)13(10,11)12/h1-3H3,(H,10,11,12)",pKaH1,2.33,20,"C=x10-5M, as K+ salt, in HCl and chloroacetate buffers, I=0.01","O5, O6",Approximate,B73,,,"pyrimidine, 2,4,5-trimethyl-6-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6439,CC(=O)Nc1nc(O)c(NC(C)=O)c(NC(C)=O)n1,"InChI=1S/C10H13N5O4/c1-4(16)11-7-8(12-5(2)17)14-10(13-6(3)18)15-9(7)19/h1-3H3,(H,11,16)(H3,12,13,14,15,17,18,19)",pKaH1,-0.12,20,,O6,Uncertain,P35,,,"pyrimidine, 2,4,5-trisacetamido-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6439,CC(=O)Nc1nc(O)c(NC(C)=O)c(NC(C)=O)n1,"InChI=1S/C10H13N5O4/c1-4(16)11-7-8(12-5(2)17)14-10(13-6(3)18)15-9(7)19/h1-3H3,(H,11,16)(H3,12,13,14,15,17,18,19)",pKa1,7.65,20,,O5,Uncertain,P35,,,"pyrimidine, 2,4,5-trisacetamido-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), -perrin_supp6440,CNc1ncnc(NC)c1NC,"InChI=1S/C7H13N5/c1-8-5-6(9-2)11-4-12-7(5)10-3/h4,8H,1-3H3,(H2,9,10,11,12)",pKaH1,5.96,20,,O5,Approximate,B90,,,"pyrimidine, 4,5,6-trismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6441,CN1C(=N)[Se]C(c2ccccc2)C1=O,"InChI=1S/C10H10N2OSe/c1-12-9(13)8(14-10(12)11)7-5-3-2-4-6-7/h2-6,8,11H,1H3",pKaH1,4.22,not_stated,"C=2x10-5M, I=0.25(NaCl), 1% methanol",O5,Uncertain,G13,,,"selenazolidine, 2-imino-3-methyl-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol -perrin_supp6442,CN=C1[Se]C(c2ccccc2)C(=O)N1C,"InChI=1S/C11H12N2OSe/c1-12-11-13(2)10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3",pKaH1,3.68,not_stated,"C=2x10-5M, I=0.25(NaCl), 1% methanol",O5,Uncertain,G13,,,"selenazolidine, 3-methyl-2-methylimino-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol -perrin_supp6443,CN1C(=O)C(c2ccccc2)[Se]C1=Nc1ccccc1,"InChI=1S/C16H14N2OSe/c1-18-15(19)14(12-8-4-2-5-9-12)20-16(18)17-13-10-6-3-7-11-13/h2-11,14H,1H3",pKaH1,0.38,not_stated,"C=2x10-5M, in aq. H2SO4 solutions, Ho scale, 1% ethanol",O6,Uncertain,G13,,,"selenazolidine, 3-methyl-4-oxo-5-phenyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6444,O=C1NC(=Nc2ccccc2)[Se]C1c1ccccc1,"InChI=1S/C15H12N2OSe/c18-14-13(11-7-3-1-4-8-11)19-15(17-14)16-12-9-5-2-6-10-12/h1-10,13H,(H,16,17,18)",pKaH1,0.77,not_stated,"C=2x10-5M, in aq. H2SO4 solutions, Ho scale, 1% ethanol",O6,Uncertain,G13,,,"selenazolidine, 4-oxo-5-phenyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6445,NC1=NC(=O)C(c2ccccc2)[Se]1,"InChI=1S/C9H8N2OSe/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)",pKaH1,1.88,not_stated,"C=2x10-5M, I=0.25(NaCl), 1% methanol",O5,Uncertain,G13,,,"selenazoline, 2-amino-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol -perrin_supp6446,CN(C)C1=NC(=O)C(c2ccccc2)[Se]1,"InChI=1S/C11H12N2OSe/c1-13(2)11-12-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3",pKaH1,1.4,not_stated,"C=2x10-5M, I=0.25(NaCl), 1% methanol",O5,Uncertain,G13,,,"selenazoline, 2-dimethylamino-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol -perrin_supp6447,CNC1=NC(=O)C(c2ccccc2)[Se]1,"InChI=1S/C10H10N2OSe/c1-11-10-12-9(13)8(14-10)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,11,12,13)",pKaH1,1.71,not_stated,"C=2x10-5M, I=0.25(NaCl), 1% methanol",O5,Uncertain,G13,,,"selenazoline, 2-methylamino-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol -perrin_supp6448,O=C1N=C(NCc2ccccc2)[Se]C1c1ccccc1,"InChI=1S/C16H14N2OSe/c19-15-14(13-9-5-2-6-10-13)20-16(18-15)17-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18,19)",pKaH1,0.66,not_stated,"C=2x10-5M, in aq. H2SO4 solutions, Ho scale, 1% ethanol",O6,Uncertain,G13,,,"selenazoline, 4-oxo-5-phenyl-2-phenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6449,O=C(O)C1CSCCO1,"InChI=1S/C5H8O3S/c6-5(7)4-3-9-2-1-8-4/h4H,1-3H2,(H,6,7)",pKaH2,8.49,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,"4-Thiamorpholine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6450,CN(C1=NCCCS1)c1ccccc1,"InChI=1S/C11H14N2S/c1-13(10-6-3-2-4-7-10)11-12-8-5-9-14-11/h2-4,6-7H,5,8-9H2,1H3",pKaH1,9.86,21,I=0.11,O,Uncertain,N4,,,"4H-1,3-Thiazine, 5,6-dihydro-2-(N-methyl)phenylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6451,c1ccc(NC2=NCCCS2)cc1,"InChI=1S/C10H12N2S/c1-2-5-9(6-3-1)12-10-11-7-4-8-13-10/h1-3,5-6H,4,7-8H2,(H,11,12)",pKaH1,8.49,21,I=0.11,O,Uncertain,N4,,,"4H-1,3-Thiazine, 5,6-dihydro-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6452,CN1CCCSC1=Nc1ccccc1,"InChI=1S/C11H14N2S/c1-13-8-5-9-14-11(13)12-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3",pKaH1,7.86,21,I=0.11,O,Uncertain,N4,,,"4H-1,3-Thiazine, 2,3,5,6-tetrahydro-3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6453,c1cscn1,InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H,pKaH1,2.518,25,C=0.005M,E3bg,Reliable,P38,,,Thiazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6453,c1cscn1,InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H,pKaH1,2.497,30,C=0.005M,E3bg,Reliable,P38,,,Thiazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6453,c1cscn1,InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H,pKaH1,2.55,25,C=0.005M,E3bg,Approximate,G25,,,Thiazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6453,c1cscn1,InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H,pKaH1,2.52,25,C=0.005M,E3bg,Approximate,C9,,,Thiazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6454,Nc1nccs1,"InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)",pKaH1,5.322,25,,E3bg,Reliable,P38,,,"thiazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6455,CC(C)(C)c1nccs1,"InChI=1S/C7H11NS/c1-7(2,3)6-8-4-5-9-6/h4-5H,1-3H3",pKaH1,3.15,25,,E3bg,Approximate,P38,,,"thiazole, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6455,CC(C)(C)c1nccs1,"InChI=1S/C7H11NS/c1-7(2,3)6-8-4-5-9-6/h4-5H,1-3H3",pKaH1,3,25,,E3bg,Approximate,G25,,,"thiazole, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6456,CC(C)(C)c1cscn1,"InChI=1S/C7H11NS/c1-7(2,3)6-4-9-5-8-6/h4-5H,1-3H3",pKaH1,3.056,25,,E3bg,Reliable,P38,,,"thiazole, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6456,CC(C)(C)c1cscn1,"InChI=1S/C7H11NS/c1-7(2,3)6-4-9-5-8-6/h4-5H,1-3H3",pKaH1,3.04,25,,E3bg,Approximate,G25,,,"thiazole, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6457,CC1CN=C(C(C)(C)C)S1,"InChI=1S/C8H15NS/c1-6-5-9-7(10-6)8(2,3)4/h6H,5H2,1-4H3",pKaH1,5.092,20,,E3bg,Approximate,P38,,,"thiazole, 2-t-butyl-4,5-dihydro-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6457,CC1CN=C(C(C)(C)C)S1,"InChI=1S/C8H15NS/c1-6-5-9-7(10-6)8(2,3)4/h6H,5H2,1-4H3",pKaH1,5.027,25,,E3bg,Approximate,P38,,,"thiazole, 2-t-butyl-4,5-dihydro-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6457,CC1CN=C(C(C)(C)C)S1,"InChI=1S/C8H15NS/c1-6-5-9-7(10-6)8(2,3)4/h6H,5H2,1-4H3",pKaH1,4.937,30,,E3bg,Approximate,P38,,,"thiazole, 2-t-butyl-4,5-dihydro-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6458,Cc1csc(C(=O)O)n1,"InChI=1S/C5H5NO2S/c1-3-2-9-4(6-3)5(7)8/h2H,1H3,(H,7,8)",pKaH1,1.2,25,C=0.01M,E3bg,Uncertain,H1,,,"thiazole, 2-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6458,Cc1csc(C(=O)O)n1,"InChI=1S/C5H5NO2S/c1-3-2-9-4(6-3)5(7)8/h2H,1H3,(H,7,8)",pKa1,3.18,25,C=0.01M,E3bg,Uncertain,H1,,,"thiazole, 2-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6459,CCC1=NC(CC)CS1,"InChI=1S/C7H13NS/c1-3-6-5-9-7(4-2)8-6/h6H,3-5H2,1-2H3",pKaH1,5.357,25,,E3bg,Reliable,P38,,,"thiazole, 2,4-diethyl-4,5-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6460,CCC1=NCC(C)S1,"InChI=1S/C6H11NS/c1-3-6-7-4-5(2)8-6/h5H,3-4H2,1-2H3",pKaH1,5.312,20,,E3bg,Reliable,P38,,,"thiazole, 4,5-dihydro-2-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6460,CCC1=NCC(C)S1,"InChI=1S/C6H11NS/c1-3-6-7-4-5(2)8-6/h5H,3-4H2,1-2H3",pKaH1,5.231,25,,E3bg,Reliable,P38,,,"thiazole, 4,5-dihydro-2-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6460,CCC1=NCC(C)S1,"InChI=1S/C6H11NS/c1-3-6-7-4-5(2)8-6/h5H,3-4H2,1-2H3",pKaH1,5.163,30,,E3bg,Reliable,P38,,,"thiazole, 4,5-dihydro-2-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6461,CC1=NCC(C)S1,"InChI=1S/C5H9NS/c1-4-3-6-5(2)7-4/h4H,3H2,1-2H3",pKaH1,5.321,20,,E3bg,Reliable,P38,,,"thiazole, 4,5-dihydro-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6461,CC1=NCC(C)S1,"InChI=1S/C5H9NS/c1-4-3-6-5(2)7-4/h4H,3H2,1-2H3",pKaH1,5.256,25,,E3bg,Reliable,P38,,,"thiazole, 4,5-dihydro-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6461,CC1=NCC(C)S1,"InChI=1S/C5H9NS/c1-4-3-6-5(2)7-4/h4H,3H2,1-2H3",pKaH1,5.191,30,,E3bg,Reliable,P38,,,"thiazole, 4,5-dihydro-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6462,CC1CN=C(C(C)C)S1,"InChI=1S/C7H13NS/c1-5(2)7-8-4-6(3)9-7/h5-6H,4H2,1-3H3",pKaH1,5.222,20,,E3bg,Approximate,P38,,,"thiazole, 4,5-dihydro-2-isopropyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6462,CC1CN=C(C(C)C)S1,"InChI=1S/C7H13NS/c1-5(2)7-8-4-6(3)9-7/h5-6H,4H2,1-3H3",pKaH1,5.164,25,,E3bg,Approximate,P38,,,"thiazole, 4,5-dihydro-2-isopropyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6462,CC1CN=C(C(C)C)S1,"InChI=1S/C7H13NS/c1-5(2)7-8-4-6(3)9-7/h5-6H,4H2,1-3H3",pKaH1,5.087,30,,E3bg,Approximate,P38,,,"thiazole, 4,5-dihydro-2-isopropyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6463,Cc1csc(C)n1,"InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3",pKaH1,3.92,25,,E3bg,Approximate,P38,,,"thiazole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6463,Cc1csc(C)n1,"InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3",pKaH1,3.98,25,,E3bg,Approximate,G25,,,"thiazole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6464,Cc1cnc(C)s1,"InChI=1S/C5H7NS/c1-4-3-6-5(2)7-4/h3H,1-2H3",pKaH1,3.91,25,,E3bg,Approximate,G25,,,"thiazole, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6465,Cc1ncsc1C,"InChI=1S/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H3",pKaH1,3.73,25,,E3bg,Approximate,G25,,,"thiazole, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6466,CSc1nc(C)c(C)s1,InChI=1S/C6H9NS2/c1-4-5(2)9-6(7-4)8-3/h1-3H3,pKaH1,3.1,25,C=0.005M,E3bg,Approximate,C9,,,"thiazole, 4,5-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6467,CCOC(=O)c1scnc1C,"InChI=1S/C7H9NO2S/c1-3-10-7(9)6-5(2)8-4-11-6/h4H,3H2,1-2H3",pKaH1,1.69,25,C=0.01M,E3bg,Approximate,H1,,,"thiazole, 5-ethoxycarbonyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6468,CCc1nccs1,"InChI=1S/C5H7NS/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3",pKaH1,3.372,25,,E3bg,Approximate,P38,,,"thiazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6469,CCc1cscn1,"InChI=1S/C5H7NS/c1-2-5-3-7-4-6-5/h3-4H,2H2,1H3",pKaH1,3.204,25,,E3bg,Reliable,P38,,,"thiazole, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6470,CCC1CSC(C(C)C)=N1,"InChI=1S/C8H15NS/c1-4-7-5-10-8(9-7)6(2)3/h6-7H,4-5H2,1-3H3",pKaH1,5.276,25,,E3bg,Reliable,P38,,,"thiazole, 4-ethyl-4,5-dihydro-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6471,CCC1CSC(C)=N1,"InChI=1S/C6H11NS/c1-3-6-4-8-5(2)7-6/h6H,3-4H2,1-2H3",pKaH1,5.301,25,,E3bg,Reliable,P38,,,"thiazole, 4-ethyl-4,5-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6472,CC(C)Cc1nccs1,"InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3",pKaH1,3.377,25,,E3bg,Reliable,P38,,,"thiazole, 2-isobutyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6473,CC(C)c1nccs1,"InChI=1S/C6H9NS/c1-5(2)6-7-3-4-8-6/h3-5H,1-2H3",pKaH1,3.283,25,,E3bg,Reliable,P38,,,"thiazole, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6474,Cc1nccs1,"InChI=1S/C4H5NS/c1-4-5-2-3-6-4/h2-3H,1H3",pKaH1,3.43,25,,E3bg,Approximate,P38,,,"thiazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6474,Cc1nccs1,"InChI=1S/C4H5NS/c1-4-5-2-3-6-4/h2-3H,1H3",pKaH1,3.4,25,,E3bg,Approximate,G25,,,"thiazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6475,Cc1cscn1,"InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3",pKaH1,3.15,25,C=0.005M,E3bg,Reliable,P38,,,"thiazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6475,Cc1cscn1,"InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3",pKaH1,3.16,25,C=0.005M,E3bg,Approximate,G25,,,"thiazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6475,Cc1cscn1,"InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3",pKaH1,3.07,25,C=0.01M,E3bg,Approximate,H44,,,"thiazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6475,Cc1cscn1,"InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3",pKaH1,3.15,25,C=0.005M,E3bg,Approximate,C36,,,"thiazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6476,Cc1cncs1,"InChI=1S/C4H5NS/c1-4-2-5-3-6-4/h2-3H,1H3",pKaH1,3.115,25,C=0.005M,E3bg,Reliable,P38,,,"thiazole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6476,Cc1cncs1,"InChI=1S/C4H5NS/c1-4-2-5-3-6-4/h2-3H,1H3",pKaH1,3.03,25,C=0.005M,E3bg,Approximate,G25,,,"thiazole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6476,Cc1cncs1,"InChI=1S/C4H5NS/c1-4-2-5-3-6-4/h2-3H,1H3",pKaH1,3.1,25,C=0.005M,E3bg,Approximate,C9,,,"thiazole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6477,CSc1nc(C)cs1,"InChI=1S/C5H7NS2/c1-4-3-8-5(6-4)7-2/h3H,1-2H3",pKaH1,2.5,25,C=0.005M,E3bg,Approximate,C9,,,"thiazole, 4-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6478,CSc1ncc(C)s1,"InChI=1S/C5H7NS2/c1-4-3-6-5(7-2)8-4/h3H,1-2H3",pKaH1,2.55,25,C=0.005M,E3bg,Approximate,C9,,,"thiazole, 5-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6479,CSc1nccs1,"InChI=1S/C4H5NS2/c1-6-4-5-2-3-7-4/h2-3H,1H3",pKaH1,1.92,25,C=0.005M,E3bg,Uncertain,C9,,,"thiazole, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6480,CC(C)(C)Cc1nccs1,"InChI=1S/C8H13NS/c1-8(2,3)6-7-9-4-5-10-7/h4-5H,6H2,1-3H3",pKaH1,3.37,25,,E3bg,Approximate,P38,,,"thiazole, 2-neopentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6481,CCCc1nccs1,"InChI=1S/C6H9NS/c1-2-3-6-7-4-5-8-6/h4-5H,2-3H2,1H3",pKaH1,3.353,25,,E3bg,Reliable,P38,,,"thiazole, 2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6482,c1ccc(-c2nccs2)nc1,InChI=1S/C8H6N2S/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-6H,pKaH1,2.17,25,"I=0.01, C=0.003M, concentration constant",E3bg,Approximate,E11,,,"thiazole, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6483,c1ccc(-c2cscn2)nc1,InChI=1S/C8H6N2S/c1-2-4-9-7(3-1)8-5-11-6-10-8/h1-6H,pKaH1,4.105,25,"I=0.01, C=0.003M, concentration constant",E3bg,Approximate,E11,,,"thiazole, 4-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6484,Cc1nc(C)c(C)s1,InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3,pKaH1,4.55,25,,E3bg,Approximate,G25,,,"thiazole, 2,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6485,O=C(O)C1CSCN1,"InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)",pKaH1,1.68,5,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6485,O=C(O)C1CSCN1,"InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)",pKa1,6.41,5,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6485,O=C(O)C1CSCN1,"InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)",pKaH1,1.65,25,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6485,O=C(O)C1CSCN1,"InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)",pKa1,6.08,25,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6486,CC1(C)SCNC1C(=O)O,"InChI=1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)",pKaH1,1.59,5,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6486,CC1(C)SCNC1C(=O)O,"InChI=1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)",pKa1,6.34,5,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6486,CC1(C)SCNC1C(=O)O,"InChI=1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)",pKaH1,1.58,25,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6486,CC1(C)SCNC1C(=O)O,"InChI=1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)",pKa1,5.98,25,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6487,CN1C(=N)SC(c2ccccc2)C1=O,"InChI=1S/C10H10N2OS/c1-12-9(13)8(14-10(12)11)7-5-3-2-4-6-7/h2-6,8,11H,1H3",pKaH1,4.07,21,I=0.25,O,Uncertain,N4,,,"thiazolidine, 2-imino-3-methyl-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6488,COC(=O)C1CSCN1,"InChI=1S/C5H9NO2S/c1-8-5(7)4-2-9-3-6-4/h4,6H,2-3H2,1H3",pKaH1,4.29,5,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6488,COC(=O)C1CSCN1,"InChI=1S/C5H9NO2S/c1-8-5(7)4-2-9-3-6-4/h4,6H,2-3H2,1H3",pKaH1,3.84,25,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6489,CN1CCSC1=Nc1ccccc1,"InChI=1S/C10H12N2S/c1-12-7-8-13-10(12)11-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3",pKaH1,6.84,21,I=0.11,O,Uncertain,N4,,,"thiazolidine, 3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6497,Nc1nc(-c2ccccc2)no1,"InChI=1S/C8H7N3O/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)",pKaH1,-0.25,not_stated,"C=5x10-5M, aq. HCl solutions",O6,Uncertain,N5,,,"1,2,4-Oxadiazole, 5-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6498,Cn1c(-c2ccccc2)noc1=N,"InChI=1S/C9H9N3O/c1-12-8(11-13-9(12)10)7-5-3-2-4-6-7/h2-6,10H,1H3",pKaH1,5.95,not_stated,"C=7x10-5M, I not stated",O5,Uncertain,N5,,,"1,2,4-Oxadiazole, 4,5-dihydro-5-imino-4-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6499,CN=c1onc(-c2ccccc2)n1C,"InChI=1S/C10H11N3O/c1-11-10-13(2)9(12-14-10)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,6.43,not_stated,"C=7x10-5M, I not stated",O5,Uncertain,N5,,,"1,2,4-Oxadiazole, 4,5-dihydro-4-methyl-5-methylimino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6500,CN(C)c1nc(-c2ccccc2)no1,"InChI=1S/C10H11N3O/c1-13(2)10-11-9(12-14-10)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,-0.25,not_stated,"C=3x10-5M, aq. HCl solutions",O6,Uncertain,N5,,,"1,2,4-Oxadiazole, 5-dimethylamino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6501,CNc1nc(-c2ccccc2)no1,"InChI=1S/C9H9N3O/c1-10-9-11-8(12-13-9)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11,12)",pKaH1,-0.21,not_stated,"C=5x10-5m, aq. HCl solutions",O6,Uncertain,N5,,,"1,2,4-Oxadiazole, 5-methylamino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6502,Cn1ncoc1=Nc1ccccc1,"InChI=1S/C9H9N3O/c1-12-9(13-7-10-12)11-8-5-3-2-4-6-8/h2-7H,1H3",pKaH1,4.12,20,C=10-4M. 1% methanol,O,Uncertain,G12,,,"1,3,4-Oxadiazole, 2,3-dihydro-3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol -perrin_supp6503,Cn1nc(-c2ccccc2)oc1=Nc1ccccc1,"InChI=1S/C15H13N3O/c1-18-15(16-13-10-6-3-7-11-13)19-14(17-18)12-8-4-2-5-9-12/h2-11H,1H3",pKaH1,4.08,20,C=5x10-5M,O,Uncertain,N6,,,"1,3,4-Oxadiazole, 2,3-dihydro-3-methyl-5-phenyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6504,c1ccc(Nc2nnco2)cc1,"InChI=1S/C8H7N3O/c1-2-4-7(5-3-1)10-8-11-9-6-12-8/h1-6H,(H,10,11)",pKaH1,0.63,20,"C=10-4M, 1% methanol",O,Uncertain,G12,,,"1,3,4-Oxadiazole, 2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol -perrin_supp6505,c1ccc(CNc2nnco2)cc1,"InChI=1S/C9H9N3O/c1-2-4-8(5-3-1)6-10-9-12-11-7-13-9/h1-5,7H,6H2,(H,10,12)",pKaH1,1.26,20,"C=10-4M, 1% methanol",O,Uncertain,G12,,,"1,3,4-Oxadiazole, 2-phenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol -perrin_supp6506,c1ccc(Nc2nnc(-c3ccccc3)o2)cc1,"InChI=1S/C14H11N3O/c1-3-7-11(8-4-1)13-16-17-14(18-13)15-12-9-5-2-6-10-12/h1-10H,(H,15,17)",pKaH1,1,20,"C=10-5M, 1% methanol",O,Uncertain,N6,,,"1,3,4-Oxadiazole, 5-phenyl-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol -perrin_supp6506,c1ccc(Nc2nnc(-c3ccccc3)o2)cc1,"InChI=1S/C14H11N3O/c1-3-7-11(8-4-1)13-16-17-14(18-13)15-12-9-5-2-6-10-12/h1-10H,(H,15,17)",pKa1,11.9,20,"C=10-5M, 1% methanol",O,Uncertain,N6,,,"1,3,4-Oxadiazole, 5-phenyl-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,1% methanol -perrin_supp6507,c1ccc(CNc2nnc(-c3ccccc3)o2)cc1,"InChI=1S/C15H13N3O/c1-3-7-12(8-4-1)11-16-15-18-17-14(19-15)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)",pKaH1,1.33,20,C=10-5M,O,Uncertain,N6,,,"1,3,4-Oxadiazole, 5-phenyl-2-phenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6508,CCN(CC)c1nnc(-c2ccccc2)s1,"InChI=1S/C12H15N3S/c1-3-15(4-2)12-14-13-11(16-12)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3",pKaH1,3.1,,"C=5x10-5M, in acetate buffers",O5,Uncertain,T10,,,"1,3,4-Thiadiazole, 2-diethylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6509,Cn1nc(S)sc1=O,"InChI=1S/C3H4N2OS2/c1-5-3(6)8-2(7)4-5/h1H3,(H,4,7)",pKaH1,-5.3,,"Ho scale, aq.H2SO4 solutions; other pK values at -1.40",O6,Uncertain,S52,,,"1,3,4-Thiadiazole, 4,5-dihydro-2-mercapto-4-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aq.H2SO4 -perrin_supp6510,O=c1sc(S)nn1-c1ccccc1,"InChI=1S/C8H6N2OS2/c11-8-10(9-7(12)13-8)6-4-2-1-3-5-6/h1-5H,(H,9,12)",pKaH1,-6.5,,Ho scale; aq. H2SO4 solutions; other pK value at -1.59,O6,Uncertain,S52,,,"1,3,4-Thiadiazole, 4,5-dihydro-2-mercapto-5-oxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6511,Cn1ncsc1=Nc1ccccc1,"InChI=1S/C9H9N3S/c1-12-9(13-7-10-12)11-8-5-3-2-4-6-8/h2-7H,1H3",pKaH1,4.56,22,"C=10-4M, 1% methanol, I=0.25(NaCl)",O,Uncertain,M11,,,"1,3,4-Thiadiazole, 2,3-dihydro-3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol -perrin_supp6512,Cn1nc(-c2ccccc2)sc1=Nc1ccccc1,"InChI=1S/C15H13N3S/c1-18-15(16-13-10-6-3-7-11-13)19-14(17-18)12-8-4-2-5-9-12/h2-11H,1H3",pKaH1,4.14,20,C=10-5,O,Uncertain,M10,,,"1,3,4-Thiadiazole, 2,3-dihydro-3-methyl-5-phenyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6513,Sc1nnc(S)s1,"InChI=1S/C2H2N2S3/c5-1-3-4-2(6)7-1/h(H,3,5)(H,4,6)",pKaH1,-5.4,,"Ho scale, aq. H2SO4 solutions; other pK values at -1.36, 7.53",O6,Uncertain,S52,,,"1,3,4-Thiadiazole, 2,5-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6514,c1ccc(Nc2nncs2)cc1,"InChI=1S/C8H7N3S/c1-2-4-7(5-3-1)10-8-11-9-6-12-8/h1-6H,(H,10,11)",pKaH1,1.76,22,"C=5x10-5M, 1% methanol, I=0.25(NaCl)",O,Uncertain,M11,,,"1,3,4-Thiadiazole, 2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol -perrin_supp6515,c1ccc(CNc2nncs2)cc1,"InChI=1S/C9H9N3S/c1-2-4-8(5-3-1)6-10-9-12-11-7-13-9/h1-5,7H,6H2,(H,10,12)",pKaH1,2.24,22,"C=10-4M, 1% methanol, I=0.25(NaCl)",O,Uncertain,M11,,,"1,3,4-Thiadiazole, 2-phenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol -perrin_supp6516,c1ccc(Nc2nnc(-c3ccccc3)s2)cc1,"InChI=1S/C14H11N3S/c1-3-7-11(8-4-1)13-16-17-14(18-13)15-12-9-5-2-6-10-12/h1-10H,(H,15,17)",pKaH1,1.79,20,"C=10-5M, 1% methanol",O,Uncertain,M10,,,"1,3,4-Thiadiazole, 5-phenyl-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol -perrin_supp6516,c1ccc(Nc2nnc(-c3ccccc3)s2)cc1,"InChI=1S/C14H11N3S/c1-3-7-11(8-4-1)13-16-17-14(18-13)15-12-9-5-2-6-10-12/h1-10H,(H,15,17)",pKa1,12.76,20,"C=10-5M, 1% methanol",O,Uncertain,M10,,,"1,3,4-Thiadiazole, 5-phenyl-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,1% methanol -perrin_supp6517,c1ccc(CNc2nnc(-c3ccccc3)s2)cc1,"InChI=1S/C15H13N3S/c1-3-7-12(8-4-1)11-16-15-18-17-14(19-15)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)",pKaH1,2.1,20,C=2x10-5M,O,Uncertain,M10,,,"1,3,4-Thiadiazole, 2-phenyl-5-phenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6518,Nc1nccnn1,"InChI=1S/C3H4N4/c4-3-5-1-2-6-7-3/h1-2H,(H2,4,5,7)",pKaH1,4.1,not_stated,,O5,Uncertain,H39,,,"1,2,4-Triazine, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6519,Cc1nnc(N)nc1C,"InChI=1S/C5H8N4/c1-3-4(2)8-9-5(6)7-3/h1-2H3,(H2,6,7,9)",pKaH1,3.7,not_stated,,O5,Uncertain,H39,,,"1,2,4-Triazine, 3-amino-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6520,NNc1nc(=O)c(Cc2ccccc2)n[nH]1,"InChI=1S/C10H11N5O/c11-13-10-12-9(16)8(14-15-10)6-7-4-2-1-3-5-7/h1-5H,6,11H2,(H2,12,13,15,16)",pKaH1,2.82,25,C=10-2M,E3bg,Uncertain,K5,,,"1,2,4-Triazine, 6-benzyl-3-hydrazino-2,5-dihydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6520,NNc1nc(=O)c(Cc2ccccc2)n[nH]1,"InChI=1S/C10H11N5O/c11-13-10-12-9(16)8(14-15-10)6-7-4-2-1-3-5-7/h1-5H,6,11H2,(H2,12,13,15,16)",pKa1,8.8,25,C=10-2M,E3bg,Uncertain,K5,,,"1,2,4-Triazine, 6-benzyl-3-hydrazino-2,5-dihydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6521,Nc1nnc(Cc2ccc(Cl)cc2)c(N)n1,"InChI=1S/C10H10ClN5/c11-7-3-1-6(2-4-7)5-8-9(12)14-10(13)16-15-8/h1-4H,5H2,(H4,12,13,14,16)",pKaH1,6.47,20,,O5,Approximate,R25,,,"1,2,4-Triazine, 3,5-diamino-6-(p-chlorobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6522,Nc1nnc(-c2ccc(Cl)cc2)c(N)n1,"InChI=1S/C9H8ClN5/c10-6-3-1-5(2-4-6)7-8(11)13-9(12)15-14-7/h1-4H,(H4,11,12,13,15)",pKaH1,6.07,20,,O5,Approximate,R25,,,"1,2,4-Triazine, 3,5-diamino-6-(p-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6523,Cc1n[nH]c(NN)nc1=O,"InChI=1S/C4H7N5O/c1-2-3(10)6-4(7-5)9-8-2/h5H2,1H3,(H2,6,7,9,10)",pKaH1,2.81,25,C=10-2M,E3bg,Uncertain,K5,,,"1,2,4-Triazine, 3-hydrazino-2,5-dihydro-6-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6523,Cc1n[nH]c(NN)nc1=O,"InChI=1S/C4H7N5O/c1-2-3(10)6-4(7-5)9-8-2/h5H2,1H3,(H2,6,7,9,10)",pKa1,8.94,25,C=10-2M,E3bg,Approximate,K5,,,"1,2,4-Triazine, 3-hydrazino-2,5-dihydro-6-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25 (assumed), -perrin_supp6524,NNc1nc(=O)cn[nH]1,"InChI=1S/C3H5N5O/c4-7-3-6-2(9)1-5-8-3/h1H,4H2,(H2,6,7,8,9)",pKaH1,2.73,25,C=1.5x10-2M,E3bg,Uncertain,K5,,,"1,2,4-Triazine, 3-hydrazino-2,5-dihydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6524,NNc1nc(=O)cn[nH]1,"InChI=1S/C3H5N5O/c4-7-3-6-2(9)1-5-8-3/h1H,4H2,(H2,6,7,8,9)",pKa1,8.4,25,C=1.5x10-2M,E3bg,Approximate,K5,,,"1,2,4-Triazine, 3-hydrazino-2,5-dihydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6525,Nc1ncncn1,"InChI=1S/C3H4N4/c4-3-6-1-5-2-7-3/h1-2H,(H2,4,5,6,7)",pKaH1,2.9,not_stated,In aq. HCl solutions,O6,Uncertain,H39,,,"1,3,5-Triazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6526,Nc1nc(O)nc(O)n1,"InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)",pKaH1,1.8,not_stated,,"O5, O6",Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6526,Nc1nc(O)nc(O)n1,"InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)",pKa1,6.9,not_stated,,"O5, O6",Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6526,Nc1nc(O)nc(O)n1,"InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)",pKa2,13.5,not_stated,,"O5, O6",Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6527,Nc1nc(S)nc(S)n1,"InChI=1S/C3H4N4S2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)",pKaH1,3.6,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6527,Nc1nc(S)nc(S)n1,"InChI=1S/C3H4N4S2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)",pKa1,8.2,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6528,Cc1nc(N)nc(O)n1,"InChI=1S/C4H6N4O/c1-2-6-3(5)8-4(9)7-2/h1H3,(H3,5,6,7,8,9)",pKaH1,3.1,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6528,Cc1nc(N)nc(O)n1,"InChI=1S/C4H6N4O/c1-2-6-3(5)8-4(9)7-2/h1H3,(H3,5,6,7,8,9)",pKa1,9.2,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6529,Nc1nc(O)nc(-c2ccccc2)n1,"InChI=1S/C9H8N4O/c10-8-11-7(12-9(14)13-8)6-4-2-1-3-5-6/h1-5H,(H3,10,11,12,13,14)",pKaH1,3,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4-hydroxy-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6529,Nc1nc(O)nc(-c2ccccc2)n1,"InChI=1S/C9H8N4O/c10-8-11-7(12-9(14)13-8)6-4-2-1-3-5-6/h1-5H,(H3,10,11,12,13,14)",pKa1,8.1,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4-hydroxy-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6530,CCN(CC)c1nc(OC)nc(N(CC)CC)n1,"InChI=1S/C12H23N5O/c1-6-16(7-2)10-13-11(17(8-3)9-4)15-12(14-10)18-5/h6-9H2,1-5H3",pKaH1,4.76,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2,4-bis(diethylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6531,CCNc1nc(NCC)nc(OC)n1,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)",pKaH1,4.15,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2,4-bis(ethylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6532,COc1nc(NC(C)C)nc(NC(C)C)n1,"InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)",pKaH1,4.28,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2,4-bis(isopropylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6533,CSc1nc(NC(C)C)nc(NC(C)C)n1,"InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)",pKaH1,4.05,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2,4-bis(isopropylamino)-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6534,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,"InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)",pKaH1,1.85,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-chloro-4,6-bis(isopropylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6535,CCN(CC)c1nc(Cl)nc(NC(C)C)n1,"InChI=1S/C10H18ClN5/c1-5-16(6-2)10-14-8(11)13-9(15-10)12-7(3)4/h7H,5-6H2,1-4H3,(H,12,13,14,15)",pKaH1,1.85,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-chloro-4-diethylamino-6-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6536,Nc1ncnc(N)n1,"InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)",pKaH1,3.91,20,"Authors suggest that the value of 5.88 reported by J.R. Dudley, J. Am. Chem. Soc., 73, 3007 (1951) is typographical error",O5,Approximate,R25,,,"1,3,5-Triazine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6537,Nc1nc(N)nc(CC(=O)O)n1,"InChI=1S/C5H7N5O2/c6-4-8-2(1-3(11)12)9-5(7)10-4/h1H2,(H,11,12)(H4,6,7,8,9,10)",pKaH1,4.4,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6538,Nc1nc(N)nc(Cc2ccc(Cl)cc2)n1,"InChI=1S/C10H10ClN5/c11-7-3-1-6(2-4-7)5-8-14-9(12)16-10(13)15-8/h1-4H,5H2,(H4,12,13,14,15,16)",pKaH1,3.97,20,,O5,Approximate,R25,,,"1,3,5-Triazine, 2,4-diamino-6-(p-chlorobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6539,N#CNc1nc(N)nc(N)n1,"InChI=1S/C4H5N7/c5-1-8-4-10-2(6)9-3(7)11-4/h(H5,6,7,8,9,10,11)",pKaH1,6.7,not_stated,,"O5, O6",Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-cyanoamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6539,N#CNc1nc(N)nc(N)n1,"InChI=1S/C4H5N7/c5-1-8-4-10-2(6)9-3(7)11-4/h(H5,6,7,8,9,10,11)",pKaH2,1.1,not_stated,,"O5, O6",Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-cyanoamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6540,Nc1nc(N)nc(Nc2nc(N)nc(N)n2)n1,"InChI=1S/C6H9N11/c7-1-11-2(8)14-5(13-1)17-6-15-3(9)12-4(10)16-6/h(H9,7,8,9,10,11,12,13,14,15,16,17)",pKaH1,1.9,not_stated,In aq. HCl solutions,O6,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-[6'-(2',4'-diamino-1,3',5'-triazinyl]amino-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp6541,Nc1nc(N)nc(CO)n1,"InChI=1S/C4H7N5O/c5-3-7-2(1-10)8-4(6)9-3/h10H,1H2,(H4,5,6,7,8,9)",pKaH1,4.1,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6542,Nc1nc(N)nc(O)n1,"InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)",pKaH2,~-2,not_stated,,"O5, O6",Very uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6542,Nc1nc(N)nc(O)n1,"InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)",pKaH1,4.5,not_stated,,"O5, O6",Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6542,Nc1nc(N)nc(O)n1,"InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)",pKa1,9.4,not_stated,,"O5, O6",Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6543,Nc1nc(N)nc(S)n1,"InChI=1S/C3H5N5S/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)",pKaH1,3.6,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6543,Nc1nc(N)nc(S)n1,"InChI=1S/C3H5N5S/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)",pKa1,8.2,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6544,Cc1nc(N)nc(N)n1,"InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)",pKaH1,4.6,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6545,CNc1nc(N)nc(N)n1,"InChI=1S/C4H8N6/c1-7-4-9-2(5)8-3(6)10-4/h1H3,(H5,5,6,7,8,9,10)",pKaH1,5.1,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6546,Nc1nc(N)nc(Oc2ccccc2)n1,"InChI=1S/C9H9N5O/c10-7-12-8(11)14-9(13-7)15-6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)",pKaH1,2.8,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6547,CCCOc1nc(N)nc(N)n1,"InChI=1S/C6H11N5O/c1-2-3-12-6-10-4(7)9-5(8)11-6/h2-3H2,1H3,(H4,7,8,9,10,11)",pKaH1,3.7,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-propoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6548,N#CSc1nc(N)nc(N)n1,"InChI=1S/C4H4N6S/c5-1-11-4-9-2(6)8-3(7)10-4/h(H4,6,7,8,9,10)",pKaH1,3.1,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-thiocyanato-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6548,N#CSc1nc(N)nc(N)n1,"InChI=1S/C4H4N6S/c5-1-11-4-9-2(6)8-3(7)10-4/h(H4,6,7,8,9,10)",pKa1,8.5,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-thiocyanato-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6549,CCNc1nc(OC)nc(N(CC)CC)n1,"InChI=1S/C10H19N5O/c1-5-11-8-12-9(15(6-2)7-3)14-10(13-8)16-4/h5-7H2,1-4H3,(H,11,12,13,14)",pKaH1,4.51,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-diethylamino-4-ethylamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6550,CCN(CC)c1nc(O)nc(NC(C)C)n1,"InChI=1S/C10H19N5O/c1-5-15(6-2)9-12-8(11-7(3)4)13-10(16)14-9/h7H,5-6H2,1-4H3,(H2,11,12,13,14,16)",pKaH1,5.32,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-diethylamino-4-hydroxy-6-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6550,CCN(CC)c1nc(O)nc(NC(C)C)n1,"InChI=1S/C10H19N5O/c1-5-15(6-2)9-12-8(11-7(3)4)13-10(16)14-9/h7H,5-6H2,1-4H3,(H2,11,12,13,14,16)",pKa1,~11,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-diethylamino-4-hydroxy-6-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6551,CCN(CC)c1nc(NC(C)C)nc(OC)n1,"InChI=1S/C11H21N5O/c1-6-16(7-2)10-13-9(12-8(3)4)14-11(15-10)17-5/h8H,6-7H2,1-5H3,(H,12,13,14,15)",pKaH1,4.54,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-diethylamino-4-isopropylamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6552,CCN(CC)c1nc(NC(C)C)nc(SC)n1,"InChI=1S/C11H21N5S/c1-6-16(7-2)10-13-9(12-8(3)4)14-11(15-10)17-5/h8H,6-7H2,1-5H3,(H,12,13,14,15)",pKaH1,4.43,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-diethylamino-4-isopropylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6553,CCNc1nc(NC(C)C)nc(OC)n1,"InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)",pKaH1,4.2,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-ethylamino-4-isopropylamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6554,CC(C)Nc1nc(O)nc(NC(C)C)n1,"InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)",pKaH1,5.2,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-hydroxy-4,6-bis(isopropylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6554,CC(C)Nc1nc(O)nc(NC(C)C)n1,"InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)",pKa1,~11,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-hydroxy-4,6-bis(isopropylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6555,CNc1nc(NC(C)C)nc(OC)n1,"InChI=1S/C8H15N5O/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)",pKaH1,4.15,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-isopropylamino-4-methoxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6556,c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1,InChI=1S/C18H12N6/c1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15/h1-12H,pKaH1,3.1,25,"C=0.003M, I=0.1(KCl), “mixed” constant",E3bg,Approximate,B106,,,"1,3,5-Triazine, 2,4,6-tri(2'-pyridyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6557,CC(=O)NCc1nnn(Cc2ccccc2)c1N,"InChI=1S/C12H15N5O/c1-9(18)14-7-11-12(13)17(16-15-11)8-10-5-3-2-4-6-10/h2-6H,7-8,13H2,1H3,(H,14,18)",pKaH1,1,20,"C=4x10-5M, in aq. HCl solutions",O6,Approximate,A11,,,"1,2,3-Triazole, 5-acetamidomethyl-4-amino-3-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6558,NCc1nnn(Cc2ccccc2)c1N,"InChI=1S/C10H13N5/c11-6-9-10(12)15(14-13-9)7-8-4-2-1-3-5-8/h1-5H,6-7,11-12H2",pKaH1,8.85,20,C=0.005M,E3bg,Approximate,A11,,,"1,2,3-Triazole, 4-amino-5-aminomethyl-3-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6558,NCc1nnn(Cc2ccccc2)c1N,"InChI=1S/C10H13N5/c11-6-9-10(12)15(14-13-9)7-8-4-2-1-3-5-8/h1-5H,6-7,11-12H2",pKaH2,-0.45,20,"C=4x10-5M, in aq. HCl solutions",O6,Uncertain,A11,,,"1,2,3-Triazole, 4-amino-5-aminomethyl-3-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6559,Cn1nnc(N)c1CN,"InChI=1S/C4H9N5/c1-9-3(2-5)4(6)7-8-9/h2,5-6H2,1H3",pKaH1,7.65,20,C=0.01M,E3bg,Approximate,A11,,,"1,2,3-Triazole, 4-amino-5-aminomethyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6559,Cn1nnc(N)c1CN,"InChI=1S/C4H9N5/c1-9-3(2-5)4(6)7-8-9/h2,5-6H2,1H3",pKaH2,1,20,"C=10-4M, in aq. HCl solutions",O6,Approximate,A11,,,"1,2,3-Triazole, 4-amino-5-aminomethyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6560,Nc1cnnn1Cc1ccccc1,"InChI=1S/C9H10N4/c10-9-6-11-12-13(9)7-8-4-2-1-3-5-8/h1-6H,7,10H2",pKaH1,1.78,20,"C=6x10-5M, in aq. HCl solutions",O6,Approximate,A11,,,"1,2,3-Triazole, 4-amino-3-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6561,NC(=O)c1[nH]nnc1N,"InChI=1S/C3H5N5O/c4-2-1(3(5)9)6-8-7-2/h(H2,5,9)(H3,4,6,7,8)",pKaH1,-0.23,20,C=0.002M,O6,Uncertain,A23,,,"1,2,3-Triazole, 4-amino-5-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6561,NC(=O)c1[nH]nnc1N,"InChI=1S/C3H5N5O/c4-2-1(3(5)9)6-8-7-2/h(H2,5,9)(H3,4,6,7,8)",pKa1,7.81,20,C=0.002M,E3bg,Approximate,A23,,,"1,2,3-Triazole, 4-amino-5-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6562,Cn1nnc(N)c1C(N)=O,"InChI=1S/C4H7N5O/c1-9-2(4(6)10)3(5)7-8-9/h5H2,1H3,(H2,6,10)",pKaH1,0.69,20,,O6,Approximate,A23,,,"1,2,3-Triazole, 4-amino-5-carbamoyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6563,Cn1nc(N)c(C(N)=O)n1,"InChI=1S/C4H7N5O/c1-9-7-2(4(6)10)3(5)8-9/h1H3,(H2,5,8)(H2,6,10)",pKaH1,0.1,20,,O6,Approximate,A7,,,"1,2,3-Triazole, 4-amino-5-carbamoyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6564,Cn1nc(N)c(C(=O)O)n1,"InChI=1S/C4H6N4O2/c1-8-6-2(4(9)10)3(5)7-8/h1H3,(H2,5,7)(H,9,10)",pKaH1,-0.28,20,,O6,Uncertain,A7,,,"1,2,3-Triazole, 4-amino-5-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6564,Cn1nc(N)c(C(=O)O)n1,"InChI=1S/C4H6N4O2/c1-8-6-2(4(9)10)3(5)7-8/h1H3,(H2,5,7)(H,9,10)",pKa1,3.81,20,,O5,Approximate,A7,,,"1,2,3-Triazole, 4-amino-5-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6565,Cn1nc(N)c(C#N)n1,"InChI=1S/C4H5N5/c1-9-7-3(2-5)4(6)8-9/h1H3,(H2,6,8)",pKaH1,-1.35,20,"C=7x10-5M, in aq. HCl solutions",O6,Uncertain,A11,,,"1,2,3-Triazole, 4-amino-5-cyano-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6566,CSC(=N)c1nnn(C)c1N,"InChI=1S/C5H9N5S/c1-10-4(6)3(8-9-10)5(7)11-2/h7H,6H2,1-2H3",pKaH1,5.47,20,C=0.005M,E3bg,Approximate,A9,,,"1,2,3-Triazole, 4-amino-5-C-imino-C-(methylthio)methyl-3-methyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp6567,Cn1nncc1N,"InChI=1S/C3H6N4/c1-7-3(4)2-5-6-7/h2H,4H2,1H3",pKaH1,2.27,20,"C=10-4M, in HCl and chloroacetic acid buffers",O5,Approximate,A9,,,"1,2,3-Triazole, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6568,Cn1cc(Br)nn1,"InChI=1S/C3H4BrN3/c1-7-2-3(4)5-6-7/h2H,1H3",pKaH1,-1.67,20,"C=10-4M, aq. H2SO4 solutions, Ho scale",O6,Uncertain,B18,,,"1,2,3-Triazole, 4-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6569,Cn1nncc1Br,"InChI=1S/C3H4BrN3/c1-7-3(4)2-5-6-7/h2H,1H3",pKaH1,-0.47,20,"C=10-4M, Ho scale",O6,Uncertain,B18,,,"1,2,3-Triazole, 5-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6570,CN(C)C=Nc1nnn(C)c1C#N,"InChI=1S/C7H10N6/c1-12(2)5-9-7-6(4-8)13(3)11-10-7/h5H,1-3H3",pKaH1,3.51,20,C=0.01M,E3bg,Approximate,A11,,,"1,2,3-Triazole, 5-cyano-4-dimethylaminomethyleneamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6571,CN(C)C=Nc1nn(C)nc1C#N,"InChI=1S/C7H10N6/c1-12(2)5-9-7-6(4-8)10-13(3)11-7/h5H,1-3H3",pKaH1,3.68,20,C=0.01M,E3bg,Approximate,A11,,,"1,2,3-Triazole, 5-cyano-4-dimethylaminomethyleneamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6572,CN(C)C=Nc1c(C#N)nnn1C,"InChI=1S/C7H10N6/c1-12(2)5-9-7-6(4-8)10-11-13(7)3/h5H,1-3H3",pKaH1,0.59,20,"C=4x10-5M, in aq. HCl solutions",O6,Approximate,A11,,,"1,2,3-Triazole, 5-cyano-4-dimethylaminomethyleneamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6573,CCOC(=O)C(C#N)=Cc1cc(NC=N)nnn1,"InChI=1S/C10H10N6O2/c1-2-18-10(17)7(5-11)3-8-4-9(13-6-12)15-16-14-8/h3-4,6H,2H2,1H3,(H2,12,13,14,15)",pKaH1,2.28,20,"C=3x10-5M, in aq. HCl solutions, Ho scale",O6,Approximate,P15,,,"1,2,3-Triazole, 4-(2-cyano-2-ethoxycarbonyl)ethenyl-5-formamidino-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp6574,O=Cc1c[nH]nn1,"InChI=1S/C3H3N3O/c7-2-3-1-4-6-5-3/h1-2H,(H,4,5,6)",pKaH1,-0.1,20,"C=10-4M, Ho scale",O6,Uncertain,B18,,,"1,2,3-Triazole, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6574,O=Cc1c[nH]nn1,"InChI=1S/C3H3N3O/c7-2-3-1-4-6-5-3/h1-2H,(H,4,5,6)",pKa1,6.63,20,"C=10-4M, I=0.01",O5,Approximate,B18,,,"1,2,3-Triazole, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6575,Cn1cc(C=O)nn1,"InChI=1S/C4H5N3O/c1-7-2-4(3-8)5-6-7/h2-3H,1H3",pKaH1,-0.59,20,"C=10-4M, Ho scale",O6,Uncertain,B18,,,"1,2,3-Triazole, 4-formyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6576,CNC(=N)Nc1nn(C)nc1C(=O)NC,"InChI=1S/C7H13N7O/c1-9-6(15)4-5(11-7(8)10-2)13-14(3)12-4/h1-3H3,(H,9,15)(H3,8,10,11,13)",pKaH1,7.97,20,"C=3x10-5M, I=0.01",O5,Approximate,T3,,,"1,2,3-Triazole, 2-methyl-4-methylcarbamoyl-5-(3-methylguanidino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6577,c1nc[nH]n1,"InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)",pKaH1,2.27,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6577,c1nc[nH]n1,"InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)",pKa1,10.26,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp6577,c1nc[nH]n1,"InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)",pKaH1,2.45,not_stated,C=0.01M,"E, g",Uncertain,H22,,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6577,c1nc[nH]n1,"InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)",pKa1,10.04,not_stated,C=0.01M,"E, g",Uncertain,H22,,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp6577,c1nc[nH]n1,"InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)",pKb1,11.02,,C=0.01M,,,B2,,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,B,, -perrin_supp6578,Nc1nc[nH]n1,"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",pKaH1,4.04,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp6578,Nc1nc[nH]n1,"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",pKa1,11.08,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-amino-",['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp6578,Nc1nc[nH]n1,"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",pKaH1,4.17,,C=0.01M,,,G2,,,"1,2,4-Triazole, 3-amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp6578,Nc1nc[nH]n1,"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",pKa1,11.25,,C=0.01M,,,G2,,,"1,2,4-Triazole, 3-amino-",['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp6578,Nc1nc[nH]n1,"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",pKb1,9.5,,C=0.01M,,,B2,,,"1,2,4-Triazole, 3-amino-",['manual_inconsistent'],1,,perrin_supp,,B,, -perrin_supp6579,Nn1cnnc1,"InChI=1S/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2",pKb,10.77,,,,,B2,,,"1,2,4-Triazole, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp6580,Nc1nc(-c2n[nH]c(N)n2)n[nH]1,"InChI=1S/C4H6N8/c5-3-7-1(9-11-3)2-8-4(6)12-10-2/h(H3,5,7,9,11)(H3,6,8,10,12)",pKb,10.06,,,,,B2,,,"1,2,4-Triazole, 5-amino-3-[3'-(5-amino-1,2,4-triazolyl)]-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, -perrin_supp6581,Nc1nc(CCc2n[nH]c(N)n2)n[nH]1,"InChI=1S/C6H10N8/c7-5-9-3(11-13-5)1-2-4-10-6(8)14-12-4/h1-2H2,(H3,7,9,11,13)(H3,8,10,12,14)",pKb1,9.14,,,,,B2,,,"1,2,4-Triazole, 5-amino-3-[3'-(5-amino-1,2,4-triazolyl)]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, -perrin_supp6581,Nc1nc(CCc2n[nH]c(N)n2)n[nH]1,"InChI=1S/C6H10N8/c7-5-9-3(11-13-5)1-2-4-10-6(8)14-12-4/h1-2H2,(H3,7,9,11,13)(H3,8,10,12,14)",pKb2,10.3,,,,,B2,,,"1,2,4-Triazole, 5-amino-3-[3'-(5-amino-1,2,4-triazolyl)]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, -perrin_supp6582,Nc1nc(Cc2n[nH]c(N)n2)n[nH]1,"InChI=1S/C5H8N8/c6-4-8-2(10-12-4)1-3-9-5(7)13-11-3/h1H2,(H3,6,8,10,12)(H3,7,9,11,13)",pKb1,9.95,,,,,B2,,,"1,2,4-Triazole, 5-amino-3-[3'-(5-amino-1,2,4-triazolyl)]methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, -perrin_supp6582,Nc1nc(Cc2n[nH]c(N)n2)n[nH]1,"InChI=1S/C5H8N8/c6-4-8-2(10-12-4)1-3-9-5(7)13-11-3/h1H2,(H3,6,8,10,12)(H3,7,9,11,13)",pKb2,10.7,,,,,B2,,,"1,2,4-Triazole, 5-amino-3-[3'-(5-amino-1,2,4-triazolyl)]methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, -perrin_supp6583,CCc1nnc(CC)n1N,"InChI=1S/C6H12N4/c1-3-5-8-9-6(4-2)10(5)7/h3-4,7H2,1-2H3",pKb,9.87,,,,,B2,,,"1,2,4-Triazole, 4-amino-3,5-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp6584,Cc1nnc(C)n1N,"InChI=1S/C4H8N4/c1-3-6-7-4(2)8(3)5/h5H2,1-2H3",pKb,10.34,,,,,B2,,,"1,2,4-Triazole, 4-amino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp6585,CCCc1nnc(CCC)n1N,"InChI=1S/C8H16N4/c1-3-5-7-10-11-8(6-4-2)12(7)9/h3-6,9H2,1-2H3",pKb,9.7,,,,,B2,,,"1,2,4-Triazole, 4-amino-3,5-dipropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp6586,Cc1nc(N)n[nH]1,"InChI=1S/C3H6N4/c1-2-5-3(4)7-6-2/h1H3,(H3,4,5,6,7)",pKb,9.32,,,,,B2,,,"1,2,4-Triazole, 3-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp6587,Cn1ncnc1N,"InChI=1S/C3H6N4/c1-7-3(4)5-2-6-7/h2H,1H3,(H2,4,5,6)",pKaH1,4.29,20,C=0.01M,E3bg,Approximate,B18,,,"1,2,4-Triazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6587,Cn1ncnc1N,"InChI=1S/C3H6N4/c1-7-3(4)5-2-6-7/h2H,1H3,(H2,4,5,6)",pKb,9.8,,C=0.01M,,,B81,,,"1,2,4-Triazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp6588,Cn1cnnc1N,"InChI=1S/C3H6N4/c1-7-2-5-6-3(7)4/h2H,1H3,(H2,4,6)",pKaH1,5.38,20,"C=0.002M, I=0.01",O5,Approximate,B18,,,"1,2,4-Triazole, 5-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6589,Nc1n[nH]c(-c2ccccc2)n1,"InChI=1S/C8H8N4/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)",pKb,10.07,,,,,B2,,,"1,2,4-Triazole, 3-amino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp6590,Nc1n[nH]c(N)n1,"InChI=1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7)",pKaH1,4.43,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6590,Nc1n[nH]c(N)n1,"InChI=1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7)",pKa1,12.12,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6591,CCc1nnc(CC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C9H16N6O4/c1-4-7-11-12-8(5-2)13(7)10-6-9(3,14(16)17)15(18)19/h10H,4-6H2,1-3H3",pKb,10.43,,titration of hydrochloride,,,B2,,,"1,2,4-Triazole, 3,5-diethyl-4-(2,2-dinitro)propylamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,B,, -perrin_supp6591,CCc1nnc(CC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C9H16N6O4/c1-4-7-11-12-8(5-2)13(7)10-6-9(3,14(16)17)15(18)19/h10H,4-6H2,1-3H3",pKb,10.7,,titration of hydrochloride,,,B2,,,"1,2,4-Triazole, 3,5-diethyl-4-(2,2-dinitro)propylamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,B,, -perrin_supp6592,Cc1nnc(C)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H12N6O4/c1-5-9-10-6(2)11(5)8-4-7(3,12(14)15)13(16)17/h8H,4H2,1-3H3",pKb,10.4,,,,,B2,,,"1,2,4-Triazole, 3,5-dimethyl-4-(2,2-dinitro)propylamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,B,, -perrin_supp6593,CC(CNn1cnnc1)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N6O4/c1-5(10(12)13,11(14)15)2-8-9-3-6-7-4-9/h3-4,8H,2H2,1H3",pKb,10.78,,,,,B2,,,"1,2,4-Triazole, 4-(2,2-dinitro)propylamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,B,, -perrin_supp6594,CCCc1nnc(CCC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C11H20N6O4/c1-4-6-9-13-14-10(7-5-2)15(9)12-8-11(3,16(18)19)17(20)21/h12H,4-8H2,1-3H3",pKb,10.15,,,,,B2,,,"1,2,4-Triazole, 4-(2,2-dinitro)propylamino-3,5-dipropyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,B,, -perrin_supp6595,CCc1nc[nH]n1,"InChI=1S/C4H7N3/c1-2-4-5-3-6-7-4/h3H,2H2,1H3,(H,5,6,7)",pKaH1,3.2,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6595,CCc1nc[nH]n1,"InChI=1S/C4H7N3/c1-2-4-5-3-6-7-4/h3H,2H2,1H3,(H,5,6,7)",pKa1,10.69,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6596,Cn1cncn1,"InChI=1S/C3H5N3/c1-6-3-4-2-5-6/h2-3H,1H3",pKb,10.8,,,,,B2,,,"1,2,4-Triazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp6597,Cc1nc[nH]n1,"InChI=1S/C3H5N3/c1-3-4-2-5-6-3/h2H,1H3,(H,4,5,6)",pKaH1,3.28,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6597,Cc1nc[nH]n1,"InChI=1S/C3H5N3/c1-3-4-2-5-6-3/h2H,1H3,(H,4,5,6)",pKa1,10.73,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6597,Cc1nc[nH]n1,"InChI=1S/C3H5N3/c1-3-4-2-5-6-3/h2H,1H3,(H,4,5,6)",pKb,10.32,,C=0.01M,,,B2,,,"1,2,4-Triazole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp6598,Cn1cnnc1,"InChI=1S/C3H5N3/c1-6-2-4-5-3-6/h2-3H,1H3",pKb,10.6,,,,,B2,,,"1,2,4-Triazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp6599,c1ccc(-c2nc[nH]n2)cc1,"InChI=1S/C8H7N3/c1-2-4-7(5-3-1)8-9-6-10-11-8/h1-6H,(H,9,10,11)",pKaH1,2.05,20,C=0.005M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6599,c1ccc(-c2nc[nH]n2)cc1,"InChI=1S/C8H7N3/c1-2-4-7(5-3-1)8-9-6-10-11-8/h1-6H,(H,9,10,11)",pKa1,9.59,20,C=0.005M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6600,Cn1nnnc1N1CCCCC1,"InChI=1S/C7H13N5/c1-11-7(8-9-10-11)12-5-3-2-4-6-12/h2-6H2,1H3",pKaH1,0,20,"C=3x10-5M, Ho scale",O6,Approximate,B18,,,"tetrazole, 1-methyl-5-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6601,C1CC2CCC1CNC2,"InChI=1S/C8H15N/c1-2-8-4-3-7(1)5-9-6-8/h7-9H,1-6H2",pKaH1,10.57,25,,E3b,Uncertain,H13,,,3-Azabicyclo[3.2.2]nonane,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6602,CN1CC2CCC(CC2)C1,"InChI=1S/C9H17N/c1-10-6-8-2-3-9(7-10)5-4-8/h8-9H,2-7H2,1H3",pKaH1,10.24,30,,E3b,Uncertain,H13,,,"3-Azabicyclo[3.2.2]nonane, N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6603,Nc1cccc(-c2cc(=O)c3ccccc3o2)c1,"InChI=1S/C15H11NO2/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9H,16H2",pKaH1,3.56,25,Extrapolation from results in aq. in 20% EtOH,O5,Uncertain,T25a,,,"flavone, 3'-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6603,Nc1cccc(-c2cc(=O)c3ccccc3o2)c1,"InChI=1S/C15H11NO2/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9H,16H2",pKaH2,-1.7,25,pK2 in 20% EtOh,O5,Uncertain,T25a,,,"flavone, 3'-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp6604,Nc1ccc(-c2cc(=O)c3ccccc3o2)cc1,"InChI=1S/C15H11NO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H,16H2",pKaH1,2.66,25,Extrapolation from results in aq. in 20% EtOH,O5,Uncertain,T25a,,,"flavone, 4'-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6604,Nc1ccc(-c2cc(=O)c3ccccc3o2)cc1,"InChI=1S/C15H11NO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H,16H2",pKaH2,-1.37,25,pK2 in 20% EtOh,O5,Uncertain,T25a,,,"flavone, 4'-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), -perrin_supp6605,c1ccc2[nH]ccc2c1,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",pKaH1,-3.5,25,"HI scale, in aq. H2SO4 solutions",O6,Uncertain,H37,,,Indole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp6605,c1ccc2[nH]ccc2c1,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",pKaH1,-3.62,25,In aq. HClO4 solutions,O6,Uncertain,H37,,,Indole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 -perrin_supp6605,c1ccc2[nH]ccc2c1,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",pKaH1,-2.47,20,"Ho scale, corrected for effect",O6,Uncertain,G28,,,Indole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6605,c1ccc2[nH]ccc2c1,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",pKaH1,-2.46,20,"Ho scale, using linear free energy relation",Theor.,Uncertain,B109,,,Indole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6606,NCCc1c[nH]c2ccccc12,"InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2",pKaH1,-6.31,not_stated,"HI scale, in aq. H2SO4 solutions, protonation on indole ring",O6,Uncertain,A47,,,"indole, 3-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp6608,CC(C)(C)c1c[nH]c2ccccc12,"InChI=1S/C12H15N/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11/h4-8,13H,1-3H3",pKaH1,-3.84,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 3-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6609,O=C(O)Cc1c[nH]c2ccccc12,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",pKaH1,-6.13,not_stated,"Hi scale, in aq. H2SO4 solutions, protonation on indole ring",O6,Uncertain,A47,,,"indole, 3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6610,CCc1cn(CC)c2ccccc12,"InChI=1S/C12H15N/c1-3-10-9-13(4-2)12-8-6-5-7-11(10)12/h5-9H,3-4H2,1-2H3",pKaH1,-2.2,25,"HI scale, in aq. H2SO4 solutions",O6,Uncertain,H37,,,"indole, 1,3-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6610,CCc1cn(CC)c2ccccc12,"InChI=1S/C12H15N/c1-3-10-9-13(4-2)12-8-6-5-7-11(10)12/h5-9H,3-4H2,1-2H3",pKaH1,-3.43,,"Ho scale, using linear free energy relation",Theor.,Uncertain,B109,,,"indole, 1,3-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6611,Cc1cc2ccccc2n1C,"InChI=1S/C10H11N/c1-8-7-9-5-3-4-6-10(9)11(8)2/h3-7H,1-2H3",pKaH1,0.3,25,"In aq. H2SO4, HCl, and HClO4 solutions",O6,Uncertain,H37,,,"indole, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 and HCl and HClO4 -perrin_supp6612,Cc1cn(C)c2ccccc12,"InChI=1S/C10H11N/c1-8-7-11(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3",pKaH1,-3.3,25,"HI scale, in aq. H2SO4 solutions",O6,Uncertain,H37,,,"indole, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp6612,Cc1cn(C)c2ccccc12,"InChI=1S/C10H11N/c1-8-7-11(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3",pKaH1,-3.37,25,In aq. HClO4 solutions,O6,Uncertain,H37,,,"indole, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 -perrin_supp6612,Cc1cn(C)c2ccccc12,"InChI=1S/C10H11N/c1-8-7-11(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3",pKaH1,-3.77,,"Ho scale, using linear free energy relation",Theor.,Uncertain,B109,,,"indole, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6613,Cc1[nH]c2ccccc2c1C,"InChI=1S/C10H11N/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6,11H,1-2H3",pKaH1,-1.49,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp6613,Cc1[nH]c2ccccc2c1C,"InChI=1S/C10H11N/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6,11H,1-2H3",pKaH1,-1.44,25,In aq. HClO4 solutions,O6,Uncertain,H37,,,"indole, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 -perrin_supp6613,Cc1[nH]c2ccccc2c1C,"InChI=1S/C10H11N/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6,11H,1-2H3",pKaH1,-1.34,20,"Ho scale, corrected for effect of medium on spectra",O6,Uncertain,G28,,,"indole, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6614,Cc1ccc2[nH]c(C)cc2c1,"InChI=1S/C10H11N/c1-7-3-4-10-9(5-7)6-8(2)11-10/h3-6,11H,1-2H3",pKaH1,0.26,25,In aq. HCl and HClO4 solutions,O6,Uncertain,H37,,,"indole, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl and HClO4 -perrin_supp6615,Cc1cc2cc([N+](=O)[O-])ccc2n1C,"InChI=1S/C10H10N2O2/c1-7-5-8-6-9(12(13)14)3-4-10(8)11(7)2/h3-6H,1-2H3",pKaH1,-2.94,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 1,2-dimethyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6616,CCCc1c(C)[nH]c2ccc(C)cc12,"InChI=1S/C13H17N/c1-4-5-11-10(3)14-13-7-6-9(2)8-12(11)13/h6-8,14H,4-5H2,1-3H3",pKaH1,-1.03,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 2,5-dimethyl-3-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6617,CCn1ccc2ccccc21,"InChI=1S/C10H11N/c1-2-11-8-7-9-5-3-4-6-10(9)11/h3-8H,2H2,1H3",pKaH1,-2.3,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp6618,CCc1cc2ccccc2[nH]1,"InChI=1S/C10H11N/c1-2-9-7-8-5-3-4-6-10(8)11-9/h3-7,11H,2H2,1H3",pKaH1,-0.41,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6618a,CCc1c[nH]c2ccccc12,"InChI=1S/C10H11N/c1-2-8-7-11-10-6-4-3-5-9(8)10/h3-7,11H,2H2,1H3",pKaH1,-4.25,25,In aq. H2SO4 solutions -,O6,Uncertain,H37,,,"indole, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6619,Cn1ccc2ccccc21,"InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3",pKaH1,-2.32,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp6619,Cn1ccc2ccccc21,"InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3",pKaH1,-2.3,25,In aq. HClO4 solutions,O6,Uncertain,H37,,,"indole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 -perrin_supp6620,Cc1cc2ccccc2[nH]1,"InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3",pKaH1,-0.28,25,In aq. HCl and HClO4 solutions,O6,Uncertain,H37,,,"indole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl and HClO4 -perrin_supp6621,Cc1c[nH]c2ccccc12,"InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3",pKaH1,-4.55,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp6622,Cc1ccc2[nH]ccc2c1,"InChI=1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3",pKaH1,-3.3,25,"HI scale, in aq. H2SO4 solutions",O6,Uncertain,H37,,,"indole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp6622,Cc1ccc2[nH]ccc2c1,"InChI=1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3",pKaH1,-2.03,,"Ho scale, using linear free energy relation",Theor.,Uncertain,B109,,,"indole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6623,Cc1cc2cc([N+](=O)[O-])ccc2[nH]1,"InChI=1S/C9H8N2O2/c1-6-4-7-5-8(11(12)13)2-3-9(7)10-6/h2-5,10H,1H3",pKaH1,-3.58,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6623,Cc1cc2cc([N+](=O)[O-])ccc2[nH]1,"InChI=1S/C9H8N2O2/c1-6-4-7-5-8(11(12)13)2-3-9(7)10-6/h2-5,10H,1H3",pKaH1,-3.7,25,In aq. HClO4 solutions,O6,Uncertain,H37,,,"indole, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 -perrin_supp6624,CCCc1c(C)[nH]c2ccccc12,"InChI=1S/C12H15N/c1-3-6-10-9(2)13-12-8-5-4-7-11(10)12/h4-5,7-8,13H,3,6H2,1-2H3",pKaH1,-1.4,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 2-methyl-3-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6625,O=[N+]([O-])c1ccc2[nH]ccc2c1,"InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H",pKaH1,-7.4,25,"HI scale, in aq. H2SO4 solutions",O6,Uncertain,H37,,,"indole, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp6625,O=[N+]([O-])c1ccc2[nH]ccc2c1,"InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H",pKaH1,-4.49,20,"Ho scale, corrected for effect of medium on spectra",O6,Uncertain,G28,,,"indole, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6625,O=[N+]([O-])c1ccc2[nH]ccc2c1,"InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H",pKaH1,-4.61,20,"Ho scale, using linear free energy relation",Theor.,Uncertain,B109,,,"indole, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6626,O=[N+]([O-])c1ccc2cc[nH]c2c1,"InChI=1S/C8H6N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-5,9H",pKaH1,-6.9,25,"HI scale, in aq. H2SO4 solutions",O6,Uncertain,H37,,,"indole, 6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6626,O=[N+]([O-])c1ccc2cc[nH]c2c1,"InChI=1S/C8H6N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-5,9H",pKaH1,-4.05,,"Ho scale, using linear free energy relation",Theor.,Uncertain,B109,,,"indole, 6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6627,CCCc1c[nH]c2ccccc12,"InChI=1S/C11H13N/c1-2-5-9-8-12-11-7-4-3-6-10(9)11/h3-4,6-8,12H,2,5H2,1H3",pKaH1,-4.34,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 3-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6628,Cc1c(C)n(C)c2ccccc12,"InChI=1S/C11H13N/c1-8-9(2)12(3)11-7-5-4-6-10(8)11/h4-7H,1-3H3",pKaH1,-0.66,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 1,2,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp6629,O=C(O)Cc1c[nH]c2ccccc12,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",pKaH1,-6.13,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,Indole-3-acetic-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6629,O=C(O)Cc1c[nH]c2ccccc12,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",pKaH1,-5.76,20,"Ho scale, scale, corrected for effect of medium on spectra",O6,Uncertain,G28,,,Indole-3-acetic-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, -perrin_supp6630,Cn1cc(CC(=O)O)c2ccccc21,"InChI=1S/C11H11NO2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3,(H,13,14)",pKaH1,-4.6,25,HI scale in aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole-3-acetic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6630,Cn1cc(CC(=O)O)c2ccccc21,"InChI=1S/C11H11NO2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3,(H,13,14)",pKaH1,-4.27,,"Ho scale, using linear free energy relation",Theor.,Uncertain,B109,,,"indole-3-acetic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6631,c1ccn2cccc2c1,InChI=1S/C8H7N/c1-2-6-9-7-3-5-8(9)4-1/h1-7H,pKaH1,3.94,20,C=8x10-5M; I=0.01,O5,Approximate,A41,,,Indolizine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6632,CC(C)(C)c1cc2ccccn2c1,"InChI=1S/C12H15N/c1-12(2,3)10-8-11-6-4-5-7-13(11)9-10/h4-9H,1-3H3",pKaH1,5.6,20,C=6x10-5M; I=0.01,O5,Approximate,A41,,,"indolizine, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6633,Cc1cn2ccccc2c1C,"InChI=1S/C10H11N/c1-8-7-11-6-4-3-5-10(11)9(8)2/h3-7H,1-2H3",pKaH1,7.32,20,C=5x10-5M; I=0.01,O5,Approximate,A41,,,"indolizine, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6634,Cc1cc2ccccn2c1C,"InChI=1S/C10H11N/c1-8-7-10-5-3-4-6-11(10)9(8)2/h3-7H,1-2H3",pKaH1,5.43,20,C=3x10-5M; I=0.01,O5,Approximate,A41,,,"indolizine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6635,Cc1cc2cccc(C)n2c1,"InChI=1S/C10H11N/c1-8-6-10-5-3-4-9(2)11(10)7-8/h3-7H,1-2H3",pKaH1,6.83,20,C=5x10-5M; I=0.01,O5,Approximate,A41,,,"indolizine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6636,Cc1cc2ccccn2c1,"InChI=1S/C9H9N/c1-8-6-9-4-2-3-5-10(9)7-8/h2-7H,1H3",pKaH1,5.87,20,C=4x10-5M; I=0.01,O5,Approximate,A41,,,"indolizine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6637,Cc1cccc2ccc(C)n12,"InChI=1S/C10H11N/c1-8-4-3-5-10-7-6-9(2)11(8)10/h3-7H,1-2H3",pKaH1,6.44,20,C=6x10-5M ; I=0.01,O5,Approximate,A41,,,"indolizine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6638,Cc1ccn2c(C)ccc2c1,"InChI=1S/C10H11N/c1-8-5-6-11-9(2)3-4-10(11)7-8/h3-7H,1-2H3",pKaH1,5.34,20,C=3x10-5M; I=0.01,O5,Approximate,A41,,,"indolizine, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6639,Cc1ccc2ccccn12,"InChI=1S/C9H9N/c1-8-5-6-9-4-2-3-7-10(8)9/h2-7H,1H3",pKaH1,3.85,20,C=3x10-5M ; I=0.01,O5,Approximate,A41,,,"indolizine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6640,Cc1cccc2cccn12,"InChI=1S/C9H9N/c1-8-4-2-5-9-6-3-7-10(8)9/h2-7H,1H3",pKaH1,5.04,20,C=5x10-5M; I=0.01,O5,Approximate,A41,,,"indolizine, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6641,Cc1ccc2cccn2c1,"InChI=1S/C9H9N/c1-8-4-5-9-3-2-6-10(9)7-8/h2-7H,1H3",pKaH1,4.81,20,C=8x10-5M ; I=0.01,O5,Approximate,A41,,,"indolizine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6642,Cc1ccn2cccc2c1,"InChI=1S/C9H9N/c1-8-4-6-10-5-2-3-9(10)7-8/h2-7H,1H3",pKaH1,5.41,20,C=8x10-5M ; I=0.01,O5,Approximate,A41,,,"indolizine, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6643,Cc1c(C)c2ccccn2c1C,"InChI=1S/C11H13N/c1-8-9(2)11-6-4-5-7-12(11)10(8)3/h4-7H,1-3H3",pKaH1,6.67,20,C=7x10-5M ; I=0.01,O5,Approximate,A41,,,"indolizine, 1,2,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6644,CCC1=C(C)OC(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21,"InChI=1S/C22H26O5/c1-7-15-13(2)27-22(14-8-9-18(23-3)19(10-14)24-4)17-12-21(26-6)20(25-5)11-16(15)17/h8-12,22H,7H2,1-6H3",pKaH1,4.9,25,"C=2x10-4M, in 50% ethanol",POLAROG.,Uncertain,V14,,,"1-(3,4-dimoxyphenyl)-4-ethyl-6,7-dimethoxy-3-methyl-isobenzpyrylium ion",['manual_no_smiles'],1,,perrin_supp,,AH,,50% ethanol -perrin_supp6646,c1ccc2cnccc2c1,InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H,pKaH1,5.4,25,C=0.005 to 0.025M,"O1, R4",Approximate,F5,,,Isoquinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6647b,C1NCC[C@@H]2CCCC[C@@H]12,"InChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2/t8-,9-/m0/s1",pKaH1,11.32,20,C=0.1M,E3bg,Approximate,A42,,,"isoquinoline, decahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6647a,C1NCC[C@@H]2CCCC[C@H]12,"InChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2/t8-,9+/m0/s1",pKaH1,11.35,20,C=0.1M,E3bg,Approximate,A42,,,"isoquinoline, decahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6648,CS(=O)c1nccc2ccccc12,"InChI=1S/C10H9NOS/c1-13(12)10-9-5-3-2-4-8(9)6-7-11-10/h2-7H,1H3",pKaH1,0.9,20,"C=3x10-5M, in aq. HCl solutions, Ho scale",O6,Approximate,B23,,,"isoquinoline, 1-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6649,CS(=O)(=O)c1nccc2ccccc12,"InChI=1S/C10H9NO2S/c1-14(12,13)10-9-5-3-2-4-8(9)6-7-11-10/h2-7H,1H3",pKaH1,-0.83,20,"C=3x10-5M, Ho scale",O6,Uncertain,B22,,,"isoquinoline, 1-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6649a,Cn1cccc2cccc1-2,"InChI=1S/C9H9N/c1-10-7-3-5-8-4-2-6-9(8)10/h2-7H,1H3",pKaH1,8.7,not_stated,,O,Uncertain,R6a,,,"1H-1-Pyrindine, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6649b,C1=Cc2ncccc2C1,"InChI=1S/C8H7N/c1-3-7-4-2-6-9-8(7)5-1/h1-2,4-6H,3H2",pKaH1,5.7,not_stated,,E,Uncertain,R6a,,,5H-1-Pyrindine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6650,CC(=O)c1ccc(O)c2ncccc12,"InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3",pKaH1,4.56,25,,E,,L10,,,"quinoline, 5-acetyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6650,CC(=O)c1ccc(O)c2ncccc12,"InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3",pKa1,8.2,25,,E,,L10,,,"quinoline, 5-acetyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6650,CC(=O)c1ccc(O)c2ncccc12,"InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3",pKaH1,4.21,25,,O,,L10,,,"quinoline, 5-acetyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6651,COc1cc(NCCCC(C)N)c2ncccc2c1,"InChI=1S/C15H21N3O/c1-11(16)5-3-7-17-14-10-13(19-2)9-12-6-4-8-18-15(12)14/h4,6,8-11,17H,3,5,7,16H2,1-2H3",pKb1,3.7,,,E,,E25,,,"quinoline, 8-[(4-amino-4-methylbutyl)amino]-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp6651,COc1cc(NCCCC(C)N)c2ncccc2c1,"InChI=1S/C15H21N3O/c1-11(16)5-3-7-17-14-10-13(19-2)9-12-6-4-8-18-15(12)14/h4,6,8-11,17H,3,5,7,16H2,1-2H3",pKb2,10.7,,,E,,E25,,,"quinoline, 8-[(4-amino-4-methylbutyl)amino]-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp6652,Oc1ccc(Br)c2cccnc12,"InChI=1S/C9H6BrNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKaH1,3.67,25,I=0.004 to 0.10,O5,Approximate,C7,,,"quinoline, 5-bromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6652,Oc1ccc(Br)c2cccnc12,"InChI=1S/C9H6BrNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKa1,9.02,25,I=0.004 to 0.10,O5,Approximate,C7,,,"quinoline, 5-bromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6653,Cc1ccc2c(S(=O)(=O)O)cc(Br)c(O)c2n1,"InChI=1S/C10H8BrNO4S/c1-5-2-3-6-8(17(14,15)16)4-7(11)10(13)9(6)12-5/h2-4,13H,1H3,(H,14,15,16)",pKaH1,3.32,25,,E3bg,Approximate,F14,,,"quinoline, 7-bromo-8-hydroxy-2-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6653,Cc1ccc2c(S(=O)(=O)O)cc(Br)c(O)c2n1,"InChI=1S/C10H8BrNO4S/c1-5-2-3-6-8(17(14,15)16)4-7(11)10(13)9(6)12-5/h2-4,13H,1H3,(H,14,15,16)",pKa1,7.96,25,,E3bg,Approximate,F14,,,"quinoline, 7-bromo-8-hydroxy-2-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6654,Sc1ccc(Br)c2cccnc12,"InChI=1S/C9H6BrNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKaH1,1.43,,,,,B10,,,"quinoline, 5-bromo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6654,Sc1ccc(Br)c2cccnc12,"InChI=1S/C9H6BrNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKa1,7.3,,,,,B10,,,"quinoline, 5-bromo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6655,Sc1cc(Br)cc2cccnc12,"InChI=1S/C9H6BrNS/c10-7-4-6-2-1-3-11-9(6)8(12)5-7/h1-5,12H",pKaH1,2.22,,,O,,B8,,,"quinoline, 6-bromo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6655,Sc1cc(Br)cc2cccnc12,"InChI=1S/C9H6BrNS/c10-7-4-6-2-1-3-11-9(6)8(12)5-7/h1-5,12H",pKa1,5.73,,,O,,B8,,,"quinoline, 6-bromo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6656,CSc1cccc2cc(Br)cnc12,"InChI=1S/C10H8BrNS/c1-13-9-4-2-3-7-5-8(11)6-12-10(7)9/h2-6H,1H3",pKaH1,2.44,,,,,B10,,,"quinoline, 3-bromo-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6657,CSc1ccc(Br)c2cccnc12,"InChI=1S/C10H8BrNS/c1-13-9-5-4-8(11)7-3-2-6-12-10(7)9/h2-6H,1H3",pKaH1,2.25,,,,,B10,,,"quinoline, 5-bromo-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6658,Oc1ccc(Cl)c2cccnc12,"InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKaH1,3.56,25,I=0.004 to 0.500,O5,Approximate,C7,,,"quinoline, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6658,Oc1ccc(Cl)c2cccnc12,"InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKa1,9.34,25,I=0.004 to 0.500,O5,Approximate,C7,,,"quinoline, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6659,Sc1ccc(Cl)c2cccnc12,"InChI=1S/C9H6ClNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKaH1,1.47,,,O,,B9,,,"quinoline, 5-chloro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6659,Sc1ccc(Cl)c2cccnc12,"InChI=1S/C9H6ClNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKa1,7.34,,,O,,B9,,,"quinoline, 5-chloro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6660,Sc1cc(Cl)cc2cccnc12,"InChI=1S/C9H6ClNS/c10-7-4-6-2-1-3-11-9(6)8(12)5-7/h1-5,12H",pKaH1,2.23,,,,,B5,,,"quinoline, 6-chloro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6660,Sc1cc(Cl)cc2cccnc12,"InChI=1S/C9H6ClNS/c10-7-4-6-2-1-3-11-9(6)8(12)5-7/h1-5,12H",pKa1,5.87,,,,,B5,,,"quinoline, 6-chloro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6662b,N1CCC[C@@H]2CCCC[C@@H]12,"InChI=1S/C9H17N/c1-2-6-9-8(4-1)5-3-7-10-9/h8-10H,1-7H2/t8-,9+/m0/s1",pKaH1,11.29,20,C=0.1M,E3bg,Approximate,A42,,,"quinoline, decahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6662a,N1CCC[C@@H]2CCCC[C@H]12,"InChI=1S/C9H17N/c1-2-6-9-8(4-1)5-3-7-10-9/h8-10H,1-7H2/t8-,9-/m0/s1",pKaH1,11.29,20,C=0.1M,E3bg,Approximate,A42,,,"quinoline, decahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6663,C[C@H]1C[C@H](Cl)C2CCCCC2N1 ,"InChI=1S/C10H18ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h7-10,12H,2-6H2,1H3",pKaH(ax-ax),9.67,25,"C=0.1M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-chloro-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6663,C[C@H]1C[C@H](Cl)C2CCCCC2N1 ,"InChI=1S/C10H18ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h7-10,12H,2-6H2,1H3",pKaH(eqCl-axMe),9.19,25,"C=0.1M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-chloro-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6663,C[C@H]1C[C@H](Cl)C2CCCCC2N1 ,"InChI=1S/C10H18ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h7-10,12H,2-6H2,1H3",pKaH(axCl-eqMe),9.58,25,"C=0.1M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-chloro-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6663,C[C@H]1C[C@H](Cl)C2CCCCC2N1 ,"InChI=1S/C10H18ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h7-10,12H,2-6H2,1H3",pKaH(eq-eq),9.08,25,"C=0.1M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-chloro-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6664,C[C@H]1C[C@H](O)C2CCCCC2N1 ,"InChI=1S/C10H19NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-12H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1",pKaH(ax-ax),10.34,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-hydroxy-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6664,C[C@H]1C[C@H](O)C2CCCCC2N1 ,"InChI=1S/C10H19NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-12H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1",pKaH(eqOH-axMe),9.88,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-hydroxy-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6664,C[C@H]1C[C@H](O)C2CCCCC2N1 ,"InChI=1S/C10H19NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-12H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1",pKaH(axOH-eqMe),10.07,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-hydroxy-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6664,C[C@H]1C[C@H](O)C2CCCCC2N1 ,"InChI=1S/C10H19NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-12H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1",pKaH(eq-eq),9.64,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-hydroxy-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6665,COC(=O)[C@H]1C[C@H](C)NC2CCCCC12 ,"InChI=1S/C12H21NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h8-11,13H,3-7H2,1-2H3/t8-,9?,10-,11?/m0/s1",pKaH(ax-ax),9.9,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-methoxycarbonyl-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6665,COC(=O)[C@H]1C[C@H](C)NC2CCCCC12 ,"InChI=1S/C12H21NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h8-11,13H,3-7H2,1-2H3/t8-,9?,10-,11?/m0/s1",pKaH(eqOH-axMe),9.36,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-methoxycarbonyl-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6665,COC(=O)[C@H]1C[C@H](C)NC2CCCCC12 ,"InChI=1S/C12H21NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h8-11,13H,3-7H2,1-2H3/t8-,9?,10-,11?/m0/s1",pKaH(axOH-eqMe),9.68,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-methoxycarbonyl-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6665,COC(=O)[C@H]1C[C@H](C)NC2CCCCC12 ,"InChI=1S/C12H21NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h8-11,13H,3-7H2,1-2H3/t8-,9?,10-,11?/m0/s1",pKaH(eq-eq),9.22,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-methoxycarbonyl-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6666,CC1CCC2CCCCC2N1,"InChI=1S/C10H19N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h8-11H,2-7H2,1H3",pKaH(ax),10.91,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6666,CC1CCC2CCCCC2N1,"InChI=1S/C10H19N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h8-11H,2-7H2,1H3",pKaH(eq),10.73,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6667,C[C@H]1C[C@H]([N+](=O)[O-])C2CCCCC2N1 ,"InChI=1S/C10H18N2O2/c1-7-6-10(12(13)14)8-4-2-3-5-9(8)11-7/h7-11H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1",pKaH(ax-ax),9.36,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-4-nitrato-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6667,C[C@H]1C[C@H]([N+](=O)[O-])C2CCCCC2N1 ,"InChI=1S/C10H18N2O2/c1-7-6-10(12(13)14)8-4-2-3-5-9(8)11-7/h7-11H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1",pKaH(eqNO3-axMe),8.88,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-4-nitrato-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6667,C[C@H]1C[C@H]([N+](=O)[O-])C2CCCCC2N1 ,"InChI=1S/C10H18N2O2/c1-7-6-10(12(13)14)8-4-2-3-5-9(8)11-7/h7-11H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1",pKaH(axNO3-eqMe),9.24,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-4-nitrato-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6667,C[C@H]1C[C@H]([N+](=O)[O-])C2CCCCC2N1 ,"InChI=1S/C10H18N2O2/c1-7-6-10(12(13)14)8-4-2-3-5-9(8)11-7/h7-11H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1",pKaH(eq-eq),8.75,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-4-nitrato-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6668,Oc1c(Br)cc(Br)c2cccnc12,"InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pKaH1,5.84,,,O,,A32,,,"quinoline, 5,7-dibromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6668,Oc1c(Br)cc(Br)c2cccnc12,"InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pKa1,9.56,,,O,,A32,,,"quinoline, 5,7-dibromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6669,CN(C)c1ccc2ccccc2n1,"InChI=1S/C11H12N2/c1-13(2)11-8-7-9-5-3-4-6-10(9)12-11/h3-8H,1-2H3",pKaH1,7.58,20,C=3x10-5M. I=0.01,O5,Approximate,B20,,,"quinoline, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6669,CN(C)c1ccc2ccccc2n1,"InChI=1S/C11H12N2/c1-13(2)11-8-7-9-5-3-4-6-10(9)12-11/h3-8H,1-2H3",pKaH2,-7.1,20,C=4x10-5M. in aq. H2SO4 solutions,O6,Uncertain,B20,,,"quinoline, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6670,CN(C)c1ccnc2ccccc12,"InChI=1S/C11H12N2/c1-13(2)11-7-8-12-10-6-4-3-5-9(10)11/h3-8H,1-2H3",pKaH1,8.39,25,extrapolation from results in ethanol-water mixtures,E3bg,Approximate,C34,,,"quinoline, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6670,CN(C)c1ccnc2ccccc12,"InChI=1S/C11H12N2/c1-13(2)11-7-8-12-10-6-4-3-5-9(10)11/h3-8H,1-2H3",pKaH1,8.36,25,extrapolation from results in ethanol-water mixtures,O5,Approximate,C34,,,"quinoline, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6671,CSc1cccc2c(C)cc(C)nc12,"InChI=1S/C12H13NS/c1-8-7-9(2)13-12-10(8)5-4-6-11(12)14-3/h4-7H,1-3H3",pKaH1,4.88,25,"I=0.1, ""mixed"" constant",O5,Uncertain,K17,,,"quinoline, 2,4-dimethyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6672,CSc1cc(C)cc2c(C)ccnc12,"InChI=1S/C12H13NS/c1-8-6-10-9(2)4-5-13-12(10)11(7-8)14-3/h4-7H,1-3H3",pKaH1,4.54,25,"I=0.1, ""mixed"" constant",O5,Uncertain,K17,,,"quinoline, 4,6-dimethyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6673,Fc1ccc(S)c2ncccc12,"InChI=1S/C9H6FNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKaH1,1.97,,I=0.01,"E,O",,B6,,,"quinoline, 5-fluoro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6673,Fc1ccc(S)c2ncccc12,"InChI=1S/C9H6FNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKa1,7.44,,I=0.01,"E,O",,B6,,,"quinoline, 5-fluoro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6675,NNc1ccc2ccccc2n1,"InChI=1S/C9H9N3/c10-12-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,10H2,(H,11,12)",pKaH1,7.82,20,,O5,Uncertain,A15,,,"quinoline, 2-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6675,NNc1ccc2ccccc2n1,"InChI=1S/C9H9N3/c10-12-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,10H2,(H,11,12)",pKaH2,2,20,,O6,Uncertain,A15,,,"quinoline, 2-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6676,NNc1cnc2ccccc2c1,"InChI=1S/C9H9N3/c10-12-8-5-7-3-1-2-4-9(7)11-6-8/h1-6,12H,10H2",pKaH1,4.85,20,,O5,Approximate,A15,,,"quinoline, 3-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6676,NNc1cnc2ccccc2c1,"InChI=1S/C9H9N3/c10-12-8-5-7-3-1-2-4-9(7)11-6-8/h1-6,12H,10H2",pKaH2,2.47,20,,O5,Approximate,A15,,,"quinoline, 3-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6677,NNc1ccnc2ccccc12,"InChI=1S/C9H9N3/c10-12-9-5-6-11-8-4-2-1-3-7(8)9/h1-6H,10H2,(H,11,12)",pKaH1,8.85,20,,O5,Approximate,A15,,,"quinoline, 4-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6677,NNc1ccnc2ccccc12,"InChI=1S/C9H9N3/c10-12-9-5-6-11-8-4-2-1-3-7(8)9/h1-6H,10H2,(H,11,12)",pKaH2,0.8,20,,O6,Uncertain,A15,,,"quinoline, 4-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6678,NNc1cccc2ncccc12,"InChI=1S/C9H9N3/c10-12-9-5-1-4-8-7(9)3-2-6-11-8/h1-6,12H,10H2",pKaH1,5.36,20,,O5,Uncertain,A15,,,"quinoline, 5-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6678,NNc1cccc2ncccc12,"InChI=1S/C9H9N3/c10-12-9-5-1-4-8-7(9)3-2-6-11-8/h1-6,12H,10H2",pKaH2,3.5,20,,O5,Uncertain,A15,,,"quinoline, 5-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6679,NNc1ccc2ncccc2c1,"InChI=1S/C9H9N3/c10-12-8-3-4-9-7(6-8)2-1-5-11-9/h1-6,12H,10H2",pKaH1,5.5,20,,O5,Uncertain,A15,,,"quinoline, 6-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6679,NNc1ccc2ncccc2c1,"InChI=1S/C9H9N3/c10-12-8-3-4-9-7(6-8)2-1-5-11-9/h1-6,12H,10H2",pKaH2,3.53,20,,O5,Uncertain,A15,,,"quinoline, 6-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6680,NNc1ccc2cccnc2c1,"InChI=1S/C9H9N3/c10-12-8-4-3-7-2-1-5-11-9(7)6-8/h1-6,12H,10H2",pKaH1,6.71,20,,O5,Approximate,A15,,,"quinoline, 7-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6680,NNc1ccc2cccnc2c1,"InChI=1S/C9H9N3/c10-12-8-4-3-7-2-1-5-11-9(7)6-8/h1-6,12H,10H2",pKaH2,2.8,20,,O5,Uncertain,A15,,,"quinoline, 7-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6681,NNc1cccc2cccnc12,"InChI=1S/C9H9N3/c10-12-8-5-1-3-7-4-2-6-11-9(7)8/h1-6,12H,10H2",pKaH1,5.27,20,,O5,Approximate,A15,,,"quinoline, 8-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6681,NNc1cccc2cccnc12,"InChI=1S/C9H9N3/c10-12-8-5-1-3-7-4-2-6-11-9(7)8/h1-6,12H,10H2",pKaH2,1.3,20,,O6,Uncertain,A15,,,"quinoline, 8-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6682,Cc1cc(NN)nc2ccccc12,"InChI=1S/C10H11N3/c1-7-6-10(13-11)12-9-5-3-2-4-8(7)9/h2-6H,11H2,1H3,(H,12,13)",pKaH1,8.35,22,I=0.1(KCl),E3bg,Uncertain,F1,,,"quinoline, 2-hydrazino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,22+2, -perrin_supp6682,Cc1cc(NN)nc2ccccc12,"InChI=1S/C10H11N3/c1-7-6-10(13-11)12-9-5-3-2-4-8(7)9/h2-6H,11H2,1H3,(H,12,13)",pKaH2,2.8,22,I=0.1(KCl),E3bg,Uncertain,F1,,,"quinoline, 2-hydrazino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,22+2, -perrin_supp6683,Oc1ccc(I)c2cccnc12,"InChI=1S/C9H6INO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKaH1,3.48,25,I=0.004 to 0.450,O5,Approximate,C7,,,"quinoline, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6683,Oc1ccc(I)c2cccnc12,"InChI=1S/C9H6INO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKa1,8.65,25,I=0.004 to 0.450,O5,Approximate,C7,,,"quinoline, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6684,Cc1ccc2c(N=O)ccc(O)c2n1,"InChI=1S/C10H8N2O2/c1-6-2-3-7-8(12-14)4-5-9(13)10(7)11-6/h2-5,13H,1H3",pKaH1,3.14,25,,,,A29,,,"quinoline, 8-hydroxy-2-methyl-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6684,Cc1ccc2c(N=O)ccc(O)c2n1,"InChI=1S/C10H8N2O2/c1-6-2-3-7-8(12-14)4-5-9(13)10(7)11-6/h2-5,13H,1H3",pKa1,7.48,25,,,,A29,,,"quinoline, 8-hydroxy-2-methyl-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6685,Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1,"InChI=1S/C10H9NO4S/c1-6-2-3-7-9(16(13,14)15)5-4-8(12)10(7)11-6/h2-5,12H,1H3,(H,13,14,15)",pKaH1,4.73,25,,E3bg,Approximate,F14,,,"quinoline, 8-hydroxy-2-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6685,Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1,"InChI=1S/C10H9NO4S/c1-6-2-3-7-9(16(13,14)15)5-4-8(12)10(7)11-6/h2-5,12H,1H3,(H,13,14,15)",pKa1,8.99,25,,E3bg,Approximate,F14,,,"quinoline, 8-hydroxy-2-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6687,O=Nc1ccc(O)c2ncccc12,"InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H",pKaH1,2.26,25,,,,A29,,,"quinoline, 8-hydroxy-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6687,O=Nc1ccc(O)c2ncccc12,"InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H",pKa1,7.6,25,,,,A29,,,"quinoline, 8-hydroxy-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6688,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,"InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)",pKaH1,0.4,28,C=5x10=5M in aq. HCl solutions,O6,Uncertain,F14,,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6688,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,"InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)",pKa1,5.62,25,C=5x10=5M in aq. HCl solutions,E3bg,Approximate,F14,,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,HCl -perrin_supp6689,O=S(=O)(O)c1cccc2ncc(O)cc12,"InChI=1S/C9H7NO4S/c11-6-4-7-8(10-5-6)2-1-3-9(7)15(12,13)14/h1-5,11H,(H,12,13,14)",pKaH1,4.09,25,,E3bg,Approximate,F14,,,"quinoline, 3-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6689,O=S(=O)(O)c1cccc2ncc(O)cc12,"InChI=1S/C9H7NO4S/c11-6-4-7-8(10-5-6)2-1-3-9(7)15(12,13)14/h1-5,11H,(H,12,13,14)",pKa1,8.66,25,,E3bg,Approximate,F14,,,"quinoline, 3-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6691,Sc1ccc(I)c2cccnc12,"InChI=1S/C9H6INS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKaH1,1.34,,,O,,B11,,,"quinoline, 5-iodo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6691,Sc1ccc(I)c2cccnc12,"InChI=1S/C9H6INS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKa1,7.48,,,O,,B11,,,"quinoline, 5-iodo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6692,Sc1cccc2cccnc12,"InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,2.16,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. -using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6692,Sc1cccc2cccnc12,"InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,8.38,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. -using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6692,Sc1cccc2cccnc12,"InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,2.02,20,I=0.01,O5,Approximate,B7,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6692,Sc1cccc2cccnc12,"InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,8.48,20,I=0.01,O5,Approximate,B7,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6692,Sc1cccc2cccnc12,"InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,8.45,20,C=0.01M,E3bg,Approximate,B7,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6692,Sc1cccc2cccnc12,"InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,2,25,I=0.1(NaClO4),"O5, O6",Uncertain,S21,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+1, -perrin_supp6692,Sc1cccc2cccnc12,"InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,8.4,25,I=0.1(NaClO4),"O5, O6",Uncertain,S21,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25+1, -perrin_supp6692,Sc1cccc2cccnc12,"InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,2.11,20,I=0.1(NaClO4),O,,B14,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6693,Cc1cc(C)c2cccc(S)c2n1,"InChI=1S/C11H11NS/c1-7-6-8(2)12-11-9(7)4-3-5-10(11)13/h3-6,13H,1-2H3",pKaH1,2.24,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6693,Cc1cc(C)c2cccc(S)c2n1,"InChI=1S/C11H11NS/c1-7-6-8(2)12-11-9(7)4-3-5-10(11)13/h3-6,13H,1-2H3",pKa1,10.05,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6694,Cc1cc(S)c2nccc(C)c2c1,"InChI=1S/C11H11NS/c1-7-5-9-8(2)3-4-12-11(9)10(13)6-7/h3-6,13H,1-2H3",pKaH1,2.3,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6694,Cc1cc(S)c2nccc(C)c2c1,"InChI=1S/C11H11NS/c1-7-5-9-8(2)3-4-12-11(9)10(13)6-7/h3-6,13H,1-2H3",pKa1,9.3,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6695,Cc1ccc2cccc(S)c2n1,"InChI=1S/C10H9NS/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3",pKaH1,2.28,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6695,Cc1ccc2cccc(S)c2n1,"InChI=1S/C10H9NS/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3",pKa1,9.06,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6696,Cc1ccnc2c(S)cccc12,"InChI=1S/C10H9NS/c1-7-5-6-11-10-8(7)3-2-4-9(10)12/h2-6,12H,1H3",pKaH1,2.07,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6696,Cc1ccnc2c(S)cccc12,"InChI=1S/C10H9NS/c1-7-5-6-11-10-8(7)3-2-4-9(10)12/h2-6,12H,1H3",pKa1,9.15,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6697,Cc1cc(S)c2ncccc2c1,"InChI=1S/C10H9NS/c1-7-5-8-3-2-4-11-10(8)9(12)6-7/h2-6,12H,1H3",pKaH1,2.11,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6697,Cc1cc(S)c2ncccc2c1,"InChI=1S/C10H9NS/c1-7-5-8-3-2-4-11-10(8)9(12)6-7/h2-6,12H,1H3",pKa1,8.49,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6698,Cc1ccc2cccnc2c1S,"InChI=1S/C10H9NS/c1-7-4-5-8-3-2-6-11-9(8)10(7)12/h2-6,12H,1H3",pKaH1,2.25,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6698,Cc1ccc2cccnc2c1S,"InChI=1S/C10H9NS/c1-7-4-5-8-3-2-6-11-9(8)10(7)12/h2-6,12H,1H3",pKa1,9.27,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6699,Sc1cccc2ccc(-c3ccccc3)nc12,"InChI=1S/C15H11NS/c17-14-8-4-7-12-9-10-13(16-15(12)14)11-5-2-1-3-6-11/h1-10,17H",pKaH1,1.28,25,"I=0.1, ""mixed"" constants, 1.6% CH3OH, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6699,Sc1cccc2ccc(-c3ccccc3)nc12,"InChI=1S/C15H11NS/c17-14-8-4-7-12-9-10-13(16-15(12)14)11-5-2-1-3-6-11/h1-10,17H",pKa1,7.87,25,"I=0.1, ""mixed"" constants, 1.6% CH3OH, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6700,O=S(=O)(O)c1ccc(S)c2ncccc12,"InChI=1S/C9H7NO3S2/c11-15(12,13)8-4-3-7(14)9-6(8)2-1-5-10-9/h1-5,14H,(H,11,12,13)",pKaH1,1.07,,,O,,B4,,,"quinoline, 8-mercapto-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6700,O=S(=O)(O)c1ccc(S)c2ncccc12,"InChI=1S/C9H7NO3S2/c11-15(12,13)8-4-3-7(14)9-6(8)2-1-5-10-9/h1-5,14H,(H,11,12,13)",pK(SH),7.63,,,O,,B4,,,"quinoline, 8-mercapto-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,, -perrin_supp6701,Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2n1,"InChI=1S/C10H8N2O6S/c1-5-2-3-6-8(19(16,17)18)4-7(12(14)15)10(13)9(6)11-5/h2-4,13H,1H3,(H,16,17,18)",pKaH1,0.7,28,"C=5x10-5M, in aq. HCl solutions",O6,Uncertain,F14,,,"quinoline, 2-methyl-8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6701,Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2n1,"InChI=1S/C10H8N2O6S/c1-5-2-3-6-8(19(16,17)18)4-7(12(14)15)10(13)9(6)11-5/h2-4,13H,1H3,(H,16,17,18)",pKa1,6.24,25,"C=5x10-5M, in aq. HCl solutions",E3bg,Approximate,F14,,,"quinoline, 2-methyl-8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,HCl -perrin_supp6702,CSc1cccc2ccc(C)nc12,"InChI=1S/C11H11NS/c1-8-6-7-9-4-3-5-10(13-2)11(9)12-8/h3-7H,1-2H3",pKaH1,4.08,25,"I=0.1, ""mixed"" constant",O5,Uncertain,K17,,,"quinoline, 2-methyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6703,CSc1cccc2c(C)ccnc12,"InChI=1S/C11H11NS/c1-8-6-7-12-11-9(8)4-3-5-10(11)13-2/h3-7H,1-2H3",pKaH1,4.27,25,"I=0.1, ""mixed"" constant",O5,Uncertain,K17,,,"quinoline, 4-methyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6704,CSc1cc(C)cc2cccnc12,"InChI=1S/C11H11NS/c1-8-6-9-4-3-5-12-11(9)10(7-8)13-2/h3-7H,1-2H3",pKaH1,3.86,25,"I=0.1, ""mixed"" constant",O5,Uncertain,K17,,,"quinoline, 6-methyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6705,CSc1c(C)ccc2cccnc12,"InChI=1S/C11H11NS/c1-8-5-6-9-4-3-7-12-10(9)11(8)13-2/h3-7H,1-2H3",pKaH1,5.57,25,"I=0.1, ""mixed"" constant",O5,Uncertain,K17,,,"quinoline, 7-methyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6706,C[Se]c1cccc2cccnc12,"InChI=1S/C10H9NSe/c1-12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3",pKaH1,3.26,25,I=0.1(NaClO4),O5,Uncertain,S21,,,"quinoline, 8-methylseleno-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+1, -perrin_supp6707,CS(=O)c1ccc2ccccc2n1,"InChI=1S/C10H9NOS/c1-13(12)10-7-6-8-4-2-3-5-9(8)11-10/h2-7H,1H3",pKaH1,-0.27,20,C=1.5x10-5M. Ho scale,O6,Uncertain,B23,,,"quinoline, 2-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6708,CS(=O)c1ccnc2ccccc12,"InChI=1S/C10H9NOS/c1-13(12)10-6-7-11-9-5-3-2-4-8(9)10/h2-7H,1H3",pKaH1,2.88,20,"C=2.5x10-5M, I=0.01",O5,Approximate,B23,,,"quinoline, 4-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6709,CS(=O)(=O)c1ccc2ccccc2n1,"InChI=1S/C10H9NO2S/c1-14(12,13)10-7-6-8-4-2-3-5-9(8)11-10/h2-7H,1H3",pKaH1,-1.53,20,"C=5x10-5M, I=0.01",O6,Uncertain,B22,,,"quinoline, 2-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6710,CS(=O)(=O)c1ccnc2ccccc12,"InChI=1S/C10H9NO2S/c1-14(12,13)10-6-7-11-9-5-3-2-4-8(9)10/h2-7H,1H3",pKaH1,1.57,20,"C=3x10-5M,-in aq. HCl solutions, Ho scale",O6,Approximate,B22,,,"quinoline, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6711,CSc1cccc2cccnc12,"InChI=1S/C10H9NS/c1-12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3",pKaH1,3.5,25,"I=0.1, ""mixed"" constant",O5,Uncertain,K17,,,"quinoline, 8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6711,CSc1cccc2cccnc12,"InChI=1S/C10H9NS/c1-12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3",pKaH1,3.53,25,I=0.1(NaClO4),O5,Uncertain,S21,,,"quinoline, 8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+1, -perrin_supp6712,CSc1cccc2ccc(-c3ccccc3)nc12,"InChI=1S/C16H13NS/c1-18-15-9-5-8-13-10-11-14(17-16(13)15)12-6-3-2-4-7-12/h2-11H,1H3",pKaH1,2.11,25,"I=0.1, ""mixed"" constant, 1.6% CH3OH",O5,Uncertain,K17,,,"quinoline, 8-methylthio-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6713,CSc1ccc(S(=O)(=O)O)c2cccnc12,"InChI=1S/C10H9NO3S2/c1-15-8-4-5-9(16(12,13)14)7-3-2-6-11-10(7)8/h2-6H,1H3,(H,12,13,14)",pKaH1,2.16,,,O,,B4,,,"quinoline, 8-methylthio-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6714,[SeH]c1cccc2cccnc12,"InChI=1S/C9H7NSe/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,-0.08,25,I=0.1(NaClO4) for K2,"O5, O6",Uncertain,S21,,,"quinoline, 8-selenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+1, -perrin_supp6714,[SeH]c1cccc2cccnc12,"InChI=1S/C9H7NSe/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,8.75,25,I=0.1(NaClO4) for K2,"O5, O6",Uncertain,S21,,,"quinoline, 8-selenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25+1, -perrin_supp6715,Sc1cccc2c1NCCC2,"InChI=1S/C9H11NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2",pKaH1,3.38,,,,,S57,,,"quinoline, 1,2,3,4-tetrahydro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6715,Sc1cccc2c1NCCC2,"InChI=1S/C9H11NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2",pKa1,6.63,,,,,S57,,,"quinoline, 1,2,3,4-tetrahydro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6717,[O-][n+]1cccc2cccc(O)c21,"InChI=1S/C9H7NO2/c11-8-5-1-3-7-4-2-6-10(12)9(7)8/h1-6,11H",pKaH1,1.31,25,"I=1(NaClO4), concentration constant, Ka=0.0486",E3bg,Approximate,A31,,,"quinoline 1-oxide, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6717a,CC1CC2CCN1C(C)(C)C2,"InChI=1S/C10H19N/c1-8-6-9-4-5-11(8)10(2,3)7-9/h8-9H,4-7H2,1-3H3",pKaH1,11.3,22,,E3dg,Uncertain,P47,,,"quinuclidine, exo-2,2,6-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6718,c1ccc2nocc2c1,InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H,pKaH1,-2.22,20,,O6,Uncertain,A44,,,Anthranil,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6719,Cc1cccc2noc(C)c12,"InChI=1S/C9H9NO/c1-6-4-3-5-8-9(6)7(2)11-10-8/h3-5H,1-2H3",pKaH1,-1.22,20,,O6,Uncertain,A44,,,"anthranil, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6720,Cc1onc2ccccc12,"InChI=1S/C8H7NO/c1-6-7-4-2-3-5-8(7)9-10-6/h2-5H,1H3",pKaH1,-1.24,20,,O6,Uncertain,A44,,,"anthranil, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6721,O=C1NC2CCC1CC2,"InChI=1S/C7H11NO/c9-7-5-1-3-6(8-7)4-2-5/h5-6H,1-4H2,(H,8,9)",pKaH1,0.5,22,Extrapolation from results in glacial acetic acid,E,Very uncertain,P47,,,"2-Azabicyclo[2,2,2]-octanone-3",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6722,CN1C(=O)C2CCC1CC2,"InChI=1S/C8H13NO/c1-9-7-4-2-6(3-5-7)8(9)10/h6-7H,2-5H2,1H3",pKaH1,1,22,Extrapolation from results in glacial acetic acid,E,Very uncertain,P47,,,"2-Azabicyclo[2,2,2]-octanone-3, 2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6723,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,5.52,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",E3bg,Uncertain,R1,,,Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,aqueous ethanol -perrin_supp6724,Brc1cccc2[nH]cnc12,"InChI=1S/C7H5BrN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,4.7,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",E3bg,Uncertain,R1,,,"benzimidazole, 4(7)-bromo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,aqueous ethanol -perrin_supp6725,Brc1ccc2[nH]cnc2c1,"InChI=1S/C7H5BrN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,4.66,25,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",O5,Approximate,W3,,,"benzimidazole, 5(6)-bromo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,aqueous ethanol -perrin_supp6725,Brc1ccc2[nH]cnc2c1,"InChI=1S/C7H5BrN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKa1,12.02,25,"H- function, aq. NaOH solutions",O7,Approximate,W2,,,"benzimidazole, 5(6)-bromo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,,NaOH -perrin_supp6725,Brc1ccc2[nH]cnc2c1,"InChI=1S/C7H5BrN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,4.89,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",E3bg,Uncertain,R1,,,"benzimidazole, 5(6)-bromo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,aqueous ethanol -perrin_supp6726,Clc1cccc2[nH]cnc12,"InChI=1S/C7H5ClN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,4.73,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",E3bg,Uncertain,R1,,,"benzimidazole, 4(7)-chloro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,aqueous ethanol -perrin_supp6727,Clc1ccc2[nH]cnc2c1,"InChI=1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,4.7,25,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",O5,Approximate,W3,,,"benzimidazole, 5(6)-chloro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,aqueous ethanol -perrin_supp6727,Clc1ccc2[nH]cnc2c1,"InChI=1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKa1,12.07,25,"H- function, aq. NaOH solutions",O7,Approximate,W2,,,"benzimidazole, 5(6)-chloro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,,NaOH -perrin_supp6727,Clc1ccc2[nH]cnc2c1,"InChI=1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,4.98,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",E3bg,Uncertain,R1,,,"benzimidazole, 5(6)-chloro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,aqueous ethanol -perrin_supp6728,Fc1cccc2[nH]cnc12,"InChI=1S/C7H5FN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,4.8,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",E3bg,Uncertain,R1,,,"benzimidazole, 4(7)-fluoro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,aqueous ethanol -perrin_supp6728,Fc1cccc2[nH]cnc12,"InChI=1S/C7H5FN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,4.4,not_stated,In water,E3bg,Uncertain,R1,,,"benzimidazole, 4(7)-fluoro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6729,Fc1ccc2[nH]cnc2c1,"InChI=1S/C7H5FN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,4.92,25,In water,O5,Approximate,W3,,,"benzimidazole, 5(6)-fluoro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6729,Fc1ccc2[nH]cnc2c1,"InChI=1S/C7H5FN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKa1,12.33,25,"H- function, aq. NaOH solutions",O7,Approximate,W2,,,"benzimidazole, 5(6)-fluoro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,,NaOH -perrin_supp6729,Fc1ccc2[nH]cnc2c1,"InChI=1S/C7H5FN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,5.21,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",E3bg,Uncertain,R1,,,"benzimidazole, 5(6)-fluoro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,aqueous ethanol -perrin_supp6729,Fc1ccc2[nH]cnc2c1,"InChI=1S/C7H5FN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,5.11,not_stated,In water,E3bg,Uncertain,R1,,,"benzimidazole, 5(6)-fluoro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6730,Ic1cccc2[nH]cnc12,"InChI=1S/C7H5IN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,4.75,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",E3bg,Uncertain,R1,,,"benzimidazole, 4(7)-iodo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,aqueous ethanol -perrin_supp6731,Ic1ccc2[nH]cnc2c1,"InChI=1S/C7H5IN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,5.03,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",E3bg,Uncertain,R1,,,"benzimidazole, 5(6)-iodo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,aqueous ethanol -perrin_supp6732,Cc1ccc2[nH]cnc2c1,"InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)",pKaH1,5.78,25,"H- function, aq. NaOH solutions",O5,Approximate,W3,,,"benzimidazole, 5(6)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,NaOH -perrin_supp6732,Cc1ccc2[nH]cnc2c1,"InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)",pKa1,13,25,"H- function, aq. NaOH solutions",O7,Approximate,W2,,,"benzimidazole, 5(6)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,,NaOH -perrin_supp6733,O=[N+]([O-])c1ccc2[nH]cnc2c1,"InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)",pKaH1,3.42,25,"H- function, aq. NaOH solutions",O5,Approximate,W3,,,"benzimidazole, 5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,NaOH -perrin_supp6733,O=[N+]([O-])c1ccc2[nH]cnc2c1,"InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)",pKa1,10.86,25,"H- function, aq. NaOH solutions",O7,Approximate,W2,,,"benzimidazole, 5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,,NaOH -perrin_supp6734,FC(F)(F)c1ccc2[nH]cnc2c1,"InChI=1S/C8H5F3N2/c9-8(10,11)5-1-2-6-7(3-5)13-4-12-6/h1-4H,(H,12,13)",pKaH1,4.22,25,"H- function, aq. NaOH solutions",O5,Approximate,W3,,,"benzimidazole, 5(6)-trifluoromethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,NaOH -perrin_supp6734,FC(F)(F)c1ccc2[nH]cnc2c1,"InChI=1S/C8H5F3N2/c9-8(10,11)5-1-2-6-7(3-5)13-4-12-6/h1-4H,(H,12,13)",pKa1,11.72,25,"H- function, aq. NaOH solutions",O7,Approximate,W2,,,"benzimidazole, 5(6)-trifluoromethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,,NaOH -perrin_supp6735,c1ccc(-c2cc3cccc-3on2)cc1,InChI=1S/C13H9NO/c1-2-5-10(6-3-1)12-9-11-7-4-8-13(11)15-14-12/h1-9H,pKaH1,-4.31,,,O,,S42,,,"4,5-Benzisoxazole, 3-phenyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp6736,c1ccc2c(c1)CNCCCN2,"InChI=1S/C10H14N2/c1-2-5-10-9(4-1)8-11-6-3-7-12-10/h1-2,4-5,11-12H,3,6-8H2",pKaH1,9.6,15,,,,S33,,,"benzo[b][1,5]diazocine, 1,2,3,4,5,6-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,15-20, -perrin_supp6736,c1ccc2c(c1)CNCCCN2,"InChI=1S/C10H14N2/c1-2-5-10-9(4-1)8-11-6-3-7-12-10/h1-2,4-5,11-12H,3,6-8H2",pKaH2,3.6,15,,,,S33,,,"benzo[b][1,5]diazocine, 1,2,3,4,5,6-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,15-20, -perrin_supp6737,ClCCN(CCCl)Cc1cc(Cl)cc2c1OCOC2,"InChI=1S/C13H16Cl3NO2/c14-1-3-17(4-2-15)7-10-5-12(16)6-11-8-18-9-19-13(10)11/h5-6H,1-4,7-9H2",pKaH1,3.55,,,,,R5,,,"1,3-Benzodioxan, 6-chloro-8-N,N-bis(2-chloroethyl)aminomethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6738,OCCN(CCO)Cc1cc(Cl)cc2c1OCOC2,"InChI=1S/C13H18ClNO4/c14-12-5-10(7-15(1-3-16)2-4-17)13-11(6-12)8-18-9-19-13/h5-6,16-17H,1-4,7-9H2",pKaH1,6.9,,,,,R5,,,"1,3-Benzodioxan, 6-chloro-8-N,N-bis(2-hydroxyethyl)aminomethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6739,C1NCC2CNCC1C2,"InChI=1S/C7H14N2/c1-6-2-8-4-7(1)5-9-3-6/h6-9H,1-5H2",pKaH1,11.29,,"no details Entries 2180, 2181, 2182 are wrongly labelled. They should read 9-keto-1,5-diphenyl-, 3,7-di(1-hydroxy-2-phenyl)ethyl-9-keto-1,5-diphenyl-, and 9-keto-3,7-dimethyl-1,5-diphenyl-bispidine respectively",,Uncertain,B66,,,Bispidine,"['chemaxon_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, -perrin_supp6739,C1NCC2CNCC1C2,"InChI=1S/C7H14N2/c1-6-2-8-4-7(1)5-9-3-6/h6-9H,1-5H2",pKaH2,5.75,,"no details Entries 2180, 2181, 2182 are wrongly labelled. They should read 9-keto-1,5-diphenyl-, 3,7-di(1-hydroxy-2-phenyl)ethyl-9-keto-1,5-diphenyl-, and 9-keto-3,7-dimethyl-1,5-diphenyl-bispidine respectively",,Uncertain,B66,,,Bispidine,"['chemaxon_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, -perrin_supp6740,Cn1ncc(=O)c2ccccc21,"InChI=1S/C9H8N2O/c1-11-8-5-3-2-4-7(8)9(12)6-10-11/h2-6H,1H3",pKaH1,-0.29,20,"C=2x10-5M, Ho scale The entry 2192 is for the anhydro-base of 4-hydroxy-2-methylcinnolinium hydroxide: see ref. B88",O6,Uncertain,B16,,,"cinnoline, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6741,Cn1ncc(=S)c2ccccc21,"InChI=1S/C9H8N2S/c1-11-8-5-3-2-4-7(8)9(12)6-10-11/h2-6H,1H3",pKaH1,-1.29,20,"C=2x10-5M, Ho scale The entry 2193 is for the anhydro-base of 4-mercapto-2-methylcinnolinium hydroxide: see ref. B88",O6,Uncertain,B16,,,"cinnoline, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6742,c1n[nH]c2c1CCCCC2,"InChI=1S/C8H12N2/c1-2-4-7-6-9-10-8(7)5-3-1/h6H,1-5H2,(H,9,10)",pKaH1,3.96,20,,E3bg,Approximate,E16,,,"cycloheptapyrazole, 1(2),4,5,6,7-hexahydro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6743,Cc1n[nH]c2c1CCCCC2,"InChI=1S/C9H14N2/c1-7-8-5-3-2-4-6-9(8)11-10-7/h2-6H2,1H3,(H,10,11)",pKaH1,4.57,20,,E3bg,Approximate,E16,,,"cycloheptapyrazole, 1(2),4,5,6,7-hexahydro-3-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6744,c1n[nH]c2c1CCC2,"InChI=1S/C6H8N2/c1-2-5-4-7-8-6(5)3-1/h4H,1-3H2,(H,7,8)",pKaH1,3.61,20,,E3bg,Approximate,E16,,,"cycloheptapyrazole, 1(2),4,5,6-tetrahydro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6746,c1ccn2ccnc2c1,InChI=1S/C7H6N2/c1-2-5-9-6-4-8-7(9)3-1/h1-6H,pKaH1,6.79,20,"C=10-4M, I=0.01",O5,Approximate,A41,,,"1,3a-Diazaindene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6747,Cc1ccnc2[nH]ccc12,"InChI=1S/C8H8N2/c1-6-2-4-9-8-7(6)3-5-10-8/h2-5H,1H3,(H,9,10)",pKaH1,5.18,20,,O5,Approximate,A24,,,"1,7-Diazaindene, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6748,Cc1cnc2[nH]ccc2c1,"InChI=1S/C8H8N2/c1-6-4-7-2-3-9-8(7)10-5-6/h2-5H,1H3,(H,9,10)",pKaH1,4.86,20,,O5,Approximate,A24,,,"1,7-Diazaindene, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6749,Cc1ccc2cc[nH]c2n1,"InChI=1S/C8H8N2/c1-6-2-3-7-4-5-9-8(7)10-6/h2-5H,1H3,(H,9,10)",pKaH1,5.13,20,,O5,Approximate,A24,,,"1,7-Diazaindene, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6750,c1ccn2nccc2c1,InChI=1S/C7H6N2/c1-2-6-9-7(3-1)4-5-8-9/h1-6H,pKaH1,1.43,20,"C=2.10-5M, Ho scale, aq. HCl solutions",O6,Approximate,A41,,,"1,7a-Diazaindene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6751,c1ccn2cncc2c1,InChI=1S/C7H6N2/c1-2-4-9-6-8-5-7(9)3-1/h1-6H,pKaH1,5.54,20,"C=3.10-4M, I=0.01",O5,Approximate,A41,,,"2,3a-Diazaindene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6751a,Cn1cc2ccncc2c1,"InChI=1S/C8H8N2/c1-10-5-7-2-3-9-4-8(7)6-10/h2-6H,1H3",pKaH1,8.67,,I=0.01,O5,Approximate,A42a,,,"2,5-Diazaindene, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6752,Cc1c(C#N)c(O)nc2c1CCO2,"InChI=1S/C9H8N2O2/c1-5-6-2-3-13-9(6)11-8(12)7(5)4-10/h2-3H2,1H3,(H,11,12)",pKaH1,-1.9,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45c,,,"furo[2,3-b]pyridine, 5-cyano-2,3-dihydro-6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6752,Cc1c(C#N)c(O)nc2c1CCO2,"InChI=1S/C9H8N2O2/c1-5-6-2-3-13-9(6)11-8(12)7(5)4-10/h2-3H2,1H3,(H,11,12)",pKa1,6.19,20,"C=10-4M, I=0.01",O5,Approximate,S45c,,,"furo[2,3-b]pyridine, 5-cyano-2,3-dihydro-6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6753,COc1nc2c(c(C)c1C#N)CCO2,"InChI=1S/C10H10N2O2/c1-6-7-3-4-14-10(7)12-9(13-2)8(6)5-11/h3-4H2,1-2H3",pKaH1,-2.39,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45c,,,"furo[2,3-b]pyridine, 5-cyano-2,3-dihydro-6-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6754,Cc1c2c(n(C)c(=O)c1C#N)OCC2,"InChI=1S/C10H10N2O2/c1-6-7-3-4-14-10(7)12(2)9(13)8(6)5-11/h3-4H2,1-2H3",pKaH1,-2.66,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45c,,,"furo[2,3-b]pyridine, 5-cyano-2,3,6,7-tetrahydro-4,7-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6755,Cc1cc(O)nc2c1CCO2,"InChI=1S/C8H9NO2/c1-5-4-7(10)9-8-6(5)2-3-11-8/h4H,2-3H2,1H3,(H,9,10)",pKaH1,1.95,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45a,,,"furo[2,3-b]pyridine, 2,3-dihydro-6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6755,Cc1cc(O)nc2c1CCO2,"InChI=1S/C8H9NO2/c1-5-4-7(10)9-8-6(5)2-3-11-8/h4H,2-3H2,1H3,(H,9,10)",pKa1,8.92,20,"C=10-4M, I=0.01 pk values of tautomeric forms are also given",O5,Approximate,S45a,,,"furo[2,3-b]pyridine, 2,3-dihydro-6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6756,COc1cc(C)c2c(n1)OCC2,"InChI=1S/C9H11NO2/c1-6-5-8(11-2)10-9-7(6)3-4-12-9/h5H,3-4H2,1-2H3",pKaH1,1.85,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45a,,,"furo[2,3-b]pyridine, 2,3-dihydro-6-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6757,Cc1cc(=O)n(C)c2c1CCO2,"InChI=1S/C9H11NO2/c1-6-5-8(11)10(2)9-7(6)3-4-12-9/h5H,3-4H2,1-2H3",pKaH1,1.52,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O2,Approximate,S45a,,,"furo[2,3-b]pyridine, 2,3,6,7-tetrahydro-4,7-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6758,Oc1occ2c1CCCN2,"InChI=1S/C7H9NO2/c9-7-5-2-1-3-8-6(5)4-10-7/h4,8-9H,1-3H2",pKaH1,0.5,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45b,,,"furo[3,4-b]pyridine, 1,3-dihydro-5-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6758,Oc1occ2c1CCCN2,"InChI=1S/C7H9NO2/c9-7-5-2-1-3-8-6(5)4-10-7/h4,8-9H,1-3H2",pKa1,9.85,20,"C=10-4M, I=0.01",O5,Approximate,S45b,,,"furo[3,4-b]pyridine, 1,3-dihydro-5-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp6759,COc1occ2c1CCCN2,"InChI=1S/C8H11NO2/c1-10-8-6-3-2-4-9-7(6)5-11-8/h5,9H,2-4H2,1H3",pKaH1,1.56,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45b,,,"furo[3,4-b]pyridine, 1,3-dihydro-5-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6760,CC1CCNC2=COC(=O)C21,"InChI=1S/C8H11NO2/c1-5-2-3-9-6-4-11-8(10)7(5)6/h4-5,7,9H,2-3H2,1H3",pKaH1,0.01,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45b,,,"furo[3,4-b]pyridine, 1,3,4,5-tetrahydro-4-methyl-5-oxo-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6761,c1ccc2[nH]ncc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)",pKaH1,1.32,20,,O6,Approximate,G19,,,1H-Indazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6762,c1n[nH]c2c1CCCC2,"InChI=1S/C7H10N2/c1-2-4-7-6(3-1)5-8-9-7/h5H,1-4H2,(H,8,9)",pKaH1,4.01,20,,E3bg,Approximate,E16,,,"indazole, 4,5,6,7-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6763,Cc1n[nH]c2c1CCCC2,"InChI=1S/C8H12N2/c1-6-7-4-2-3-5-8(7)10-9-6/h2-5H2,1H3,(H,9,10)",pKaH1,4.65,20,,E3bg,Approximate,E16,,,"indazole, 4,5,6,7-tetrahydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6764b,N1CCC[C@@H]2NCCC[C@@H]12,"InChI=1S/C8H16N2/c1-3-7-8(9-5-1)4-2-6-10-7/h7-10H,1-6H2/t7-,8+",pKaH1,10.16,20,C=0.05M,E3bg,Approximate,A42,,,"1,5-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6764b,N1CCC[C@@H]2NCCC[C@@H]12,"InChI=1S/C8H16N2/c1-3-7-8(9-5-1)4-2-6-10-7/h7-10H,1-6H2/t7-,8+",pKaH2,6.86,20,C=0.05M,E3bg,Approximate,A42,,,"1,5-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6764a,N1CCC[C@@H]2NCCC[C@H]12,"InChI=1S/C8H16N2/c1-3-7-8(9-5-1)4-2-6-10-7/h7-10H,1-6H2/t7-,8-/m0/s1",pKaH1,10.31,20,C=0.05M,E3bg,Approximate,A42,,,"1,5-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6764a,N1CCC[C@@H]2NCCC[C@H]12,"InChI=1S/C8H16N2/c1-3-7-8(9-5-1)4-2-6-10-7/h7-10H,1-6H2/t7-,8-/m0/s1",pKaH2,6.65,20,C=0.05M,E3bg,Approximate,A42,,,"1,5-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6765,O=[N+]([O-])c1cnc2cccnc2c1,InChI=1S/C8H5N3O2/c12-11(13)6-4-8-7(10-5-6)2-1-3-9-8/h1-5H,pKaH1,0.63,20,,O6,Approximate,A12,,,"1,5-Naphthyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6766,c1cnc2c(c1)NCCC2,"InChI=1S/C8H10N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1,3,5,10H,2,4,6H2",pKaH1,6.96,20,"C=5x10-5M, - I=0.01",O5,Approximate,A42,,,"1,5-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6766,c1cnc2c(c1)NCCC2,"InChI=1S/C8H10N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1,3,5,10H,2,4,6H2",pKaH2,-1.35,20,C=5x10-5M. - Ho scale,O6,Uncertain,A42,,,"1,5-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6767b,N1CCC[C@@H]2CNCC[C@@H]12,"InChI=1S/C8H16N2/c1-2-7-6-9-5-3-8(7)10-4-1/h7-10H,1-6H2/t7-,8-/m1/s1",pKaH1,10.68,20,C=0.1M,E3bg,Approximate,A42,,,"1,6-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6767b,N1CCC[C@@H]2CNCC[C@@H]12,"InChI=1S/C8H16N2/c1-2-7-6-9-5-3-8(7)10-4-1/h7-10H,1-6H2/t7-,8-/m1/s1",pKaH2,8.18,20,C=0.1M,E3bg,Approximate,A42,,,"1,6-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6768,O=[N+]([O-])c1cnc2ccncc2c1,InChI=1S/C8H5N3O2/c12-11(13)7-3-6-4-9-2-1-8(6)10-5-7/h1-5H,pKaH1,2.27,20,equilibrium pK value; cation covalently hydrated,O5,Approximate,A12,,,"1,6-Naphthyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6769,O=[N+]([O-])c1cncc2cccnc12,InChI=1S/C8H5N3O2/c12-11(13)7-5-9-4-6-2-1-3-10-8(6)7/h1-5H,pKaH1,2.54,20,equilibrium pK value; cation covalently hydrated,O5,Approximate,A12,,,"1,6-Naphthyridine, 8-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6770,c1cc2c(cn1)CCCN2,"InChI=1S/C8H10N2/c1-2-7-6-9-5-3-8(7)10-4-1/h3,5-6,10H,1-2,4H2",pKaH1,10.19,20,"C=2x10-5M, I=0.01",O5,Approximate,A42,,,"1,6-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6771,C1CNC2CNCCC2C1,"InChI=1S/C8H16N2/c1-2-7-3-5-9-6-8(7)10-4-1/h7-10H,1-6H2",pKaH1,10.16,20,"C=0.1M, trans-isomer",E3bg,Approximate,A42,,,"1,7-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6771,C1CNC2CNCCC2C1,"InChI=1S/C8H16N2/c1-2-7-3-5-9-6-8(7)10-4-1/h7-10H,1-6H2",pKaH2,7.07,20,"C=0.1M, trans-isomer",E3bg,Approximate,A42,,,"1,7-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6772,c1cc2c(cn1)NCCC2,"InChI=1S/C8H10N2/c1-2-7-3-5-9-6-8(7)10-4-1/h3,5-6,10H,1-2,4H2",pKaH1,7.08,20,"C=10-5M, I=0.01",O5,Approximate,A42,,,"1,7-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6772,c1cc2c(cn1)NCCC2,"InChI=1S/C8H10N2/c1-2-7-3-5-9-6-8(7)10-4-1/h3,5-6,10H,1-2,4H2",pKaH2,-1.35,20,"C=10-5M, Ho scale",O6,Uncertain,A42,,,"1,7-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6773,c1cnc2c(c1)CCNC2,"InChI=1S/C8H10N2/c1-2-7-3-5-9-6-8(7)10-4-1/h1-2,4,9H,3,5-6H2",pKaH1,8.56,20,"C=3x10-4M, I=0.01",O5,Approximate,A42,,,"1,7-Naphthyridine, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6773,c1cnc2c(c1)CCNC2,"InChI=1S/C8H10N2/c1-2-7-3-5-9-6-8(7)10-4-1/h1-2,4,9H,3,5-6H2",pKaH2,2.48,20,"C=3x10-4M, I=0.01",O5,Approximate,A42,,,"1,7-Naphthyridine, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6774,C1CNC2NCCCC2C1,"InChI=1S/C8H16N2/c1-3-7-4-2-6-10-8(7)9-5-1/h7-10H,1-6H2",pKaH1,9.36,20,"C=0.01M, trans-isomer",E3bg,Approximate,A42,,,"1,8-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6774,C1CNC2NCCCC2C1,"InChI=1S/C8H16N2/c1-3-7-4-2-6-10-8(7)9-5-1/h7-10H,1-6H2",pKaH2,4.82,20,"C=0.01M, trans-isomer",E3bg,Approximate,A42,,,"1,8-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6775,c1cnc2c(c1)CCCN2,"InChI=1S/C8H10N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1,3,5H,2,4,6H2,(H,9,10)",pKaH1,7.61,20,"C=6x10-5M, I=0.01",O5,Approximate,A42,,,"1,8-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6776,NNc1nncc2ccccc12,"InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)",pKaH1,7.25,22,I=0.1(KCl),E3bg,Uncertain,F1,,,"phthalazine, 1-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,22+2, -perrin_supp6776,NNc1nncc2ccccc12,"InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)",pKaH2,2.9,22,I=0.1(KCl),E3bg,Uncertain,F1,,,"phthalazine, 1-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,22+2, -perrin_supp6776,NNc1nncc2ccccc12,"InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)",pKb,6.9,,I=0.1(KCl),E,,E25,,,"phthalazine, 1-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,B,, -perrin_supp6777,Cc1cc(O)nc2c1CCCO2,"InChI=1S/C9H11NO2/c1-6-5-8(11)10-9-7(6)3-2-4-12-9/h5H,2-4H2,1H3,(H,10,11)",pKaH1,1.94,20,"C=10-4m, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45a,,,"pyrano[2,3-b]pyridine, 3,4-dihydro-7-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6777,Cc1cc(O)nc2c1CCCO2,"InChI=1S/C9H11NO2/c1-6-5-8(11)10-9-7(6)3-2-4-12-9/h5H,2-4H2,1H3,(H,10,11)",pKa1,10.17,20,"C=10-4M, I=0.01",O5,Approximate,S45a,,,"pyrano[2,3-b]pyridine, 3,4-dihydro-7-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6778,COc1cc(C)c2c(n1)OCCC2,"InChI=1S/C10H13NO2/c1-7-6-9(12-2)11-10-8(7)4-3-5-13-10/h6H,3-5H2,1-2H3",pKaH1,3.04,20,"C=10-4M, I=0.01",O5,Approximate,S45a,,,"pyrano[2,3-b]pyridine, 3,4-dihydro-7-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6779,Cc1cc(=O)n(C)c2c1CCCO2,"InChI=1S/C10H13NO2/c1-7-6-9(12)11(2)10-8(7)4-3-5-13-10/h6H,3-5H2,1-2H3",pKaH1,1.65,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45a,,,"pyrano[2,3-b]pyridine, 3,4,7,8-tetrahydro-5,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6780,O=C1CC(=O)N2CCCCC2=N1,InChI=1S/C8H10N2O2/c11-7-5-8(12)10-4-2-1-3-6(10)9-7/h1-5H2,pKaH1,-0.24,23,,O6,Uncertain,K13,,,"pyrido[1,2-a]pyrimidine-2,4-dione, 6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, -perrin_supp6780,O=C1CC(=O)N2CCCCC2=N1,InChI=1S/C8H10N2O2/c11-7-5-8(12)10-4-2-1-3-6(10)9-7/h1-5H2,pKa1,7.07,23,,O5,Uncertain,K13,,,"pyrido[1,2-a]pyrimidine-2,4-dione, 6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,23+1, -perrin_supp6782,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH1,2.01,4.3,"true pK, from rapid-reaction measurements",O6,Approximate,B112,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6782,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH1,1.97,12.1,"true pK, from rapid-reaction measurements",O6,Approximate,B112,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6782,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH1,1.95,20,"true pK, from rapid-reaction measurements",O6,Approximate,B112,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6782,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH1,1.94,29.5,"true pK, from rapid-reaction measurements",O6,Approximate,B112,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6782,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH1(eq),3.89,4.3,"equilibrium pK, cation covalently hydrated, I=0.01",O5,Approximate,B112,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6782,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH1(eq),3.66,12.1,"equilibrium pK, cation covalently hydrated, I=0.01",O5,Approximate,B112,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6782,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH1(eq),3.43,29.5,"equilibrium pK, cation covalently hydrated, I=0.01",O5,Approximate,B112,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6782,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH2,-4.51,20,in aq. H2SO4 solutions,O6,Uncertain,B70,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp6783,Nc1ncc2ccccc2n1,"InChI=1S/C8H7N3/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,10,11)",pKaH1,4.81,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6784,COc1cccc2nc(N)ncc12,"InChI=1S/C9H9N3O/c1-13-8-4-2-3-7-6(8)5-11-9(10)12-7/h2-5H,1H3,(H2,10,11,12)",pKaH1,4.83,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 2-amino-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6785,COc1ccc2nc(N)ncc2c1,"InChI=1S/C9H9N3O/c1-13-7-2-3-8-6(4-7)5-11-9(10)12-8/h2-5H,1H3,(H2,10,11,12)",pKaH1,4.72,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6786,COc1ccc2cnc(N)nc2c1,"InChI=1S/C9H9N3O/c1-13-7-3-2-6-5-11-9(10)12-8(6)4-7/h2-5H,1H3,(H2,10,11,12)",pKaH1,5.01,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 2-amino-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6787,COc1cccc2cnc(N)nc12,"InChI=1S/C9H9N3O/c1-13-7-4-2-3-6-5-11-9(10)12-8(6)7/h2-5H,1H3,(H2,10,11,12)",pKaH1,4.58,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 2-amino-8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6788,Cc1nc(N)nc2ccccc12,"InChI=1S/C9H9N3/c1-6-7-4-2-3-5-8(7)12-9(10)11-6/h2-5H,1H3,(H2,10,11,12)",pKaH1,5.31,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6789,CC(C)(C)c1ncc2ccccc2n1,"InChI=1S/C12H14N2/c1-12(2,3)11-13-8-9-6-4-5-7-10(9)14-11/h4-8H,1-3H3",pKaH1,4.12,20,"I=0.01, cation equilibrium pK, covalently hydrated",O5,Approximate,A45,,,"quinazoline, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6790,CC(C)(C)c1ncnc2ccccc12,"InChI=1S/C12H14N2/c1-12(2,3)11-9-6-4-5-7-10(9)13-8-14-11/h4-8H,1-3H3",pKaH1,9.34,20,C=0.005M,E3bg,Approximate,A44,,,"quinazoline, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6791,CC(C)(C)C1=Nc2ccccc2C(O)N1,"InChI=1S/C12H16N2O/c1-12(2,3)11-13-9-7-5-4-6-8(9)10(15)14-11/h4-7,10,15H,1-3H3,(H,13,14)",pKaH1,8.38,4,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 2-t-butylquinazoline",O5,Approximate,A46,,,"quinazoline, 2-t-butyl-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6792,Cc1nc(C(C)(C)C)nc2ccccc12,"InChI=1S/C13H16N2/c1-9-10-7-5-6-8-11(10)15-12(14-9)13(2,3)4/h5-8H,1-4H3",pKaH1,3.82,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 2-t-butyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6793,NC(=O)c1ncc2ccccc2n1,"InChI=1S/C9H7N3O/c10-8(13)9-11-5-6-3-1-2-4-7(6)12-9/h1-5H,(H2,10,13)",pKaH1,0.53,20,pK of “anhydrous” species,,,B47,,,"quinazoline, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6794,NC(=O)c1ncnc2ccccc12,"InChI=1S/C9H7N3O/c10-9(13)8-6-3-1-2-4-7(6)11-5-12-8/h1-5H,(H2,10,13)",pKaH1,0.5,20,"true pK, from rapid reaction measurements",O6,Approximate,B112,,,"quinazoline, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6794,NC(=O)c1ncnc2ccccc12,"InChI=1S/C9H7N3O/c10-9(13)8-6-3-1-2-4-7(6)11-5-12-8/h1-5H,(H2,10,13)",pKaH1(eq),3.35,20,"equilibrium pK, cation covalently hydrated",O5,Approximate,B112,,,"quinazoline, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6795,NC(=O)C1(O)NC=Nc2ccccc21,"InChI=1S/C9H9N3O2/c10-8(13)9(14)6-3-1-2-4-7(6)11-5-12-9/h1-5,14H,(H2,10,13)(H,11,12)",pKaH1,6.88,20,"I=0.01, rapid-flow - method, neutral molecule reverts quickly to 4-carbamoylquinazoline",O5,Approximate,A46,,,"quinazoline, 4-carbamoyl-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6796,CC1=Nc2ccc(C)cc2C(O)(C(N)=O)N1,"InChI=1S/C11H13N3O2/c1-6-3-4-9-8(5-6)11(16,10(12)15)14-7(2)13-9/h3-5,16H,1-2H3,(H2,12,15)(H,13,14)",pKaH1,7.77,20,"I=0.01, rapid-flow - method, neutral molecule reverts quickly to 4-carbamoyl-2,6-dimethylquinazoline",O5,Approximate,A46,,,"quinazoline, 4-carbamoyl-3,4-dihydro-4-hydroxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6797,CC1=Nc2ccccc2C(O)(C(N)=O)N1,"InChI=1S/C10H11N3O2/c1-6-12-8-5-3-2-4-7(8)10(15,13-6)9(11)14/h2-5,15H,1H3,(H2,11,14)(H,12,13)",pKaH1,7.57,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 4-carbamoyl-2-methylquinazoline -",O5,Approximate,A46,,,"quinazoline, 4-carbamoyl-3,4-dihydro-4-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6798,Cc1ccc2nc(C)nc(C(N)=O)c2c1,"InChI=1S/C11H11N3O/c1-6-3-4-9-8(5-6)10(11(12)15)14-7(2)13-9/h3-5H,1-2H3,(H2,12,15)",pKaH1,1.79,20,"true pK, from rapid-reaction measurements equilibrium pK, cation covalently hydrated",O6,Approximate,B112,,,"quinazoline, 4-carbamoyl-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6798,Cc1ccc2nc(C)nc(C(N)=O)c2c1,"InChI=1S/C11H11N3O/c1-6-3-4-9-8(5-6)10(11(12)15)14-7(2)13-9/h3-5H,1-2H3,(H2,12,15)",pKaH1,4.16,20,"true pK, from rapid-reaction measurements equilibrium pK, cation covalently hydrated",O5,Approximate,B112,,,"quinazoline, 4-carbamoyl-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6799,CC1=Nc2ccc(F)cc2C(O)(C(N)=O)N1,"InChI=1S/C10H10FN3O2/c1-5-13-8-3-2-6(11)4-7(8)10(16,14-5)9(12)15/h2-4,16H,1H3,(H2,12,15)(H,13,14)",pKaH1,7.13,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 4-carbamoyl-6-fluoro-2-methylquinazoline",O5,Approximate,A46,,,"quinazoline, 4-carbamoyl-6-fluoro-3,4-dihydro-4-hydroxy 2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6800,Cc1nc(C(N)=O)c2cc(F)ccc2n1,"InChI=1S/C10H8FN3O/c1-5-13-8-3-2-6(11)4-7(8)9(14-5)10(12)15/h2-4H,1H3,(H2,12,15)",pKaH1,1.03,20,"true pK, from rapid-reaction measurements",O6,Approximate,B112,,,"quinazoline, 4-carbamoyl-6-fluoro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6800,Cc1nc(C(N)=O)c2cc(F)ccc2n1,"InChI=1S/C10H8FN3O/c1-5-13-8-3-2-6(11)4-7(8)9(14-5)10(12)15/h2-4H,1H3,(H2,12,15)",pKaH1(eq),4.13,20,"equilibrium pK, cation covalently hydrated",O5,Approximate,B112,,,"quinazoline, 4-carbamoyl-6-fluoro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6801,Cc1nc(C(N)=O)c2ccccc2n1,"InChI=1S/C10H9N3O/c1-6-12-8-5-3-2-4-7(8)9(13-6)10(11)14/h2-5H,1H3,(H2,11,14)",pKaH1,1.57,20,"true pK, from rapid-reaction measurements",O6,Uncertain,B112,,,"quinazoline, 4-carbamoyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6801,Cc1nc(C(N)=O)c2ccccc2n1,"InChI=1S/C10H9N3O/c1-6-12-8-5-3-2-4-7(8)9(13-6)10(11)14/h2-5H,1H3,(H2,11,14)",pKaH1(eq),4.36,20,"equilibrium pK, cation covalently hydrated",O5,Approximate,B112,,,"quinazoline, 4-carbamoyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6802,O=C(O)c1ncnc2ccccc12,"InChI=1S/C9H6N2O2/c12-9(13)8-6-3-1-2-4-7(6)10-5-11-8/h1-5H,(H,12,13)",pKaH1,3.4,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6803,O=C(O)C1(O)NC=Nc2ccccc21,"InChI=1S/C9H8N2O3/c12-8(13)9(14)6-3-1-2-4-7(6)10-5-11-9/h1-5,14H,(H,10,11)(H,12,13)",pKaH1,7.82,20,"I=0.01, rapid-flow method, species quickly reverts to 4-carboxyquinazoline",O5,Uncertain,A46,,,"quinazoline, 4-carboxy-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6804,Clc1ncc2ccccc2n1,InChI=1S/C8H5ClN2/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H,pKaH1,-1.6,20,,O6,Uncertain,A45,,,"quinazoline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6805,OC1NC=Nc2cccc(Cl)c21,"InChI=1S/C8H7ClN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4,8,12H,(H,10,11)",pKaH1,6.95,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 5-chloroquinazoline",O5,Approximate,A46,,,"quinazoline, 5-chloro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6806,OC1NC=Nc2ccc(Cl)cc21,"InChI=1S/C8H7ClN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4,8,12H,(H,10,11)",pKaH1,7.15,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 6-chloroquinazoline",O5,Approximate,A46,,,"quinazoline, 6-chloro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6807,OC1NC=Nc2cc(Cl)ccc21,"InChI=1S/C8H7ClN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4,8,12H,(H,10,11)",pKaH1,7,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-chloroquinazoline",O5,Approximate,A46,,,"quinazoline, 7-chloro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6808,OC1NC=Nc2c(Cl)cccc21,"InChI=1S/C8H7ClN2O/c9-6-3-1-2-5-7(6)10-4-11-8(5)12/h1-4,8,12H,(H,10,11)",pKaH1,6.55,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 8-chloroquinazoline",O5,Approximate,A46,,,"quinazoline, 8-chloro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6809,ClCc1ncc2ccccc2n1,"InChI=1S/C9H7ClN2/c10-5-9-11-6-7-3-1-2-4-8(7)12-9/h1-4,6H,5H2",pKaH1,1.81,20,"Ho scale, aq. HCl solutions",O6,Approximate,A45,,,"quinazoline, 2-chloromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6810,Cc1nc(Cl)nc2ccccc12,"InChI=1S/C9H7ClN2/c1-6-7-4-2-3-5-8(7)12-9(10)11-6/h2-5H,1H3",pKaH1,-0.75,20,,O6,Uncertain,A45,,,"quinazoline, 2-chloro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6811,N#Cc1ncc2ccccc2n1,"InChI=1S/C9H5N3/c10-5-9-11-6-7-3-1-2-4-8(7)12-9/h1-4,6H",pKaH1,-2.56,20,pK of “anhydrous” species,,,B47,,,"quinazoline, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6812b,N1CNC[C@@H]2CCCC[C@@H]12,"InChI=1S/C8H16N2/c1-2-4-8-7(3-1)5-9-6-10-8/h7-10H,1-6H2/t7-,8+/m0/s1",pKaH1,9.37,20,,E3bg,Approximate,A43,,,"quinazoline, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6812b,N1CNC[C@@H]2CCCC[C@@H]12,"InChI=1S/C8H16N2/c1-2-4-8-7(3-1)5-9-6-10-8/h7-10H,1-6H2/t7-,8+/m0/s1",pKaH2,2.7,20,,E3bg,Approximate,A43,,,"quinazoline, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6812a,N1CNC[C@@H]2CCCC[C@H]12,"InChI=1S/C8H16N2/c1-2-4-8-7(3-1)5-9-6-10-8/h7-10H,1-6H2/t7-,8-/m0/s1",pKaH1,9.31,20,,E3bg,Approximate,A43,,,"quinazoline, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6812a,N1CNC[C@@H]2CCCC[C@H]12,"InChI=1S/C8H16N2/c1-2-4-8-7(3-1)5-9-6-10-8/h7-10H,1-6H2/t7-,8-/m0/s1",pKaH2,2.85,20,,E3bg,Approximate,A43,,,"quinazoline, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6813,Nc1nc(N)c2ccccc2n1,"InChI=1S/C8H8N4/c9-7-5-3-1-2-4-6(5)11-8(10)12-7/h1-4H,(H4,9,10,11,12)",pKaH1,7.96,20,,O5,Approximate,R25,,,"quinazoline, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6814,Nc1nc(N)c2c(Cl)ccc(Cl)c2n1,"InChI=1S/C8H6Cl2N4/c9-3-1-2-4(10)6-5(3)7(11)14-8(12)13-6/h1-2H,(H4,11,12,13,14)",pKaH1,6.07,20,,O5,Approximate,R25,,,"quinazoline, 2,4-diamino-5,8-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6815,CCc1cccc2c(N)nc(N)nc12,"InChI=1S/C10H12N4/c1-2-6-4-3-5-7-8(6)13-10(12)14-9(7)11/h3-5H,2H2,1H3,(H4,11,12,13,14)",pKaH1,8.29,20,,O5,Approximate,R25,,,"quinazoline, 2,4-diamino-8-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6816,ClC(Cl)c1ncc2ccccc2n1,"InChI=1S/C9H6Cl2N2/c10-8(11)9-12-5-6-3-1-2-4-7(6)13-9/h1-5,8H",pKaH1,-0.87,20,,O6,Uncertain,A45,,,"quinazoline, 2-dichloromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6817,Cc1nc(C(Cl)Cl)nc2ccccc12,"InChI=1S/C10H8Cl2N2/c1-6-7-4-2-3-5-8(7)14-10(13-6)9(11)12/h2-5,9H,1H3",pKaH1,0.11,20,,O6,Uncertain,A45,,,"quinazoline, 2-dichloromethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6818,CC1=Nc2ccc(C)cc2C(O)N1,"InChI=1S/C10H12N2O/c1-6-3-4-9-8(5-6)10(13)12-7(2)11-9/h3-5,10,13H,1-2H3,(H,11,12)",pKaH1,8.65,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 2,6-dimethylquinazoline-",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6819,CC(C)C1=Nc2ccccc2C(O)N1,"InChI=1S/C11H14N2O/c1-7(2)10-12-9-6-4-3-5-8(9)11(14)13-10/h3-7,11,14H,1-2H3,(H,12,13)",pKaH1,8.41,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to, 2-isopropylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6820,COc1cccc2c1C(O)NC=N2,"InChI=1S/C9H10N2O2/c1-13-7-4-2-3-6-8(7)9(12)11-5-10-6/h2-5,9,12H,1H3,(H,10,11)",pKaH1,7.71,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 5-methoxyquinazoline",O5,Uncertain,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6821,COc1ccc2c(c1)C(O)NC=N2,"InChI=1S/C9H10N2O2/c1-13-6-2-3-8-7(4-6)9(12)11-5-10-8/h2-5,9,12H,1H3,(H,10,11)",pKaH1,8.05,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 6-methoxyquinazoline",O5,Uncertain,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6822,COc1ccc2c(c1)N=CNC2O,"InChI=1S/C9H10N2O2/c1-13-6-2-3-7-8(4-6)10-5-11-9(7)12/h2-5,9,12H,1H3,(H,10,11)",pKaH1,7.35,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-methoxyquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6823,COc1cccc2c1N=CNC2O,"InChI=1S/C9H10N2O2/c1-13-7-4-2-3-6-8(7)10-5-11-9(6)12/h2-5,9,12H,1H3,(H,10,11)",pKaH1,7.82,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 8-methoxyquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6824,COc1ccc2c(c1)N=C(C)NC2O,"InChI=1S/C10H12N2O2/c1-6-11-9-5-7(14-2)3-4-8(9)10(13)12-6/h3-5,10,13H,1-2H3,(H,11,12)",pKaH1,8.38,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-methoxy-2-methylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-7-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6825,CC1=Nc2ccccc2C(O)N1,"InChI=1S/C9H10N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5,9,12H,1H3,(H,10,11)",pKaH1,8.31,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 2-methylquinazoline",O5,Uncertain,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6826,Cc1cccc2c1C(O)NC=N2,"InChI=1S/C9H10N2O/c1-6-3-2-4-7-8(6)9(12)11-5-10-7/h2-5,9,12H,1H3,(H,10,11)",pKaH1,7.89,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 5-methylquinazoline",O5,Uncertain,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6827,Cc1ccc2c(c1)N=CNC2O,"InChI=1S/C9H10N2O/c1-6-2-3-7-8(4-6)10-5-11-9(7)12/h2-5,9,12H,1H3,(H,10,11)",pKaH1,7.88,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-methylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6828,Cc1cccc2c1N=CNC2O,"InChI=1S/C9H10N2O/c1-6-3-2-4-7-8(6)10-5-11-9(7)12/h2-5,9,12H,1H3,(H,10,11)",pKaH1,7.85,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 8-methylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6829,O=[N+]([O-])c1cccc2c1C(O)NC=N2,"InChI=1S/C8H7N3O3/c12-8-7-5(9-4-10-8)2-1-3-6(7)11(13)14/h1-4,8,12H,(H,9,10)",pKaH1,6.43,20,"Measurements extrapolated to zero time, rapid-reaction technique",O5,Approximate,A40,,,"quinazoline, 3,4-dihydro-4-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6830,O=[N+]([O-])c1ccc2c(c1)C(O)NC=N2,"InChI=1S/C8H7N3O3/c12-8-6-3-5(11(13)14)1-2-7(6)9-4-10-8/h1-4,8,12H,(H,9,10)",pKaH1,7.02,20,"Measurements extrapolated to zero time, rapid-reaction technique",O5,Approximate,A40,,,"quinazoline, 3,4-dihydro-4-hydroxy-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6831,O=[N+]([O-])c1ccc2c(c1)N=CNC2O,"InChI=1S/C8H7N3O3/c12-8-6-2-1-5(11(13)14)3-7(6)9-4-10-8/h1-4,8,12H,(H,9,10)",pKaH1,6.15,20,"Measurements extrapolated to zero time, rapid-reaction technique",O5,Approximate,A40,,,"quinazoline, 3,4-dihydro-4-hydroxy-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6832,O=[N+]([O-])c1cccc2c1N=CNC2O,"InChI=1S/C8H7N3O3/c12-8-5-2-1-3-6(11(13)14)7(5)9-4-10-8/h1-4,8,12H,(H,9,10)",pKaH1,6,20,"Measurements extrapolated to zero time, rapid-reaction - technique",O5,Approximate,A40,,,"quinazoline, 3,4-dihydro-4-hydroxy-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6833,OC1NC=Nc2cccc(C(F)(F)F)c21,"InChI=1S/C9H7F3N2O/c10-9(11,12)5-2-1-3-6-7(5)8(15)14-4-13-6/h1-4,8,15H,(H,13,14)",pKaH1,6.9,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 5-trifluoromethylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6834,OC1NC=Nc2ccc(C(F)(F)F)cc21,"InChI=1S/C9H7F3N2O/c10-9(11,12)5-1-2-7-6(3-5)8(15)14-4-13-7/h1-4,8,15H,(H,13,14)",pKaH1,6.75,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 6-trifluoromethylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6835,OC1NC=Nc2cc(C(F)(F)F)ccc21,"InChI=1S/C9H7F3N2O/c10-9(11,12)5-1-2-6-7(3-5)13-4-14-8(6)15/h1-4,8,15H,(H,13,14)",pKaH1,6.85,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-trifluoromethylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-7-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6836,OC1NC=Nc2c1cccc2C(F)(F)F,"InChI=1S/C9H7F3N2O/c10-9(11,12)6-3-1-2-5-7(6)13-4-14-8(5)15/h1-4,8,15H,(H,13,14)",pKaH1,6,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 8-trifluoromethylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6837,CC1=Nc2ccc(C)cc2C(C)(O)N1,"InChI=1S/C11H14N2O/c1-7-4-5-10-9(6-7)11(3,14)13-8(2)12-10/h4-6,14H,1-3H3,(H,12,13)",pKaH1,9.22,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 2,4,6-trimethylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6838,COc1cccc2nc(=N)n(C)cc12,"InChI=1S/C10H11N3O/c1-13-6-7-8(12-10(13)11)4-3-5-9(7)14-2/h3-6,11H,1-2H3",pKaH1,10.23,20,Rapid-reaction measurements; neutral molecule unstable,O5,Approximate,B77,,,"quinazoline, 2,3-dihydro-2-imino-5-methoxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6839,COc1ccc2nc(=N)n(C)cc2c1,"InChI=1S/C10H11N3O/c1-13-6-7-5-8(14-2)3-4-9(7)12-10(13)11/h3-6,11H,1-2H3",pKaH1,10.63,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 2,3-dihydro-2-imino-6-methoxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6840,COc1ccc2cn(C)c(=N)nc2c1,"InChI=1S/C10H11N3O/c1-13-6-7-3-4-8(14-2)5-9(7)12-10(13)11/h3-6,11H,1-2H3",pKaH1,10.51,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 2,3-dihydro-2-imino-7-methoxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6841,Cn1cnc(=N)c2ccccc21,"InChI=1S/C9H9N3/c1-12-6-11-9(10)7-4-2-3-5-8(7)12/h2-6,10H,1H3",pKaH1,11.15,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6842,Cn1cc2ccccc2nc1=N,"InChI=1S/C9H9N3/c1-12-6-7-4-2-3-5-8(7)11-9(12)10/h2-6,10H,1H3",pKaH1,10.26,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 2,3-dihydro-2-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6843,CC(C)C1NC=Nc2ccccc21,"InChI=1S/C11H14N2/c1-8(2)11-9-5-3-4-6-10(9)12-7-13-11/h3-8,11H,1-2H3,(H,12,13)",pKaH1,9.16,20,I=0.01,O5,Approximate,A44,,,"quinazoline, 3,4-dihydro-4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6844,Cc1ccc2nc(C)ncc2c1,"InChI=1S/C10H10N2/c1-7-3-4-10-9(5-7)6-11-8(2)12-10/h3-6H,1-2H3",pKaH1,4.41,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6845,Cc1cccc2ncnc(C)c12,"InChI=1S/C10H10N2/c1-7-4-3-5-9-10(7)8(2)11-6-12-9/h3-6H,1-2H3",pKaH1,4.11,20,"equilibrium pK, cation covalently hydrated",O5,Approximate,A44,,,"quinazoline, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6846,CN(C)c1ncc2ccccc2n1,"InChI=1S/C10H11N3/c1-13(2)10-11-7-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3",pKaH1,5.2,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6847,Cc1nc(N(C)C)nc2ccccc12,"InChI=1S/C11H13N3/c1-8-9-6-4-5-7-10(9)13-11(12-8)14(2)3/h4-7H,1-3H3",pKaH1,6.08,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 2-dimethylamino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6848,CCc1ncc2ccccc2n1,"InChI=1S/C10H10N2/c1-2-10-11-7-8-5-3-4-6-9(8)12-10/h3-7H,2H2,1H3",pKaH1,2.9,20,"true pK, from rapid-reaction measurements",O5,Approximate,B111,,,"quinazoline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6848,CCc1ncc2ccccc2n1,"InChI=1S/C10H10N2/c1-2-10-11-7-8-5-3-4-6-9(8)12-10/h3-7H,2H2,1H3",pKaH1(eq),4.5,20,"C=0.001M, equilibrium pK, cation covalently hydrated",E3bg,Approximate,A45,,,"quinazoline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6849,CCc1ncnc2ccccc12,"InChI=1S/C10H10N2/c1-2-9-8-5-3-4-6-10(8)12-7-11-9/h3-7H,2H2,1H3",pKaH1,2.77,20,"true pK, from rapid-reaction measurements",O5,Approximate,B111,,,"quinazoline, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6849,CCc1ncnc2ccccc12,"InChI=1S/C10H10N2/c1-2-9-8-5-3-4-6-10(8)12-7-11-9/h3-7H,2H2,1H3",pKaH1,3.02,20,"equilibrium pK, I=0.01",O5,Approximate,A44,,,"quinazoline, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6850,CCC1NC=Nc2ccccc21,"InChI=1S/C10H12N2/c1-2-9-8-5-3-4-6-10(8)12-7-11-9/h3-7,9H,2H2,1H3,(H,11,12)",pKaH1,9.16,20,I=0.01,O5,Approximate,A44,,,"quinazoline, 4-ethyl-3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6851,CCC1=Nc2ccccc2C(O)N1,"InChI=1S/C10H12N2O/c1-2-9-11-8-6-4-3-5-7(8)10(13)12-9/h3-6,10,13H,2H2,1H3,(H,11,12)",pKaH1,8.41,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 2-ethylquinazoline",O5,Uncertain,A46,,,"quinazoline, 2-ethyl-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6852,CCSc1ccc2cncnc2c1,"InChI=1S/C10H10N2S/c1-2-13-9-4-3-8-6-11-7-12-10(8)5-9/h3-7H,2H2,1H3",pKaH1,3.11,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 7-ethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6853,CCSc1ccc2c(c1)N=CNC2O,"InChI=1S/C10H12N2OS/c1-2-14-7-3-4-8-9(5-7)11-6-12-10(8)13/h3-6,10,13H,2H2,1H3,(H,11,12)",pKaH1,7.47,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-ethylthioquinazoline",O5,Uncertain,A46,,,"quinazoline, 7-ethylthio-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6854,Fc1cccc2ncncc12,InChI=1S/C8H5FN2/c9-7-2-1-3-8-6(7)4-10-5-11-8/h1-5H,pKaH1,3.85,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6855,Fc1ccc2ncncc2c1,InChI=1S/C8H5FN2/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-5H,pKaH1,3.42,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 6-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6856,Fc1ccc2cncnc2c1,InChI=1S/C8H5FN2/c9-7-2-1-6-4-10-5-11-8(6)3-7/h1-5H,pKaH1,3.1,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 7-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6857,OC1NC=Nc2cccc(F)c21,"InChI=1S/C8H7FN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4,8,12H,(H,10,11)",pKaH1,6.9,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 5-fluoroquinazoline",O5,Approximate,A46,,,"quinazoline, 5-fluoro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6858,OC1NC=Nc2ccc(F)cc21,"InChI=1S/C8H7FN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4,8,12H,(H,10,11)",pKaH1,7.23,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 6-fluoroquinazoline",O5,Approximate,A46,,,"quinazoline, 6-fluoro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6859,OC1NC=Nc2cc(F)ccc21,"InChI=1S/C8H7FN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4,8,12H,(H,10,11)",pKaH1,7.11,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-fluoroquinazoline",O5,Approximate,A46,,,"quinazoline, 7-fluoro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6860,CC1=Nc2ccc(F)cc2C(O)N1,"InChI=1S/C9H9FN2O/c1-5-11-8-3-2-6(10)4-7(8)9(13)12-5/h2-4,9,13H,1H3,(H,11,12)",pKaH1,8.06,20,"I=0.01.rapid-flow method, neutral molecule reverts quickly to, 6-fluoro-2-methylquinazoline",O5,Uncertain,A46,,,"quinazoline, 6-fluoro-3,4-dihydro-4-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6861,CC(C)c1ncc2ccccc2n1,"InChI=1S/C11H12N2/c1-8(2)11-12-7-9-5-3-4-6-10(9)13-11/h3-8H,1-2H3",pKaH1,4.27,20,"C=0.0025M, equilibrium pK, cation covalently hydrated",E3bg,Approximate,A45,,,"quinazoline, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6862,CC(C)c1ncnc2ccccc12,"InChI=1S/C11H12N2/c1-8(2)11-9-5-3-4-6-10(9)12-7-13-11/h3-8H,1-2H3",pKaH1,2.76,20,"true pK, from rapid-reaction - measurements",O5,Approximate,B111,,,"quinazoline, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6862,CC(C)c1ncnc2ccccc12,"InChI=1S/C11H12N2/c1-8(2)11-9-5-3-4-6-10(9)12-7-13-11/h3-8H,1-2H3",pKaH1,3.01,20,equilibrium pK,O5,Approximate,A44,,,"quinazoline, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6863,COc1ncc2ccccc2n1,"InChI=1S/C9H8N2O/c1-12-9-10-6-7-4-2-3-5-8(7)11-9/h2-6H,1H3",pKaH1,1.6,20,"Ho scale, aq. HCl solutions",O6,Approximate,A45,,,"quinazoline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp6864,COc1cccc2ncncc12,"InChI=1S/C9H8N2O/c1-12-9-4-2-3-8-7(9)5-10-6-11-8/h2-6H,1H3",pKaH1,2.32,20,"true pK, from rapid-reaction measurements",O5,Approximate,B111,,,"quinazoline, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6865,COc1ccc2ncncc2c1,"InChI=1S/C9H8N2O/c1-12-8-2-3-9-7(4-8)5-10-6-11-9/h2-6H,1H3",pKaH1,2.1,20,"true pK, from rapid-reaction measurements",O5,Uncertain,B111,,,"quinazoline, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6866,COc1ccc2cncnc2c1,"InChI=1S/C9H8N2O/c1-12-8-3-2-7-5-10-6-11-9(7)4-8/h2-6H,1H3",pKaH1,2.81,20,"true pK, from rapid-reaction measurements",O5,Approximate,B111,,,"quinazoline, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6867,COc1cccc2cncnc12,"InChI=1S/C9H8N2O/c1-12-8-4-2-3-7-5-10-6-11-9(7)8/h2-6H,1H3",pKaH1,1.93,20,"true pK, from rapid-reaction measurements",O5,Uncertain,B111,,,"quinazoline, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6867,COc1cccc2cncnc12,"InChI=1S/C9H8N2O/c1-12-8-4-2-3-7-5-10-6-11-9(7)8/h2-6H,1H3",pKaH1,3.51,20,"equilibrium pK, cation covalently hydrated",E3bg,Approximate,A46,,,"quinazoline, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6868,COc1nc(C)c2ccccc2n1,"InChI=1S/C10H10N2O/c1-7-8-5-3-4-6-9(8)12-10(11-7)13-2/h3-6H,1-2H3",pKaH1,2.27,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 2-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6869,COc1ccc2cncnc2c1C,"InChI=1S/C10H10N2O/c1-7-9(13-2)4-3-8-5-11-6-12-10(7)8/h3-6H,1-2H3",pKaH1,3.78,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 7-methoxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6870,CNc1ncc2cc(OC)ccc2n1,"InChI=1S/C10H11N3O/c1-11-10-12-6-7-5-8(14-2)3-4-9(7)13-10/h3-6H,1-2H3,(H,11,12,13)",pKaH1,4.93,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 6-methoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6871,Cc1ncc2ccccc2n1,"InChI=1S/C9H8N2/c1-7-10-6-8-4-2-3-5-9(8)11-7/h2-6H,1H3",pKaH1,2.95,20,"true pK, from rapid-reaction - measurements",O5,Uncertain,B112,,,"quinazoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6871,Cc1ncc2ccccc2n1,"InChI=1S/C9H8N2/c1-7-10-6-8-4-2-3-5-9(8)11-7/h2-6H,1H3",pKaH1,4.52,20,"C=0.001M, equilibrium pK, cation covalently hydrated",E3bg,Approximate,A46,,,"quinazoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6872,Cc1ncnc2ccccc12,"InChI=1S/C9H8N2/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-6H,1H3",pKaH1,2.75,20,"true pK, from rapid-reaction measurements",O5,Uncertain,B111,,,"quinazoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6872,Cc1ncnc2ccccc12,"InChI=1S/C9H8N2/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-6H,1H3",pKaH1,2.78,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A44,,,"quinazoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6873,Cc1cccc2ncncc12,"InChI=1S/C9H8N2/c1-7-3-2-4-9-8(7)5-10-6-11-9/h2-6H,1H3",pKaH1,2.26,20,"true pK, from rapid-reaction measurements",O5,Uncertain,B111,,,"quinazoline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6874,Cc1ccc2ncncc2c1,"InChI=1S/C9H8N2/c1-7-2-3-9-8(4-7)5-10-6-11-9/h2-6H,1H3",pKaH1,2.13,20,"true pK, from rapid-reaction measurements",O5,Approximate,B111,,,"quinazoline, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6875,Cc1ccc2cncnc2c1,"InChI=1S/C9H8N2/c1-7-2-3-8-5-10-6-11-9(8)4-7/h2-6H,1H3",pKaH1,2.49,20,"true pK, from rapid-reaction measurements",O5,Uncertain,B111,,,"quinazoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6876,Cc1cccc2cncnc12,"InChI=1S/C9H8N2/c1-7-3-2-4-8-5-10-6-11-9(7)8/h2-6H,1H3",pKaH1,2.12,20,"true pK, from rapid-reaction measurements",O5,Uncertain,B111,,,"quinazoline, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6877,CNc1ncc2ccccc2n1,"InChI=1S/C9H9N3/c1-10-9-11-6-7-4-2-3-5-8(7)12-9/h2-6H,1H3,(H,10,11,12)",pKaH1,4.97,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6878,CNc1nc(C)c2ccccc2n1,"InChI=1S/C10H11N3/c1-7-8-5-3-4-6-9(8)13-10(11-2)12-7/h3-6H,1-2H3,(H,11,12,13)",pKaH1,5.43,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 4-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6879,CSc1nc(C)c2ccccc2n1,"InChI=1S/C10H10N2S/c1-7-8-5-3-4-6-9(8)12-10(11-7)13-2/h3-6H,1-2H3",pKaH1,1.85,20,I=0.01,O6,Approximate,A45,,,"quinazoline, 4-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6880,Cc1nc(C(F)(F)F)nc2ccccc12,"InChI=1S/C10H7F3N2/c1-6-7-4-2-3-5-8(7)15-9(14-6)10(11,12)13/h2-5H,1H3",pKaH1,-1.75,20,I=0.01,O6,Uncertain,A45,,,"quinazoline, 4-methyl-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6881,c1ncc2c(n1)CCCC2,"InChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-9-6-10-8/h5-6H,1-4H2",pKaH1,2.75,20,I=0.01,O5,Approximate,A43,,,"quinazoline, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp6882,FC(F)(F)c1ncc2ccccc2n1,"InChI=1S/C9H5F3N2/c10-9(11,12)8-13-5-6-3-1-2-4-7(6)14-8/h1-5H",pKaH1,-2.23,20,,O6,Uncertain,A45,,,"quinazoline, 2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6883,FC(F)(F)c1cccc2ncncc12,"InChI=1S/C9H5F3N2/c10-9(11,12)7-2-1-3-8-6(7)4-13-5-14-8/h1-5H",pKaH1,3.2,20,"I=0.01, , equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6884,FC(F)(F)c1ccc2ncncc2c1,"InChI=1S/C9H5F3N2/c10-9(11,12)7-1-2-8-6(3-7)4-13-5-14-8/h1-5H",pKaH1,3.96,20,"I=0.01, , equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6885,FC(F)(F)c1ccc2cncnc2c1,"InChI=1S/C9H5F3N2/c10-9(11,12)7-2-1-6-4-13-5-14-8(6)3-7/h1-5H",pKaH1,3.9,20,"I=0.01, , equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 7-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6886,FC(F)(F)c1cccc2cncnc12,"InChI=1S/C9H5F3N2/c10-9(11,12)7-3-1-2-6-4-13-5-14-8(6)7/h1-5H",pKaH1,2.38,20,"I=0.01, , equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6887,Cc1nc(C)c2c(C)cccc2n1,"InChI=1S/C11H12N2/c1-7-5-4-6-10-11(7)8(2)12-9(3)13-10/h4-6H,1-3H3",pKaH1,4.7,20,"equilibrium pK, cation covalently hydrated",O5,Approximate,A44,,,"quinazoline, 2,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6888,COc1ccc2nc(N)[n+]([O-])cc2c1,"InChI=1S/C9H9N3O2/c1-14-7-2-3-8-6(4-7)5-12(13)9(10)11-8/h2-5H,1H3,(H2,10,11)",pKaH1,1.23,,,O,Uncertain,B75,,,"quinazoline-3-oxide, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6889,c1ccc2nccnc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H,pKaH2,-5.52,20,In aq. H2SO4 solutions,O6,Uncertain,B70,," For pK values of quinoxaline derivatives in dioxan-water mixtures, see ref. O2",Quinoxaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp6889,c1ccc2nccnc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H,pKaH1,2.08,25,"In aq. H2SO4 solutions, C=8.10-5M",O6,Approximate,V8,," For pK values of quinoxaline derivatives in dioxan-water mixtures, see ref. O2",Quinoxaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp6889,c1ccc2nccnc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H,pKaH2,-5.8,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,I9,," For pK values of quinoxaline derivatives in dioxan-water mixtures, see ref. O2",Quinoxaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20+1,H2SO4 -perrin_supp6890,CC(=O)Cc1nc2ccccc2n(C)c1=O,"InChI=1S/C12H12N2O2/c1-8(15)7-10-12(16)14(2)11-6-4-3-5-9(11)13-10/h3-6H,7H2,1-2H3",pKaH1,-0.88,20,Ho scale,O6,Uncertain,B25,,,"quinoxaline, 3-acetonyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6891,Cc1nc2cccc(N)c2nc1C,"InChI=1S/C10H11N3/c1-6-7(2)13-10-8(11)4-3-5-9(10)12-6/h3-5H,11H2,1-2H3",pKaH1,3.27,25,In aq. H2SO4 solutions,O5,Approximate,V5,,,"quinoxaline, 5-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6891,Cc1nc2cccc(N)c2nc1C,"InChI=1S/C10H11N3/c1-6-7(2)13-10-8(11)4-3-5-9(10)12-6/h3-5H,11H2,1-2H3",pKaH2,0.16,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 5-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6892,Cc1nc2ccc(N)cc2nc1C,"InChI=1S/C10H11N3/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,11H2,1-2H3",pKaH1,3.44,25,"C=1.5x10-4M, in aq. H2SO4 solutions",O6,Approximate,V8,,,"quinoxaline, 6-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6892,Cc1nc2ccc(N)cc2nc1C,"InChI=1S/C10H11N3/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,11H2,1-2H3",pKaH2,0.02,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 6-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6892,Cc1nc2ccc(N)cc2nc1C,"InChI=1S/C10H11N3/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,11H2,1-2H3",pKaH3,-5.1,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 6-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6893,Cc1cnc2c(N)cccc2n1,"InChI=1S/C9H9N3/c1-6-5-11-9-7(10)3-2-4-8(9)12-6/h2-5H,10H2,1H3",pKaH1,2.95,25,In aq. H2SO4 solutions,O5,Approximate,V5,,,"quinoxaline, 5-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6893,Cc1cnc2c(N)cccc2n1,"InChI=1S/C9H9N3/c1-6-5-11-9-7(10)3-2-4-8(9)12-6/h2-5H,10H2,1H3",pKaH2,-0.63,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 5-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6894,Cc1cnc2cc(N)ccc2n1,"InChI=1S/C9H9N3/c1-6-5-11-9-4-7(10)2-3-8(9)12-6/h2-5H,10H2,1H3",pKaH1,2.86,25,In aq. H2SO4 solutions,O5,Approximate,V5,,,"quinoxaline, 6-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6894,Cc1cnc2cc(N)ccc2n1,"InChI=1S/C9H9N3/c1-6-5-11-9-4-7(10)2-3-8(9)12-6/h2-5H,10H2,1H3",pKaH2,-0.41,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 6-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6894,Cc1cnc2cc(N)ccc2n1,"InChI=1S/C9H9N3/c1-6-5-11-9-4-7(10)2-3-8(9)12-6/h2-5H,10H2,1H3",pKaH3,-5.75,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 6-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6895,Cc1cnc2ccc(N)cc2n1,"InChI=1S/C9H9N3/c1-6-5-11-8-3-2-7(10)4-9(8)12-6/h2-5H,10H2,1H3",pKaH1,3.3,25,In aq. H2SO4 solutions,O5,Approximate,V5,,,"quinoxaline, 7-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6895,Cc1cnc2ccc(N)cc2n1,"InChI=1S/C9H9N3/c1-6-5-11-8-3-2-7(10)4-9(8)12-6/h2-5H,10H2,1H3",pKaH2,-1.15,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 7-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6895,Cc1cnc2ccc(N)cc2n1,"InChI=1S/C9H9N3/c1-6-5-11-8-3-2-7(10)4-9(8)12-6/h2-5H,10H2,1H3",pKaH3,-5.17,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 7-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6896,Cc1cnc2cccc(N)c2n1,"InChI=1S/C9H9N3/c1-6-5-11-8-4-2-3-7(10)9(8)12-6/h2-5H,10H2,1H3",pKaH1,2.73,25,In aq. H2SO4 solutions,O5,Approximate,V5,,,"quinoxaline, 8-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6896,Cc1cnc2cccc(N)c2n1,"InChI=1S/C9H9N3/c1-6-5-11-8-4-2-3-7(10)9(8)12-6/h2-5H,10H2,1H3",pKaH2,-0.29,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 8-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6897,Cc1nc2ccc(Br)cc2nc1C,"InChI=1S/C10H9BrN2/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,1-2H3",pKaH1,1.22,25,C=4x10-5M in aq. H2SO4 solutions,O6,Approximate,V8,,,"quinoxaline, 6-bromo-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp6898,Cc1nc2ccc(C(=O)O)cc2nc1C,"InChI=1S/C11H10N2O2/c1-6-7(2)13-10-5-8(11(14)15)3-4-9(10)12-6/h3-5H,1-2H3,(H,14,15)",pKaH2,-4.3,25,"H+ function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"quinoxaline, 6-carboxy-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6898,Cc1nc2ccc(C(=O)O)cc2nc1C,"InChI=1S/C11H10N2O2/c1-6-7(2)13-10-5-8(11(14)15)3-4-9(10)12-6/h3-5H,1-2H3,(H,14,15)",pKaH1,1.05,25,"C=5x10-5M, in aq. H2SO4 solutions",O6,Approximate,V8,,,"quinoxaline, 6-carboxy-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6899,Cc1nc2ccc(Cl)cc2nc1C,"InChI=1S/C10H9ClN2/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,1-2H3",pKaH1,1.29,25,"C=5x10-5M, in aq. H2SO4 solutions",O6,Approximate,V8,,,"quinoxaline, 6-chloro-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp6900,Cc1nc2ccc(C#N)cc2nc1C,"InChI=1S/C11H9N3/c1-7-8(2)14-11-5-9(6-12)3-4-10(11)13-7/h3-5H,1-2H3",pKaH2,-4.92,25,"H+ functions, aq. H2SO4 solutions",O6,Uncertain,V7,,,"quinoxaline, 6-cyano-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6900,Cc1nc2ccc(C#N)cc2nc1C,"InChI=1S/C11H9N3/c1-7-8(2)14-11-5-9(6-12)3-4-10(11)13-7/h3-5H,1-2H3",pKaH1,0.41,25,"C=6x10-5M, in aq. H2SO4 solutions",O6,Approximate,V8,,,"quinoxaline, 6-cyano-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6901,Cc1nc2ccccc2nc1C,"InChI=1S/C10H10N2/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h3-6H,1-2H3",pKaH2,-3.84,25,"H+ function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"quinoxaline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp6902,COc1ccc2nc(C)c(C)nc2c1,"InChI=1S/C11H12N2O/c1-7-8(2)13-11-6-9(14-3)4-5-10(11)12-7/h4-6H,1-3H3",pKaH1,2.45,25,C=6x10-5M in aq. H2SO4 solutions,O6,Approximate,V8,,,"quinoxaline, 2,3-dimethyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6903,Cc1nc2ccc([N+](=O)[O-])cc2nc1C,"InChI=1S/C10H9N3O2/c1-6-7(2)12-10-5-8(13(14)15)3-4-9(10)11-6/h3-5H,1-2H3",pKaH2,-5.02,25,"H+ function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"quinoxaline, 2,3-dimethyl-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6903,Cc1nc2ccc([N+](=O)[O-])cc2nc1C,"InChI=1S/C10H9N3O2/c1-6-7(2)12-10-5-8(13(14)15)3-4-9(10)11-6/h3-5H,1-2H3",pKaH1,0.07,25,C=5x10-5M. in aq. H2SO4 solutions,O6,Uncertain,V8,,,"quinoxaline, 2,3-dimethyl-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6904,CCOc1ccc2nc(C)c(C)nc2c1,"InChI=1S/C12H14N2O/c1-4-15-10-5-6-11-12(7-10)14-9(3)8(2)13-11/h5-7H,4H2,1-3H3",pKaH1,2.48,25,"C=5x10-5M, in aq. H2SO4 solutions",O6,Approximate,V8,,,"quinoxaline, 6-ethoxy-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6905,Cc1nc2ccc(F)cc2nc1C,"InChI=1S/C10H9FN2/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,1-2H3",pKaH1,1.48,25,C=5x10-5M. in aq. H2SO4 solutions,O6,Approximate,V8,,,"quinoxaline, 6-fluoro-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6906,Cc1nc2ccc(I)cc2nc1C,"InChI=1S/C10H9IN2/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,1-2H3",pKaH1,1.34,25,"C=5x10-5M, in aq. H2SO4 solutions",O6,Approximate,V8,,,"quinoxaline, 6-iodo-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6907,CS(=O)c1cnc2ccccc2n1,"InChI=1S/C9H8N2OS/c1-13(12)9-6-10-7-4-2-3-5-8(7)11-9/h2-6H,1H3",pKaH1,-1.36,20,"C=2.5x10-5M, Ho scale",O6,Uncertain,B23,,,"quinoxaline, 2-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6908,CS(=O)(=O)c1cnc2ccccc2n1,"InChI=1S/C9H8N2O2S/c1-14(12,13)9-6-10-7-4-2-3-5-8(7)11-9/h2-6H,1H3",pKaH1,-1.66,20,"C=2x10-5M, Ho scale",O6,Uncertain,B22,,,"quinoxaline, 2-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6909,Cc1ccc2nc(C)c(C)nc2c1,"InChI=1S/C11H12N2/c1-7-4-5-10-11(6-7)13-9(3)8(2)12-10/h4-6H,1-3H3",pKaH2,-3.45,25,"H+function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"quinoxaline, 2,3,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp6909,Cc1ccc2nc(C)c(C)nc2c1,"InChI=1S/C11H12N2/c1-7-4-5-10-11(6-7)13-9(3)8(2)12-10/h4-6H,1-3H3",pKaH1,2.41,25,"C=8x10-5M, in aq. H2SO4 solutions",O6,Approximate,V8,,,"quinoxaline, 2,3,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp6910,Nc1nc2c(o1)CCCC2,"InChI=1S/C7H10N2O/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2,(H2,8,9)",pKaH1,5.78,21,I=0.11,E,Uncertain,N4,,,"4,5-Tetramethyleneoxazole, 2-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6911,CN=c1oc2c(n1C)CCCC2,"InChI=1S/C9H14N2O/c1-10-9-11(2)7-5-3-4-6-8(7)12-9/h3-6H2,1-2H3",pKaH1,10.27,21,I=0.11,E,Uncertain,N4,,,"4,5-Tetramethyleneoxazole, 2,3-dihydro-3-methyl-2-methylimino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6912,CN(C)c1nc2c(o1)CCCC2,"InChI=1S/C9H14N2O/c1-11(2)9-10-7-5-3-4-6-8(7)12-9/h3-6H2,1-2H3",pKaH1,5.9,21,I=0.11,E,Uncertain,N4,,,"4,5-Tetramethyleneoxazole, 2-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6913,Nc1nc2c(s1)CCCC2,"InChI=1S/C7H10N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2,(H2,8,9)",pKaH1,6.11,21,I=0.11,E,Uncertain,N4,,,"4,5-Tetramethylenethiazole, 2-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6914,CN=c1sc2c(n1C)CCCC2,"InChI=1S/C9H14N2S/c1-10-9-11(2)7-5-3-4-6-8(7)12-9/h3-6H2,1-2H3",pKaH1,10,21,I=0.11,E,Uncertain,N4,,,"4,5-Tetramethylenethiazole, 2,3-dihydro-3-methyl-2-methylimino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6915,CN(C)c1nc2c(s1)CCCC2,"InChI=1S/C9H14N2S/c1-11(2)9-10-7-5-3-4-6-8(7)12-9/h3-6H2,1-2H3",pKaH1,6.17,21,I=0.11,E,Uncertain,N4,,,"4,5-Tetramethylenethiazole, 2-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp6916,Oc1scc2c1CCCN2,"InChI=1S/C7H9NOS/c9-7-5-2-1-3-8-6(5)4-10-7/h4,8-9H,1-3H2",pKaH1,0.69,20,"C=10-40. Ho scale, aq. H2SO4 solutions",O6,Approximate,S45b,,,"thieno[3,4-b]pyridine, 1,3-dihydro-5-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6916,Oc1scc2c1CCCN2,"InChI=1S/C7H9NOS/c9-7-5-2-1-3-8-6(5)4-10-7/h4,8-9H,1-3H2",pKa1,10.68,20,"C=10-4M, I=0.01",O5,Approximate,S45b,,,"thieno[3,4-b]pyridine, 1,3-dihydro-5-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp6917,COc1scc2c1CCCN2,"InChI=1S/C8H11NOS/c1-10-8-6-3-2-4-9-7(6)5-11-8/h5,9H,2-4H2,1H3",pKaH1,2.26,20,"C=10-4M, I=0.01",O5,Approximate,S45b,,,"thieno[3,4-b]pyridine, 1,3-dihydro-5-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6918,CC1CCNC2=CSC(=O)C21,"InChI=1S/C8H11NOS/c1-5-2-3-9-6-4-11-8(10)7(5)6/h4-5,7,9H,2-3H2,1H3",pKaH1,0.26,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45b,,,"thieno[3,4-b]pyridine, 1,3,3,4-tetrahydro-4-methyl-5-oxo-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp6919,O=S1(=O)C=C2NCCCC2=C1O,"InChI=1S/C7H9NO3S/c9-7-5-2-1-3-8-6(5)4-12(7,10)11/h4,8-9H,1-3H2",pKaH1,-0.4,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45b,,,"thieno[3,4-b]pyridine, S,S-dioxide, 1,3-dihydro-5-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6919,O=S1(=O)C=C2NCCCC2=C1O,"InChI=1S/C7H9NO3S/c9-7-5-2-1-3-8-6(5)4-12(7,10)11/h4,8-9H,1-3H2",pKa1,8.99,20,"C=10-4M, I=0.01",O5,Approximate,S45b,,,"thieno[3,4-b]pyridine, S,S-dioxide, 1,3-dihydro-5-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp6920,COC1=C2CCCNC2=CS1(=O)=O,"InChI=1S/C8H11NO3S/c1-12-8-6-3-2-4-9-7(6)5-13(8,10)11/h5,9H,2-4H2,1H3",pKaH1,0.09,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45b,,,"thieno[3,4-b]pyridine, S,S-dioxide, 1,3-dihydro-5-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6921,CC1CCNC2=CS(=O)(=O)C(=O)C21,"InChI=1S/C8H11NO3S/c1-5-2-3-9-6-4-13(11,12)8(10)7(5)6/h4-5,7,9H,2-3H2,1H3",pKaH1,-0.94,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45b,,,"thieno[3,4-b]pyridine, S,S-dioxide, 1,3,4,5-tetrahydro-4-methyl-5-oxo-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp6922,C1CN2CCN1CC2,InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2,pKaH1,8.82,25,"I=0.1, ""mixed"" constants",E3bg,Approximate,P6,,,Triethylenediamine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6922,C1CN2CCN1CC2,InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2,pKaH2,2.97,25,"I=0.1, ""mixed"" constants",E3bg,Approximate,P6,,,Triethylenediamine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6923,COc1ccc2c(c1)C=NOC=N2,"InChI=1S/C9H8N2O2/c1-12-8-2-3-9-7(4-8)5-11-13-6-10-9/h2-6H,1H3",pKaH1,1.44,,,O,Uncertain,B75,,,"3,1,4-Benzoxadiazepine, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6924,C1CCN2CCNC2=NC1,"InChI=1S/C7H13N3/c1-2-5-10-6-4-9-7(10)8-3-1/h1-6H2,(H,8,9)",pKaH1,11.26,30.5,"C=0.01M, free base",E3bg,Uncertain,M5,,,"3H-Imidazo[1,2-a]-1,3-diazepine, 1,2,5,6,7,8-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6925,C1CN2CCNC2=N1,"InChI=1S/C5H9N3/c1-3-8-4-2-7-5(8)6-1/h1-4H2,(H,6,7)",pKaH1,10.6,30.5,"C=0.01M, free base",E3bg,Uncertain,M5,,,"1H-Imidazo[1,2-a]imidazole, 2,3,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6926,O=C1CNC2=NCCN12,"InChI=1S/C5H7N3O/c9-4-3-7-5-6-1-2-8(4)5/h1-3H2,(H,6,7)",pKaH1,6.82,30.5,"C=0.01M, free base",E3bg,Approximate,M5,,,"1H-Imidazo[1,2-a]imidazole, 2,3,5,6-tetrahydro-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6927,O=c1nccc2n1CCN2CCO,"InChI=1S/C8H11N3O2/c12-6-5-10-3-4-11-7(10)1-2-9-8(11)13/h1-2,12H,3-6H2",pKaH1,6.84,not_stated,C=0.001M,E3bg,Uncertain,N3,,,"imidazolidino[1,2-c]pyrimidine, 1-(2-hydroxy)ethyl-5-oxo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6928,Nc1nccn2cncc12,"InChI=1S/C6H6N4/c7-6-5-3-8-4-10(5)2-1-9-6/h1-4H,(H2,7,9)",pKaH1,6.55,20,C=8x10-5M,O5,Approximate,A21,,,"imidazo[1,5-a]pyrazine, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6929,Nc1nccn2c(S)ncc12,"InChI=1S/C6H6N4S/c7-5-4-3-9-6(11)10(4)2-1-8-5/h1-3H,(H2,7,8)(H,9,11)",pKaH1,5.66,20,"C=10-4M(pk1), 3x10-5M(pk2)",O5,Approximate,A21,,,"imidazo[1,5-a]pyrazine, 8-amino-3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6929,Nc1nccn2c(S)ncc12,"InChI=1S/C6H6N4S/c7-5-4-3-9-6(11)10(4)2-1-8-5/h1-3H,(H2,7,8)(H,9,11)",pKa1,8.74,20,"C=10-4M(pk1), 3x10-5M(pk2)",O5,Approximate,A21,,,"imidazo[1,5-a]pyrazine, 8-amino-3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6930,Cn1cnc2ncccc21,"InChI=1S/C7H7N3/c1-10-5-9-7-6(10)3-2-4-8-7/h2-5H,1H3",pKaH1,4.1,,Insufficient details,O5,Uncertain,M19,,,"1H-Imidazo[4,5-b]pyridine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6931,Clc1nccc2[nH]cnc12,"InChI=1S/C6H4ClN3/c7-6-5-4(1-2-8-6)9-3-10-5/h1-3H,(H,9,10)",pKaH1,2.2,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6931,Clc1nccc2[nH]cnc12,"InChI=1S/C6H4ClN3/c7-6-5-4(1-2-8-6)9-3-10-5/h1-3H,(H,9,10)",pKa1,9.83,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp6932,Clc1cc2[nH]cnc2cn1,"InChI=1S/C6H4ClN3/c7-6-1-4-5(2-8-6)10-3-9-4/h1-3H,(H,9,10)",pKaH1,2.7,20,"C=8x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6932,Clc1cc2[nH]cnc2cn1,"InChI=1S/C6H4ClN3/c7-6-1-4-5(2-8-6)10-3-9-4/h1-3H,(H,9,10)",pKa1,10.19,20,"C=8x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6933,Oc1nc2cnc(Cl)cc2[nH]1,"InChI=1S/C6H4ClN3O/c7-5-1-3-4(2-8-5)10-6(11)9-3/h1-2H,(H2,9,10,11)",pKaH1,1.77,20,"C=8x10-5M, Ho function",O6,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6933,Oc1nc2cnc(Cl)cc2[nH]1,"InChI=1S/C6H4ClN3O/c7-5-1-3-4(2-8-5)10-6(11)9-3/h1-2H,(H2,9,10,11)",pKa1,9.48,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), -perrin_supp6933,Oc1nc2cnc(Cl)cc2[nH]1,"InChI=1S/C6H4ClN3O/c7-5-1-3-4(2-8-5)10-6(11)9-3/h1-2H,(H2,9,10,11)",pKa2,14.36,20,C=8x10-5M,O7,Uncertain,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), -perrin_supp6934,Sc1nc2cnc(Cl)cc2[nH]1,"InChI=1S/C6H4ClN3S/c7-5-1-3-4(2-8-5)10-6(11)9-3/h1-2H,(H2,9,10,11)",pKaH1,0.81,20,"C=4x10-5M, Ho function",O6,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6934,Sc1nc2cnc(Cl)cc2[nH]1,"InChI=1S/C6H4ClN3S/c7-5-1-3-4(2-8-5)10-6(11)9-3/h1-2H,(H2,9,10,11)",pKa1,7.76,20,"C=6x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), -perrin_supp6934,Sc1nc2cnc(Cl)cc2[nH]1,"InChI=1S/C6H4ClN3S/c7-5-1-3-4(2-8-5)10-6(11)9-3/h1-2H,(H2,9,10,11)",pKa2,13.4,20,C=8x10-5M,O7,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), -perrin_supp6935,Cn1cnc2cnc(Cl)cc21,"InChI=1S/C7H6ClN3/c1-11-4-10-5-3-9-7(8)2-6(5)11/h2-4H,1H3",pKaH1,2.46,20,"C=8x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6935,Cn1cnc2cnc(Cl)cc21,"InChI=1S/C7H6ClN3/c1-11-4-10-5-3-9-7(8)2-6(5)11/h2-4H,1H3",pKaH2,-1.5,20,"C=4x10-4M, Ho function",O6,Uncertain,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), -perrin_supp6936,CSc1nc2cnc(Cl)cc2[nH]1,"InChI=1S/C7H6ClN3S/c1-12-7-10-4-2-6(8)9-3-5(4)11-7/h2-3H,1H3,(H,10,11)",pKaH1,2.32,20,"C=4x10-5, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6936,CSc1nc2cnc(Cl)cc2[nH]1,"InChI=1S/C7H6ClN3S/c1-12-7-10-4-2-6(8)9-3-5(4)11-7/h2-3H,1H3,(H,10,11)",pKa1,8.75,20,"C=4x10-5, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6937,Clc1cc2[nH]c(Cl)nc2cn1,"InChI=1S/C6H3Cl2N3/c7-5-1-3-4(2-9-5)11-6(8)10-3/h1-2H,(H,10,11)",pKaH1,1.35,20,"C=5x10-5M, Ho function",O6,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6937,Clc1cc2[nH]c(Cl)nc2cn1,"InChI=1S/C6H3Cl2N3/c7-5-1-3-4(2-9-5)11-6(8)10-3/h1-2H,(H,10,11)",pKa1,6.85,20,"C=5x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), -perrin_supp6938,Oc1nc2cnccc2[nH]1,"InChI=1S/C6H5N3O/c10-6-8-4-1-2-7-3-5(4)9-6/h1-3H,(H2,8,9,10)",pKaH1,6.12,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6938,Oc1nc2cnccc2[nH]1,"InChI=1S/C6H5N3O/c10-6-8-4-1-2-7-3-5(4)9-6/h1-3H,(H2,8,9,10)",pKa1,10.12,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6939,Sc1nc2cnccc2[nH]1,"InChI=1S/C6H5N3S/c10-6-8-4-1-2-7-3-5(4)9-6/h1-3H,(H2,8,9,10)",pKaH1,4.93,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6939,Sc1nc2cnccc2[nH]1,"InChI=1S/C6H5N3S/c10-6-8-4-1-2-7-3-5(4)9-6/h1-3H,(H2,8,9,10)",pKa1,8.63,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6940,Cn1c(S)nc2cnccc21,"InChI=1S/C7H7N3S/c1-10-6-2-3-8-4-5(6)9-7(10)11/h2-4H,1H3,(H,9,11)",pKaH1,5.03,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6940,Cn1c(S)nc2cnccc21,"InChI=1S/C7H7N3S/c1-10-6-2-3-8-4-5(6)9-7(10)11/h2-4H,1H3,(H,9,11)",pKa1,8.81,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6942,Cn1cnc2cnccc21,"InChI=1S/C7H7N3/c1-10-5-9-6-4-8-3-2-7(6)10/h2-5H,1H3",pKaH1,6.17,20,"C=8x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6942,Cn1cnc2cnccc21,"InChI=1S/C7H7N3/c1-10-5-9-6-4-8-3-2-7(6)10/h2-5H,1H3",pKaH1,6.26-6.45,,Insufficient details,O5,Uncertain,M19,,,"1H-Imidazo[4,5-c]pyridine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6943,CSc1nc2cnccc2n1C,"InChI=1S/C8H9N3S/c1-11-7-3-4-9-5-6(7)10-8(11)12-2/h3-5H,1-2H3",pKaH1,6.48,20,"C=3x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 1-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6945,CSc1nc2cnccc2[nH]1,"InChI=1S/C7H7N3S/c1-11-7-9-5-2-3-8-4-6(5)10-7/h2-4H,1H3,(H,9,10)",pKaH1,5.98,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6945,CSc1nc2cnccc2[nH]1,"InChI=1S/C7H7N3S/c1-11-7-9-5-2-3-8-4-6(5)10-7/h2-4H,1H3,(H,9,10)",pKa1,9.95,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6946,Cn1cnc2cccnc21,"InChI=1S/C7H7N3/c1-10-5-9-6-3-2-4-8-7(6)10/h2-5H,1H3",pKaH1,3.94,,Insufficient details,O5,Uncertain,M19,,,"3H-Imidazo[4,5-b]pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6947,OC[C@H]1O[C@@H](n2cnc3cccnc32)[C@H](O)[C@@H]1O,"InChI=1S/C11H13N3O4/c15-4-7-8(16)9(17)11(18-7)14-5-13-6-2-1-3-12-10(6)14/h1-3,5,7-9,11,15-17H,4H2/t7-,8-,9-,11-/m1/s1",pKaH1,2.68,,Insufficient details,O5,Uncertain,M19,,,"3H-Imidazo[4,5-b]pyridine, 3-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6948,Cn1cnc2cc(Cl)ncc21,"InChI=1S/C7H6ClN3/c1-11-4-10-5-2-7(8)9-3-6(5)11/h2-4H,1H3",pKaH1,2.74,20,"C=8x10-5M, I=0.01",O5,Approximate,B17,,,"3H-Imidazo[4,5-c]pyridine, 6-chloro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6948,Cn1cnc2cc(Cl)ncc21,"InChI=1S/C7H6ClN3/c1-11-4-10-5-2-7(8)9-3-6(5)11/h2-4H,1H3",pKaH2,-1.74,20,"C=8x10-5M, Ho function",O6,Uncertain,B17,,,"3H-Imidazo[4,5-c]pyridine, 6-chloro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), -perrin_supp6949,Cn1c(S)nc2ccncc21,"InChI=1S/C7H7N3S/c1-10-6-4-8-3-2-5(6)9-7(10)11/h2-4H,1H3,(H,9,11)",pKaH1,5.05,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"3H-Imidazo[4,5-c]pyridine, 2-mercapto-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6949,Cn1c(S)nc2ccncc21,"InChI=1S/C7H7N3S/c1-10-6-4-8-3-2-5(6)9-7(10)11/h2-4H,1H3,(H,9,11)",pKa1,8.92,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"3H-Imidazo[4,5-c]pyridine, 2-mercapto-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6950,Cn1cnc2ccncc21,"InChI=1S/C7H7N3/c1-10-5-9-6-2-3-8-4-7(6)10/h2-5H,1H3",pKaH1,5.77,20,"C=6x10-5M, I=0.01",O5,Approximate,B17,,,"3H-Imidazo[4,5-c]pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6950,Cn1cnc2ccncc21,"InChI=1S/C7H7N3/c1-10-5-9-6-2-3-8-4-7(6)10/h2-5H,1H3",pKaH1,6.1,,Insufficient details,O5,Uncertain,M19,,,"3H-Imidazo[4,5-c]pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6951,CSc1nc2ccncc2n1C,"InChI=1S/C8H9N3S/c1-11-7-5-9-4-3-6(7)10-8(11)12-2/h3-5H,1-2H3",pKaH1,6.28,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"3H-Imidazo[4,5-c]pyridine, 3-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6952,OC[C@H]1O[C@@H](n2cnc3ccncc32)[C@H](O)[C@@H]1O,"InChI=1S/C11H13N3O4/c15-4-8-9(16)10(17)11(18-8)14-5-13-6-1-2-12-3-7(6)14/h1-3,5,8-11,15-17H,4H2/t8-,9-,10-,11-/m1/s1",pKaH1,5.17,,Insufficient details,O5,Uncertain,M19,,,"3H-Imidazo[4,5-c]pyridine, 3-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6953,O=C1CNC2=NCCCN12,"InChI=1S/C6H9N3O/c10-5-4-8-6-7-2-1-3-9(5)6/h1-4H2,(H,7,8)",pKaH1,8.15,30.5,"C=0.01M, free base",E3bg,Uncertain,M5,,,"1H,5H-Imidazo[1,2-a]pyrimidine, 2,3,6,7-tetrahydro-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6954,O=C1CCN=C2NCCN12,"InChI=1S/C6H9N3O/c10-5-1-2-7-6-8-3-4-9(5)6/h1-4H2,(H,7,8)",pKaH1,8.25,30.5,"C=0.01M, free base",E3bg,Uncertain,M5,,,"1H,5H-Imidazo[1,2-a]pyrimidine, 2,3,6,7-tetrahydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6955,C1CN=C2NCCN2C1,"InChI=1S/C6H11N3/c1-2-7-6-8-3-5-9(6)4-1/h1-5H2,(H,7,8)",pKaH1,11.22,30.5,"C=0.01M, free base",E3bg,Uncertain,M5,,,"1H,5H-Imidazo[1,2-a]pyrimidine, 2,3,6,7-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6956,CCOC1CNc2c([N+](=O)[O-])c(=O)nc(N)n21,"InChI=1S/C8H11N5O4/c1-2-17-4-3-10-6-5(13(15)16)7(14)11-8(9)12(4)6/h4,10H,2-3H2,1H3,(H2,9,11,14)",pKaH1,2.25,20,,O5,Approximate,Z10,,,"imidazo[1,2-c]pyrimidine, 5-amino-3-ethoxy-1,2,3,7-tetrahydro-8-nitro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6957,CN1CCn2c1ccnc2=O,"InChI=1S/C7H9N3O/c1-9-4-5-10-6(9)2-3-8-7(10)11/h2-3H,4-5H2,1H3",pKaH1,7.01,not_stated,,O5,Uncertain,U1,,,"imidazo[1,2-c]pyrimidine, 2,3-dihydro-1-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6958,CN1C=CC2=NCCN2C1=O,"InChI=1S/C7H9N3O/c1-9-4-2-6-8-3-5-10(6)7(9)11/h2,4H,3,5H2,1H3",pKaH1,8.08,not_stated,as hydrochloride,O5,Uncertain,U1,,,"imidazo[1,2-c]pyrimidine, 2,3-dihydro-6-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6959,O=c1nccc2n1CCN2,"InChI=1S/C6H7N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-2,7H,3-4H2",pKaH1,6.99,not_stated,,"O5, O7",Uncertain,U1,,,"imidazo[1,2-c]pyrimidine, 2,3-dihydro-5-oxo-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6959,O=c1nccc2n1CCN2,"InChI=1S/C6H7N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-2,7H,3-4H2",pKa1,12.6,not_stated,,"O5, O7",Uncertain,U1,,,"imidazo[1,2-c]pyrimidine, 2,3-dihydro-5-oxo-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp6960,CCOC1CN(C)c2c([N+](=O)[O-])c(=O)n(C)c(=N)n21,"InChI=1S/C10H15N5O4/c1-4-19-6-5-12(2)8-7(15(17)18)9(16)13(3)10(11)14(6)8/h6,11H,4-5H2,1-3H3",pKaH1,4.91,20,C=0.001M,E3bg,Approximate,Z10,,,"imidazo[1,2-c]pyrimidine, 3-ethoxy-1,2,3,5,6,7-hexahydro-5-imino-1,6-dimethyl-8-nitro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6961,CC(=O)Cc1nc2cccnc2n(C)c1=O,"InChI=1S/C11H11N3O2/c1-7(15)6-9-11(16)14(2)10-8(13-9)4-3-5-12-10/h3-5H,6H2,1-2H3",pKaH1,0.67,20,Ho scale,O6,Approximate,B25,,,"pyrido[2,3-b]pyrazine, 2-acetonyl-3,4-dihydro-4-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6962,CC(=O)Cc1nc2ncccc2n(C)c1=O,"InChI=1S/C11H11N3O2/c1-7(15)6-8-11(16)14(2)9-4-3-5-12-10(9)13-8/h3-5H,6H2,1-2H3",pKaH1,1.58,20,Ho scale,O6,Approximate,B25,,,"pyrido[2,3-b]pyrazine, 3-acetonyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6963,Nc1cc(N)c2cccnc2n1,"InChI=1S/C8H8N4/c9-6-4-7(10)12-8-5(6)2-1-3-11-8/h1-4H,(H4,9,10,11,12)",pKaH1,6.18,20,,O5,Approximate,R25,,,"pyrido[2,3-b]pyrimidine, 2,4-diamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6964,C1CN=C2NCCCN2C1,"InChI=1S/C7H13N3/c1-3-8-7-9-4-2-6-10(7)5-1/h1-6H2,(H,8,9)",pKaH1,11.22,30.5,"C=0.01M, free base",E3bg,Uncertain,M5,,,"4H-Pyrimidino[1,2-a]pyrimidine, 2,3,6,7,8,9-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6965,O=c1nccc2n1CCCN2,"InChI=1S/C7H9N3O/c11-7-9-4-2-6-8-3-1-5-10(6)7/h2,4,8H,1,3,5H2",pKaH1,not_stated,7.97,,O5,Uncertain,U1,,,"pyrimidino[1,2-c]pyrimidine, 1,2,3,4-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6965,O=c1nccc2n1CCCN2,"InChI=1S/C7H9N3O/c11-7-9-4-2-6-8-3-1-5-10(6)7/h2,4,8H,1,3,5H2",pKaH2,not_stated,14,,O5,Uncertain,U1,,,"pyrimidino[1,2-c]pyrimidine, 1,2,3,4-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,~14, -perrin_supp6966,Cn1ccc2c(N)ncnc21,"InChI=1S/C7H8N4/c1-11-3-2-5-6(8)9-4-10-7(5)11/h2-4H,1H3,(H2,8,9,10)",pKaH1,5.25,not_stated,insufficient details,O,Uncertain,H17,,,"7H-Pyrrolo[2,3-d]pyrimidine, 4-amino-7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp6966,Cn1ccc2c(N)ncnc21,"InChI=1S/C7H8N4/c1-11-3-2-5-6(8)9-4-10-7(5)11/h2-4H,1H3,(H2,8,9,10)",pKaH1,5.02,not_stated,insufficient details,E,Uncertain,H17,,,"7H-Pyrrolo[2,3-d]pyrimidine, 4-amino-7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp6967,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1",pKaH1,5.3,,,,,S63,,,"7H-Pyrrolo[2,3-d]pyrimidine, 4-amino-7-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6968,Cn1ccc2c(Cl)ncnc21,"InChI=1S/C7H6ClN3/c1-11-3-2-5-6(8)9-4-10-7(5)11/h2-4H,1H3",pKaH1,2.06,not_stated,Insufficient details,O,Uncertain,H17,,,"7H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6969,Cc1c(Cc2ccccc2)sc2nc(N)nc(N)c12,"InChI=1S/C14H14N4S/c1-8-10(7-9-5-3-2-4-6-9)19-13-11(8)12(15)17-14(16)18-13/h2-6H,7H2,1H3,(H4,15,16,17,18)",pKaH1,4.9,20,,O5,Approximate,R25,,,"thieno[2,3-d]pyrimidine, 2,4-diamino-6-benzyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6970,Nc1nc(N)c2c(-c3ccc(Br)cc3)csc2n1,"InChI=1S/C12H9BrN4S/c13-7-3-1-6(2-4-7)8-5-18-11-9(8)10(14)16-12(15)17-11/h1-5H,(H4,14,15,16,17)",pKaH1,4.47,20,,O5,Approximate,R25,,,"thieno[2,3-d]pyrimidine, 2,4-diamino-5-(p-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6971,Cc1cn2cccnc2n1,"InChI=1S/C7H7N3/c1-6-5-10-4-2-3-8-7(10)9-6/h2-5H,1H3",pKaH1,5.1,20,I=0.01,O5,Approximate,B76,,,"1,3a,7-Triazaindene, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6972,Cc1cc(C)n2cc(C)nc2n1,"InChI=1S/C9H11N3/c1-6-4-8(3)12-5-7(2)11-9(12)10-6/h4-5H,1-3H3",pKaH1,6.07,20,I=0.01,O5,Approximate,B76,,,"1,3a,7-Triazaindene, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6973,c1ncc2[nH]ccc2n1,"InChI=1S/C6H5N3/c1-2-8-6-3-7-4-9-5(1)6/h1-4,8H",pKaH1,4.24,20,"C=2x10-5M, in acetate and formate buffers",O5,Approximate,A10,,,"1,4,6-Triazaindene","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6973,c1ncc2[nH]ccc2n1,"InChI=1S/C6H5N3/c1-2-8-6-3-7-4-9-5(1)6/h1-4,8H",pKa1,13.16,20,"C=2x10-5M, in aq. KOH oslutions",O7,Uncertain,A10,,,"1,4,6-Triazaindene","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,,KOH -perrin_supp6974,c1cnc2cncnc2c1,InChI=1S/C7H5N3/c1-2-6-7(9-3-1)4-8-5-10-6/h1-5H,pKaH1(eq),4.11,20,"equilibrium pK, covalent hydration occurs",O5,Approximate,A40,,,"1,3,5-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6974,c1cnc2cncnc2c1,InChI=1S/C7H5N3/c1-2-6-7(9-3-1)4-8-5-10-6/h1-5H,pKaH1,1.36,20,"True pK, from rapid-reaction measurements",O6,Approximate,B111,,,"1,3,5-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp6975,OC1NC=Nc2cccnc21,"InChI=1S/C7H7N3O/c11-7-6-5(9-4-10-7)2-1-3-8-6/h1-4,7,11H,(H,9,10)",pKaH1,6.46,20,"Measurements extrapolated to zero time, neutral molecule reverts quickly to 1,3,5-triazanaphthalene",O5,Approximate,A40,,,"1,3,5-Triazanaphthalene, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6976,c1cc2cncnc2cn1,InChI=1S/C7H5N3/c1-2-8-4-7-6(1)3-9-5-10-7/h1-5H,pKaH1(eq),4.7,20,"C=10-3M, equilibrium pK, covalent hydration occurs",E3bg,Approximate,A40,,,"1,3,7-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6976,c1cc2cncnc2cn1,InChI=1S/C7H5N3/c1-2-8-4-7-6(1)3-9-5-10-7/h1-5H,pKaH1,1.81,20,"true pK, from rapid-reaction measurements",O6,Approximate,B111,,,"1,3,7-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6977,OC1NC=Nc2cnccc21,"InChI=1S/C7H7N3O/c11-7-5-1-2-8-3-6(5)9-4-10-7/h1-4,7,11H,(H,9,10)",pKaH1,6.35,20,"Measurements extrapolated to zero time, neutral molecule reverts quickly to 1,3,7-triazanaphthalene",O5,Approximate,A40,,,"1,3,7-Triazanaphthalene, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6978,c1cnc2ncncc2c1,InChI=1S/C7H5N3/c1-2-6-4-8-5-10-7(6)9-3-1/h1-5H,pKaH1,3.85,20,"C=10-3M, equilibrium pK, covalent hydration occurs",E3bg,Approximate,A40,,,"1,3,8-Triazanaphthalene-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6978,c1cnc2ncncc2c1,InChI=1S/C7H5N3/c1-2-6-4-8-5-10-7(6)9-3-1/h1-5H,pKaH1,~1.0,20,"True pK, from rapid-reaction measurements",O6,Uncertain,B111,,,"1,3,8-Triazanaphthalene-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6979,Nc1nc(N)c2cccnc2n1,"InChI=1S/C7H7N5/c8-5-4-2-1-3-10-6(4)12-7(9)11-5/h1-3H,(H4,8,9,10,11,12)",pKaH1,6.62,20,,O5,Approximate,R25,,,"1,3,8-Triazanaphthalene, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6980,Cc1c(Cc2ccccc2)cnc2nc(N)nc(N)c12,"InChI=1S/C15H15N5/c1-9-11(7-10-5-3-2-4-6-10)8-18-14-12(9)13(16)19-15(17)20-14/h2-6,8H,7H2,1H3,(H4,16,17,18,19,20)",pKaH1,6.98,20,,O5,Approximate,R25,,,"1,3,8-Triazanaphthalene, 2,4-diamino-6-benzyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6981,OC1NC=Nc2ncccc21,"InChI=1S/C7H7N3O/c11-7-5-2-1-3-8-6(5)9-4-10-7/h1-4,7,11H,(H,8,9,10)",pKaH1,6.56,20,"Measurements extrapolated to zero time, neutral molecule reverts quickly to 1,3,8-triazanaphthalene",O5,Approximate,A40,,,"1,3,8-Triazanaphthalene, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6982,Oc1cnc2ncccc2n1,"InChI=1S/C7H5N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-4H,(H,10,11)",pKaH1,2.7,20,pK values of anhydrous species,O5,Approximate,A14,,,"1,4,5-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6982,Oc1cnc2ncccc2n1,"InChI=1S/C7H5N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-4H,(H,10,11)",pKa1,7.91,20,pK values of anhydrous species,O5,Approximate,A14,,,"1,4,5-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6982,Oc1cnc2ncccc2n1,"InChI=1S/C7H5N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-4H,(H,10,11)",pKaH1,3.93,20,"equilibrium pK, cation covalently hydrated",O5,Approximate,A14,,,"1,4,5-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6983,Oc1ccc2nccnc2n1,"InChI=1S/C7H5N3O/c11-6-2-1-5-7(10-6)9-4-3-8-5/h1-4H,(H,9,10,11)",pKaH1,-1.2,20,C=0.005M,O6,Uncertain,A14,,,"1,4,5-Triazanaphthalene, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6983,Oc1ccc2nccnc2n1,"InChI=1S/C7H5N3O/c11-6-2-1-5-7(10-6)9-4-3-8-5/h1-4H,(H,9,10,11)",pKa1,9.52,20,C=0.005M,E3bg,Approximate,A14,,,"1,4,5-Triazanaphthalene, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6984,c1cc2nccnc2cn1,InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H,pKaH1,2.42,20,"true pK, from rapid-reaction measurements",O5,Approximate,B111,,,"1,4,6-Triazanaphthalene-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6984,c1cc2nccnc2cn1,InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H,pKaH1,2.57,20,"true pK, by rapid-flow measurements",O5,Approximate,A13,,,"1,4,6-Triazanaphthalene-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6985,Nc1cc2nccnc2cn1,"InChI=1S/C7H6N4/c8-7-3-5-6(4-11-7)10-2-1-9-5/h1-4H,(H2,8,11)",pKaH1,3.13,20,I=0.01,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6986,Clc1cc2nccnc2cn1,InChI=1S/C7H4ClN3/c8-7-3-5-6(4-11-7)10-2-1-9-5/h1-4H,pKaH1,1.22,20,"Ho scale, aq. HCl solutions",O6,Approximate,A13,,,"1,4,6-Triazanaphthalene, 7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp6987,Cc1nc2cnccc2n(C)c1=O,"InChI=1S/C9H9N3O/c1-6-9(13)12(2)8-3-4-10-5-7(8)11-6/h3-5H,1-2H3",pKaH1,3.95,20,I=0.01,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 1,2-dihydro-1,3-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6988,Cc1nc2ccncc2n(C)c1=O,"InChI=1S/C9H9N3O/c1-6-9(13)12(2)8-5-10-4-3-7(8)11-6/h3-5H,1-2H3",pKaH1,4.33,20,"equilibrium pK, I=0.01",O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 3,4-dihydro-2,4-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6990,Cc1nc2ccncc2nc1C,"InChI=1S/C9H9N3/c1-6-7(2)12-9-5-10-4-3-8(9)11-6/h3-5H,1-2H3",pKaH1,3.28,20,,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6991,Oc1cnc2cnccc2n1,"InChI=1S/C7H5N3O/c11-7-4-9-6-3-8-2-1-5(6)10-7/h1-4H,(H,10,11)",pKaH1,3.75,20,,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6991,Oc1cnc2cnccc2n1,"InChI=1S/C7H5N3O/c11-7-4-9-6-3-8-2-1-5(6)10-7/h1-4H,(H,10,11)",pKa1,7.91,20,,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6992,Oc1cnc2ccncc2n1,"InChI=1S/C7H5N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-4H,(H,10,11)",pKaH1,6.78,20,"C=0.001M, equilibrium pK",E3bg,Uncertain,A13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6992,Oc1cnc2ccncc2n1,"InChI=1S/C7H5N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-4H,(H,10,11)",pKaH1,7.2,20,"pK of covalently hydrated species, rapid-titration",E3bg,Uncertain,A13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6992,Oc1cnc2ccncc2n1,"InChI=1S/C7H5N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-4H,(H,10,11)",pKa1,7.33,20,anion formation from anhydrous species,E3bg,Uncertain,A13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6992,Oc1cnc2ccncc2n1,"InChI=1S/C7H5N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-4H,(H,10,11)",pKa1,7.49,20,equilibrium pK for anion formation,E3bg,Uncertain,A13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6993,Cc1nc2cnccc2nc1O,"InChI=1S/C8H7N3O/c1-5-8(12)11-6-2-3-9-4-7(6)10-5/h2-4H,1H3,(H,11,12)",pKaH1,4.1,20,I=0.01,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6993,Cc1nc2cnccc2nc1O,"InChI=1S/C8H7N3O/c1-5-8(12)11-6-2-3-9-4-7(6)10-5/h2-4H,1H3,(H,11,12)",pKa1,8.68,20,I=0.01,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6994,Cc1nc2ccncc2nc1O,"InChI=1S/C8H7N3O/c1-5-8(12)11-7-4-9-3-2-6(7)10-5/h2-4H,1H3,(H,11,12)",pKaH1(eq),4.56,20,equilibrium pK values,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6994,Cc1nc2ccncc2nc1O,"InChI=1S/C8H7N3O/c1-5-8(12)11-7-4-9-3-2-6(7)10-5/h2-4H,1H3,(H,11,12)",pKaH2(eq),8.33,20,equilibrium pK values,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6994,Cc1nc2ccncc2nc1O,"InChI=1S/C8H7N3O/c1-5-8(12)11-7-4-9-3-2-6(7)10-5/h2-4H,1H3,(H,11,12)",pKaH1(hydrate),7.12,20,pK of covalently hydrated species,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6995,Cc1cnc2ccncc2n1,"InChI=1S/C8H7N3/c1-6-4-10-7-2-3-9-5-8(7)11-6/h2-5H,1H3",pKaH1,2.82,20,true pK by rapid-flow measurements,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6995,Cc1cnc2ccncc2n1,"InChI=1S/C8H7N3/c1-6-4-10-7-2-3-9-5-8(7)11-6/h2-5H,1H3",pKaH1,3.81,20,"equilibrium pK, cation covalently hydrated",E3bg,Approximate,A13,,,"1,4,6-Triazanaphthalene, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6995,Cc1cnc2ccncc2n1,"InChI=1S/C8H7N3/c1-6-4-10-7-2-3-9-5-8(7)11-6/h2-5H,1H3",pKaH1,~9.2,20,pk of covalently hydrated species,O5,Uncertain,A13,,,"1,4,6-Triazanaphthalene, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6996,CC(=O)NN1C=C2OC(C)N=C2N(NC(C)=O)C1,"InChI=1S/C10H15N5O3/c1-6(16)12-14-4-9-10(11-8(3)18-9)15(5-14)13-7(2)17/h4,8H,5H2,1-3H3,(H,12,16)(H,13,17)",pKaH1,1.48,20,,O6,Approximate,P35,,,"oxazolo[4,5-d]pyrimidine, 4,6-bisacetamido-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp6997,CC(=O)Nc1ncc2ncc(O)nc2n1,"InChI=1S/C8H7N5O2/c1-4(14)11-8-10-2-5-7(13-8)12-6(15)3-9-5/h2-3H,1H3,(H2,10,11,12,13,14,15)",pKaH1,1.12,20,,O,Uncertain,P34,,,"pteridine, 2-acetamido-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6997,CC(=O)Nc1ncc2ncc(O)nc2n1,"InChI=1S/C8H7N5O2/c1-4(14)11-8-10-2-5-7(13-8)12-6(15)3-9-5/h2-3H,1H3,(H2,10,11,12,13,14,15)",pKa1,6.79,20,,E3bg,Uncertain,P34,,,"pteridine, 2-acetamido-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6998,CC(=O)Cc1nc2nc(N)nc(O)c2n(Cc2ccccc2)c1=O,"InChI=1S/C16H15N5O3/c1-9(22)7-11-15(24)21(8-10-5-3-2-4-6-10)12-13(18-11)19-16(17)20-14(12)23/h2-6H,7-8H2,1H3,(H3,17,19,20,23)",pKaH1,1.04,20,Ho scale,O6,Approximate,B25,,,"pteridine, 7-acetonyl-2-amino-5-benzyl-5,6-dihydro-4-hydroxy-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6998,CC(=O)Cc1nc2nc(N)nc(O)c2n(Cc2ccccc2)c1=O,"InChI=1S/C16H15N5O3/c1-9(22)7-11-15(24)21(8-10-5-3-2-4-6-10)12-13(18-11)19-16(17)20-14(12)23/h2-6H,7-8H2,1H3,(H3,17,19,20,23)",pKa1,8.59,20,Ho scale,O5,Approximate,B25,,,"pteridine, 7-acetonyl-2-amino-5-benzyl-5,6-dihydro-4-hydroxy-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp6999,CC(=O)CC1=Nc2c(O)nc(N)nc2N(C)C1,"InChI=1S/C10H13N5O2/c1-5(16)3-6-4-15(2)8-7(12-6)9(17)14-10(11)13-8/h3-4H2,1-2H3,(H3,11,13,14,17)",pKaH1,-1.35,20,,O6,Uncertain,B25,,,"pteridine, 6-acetonyl-2-amino-7,8-dihydro-4-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp6999,CC(=O)CC1=Nc2c(O)nc(N)nc2N(C)C1,"InChI=1S/C10H13N5O2/c1-5(16)3-6-4-15(2)8-7(12-6)9(17)14-10(11)13-8/h3-4H2,1-2H3,(H3,11,13,14,17)",pKa1,8.36,20,,O5,Uncertain,B25,,,"pteridine, 6-acetonyl-2-amino-7,8-dihydro-4-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7000,CC(=O)CC1=Nc2c(O)nc(N)nc2N(c2ccccc2)C1,"InChI=1S/C15H15N5O2/c1-9(21)7-10-8-20(11-5-3-2-4-6-11)13-12(17-10)14(22)19-15(16)18-13/h2-6H,7-8H2,1H3,(H3,16,18,19,22)",pKaH1,-0.97,20,Ho scale,O6,Uncertain,B25,,,"pteridine, 6-acetonyl-2-amino-7,8-dihydro-4-hydroxy-8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7000,CC(=O)CC1=Nc2c(O)nc(N)nc2N(c2ccccc2)C1,"InChI=1S/C15H15N5O2/c1-9(21)7-10-8-20(11-5-3-2-4-6-11)13-12(17-10)14(22)19-15(16)18-13/h2-6H,7-8H2,1H3,(H3,16,18,19,22)",pKa1,8.47,20,Ho scale,O5,Uncertain,B25,,,"pteridine, 6-acetonyl-2-amino-7,8-dihydro-4-hydroxy-8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7001,CC(=O)N1CCNc2nc(N(C)C)nc(N(C)C)c21,"InChI=1S/C12H20N6O/c1-8(19)18-7-6-13-10-9(18)11(16(2)3)15-12(14-10)17(4)5/h6-7H2,1-5H3,(H,13,14,15)",pKaH1,5.84,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 5-acetyl-2,4-bisdimethylamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7001a,CC(=O)N1CCNc2nc(N)nc(N)c21,"InChI=1S/C8H12N6O/c1-4(15)14-3-2-11-7-5(14)6(9)12-8(10)13-7/h2-3H2,1H3,(H5,9,10,11,12,13)",pKaH1,5.84,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 5-acetyl-2,4-diamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7002,C=CCNc1nc(C)c2nc(C)c(C)nc2n1,"InChI=1S/C12H15N5/c1-5-6-13-12-16-9(4)10-11(17-12)15-8(3)7(2)14-10/h5H,1,6H2,2-4H3,(H,13,15,16,17)",pKaH1,3.77,20,,O5,Approximate,B80,,,"pteridine, 2-allylamino-4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7003,Nc1ncc2nccnc2n1,"InChI=1S/C6H5N5/c7-6-10-3-4-5(11-6)9-2-1-8-4/h1-3H,(H2,7,9,10,11)",pKaH1,4.35,not_stated,C=2x10-4M,Polarog.,Uncertain,K27,,,"pteridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7004,Nc1cnc2cncnc2n1,"InChI=1S/C6H5N5/c7-5-2-9-4-1-8-3-10-6(4)11-5/h1-3H,(H2,7,8,10,11)",pKaH1,2.21,20,C=0.01M,E3bg,Approximate,B89,,,"pteridine, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7006,Cc1nc2c(N)nc(=O)nc-2n(Cc2ccccc2)c1C,"InChI=1S/C15H15N5O/c1-9-10(2)20(8-11-6-4-3-5-7-11)14-12(17-9)13(16)18-15(21)19-14/h3-7H,8H2,1-2H3,(H2,16,18,21)",pKaH1,5.05,4,,O5,Uncertain,P30,,,"pteridine, 4-amino-8-benzyl-2,8-dihydro-6,7-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7006,Cc1nc2c(N)nc(=O)nc-2n(Cc2ccccc2)c1C,"InChI=1S/C15H15N5O/c1-9-10(2)20(8-11-6-4-3-5-7-11)14-12(17-9)13(16)18-15(21)19-14/h3-7H,8H2,1-2H3,(H2,16,18,21)",pKa1,11.44,4,,O5,Uncertain,P30,,,"pteridine, 4-amino-8-benzyl-2,8-dihydro-6,7-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7007,CC(C)Oc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C,"InChI=1S/C11H13N5O4/c1-4(2)20-8-5-7(14-11(12)15-8)16(3)9(17)6(13-5)10(18)19/h4H,1-3H3,(H,18,19)(H2,12,14,15)",pKaH1,-0.76,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-carboxy-7,8-dihydro-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7007,CC(C)Oc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C,"InChI=1S/C11H13N5O4/c1-4(2)20-8-5-7(14-11(12)15-8)16(3)9(17)6(13-5)10(18)19/h4H,1-3H3,(H,18,19)(H2,12,14,15)",pKa1,3.53,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-carboxy-7,8-dihydro-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7008,COc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C,"InChI=1S/C9H9N5O4/c1-14-5-3(6(18-2)13-9(10)12-5)11-4(7(14)15)8(16)17/h1-2H3,(H,16,17)(H2,10,12,13)",pKaH1,-0.4,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-carboxy-7,8-dihydro-4-methoxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7008,COc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C,"InChI=1S/C9H9N5O4/c1-14-5-3(6(18-2)13-9(10)12-5)11-4(7(14)15)8(16)17/h1-2H3,(H,16,17)(H2,10,12,13)",pKa1,3.36,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-carboxy-7,8-dihydro-4-methoxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7009,CC(C)Oc1nc(N)nc2nc(O)c(C(=O)O)nc12,"InChI=1S/C10H11N5O4/c1-3(2)19-8-4-6(14-10(11)15-8)13-7(16)5(12-4)9(17)18/h3H,1-2H3,(H,17,18)(H3,11,13,14,15,16)",pKaH1,0.35,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-carboxy-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7009,CC(C)Oc1nc(N)nc2nc(O)c(C(=O)O)nc12,"InChI=1S/C10H11N5O4/c1-3(2)19-8-4-6(14-10(11)15-8)13-7(16)5(12-4)9(17)18/h3H,1-2H3,(H,17,18)(H3,11,13,14,15,16)",pKa1,3.71,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-carboxy-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7009,CC(C)Oc1nc(N)nc2nc(O)c(C(=O)O)nc12,"InChI=1S/C10H11N5O4/c1-3(2)19-8-4-6(14-10(11)15-8)13-7(16)5(12-4)9(17)18/h3H,1-2H3,(H,17,18)(H3,11,13,14,15,16)",pKa2,8.32,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-carboxy-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7010,Nc1ncnc2nc(Cl)cnc12,"InChI=1S/C6H4ClN5/c7-3-1-9-4-5(8)10-2-11-6(4)12-3/h1-2H,(H2,8,10,11,12)",pKaH1,2.7,20,I=0.01,O5,Approximate,B89,,,"pteridine, 4-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7011,Nc1cnc2c(Cl)ncnc2n1,"InChI=1S/C6H4ClN5/c7-5-4-6(11-2-10-5)12-3(8)1-9-4/h1-2H,(H2,8,10,11,12)",pKaH1,0.81,20,I=0.01,O6,Approximate,B89,,,"pteridine, 7-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7012,Nc1nc(O)c2ncc(Cl)nc2n1,"InChI=1S/C6H4ClN5O/c7-2-1-9-3-4(10-2)11-6(8)12-5(3)13/h1H,(H3,8,10,11,12,13)",pKaH1,1.6,20,,"O5, O6",Uncertain,P33,,,"pteridine, 2-amino-7-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7012,Nc1nc(O)c2ncc(Cl)nc2n1,"InChI=1S/C6H4ClN5O/c7-2-1-9-3-4(10-2)11-6(8)12-5(3)13/h1H,(H3,8,10,11,12,13)",pKa1,7.65,20,,"O5, O6",Uncertain,P33,,,"pteridine, 2-amino-7-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7013,CC(C)Oc1nc(N)nc2nc(O)c(C#N)nc12,"InChI=1S/C10H10N6O2/c1-4(2)18-9-6-7(15-10(12)16-9)14-8(17)5(3-11)13-6/h4H,1-2H3,(H3,12,14,15,16,17)",pKaH1,-0.17,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-cyano-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7013,CC(C)Oc1nc(N)nc2nc(O)c(C#N)nc12,"InChI=1S/C10H10N6O2/c1-4(2)18-9-6-7(15-10(12)16-9)14-8(17)5(3-11)13-6/h4H,1-2H3,(H3,12,14,15,16,17)",pKa1,5.95,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-cyano-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7014,NC1=Nc2nccnc2CN1,"InChI=1S/C6H7N5/c7-6-10-3-4-5(11-6)9-2-1-8-4/h1-2H,3H2,(H3,7,9,10,11)",pKaH1,7.68,20,I=0.01,O5,Approximate,A19,,,"pteridine, 2-amino-3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7015,NC1=Nc2nccnc2C(c2c(O)ncnc2O)N1,"InChI=1S/C10H9N7O2/c11-10-16-5(4-8(18)14-3-15-9(4)19)6-7(17-10)13-2-1-12-6/h1-3,5H,(H3,11,13,16,17)(H2,14,15,18,19)",pKaH1,8.49,20,I=0.01,O5,Approximate,A19,,,"pteridine, 2-amino-3,4-dihydro-4-(4,6-dihydroxypyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7016,NC1=Nc2nccnc2C(c2c(O)nc(S)nc2O)N1,"InChI=1S/C10H9N7O2S/c11-9-14-4(5-6(15-9)13-2-1-12-5)3-7(18)16-10(20)17-8(3)19/h1-2,4H,(H3,11,13,14,15)(H3,16,17,18,19,20)",pKaH1,8.31,20,I=0.01,O5,Approximate,A19,,,"pteridine, 2-amino-3,4-dihydro-4-(4,6-dihydroxy-2-thiopyrimidin-5-yl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7017,CC1(C)CC(=O)C(C2NC(N)=Nc3nccnc32)C(=O)C1,"InChI=1S/C14H17N5O2/c1-14(2)5-7(20)9(8(21)6-14)10-11-12(17-4-3-16-11)19-13(15)18-10/h3-4,9-10H,5-6H2,1-2H3,(H3,15,17,18,19)",pKaH1,8.83,20,I=0.01,O5,Approximate,A19,,,"pteridine, 2-amino-3,4-dihydro-4-(4,4-dimethyl-2,6-dioxocyclohexyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7018,Cc1nc2c(N)ncn(C)c-2nc1=O,"InChI=1S/C8H9N5O/c1-4-8(14)12-7-5(11-4)6(9)10-3-13(7)2/h3H,9H2,1-2H3",pKaH1,1.97,20,"Ho scale, aq. HCl solutions",O6,Approximate,B90,,,"pteridine, 4-amino-1,7-dihydro-1,6-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7018,Cc1nc2c(N)ncn(C)c-2nc1=O,"InChI=1S/C8H9N5O/c1-4-8(14)12-7-5(11-4)6(9)10-3-13(7)2/h3H,9H2,1-2H3",pKa1,13.82,20,"Ho scale, aq. HCl solutions",O7,Approximate,B90,,,"pteridine, 4-amino-1,7-dihydro-1,6-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,HCl -perrin_supp7019,Cc1nc2c(N)nc(=O)nc-2n(-c2ccccc2)c1C,"InChI=1S/C14H13N5O/c1-8-9(2)19(10-6-4-3-5-7-10)13-11(16-8)12(15)17-14(20)18-13/h3-7H,1-2H3,(H2,15,17,20)",pKaH1,4.89,20,,O5,Uncertain,P30,,,"pteridine, 4-amino-2,8-dihydro-6,7-dimethyl-2-oxo-8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7020,NC1=Nc2nccnc2C(O)N1,"InChI=1S/C6H7N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2,5,12H,(H3,7,9,10,11)",pKaH1,6.46,20,"rapid-reaction measurements, neutral molecule quickly reverts to 2-aminopteridine by loss of a molecule of water",O5,Approximate,A19,,,"pteridine, 2-amino-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7021,CC1=Nc2c(O)nc(N)nc2NC1C,"InChI=1S/C8H11N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h4H,1-2H3,(H4,9,11,12,13,14)",pKaH1,4.16,20,,E3bg,Approximate,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7021,CC1=Nc2c(O)nc(N)nc2NC1C,"InChI=1S/C8H11N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h4H,1-2H3,(H4,9,11,12,13,14)",pKa1,11.09,20,,O,Uncertain,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7022,Cc1nc2c(O)nc(N)nc2n(C)c1=O,"InChI=1S/C8H9N5O2/c1-3-7(15)13(2)5-4(10-3)6(14)12-8(9)11-5/h1-2H3,(H3,9,11,12,14)",pKaH1,-0.2,20,,O6,Uncertain,B25,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7022,Cc1nc2c(O)nc(N)nc2n(C)c1=O,"InChI=1S/C8H9N5O2/c1-3-7(15)13(2)5-4(10-3)6(14)12-8(9)11-5/h1-2H3,(H3,9,11,12,14)",pKa1,8.54,20,,O5,Uncertain,B25,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7023,CC1(C)Nc2nc(N)nc(O)c2N=C1c1ccccc1,"InChI=1S/C14H15N5O/c1-14(2)10(8-6-4-3-5-7-8)16-9-11(19-14)17-13(15)18-12(9)20/h3-7H,1-2H3,(H4,15,17,18,19,20)",pKaH1,2.89,20,,O,Uncertain,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-7,7-dimethyl-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7023,CC1(C)Nc2nc(N)nc(O)c2N=C1c1ccccc1,"InChI=1S/C14H15N5O/c1-14(2)10(8-6-4-3-5-7-8)16-9-11(19-14)17-13(15)18-12(9)20/h3-7H,1-2H3,(H4,15,17,18,19,20)",pKa1,11.1,20,,O,Uncertain,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-7,7-dimethyl-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7024,Cc1nc2c(OC(C)C)nc(N)nc2n(CCO)c1=O,"InChI=1S/C12H17N5O3/c1-6(2)20-10-8-9(15-12(13)16-10)17(4-5-18)11(19)7(3)14-8/h6,18H,4-5H2,1-3H3,(H2,13,15,16)",pKaH1,0.74,20,,O6,Uncertain,P32,,,"pteridine, 2-amino-7,8-dihydro-8-(2-hydroxyethyl)-4-isopropyloxy-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7025,CC(C)Oc1nc(N)nc2c1nc(O)c(=O)n2C,"InChI=1S/C10H13N5O3/c1-4(2)18-8-5-6(13-10(11)14-8)15(3)9(17)7(16)12-5/h4H,1-3H3,(H,12,16)(H2,11,13,14)",pKaH1,0.53,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-7,8-dihydro-6-hydroxy-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7025,CC(C)Oc1nc(N)nc2c1nc(O)c(=O)n2C,"InChI=1S/C10H13N5O3/c1-4(2)18-8-5-6(13-10(11)14-8)15(3)9(17)7(16)12-5/h4H,1-3H3,(H,12,16)(H2,11,13,14)",pKa1,8.53,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-7,8-dihydro-6-hydroxy-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7026,CC1=Nc2c(O)nc(N)nc2NC1,"InChI=1S/C7H9N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H2,1H3,(H4,8,9,11,12,13)",pKaH1,4.17,20,,E3bg,Approximate,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7026,CC1=Nc2c(O)nc(N)nc2NC1,"InChI=1S/C7H9N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H2,1H3,(H4,8,9,11,12,13)",pKa1,10.85,20,,O,Uncertain,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7027,Cn1c(N)nc2ncc(O)nc2c1=O,"InChI=1S/C7H7N5O2/c1-12-6(14)4-5(11-7(12)8)9-2-3(13)10-4/h2H,1H3,(H,10,13)(H2,8,9,11)",pKaH1,1.6,20,Insufficient details,O,Uncertain,P31,,,"pteridine, 2-amino-3,4-dihydro-6-hydroxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7027,Cn1c(N)nc2ncc(O)nc2c1=O,"InChI=1S/C7H7N5O2/c1-12-6(14)4-5(11-7(12)8)9-2-3(13)10-4/h2H,1H3,(H,10,13)(H2,8,9,11)",pKa1,6.7,20,Insufficient details,O,Uncertain,P31,,,"pteridine, 2-amino-3,4-dihydro-6-hydroxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7028,CC1=Nc2c(O)nc(N)nc2NC1(C)C,"InChI=1S/C9H13N5O/c1-4-9(2,3)14-6-5(11-4)7(15)13-8(10)12-6/h1-3H3,(H4,10,12,13,14,15)",pKaH1,4.24,20,,E3bg,Uncertain,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,7,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7028,CC1=Nc2c(O)nc(N)nc2NC1(C)C,"InChI=1S/C9H13N5O/c1-4-9(2,3)14-6-5(11-4)7(15)13-8(10)12-6/h1-3H3,(H4,10,12,13,14,15)",pKa1,11.05,20,,O,Uncertain,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,7,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7030,Cc1nc2c(OC(C)C)nc(N)nc2n(C)c1=O,"InChI=1S/C11H15N5O2/c1-5(2)18-9-7-8(14-11(12)15-9)16(4)10(17)6(3)13-7/h5H,1-4H3,(H2,12,14,15)",pKaH1,0.4,20,,O6,Uncertain,B32,,,"pteridine, 2-amino-7,8-dihydro-4-isopropyloxy-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7031,CC(C)Oc1nc(N)nc2c1ncc(=O)n2C,"InChI=1S/C10H13N5O2/c1-5(2)17-9-7-8(13-10(11)14-9)15(3)6(16)4-12-7/h4-5H,1-3H3,(H2,11,13,14)",pKaH1,0.17,20,,O6,Uncertain,P32,,,"pteridine, 2-amino-7,8-dihydro-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7033,COc1cnc2nc(N)n(C)c(=O)c2n1,"InChI=1S/C8H9N5O2/c1-13-7(14)5-6(12-8(13)9)10-3-4(11-5)15-2/h3H,1-2H3,(H2,9,10,12)",pKaH1,2.5,20,,O,Uncertain,P31,,,"pteridine, 2-amino-3,4-dihydro-6-methoxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7034,COc1nc(N)nc2c1ncc(=O)n2C,"InChI=1S/C8H9N5O2/c1-13-4(14)3-10-5-6(13)11-8(9)12-7(5)15-2/h3H,1-2H3,(H2,9,11,12)",pKaH1,0.21,20,,O6,Uncertain,P32,,,"pteridine, 2-amino-7,8-dihydro-4-methoxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7035,Cn1ccnc2c(=O)nc(N)nc1-2,"InChI=1S/C7H7N5O/c1-12-3-2-9-4-5(12)10-7(8)11-6(4)13/h2-3H,1H3,(H2,8,11,13)",pKaH1,5.32,20,,O5,Uncertain,P29,,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7035,Cn1ccnc2c(=O)nc(N)nc1-2,"InChI=1S/C7H7N5O/c1-12-3-2-9-4-5(12)10-7(8)11-6(4)13/h2-3H,1H3,(H2,8,11,13)",pKa1,12.37,20,,O5,Uncertain,P29,,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7036,Cn1c(=O)cnc2cnc(N)nc21,"InChI=1S/C7H7N5O/c1-12-5(13)3-9-4-2-10-7(8)11-6(4)12/h2-3H,1H3,(H2,8,10,11)",pKaH1,2.05,,,O,Uncertain,P34,,,"pteridine, 2-amino-7,8-dihydro-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7037,Cn1c(=O)nc(N)c2nccnc21,"InChI=1S/C7H7N5O/c1-12-6-4(9-2-3-10-6)5(8)11-7(12)13/h2-3H,1H3,(H2,8,11,13)",pKaH1,2.79,20,,O5,Uncertain,P30,,,"pteridine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7038,Cn1cnc(N)c2ncc(=O)nc1-2,"InChI=1S/C7H7N5O/c1-12-3-10-6(8)5-7(12)11-4(13)2-9-5/h2-3H,8H2,1H3",pKaH1,1.7,20,"Ho scale, aq. HCl solutions",O6,Approximate,B90,,,"pteridine, 4-amino-1,7-dihydro-1-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7038,Cn1cnc(N)c2ncc(=O)nc1-2,"InChI=1S/C7H7N5O/c1-12-3-10-6(8)5-7(12)11-4(13)2-9-5/h2-3H,8H2,1H3",pKa1,13.24,20,"Ho scale, aq. HCl solutions",O7,Approximate,B90,,,"pteridine, 4-amino-1,7-dihydro-1-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,HCl -perrin_supp7039,Cn1c(=O)cnc2c(N)ncnc21,"InChI=1S/C7H7N5O/c1-12-4(13)2-9-5-6(8)10-3-11-7(5)12/h2-3H,1H3,(H2,8,10,11)",pKaH1,2.15,20,,O5,Uncertain,S43,,,"pteridine, 4-amino-7,8-dihydro-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7040,Cn1cnc(=O)c2ncc(N)nc21,"InChI=1S/C7H7N5O/c1-12-3-10-7(13)5-6(12)11-4(8)2-9-5/h2-3H,1H3,(H2,8,11)",pKaH1,2.33,20,I=0.01,O5,Approximate,B89,,,"pteridine, 7-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7041,Cn1c(N)cnc2c(=O)ncnc1-2,"InChI=1S/C7H7N5O/c1-12-4(8)2-9-5-6(12)10-3-11-7(5)13/h2-3H,8H2,1H3",pKaH1,6.28,20,I=0.01,O5,Approximate,B89,,,"pteridine, 7-amino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7042,Cn1c2nc(N)nc(=O)c-2nc(-c2ccccc2)c1-c1ccccc1,"InChI=1S/C19H15N5O/c1-24-16(13-10-6-3-7-11-13)14(12-8-4-2-5-9-12)21-15-17(24)22-19(20)23-18(15)25/h2-11H,1H3,(H2,20,23,25)",pKaH1,5.34,20,,O5,Uncertain,P29,,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7042,Cn1c2nc(N)nc(=O)c-2nc(-c2ccccc2)c1-c1ccccc1,"InChI=1S/C19H15N5O/c1-24-16(13-10-6-3-7-11-13)14(12-8-4-2-5-9-12)21-15-17(24)22-19(20)23-18(15)25/h2-11H,1H3,(H2,20,23,25)",pKa1,11.76,20,,O5,Uncertain,P29,,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7043,NC1=Nc2nccnc2C(C[N+](=O)[O-])N1,"InChI=1S/C7H8N6O2/c8-7-11-4(3-13(14)15)5-6(12-7)10-2-1-9-5/h1-2,4H,3H2,(H3,8,10,11,12)",pKaH1,7.2,20,I=0.01,O5,Approximate,A19,,,"pteridine, 2-amino-3,4-dihydro-4-nitromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7044,NC1=Nc2nccnc2C(c2c(O)nc(O)nc2O)N1,"InChI=1S/C10H9N7O3/c11-9-14-4(5-6(15-9)13-2-1-12-5)3-7(18)16-10(20)17-8(3)19/h1-2,4H,(H3,11,13,14,15)(H3,16,17,18,19,20)",pKaH1,8.39,20,I=0.01,O5,Approximate,A19,,,"pteridine, 2-amino-3,4-dihydro-4-(2,4,6-trihydroxypyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7045,Cc1nc2c(=O)nc(N)nc-2n(C)c1C,"InChI=1S/C9H11N5O/c1-4-5(2)14(3)7-6(11-4)8(15)13-9(10)12-7/h1-3H3,(H2,10,13,15)",pKaH1,6.13,20,C=0.001M,E3bg,Approximate,P29,,,"pteridine, 2-amino-4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7045,Cc1nc2c(=O)nc(N)nc-2n(C)c1C,"InChI=1S/C9H11N5O/c1-4-5(2)14(3)7-6(11-4)8(15)13-9(10)12-7/h1-3H3,(H2,10,13,15)",pKa1,11.94,20,C=0.001M,O5,Approximate,P29,,,"pteridine, 2-amino-4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7046,Cc1nc2c(N)nc(=O)n(C)c2nc1C,"InChI=1S/C9H11N5O/c1-4-5(2)12-8-6(11-4)7(10)13-9(15)14(8)3/h1-3H3,(H2,10,13,15)",pKaH1,3.38,20,,O5,Approximate,P30,,,"pteridine, 4-amino-1,2-dihydro-1,6,7-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7047,CC(C)Oc1nc(N)nc2nc(O)c(O)nc12,"InChI=1S/C9H11N5O3/c1-3(2)17-8-4-5(13-9(10)14-8)12-7(16)6(15)11-4/h3H,1-2H3,(H,11,15)(H3,10,12,13,14,16)",pKaH1,0.82,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6,7-dihydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7047,CC(C)Oc1nc(N)nc2nc(O)c(O)nc12,"InChI=1S/C9H11N5O3/c1-3(2)17-8-4-5(13-9(10)14-8)12-7(16)6(15)11-4/h3H,1-2H3,(H,11,15)(H3,10,12,13,14,16)",pKa1,8.46,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6,7-dihydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7047,CC(C)Oc1nc(N)nc2nc(O)c(O)nc12,"InChI=1S/C9H11N5O3/c1-3(2)17-8-4-5(13-9(10)14-8)12-7(16)6(15)11-4/h3H,1-2H3,(H,11,15)(H3,10,12,13,14,16)",pKa2,12.2,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6,7-dihydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7048,Cc1nc2nc(N)nc(O)c2nc1O,"InChI=1S/C7H7N5O2/c1-2-5(13)10-3-4(9-2)11-7(8)12-6(3)14/h1H3,(H,10,13)(H3,8,9,11,12,14)",pKaH1,2.17,20,Insufficient details,,Uncertain,P25,,,"pteridine, 2-amino-4,6-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7048,Cc1nc2nc(N)nc(O)c2nc1O,"InChI=1S/C7H7N5O2/c1-2-5(13)10-3-4(9-2)11-7(8)12-6(3)14/h1H3,(H,10,13)(H3,8,9,11,12,14)",pKa1,7.56,20,Insufficient details,,Uncertain,P25,,,"pteridine, 2-amino-4,6-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7048,Cc1nc2nc(N)nc(O)c2nc1O,"InChI=1S/C7H7N5O2/c1-2-5(13)10-3-4(9-2)11-7(8)12-6(3)14/h1H3,(H,10,13)(H3,8,9,11,12,14)",pKa2,9.6,20,Insufficient details,,Uncertain,P25,,,"pteridine, 2-amino-4,6-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7049,CN(C)c1nc(N)nc2nccnc12,"InChI=1S/C8H10N6/c1-14(2)7-5-6(11-4-3-10-5)12-8(9)13-7/h3-4H,1-2H3,(H2,9,11,12,13)",pKaH1,6.06,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 2-amino-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7050,CN(C)c1nc(N)c2nccnc2n1,"InChI=1S/C8H10N6/c1-14(2)8-12-6(9)5-7(13-8)11-4-3-10-5/h3-4H,1-2H3,(H2,9,11,12,13)",pKaH1,5.34,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 4-amino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7051,CN(C)c1nc(N)nc2ncc(=O)[nH]c12,"InChI=1S/C8H10N6O/c1-14(2)7-5-6(12-8(9)13-7)10-3-4(15)11-5/h3H,1-2H3,(H,11,15)(H2,9,10,12,13)",pKaH1,4.9,20,C=0.001M,E3bg,Approximate,K30,,,"pteridine, 2-amino-4-dimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7051,CN(C)c1nc(N)nc2ncc(=O)[nH]c12,"InChI=1S/C8H10N6O/c1-14(2)7-5-6(12-8(9)13-7)10-3-4(15)11-5/h3H,1-2H3,(H,11,15)(H2,9,10,12,13)",pKa1,7.5,20,C=0.001M,E3bg,Approximate,K30,,,"pteridine, 2-amino-4-dimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7052,CN(C)c1nc(N)nc2[nH]c(=O)cnc12,"InChI=1S/C8H10N6O/c1-14(2)7-5-6(12-8(9)13-7)11-4(15)3-10-5/h3H,1-2H3,(H3,9,11,12,13,15)",pKaH1,2.69,20,,O,Uncertain,K30,,,"pteridine, 2-amino-4-dimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7052,CN(C)c1nc(N)nc2[nH]c(=O)cnc12,"InChI=1S/C8H10N6O/c1-14(2)7-5-6(12-8(9)13-7)11-4(15)3-10-5/h3H,1-2H3,(H3,9,11,12,13,15)",pKa1,8.45,20,,O,Uncertain,K30,,,"pteridine, 2-amino-4-dimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7053,CN(C)c1nc(N)c2[nH]c(=O)cnc2n1,"InChI=1S/C8H10N6O/c1-14(2)8-12-6(9)5-7(13-8)10-3-4(15)11-5/h3H,1-2H3,(H,11,15)(H2,9,10,12,13)",pKaH1,4.4,20,C=0.001M,E3bg,Uncertain,K30,,,"pteridine, 4-amino-2-dimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7053,CN(C)c1nc(N)c2[nH]c(=O)cnc2n1,"InChI=1S/C8H10N6O/c1-14(2)8-12-6(9)5-7(13-8)10-3-4(15)11-5/h3H,1-2H3,(H,11,15)(H2,9,10,12,13)",pKa1,7.36,20,C=0.001M,E3bg,Uncertain,K30,,,"pteridine, 4-amino-2-dimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7054,CN(C)c1nc(N)c2ncc(=O)[nH]c2n1,"InChI=1S/C8H10N6O/c1-14(2)8-12-6(9)5-7(13-8)11-4(15)3-10-5/h3H,1-2H3,(H3,9,11,12,13,15)",pKaH1,2.57,,,O,Uncertain,K30,,,"pteridine, 4-amino-2-dimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7054,CN(C)c1nc(N)c2ncc(=O)[nH]c2n1,"InChI=1S/C8H10N6O/c1-14(2)8-12-6(9)5-7(13-8)11-4(15)3-10-5/h3H,1-2H3,(H3,9,11,12,13,15)",pKa1,8.81,,,O,Uncertain,K30,,,"pteridine, 4-amino-2-dimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7055,CCOc1cnc2nc(N)nc(O)c2n1,"InChI=1S/C8H9N5O2/c1-2-15-4-3-10-6-5(11-4)7(14)13-8(9)12-6/h3H,2H2,1H3,(H3,9,10,12,13,14)",pKaH1,2.52,20,,O,Uncertain,P31,,,"pteridine, 2-amino-6-ethoxy-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7055,CCOc1cnc2nc(N)nc(O)c2n1,"InChI=1S/C8H9N5O2/c1-2-15-4-3-10-6-5(11-4)7(14)13-8(9)12-6/h3H,2H2,1H3,(H3,9,10,12,13,14)",pKa1,8.23,20,,O,Uncertain,P31,,,"pteridine, 2-amino-6-ethoxy-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7056,CCOC(=O)c1nc2c(OC(C)C)nc(N)nc2n(C)c1=O,"InChI=1S/C13H17N5O4/c1-5-21-12(20)8-11(19)18(4)9-7(15-8)10(22-6(2)3)17-13(14)16-9/h6H,5H2,1-4H3,(H2,14,16,17)",pKaH1,-0.46,20,,O6,Uncertain,P32,,,"pteridine, 2-amino-6-ethoxycarbonyl-7,8-dihydro-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7057,CCOC(=O)c1nc2c(OC)nc(N)nc2n(C)c1=O,"InChI=1S/C11H13N5O4/c1-4-20-10(18)6-9(17)16(2)7-5(13-6)8(19-3)15-11(12)14-7/h4H2,1-3H3,(H2,12,14,15)",pKaH1,-0.6,20,,O6,Uncertain,P32,,,"pteridine, 2-amino-6-ethoxycarbonyl-7,8-dihydro-4-methoxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7058,CCOC(=O)c1nc2c(OC(C)C)nc(N)nc2nc1O,"InChI=1S/C12H15N5O4/c1-4-20-11(19)7-9(18)15-8-6(14-7)10(21-5(2)3)17-12(13)16-8/h5H,4H2,1-3H3,(H3,13,15,16,17,18)",pKaH1,0.35,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-ethoxycarbonyl-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7058,CCOC(=O)c1nc2c(OC(C)C)nc(N)nc2nc1O,"InChI=1S/C12H15N5O4/c1-4-20-11(19)7-9(18)15-8-6(14-7)10(21-5(2)3)17-12(13)16-8/h5H,4H2,1-3H3,(H3,13,15,16,17,18)",pKa1,7.8,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-ethoxycarbonyl-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7059,CC1N(C)c2c(nc(N)n(C)c2=O)NC1(C)C,"InChI=1S/C11H19N5O/c1-6-11(2,3)14-8-7(15(6)4)9(17)16(5)10(12)13-8/h6,14H,1-5H3,(H2,12,13)",pKaH1,5.75,20,,O,Uncertain,P27,,,"pteridine, 2-amino-3,4,5,6,7,8-hexahydro-3,5,6,7,7-pentamethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7060,Nc1ncc2ncc(O)nc2n1,"InChI=1S/C6H5N5O/c7-6-9-1-3-5(11-6)10-4(12)2-8-3/h1-2H,(H3,7,9,10,11,12)",pKaH1,1.5,20,,O,Uncertain,P34,,,"pteridine, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7060,Nc1ncc2ncc(O)nc2n1,"InChI=1S/C6H5N5O/c7-6-9-1-3-5(11-6)10-4(12)2-8-3/h1-2H,(H3,7,9,10,11,12)",pKa1,7.5,20,,E3bg,Uncertain,P34,,,"pteridine, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7061,Nc1nc(O)nc2nccnc12,"InChI=1S/C6H5N5O/c7-4-3-5(9-2-1-8-3)11-6(12)10-4/h1-2H,(H3,7,9,10,11,12)",pKaH1,3.05,20,,O5,Uncertain,P30,,,"pteridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7061,Nc1nc(O)nc2nccnc12,"InChI=1S/C6H5N5O/c7-4-3-5(9-2-1-8-3)11-6(12)10-4/h1-2H,(H3,7,9,10,11,12)",pKa1,10.24,20,,O5,Uncertain,P30,,,"pteridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7062,Nc1ncnc2ncc(O)nc12,"InChI=1S/C6H5N5O/c7-5-4-6(10-2-9-5)8-1-3(12)11-4/h1-2H,(H,11,12)(H2,7,8,9,10)",pKaH1,3.39,20,,O5,Uncertain,S43,,,"pteridine, 4-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7063,Nc1ncnc2nc(O)cnc12,"InChI=1S/C6H5N5O/c7-5-4-6(10-2-9-5)11-3(12)1-8-4/h1-2H,(H3,7,9,10,11,12)",pKaH1,2.27,20,,O5,Uncertain,S43,,,"pteridine, 4-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7063,Nc1ncnc2nc(O)cnc12,"InChI=1S/C6H5N5O/c7-5-4-6(10-2-9-5)11-3(12)1-8-4/h1-2H,(H3,7,9,10,11,12)",pKa1,7.52,20,,O5,Uncertain,S43,,,"pteridine, 4-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7064,Nc1cnc2c(O)ncnc2n1,"InChI=1S/C6H5N5O/c7-3-1-8-4-5(11-3)9-2-10-6(4)12/h1-2H,(H3,7,9,10,11,12)",pKaH1,1.23,20,"Ho scale, aq. HCl solutions",O6,Approximate,B89,,,"pteridine, 7-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7064,Nc1cnc2c(O)ncnc2n1,"InChI=1S/C6H5N5O/c7-3-1-8-4-5(11-3)9-2-10-6(4)12/h1-2H,(H3,7,9,10,11,12)",pKa1,8.92,20,I=0.01,O5,Approximate,B89,,,"pteridine, 7-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7065,Cc1nc2nc(O)nc(N)c2nc1C,"InChI=1S/C8H9N5O/c1-3-4(2)11-7-5(10-3)6(9)12-8(14)13-7/h1-2H3,(H3,9,11,12,13,14)",pKaH1,3.41,20,,O5,Approximate,P30,,,"pteridine, 4-amino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7065,Cc1nc2nc(O)nc(N)c2nc1C,"InChI=1S/C8H9N5O/c1-3-4(2)11-7-5(10-3)6(9)12-8(14)13-7/h1-2H3,(H3,9,11,12,13,14)",pKa1,10.53,20,,O5,Approximate,P30,,,"pteridine, 4-amino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7066,CC(C)Oc1nc(N)nc2nc(O)cnc12,"InChI=1S/C9H11N5O2/c1-4(2)16-8-6-7(13-9(10)14-8)12-5(15)3-11-6/h3-4H,1-2H3,(H3,10,12,13,14,15)",pKaH1,0.74,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7066,CC(C)Oc1nc(N)nc2nc(O)cnc12,"InChI=1S/C9H11N5O2/c1-4(2)16-8-6-7(13-9(10)14-8)12-5(15)3-11-6/h3-4H,1-2H3,(H3,10,12,13,14,15)",pKa1,7.6,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7067,Cc1nc2c(OC(C)C)nc(N)nc2nc1O,"InChI=1S/C10H13N5O2/c1-4(2)17-9-6-7(14-10(11)15-9)13-8(16)5(3)12-6/h4H,1-3H3,(H3,11,13,14,15,16)",pKaH1,1.14,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-7-hydroxy-4-isopropyloxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7067,Cc1nc2c(OC(C)C)nc(N)nc2nc1O,"InChI=1S/C10H13N5O2/c1-4(2)17-9-6-7(14-10(11)15-9)13-8(16)5(3)12-6/h4H,1-3H3,(H3,11,13,14,15,16)",pKa1,7.8,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-7-hydroxy-4-isopropyloxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7068,COc1cnc2nc(N)nc(O)c2n1,"InChI=1S/C7H7N5O2/c1-14-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H,1H3,(H3,8,9,11,12,13)",pKaH1,2.37,20,,O,Uncertain,P31,,,"pteridine, 2-amino-4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7068,COc1cnc2nc(N)nc(O)c2n1,"InChI=1S/C7H7N5O2/c1-14-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H,1H3,(H3,8,9,11,12,13)",pKa1,8.15,20,,O,Uncertain,P31,,,"pteridine, 2-amino-4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7069,Cc1nc2c(N)ncnc2nc1O,"InChI=1S/C7H7N5O/c1-3-7(13)12-6-4(11-3)5(8)9-2-10-6/h2H,1H3,(H3,8,9,10,12,13)",pKaH1,2.8,20,,O5,Uncertain,S43,,,"pteridine, 4-amino-7-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7069,Cc1nc2c(N)ncnc2nc1O,"InChI=1S/C7H7N5O/c1-3-7(13)12-6-4(11-3)5(8)9-2-10-6/h2H,1H3,(H3,8,9,10,12,13)",pKa1,8.13,20,,O5,Uncertain,S43,,,"pteridine, 4-amino-7-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7070,CSc1nc(N)c2ncc(O)nc2n1,"InChI=1S/C7H7N5OS/c1-14-7-11-5(8)4-6(12-7)10-3(13)2-9-4/h2H,1H3,(H3,8,10,11,12,13)",pKaH1,1.56,20,,O6,Uncertain,S43,,,"pteridine, 4-amino-7-hydroxy-2-methylmercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7071,CCCOc1cnc2nc(N)nc(O)c2n1,"InChI=1S/C9H11N5O2/c1-2-3-16-5-4-11-7-6(12-5)8(15)14-9(10)13-7/h4H,2-3H2,1H3,(H3,10,11,13,14,15)",pKaH1,2.37,20,,O,Uncertain,P31,,,"pteridine, 2-amino-4-hydroxy-6-n-propyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7071,CCCOc1cnc2nc(N)nc(O)c2n1,"InChI=1S/C9H11N5O2/c1-2-3-16-5-4-11-7-6(12-5)8(15)14-9(10)13-7/h4H,2-3H2,1H3,(H3,10,11,13,14,15)",pKa1,8.1,20,,O,Uncertain,P31,,,"pteridine, 2-amino-4-hydroxy-6-n-propyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7072,COc1nc(N)c2nccnc2n1,"InChI=1S/C7H7N5O/c1-13-7-11-5(8)4-6(12-7)10-3-2-9-4/h2-3H,1H3,(H2,8,10,11,12)",pKaH1,3.25,20,,O5,Uncertain,P30,,,"pteridine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7073,COc1cnc2c(N)ncnc2n1,"InChI=1S/C7H7N5O/c1-13-4-2-9-5-6(8)10-3-11-7(5)12-4/h2-3H,1H3,(H2,8,10,11,12)",pKaH1,2,20,,O5,Uncertain,S43,,,"pteridine, 4-amino-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7074,COc1nc(N)c2nc(C)c(C)nc2n1,"InChI=1S/C9H11N5O/c1-4-5(2)12-8-6(11-4)7(10)13-9(14-8)15-3/h1-3H3,(H2,10,12,13,14)",pKaH1,3.56,20,,O5,Approximate,P30,,,"pteridine, 4-amino-2-methoxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7075,CNc1ncnc2nc(N)cnc12,"InChI=1S/C7H8N6/c1-9-6-5-7(12-3-11-6)13-4(8)2-10-5/h2-3H,1H3,(H3,8,9,11,12,13)",pKaH1,5.08,20,C=0.01M,E3bg,Approximate,B89,,,"pteridine, 7-amino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7076,Cc1nc2c(=O)[nH]c(N)nc2n(C)c1=O,"InChI=1S/C8H9N5O2/c1-3-7(15)13(2)5-4(10-3)6(14)12-8(9)11-5/h1-2H3,(H3,9,11,12,14)",pKaH1,-0.2,20,"C=2x10-5M, in aq. HCl solutions",O6,Uncertain,B20,,,"pteridine, 2-amino-3,4,7,8-tetrahydro-6,8-dimethyl-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7076,Cc1nc2c(=O)[nH]c(N)nc2n(C)c1=O,"InChI=1S/C8H9N5O2/c1-3-7(15)13(2)5-4(10-3)6(14)12-8(9)11-5/h1-2H3,(H3,9,11,12,14)",pKa1,8.54,20,C=2x10-5M. I=0.01,O5,Uncertain,B20,,,"pteridine, 2-amino-3,4,7,8-tetrahydro-6,8-dimethyl-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7077,Cn1c(N)nc2c(c1=O)N=C(O)C(C)(C)N2,"InChI=1S/C9H13N5O2/c1-9(2)7(16)11-4-5(13-9)12-8(10)14(3)6(4)15/h13H,1-3H3,(H2,10,12)(H,11,16)",pKaH1,1.34,20,,O,Uncertain,P27,,,"pteridine, 2-amino-3,4,7,8-tetrahydro-6-hydroxy-3,7,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7077,Cn1c(N)nc2c(c1=O)N=C(O)C(C)(C)N2,"InChI=1S/C9H13N5O2/c1-9(2)7(16)11-4-5(13-9)12-8(10)14(3)6(4)15/h13H,1-3H3,(H2,10,12)(H,11,16)",pKa1,13.51,20,,O,Uncertain,P27,,,"pteridine, 2-amino-3,4,7,8-tetrahydro-6-hydroxy-3,7,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7078,CC1=Nc2c(nc(N)n(C)c2=O)NC1(C)C,"InChI=1S/C10H15N5O/c1-5-10(2,3)14-7-6(12-5)8(16)15(4)9(11)13-7/h14H,1-4H3,(H2,11,13)",pKaH1,4.13,20,,E3bg,Uncertain,P37,,,"pteridine, 2-amino-3,4,7,8-tetrahydro-3,6,7,7-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7079,Cc1nc2nc(N)n(C)c(=O)c2n(C)c1=O,"InChI=1S/C9H11N5O2/c1-4-7(15)13(2)5-6(11-4)12-9(10)14(3)8(5)16/h1-3H3,(H2,10,12)",pKaH1,2,20,Insufficient details,,Uncertain,P25,,,"pteridine, 2-amino-3,4,5,6-tetrahydro-3,5,7-trimethyl-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7080,Oc1nc(Nc2ccccc2)c2nccnc2n1,"InChI=1S/C12H9N5O/c18-12-16-10-9(13-6-7-14-10)11(17-12)15-8-4-2-1-3-5-8/h1-7H,(H2,14,15,16,17,18)",pKaH1,1.76,20,,"O5, O6",Uncertain,P30,,,"pteridine, 4-anilino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7080,Oc1nc(Nc2ccccc2)c2nccnc2n1,"InChI=1S/C12H9N5O/c18-12-16-10-9(13-6-7-14-10)11(17-12)15-8-4-2-1-3-5-8/h1-7H,(H2,14,15,16,17,18)",pKa1,11.49,20,,"O5, O6",Uncertain,P30,,,"pteridine, 4-anilino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7081,CN(C)c1nc2c(c(N(C)C)n1)N(C(=O)c1ccccc1)CCN2,"InChI=1S/C17H22N6O/c1-21(2)15-13-14(19-17(20-15)22(3)4)18-10-11-23(13)16(24)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3,(H,18,19,20)",pKaH1,5.66,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 5-benzoyl-2,4-bisdimethylamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7082,Oc1nc(NCc2ccccc2)c2nccnc2n1,"InChI=1S/C13H11N5O/c19-13-17-11-10(14-6-7-15-11)12(18-13)16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,15,16,17,18,19)",pKaH1,2.04,20,,"O6, O7",Uncertain,P30,,,"pteridine, 4-benzylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7082,Oc1nc(NCc2ccccc2)c2nccnc2n1,"InChI=1S/C13H11N5O/c19-13-17-11-10(14-6-7-15-11)12(18-13)16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,15,16,17,18,19)",pKa1,12.41,20,,"O6, O7",Uncertain,P30,,,"pteridine, 4-benzylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7083,CC1=Nc2c(O)nc(O)nc2N(Cc2ccccc2)C1C,"InChI=1S/C15H16N4O2/c1-9-10(2)19(8-11-6-4-3-5-7-11)13-12(16-9)14(20)18-15(21)17-13/h3-7,10H,8H2,1-2H3,(H2,17,18,20,21)",pKaH1,0.25,20,,O6,Uncertain,P28,,,"pteridine, 8-benzyl-7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7083,CC1=Nc2c(O)nc(O)nc2N(Cc2ccccc2)C1C,"InChI=1S/C15H16N4O2/c1-9-10(2)19(8-11-6-4-3-5-7-11)13-12(16-9)14(20)18-15(21)17-13/h3-7,10H,8H2,1-2H3,(H2,17,18,20,21)",pKa1,9.04,20,,E3bg,Approximate,P28,,,"pteridine, 8-benzyl-7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7084,O=c1cnc2cncnc2n1Cc1ccccc1,"InChI=1S/C13H10N4O/c18-12-7-15-11-6-14-9-16-13(11)17(12)8-10-4-2-1-3-5-10/h1-7,9H,8H2",pKaH1,0.79,20,,O6,Approximate,B83,,,"pteridine, 8-benzyl-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7085,CCN1CC2=C(N=C1O)N(Cc1ccccc1)C(C)C(C)=N2,"InChI=1S/C17H22N4O/c1-4-20-11-15-16(19-17(20)22)21(13(3)12(2)18-15)10-14-8-6-5-7-9-14/h5-9,13H,4,10-11H2,1-3H3,(H,19,22)",pKaH1,0.15,20,,O6,Approximate,P28,,,"pteridine, 8-benzyl-3-ethyl-3,4,7,8-tetrahydro-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7085,CCN1CC2=C(N=C1O)N(Cc1ccccc1)C(C)C(C)=N2,"InChI=1S/C17H22N4O/c1-4-20-11-15-16(19-17(20)22)21(13(3)12(2)18-15)10-14-8-6-5-7-9-14/h5-9,13H,4,10-11H2,1-3H3,(H,19,22)",pKa1,0.95,20,,O5,Approximate,P28,,,"pteridine, 8-benzyl-3-ethyl-3,4,7,8-tetrahydro-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7086,Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)C(c1ccccc1)N2Cc1ccccc1,"InChI=1S/C26H22N4O2/c1-29-25(31)22-24(28-26(29)32)30(17-18-11-5-2-6-12-18)23(20-15-9-4-10-16-20)21(27-22)19-13-7-3-8-14-19/h2-16,23H,17H2,1H3,(H,28,32)",pKaH1,-0.57,20,,O6,Uncertain,P28,,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3-methyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7086,Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)C(c1ccccc1)N2Cc1ccccc1,"InChI=1S/C26H22N4O2/c1-29-25(31)22-24(28-26(29)32)30(17-18-11-5-2-6-12-18)23(20-15-9-4-10-16-20)21(27-22)19-13-7-3-8-14-19/h2-16,23H,17H2,1H3,(H,28,32)",pKa1,10.1,20,,O5,Uncertain,P28,,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3-methyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7087,Cn1c(O)nc2c(c1=O)N=CCN2Cc1ccccc1,"InChI=1S/C14H14N4O2/c1-17-13(19)11-12(16-14(17)20)18(8-7-15-11)9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,16,20)",pKaH1,-0.69,20,,O6,Uncertain,P28,,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7087,Cn1c(O)nc2c(c1=O)N=CCN2Cc1ccccc1,"InChI=1S/C14H14N4O2/c1-17-13(19)11-12(16-14(17)20)18(8-7-15-11)9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,16,20)",pKa1,9.95,20,,O5,Approximate,P28,,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7088,CC1=Nc2c(nc(O)n(C)c2=O)N(Cc2ccccc2)C1C,"InChI=1S/C16H18N4O2/c1-10-11(2)20(9-12-7-5-4-6-8-12)14-13(17-10)15(21)19(3)16(22)18-14/h4-8,11H,9H2,1-3H3,(H,18,22)",pKaH1,0.1,20,,O6,Approximate,P28,,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7088,CC1=Nc2c(nc(O)n(C)c2=O)N(Cc2ccccc2)C1C,"InChI=1S/C16H18N4O2/c1-10-11(2)20(9-12-7-5-4-6-8-12)14-13(17-10)15(21)19(3)16(22)18-14/h4-8,11H,9H2,1-3H3,(H,18,22)",pKa1,9.37,20,,O5,Approximate,P28,,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7089,CC(=O)Nc1nc(NC(C)=O)c2nccnc2n1,"InChI=1S/C10H10N6O2/c1-5(17)13-9-7-8(12-4-3-11-7)15-10(16-9)14-6(2)18/h3-4H,1-2H3,(H2,12,13,14,15,16,17,18)",pKaH1,2.02,20,,O,Uncertain,K29,,,"pteridine, 2,4-bisacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7090,CC(=O)Nc1nc(NC(C)=O)c2c(n1)N(C(C)=O)CCN2C(C)=O,"InChI=1S/C14H18N6O4/c1-7(21)15-12-11-13(18-14(17-12)16-8(2)22)20(10(4)24)6-5-19(11)9(3)23/h5-6H2,1-4H3,(H2,15,16,17,18,21,22)",pKaH1,2.12,20,,O8,Uncertain,K29,,,"pteridine, 2,4-bisacetamido-5,8-diacetyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7091,CN(C)c1nc(N(C)C)c2[nH]c(=O)cnc2n1,"InChI=1S/C10H14N6O/c1-15(2)9-7-8(11-5-6(17)12-7)13-10(14-9)16(3)4/h5H,1-4H3,(H,12,17)",pKaH1,5.1,20,C=0.001M,E3bg,Approximate,K30,,,"pteridine, 2,4-bisdimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7091,CN(C)c1nc(N(C)C)c2[nH]c(=O)cnc2n1,"InChI=1S/C10H14N6O/c1-15(2)9-7-8(11-5-6(17)12-7)13-10(14-9)16(3)4/h5H,1-4H3,(H,12,17)",pKa1,8.02,20,C=0.001M,E3bg,Approximate,K30,,,"pteridine, 2,4-bisdimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7092,CN(C)c1nc(N(C)C)c2ncc(=O)[nH]c2n1,"InChI=1S/C10H14N6O/c1-15(2)9-7-8(12-6(17)5-11-7)13-10(14-9)16(3)4/h5H,1-4H3,(H,12,13,14,17)",pKaH1,2.78,20,,O,Uncertain,K30,,,"pteridine, 2,4-bisdimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7092,CN(C)c1nc(N(C)C)c2ncc(=O)[nH]c2n1,"InChI=1S/C10H14N6O/c1-15(2)9-7-8(12-6(17)5-11-7)13-10(14-9)16(3)4/h5H,1-4H3,(H,12,13,14,17)",pKa1,9.37,20,,O,Uncertain,K30,,,"pteridine, 2,4-bisdimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7093,CN(C)c1nc2c(c(N(C)C)n1)NC(=O)CN2,"InChI=1S/C10H16N6O/c1-15(2)9-7-8(11-5-6(17)12-7)13-10(14-9)16(3)4/h5H2,1-4H3,(H,12,17)(H,11,13,14)",pKaH1,5.16,20,C=0.001M,E3bg,Approximate,K30,,,"pteridine, 2,4-bisdimethylamino-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7094,CNc1nc(NC)c2nccnc2n1,"InChI=1S/C8H10N6/c1-9-6-5-7(12-4-3-11-5)14-8(10-2)13-6/h3-4H,1-2H3,(H2,9,10,12,13,14)",pKaH1,6.15,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 2,4-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7095,CCCCNc1ncc2nccnc2n1,"InChI=1S/C10H13N5/c1-2-3-4-13-10-14-7-8-9(15-10)12-6-5-11-8/h5-7H,2-4H2,1H3,(H,12,13,14,15)",pKaH1,3.97,20,C=0.001M,E3bg,Approximate,B80,,,"pteridine, 2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7096,CCC(C)Nc1ncc2nccnc2n1,"InChI=1S/C10H13N5/c1-3-7(2)14-10-13-6-8-9(15-10)12-5-4-11-8/h4-7H,3H2,1-2H3,(H,12,13,14,15)",pKaH1,3.75,20,I=0.01,O5,Approximate,B80,,,"pteridine, 2-sec-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7097,CC(C)(C)Nc1ncc2nccnc2n1,"InChI=1S/C10H13N5/c1-10(2,3)15-9-13-6-7-8(14-9)12-5-4-11-7/h4-6H,1-3H3,(H,12,13,14,15)",pKaH1,3.33,20,I=0.01,O5,Approximate,B80,,,"pteridine, 2-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7098,CCC(C)Nc1nc(C)c2nc(C)c(C)nc2n1,"InChI=1S/C13H19N5/c1-6-7(2)14-13-17-10(5)11-12(18-13)16-9(4)8(3)15-11/h7H,6H2,1-5H3,(H,14,16,17,18)",pKaH1,3.25,20,I=0.01,O5,Approximate,B80,,,"pteridine, 2-sec-butylamino-4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7099,Clc1cnc2ncncc2n1,InChI=1S/C6H3ClN4/c7-5-2-9-6-4(11-5)1-8-3-10-6/h1-3H,pKaH1,3.67,20,"equilibrium pK, cation covalently hydrated",O5,Uncertain,A16,,,"pteridine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7099,Clc1cnc2ncncc2n1,InChI=1S/C6H3ClN4/c7-5-2-9-6-4(11-5)1-8-3-10-6/h1-3H,pK(covalently hydrated),4.17,20,pK value of covalently hydrated species,O5,Uncertain,A16,,,"pteridine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,, -perrin_supp7100,Clc1cnc2cncnc2n1,InChI=1S/C6H3ClN4/c7-5-2-9-4-1-8-3-10-6(4)11-5/h1-3H,pKaH1,3.21,20,"equilibrium pK, cation covalently hydrated",O5,Approximate,A16,,,"pteridine, 7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7100,Clc1cnc2cncnc2n1,InChI=1S/C6H3ClN4/c7-5-2-9-4-1-8-3-10-6(4)11-5/h1-3H,pK(covalently hydrated),3.74,20,pK value of covalently hydrated species,O5,Uncertain,A16,,,"pteridine, 7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,, -perrin_supp7101,Cc1nc2cnc(N(C)C)nc2n(C2CCCCC2)c1=O,"InChI=1S/C15H21N5O/c1-10-14(21)20(11-7-5-4-6-8-11)13-12(17-10)9-16-15(18-13)19(2)3/h9,11H,4-8H2,1-3H3",pKaH1,2.77,20,,O,Uncertain,P26,,,"pteridine, 8-cyclohexyl-2-dimethylamino-7,8-dihydro-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7102,CC(=O)N1CCN(C(C)=O)c2c(N(C)C)nc(N(C)C)nc21,"InChI=1S/C14H22N6O2/c1-9(21)19-7-8-20(10(2)22)13-11(19)12(17(3)4)15-14(16-13)18(5)6/h7-8H2,1-6H3",pKaH1,3.74,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 5,8-diacetyl-2,4-bidismethylamino-5,6,7,8-tetrahydro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7103,Nc1nc2cncnc2nc1N,"InChI=1S/C6H6N6/c7-4-5(8)12-6-3(11-4)1-9-2-10-6/h1-2H,(H2,7,11)(H2,8,9,10,12)",pKaH1,3.49,20,I=0.01,O5,Approximate,A17,,,"pteridine, 6,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7103,Nc1nc2cncnc2nc1N,"InChI=1S/C6H6N6/c7-4-5(8)12-6-3(11-4)1-9-2-10-6/h1-2H,(H2,7,11)(H2,8,9,10,12)",pKaH2,-0.35,20,Ho scale,O6,Uncertain,A17,,,"pteridine, 6,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7104,Nc1nc(N)c2c(n1)NCCN2C(=O)c1ccccc1,"InChI=1S/C13H14N6O/c14-10-9-11(18-13(15)17-10)16-6-7-19(9)12(20)8-4-2-1-3-5-8/h1-5H,6-7H2,(H5,14,15,16,17,18)",pKaH1,5.91,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 2,4-diamino-5-benzoyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7105,Nc1nc(N)c2nc(C(=O)O)cnc2n1,"InChI=1S/C7H6N6O2/c8-4-3-5(13-7(9)12-4)10-1-2(11-3)6(14)15/h1H,(H,14,15)(H4,8,9,10,12,13)",pKaH1,1.94,20,I=0.1,O5,Approximate,B74,,,"pteridine, 2,4-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7105,Nc1nc(N)c2nc(C(=O)O)cnc2n1,"InChI=1S/C7H6N6O2/c8-4-3-5(13-7(9)12-4)10-1-2(11-3)6(14)15/h1H,(H,14,15)(H4,8,9,10,12,13)",pKa1,5.17,20,I=0.1,O5,Approximate,B74,,,"pteridine, 2,4-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7105,Nc1nc(N)c2nc(C(=O)O)cnc2n1,"InChI=1S/C7H6N6O2/c8-4-3-5(13-7(9)12-4)10-1-2(11-3)6(14)15/h1H,(H,14,15)(H4,8,9,10,12,13)",pKaH1,1.4,not_stated,I=0.1,O,Uncertain,D13,,,"pteridine, 2,4-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7105,Nc1nc(N)c2nc(C(=O)O)cnc2n1,"InChI=1S/C7H6N6O2/c8-4-3-5(13-7(9)12-4)10-1-2(11-3)6(14)15/h1H,(H,14,15)(H4,8,9,10,12,13)",pKa1,5,not_stated,I=0.1,O,Uncertain,D13,,,"pteridine, 2,4-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7106,Nc1nc(N)c2c(n1)NCCN2C(=O)CCl,"InChI=1S/C8H11ClN6O/c9-3-4(16)15-2-1-12-7-5(15)6(10)13-8(11)14-7/h1-3H2,(H5,10,11,12,13,14)",pKaH1,5.7,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 2,4-diamino-5-chloroacetyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7107,CC(C)Oc1nc(N)nc2nc(N)c(C#N)nc12,"InChI=1S/C10H11N7O/c1-4(2)18-9-6-8(16-10(13)17-9)15-7(12)5(3-11)14-6/h4H,1-2H3,(H4,12,13,15,16,17)",pKaH1,4.1,20,,O5,Uncertain,P32,,,"pteridine, 2,7-diamino-6-cyano-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7108,COC1=Nc2c(N)nc(N)nc2NC1,"InChI=1S/C7H10N6O/c1-14-3-2-10-6-4(11-3)5(8)12-7(9)13-6/h2H2,1H3,(H5,8,9,10,12,13)",pKaH1,6.14,20,C=0.001M,E3bg,Approximate,K30,,,"pteridine, 2,4-diamino-7,8-dihydro-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7109,Nc1nc(N)c2[nH]c(=O)cnc2n1,"InChI=1S/C6H6N6O/c7-4-3-5(12-6(8)11-4)9-1-2(13)10-3/h1H,(H,10,13)(H4,7,8,9,11,12)",pKaH1,4.49,20,,O,Uncertain,K30,,,"pteridine, 2,4-diamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7109,Nc1nc(N)c2[nH]c(=O)cnc2n1,"InChI=1S/C6H6N6O/c7-4-3-5(12-6(8)11-4)9-1-2(13)10-3/h1H,(H,10,13)(H4,7,8,9,11,12)",pKa1,7.1,20,,O,Uncertain,K30,,,"pteridine, 2,4-diamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7110,Nc1nc(N)c2ncc(=O)[nH]c2n1,"InChI=1S/C6H6N6O/c7-4-3-5(12-6(8)11-4)10-2(13)1-9-3/h1H,(H5,7,8,10,11,12,13)",pKaH1,2.74,20,,O,Uncertain,K30,,,"pteridine, 2,4-diamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7110,Nc1nc(N)c2ncc(=O)[nH]c2n1,"InChI=1S/C6H6N6O/c7-4-3-5(12-6(8)11-4)10-2(13)1-9-3/h1H,(H5,7,8,10,11,12,13)",pKa1,7.89,20,,O,Uncertain,K30,,,"pteridine, 2,4-diamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7111,Nc1nc(N)c2c(n1)NCCN2C=O,"InChI=1S/C7H10N6O/c8-5-4-6(12-7(9)11-5)10-1-2-13(4)3-14/h3H,1-2H2,(H5,8,9,10,11,12)",pKaH1,5.76,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 2,4-diamino-5-formyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7112,COc1cnc2nc(N)nc(N)c2n1,"InChI=1S/C7H8N6O/c1-14-3-2-10-6-4(11-3)5(8)12-7(9)13-6/h2H,1H3,(H4,8,9,10,12,13)",pKaH1,5.51,20,,O,Uncertain,K30,,,"pteridine, 2,4-diamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7113,Nc1nc(N)c2c(n1)NCCN2,"InChI=1S/C6H10N6/c7-4-3-5(10-2-1-9-3)12-6(8)11-4/h9H,1-2H2,(H5,7,8,10,11,12)",pKaH1,6.71,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 2,4-diamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7114,Nc1nc(N)c2c(n1)NCC(=O)N2,"InChI=1S/C6H8N6O/c7-4-3-5(12-6(8)11-4)9-1-2(13)10-3/h1H2,(H,10,13)(H5,7,8,9,11,12)",pKaH1,5.34,20,C=0.001M,E3bg,Approximate,K30,,,"pteridine, 2,4-diamino-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7115,COc1cc(C(=O)N2CCNc3nc(N)nc(N)c32)cc(OC)c1OC,"InChI=1S/C16H20N6O4/c1-24-9-6-8(7-10(25-2)12(9)26-3)15(23)22-5-4-19-14-11(22)13(17)20-16(18)21-14/h6-7H,4-5H2,1-3H3,(H5,17,18,19,20,21)",pKaH1,5.77,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 2,4-diamino-5,6,7,8-tetrahydro-5-(3,4,5-trimethoxy)benzoyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7116,Clc1nc2cncnc2nc1Cl,InChI=1S/C6H2Cl2N4/c7-4-5(8)12-6-3(11-4)1-9-2-10-6/h1-2H,pKaH1,3.22,20,"equilibrium pK, cation covalently hydrated",O5,Uncertain,A16,,,"pteridine, 6,7-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7116,Clc1nc2cncnc2nc1Cl,InChI=1S/C6H2Cl2N4/c7-4-5(8)12-6-3(11-4)1-9-2-10-6/h1-2H,pK(covalently hydrated),3.67,20,pk value of covalently hydrated species,O5,Uncertain,A16,,,"pteridine, 6,7-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,, -perrin_supp7117,CCOc1nc(C(=O)O)nc2c1NC(OCC)C(OCC)N2,"InChI=1S/C13H20N4O5/c1-4-20-10-7-8(15-9(17-10)13(18)19)16-12(22-6-3)11(14-7)21-5-2/h11-12,14H,4-6H2,1-3H3,(H,18,19)(H,15,16,17)",pKaH1,3.6,20,C=0.002M,E3bg,Approximate,C20,,,"pteridine, 6,7-diethoxy-4-ethoxycarboxy-5,6,7,8-tetrahydro-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7118,CCN(CC)c1ncc2nccnc2n1,"InChI=1S/C10H13N5/c1-3-15(4-2)10-13-7-8-9(14-10)12-6-5-11-8/h5-7H,3-4H2,1-2H3",pKaH1,3.13,20,,O5,Approximate,B80,,,"pteridine, 2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7119,C1=Nc2nccnc2CN1,"InChI=1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-2,4H,3H2,(H,7,9,10)",pKaH1,6.36,20,C=5x10-5M,O5,Approximate,A21,,,"pteridine, 3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7120,Cc1nc2c(O)nc(=O)n(C)c2nc1O,"InChI=1S/C8H8N4O3/c1-3-6(13)10-5-4(9-3)7(14)11-8(15)12(5)2/h1-2H3,(H,10,13)(H,11,14,15)",pKaH1,-1.3,20,"Ho scale, aq. H2SO4 solutions. Acidic pK values at 3.74, 10.63",O6,Uncertain,P49,,,"pteridine, 1,2-dihydro-4,7-dihydroxy-1,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7121,Cc1nc2c(=O)n(C)c(O)nc2nc1O,"InChI=1S/C8H8N4O3/c1-3-6(13)10-5-4(9-3)7(14)12(2)8(15)11-5/h1-2H3,(H2,10,11,13,15)",pKaH1,-1.4,20,"Ho scale, aq. H2SO4 solutions. Acidic pK values at 4.21, 10.45",O6,Uncertain,P49,,,"pteridine, 3,4-dihydro-2,7-dihydroxy-3,6-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7122,Cc1nc2c(O)nc(O)nc2n(C)c1=O,"InChI=1S/C8H8N4O3/c1-3-7(14)12(2)5-4(9-3)6(13)11-8(15)10-5/h1-2H3,(H2,10,11,13,15)",pKaH1,-1.65,20,"Ho scale, aq. H2SO4 solutions. Acidic pK values at 4.32, 13.18",O6,Uncertain,P49,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7123,CC1=Nc2c(O)nc(O)nc2N(CC(O)C(O)C(O)CO)C1C,"InChI=1S/C13H20N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h6-8,10,18-21H,3-4H2,1-2H3,(H2,15,16,22,23)",pKaH1,0.56,20,,O6,Uncertain,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-8-ribityl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7123,CC1=Nc2c(O)nc(O)nc2N(CC(O)C(O)C(O)CO)C1C,"InChI=1S/C13H20N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h6-8,10,18-21H,3-4H2,1-2H3,(H2,15,16,22,23)",pKa1,8.29,20,,E3bg,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-8-ribityl-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7124,OCCN1CC=Nc2c(O)nc(O)nc21,"InChI=1S/C8H10N4O3/c13-4-3-12-2-1-9-5-6(12)10-8(15)11-7(5)14/h1,13H,2-4H2,(H2,10,11,14,15)",pKaH1,-0.5,20,,O6,Uncertain,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7124,OCCN1CC=Nc2c(O)nc(O)nc21,"InChI=1S/C8H10N4O3/c13-4-3-12-2-1-9-5-6(12)10-8(15)11-7(5)14/h1,13H,2-4H2,(H2,10,11,14,15)",pKa1,9.7,20,,E3bg,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7125,CC1=Nc2c(O)nc(O)nc2N(CCO)C1C,"InChI=1S/C10H14N4O3/c1-5-6(2)14(3-4-15)8-7(11-5)9(16)13-10(17)12-8/h6,15H,3-4H2,1-2H3,(H2,12,13,16,17)",pKaH1,0.5,20,,O6,Uncertain,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7125,CC1=Nc2c(O)nc(O)nc2N(CCO)C1C,"InChI=1S/C10H14N4O3/c1-5-6(2)14(3-4-15)8-7(11-5)9(16)13-10(17)12-8/h6,15H,3-4H2,1-2H3,(H2,12,13,16,17)",pKa1,9.35,20,,E3bg,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7126,OCCN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1,"InChI=1S/C20H18N4O3/c25-12-11-24-17(14-9-5-2-6-10-14)15(13-7-3-1-4-8-13)21-16-18(24)22-20(27)23-19(16)26/h1-10,17,25H,11-12H2,(H2,22,23,26,27)",pKaH1,-0.13,20,,O6,Uncertain,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7126,OCCN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1,"InChI=1S/C20H18N4O3/c25-12-11-24-17(14-9-5-2-6-10-14)15(13-7-3-1-4-8-13)21-16-18(24)22-20(27)23-19(16)26/h1-10,17,25H,11-12H2,(H2,22,23,26,27)",pKa1,7.89,20,,O5,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7127,CC(C)C1=Nc2c(O)nc(O)nc2N(C)C1C(C)C,"InChI=1S/C13H20N4O2/c1-6(2)8-10(7(3)4)17(5)11-9(14-8)12(18)16-13(19)15-11/h6-7,10H,1-5H3,(H2,15,16,18,19)",pKaH1,0.72,20,,O6,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7-diisopropyl-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7127,CC(C)C1=Nc2c(O)nc(O)nc2N(C)C1C(C)C,"InChI=1S/C13H20N4O2/c1-6(2)8-10(7(3)4)17(5)11-9(14-8)12(18)16-13(19)15-11/h6-7,10H,1-5H3,(H2,15,16,18,19)",pKa1,8.98,20,,O5,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7-diisopropyl-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7129,CN1CC=Nc2c(O)nc(O)nc21,"InChI=1S/C7H8N4O2/c1-11-3-2-8-4-5(11)9-7(13)10-6(4)12/h2H,3H2,1H3,(H2,9,10,12,13)",pKaH1,-0.1,20,,O6,Uncertain,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7129,CN1CC=Nc2c(O)nc(O)nc21,"InChI=1S/C7H8N4O2/c1-11-3-2-8-4-5(11)9-7(13)10-6(4)12/h2H,3H2,1H3,(H2,9,10,12,13)",pKa1,9.89,20,,E3bg,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7130,CN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1,"InChI=1S/C19H16N4O2/c1-23-16(13-10-6-3-7-11-13)14(12-8-4-2-5-9-12)20-15-17(23)21-19(25)22-18(15)24/h2-11,16H,1H3,(H2,21,22,24,25)",pKaH1,0.36,20,,O6,Uncertain,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-methyl-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7130,CN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1,"InChI=1S/C19H16N4O2/c1-23-16(13-10-6-3-7-11-13)14(12-8-4-2-5-9-12)20-15-17(23)21-19(25)22-18(15)24/h2-11,16H,1H3,(H2,21,22,24,25)",pKa1,9.69,20,,O5,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-methyl-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7131,Cn1c(=O)nc(O)c2ncc(O)nc21,"InChI=1S/C7H6N4O3/c1-11-5-4(6(13)10-7(11)14)8-2-3(12)9-5/h2H,1H3,(H,9,12)(H,10,13,14)",pKaH1,-2.4,4,"Ho scale , aq. H2SO4 solutions, Acidic pK values at 3.33, 10.50",O6,Uncertain,P49,,,"pteridine, 1,2-dihydro-4,7-dihydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7132,Cn1c(O)nc2nc(O)cnc2c1=O,"InChI=1S/C7H6N4O3/c1-11-6(13)4-5(10-7(11)14)9-3(12)2-8-4/h2H,1H3,(H2,9,10,12,14)",pKaH1,-2.8,20,"Ho scale , aq. H2SO4 solutions, Acidic pK values at, 3.68, 10.20",O6,Uncertain,P49,,,"pteridine, 3,4-dihydro-2,7-dihydroxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7133,Cn1c(=O)cnc2c(O)nc(O)nc21,"InChI=1S/C7H6N4O3/c1-11-3(12)2-8-4-5(11)9-7(14)10-6(4)13/h2H,1H3,(H2,9,10,13,14)",pKaH1,-3,20,"Ho scale , aq. H2SO4 solutions, Acidic pK values at 3.62, 12.98",O6,Uncertain,P49,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7134,CC1=Nc2c(O)nc(O)nc2N(C)C1C,"InChI=1S/C9H12N4O2/c1-4-5(2)13(3)7-6(10-4)8(14)12-9(15)11-7/h5H,1-3H3,(H2,11,12,14,15)",pKaH1,0.85,20,,O6,Uncertain,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7134,CC1=Nc2c(O)nc(O)nc2N(C)C1C,"InChI=1S/C9H12N4O2/c1-4-5(2)13(3)7-6(10-4)8(14)12-9(15)11-7/h5H,1-3H3,(H2,11,12,14,15)",pKa1,9.9,20,,O5,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7135,OC1=Nc2ncncc2NC1,"InChI=1S/C6H6N4O/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1,3,8H,2H2,(H,7,9,10,11)",pKaH1,3.31,20,I=0.01,O5,Approximate,A18,,,"pteridine, 5,6-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7136,CC1=Nc2nc(C)c(C)nc2C(C)(O)N1,"InChI=1S/C10H14N4O/c1-5-6(2)12-9-8(11-5)10(4,15)14-7(3)13-9/h15H,1-4H3,(H,12,13,14)",pKaH1,6.71,20,"rapid-reaction measurements of pKa of “hydrated 2,4,6,7-tetramethylpteridine""",O5,Approximate,A26,,,"pteridine, 3,4-dihydro-4-hydroxy-2,4,6,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7137,Cc1nc2c(OC(C)C)nc(=N)nc-2n(C)c1C,"InChI=1S/C12H17N5O/c1-6(2)18-11-9-10(15-12(13)16-11)17(5)8(4)7(3)14-9/h6,13H,1-5H3",pKaH1,7.81,20,,O5,Uncertain,P29,,,"pteridine, 2,8-dihydro-2-imino-4-isopropyloxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7138,COc1nc(=N)nc2n(C)c(C)c(C)nc1-2,"InChI=1S/C10H13N5O/c1-5-6(2)15(3)8-7(12-5)9(16-4)14-10(11)13-8/h11H,1-4H3",pKaH1(cat-ringN),7.33,20,equilibrium between cation and ring-opened neutral molecule,O5,Uncertain,P29,,,"pteridine, 2,8-dihydro-2-imino-4-methoxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7138,COc1nc(=N)nc2n(C)c(C)c(C)nc1-2,"InChI=1S/C10H13N5O/c1-5-6(2)15(3)8-7(12-5)9(16-4)14-10(11)13-8/h11H,1-4H3",pKaH1(ringcat-ringN),3.83,20,equilibrium between ring-opened cation and ring-opened neutral molecule,O5,Uncertain,P29,,,"pteridine, 2,8-dihydro-2-imino-4-methoxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7138,COc1nc(=N)nc2n(C)c(C)c(C)nc1-2,"InChI=1S/C10H13N5O/c1-5-6(2)15(3)8-7(12-5)9(16-4)14-10(11)13-8/h11H,1-4H3",pKaH1(cat-N),9.97,20,equilibrium between cation and anhydrous neutral molecule,O5,Uncertain,P29,,,"pteridine, 2,8-dihydro-2-imino-4-methoxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7139,Cn1cncc2ncc(=N)nc1-2,"InChI=1S/C7H7N5/c1-12-4-9-2-5-7(12)11-6(8)3-10-5/h2-4,8H,1H3",pKaH1,8.28,20,I=0.01,O5,Approximate,B89,,,"pteridine, 1,7-dihydro-7-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7140,Cn1cnc2nc(=N)cnc-2c1,"InChI=1S/C7H7N5/c1-12-3-5-7(10-4-12)11-6(8)2-9-5/h2-4,8H,1H3",pKaH1,6.77,20,I=0.01,O5,Approximate,B89,,,"pteridine, 3,7-dihydro-7-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7141,CC1=Nc2nccnc2CN1,"InChI=1S/C7H8N4/c1-5-10-4-6-7(11-5)9-3-2-8-6/h2-3H,4H2,1H3,(H,9,10,11)",pKaH1,7.26,20,"C=5x10-5M, I=0.01",O5,Approximate,A21,,,"pteridine, 3,4-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7142,Cc1cnc2c(n1)CNC=N2,"InChI=1S/C7H8N4/c1-5-2-9-7-6(11-5)3-8-4-10-7/h2,4H,3H2,1H3,(H,8,9,10)",pKaH1,6.66,20,"C=5x10-5M, I=0.01",O5,Approximate,A21,,,"pteridine, 3,4-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7143,CSC1=Nc2nccnc2CN1,"InChI=1S/C7H8N4S/c1-12-7-10-4-5-6(11-7)9-3-2-8-5/h2-3H,4H2,1H3,(H,9,10,11)",pKaH1,4.96,20,I=0.01,O5,Approximate,A20,,,"pteridine, 3,4-dihydro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7144,Oc1nc2cncnc2nc1O,"InChI=1S/C6H4N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)",pKaH1,0.9,20,"Ho scale, aq. HCl solutions",O6,Approximate,A17,,,"pteridine, 6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7145,CNc1nc(O)c2nc(C)c(O)nc2n1,"InChI=1S/C8H9N5O2/c1-3-6(14)11-5-4(10-3)7(15)13-8(9-2)12-5/h1-2H3,(H3,9,11,12,13,14,15)",pKaH1,2.15,not_stated,From change of fluorescence spectrum with pH,O,Uncertain,K28,,,"pteridine, 4,7-dihydroxy-6-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7145,CNc1nc(O)c2nc(C)c(O)nc2n1,"InChI=1S/C8H9N5O2/c1-3-6(14)11-5-4(10-3)7(15)13-8(9-2)12-5/h1-2H3,(H3,9,11,12,13,14,15)",pKa1,7.75,not_stated,From change of fluorescence spectrum with pH,O,Uncertain,K28,,,"pteridine, 4,7-dihydroxy-6-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7145,CNc1nc(O)c2nc(C)c(O)nc2n1,"InChI=1S/C8H9N5O2/c1-3-6(14)11-5-4(10-3)7(15)13-8(9-2)12-5/h1-2H3,(H3,9,11,12,13,14,15)",pKa2,9.94,not_stated,From change of fluorescence spectrum with pH,O,Uncertain,K28,,,"pteridine, 4,7-dihydroxy-6-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7146,Sc1nc2cncnc2nc1S,"InChI=1S/C6H4N4S2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)",pKaH1,0.74,20,,"O5, O6",Approximate,A17,,,"pteridine, 6,7-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7146,Sc1nc2cncnc2nc1S,"InChI=1S/C6H4N4S2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)",pKa1,5.21,20,,"O5, O6",Approximate,A17,,,"pteridine, 6,7-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7146,Sc1nc2cncnc2nc1S,"InChI=1S/C6H4N4S2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)",pKa2,8.14,20,,"O5, O6",Approximate,A17,,,"pteridine, 6,7-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7147,Cc1nc2cnc(N(C)C)nc2n(C)c1=O,"InChI=1S/C10H13N5O/c1-6-9(16)15(4)8-7(12-6)5-11-10(13-8)14(2)3/h5H,1-4H3",pKaH1,2.62,20,,O,Uncertain,P26,,,"pteridine, 2-dimethylamino-7,8-dihydro-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7148,Cc1nc2c(N(C)C)ncnc2n(C)c1=O,"InChI=1S/C10H13N5O/c1-6-10(16)15(4)9-7(13-6)8(14(2)3)11-5-12-9/h5H,1-4H3",pKaH1,2.42,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-7,8-dihydro-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7149,Cc1nc2c(=O)nc(N(C)C)nc-2n(CCO)c1C,"InChI=1S/C12H17N5O2/c1-7-8(2)17(5-6-18)10-9(13-7)11(19)15-12(14-10)16(3)4/h18H,5-6H2,1-4H3",pKaH1,5.8,20,,O5,Approximate,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7149,Cc1nc2c(=O)nc(N(C)C)nc-2n(CCO)c1C,"InChI=1S/C12H17N5O2/c1-7-8(2)17(5-6-18)10-9(13-7)11(19)15-12(14-10)16(3)4/h18H,5-6H2,1-4H3",pKa1,12.59,20,,O6,Uncertain,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7150,CN(C)c1nc2n(CCO)ccnc-2c(=O)n1,"InChI=1S/C10H13N5O2/c1-14(2)10-12-8-7(9(17)13-10)11-3-4-15(8)5-6-16/h3-4,16H,5-6H2,1-2H3",pKaH1,5.17,20,C=0.001M,E3bg,Approximate,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7150,CN(C)c1nc2n(CCO)ccnc-2c(=O)n1,"InChI=1S/C10H13N5O2/c1-14(2)10-12-8-7(9(17)13-10)11-3-4-15(8)5-6-16/h3-4,16H,5-6H2,1-2H3",pKa1,12.89,20,C=0.001M,O7,Uncertain,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7151,CN(C)c1nc2n(CCO)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)n1,"InChI=1S/C22H21N5O2/c1-26(2)22-24-20-18(21(29)25-22)23-17(15-9-5-3-6-10-15)19(27(20)13-14-28)16-11-7-4-8-12-16/h3-12,28H,13-14H2,1-2H3",pKaH1,4.91,20,,O5,Uncertain,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7151,CN(C)c1nc2n(CCO)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)n1,"InChI=1S/C22H21N5O2/c1-26(2)22-24-20-18(21(29)25-22)23-17(15-9-5-3-6-10-15)19(27(20)13-14-28)16-11-7-4-8-12-16/h3-12,28H,13-14H2,1-2H3",pKa1,11.66,20,,O5,Uncertain,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7152,CN(C)c1nc2n(C)ccnc-2c(=O)n1,"InChI=1S/C9H11N5O/c1-13(2)9-11-7-6(8(15)12-9)10-4-5-14(7)3/h4-5H,1-3H3",pKaH1,5.09,20,C=0.001 M,E3bg,Approximate,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7152,CN(C)c1nc2n(C)ccnc-2c(=O)n1,"InChI=1S/C9H11N5O/c1-13(2)9-11-7-6(8(15)12-9)10-4-5-14(7)3/h4-5H,1-3H3",pKa1,13.32,20,C=0.001 M,O7,Uncertain,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7153,CN(C)c1ncnc2c1ncc(=O)n2C,"InChI=1S/C9H11N5O/c1-13(2)8-7-9(12-5-11-8)14(3)6(15)4-10-7/h4-5H,1-3H3",pKaH1,2.1,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-7,8-dihydro-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7154,CN(C)c1nc2n(C)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)n1,"InChI=1S/C21H19N5O/c1-25(2)21-23-19-17(20(27)24-21)22-16(14-10-6-4-7-11-14)18(26(19)3)15-12-8-5-9-13-15/h4-13H,1-3H3",pKaH1,5.2,20,,"O5, O7",Uncertain,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-methyl-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7154,CN(C)c1nc2n(C)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)n1,"InChI=1S/C21H19N5O/c1-25(2)21-23-19-17(20(27)24-21)22-16(14-10-6-4-7-11-14)18(26(19)3)15-12-8-5-9-13-15/h4-13H,1-3H3",pKa1,13.01,20,,"O5, O7",Uncertain,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-methyl-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7155,Cc1nc2c(N(C)C)ncnc2n(-c2ccccn2)c1=O,"InChI=1S/C14H14N6O/c1-9-14(21)20(10-6-4-5-7-15-10)13-11(18-9)12(19(2)3)16-8-17-13/h4-8H,1-3H3",pKaH1,2.04,20,,O6,Uncertain,B107,,,"pteridine, 4-dimethylamino-7,8-dihydro-6-methyl-7-oxo-8-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7156,Cc1nc2c(N(C)C)nc(=O)n(C)c2nc1C,InChI=1S/C11H15N5O/c1-6-7(2)13-10-8(12-6)9(15(3)4)14-11(17)16(10)5/h1-5H3,pKaH1,3.28,20,,O5,Uncertain,P30,,,"pteridine, 4-dimethylamino-1,2-dihydro-1,6,7-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7157,CCn1c(=O)cnc2cnc(N(C)C)nc21,"InChI=1S/C10H13N5O/c1-4-15-8(16)6-11-7-5-12-10(14(2)3)13-9(7)15/h5-6H,4H2,1-3H3",pKaH1,2.14,20,No details,O,Uncertain,P34,,,"pteridine, 2-dimethylamino-8-ethyl-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7157,CCn1c(=O)cnc2cnc(N(C)C)nc21,"InChI=1S/C10H13N5O/c1-4-15-8(16)6-11-7-5-12-10(14(2)3)13-9(7)15/h5-6H,4H2,1-3H3",pKaH1,2.3,20,No details,,Uncertain,P36,,,"pteridine, 2-dimethylamino-8-ethyl-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7158,CN(C)c1ncc2ncc(O)nc2n1,"InChI=1S/C8H9N5O/c1-13(2)8-10-3-5-7(12-8)11-6(14)4-9-5/h3-4H,1-2H3,(H,10,11,12,14)",pKaH1,2.02,20,,O,Uncertain,P34,,,"pteridine, 2-dimethylamino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7158,CN(C)c1ncc2ncc(O)nc2n1,"InChI=1S/C8H9N5O/c1-13(2)8-10-3-5-7(12-8)11-6(14)4-9-5/h3-4H,1-2H3,(H,10,11,12,14)",pKa1,7.97,20,,E3bg,Uncertain,P34,,,"pteridine, 2-dimethylamino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7159,CN(C)c1nc(O)nc2nccnc12,"InChI=1S/C8H9N5O/c1-13(2)7-5-6(10-4-3-9-5)11-8(14)12-7/h3-4H,1-2H3,(H,10,11,12,14)",pKaH1,2.72,20,,O5,Uncertain,P30,,,"pteridine, 4-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7159,CN(C)c1nc(O)nc2nccnc12,"InChI=1S/C8H9N5O/c1-13(2)7-5-6(10-4-3-9-5)11-8(14)12-7/h3-4H,1-2H3,(H,10,11,12,14)",pKa1,10.43,20,,O5,Uncertain,P30,,,"pteridine, 4-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7160,CN(C)c1ncnc2ncc(O)nc12,"InChI=1S/C8H9N5O/c1-13(2)8-6-7(10-4-11-8)9-3-5(14)12-6/h3-4H,1-2H3,(H,12,14)",pKaH1,3.85,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7161,CN(C)c1ncnc2nc(O)cnc12,"InChI=1S/C8H9N5O/c1-13(2)8-6-7(10-4-11-8)12-5(14)3-9-6/h3-4H,1-2H3,(H,10,11,12,14)",pKaH1,2.18,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7161,CN(C)c1ncnc2nc(O)cnc12,"InChI=1S/C8H9N5O/c1-13(2)8-6-7(10-4-11-8)12-5(14)3-9-6/h3-4H,1-2H3,(H,10,11,12,14)",pKa1,7.5,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7162,Cc1nc2nc(O)nc(N(C)C)c2nc1C,"InChI=1S/C10H13N5O/c1-5-6(2)12-8-7(11-5)9(15(3)4)14-10(16)13-8/h1-4H3,(H,12,13,14,16)",pKaH1,3.26,20,,O5,Uncertain,P30,,,"pteridine, 4-dimethylamino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7162,Cc1nc2nc(O)nc(N(C)C)c2nc1C,"InChI=1S/C10H13N5O/c1-5-6(2)12-8-7(11-5)9(15(3)4)14-10(16)13-8/h1-4H3,(H,12,13,14,16)",pKa1,10.58,20,,O5,Uncertain,P30,,,"pteridine, 4-dimethylamino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7163,CSc1nc(N(C)C)c2ncc(O)nc2n1,"InChI=1S/C9H11N5OS/c1-14(2)8-6-7(11-5(15)4-10-6)12-9(13-8)16-3/h4H,1-3H3,(H,11,12,13,15)",pKaH1,2.24,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-7-hydroxy-2-methylmercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7163,CSc1nc(N(C)C)c2ncc(O)nc2n1,"InChI=1S/C9H11N5OS/c1-14(2)8-6-7(11-5(15)4-10-6)12-9(13-8)16-3/h4H,1-3H3,(H,11,12,13,15)",pKa1,7.78,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-7-hydroxy-2-methylmercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7164,COc1cnc2c(N(C)C)ncnc2n1,"InChI=1S/C9H11N5O/c1-14(2)9-7-8(11-5-12-9)13-6(15-3)4-10-7/h4-5H,1-3H3",pKaH1,2,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7165,CC1(C)CC(=O)C(C2Nc3cncnc3N=C2O)C(=O)C1,"InChI=1S/C14H16N4O3/c1-14(2)3-8(19)10(9(20)4-14)11-13(21)18-12-7(17-11)5-15-6-16-12/h5-6,10-11,17H,3-4H2,1-2H3,(H,15,16,18,21)",pKaH1,3.3,20,I=0.01,O5,Approximate,A18,,,"pteridine, 6-(4,4-dimethyl-2,6-dioxocyclohexyl)-5,6-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7166,Cc1nc2cnc(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1=O,"InChI=1S/C15H21N5O6/c1-6-13(25)20(12-7(17-6)4-16-15(18-12)19(2)3)14-11(24)10(23)9(22)8(5-21)26-14/h4,8-11,14,21-24H,5H2,1-3H3/t8-,9+,10+,11-,14-/m1/s1",pKaH1,2.14,20,,O,Uncertain,P26,,,"pteridine, 2-dimethylamino-8-(β-D-galactopyranosyl)-7,8-dihydro-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7167,Cc1nc2cnc(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1=O,"InChI=1S/C15H21N5O6/c1-6-13(25)20(12-7(17-6)4-16-15(18-12)19(2)3)14-11(24)10(23)9(22)8(5-21)26-14/h4,8-11,14,21-24H,5H2,1-3H3/t8-,9-,10+,11-,14-/m1/s1",pKaH1,1.99,20,,O,Uncertain,P26,,,"pteridine, 2-dimethylamino-8-(β-D-glucopyranosyl)-7,8-dihydro-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7168,CCOC(=O)c1ncc2nccnc2n1,"InChI=1S/C9H8N4O2/c1-2-15-9(14)8-12-5-6-7(13-8)11-4-3-10-6/h3-5H,2H2,1H3",pKaH1,2.73,20,C=3x10-5M. equilibrium pK involving covalently hydrated species,E3bg,Approximate,A21,,,"pteridine, 2-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7169,CCOC(=O)N1CN=Cc2nccnc21,"InChI=1S/C9H10N4O2/c1-2-15-9(14)13-6-10-5-7-8(13)12-4-3-11-7/h3-5H,2,6H2,1H3",pKaH1,3.62,20,I=0.01,O5,Approximate,C20,,,"pteridine, 1-ethoxycarbonyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7170,CCOC(=O)c1ncnc2ncc(C)nc12,"InChI=1S/C10H10N4O2/c1-3-16-10(15)8-7-9(13-5-12-8)11-4-6(2)14-7/h4-5H,3H2,1-2H3",pKaH1,3.69,20,I=0.016 1,O5,Approximate,C20,,,"pteridine, 4-ethoxycarbonyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7171,CCOC(=O)c1ncnc2nc(C)cnc12,"InChI=1S/C10H10N4O2/c1-3-16-10(15)8-7-9(13-5-12-8)14-6(2)4-11-7/h4-5H,3H2,1-2H3",pKaH1,3.69,20,"C=0.04M, equilibrium pK",E3bg,Approximate,C20,,,"pteridine, 4-ethoxycarbonyl-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7172,CCOC(=O)C(C(C)=O)C1C=Nc2ncncc2N1,"InChI=1S/C12H14N4O3/c1-3-19-12(18)10(7(2)17)8-5-14-11-9(16-8)4-13-6-15-11/h4-6,8,10,16H,3H2,1-2H3",pKaH1,3.11,20,I=0.01,O5,Approximate,A18,,,"pteridine, 6-(1-ethoxycarbonyl-2-oxopropyl)-5,6-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7173,CCOC(=O)C1NCc2nccnc2N1,"InChI=1S/C9H12N4O2/c1-2-15-9(14)8-12-5-6-7(13-8)11-4-3-10-6/h3-4,8,12H,2,5H2,1H3,(H,11,13)",pKaH1,3.31,20,C=0.001M,E3bg,Approximate,A21,,,"pteridine, 2-ethoxycarbonyl-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7174,CCOC(=O)c1ncc2c(n1)NC(O)C(O)N2,"InChI=1S/C9H12N4O4/c1-2-17-9(16)6-10-3-4-5(12-6)13-8(15)7(14)11-4/h3,7-8,11,14-15H,2H2,1H3,(H,10,12,13)",pKaH1,3.73,20,Insufficient details,O,Uncertain,C20a,,,"pteridine, 2-ethoxycarbonyl-5,6,7,8-tetrahydro-6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7175,CCN1CC=Nc2c(O)nc(O)nc21,"InChI=1S/C8H10N4O2/c1-2-12-4-3-9-5-6(12)10-8(14)11-7(5)13/h3H,2,4H2,1H3,(H2,10,11,13,14)",pKaH1,-0.1,20,,O6,Uncertain,P28,,,"pteridine, 8-ethyl-7,8-dihydro-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7175,CCN1CC=Nc2c(O)nc(O)nc21,"InChI=1S/C8H10N4O2/c1-2-12-4-3-9-5-6(12)10-8(14)11-7(5)13/h3H,2,4H2,1H3,(H2,10,11,13,14)",pKa1,10.15,20,,E3bg,Approximate,P28,,,"pteridine, 8-ethyl-7,8-dihydro-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7176,CCN1c2nc(O)nc(O)c2N=C(C)C1C,"InChI=1S/C10H14N4O2/c1-4-14-6(3)5(2)11-7-8(14)12-10(16)13-9(7)15/h6H,4H2,1-3H3,(H2,12,13,15,16)",pKaH1,0.9,20,,O6,Uncertain,P28,,,"pteridine, 8-ethyl-7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7176,CCN1c2nc(O)nc(O)c2N=C(C)C1C,"InChI=1S/C10H14N4O2/c1-4-14-6(3)5(2)11-7-8(14)12-10(16)13-9(7)15/h6H,4H2,1-3H3,(H2,12,13,15,16)",pKa1,10.12,20,,E3bg,Approximate,P28,,,"pteridine, 8-ethyl-7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7177,CCNc1nc(C)c2ncc(=O)n(CC)c2n1,"InChI=1S/C11H15N5O/c1-4-12-11-14-7(3)9-10(15-11)16(5-2)8(17)6-13-9/h6H,4-5H2,1-3H3,(H,12,14,15)",pKaH1,2.97,,No details,,Uncertain,P36,,,"pteridine, 8-ethyl-2-ethylamino-7,8-dihydro-4-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7178,CCNc1ncc2ncc(=O)n(CC)c2n1,"InChI=1S/C10H13N5O/c1-3-11-10-13-5-7-9(14-10)15(4-2)8(16)6-12-7/h5-6H,3-4H2,1-2H3,(H,11,13,14)",pKaH1,2.5,,No details,,Uncertain,P36,,,"pteridine, 8-ethyl-2-ethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7179,CCNc1ncc2c(n1)N(CC)C(=O)CN2,"InChI=1S/C10H15N5O/c1-3-11-10-13-5-7-9(14-10)15(4-2)8(16)6-12-7/h5,12H,3-4,6H2,1-2H3,(H,11,13,14)",pKaH1,5.13,,No details,,Uncertain,P36,,,"pteridine, 8-ethyl-2-ethylamino-5,6,7,8-tetrahydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7180,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O,"InChI=1S/C9H10N4O4/c1-4-8(16)13(2-3-14)6-5(10-4)7(15)12-9(17)11-6/h14H,2-3H2,1H3,(H2,11,12,15,17)",pKaH1,-1.94,20,"C=1.8x10-5M, in aq. HCl and H2SO4 solutions",O6,Uncertain,B20,,,"pteridine, 1,2,3,4,7,8-hexahydro-8-(2-hydroxyethyl)-6-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl and H2SO4 -perrin_supp7181,Cc1nc2c(=O)n(C)c(=O)n(C)c2n(C)c1=O,InChI=1S/C10H12N4O3/c1-5-8(15)12(2)7-6(11-5)9(16)14(4)10(17)13(7)3/h1-4H3,pKaH1,-1.5,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,P49,,,"pteridine, 1,2,3,4,7,8-hexahydro-1,3,6,8-tetramethyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7182,Cn1c(=O)c2ncc(=O)n(C)c2n(C)c1=O,"InChI=1S/C9H10N4O3/c1-11-5(14)4-10-6-7(11)12(2)9(16)13(3)8(6)15/h4H,1-3H3",pKaH1,-2.8,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,P49,,,"pteridine, 1,2,3,4,7,8-hexahydro-1,3,8-trimethyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7183,Cc1nc2nc(O)nc(NCCO)c2nc1C,"InChI=1S/C10H13N5O2/c1-5-6(2)13-9-7(12-5)8(11-3-4-16)14-10(17)15-9/h16H,3-4H2,1-2H3,(H2,11,13,14,15,17)",pKaH1,2.71,20,,O5,Uncertain,P30,,,"pteridine, 2-hydroxy-4-(2-hydroxyethylamino)-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7183,Cc1nc2nc(O)nc(NCCO)c2nc1C,"InChI=1S/C10H13N5O2/c1-5-6(2)13-9-7(12-5)8(11-3-4-16)14-10(17)15-9/h16H,3-4H2,1-2H3,(H2,11,13,14,15,17)",pKa1,11.19,20,,O5,Uncertain,P30,,,"pteridine, 2-hydroxy-4-(2-hydroxyethylamino)-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7184,Oc1nc2cncnc2nc1S,"InChI=1S/C6H4N4OS/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)",pKaH1,0.98,20,,"O5, O6",Approximate,A17,,,"pteridine, 6-hydroxy-7-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7184,Oc1nc2cncnc2nc1S,"InChI=1S/C6H4N4OS/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)",pKa1,6,20,,"O5, O6",Approximate,A17,,,"pteridine, 6-hydroxy-7-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7184,Oc1nc2cncnc2nc1S,"InChI=1S/C6H4N4OS/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)",pKa2,9.75,20,,"O5, O6",Approximate,A17,,,"pteridine, 6-hydroxy-7-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7185,Oc1nc2ncncc2nc1S,"InChI=1S/C6H4N4OS/c11-5-6(12)9-3-1-7-2-8-4(3)10-5/h1-2H,(H,9,12)(H,7,8,10,11)",pKaH1,0.76,20,,"O5, O6",Approximate,A17,,,"pteridine, 7-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7185,Oc1nc2ncncc2nc1S,"InChI=1S/C6H4N4OS/c11-5-6(12)9-3-1-7-2-8-4(3)10-5/h1-2H,(H,9,12)(H,7,8,10,11)",pKa1,5.64,20,,"O5, O6",Approximate,A17,,,"pteridine, 7-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7185,Oc1nc2ncncc2nc1S,"InChI=1S/C6H4N4OS/c11-5-6(12)9-3-1-7-2-8-4(3)10-5/h1-2H,(H,9,12)(H,7,8,10,11)",pKa2,9.42,20,,"O5, O6",Approximate,A17,,,"pteridine, 7-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7186,Cc1nc2cncnc2nc1O,"InChI=1S/C7H6N4O/c1-4-7(12)11-6-5(10-4)2-8-3-9-6/h2-3H,1H3,(H,8,9,11,12)",pKaH1,1.2,20,"Ho scale, aq. HCl solutions",O6,Approximate,A22,,,"pteridine, 7-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7187,CNc1nc(O)nc2nccnc12,"InChI=1S/C7H7N5O/c1-8-5-4-6(10-3-2-9-4)12-7(13)11-5/h2-3H,1H3,(H2,8,10,11,12,13)",pKaH1,2.62,20,,O5,Uncertain,P30,,,"pteridine, 2-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7187,CNc1nc(O)nc2nccnc12,"InChI=1S/C7H7N5O/c1-8-5-4-6(10-3-2-9-4)12-7(13)11-5/h2-3H,1H3,(H2,8,10,11,12,13)",pKa1,11.79,20,,O5,Uncertain,P30,,,"pteridine, 2-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7188,CNc1ncnc2ncc(O)nc12,"InChI=1S/C7H7N5O/c1-8-6-5-7(11-3-10-6)9-2-4(13)12-5/h2-3H,1H3,(H,12,13)(H,8,9,10,11)",pKaH1,3.46,20,,O5,Uncertain,S43,,,"pteridine, 6-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7189,CNc1ncc2ncc(O)nc2n1,"InChI=1S/C7H7N5O/c1-8-7-10-2-4-6(12-7)11-5(13)3-9-4/h2-3H,1H3,(H2,8,10,11,12,13)",pKaH1,2.08,20,"Ho scale, aq. HCl solutions",O6,Approximate,B90,,,"pteridine, 7-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7189,CNc1ncc2ncc(O)nc2n1,"InChI=1S/C7H7N5O/c1-8-7-10-2-4-6(12-7)11-5(13)3-9-4/h2-3H,1H3,(H2,8,10,11,12,13)",pKa1,7.64,20,I=0.01,O5,Approximate,B90,,,"pteridine, 7-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7190,CNc1ncnc2nc(O)cnc12,"InChI=1S/C7H7N5O/c1-8-6-5-7(11-3-10-6)12-4(13)2-9-5/h2-3H,1H3,(H2,8,10,11,12,13)",pKaH1,2.22,20,,O5,Uncertain,S43,,,"pteridine, 7-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7190,CNc1ncnc2nc(O)cnc12,"InChI=1S/C7H7N5O/c1-8-6-5-7(11-3-10-6)12-4(13)2-9-5/h2-3H,1H3,(H2,8,10,11,12,13)",pKa1,7.54,20,,O5,Uncertain,S43,,,"pteridine, 7-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7191,Cc1nc2nc(NCC(C)C)nc(C)c2nc1C,"InChI=1S/C13H19N5/c1-7(2)6-14-13-17-10(5)11-12(18-13)16-9(4)8(3)15-11/h7H,6H2,1-5H3,(H,14,16,17,18)",pKaH1,3.08,20,I=0.01,O5,Approximate,B80,,,"pteridine, 2-isobutylamino-4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7192,Sc1cnc2ncncc2n1,"InChI=1S/C6H4N4S/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)",pKaH1,3.01,20,I=0.01,O5,Approximate,A17,,,"pteridine, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7192,Sc1cnc2ncncc2n1,"InChI=1S/C6H4N4S/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)",pKa1,5.83,20,equilibrium pK for anion formation,O5,Approximate,A17,,,"pteridine, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7193,Cc1cnc2ncncc2n1,"InChI=1S/C7H6N4/c1-5-2-9-7-6(11-5)3-8-4-10-7/h2-4H,1H3",pKaH1,3.89,20,"I=0.001M, equilibrium pK involving covalently hydrated species",E3bg,Approximate,A21,,,"pteridine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7193,Cc1cnc2ncncc2n1,"InChI=1S/C7H6N4/c1-5-2-9-7-6(11-5)3-8-4-10-7/h2-4H,1H3",pK(covalently hydrated),4.98,20,"pK of covalently hydrated species, determined by rapid-reaction technique",E3bg,Approximate,A21,,,"pteridine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,, -perrin_supp7194,CNc1cnc2cncnc2n1,"InChI=1S/C7H7N5/c1-8-6-3-10-5-2-9-4-11-7(5)12-6/h2-4H,1H3,(H,8,9,11,12)",pKaH1,2.51,20,,O5,Approximate,B89,,,"pteridine, 7-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7195,CSc1cnc2ncncc2n1,"InChI=1S/C7H6N4S/c1-12-6-3-9-7-5(11-6)2-8-4-10-7/h2-4H,1H3",pKaH1,3.22,20,I=0.01,O5,Approximate,A17,,,"pteridine, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7196,CCCNc1ncc2nccnc2n1,"InChI=1S/C9H11N5/c1-2-3-12-9-13-6-7-8(14-9)11-5-4-10-7/h4-6H,2-3H2,1H3,(H,11,12,13,14)",pKaH1,3.73,20,I=0.01,O5,Approximate,B80,,,"pteridine, 2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7198,CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(C)nc3cnc(N(C)C)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,"InChI=1S/C23H29N5O10/c1-10-21(33)28(20-15(25-10)8-24-23(26-20)27(6)7)22-19(37-14(5)32)18(36-13(4)31)17(35-12(3)30)16(38-22)9-34-11(2)29/h8,16-19,22H,9H2,1-7H3/t16-,17-,18+,19-,22-/m1/s1",pKaH1,1.68,20,,O,Uncertain,P26,,,"pteridine, 8-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-2-dimethylamino-7,8-dihydro-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7199,CC(=O)C(O)[C@H]1O[C@@H](Oc2cnc3cnc(N)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O,"InChI=1S/C20H23N5O10/c1-7(26)13(30)14-18(31,8(2)27)20(33,10(4)29)19(32,9(3)28)16(35-14)34-12-6-22-11-5-23-17(21)25-15(11)24-12/h5-6,13-14,16,30-33H,1-4H3,(H2,21,23,24,25)/t13?,14-,16-,18-,19+,20+/m1/s1",pKaH1,2.56,20,,O,Uncertain,P34,,,"pteridine, 7-(2,3,4,6-tetraacetyl-β-D-glucopyranosyloxy)-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7200,CC(=O)C(O)[C@H]1O[C@@H](Oc2cnc3cnc(N(C)C)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O,"InChI=1S/C22H27N5O10/c1-9(28)15(32)16-20(33,10(2)29)22(35,12(4)31)21(34,11(3)30)18(37-16)36-14-8-23-13-7-24-19(27(5)6)26-17(13)25-14/h7-8,15-16,18,32-35H,1-6H3/t15?,16-,18-,20-,21+,22+/m1/s1",pKaH1,1.81,20,,O,Uncertain,P34,,,"pteridine, 7-(2,3,4,6-tetraacetyl-β-D-glucopyranosyloxy)-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7201,c1cnc2c(n1)CNCN2,"InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-2,7H,3-4H2,(H,9,10)",pKaH1,5.62,20,C=0.001 M,E3bg,Approximate,A21,,,"pteridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7201,c1cnc2c(n1)CNCN2,"InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-2,7H,3-4H2,(H,9,10)",pKaH2,0.1,20,"C=5x10-5M, Ho scale, aq. HCl solutions",O6,Approximate,A21,,,"pteridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7202,OC1Nc2cncnc2NC1O,"InChI=1S/C6H8N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2,5-6,9,11-12H,(H,7,8,10)",pKaH1,5.12,20,neutral molecule reverts to pteridine on standing,O5,Uncertain,A26,,,"pteridine, 5,6,7,8-tetrahydro-6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7203,CNc1ncnc2c1n(C)c(=O)c(=O)n2C,"InChI=1S/C9H11N5O2/c1-10-6-5-7(12-4-11-6)14(3)9(16)8(15)13(5)2/h4H,1-3H3,(H,10,11,12)",pKaH1,1.53,20,"Ho scale, aq. HCl solutions",O6,Approximate,B90,,,"pteridine, 5,6,7,8-tetrahydro-5,8-dimethyl-4-methylamino-6,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7204,Cn1c(=O)c2ncc(O)nc2n(C)c1=O,"InChI=1S/C8H8N4O3/c1-11-6-5(9-3-4(13)10-6)7(14)12(2)8(11)15/h3H,1-2H3,(H,10,13)",pKaH1,-2.1,20,"Ho scale, aq. H2SO4 solutions. Acidic pk value at 3.41. pk values of tautomeric forms are also given",O6,Uncertain,P49,,,"pteridine, 1,2,3,4-tetrahydro-7-hydroxy-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7205,Cn1c(O)nc2c(ncc(=O)n2C)c1=O,"InChI=1S/C8H8N4O3/c1-11-4(13)3-9-5-6(11)10-8(15)12(2)7(5)14/h3H,1-2H3,(H,10,15)",pKaH1,-3,20,"Ho scale, aq. H2SO4 solutions. Acidic pK value at 3.66",O6,Uncertain,P49,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,8-dimethyl-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7206,CN1c2nc(O)n(C)c(=O)c2N=C(c2ccccc2)C1c1ccccc1,"InChI=1S/C20H18N4O2/c1-23-17(14-11-7-4-8-12-14)15(13-9-5-3-6-10-13)21-16-18(23)22-20(26)24(2)19(16)25/h3-12,17H,1-2H3,(H,22,26)",pKaH1,0.2,20,,O6,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,8-dimethyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7206,CN1c2nc(O)n(C)c(=O)c2N=C(c2ccccc2)C1c1ccccc1,"InChI=1S/C20H18N4O2/c1-23-17(14-11-7-4-8-12-14)15(13-9-5-3-6-10-13)21-16-18(23)22-20(26)24(2)19(16)25/h3-12,17H,1-2H3,(H,22,26)",pKa1,10.3,20,,O5,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,8-dimethyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7207,CN1CC=Nc2c1ncn(C)c2=O,"InChI=1S/C8H10N4O/c1-11-4-3-9-6-7(11)10-5-12(2)8(6)13/h3,5H,4H2,1-2H3",pKaH1,0.06,20,,O6,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-3,8-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7207,CN1CC=Nc2c1ncn(C)c2=O,"InChI=1S/C8H10N4O/c1-11-4-3-9-6-7(11)10-5-12(2)8(6)13/h3,5H,4H2,1-2H3",pKa1,10.41,20,,E3bg,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-3,8-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7208,Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)C(c1ccccc1)N2CCO,"InChI=1S/C21H20N4O3/c1-24-20(27)17-19(23-21(24)28)25(12-13-26)18(15-10-6-3-7-11-15)16(22-17)14-8-4-2-5-9-14/h2-11,18,26H,12-13H2,1H3,(H,23,28)",pKaH1,-0.2,20,,O6,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3-methyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7208,Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)C(c1ccccc1)N2CCO,"InChI=1S/C21H20N4O3/c1-24-20(27)17-19(23-21(24)28)25(12-13-26)18(15-10-6-3-7-11-15)16(22-17)14-8-4-2-5-9-14/h2-11,18,26H,12-13H2,1H3,(H,23,28)",pKa1,8.5,20,,O5,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3-methyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7209,Cn1c(O)nc2c(c1=O)N=CCN2CCO,"InChI=1S/C9H12N4O3/c1-12-8(15)6-7(11-9(12)16)13(4-5-14)3-2-10-6/h2,14H,3-5H2,1H3,(H,11,16)",pKaH1,-0.4,20,,O6,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7209,Cn1c(O)nc2c(c1=O)N=CCN2CCO,"InChI=1S/C9H12N4O3/c1-12-8(15)6-7(11-9(12)16)13(4-5-14)3-2-10-6/h2,14H,3-5H2,1H3,(H,11,16)",pKa1,10.35,20,,O5,Approximate,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7210,CC1=Nc2c(nc(O)n(C)c2=O)N(CCO)C1C,"InChI=1S/C11H16N4O3/c1-6-7(2)15(4-5-16)9-8(12-6)10(17)14(3)11(18)13-9/h7,16H,4-5H2,1-3H3,(H,13,18)",pKaH1,0.36,20,,O6,Approximate,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7210,CC1=Nc2c(nc(O)n(C)c2=O)N(CCO)C1C,"InChI=1S/C11H16N4O3/c1-6-7(2)15(4-5-16)9-8(12-6)10(17)14(3)11(18)13-9/h7,16H,4-5H2,1-3H3,(H,13,18)",pKa1,9.93,20,,O5,Approximate,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7211,CC1=Nc2c(nc(O)n(C)c2=O)N(CCCO)C1C,"InChI=1S/C12H18N4O3/c1-7-8(2)16(5-4-6-17)10-9(13-7)11(18)15(3)12(19)14-10/h8,17H,4-6H2,1-3H3,(H,14,19)",pKaH1,0.41,20,,O6,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(3-hydroxypropyl)-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7211,CC1=Nc2c(nc(O)n(C)c2=O)N(CCCO)C1C,"InChI=1S/C12H18N4O3/c1-7-8(2)16(5-4-6-17)10-9(13-7)11(18)15(3)12(19)14-10/h8,17H,4-6H2,1-3H3,(H,14,19)",pKa1,10.12,20,,O5,Approximate,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(3-hydroxypropyl)-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7212,CC1=Nc2c(nc(O)n(C)c2=O)N(C)C1C,"InChI=1S/C10H14N4O2/c1-5-6(2)13(3)8-7(11-5)9(15)14(4)10(16)12-8/h6H,1-4H3,(H,12,16)",pKaH1,0.82,20,,O6,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7212,CC1=Nc2c(nc(O)n(C)c2=O)N(C)C1C,"InChI=1S/C10H14N4O2/c1-5-6(2)13(3)8-7(11-5)9(15)14(4)10(16)12-8/h6H,1-4H3,(H,12,16)",pKa1,10.34,20,,O5,Approximate,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7213,Cc1nc2c(=O)n(C)c(=O)n(C)c2nc1O,"InChI=1S/C9H10N4O3/c1-4-7(14)11-6-5(10-4)8(15)13(3)9(16)12(6)2/h1-3H3,(H,11,14)",pKaH1,-1.1,20,"Ho scale, aq. H2SO4 solutions. Acidic pK value at 3.83. pK values of tautomeric forms are also given",O6,Uncertain,P49,,,"pteridine, 1,2,3,4-tetrahydro-7-hydroxy-1,3,6-trimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7214,Cc1nc2c(=O)n(C)c(O)nc2n(C)c1=O,"InChI=1S/C9H10N4O3/c1-4-7(14)12(2)6-5(10-4)8(15)13(3)9(16)11-6/h1-3H3,(H,11,16)",pKaH1,-1.5,20,"Ho scale, aq. H2SO4 solutions. Acidic pK value at 4.25",O6,Uncertain,P49,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,6,8-trimethyl-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7215,Cn1ccnc2c(=O)n(C)c(=N)nc1-2,"InChI=1S/C8H9N5O/c1-12-4-3-10-5-6(12)11-8(9)13(2)7(5)14/h3-4,9H,1-2H3",pKaH1(cat-hydrated),7.92,20,equilibrium between cation and hydrated neutral molecule,O5,Approximate,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,8-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7215,Cn1ccnc2c(=O)n(C)c(=N)nc1-2,"InChI=1S/C8H9N5O/c1-12-4-3-10-5-6(12)11-8(9)13(2)7(5)14/h3-4,9H,1-2H3",pKaH2,12.17,20,equilibrium between cation and hydrated neutral molecule,O7,Uncertain,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,8-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7215,Cn1ccnc2c(=O)n(C)c(=N)nc1-2,"InChI=1S/C8H9N5O/c1-12-4-3-10-5-6(12)11-8(9)13(2)7(5)14/h3-4,9H,1-2H3",pKaH(cat-anydrous),8.71,20,equilibrium between cation and anhydrous neutral molecule,O5,Uncertain,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,8-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7216,Cn1c2nc(=N)n(C)c(=O)c-2nc(-c2ccccc2)c1-c1ccccc1,"InChI=1S/C20H17N5O/c1-24-17(14-11-7-4-8-12-14)15(13-9-5-3-6-10-13)22-16-18(24)23-20(21)25(2)19(16)26/h3-12,21H,1-2H3",pKaH1,8.64,20,,O5,Uncertain,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,8-dimethyl-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7217,Cc1nc2c(=O)n(C)c(=N)nc-2n(C)c1C,"InChI=1S/C10H13N5O/c1-5-6(2)14(3)8-7(12-5)9(16)15(4)10(11)13-8/h11H,1-4H3",pKaH1(cat-hydrated),8.25,20,equilibrium between cation and hydrated neutral molecule,O5,Approximate,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7217,Cc1nc2c(=O)n(C)c(=N)nc-2n(C)c1C,"InChI=1S/C10H13N5O/c1-5-6(2)14(3)8-7(12-5)9(16)15(4)10(11)13-8/h11H,1-4H3",pKaH2,13.72,20,equilibrium between cation and hydrated neutral molecule,O7,Uncertain,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7217,Cc1nc2c(=O)n(C)c(=N)nc-2n(C)c1C,"InChI=1S/C10H13N5O/c1-5-6(2)14(3)8-7(12-5)9(16)15(4)10(11)13-8/h11H,1-4H3",pKaH(cat-anhydrous),10.04,20,equilibrium between cation and anhydrous neutral molecule,O5,Uncertain,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7217,Cc1nc2c(=O)n(C)c(=N)nc-2n(C)c1C,"InChI=1S/C10H13N5O/c1-5-6(2)14(3)8-7(12-5)9(16)15(4)10(11)13-8/h11H,1-4H3",pKaH(ringcat-ringN),4.6,20,"equilibrium between ring-opened cation -and ring-opened neutral molecule",O5,Uncertain,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7218,COc1cnc2c(=O)n(C)c(=O)n(C)c2n1,"InChI=1S/C9H10N4O3/c1-12-7-6(8(14)13(2)9(12)15)10-4-5(11-7)16-3/h4H,1-3H3",pKaH1,-2.1,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,P49,,,"pteridine, 1,2,3,4-tetrahydro-7-methoxy-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7219,COc1nc2c(nc1C)c(=O)n(C)c(=O)n2C,InChI=1S/C10H12N4O3/c1-5-8(17-4)12-7-6(11-5)9(15)14(3)10(16)13(7)2/h1-4H3,pKaH1,-1,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,P49,,,"pteridine, 1,2,3,4-tetrahydro-7-methoxy-1,3,6-trimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7220,Cc1nc(C)c2nc(C)c(C)nc2n1,InChI=1S/C10H12N4/c1-5-6(2)13-10-9(12-5)7(3)11-8(4)14-10/h1-4H3,pKaH1(eq),2.6,20,"equilibrium pK value, I=0.01",O5,Approximate,A26,,,"pteridine, 2,4,6,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7220,Cc1nc(C)c2nc(C)c(C)nc2n1,InChI=1S/C10H12N4/c1-5-6(2)13-10-9(12-5)7(3)11-8(4)14-10/h1-4H3,pK(hydrate),6.66,20,"pK of hydrated species, I=0.01",O5,Uncertain,A26,,,"pteridine, 2,4,6,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,, -perrin_supp7221,Oc1cnc2c(O)nc(O)nc2n1,"InChI=1S/C6H4N4O3/c11-2-1-7-3-4(8-2)9-6(13)10-5(3)12/h1H,(H3,8,9,10,11,12,13)",pKaH1,-2.9,20,"Ho scale, aq. H2SO4 solutions. Acidic pK values at 3.47, 9.85",O6,Uncertain,P49,,,"pteridine, 2,4,7-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7222,Cc1nc2c(O)nc(O)nc2nc1O,"InChI=1S/C7H6N4O3/c1-2-5(12)9-4-3(8-2)6(13)11-7(14)10-4/h1H3,(H3,9,10,11,12,13,14)",pKaH1,-1.65,20,"Ho scale, aq. H2SO4 solutions. Acidic pK values at 4.10, 10.20",O6,Uncertain,P49,,,"pteridine, 2,4,7-trihydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7223,Cc1ncc2nc(C)c(C)nc2n1,"InChI=1S/C9H10N4/c1-5-6(2)12-9-8(11-5)4-10-7(3)13-9/h4H,1-3H3",pKaH1,3.76,20,"Equilibrium value, I=0.01",O5,Approximate,A26,,,"pteridine, 2,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7224,Cc1nc2ncnc(C)c2nc1C,"InChI=1S/C9H10N4/c1-5-6(2)13-9-8(12-5)7(3)10-4-11-9/h4H,1-3H3",pKaH1,1.74,20,"Equilibrium value, Ho scale, aq. HCl solutions",O6,Approximate,A26,,,"pteridine, 4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7225,CC(=O)Nc1nc2nc(C)[nH]c2c(=O)n1C,"InChI=1S/C9H11N5O2/c1-4-10-6-7(11-4)13-9(12-5(2)15)14(3)8(6)16/h1-3H3,(H,10,11)(H,12,13,15)",pKaH1,2.35,20,,O5,Approximate,P35,,,"purine, 2-acetamido-1,6-dihydro-1,8-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7225,CC(=O)Nc1nc2nc(C)[nH]c2c(=O)n1C,"InChI=1S/C9H11N5O2/c1-4-10-6-7(11-4)13-9(12-5(2)15)14(3)8(6)16/h1-3H3,(H,10,11)(H,12,13,15)",pKa1,9.2,20,,O5,Approximate,P35,,,"purine, 2-acetamido-1,6-dihydro-1,8-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7226,CC(=O)Nc1nc(O)c2c(n1)nc(C)n2C,"InChI=1S/C9H11N5O2/c1-4-10-7-6(14(4)3)8(16)13-9(12-7)11-5(2)15/h1-3H3,(H2,11,12,13,15,16)",pKaH1,3.11,8,C=0.001M,E3bg,Approximate,P35,,,"purine, 2-acetamido-6-hydroxy-7,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7226,CC(=O)Nc1nc(O)c2c(n1)nc(C)n2C,"InChI=1S/C9H11N5O2/c1-4-10-7-6(14(4)3)8(16)13-9(12-7)11-5(2)15/h1-3H3,(H2,11,12,13,15,16)",pKa1,8.62,8,C=0.001M,E3bg,Approximate,P35,,,"purine, 2-acetamido-6-hydroxy-7,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7227,CC(=O)Nc1nc(O)c2nc(C)n(C)c2n1,"InChI=1S/C9H11N5O2/c1-4-10-6-7(14(4)3)12-9(11-5(2)15)13-8(6)16/h1-3H3,(H2,11,12,13,15,16)",pKaH1,3.17,20,,O5,Approximate,P35,,,"purine, 2-acetamido-6-hydroxy-8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7227,CC(=O)Nc1nc(O)c2nc(C)n(C)c2n1,"InChI=1S/C9H11N5O2/c1-4-10-6-7(14(4)3)12-9(11-5(2)15)13-8(6)16/h1-3H3,(H2,11,12,13,15,16)",pKa1,8.93,20,,O5,Approximate,P35,,,"purine, 2-acetamido-6-hydroxy-8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7228,CC(=O)Nc1nc(O)c2[nH]c(C)nc2n1,"InChI=1S/C8H9N5O2/c1-3-9-5-6(10-3)12-8(11-4(2)14)13-7(5)15/h1-2H3,(H3,9,10,11,12,13,14,15)",pKaH1,3.12,20,C=0.001M,E3bg,Approximate,P35,,,"purine, 2-acetamido-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7228,CC(=O)Nc1nc(O)c2[nH]c(C)nc2n1,"InChI=1S/C8H9N5O2/c1-3-9-5-6(10-3)12-8(11-4(2)14)13-7(5)15/h1-2H3,(H3,9,10,11,12,13,14,15)",pKa1,8.62,20,C=0.001M,E3bg,Approximate,P35,,,"purine, 2-acetamido-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7229,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.18,20,Extrapolated to I=0,O5,Approximate,C21,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7231,Cc1nc2nc(N)n(C)c(=O)c2[nH]1,"InChI=1S/C7H9N5O/c1-3-9-4-5(10-3)11-7(8)12(2)6(4)13/h1-2H3,(H2,8,11)(H,9,10)",pKaH1,4.07,20,,O5,Approximate,P35,,,"purine, 2-amino-1,6-dihydro-1,8-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7231,Cc1nc2nc(N)n(C)c(=O)c2[nH]1,"InChI=1S/C7H9N5O/c1-3-9-4-5(10-3)11-7(8)12(2)6(4)13/h1-2H3,(H2,8,11)(H,9,10)",pKa1,11.22,20,,O5,Uncertain,P35,,,"purine, 2-amino-1,6-dihydro-1,8-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7232,Cn1c(N)nc2nc(C(F)(F)F)[nH]c2c1=O,"InChI=1S/C7H6F3N5O/c1-15-4(16)2-3(14-6(15)11)13-5(12-2)7(8,9)10/h1H3,(H2,11,14)(H,12,13)",pKaH1,1.45,20,C=0.001M,O6,Approximate,P35,,,"purine, 2-amino-1,6-dihydro-1-methyl-6-oxo-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7232,Cn1c(N)nc2nc(C(F)(F)F)[nH]c2c1=O,"InChI=1S/C7H6F3N5O/c1-15-4(16)2-3(14-6(15)11)13-5(12-2)7(8,9)10/h1H3,(H2,11,14)(H,12,13)",pKa1,6.87,20,C=0.001M,E3bg,Approximate,P35,,,"purine, 2-amino-1,6-dihydro-1-methyl-6-oxo-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7233,CC1=NC2NC(N)=NC(=O)C2=N1,"InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h4H,1H3,(H3,7,10,11,12)",pKaH2,-1.12,20,"C=2x10-5M, Ho scale",O6,Uncertain,B20,,,"purine, 2-amino-3,4-dihydro-8-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7233,CC1=NC2NC(N)=NC(=O)C2=N1,"InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h4H,1H3,(H3,7,10,11,12)",pKaH1,4.1,20,"C=2x10-5M, I=0.01, acetate and formate buffers",O5,Approximate,B20,,,"purine, 2-amino-3,4-dihydro-8-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7233,CC1=NC2NC(N)=NC(=O)C2=N1,"InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h4H,1H3,(H3,7,10,11,12)",pKa1,9.7,20,"C=3x10-5M, I=0.01 for proton loss",O5,Approximate,B20,,,"purine, 2-amino-3,4-dihydro-8-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7233,CC1=NC2NC(N)=NC(=O)C2=N1,"InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h4H,1H3,(H3,7,10,11,12)",pKa2,13.18,20,C=3x10-5M; in aq. KOH solutions,O7,Uncertain,B20,,,"purine, 2-amino-3,4-dihydro-8-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH -perrin_supp7234,CCn1cnc2ncnc-2c1N,"InChI=1S/C7H9N5/c1-2-12-4-11-7-5(6(12)8)9-3-10-7/h3-4H,2,8H2,1H3",pKaH1,6.9,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7234,CCn1cnc2ncnc-2c1N,"InChI=1S/C7H9N5/c1-2-12-4-11-7-5(6(12)8)9-3-10-7/h3-4H,2,8H2,1H3",pKa1,11.4,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7235,CCn1cnc(N)c2ncnc1-2,"InChI=1S/C7H9N5/c1-2-12-4-11-6(8)5-7(12)10-3-9-5/h3-4H,2,8H2,1H3",pKaH1,6.5,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7236,CCn1cnc2ncnc(N)c21,"InChI=1S/C7H9N5/c1-2-12-4-11-7-5(12)6(8)9-3-10-7/h3-4H,2H2,1H3,(H2,8,9,10)",pKaH1,3.7,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-7-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7236,CCn1cnc2ncnc(N)c21,"InChI=1S/C7H9N5/c1-2-12-4-11-7-5(12)6(8)9-3-10-7/h3-4H,2H2,1H3,(H2,8,9,10)",pKa1,9.5,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-7-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7237,CCn1cnc2c(N)ncnc21,"InChI=1S/C7H9N5/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h3-4H,2H2,1H3,(H2,8,9,10)",pKaH1,4.1,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-9-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7239,CN1C(O)=c2c(ncn2C)=NC1N,"InChI=1S/C7H11N5O/c1-11-3-9-5-4(11)6(13)12(2)7(8)10-5/h3,7,13H,8H2,1-2H3",pKaH1,3.4,20,,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-1,7-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7241,Cc1nc2nc(N)nc(O)c2n1C,"InChI=1S/C7H9N5O/c1-3-9-5-4(12(3)2)6(13)11-7(8)10-5/h1-2H3,(H3,8,10,11,13)",pKaH1,4.4,,,O5,Uncertain,P35,,,"purine, 2-amino-6-hydroxy-7,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7241,Cc1nc2nc(N)nc(O)c2n1C,"InChI=1S/C7H9N5O/c1-3-9-5-4(12(3)2)6(13)11-7(8)10-5/h1-2H3,(H3,8,10,11,13)",pKa1,9.9,,,O5,Uncertain,P35,,,"purine, 2-amino-6-hydroxy-7,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7242,Cc1nc2c(O)nc(N)nc2n1C,"InChI=1S/C7H9N5O/c1-3-9-4-5(12(3)2)10-7(8)11-6(4)13/h1-2H3,(H3,8,10,11,13)",pKaH1,4.11,20,,O5,Approximate,P35,,,"purine, 2-amino-6-hydroxy-8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7242,Cc1nc2c(O)nc(N)nc2n1C,"InChI=1S/C7H9N5O/c1-3-9-4-5(12(3)2)10-7(8)11-6(4)13/h1-2H3,(H3,8,10,11,13)",pKa1,9.95,20,,O5,Approximate,P35,,,"purine, 2-amino-6-hydroxy-8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7242,Cc1nc2c(O)nc(N)nc2n1C,"InChI=1S/C7H9N5O/c1-3-9-4-5(12(3)2)10-7(8)11-6(4)13/h1-2H3,(H3,8,10,11,13)",pKaH2,-1.82,20,,O6,Uncertain,B25,,,"purine, 2-amino-6-hydroxy-8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7243,Cn1c(N)nc2ncnc-2c1O,"InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2,12H,1H3,(H2,7,8,9,10)",pKaH1,3.13,20,,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7243,Cn1c(N)nc2ncnc-2c1O,"InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2,12H,1H3,(H2,7,8,9,10)",pKa1,10.54,20,,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7244,Cn1cnc2nc(N)nc(O)c21,"InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)",pKaH1,3.5,20,,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7244,Cn1cnc2nc(N)nc(O)c21,"InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)",pKa1,9.95,20,,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7245,Cc1nc2nc(N)nc(O)c2[nH]1,"InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h1H3,(H4,7,8,9,10,11,12)",pKaH1,4.03,20,,O5,Uncertain,P35,,,"purine, 2-amino-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7245,Cc1nc2nc(N)nc(O)c2[nH]1,"InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h1H3,(H4,7,8,9,10,11,12)",pKa1,9.7,20,,O5,Uncertain,P35,,,"purine, 2-amino-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7245,Cc1nc2nc(N)nc(O)c2[nH]1,"InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h1H3,(H4,7,8,9,10,11,12)",pKa2,13,20,,O7,Uncertain,P35,,,"purine, 2-amino-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), -perrin_supp7246,Cn1cnc2c(O)nc(N)nc21,"InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)",pKaH2,-1.12,20,Ho scale,O6,Uncertain,B25,,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7246,Cn1cnc2c(O)nc(N)nc21,"InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)",pKaH1,4.1,20,Ho scale,O5,Approximate,B25,,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7246,Cn1cnc2c(O)nc(N)nc21,"InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)",pKa1,9.7,20,Ho scale,O5,Approximate,B25,,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7246,Cn1cnc2c(O)nc(N)nc21,"InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)",pKa2,13.18,20,Ho scale,O7,Uncertain,B25,,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7246,Cn1cnc2c(O)nc(N)nc21,"InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)",pKaH1,2.83,20,Ho scale,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7246,Cn1cnc2c(O)nc(N)nc21,"InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)",pKa1,9.8,20,Ho scale,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7247,Cn1c(C(F)(F)F)nc2nc(N)nc(O)c21,"InChI=1S/C7H6F3N5O/c1-15-2-3(12-5(15)7(8,9)10)13-6(11)14-4(2)16/h1H3,(H3,11,13,14,16)",pKaH1,2.08,20,,O5,Approximate,P35,,,"purine, 2-amino-6-hydroxy-7-methyl-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7247,Cn1c(C(F)(F)F)nc2nc(N)nc(O)c21,"InChI=1S/C7H6F3N5O/c1-15-2-3(12-5(15)7(8,9)10)13-6(11)14-4(2)16/h1H3,(H3,11,13,14,16)",pKa1,8.8,20,,O5,Approximate,P35,,,"purine, 2-amino-6-hydroxy-7-methyl-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7248,Cn1c(C(F)(F)F)nc2c(O)nc(N)nc21,"InChI=1S/C7H6F3N5O/c1-15-3-2(4(16)14-6(11)13-3)12-5(15)7(8,9)10/h1H3,(H3,11,13,14,16)",pKaH1,0.86,20,,O6,Approximate,P35,,,"purine, 2-amino-6-hydroxy-9-methyl-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7248,Cn1c(C(F)(F)F)nc2c(O)nc(N)nc21,"InChI=1S/C7H6F3N5O/c1-15-3-2(4(16)14-6(11)13-3)12-5(15)7(8,9)10/h1H3,(H3,11,13,14,16)",pKa1,9.16,20,,O5,Approximate,P35,,,"purine, 2-amino-6-hydroxy-9-methyl-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), -perrin_supp7249,Nc1nc(O)c2[nH]c(C(F)(F)F)nc2n1,"InChI=1S/C6H4F3N5O/c7-6(8,9)4-11-1-2(12-4)13-5(10)14-3(1)15/h(H4,10,11,12,13,14,15)",pKaH1,1.23,20,,O6,Approximate,P35,,,"purine, 2-amino-6-hydroxy-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7249,Nc1nc(O)c2[nH]c(C(F)(F)F)nc2n1,"InChI=1S/C6H4F3N5O/c7-6(8,9)4-11-1-2(12-4)13-5(10)14-3(1)15/h(H4,10,11,12,13,14,15)",pKa1,6.52,20,C=0.001M,E3bg,Approximate,P35,,,"purine, 2-amino-6-hydroxy-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), -perrin_supp7249,Nc1nc(O)c2[nH]c(C(F)(F)F)nc2n1,"InChI=1S/C6H4F3N5O/c7-6(8,9)4-11-1-2(12-4)13-5(10)14-3(1)15/h(H4,10,11,12,13,14,15)",pKa2,11.5,20,C=0.001M,O7,Approximate,P35,,,"purine, 2-amino-6-hydroxy-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), -perrin_supp7250,Cn1cnc2ncnc-2c1N,"InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3",pKaH1,7.2,not_stated,No details,O5,Uncertain,P3,,,"purine, 6-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7250,Cn1cnc2ncnc-2c1N,"InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3",pKa1,11,not_stated,No details,O5,Uncertain,P3,,,"purine, 6-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7250,Cn1cnc2ncnc-2c1N,"InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3",pKaH1,7.2,,No details,O,Uncertain,L14,,,"purine, 6-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7250,Cn1cnc2ncnc-2c1N,"InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3",pKa1,11,,No details,O,Uncertain,L14,,,"purine, 6-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7251,Cn1cnc(N)c2ncnc1-2,"InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3",pKaH1,6.1,not_stated,No details,O5,Uncertain,P3,,,"purine, 6-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7251,Cn1cnc(N)c2ncnc1-2,"InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3",pKaH1,5.7,,No details,O,Uncertain,P4,,,"purine, 6-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7252,Cn1cnc2ncnc(N)c21,"InChI=1S/C6H7N5/c1-11-3-10-6-4(11)5(7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)",pKaH1,4.2,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7253,Cn1cnc2c(N)ncnc21,"InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)",pKaH1,3.9,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7254,CS(=O)(=O)c1nc2nc(N)ncc2[nH]1,"InChI=1S/C6H7N5O2S/c1-14(12,13)6-9-3-2-8-5(7)10-4(3)11-6/h2H,1H3,(H3,7,8,9,10,11)",pKaH1,2.08,20,"Ho scale, aq. HCl solutions",O6,Approximate,A6,,,"purine, 2-amino-8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7254,CS(=O)(=O)c1nc2nc(N)ncc2[nH]1,"InChI=1S/C6H7N5O2S/c1-14(12,13)6-9-3-2-8-5(7)10-4(3)11-6/h2H,1H3,(H3,7,8,9,10,11)",pKa1,5.66,20,I=0.01,O5,Approximate,A6,,,"purine, 2-amino-8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7255,CSc1nc2nc(N)ncc2[nH]1,"InChI=1S/C6H7N5S/c1-12-6-9-3-2-8-5(7)10-4(3)11-6/h2H,1H3,(H3,7,8,9,10,11)",pKaH1,4.35,20,I=0.01,O5,Approximate,A6,,,"purine, 2-amino-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7255,CSc1nc2nc(N)ncc2[nH]1,"InChI=1S/C6H7N5S/c1-12-6-9-3-2-8-5(7)10-4(3)11-6/h2H,1H3,(H3,7,8,9,10,11)",pKa1,8.53,20,I=0.01,O5,Approximate,A6,,,"purine, 2-amino-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7256,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc1-2,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-5)15(3-14-8)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1",pKaH1,5.5,,No details,,Uncertain,L15,,,"purine, 6-amino-3-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7257,Nc1ncnc2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c12,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10?/m1/s1",pKaH1,3.9,,No details,O,Uncertain,L14,,,"purine, 6-amino-7-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7259,Nc1ncc2[nH]c(C(F)(F)F)nc2n1,"InChI=1S/C6H4F3N5/c7-6(8,9)4-12-2-1-11-5(10)14-3(2)13-4/h1H,(H3,10,11,12,13,14)",pKaH1,2.54,20,I=0.01,O5,Approximate,A6,,,"purine, 2-amino-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7259,Nc1ncc2[nH]c(C(F)(F)F)nc2n1,"InChI=1S/C6H4F3N5/c7-6(8,9)4-12-2-1-11-5(10)14-3(2)13-4/h1H,(H3,10,11,12,13,14)",pKa1,6.19,20,I=0.01,O5,Approximate,A6,,,"purine, 2-amino-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7260,CC1=NC2(O)NC(O)=NC=C2N1Cc1ccccc1,"InChI=1S/C13H14N4O2/c1-9-15-13(19)11(7-14-12(18)16-13)17(9)8-10-5-3-2-4-6-10/h2-7,19H,8H2,1H3,(H2,14,16,18)",pKaH1,0.91,20,,O6,Approximate,B23,,,"purine, 7-benzyl-2,4-dihydroxy-8-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7260,CC1=NC2(O)NC(O)=NC=C2N1Cc1ccccc1,"InChI=1S/C13H14N4O2/c1-9-15-13(19)11(7-14-12(18)16-13)17(9)8-10-5-3-2-4-6-10/h2-7,19H,8H2,1H3,(H2,14,16,18)",pKa1,8.49,20,,O5,Uncertain,B23,,,"purine, 7-benzyl-2,4-dihydroxy-8-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7261,Sc1nc2cncnc2n1Cc1ccccc1,"InChI=1S/C12H10N4S/c17-12-15-10-6-13-8-14-11(10)16(12)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,15,17)",pKaH1,1.69,20,"Ho scale, aq. HCl solutions",O6,Approximate,B83,,,"purine, 9-benzyl-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7261,Sc1nc2cncnc2n1Cc1ccccc1,"InChI=1S/C12H10N4S/c17-12-15-10-6-13-8-14-11(10)16(12)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,15,17)",pKa1,7.16,20,I=0.01,O5,Approximate,B83,,,"purine, 9-benzyl-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7262,CSc1nc2cncnc2n1Cc1ccccc1,"InChI=1S/C13H12N4S/c1-18-13-16-11-7-14-9-15-12(11)17(13)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3",pKaH1,2.79,20,I=0.01,O5,Approximate,B83,,,"purine, 9-benzyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7263,CSc1ncc2[nH]c(SC)nc2n1,"InChI=1S/C7H8N4S2/c1-12-6-8-3-4-5(10-6)11-7(9-4)13-2/h3H,1-2H3,(H,8,9,10,11)",pKaH1,2.16,,Ho scale and I=0.01 buffer,"O5, O6",Approximate,A6,,,"purine, 2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7263,CSc1ncc2[nH]c(SC)nc2n1,"InChI=1S/C7H8N4S2/c1-12-6-8-3-4-5(10-6)11-7(9-4)13-2/h3H,1-2H3,(H,8,9,10,11)",pKa1,7.78,,Ho scale and I=0.01 buffer,"O5, O6",Approximate,A6,,,"purine, 2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7264,CCCCNc1nc(C)c2c(ncn2C)n1,"InChI=1S/C11H17N5/c1-4-5-6-12-11-14-8(2)9-10(15-11)13-7-16(9)3/h7H,4-6H2,1-3H3,(H,12,14,15)",pKaH1,4.78,20,I=0.01,O5,Approximate,B80,,,"purine, 2-butylamino-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7265,CCCCNc1nc(C)nc2c1ncn2C,"InChI=1S/C11H17N5/c1-4-5-6-12-10-9-11(15-8(2)14-10)16(3)7-13-9/h7H,4-6H2,1-3H3,(H,12,14,15)",pKaH1,4.96,20,I=0.01,O5,Approximate,B83,,,"purine, 6-butylamino-2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7266,CCCCNc1nc2cnc(C)nc2n1C,"InChI=1S/C11H17N5/c1-4-5-6-12-11-15-9-7-13-8(2)14-10(9)16(11)3/h7H,4-6H2,1-3H3,(H,12,15)",pKaH1,5.4,20,I=0.01,O5,Approximate,B83,,,"purine, 8-butylamino-2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7267,Clc1ncc2[nH]cnc2n1,"InChI=1S/C5H3ClN4/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H,7,8,9,10)",pKaH1,0.69,20,"C=10-4m, Ho scale",O6,Approximate,B24,,,"purine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7267,Clc1ncc2[nH]cnc2n1,"InChI=1S/C5H3ClN4/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H,7,8,9,10)",pKa1,8.21,20,"C=10-4M, I=0.01",O5,Approximate,B24,,,"purine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7268,Clc1ncnc2nc[nH]c12,"InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)",pKaH1,0.45,20,"C=10-4m, Ho scale",O6,Approximate,B24,,,"purine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7268,Clc1ncnc2nc[nH]c12,"InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)",pKa1,7.88,20,"C=10-4M, I=0.01",O5,Approximate,B24,,,"purine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7269,Clc1nc2ncncc2[nH]1,"InChI=1S/C5H3ClN4/c6-5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H,7,8,9,10)",pKaH1,1.77,20,"C=10-4M, Ho scale",O6,Approximate,B24,,,"purine, 8-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7269,Clc1nc2ncncc2[nH]1,"InChI=1S/C5H3ClN4/c6-5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H,7,8,9,10)",pKa1,6.02,20,"C=10-4M, I=0.01",O5,Approximate,B24,,,"purine, 8-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7270,Cc1nc(Cl)nc2c1ncn2C,"InChI=1S/C7H7ClN4/c1-4-5-6(11-7(8)10-4)12(2)3-9-5/h3H,1-2H3",pKaH1,0.79,20,"Ho scale, aq. HCl solutions",O6,Approximate,B80,,,"purine, 2-chloro-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7271,Cn1cnc2cnc(Cl)nc21,"InChI=1S/C6H5ClN4/c1-11-3-9-4-2-8-6(7)10-5(4)11/h2-3H,1H3",pKaH1,0.65,20,C=2x10-4M Ho scale,O6,Approximate,B24,,,"purine, 2-chloro-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7272,Cn1cnc2c(Cl)ncnc21,"InChI=1S/C6H5ClN4/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3",pKaH1,0.2,20,"C=10-4M, Ho scale",O6,Approximate,B24,,,"purine, 6-chloro-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7273,Cn1c(Cl)nc2cncnc21,"InChI=1S/C6H5ClN4/c1-11-5-4(10-6(11)7)2-8-3-9-5/h2-3H,1H3",pKaH1,2,20,"C=10-4M, Ho scale, at zero time",O6,Approximate,B24,,,"purine, 8-chloro-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7274,Clc1nc(Cl)c2[nH]cnc2n1,"InChI=1S/C5H2Cl2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)",pKaH1,-1.16,20,"C=10-4M, Ho scale",O6,Uncertain,B24,,,"purine, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7274,Clc1nc(Cl)c2[nH]cnc2n1,"InChI=1S/C5H2Cl2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)",pKa1,7.06,20,"C=10-4M, I=0.01",O5,Approximate,B24,,,"purine, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7275,N=c1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1CCO,"InChI=1S/C12H17N5O5/c13-10-7-11(15-4-16(10)1-2-18)17(5-14-7)12-9(21)8(20)6(3-19)22-12/h4-6,8-9,12-13,18-21H,1-3H2/t6-,8-,9-,12-/m1/s1",pKaH1,8.3,,No details,,Uncertain,W20,,,"purine, 1,6-dihydro-1-(2-hydroxyethyl)-6-imino-9-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7276,Cn1cnc(=S)c2[nH]cnc21,"InChI=1S/C6H6N4S/c1-10-3-9-6(11)4-5(10)8-2-7-4/h2-3H,1H3,(H,7,8)",pKaH1,1.69,not stated,,"O5, O6",Uncertain,E18,,,"purine, 3,6-dihydro-3-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7276,Cn1cnc(=S)c2[nH]cnc21,"InChI=1S/C6H6N4S/c1-10-3-9-6(11)4-5(10)8-2-7-4/h2-3H,1H3,(H,7,8)",pKa1,7.51,not stated,,"O5, O6",Uncertain,E18,,,"purine, 3,6-dihydro-3-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7277,Oc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKaH1,-0.29,40.1,,,Uncertain,W23,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7277,Oc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa1,9.93,40.1,,,Uncertain,W23,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7279,Cn1cnc2nc(O)nc(O)c21,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)",pKaH1,-0.57,40.1,,SOL,Uncertain,W23,,,"purine, 2,6-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7279,Cn1cnc2nc(O)nc(O)c21,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)",pKa1,10.4,40.1,,SOL,Uncertain,W23,,,"purine, 2,6-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7280,Cc1nc(S)nc2c1nc(S)n2C,"InChI=1S/C7H8N4S2/c1-3-4-5(10-6(12)8-3)11(2)7(13)9-4/h1-2H3,(H,9,13)(H,8,10,12)",pKaH1,-1.45,20,"C=6x10-6M, in aq. HCl solutions, Ho scale",O6,Uncertain,J11,,,"purine, 2,8-dimercapto-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7280,Cc1nc(S)nc2c1nc(S)n2C,"InChI=1S/C7H8N4S2/c1-3-4-5(10-6(12)8-3)11(2)7(13)9-4/h1-2H3,(H,9,13)(H,8,10,12)",pKa1,6.12,20,"C=5x10-6M, I=0.01",O5,Approximate,J11,,,"purine, 2,8-dimercapto-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7280,Cc1nc(S)nc2c1nc(S)n2C,"InChI=1S/C7H8N4S2/c1-3-4-5(10-6(12)8-3)11(2)7(13)9-4/h1-2H3,(H,9,13)(H,8,10,12)",pKa2,9.81,20,"C=5x10-6M, I=0.01",O5,Approximate,J11,,,"purine, 2,8-dimercapto-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7281,Cc1ncnc2c1ncn2C,"InChI=1S/C7H8N4/c1-5-6-7(9-3-8-5)11(2)4-10-6/h3-4H,1-2H3",pKaH1,3.16,20,I=0.01,O5,Approximate,B83,,,"purine, 6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7282,Cc1nc(N(C)C)nc2c1ncn2C,"InChI=1S/C9H13N5/c1-6-7-8(14(4)5-10-7)12-9(11-6)13(2)3/h5H,1-4H3",pKaH1,4.73,20,"C=2.5x10-5M, I=0.01",O5,Approximate,J11,,,"purine, 2-dimethylamino-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7282,Cc1nc(N(C)C)nc2c1ncn2C,"InChI=1S/C9H13N5/c1-6-7-8(14(4)5-10-7)12-9(11-6)13(2)3/h5H,1-4H3",pKaH2,-0.23,20,"C=2x10-5M, in aq. HCl solutions, Ho scale",O6,Uncertain,J11,,,"purine, 2-dimethylamino-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7283,CN(C)c1ncn(C)c2ncnc1-2,"InChI=1S/C8H11N5/c1-12(2)7-6-8(10-4-9-6)13(3)5-11-7/h4-5H,1-3H3",pKaH1,5.8,,No details,O,Uncertain,P4,,,"purine, 6-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7285,CSc1nc(C)c2nc(SC)n(C)c2n1,InChI=1S/C9H12N4S2/c1-5-6-7(12-8(10-5)14-3)13(2)9(11-6)15-4/h1-4H3,pKaH1,2.92,20,C=2x10-5M. I=0.01,O5,Approximate,J11,,,"purine, 6,9-dimethyl-2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7286,Cc1nc(S(C)=O)nc2c1ncn2C,"InChI=1S/C8H10N4OS/c1-5-6-7(12(2)4-9-6)11-8(10-5)14(3)13/h4H,1-3H3",pKaH1,0.54,20,"C=6x10-5M, in aq. HCl solutions, Ho scale",O6,Uncertain,J11,,,"purine, 6,9-dimethyl-2-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7287,CSc1nc(C)nc2c1ncn2C,"InChI=1S/C8H10N4S/c1-5-10-7-6(8(11-5)13-3)9-4-12(7)2/h4H,1-3H3",pKaH1,2.05,20,"Ho scale, aq. HCl solutions",O6,Approximate,B83,,,"purine, 2,9-dimethyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7288,CSc1nc2cnc(C)nc2n1C,"InChI=1S/C8H10N4S/c1-5-9-4-6-7(10-5)12(2)8(11-6)13-3/h4H,1-3H3",pKaH1,3.78,20,I=0.01,O5,Approximate,B83,,,"purine, 2,9-dimethyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7289,CSc1nc(C)c2c(ncn2C)n1,"InChI=1S/C8H10N4S/c1-5-6-7(9-4-12(6)2)11-8(10-5)13-3/h4H,1-3H3",pKaH1,2.24,20,I=0.01,O5,Approximate,B83,,,"purine, 6,7-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7290,CSc1nc(C)c2[nH]c(C)nc2n1,"InChI=1S/C8H10N4S/c1-4-6-7(11-5(2)10-6)12-8(9-4)13-3/h1-3H3,(H,9,10,11,12)",pKaH1,3.01,20,I=0.01,O5,Approximate,J11,,,"purine, 6,8-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7292,CSc1nc(C)c2ncn(C)c2n1,"InChI=1S/C8H10N4S/c1-5-6-7(12(2)4-9-6)11-8(10-5)13-3/h4H,1-3H3",pKaH1,2.6,20,I=0.01,O5,Approximate,B83,,,"purine, 6,9-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7293,CCOc1ncc2[nH]cnc2n1,"InChI=1S/C7H8N4O/c1-2-12-7-8-3-5-6(11-7)10-4-9-5/h3-4H,2H2,1H3,(H,8,9,10,11)",pKaH1,2.46,20,"C=10-4M, I=0.01",O5,Approximate,B19,,,"purine, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7293,CCOc1ncc2[nH]cnc2n1,"InChI=1S/C7H8N4O/c1-2-12-7-8-3-5-6(11-7)10-4-9-5/h3-4H,2H2,1H3,(H,8,9,10,11)",pKa1,9.47,20,"C=10-4M, I=0.01",O5,Approximate,B19,,,"purine, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7294,CCOc1ncnc2nc[nH]c12,"InChI=1S/C7H8N4O/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)",pKaH1,2.13,20,"C=10-4M, I=0.01","O5, O6",Approximate,B19,,,"purine, 6-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7294,CCOc1ncnc2nc[nH]c12,"InChI=1S/C7H8N4O/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)",pKa1,9.52,20,"C=10-4M, I=0.01","O5, O6",Approximate,B19,,,"purine, 6-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7295,CCOc1ncc2ncn(C)c2n1,"InChI=1S/C8H10N4O/c1-3-13-8-9-4-6-7(11-8)12(2)5-10-6/h4-5H,3H2,1-2H3",pKaH1,2.53,20,"C=10-4M, I=0.01",O5,Approximate,B19,,,"purine, 2-ethoxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7296,CCOc1ncnc2c1ncn2C,"InChI=1S/C8H10N4O/c1-3-13-8-6-7(9-4-10-8)12(2)5-11-6/h4-5H,3H2,1-2H3",pKaH1,1.9,20,"C=10-4M. in aq. HCl solutions, Ho scale",O6,Approximate,B19,,,"purine, 6-ethoxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7297,CCOc1nc2cncnc2n1C,"InChI=1S/C8H10N4O/c1-3-13-8-11-6-4-9-5-10-7(6)12(8)2/h4-5H,3H2,1-2H3",pKaH1,3.45,20,"C=5x10-5M, I=0.01",O5,Approximate,B19,,,"purine, 8-ethoxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7298,CCC(=O)Nc1nc(O)c2[nH]c(CC)nc2n1,"InChI=1S/C10H13N5O2/c1-3-5-11-7-8(12-5)14-10(15-9(7)17)13-6(16)4-2/h3-4H2,1-2H3,(H3,11,12,13,14,15,16,17)",pKaH1,3.4,20,,O5,Uncertain,P35,,,"purine, 8-ethyl-6-hydroxy-2-propionamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7298,CCC(=O)Nc1nc(O)c2[nH]c(CC)nc2n1,"InChI=1S/C10H13N5O2/c1-3-5-11-7-8(12-5)14-10(15-9(7)17)13-6(16)4-2/h3-4H2,1-2H3,(H3,11,12,13,14,15,16,17)",pKa1,9.3,20,,O5,Uncertain,P35,,,"purine, 8-ethyl-6-hydroxy-2-propionamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7299,CCSc1nc(C)c2ncn(C)c2n1,"InChI=1S/C9H12N4S/c1-4-14-9-11-6(2)7-8(12-9)13(3)5-10-7/h5H,4H2,1-3H3",pKaH1,2.64,20,"C=2x10-5M, I=0.01",O5,Approximate,J11,,,"purine, 2-ethylthio-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7300,CCCCCCNc1nc(C)c2c(ncn2C)n1,"InChI=1S/C13H21N5/c1-4-5-6-7-8-14-13-16-10(2)11-12(17-13)15-9-18(11)3/h9H,4-8H2,1-3H3,(H,14,16,17)",pKaH1,4.77,20,I=0.01,O5,Approximate,B80,,,"purine, 2-hexylamino-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7301,CSc1nc(C)c2nc(O)n(C)c2n1,"InChI=1S/C8H10N4OS/c1-4-5-6(11-7(9-4)14-3)12(2)8(13)10-5/h1-3H3,(H,10,13)",pKaH1,2.62,20,"C=2x10-5M, I=0.01",O5,Approximate,J11,,,"purine, 8-hydroxy-6,9-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7301,CSc1nc(C)c2nc(O)n(C)c2n1,"InChI=1S/C8H10N4OS/c1-4-5-6(11-7(9-4)14-3)12(2)8(13)10-5/h1-3H3,(H,10,13)",pKa1,9.41,20,"C=2x10-5M, I=0.01",O5,Approximate,J11,,,"purine, 8-hydroxy-6,9-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7302,OCCNc1ncnc2nc[nH]c12,"InChI=1S/C7H9N5O/c13-2-1-8-6-5-7(10-3-9-5)12-4-11-6/h3-4,13H,1-2H2,(H2,8,9,10,11,12)",pKaH1,3.7,,No details,,Uncertain,W20,,,"purine, 6-(2-hydroxyethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7302,OCCNc1ncnc2nc[nH]c12,"InChI=1S/C7H9N5O/c13-2-1-8-6-5-7(10-3-9-5)12-4-11-6/h3-4,13H,1-2H2,(H2,8,9,10,11,12)",pKa1,10.1,,No details,,Uncertain,W20,,,"purine, 6-(2-hydroxyethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7303,OCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C12H17N5O5/c18-2-1-13-10-7-11(15-4-14-10)17(5-16-7)12-9(21)8(20)6(3-19)22-12/h4-6,8-9,12,18-21H,1-3H2,(H,13,14,15)/t6-,8-,9-,12-/m1/s1",pKaH1,3.1,,No details,,Uncertain,W20,,,"purine, 6-(2-hydroxyethylamino)-9-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7304,Cc1nc(O)nc2nc[nH]c12,"InChI=1S/C6H6N4O/c1-3-4-5(8-2-7-4)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)",pKaH1,2.24,20,I=0.01,O5,Approximate,A6,,,"purine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7304,Cc1nc(O)nc2nc[nH]c12,"InChI=1S/C6H6N4O/c1-3-4-5(8-2-7-4)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)",pKa1,8.9,20,C=0.01M,E3bg,Approximate,A6,,,"purine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7304,Cc1nc(O)nc2nc[nH]c12,"InChI=1S/C6H6N4O/c1-3-4-5(8-2-7-4)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)",pKa2,12.46,20,C=0.01M,O7,Approximate,A6,,,"purine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7305,Cn1cnc(O)c2ncnc1-2,"InChI=1S/C6H6N4O/c1-10-3-9-6(11)4-5(10)8-2-7-4/h2-3,11H,1H3",pKaH1,2.61,not_stated,,O5,Uncertain,E18,,,"purine, 6-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7305,Cn1cnc(O)c2ncnc1-2,"InChI=1S/C6H6N4O/c1-10-3-9-6(11)4-5(10)8-2-7-4/h2-3,11H,1H3",pKa1,8.34,not_stated,,O5,Uncertain,E18,,,"purine, 6-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7306,Cn1cnc2ncnc(O)c21,"InChI=1S/C6H6N4O/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)",pKaH1,2.12,not_stated,,O5,Uncertain,E18,,,"purine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7306,Cn1cnc2ncnc(O)c21,"InChI=1S/C6H6N4O/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)",pKa1,9,not_stated,,O5,Uncertain,E18,,,"purine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7307,CNc1nc(O)c2[nH]cnc2n1,"InChI=1S/C6H7N5O/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)",pKaH1,3.3,not_stated,Insufficient details,O,Uncertain,S28,,,"purine, 6-hydroxy-2-methylamino-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7307,CNc1nc(O)c2[nH]cnc2n1,"InChI=1S/C6H7N5O/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)",pKa1,8.9,not_stated,Insufficient details,O,Uncertain,S28,,,"purine, 6-hydroxy-2-methylamino-",['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7307,CNc1nc(O)c2[nH]cnc2n1,"InChI=1S/C6H7N5O/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)",pKa2,12.8,not_stated,Insufficient details,O,Uncertain,S28,,,"purine, 6-hydroxy-2-methylamino-",['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7308,CC(=CCc1ncnc2nc[nH]c12)CO,"InChI=1S/C10H12N4O/c1-7(4-15)2-3-8-9-10(13-5-11-8)14-6-12-9/h2,5-6,15H,3-4H2,1H3,(H,11,12,13,14)",pKaH1,4.4,,"trans-isomer, no experimental details",,Uncertain,L16,,,"purine, 6-(4-hydroxy-3-methylbut-2-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7308,CC(=CCc1ncnc2nc[nH]c12)CO,"InChI=1S/C10H12N4O/c1-7(4-15)2-3-8-9-10(13-5-11-8)14-6-12-9/h2,5-6,15H,3-4H2,1H3,(H,11,12,13,14)",pKa1,9.8,,"trans-isomer, no experimental details",,Uncertain,L16,,,"purine, 6-(4-hydroxy-3-methylbut-2-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7309,CSc1nc2nc(O)ncc2[nH]1,"InChI=1S/C6H6N4OS/c1-12-6-8-3-2-7-5(11)9-4(3)10-6/h2H,1H3,(H2,7,8,9,10,11)",pKaH1,2.25,20,I=0.01,O5,Approximate,A6,,,"purine, 2-hydroxy-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7309,CSc1nc2nc(O)ncc2[nH]1,"InChI=1S/C6H6N4OS/c1-12-6-8-3-2-7-5(11)9-4(3)10-6/h2H,1H3,(H2,7,8,9,10,11)",pKa1,7.25,20,I=0.01,O5,Approximate,A6,,,"purine, 2-hydroxy-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7309,CSc1nc2nc(O)ncc2[nH]1,"InChI=1S/C6H6N4OS/c1-12-6-8-3-2-7-5(11)9-4(3)10-6/h2H,1H3,(H2,7,8,9,10,11)",pKa2,12.38,20,I=0.01,O7,Uncertain,A6,,,"purine, 2-hydroxy-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7310,Cc1nc2nc(S)nc(C)c2[nH]1,"InChI=1S/C7H8N4S/c1-3-5-6(10-4(2)9-5)11-7(12)8-3/h1-2H3,(H2,8,9,10,11,12)",pKaH1,1.74,20,"C=10-5M, , in aq. HCl solutions, Ho scale",O6,Uncertain,J11,,,"purine, 2-mercapto-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7310,Cc1nc2nc(S)nc(C)c2[nH]1,"InChI=1S/C7H8N4S/c1-3-5-6(10-4(2)9-5)11-7(12)8-3/h1-2H3,(H2,8,9,10,11,12)",pKa1,7.99,20,"C=10-5M, I=0.01",O5,Uncertain,J11,,,"purine, 2-mercapto-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7310,Cc1nc2nc(S)nc(C)c2[nH]1,"InChI=1S/C7H8N4S/c1-3-5-6(10-4(2)9-5)11-7(12)8-3/h1-2H3,(H2,8,9,10,11,12)",pKa2,11.65,20,"C=10-5M, I=0.01",O5,Uncertain,J11,,,"purine, 2-mercapto-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7311,Cc1ncc2nc(S)n(C)c2n1,"InChI=1S/C7H8N4S/c1-4-8-3-5-6(9-4)11(2)7(12)10-5/h3H,1-2H3,(H,10,12)",pKaH1,2.82,20,I=0.01,O5,Approximate,B83,,,"purine, 8-mercapto-2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7311,Cc1ncc2nc(S)n(C)c2n1,"InChI=1S/C7H8N4S/c1-4-8-3-5-6(9-4)11(2)7(12)10-5/h3H,1-2H3,(H,10,12)",pKa1,7.66,20,I=0.01,O5,Approximate,B83,,,"purine, 8-mercapto-2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7312,Cc1nc2nc(S)ncc2[nH]1,"InChI=1S/C6H6N4S/c1-3-8-4-2-7-6(11)10-5(4)9-3/h2H,1H3,(H2,7,8,9,10,11)",pKaH1,1.15,20,"C=2x10-5M, , in aq. HCl solutions, Ho scale",O6,Approximate,J11,,,"purine, 2-mercapto-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7312,Cc1nc2nc(S)ncc2[nH]1,"InChI=1S/C6H6N4S/c1-3-8-4-2-7-6(11)10-5(4)9-3/h2H,1H3,(H2,7,8,9,10,11)",pKa1,7.57,20,"C=10-5M, I=0.015",O5,Approximate,J11,,,"purine, 2-mercapto-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7312,Cc1nc2nc(S)ncc2[nH]1,"InChI=1S/C6H6N4S/c1-3-8-4-2-7-6(11)10-5(4)9-3/h2H,1H3,(H2,7,8,9,10,11)",pKa2,11.23,20,"C=10-5M, I=0.015",O5,Approximate,J11,,,"purine, 2-mercapto-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7313,Cn1cnc2c(S)ncnc21,"InChI=1S/C6H6N4S/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)",pKaH1,1.42,not_stated,,"O5, O6",Uncertain,E18,,,"purine, 6-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7313,Cn1cnc2c(S)ncnc21,"InChI=1S/C6H6N4S/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)",pKa1,7.96,not_stated,,"O5, O6",Uncertain,E18,,,"purine, 6-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7314,Cc1nc(S)nc2c1nc(C)n2C,"InChI=1S/C8H10N4S/c1-4-6-7(11-8(13)9-4)12(3)5(2)10-6/h1-3H3,(H,9,11,13)",pKaH2,-2.57,20,"C=9x10-6M, in aq. H2SO4 solutions Ho scale",O6,Uncertain,J11,,,"purine, 2-mercapto-6,8,9-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7314,Cc1nc(S)nc2c1nc(C)n2C,"InChI=1S/C8H10N4S/c1-4-6-7(11-8(13)9-4)12(3)5(2)10-6/h1-3H3,(H,9,11,13)",pKaH1,0.93,20,"C=9x10-6M, in aq. HCl solutions, Ho scale",O6,Uncertain,J11,,,"purine, 2-mercapto-6,8,9-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7314,Cc1nc(S)nc2c1nc(C)n2C,"InChI=1S/C8H10N4S/c1-4-6-7(11-8(13)9-4)12(3)5(2)10-6/h1-3H3,(H,9,11,13)",pKa1,8.42,20,"C=2.5x10-5M, I=0.01",O5,Approximate,J11,,,"purine, 2-mercapto-6,8,9-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7315,COc1nc(C)c2ncn(C)c2n1,"InChI=1S/C8H10N4O/c1-5-6-7(12(2)4-9-6)11-8(10-5)13-3/h4H,1-3H3",pKaH1,3.05,1,"C=2x10-5M, I=0.01",O5,Approximate,J11,,,"purine, 2-methoxy-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7316,CNc1ncc2[nH]cnc2n1,"InChI=1S/C6H7N5/c1-7-6-8-2-4-5(11-6)10-3-9-4/h2-3H,1H3,(H2,7,8,9,10,11)",pKaH1,3.99,20,C=0.005M,E3bg,Approximate,B90,,,"purine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7316,CNc1ncc2[nH]cnc2n1,"InChI=1S/C6H7N5/c1-7-6-8-2-4-5(11-6)10-3-9-4/h2-3H,1H3,(H2,7,8,9,10,11)",pKa1,10.37,20,I=0.01,O5,Approximate,B90,,,"purine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7317,CSc1nc(C)c2[nH]c(SC)nc2n1,"InChI=1S/C8H10N4S2/c1-4-5-6(11-7(9-4)13-2)12-8(10-5)14-3/h1-3H3,(H,9,10,11,12)",pKaH2,-1.36,20,"C=4x10-6M, , in aq. HCl solutions, Ho scale",O6,Uncertain,J11,,,"purine, 6-methyl-2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7317,CSc1nc(C)c2[nH]c(SC)nc2n1,"InChI=1S/C8H10N4S2/c1-4-5-6(11-7(9-4)13-2)12-8(10-5)14-3/h1-3H3,(H,9,10,11,12)",pKaH1,2.74,20,"C=10-5M, I=0.01",O5,Approximate,J11,,,"purine, 6-methyl-2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7317,CSc1nc(C)c2[nH]c(SC)nc2n1,"InChI=1S/C8H10N4S2/c1-4-5-6(11-7(9-4)13-2)12-8(10-5)14-3/h1-3H3,(H,9,10,11,12)",pKa1,7.9,20,"C=8x10-6M, I=0.01",O5,Uncertain,J11,,,"purine, 6-methyl-2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7318,CNc1ncnc2c1ncn2C,"InChI=1S/C7H9N5/c1-8-6-5-7(10-3-9-6)12(2)4-11-5/h3-4H,1-2H3,(H,8,9,10)",pKaH1,4.07,20,I=0.01,O5,Approximate,B90,,,"purine, 9-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7319,CNc1nc(SC)nc2c1ncn2C,"InChI=1S/C8H11N5S/c1-9-6-5-7(13(2)4-10-5)12-8(11-6)14-3/h4H,1-3H3,(H,9,11,12)",pKaH1,2.97,20,I=0.01,O5,Approximate,B90,,,"purine, 9-methyl-6-methylamino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7320,Cn1cnc2cnc(N3CCCCC3)nc21,"InChI=1S/C11H15N5/c1-15-8-13-9-7-12-11(14-10(9)15)16-5-3-2-4-6-16/h7-8H,2-6H2,1H3",pKaH1,4.1,20,"C=4x10-5M, I=0.01",O5,Approximate,B19,,,"purine, 9-methyl-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7320,Cn1cnc2cnc(N3CCCCC3)nc21,"InChI=1S/C11H15N5/c1-15-8-13-9-7-12-11(14-10(9)15)16-5-3-2-4-6-16/h7-8H,2-6H2,1H3",pKaH2,-0.38,20,"C=5x10-5M, Ho scale",O6,Uncertain,B19,,,"purine, 9-methyl-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7321,Cn1cnc2c(N3CCCCC3)ncnc21,"InChI=1S/C11H15N5/c1-15-8-14-9-10(15)12-7-13-11(9)16-5-3-2-4-6-16/h7-8H,2-6H2,1H3",pKaH1,4.12,20,"C=4x10-5M, I=0.01",O5,Approximate,B19,,,"purine, 9-methyl-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7321,Cn1cnc2c(N3CCCCC3)ncnc21,"InChI=1S/C11H15N5/c1-15-8-14-9-10(15)12-7-13-11(9)16-5-3-2-4-6-16/h7-8H,2-6H2,1H3",pKaH2,-1.54,20,"C=4x10M, in aq. H2SO4 solutions, Ho scale",O6,Uncertain,B19,,,"purine, 9-methyl-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7322,Cn1c(N2CCCCC2)nc2cncnc21,"InChI=1S/C11H15N5/c1-15-10-9(7-12-8-13-10)14-11(15)16-5-3-2-4-6-16/h7-8H,2-6H2,1H3",pKaH1,4.06,20,"C=4x10-5M, I=0.01",O5,Approximate,B19,,,"purine, 9-methyl-8-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7322,Cn1c(N2CCCCC2)nc2cncnc21,"InChI=1S/C11H15N5/c1-15-10-9(7-12-8-13-10)14-11(15)16-5-3-2-4-6-16/h7-8H,2-6H2,1H3",pKaH2,0.39,20,"C=4x10-5M, in aq. HCl solutions, Ho scale",O6,Approximate,B19,,,"purine, 9-methyl-8-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7323,CS(=O)(=O)c1nc2ncncc2[nH]1,"InChI=1S/C6H6N4O2S/c1-13(11,12)6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)",pKaH1,0.42,20,C=0.01M,O6,Approximate,A6,,,"purine, 8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7323,CS(=O)(=O)c1nc2ncncc2[nH]1,"InChI=1S/C6H6N4O2S/c1-13(11,12)6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)",pKa1,4.9,20,C=0.01M,E3bg,Approximate,A6,,,"purine, 8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7324,CSc1ncnc2nc[nH]c12,"InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)",pKaH1,1.63,20,"C=6x10-5M, in aq. HCl solutions, Ho scale",O6,Approximate,A9,,,"purine, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,HCl -perrin_supp7325,Cn1cnc2cnc([N+](C)(C)C)nc21,"InChI=1S/C9H14N5/c1-13-6-11-7-5-10-9(12-8(7)13)14(2,3)4/h5-6H,1-4H3/q+1",pKaH1,0.39,20,"C=3x10-5M, as chloride Ho scale",O6,Approximate,B27,,,"purine, 9-methyl-2-trimethylammonium-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7326,c1nc2nc(N3CCCCC3)ncc2[nH]1,"InChI=1S/C10H13N5/c1-2-4-15(5-3-1)10-11-6-8-9(14-10)13-7-12-8/h6-7H,1-5H2,(H,11,12,13,14)",pKaH1,3.97,20,"C=5x10-5M, I=0.01",O5,Approximate,B19,,,"purine, 2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7326,c1nc2nc(N3CCCCC3)ncc2[nH]1,"InChI=1S/C10H13N5/c1-2-4-15(5-3-1)10-11-6-8-9(14-10)13-7-12-8/h6-7H,1-5H2,(H,11,12,13,14)",pKa1,10.24,20,"C=5x10-5M, I=0.01",O5,Approximate,B19,,,"purine, 2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7327,c1nc(N2CCCCC2)c2[nH]cnc2n1,"InChI=1S/C10H13N5/c1-2-4-15(5-3-1)10-8-9(12-6-11-8)13-7-14-10/h6-7H,1-5H2,(H,11,12,13,14)",pKaH1,4.33,20,"C=8x10-5M, I=0.01",O5,Approximate,B19,,,"purine, 6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7327,c1nc(N2CCCCC2)c2[nH]cnc2n1,"InChI=1S/C10H13N5/c1-2-4-15(5-3-1)10-8-9(12-6-11-8)13-7-14-10/h6-7H,1-5H2,(H,11,12,13,14)",pKa1,10.04,20,"C=4x10-4M, I=0.01",O5,Approximate,B19,,,"purine, 6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7328,Clc1nc(Cl)c2[nH]c(Cl)nc2n1,"InChI=1S/C5HCl3N4/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H,9,10,11,12)",pKaH1,-3.1,20,"C=5x10-5M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,B24,,,"purine, 2,6,8-trichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7328,Clc1nc(Cl)c2[nH]c(Cl)nc2n1,"InChI=1S/C5HCl3N4/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H,9,10,11,12)",pKa1,3.96,20,"C=5x10-5M, I=0.01",O5,Approximate,B24,,,"purine, 2,6,8-trichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7329,c1cnc2[nH]ncc2n1,"InChI=1S/C5H4N4/c1-2-7-5-4(6-1)3-8-9-5/h1-3H,(H,7,8,9)",pKaH1,-0.64,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B51,,,"Pyrazolo[3,4-b]pyrazine",['manual_inconsistent'],1,,perrin_supp,,AH,,HCl -perrin_supp7330,Cc1nc2cn[nH]c2nc1C,"InChI=1S/C7H8N4/c1-4-5(2)10-7-6(9-4)3-8-11-7/h3H,1-2H3,(H,8,10,11)",pKaH1,0.73,20,"Ho scale, aq. HCl solutions",O6,Approximate,B51,,,"pyrazolo[3,4-b]pyrazine, 5,6-dimethyl-",['manual_inconsistent'],1,,perrin_supp,,AH,,HCl -perrin_supp7331,Cn1ncc2nccnc21,"InChI=1S/C6H6N4/c1-10-6-5(4-9-10)7-2-3-8-6/h2-4H,1H3",pKaH1,-0.45,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B51,,,"pyrazolo[3,4-b]pyrazine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7332,Cc1nc2cnn(C)c2nc1C,"InChI=1S/C8H10N4/c1-5-6(2)11-8-7(10-5)4-9-12(8)3/h4H,1-3H3",pKaH1,0.94,20,"Ho scale, aq. HCl solutions",O6,Approximate,B51,,,"pyrazolo[3,4-b]pyrazine, 1,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7333,Nc1nc(N)c2ncsc2n1,"InChI=1S/C5H5N5S/c6-3-2-4(11-1-8-2)10-5(7)9-3/h1H,(H4,6,7,9,10)",pKaH1,3.89,20,,O5,Approximate,R25,,,"thiazolo[5,4-d]pyrimidine, 5,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7334,CNc1nc(C)nc2scnc12,"InChI=1S/C7H8N4S/c1-4-10-6(8-2)5-7(11-4)12-3-9-5/h3H,1-2H3,(H,8,10,11)",pKaH1,3.66,20,I=0.01,O5,Approximate,B83,,,"thiazolo[5,4-d]pyrimidine, 5-methyl-7-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7335,c1ncc2nn[nH]c2n1,"InChI=1S/C4H3N5/c1-3-4(6-2-5-1)8-9-7-3/h1-2H,(H,5,6,7,8,9)",pKaH1,2.05,20,Equilibrium cation covalently hydrated,O6,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7335,c1ncc2nn[nH]c2n1,"InChI=1S/C4H3N5/c1-3-4(6-2-5-1)8-9-7-3/h1-2H,(H,5,6,7,8,9)",pKa1,4.89,20,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7336,Nc1ncc2nn[nH]c2n1,"InChI=1S/C4H4N6/c5-4-6-1-2-3(7-4)9-10-8-2/h1H,(H3,5,6,7,8,9,10)",pKaH1,2.45,20,"Equilibrium value, cation covalently hydrated",O5,Uncertain,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7336,Nc1ncc2nn[nH]c2n1,"InChI=1S/C4H4N6/c5-4-6-1-2-3(7-4)9-10-8-2/h1H,(H3,5,6,7,8,9,10)",pKa1,6.51,20,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7336,Nc1ncc2nn[nH]c2n1,"InChI=1S/C4H4N6/c5-4-6-1-2-3(7-4)9-10-8-2/h1H,(H3,5,6,7,8,9,10)",pKaH1,1.32,20,true pK by rapid-reaction technique,O6,Uncertain,B110,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7337,Nc1ncnc2[nH]nnc12,"InChI=1S/C4H4N6/c5-3-2-4(7-1-6-3)9-10-8-2/h1H,(H3,5,6,7,8,9,10)",pKaH1,2.65,20,C=10-4M,O5,Approximate,A23,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7337,Nc1ncnc2[nH]nnc12,"InChI=1S/C4H4N6/c5-3-2-4(7-1-6-3)9-10-8-2/h1H,(H3,5,6,7,8,9,10)",pKa1,6.29,20,C=0.003M,E3bg,Approximate,A23,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-amino-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7338,Nc1nc(O)c2nn[nH]c2n1,"InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)",pKaH1,1.04,20,"Ho scale, aq. HCl solutions",O6,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-6-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp7338,Nc1nc(O)c2nn[nH]c2n1,"InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)",pKa1,6.59,20,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-6-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7339,Cc1nc(N)nc2[nH]nnc12,"InChI=1S/C5H6N6/c1-2-3-4(10-11-9-3)8-5(6)7-2/h1H3,(H3,6,7,8,9,10,11)",pKaH1,1.97,20,"Ho scale, aq. HCl solutions",O6,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-6-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp7339,Cc1nc(N)nc2[nH]nnc12,"InChI=1S/C5H6N6/c1-2-3-4(10-11-9-3)8-5(6)7-2/h1H3,(H3,6,7,8,9,10,11)",pKa1,6.63,20,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-6-methyl-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7340,Cn1nnc2c(N)ncnc21,"InChI=1S/C5H6N6/c1-11-5-3(9-10-11)4(6)7-2-8-5/h2H,1H3,(H2,6,7,8)",pKaH1,2.75,20,C=8x10-5M. in HCl and I=0.01 chloroacetate buffers,"O5, O6",Approximate,A8,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-amino-1'-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7341,Cn1nc2ncnc(N)c2n1,"InChI=1S/C5H6N6/c1-11-9-3-4(6)7-2-8-5(3)10-11/h2H,1H3,(H2,6,7,8,10)",pKaH1,3.49,20,I=0.01,O5,Approximate,A7,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-amino-2'-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7342,Cn1nnc2ncnc(N)c21,"InChI=1S/C5H6N6/c1-11-3-4(6)7-2-8-5(3)9-10-11/h2H,1H3,(H2,6,7,8)",pKaH1,2.4,20,I=0.01,O5,Approximate,A23,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-amino-3'-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7343,Nc1ncnc2c1nnn2Cc1ccccc1,"InChI=1S/C11H10N6/c12-10-9-11(14-7-13-10)17(16-15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14)",pKaH1,-0.05,20,Ho scale,O6,Uncertain,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-amino-1'-benzyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7344,C1=Nc2nn(Cc3ccccc3)nc2CN1,"InChI=1S/C11H11N5/c1-2-4-9(5-3-1)7-16-14-10-6-12-8-13-11(10)15-16/h1-5,8H,6-7H2,(H,12,13,15)",pKaH1,5.62,20,"C=4x10-5M, I=0.01",O5,Approximate,T13,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2'-benzyl-1,6-dihydro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7345,Nc1nc(N)c2nn[nH]c2n1,"InChI=1S/C4H5N7/c5-2-1-3(10-11-9-1)8-4(6)7-2/h(H5,5,6,7,8,9,10,11)",pKaH1,3.68,,,O5,Approximate,R25,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2,6-diamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7345,Nc1nc(N)c2nn[nH]c2n1,"InChI=1S/C4H5N7/c5-2-1-3(10-11-9-1)8-4(6)7-2/h(H5,5,6,7,8,9,10,11)",pKa1,7.58,,,O5,Approximate,R25,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2,6-diamino-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7346,C1=Nc2[nH]nnc2CN1,"InChI=1S/C4H5N5/c1-3-4(6-2-5-1)8-9-7-3/h2H,1H2,(H2,5,6,7,8,9)",pKaH1,5.6,,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1,6-dihydro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7346,C1=Nc2[nH]nnc2CN1,"InChI=1S/C4H5N5/c1-3-4(6-2-5-1)8-9-7-3/h2H,1H2,(H2,5,6,7,8,9)",pKa1,8.97,,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1,6-dihydro-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7349,CC1=Nc2[nH]nnc2CN1,"InChI=1S/C5H7N5/c1-3-6-2-4-5(7-3)9-10-8-4/h2H2,1H3,(H2,6,7,8,9,10)",pKaH1,6.16,20,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1,6-dihydro-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7349,CC1=Nc2[nH]nnc2CN1,"InChI=1S/C5H7N5/c1-3-6-2-4-5(7-3)9-10-8-4/h2H2,1H3,(H2,6,7,8,9,10)",pKa1,9.47,20,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1,6-dihydro-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7350,Cc1ncnc2c1nnn2C,"InChI=1S/C6H7N5/c1-4-5-6(8-3-7-4)11(2)10-9-5/h3H,1-2H3",pKaH1,0.71,20,"Ho scale, aq. HCl solutions",O6,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1',6-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp7352,Cn1nnc2c(NN)ncnc21,"InChI=1S/C5H7N7/c1-12-5-3(10-11-12)4(9-6)7-2-8-5/h2H,6H2,1H3,(H,7,8,9)",pKaH1,3.34,20,"C=4x10-5M. I=0.01, chloroacetate and succinate buffers",O5,Approximate,A8,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-hydrazino-1'-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7353,Cn1nc2ncnc(NN)c2n1,"InChI=1S/C5H7N7/c1-12-10-3-4(9-6)7-2-8-5(3)11-12/h2H,6H2,1H3,(H,7,8,9,11)",pKaH1,4.1,20,"C=10-5M, I=0.01",O5,Approximate,A7,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-hydrazino-2'-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7354,Oc1ncc2nn[nH]c2n1,"InChI=1S/C4H3N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)",pKaH1,-1.61,20,Ho scale,O6,Uncertain,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7354,Oc1ncc2nn[nH]c2n1,"InChI=1S/C4H3N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)",pKa1,6.56,20,I=0.01,O5,Uncertain,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7354,Oc1ncc2nn[nH]c2n1,"InChI=1S/C4H3N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)",pKa2,10.21,20,I=0.01,O5,Uncertain,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7355,Oc1ncnc2[nH]nnc12,"InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)",pKaH1,-1.6,20,C=0.003M,O6,Uncertain,A23,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7355,Oc1ncnc2[nH]nnc12,"InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)",pKa1,5.19,20,C=0.003M,E3bg,Approximate,A23,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7355,Oc1ncnc2[nH]nnc12,"InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)",pKa2,10.83,20,C=0.003M,E3bg,Approximate,A23,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7356,Cc1nc(O)nc2[nH]nnc12,"InChI=1S/C5H5N5O/c1-2-3-4(9-10-8-3)7-5(11)6-2/h1H3,(H2,6,7,8,9,10,11)",pKaH1,0.51,20,"C=10-4M, H scale, aq. HCl solutions",O6,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-hydroxy-6-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp7356,Cc1nc(O)nc2[nH]nnc12,"InChI=1S/C5H5N5O/c1-2-3-4(9-10-8-3)7-5(11)6-2/h1H3,(H2,6,7,8,9,10,11)",pKa1,5.41,20,C=10-4M I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-hydroxy-6-methyl-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7356,Cc1nc(O)nc2[nH]nnc12,"InChI=1S/C5H5N5O/c1-2-3-4(9-10-8-3)7-5(11)6-2/h1H3,(H2,6,7,8,9,10,11)",pKa2,10.79,20,"C=10-4M, I=0.01",O5,Uncertain,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-hydroxy-6-methyl-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7357,Cn1nc2ncnc(O)c2n1,"InChI=1S/C5H5N5O/c1-10-8-3-4(9-10)6-2-7-5(3)11/h2H,1H3,(H,6,7,9,11)",pKaH1,-0.6,20,C=0.003M,O6,Uncertain,A7,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-hydroxy-2'-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7357,Cn1nc2ncnc(O)c2n1,"InChI=1S/C5H5N5O/c1-10-8-3-4(9-10)6-2-7-5(3)11/h2H,1H3,(H,6,7,9,11)",pKa1,8.83,20,C=0.003M,E3bg,Approximate,A7,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-hydroxy-2'-methyl-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7358,Sc1ncnc2[nH]nnc12,"InChI=1S/C4H3N5S/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)",pKaH1,-1.66,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A23,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-mercapto-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp7358,Sc1ncnc2[nH]nnc12,"InChI=1S/C4H3N5S/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)",pKa1,7.16,20,I=0.01,O5,Approximate,A23,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-mercapto-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7359,Cn1nnc2cncnc21,"InChI=1S/C5H5N5/c1-10-5-4(8-9-10)2-6-3-7-5/h2-3H,1H3",pKaH1,0.32,20,"Ho scale, aq. HCl solutions",O6,Uncertain,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1'-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp7360,Cc1ncc2nn[nH]c2n1,"InChI=1S/C5H5N5/c1-3-6-2-4-5(7-3)9-10-8-4/h2H,1H3,(H,6,7,8,9,10)",pKaH1(eq),2.95,20,"I=0.01, equilibrium pK values, cation covalently hydrated",O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7360,Cc1ncc2nn[nH]c2n1,"InChI=1S/C5H5N5/c1-3-6-2-4-5(7-3)9-10-8-4/h2H,1H3,(H,6,7,8,9,10)",pKa1,5.33,20,"I=0.01, equilibrium pK values, cation covalently hydrated",O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-methyl-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7360,Cc1ncc2nn[nH]c2n1,"InChI=1S/C5H5N5/c1-3-6-2-4-5(7-3)9-10-8-4/h2H,1H3,(H,6,7,8,9,10)",pKaH1,1.08,20,"true pK value, by rapid-reaction technique",O6,Uncertain,B110,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7361,Cn1nc2cncnc2n1,"InChI=1S/C5H5N5/c1-10-8-4-2-6-3-7-5(4)9-10/h2-3H,1H3",pKaH1,3.13,20,"C=10-4M, I=0.01",O5,Approximate,A7,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2'-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7362,Cn1nnc2ncncc21,"InChI=1S/C5H5N5/c1-10-4-2-6-3-7-5(4)8-9-10/h2-3H,1H3",pKaH1,1.92,20,"equilibrium pK, cation covalently hydrated",O6,Approximate,A23,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 3'-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7362,Cn1nnc2ncncc21,"InChI=1S/C5H5N5/c1-10-4-2-6-3-7-5(4)8-9-10/h2-3H,1H3",pKaH1,4,20,"I=0.01 pK of hydrated species, rapid-reaction measurements",O5,Approximate,A23,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 3'-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7363,Cc1ncnc2[nH]nnc12,"InChI=1S/C5H5N5/c1-3-4-5(7-2-6-3)9-10-8-4/h2H,1H3,(H,6,7,8,9,10)",pKaH1,0.74,20,"Ho scale, aq. HCl solutions",O6,Uncertain,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp7363,Cc1ncnc2[nH]nnc12,"InChI=1S/C5H5N5/c1-3-4-5(7-2-6-3)9-10-8-4/h2H,1H3,(H,6,7,8,9,10)",pKa1,5.12,20,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-methyl-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7364,CNc1ncnc2nn(C)nc12,"InChI=1S/C6H8N6/c1-7-5-4-6(9-3-8-5)11-12(2)10-4/h3H,1-2H3,(H,7,8,9,11)",pKaH1,3.72,20,"C=10-4M, spectrophotometric titration",O5,Approximate,A11,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2'-methyl-6-methylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7365,CNc1ncnc2nnn(C)c12,"InChI=1S/C6H8N6/c1-7-5-4-6(9-3-8-5)10-11-12(4)2/h3H,1-2H3,(H,7,8,9)",pKaH1,2.74,20,"C=6x10-5M, spectrophotometric titration",O5,Approximate,A11,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 3'-methyl-6-methylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7367,CSc1ncnc2c1nnn2C,"InChI=1S/C6H7N5S/c1-11-5-4(9-10-11)6(12-2)8-3-7-5/h3H,1-2H3",pKaH1,-0.78,20,"C=4.10-5M Ho scale, aq. HCl solutions",O6,Uncertain,A9,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1'-methyl-6-methylthio-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp7368,CSc1nc(C)c2nn[nH]c2n1,"InChI=1S/C6H7N5S/c1-3-4-5(10-11-9-4)8-6(7-3)12-2/h1-2H3,(H,7,8,9,10,11)",pKaH1,0.05,20,"Ho scale, aq. HCl solutions",O6,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-methyl-2-methylthio-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp7368,CSc1nc(C)c2nn[nH]c2n1,"InChI=1S/C6H7N5S/c1-3-4-5(10-11-9-4)8-6(7-3)12-2/h1-2H3,(H,7,8,9,10,11)",pKa1,5.45,20,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-methyl-2-methylthio-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7369,CSc1ncc2nn[nH]c2n1,"InChI=1S/C5H5N5S/c1-11-5-6-2-3-4(7-5)9-10-8-3/h2H,1H3,(H,6,7,8,9,10)",pKaH1,-0.19,20,"Ho scale, aq. HCl solutions",O6,Uncertain,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-methylthio-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp7369,CSc1ncc2nn[nH]c2n1,"InChI=1S/C5H5N5S/c1-11-5-6-2-3-4(7-5)9-10-8-3/h2H,1H3,(H,6,7,8,9,10)",pKa1,5.23,20,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-methylthio-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7370,O=C1NCC2N=NNC2N1,"InChI=1S/C4H7N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h2-3H,1H2,(H,7,8)(H2,5,6,10)",pKaH1,-1.36,20,C=5x10M. in aq. HCl solutions Ho scale,O6,Uncertain,P15,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1,2,3,6-tetrahydro-2-oxo-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl -perrin_supp7370,O=C1NCC2N=NNC2N1,"InChI=1S/C4H7N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h2-3H,1H2,(H,7,8)(H2,5,6,10)",pKa1,8.03,20,"C=4x10-5M, I=0.01",O5,Uncertain,P15,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1,2,3,6-tetrahydro-2-oxo-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7370,O=C1NCC2N=NNC2N1,"InChI=1S/C4H7N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h2-3H,1H2,(H,7,8)(H2,5,6,10)",pKa2,14.48,20,"C=3x10-5M, in aq. KOH solutions",O7,Uncertain,P15,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1,2,3,6-tetrahydro-2-oxo-",['manual_no_smiles'],1,,perrin_supp,,A,,KOH -perrin_supp7371,Nc1c2ccccc2nc2cc(Cl)ccc12,"InChI=1S/C13H9ClN2/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h1-7H,(H2,15,16)",pKaH1,9.29,20,I=0.01,O5,Approximate,A4,,,"acridine, 9-amino-3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7372,COc1ccc2nc3cc(Cl)ccc3c(N)c2c1,"InChI=1S/C14H11ClN2O/c1-18-9-3-5-12-11(7-9)14(16)10-4-2-8(15)6-13(10)17-12/h2-7H,1H3,(H2,16,17)",pKaH1,8.94,20,I=0.01,O5,Approximate,A4,,,"acridine, 9-amino-3-chloro-7-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7373,COc1ccc2nc3ccccc3c(N)c2c1,"InChI=1S/C14H12N2O/c1-17-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h2-8H,1H3,(H2,15,16)",pKaH1,9.61,20,I=0.01,O5,Approximate,A4,,,"acridine, 9-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7374,Cc1cccc2cc3cccc(N)c3nc12,"InChI=1S/C14H12N2/c1-9-4-2-5-10-8-11-6-3-7-12(15)14(11)16-13(9)10/h2-8H,15H2,1H3",pKaH1,3.9,20,I=0.01,O5,Approximate,A4,,,"acridine, 4-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7375,Cc1cccc2c(N)c3ccccc3nc12,"InChI=1S/C14H12N2/c1-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(9)11/h2-8H,1H3,(H2,15,16)",pKaH1,10.24,20,I=0.01,O5,Approximate,A4,,,"acridine, 9-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7376,Nc1c2c(nc3ccccc13)CCCC2,"InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)",pKaH1,9.95,20,I=0.01,O5,Approximate,A4,,,"acridine, 9-amino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7377,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)",pKb1,4.1,,,E,,E25,,,"acridine, 3-chloro-7-methoxy-9-(1-methyl-4-diethylaminobutylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp7377,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)",pKb2,7.5,,,E,,E25,,,"acridine, 3-chloro-7-methoxy-9-(1-methyl-4-diethylaminobutylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp7378,Nc1ccc2nc3cc(N)ccc3cc2c1,"InChI=1S/C13H11N3/c14-10-3-4-12-9(6-10)5-8-1-2-11(15)7-13(8)16-12/h1-7H,14-15H2",pKaH1,8.06,20,I=0.01,O5,Approximate,A4,,,"acridine, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7379,Nc1ccc2cc3ccc(N)cc3nc2c1,"InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2",pKaH1,9.6,20,I=0.01,O5,Approximate,A4,,,"acridine, 3,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7380,Nc1cccc2cc3cccc(N)c3nc12,"InChI=1S/C13H11N3/c14-10-5-1-3-8-7-9-4-2-6-11(15)13(9)16-12(8)10/h1-7H,14-15H2",pKaH1,4.07,20,I=0.01,O5,Approximate,A4,,,"acridine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7380,Nc1cccc2cc3cccc(N)c3nc12,"InChI=1S/C13H11N3/c14-10-5-1-3-8-7-9-4-2-6-11(15)13(9)16-12(8)10/h1-7H,14-15H2",pKaH2,2.55,20,I=0.01,O5,Approximate,A4,,,"acridine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7381,Cc1cccc2cc3cccc(C)c3nc12,"InChI=1S/C15H13N/c1-10-5-3-7-12-9-13-8-4-6-11(2)15(13)16-14(10)12/h3-9H,1-2H3",pKaH1,4.51,20,I=0.01,O5,Approximate,A4,,,"acridine, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7382,CN(C)c1c2ccccc2nc2ccccc12,"InChI=1S/C15H14N2/c1-17(2)15-11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15/h3-10H,1-2H3",pKaH1,9.03,25,Extrapolation from results in ethanol-water mixtures,E3bg,Approximate,C34,,,"acridine, 9-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, ethanol-water -perrin_supp7382,CN(C)c1c2ccccc2nc2ccccc12,"InChI=1S/C15H14N2/c1-17(2)15-11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15/h3-10H,1-2H3",pKaH1,9,25,Extrapolation from results in ethanol-water mixtures,O5,Approximate,C34,,,"acridine, 9-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, ethanol-water -perrin_supp7382,CN(C)c1c2ccccc2nc2ccccc12,"InChI=1S/C15H14N2/c1-17(2)15-11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15/h3-10H,1-2H3",pKaH1,9.08,20,I=0.01,O5,Approximate,A16,,,"acridine, 9-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7383,NNc1c2ccccc2nc2ccccc12,"InChI=1S/C13H11N3/c14-16-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,14H2,(H,15,16)",pKaH1,7.1,20,I=0.01,O5,Approximate,A4,,,"acridine, 9-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7384,COc1ccc2nc3ccccc3cc2c1,"InChI=1S/C14H11NO/c1-16-12-6-7-14-11(9-12)8-10-4-2-3-5-13(10)15-14/h2-9H,1H3",pKaH1,5.47,20,I=0.01,O5,Approximate,A16,,,"acridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7385,COc1cccc2cc3ccccc3nc12,"InChI=1S/C14H11NO/c1-16-13-8-4-6-11-9-10-5-2-3-7-12(10)15-14(11)13/h2-9H,1H3",pKaH1,5.26,20,I=0.01,O5,Approximate,A4,,,"acridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7386,Cc1ccc2nc3ccccc3cc2c1,"InChI=1S/C14H11N/c1-10-6-7-14-12(8-10)9-11-4-2-3-5-13(11)15-14/h2-9H,1H3",pKaH1,5.74,20,I=0.01,O5,Approximate,A4,,,"acridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7387,Cc1cccc2cc3ccccc3nc12,"InChI=1S/C14H11N/c1-10-5-4-7-12-9-11-6-2-3-8-13(11)15-14(10)12/h2-9H,1H3",pKaH1,5.6,20,I=0.01,O5,Approximate,A4,,,"acridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7388,CNc1c2ccccc2nc2ccccc12,"InChI=1S/C14H12N2/c1-15-14-10-6-2-4-8-12(10)16-13-9-5-3-7-11(13)14/h2-9H,1H3,(H,15,16)",pKaH1,10.43,20,"C=2x10-5M, I=0.01",O5,Approximate,K4,,,"acridine, 9-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7389,O=NCNc1c2ccccc2nc2ccccc12,"InChI=1S/C14H11N3O/c18-16-9-15-14-10-5-1-3-7-12(10)17-13-8-4-2-6-11(13)14/h1-8H,9H2,(H,15,17)",pKaH1,3.41,20,"C=7x10-6M, I=0.01",O5,Approximate,K3,,,"acridine, 9-nitrosomethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7390,c1ccc2nc3c(cc2c1)CCCC3,"InChI=1S/C13H13N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1,3,5,7,9H,2,4,6,8H2",pKaH1,6.38,20,I=0.01,O5,Approximate,A4,,,"acridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7391,Nc1cccc(-c2cc(=O)c3c(ccc4ccccc43)o2)c1,"InChI=1S/C19H13NO2/c20-14-6-3-5-13(10-14)18-11-16(21)19-15-7-2-1-4-12(15)8-9-17(19)22-18/h1-11H,20H2",pKaH1,3.23,25,Extrapolation from results in aq. EtOH,O5,Uncertain,T25a,,,"5,6-Benzoflavone, 3'-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7391,Nc1cccc(-c2cc(=O)c3c(ccc4ccccc43)o2)c1,"InChI=1S/C19H13NO2/c20-14-6-3-5-13(10-14)18-11-16(21)19-15-7-2-1-4-12(15)8-9-17(19)22-18/h1-11H,20H2",pKaH2,-1.21,25,pk2 in 20% EtOH,O6,Uncertain,T25a,,,"5,6-Benzoflavone, 3'-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,25 (assumed), -perrin_supp7392,Nc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1,"InChI=1S/C19H13NO2/c20-14-8-5-13(6-9-14)18-11-16(21)19-15-4-2-1-3-12(15)7-10-17(19)22-18/h1-11H,20H2",pKaH1,2.97,25,Extrapolation from results in aq. EtOH,O5,Uncertain,T25a,,,"5,6-Benzoflavone, 4'-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7392,Nc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1,"InChI=1S/C19H13NO2/c20-14-8-5-13(6-9-14)18-11-16(21)19-15-4-2-1-3-12(15)7-10-17(19)22-18/h1-11H,20H2",pKaH2,-1.35,25,in 20% EtOh,O6,Uncertain,T25a,,,"5,6-Benzoflavone, 4'-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,25 (assumed), -perrin_supp7393,c1cc2ccc3ccc(c1)n23,InChI=1S/C10H7N/c1-2-8-4-6-10-7-5-9(3-1)11(8)10/h1-7H,pKaH1,-2.82,25,In aqueous perchloric acid solutions,O6,Uncertain,T15,,,Cycl[3.2.2]azine,['manual_no_smiles'],1,,perrin_supp,,AH,,perchloric acid -perrin_supp7394,c1ccc2nc3c(cc2c1)CC3,"InChI=1S/C11H9N/c1-2-4-10-8(3-1)7-9-5-6-11(9)12-10/h1-4,7H,5-6H2",pKaH1,4.55,25,Extrapolation from titration in glacial acetic acid,,Uncertain,M5a,,,"cyclobuta[b]quinoline, 1,2-dihydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7395,c1ccc2nc3c(cc2c1)CCC3,"InChI=1S/C12H11N/c1-2-6-11-9(4-1)8-10-5-3-7-12(10)13-11/h1-2,4,6,8H,3,5,7H2",pKaH1,5.45,25,Extrapolation from titration in glacial acetic acid,,Uncertain,M5a,,,"cyclopenta[b]quinoline, 1,2-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7396,CNCCCN1c2ccccc2CCc2ccccc21,"InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3",pKaH1,10.2,24,,Solubility,Uncertain,G29,,,"5H-Dibenz[b,f]azepine, 10,11-dihydro-5-(methylamino)propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+1, -perrin_supp7397,CN(C)CCCN1c2ccccc2CCc2ccccc21,"InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3",pKaH1,9.5,24,,Solubility,Uncertain,G29,,,"5H-Dibenz[b,f]azepine, 5-(dimethylamino)propyl-10,11-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+1, -perrin_supp7398,c1ccc2c(c1)cnc1ccccc12,InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H,pKaH1,4.47,22,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,Phenanthridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7399,Nc1nc2ccccc2c2ccccc12,"InChI=1S/C13H10N2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1-8H,(H2,14,15)",pKaH1,7.23,25,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7400,Cc1cccc2nc(N)c3cccc(C)c3c12,"InChI=1S/C15H14N2/c1-9-5-3-7-11-13(9)14-10(2)6-4-8-12(14)17-15(11)16/h3-8H,1-2H3,(H2,16,17)",pKaH1,7.91,25,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 6-amino-1,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7401,Cc1cccc2nc(N)c3ccccc3c12,"InChI=1S/C14H12N2/c1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14(15)16-12/h2-8H,1H3,(H2,15,16)",pKaH1,7.49,25,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 6-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7402,Cc1cccc2c(N)nc3ccccc3c12,"InChI=1S/C14H12N2/c1-9-5-4-7-11-13(9)10-6-2-3-8-12(10)16-14(11)15/h2-8H,1H3,(H2,15,16)",pKaH1,7.51,25,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 6-amino-10-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7403,Cc1cccc2cnc3cccc(C)c3c12,"InChI=1S/C15H13N/c1-10-5-3-7-12-9-16-13-8-4-6-11(2)15(13)14(10)12/h3-9H,1-2H3",pKaH1,4.96,22,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 1,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7404,Cc1cccc2ncc3ccccc3c12,"InChI=1S/C14H11N/c1-10-5-4-8-13-14(10)12-7-3-2-6-11(12)9-15-13/h2-9H,1H3",pKaH1,4.7,22,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7405,Cc1ccc2c(c1)ncc1ccccc12,"InChI=1S/C14H11N/c1-10-6-7-13-12-5-3-2-4-11(12)9-15-14(13)8-10/h2-9H,1H3",pKaH1,4.76,24,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7406,Cc1ccc2c(cnc3ccccc32)c1,"InChI=1S/C14H11N/c1-10-6-7-12-11(8-10)9-15-14-5-3-2-4-13(12)14/h2-9H,1H3",pKaH1,4.93,24,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7407,Cc1cccc2cnc3ccccc3c12,"InChI=1S/C14H11N/c1-10-5-4-6-11-9-15-13-8-3-2-7-12(13)14(10)11/h2-9H,1H3",pKaH1,4.6,22,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 10-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7409,c1ccc2c(c1)CN1CCN2C1,"InChI=1S/C10H12N2/c1-2-4-10-9(3-1)7-11-5-6-12(10)8-11/h1-4H,5-8H2",pKaH1,7.3,15,,,,S33,,,"5H-1,4-Methanobenzo[e][1,4]diazepine, 2,3-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,15-20, -perrin_supp7409,c1ccc2c(c1)CN1CCN2C1,"InChI=1S/C10H12N2/c1-2-4-10-9(3-1)7-11-5-6-12(10)8-11/h1-4H,5-8H2",pKaH2,<1.5,15,,,,S33,,,"5H-1,4-Methanobenzo[e][1,4]diazepine, 2,3-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,15-20, -perrin_supp7410,c1ccc2c(c1)CN1CCCN2C1,"InChI=1S/C11H14N2/c1-2-5-11-10(4-1)8-12-6-3-7-13(11)9-12/h1-2,4-5H,3,6-9H2",pKaH1,7.3,15,,,,S33,,,"2H,6H-1,5-Methanobenzo[b][1,5]diazocine, 3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,15-20, -perrin_supp7410,c1ccc2c(c1)CN1CCCN2C1,"InChI=1S/C11H14N2/c1-2-5-11-10(4-1)8-12-6-3-7-13(11)9-12/h1-2,4-5H,3,6-9H2",pKaH2,<1.5,15,,,,S33,,,"2H,6H-1,5-Methanobenzo[b][1,5]diazocine, 3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,15-20, -perrin_supp7411,CC1N2CCCN1c1ccccc1C2,"InChI=1S/C12H16N2/c1-10-13-7-4-8-14(10)12-6-3-2-5-11(12)9-13/h2-3,5-6,10H,4,7-9H2,1H3",pKaH1,7.5,15,,,,S33,,,"2H,6H-1,5-Methanobenzo[b][1,5]diazocine, 3,4-dihydro-11-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,15-20, -perrin_supp7411,CC1N2CCCN1c1ccccc1C2,"InChI=1S/C12H16N2/c1-10-13-7-4-8-14(10)12-6-3-2-5-11(12)9-13/h2-3,5-6,10H,4,7-9H2,1H3",pKaH2,<1.5,15,,,,S33,,,"2H,6H-1,5-Methanobenzo[b][1,5]diazocine, 3,4-dihydro-11-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,15-20, -perrin_supp7412,CN1CCN2CC1Cc1ccccc12,"InChI=1S/C12H16N2/c1-13-6-7-14-9-11(13)8-10-4-2-3-5-12(10)14/h2-5,11H,6-9H2,1H3",pKaH1,8.1,15,,,,S33,,,"2H-1,5-Methanobenzo[e][1,4]diazocine, 3,4,5,6-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,15-20, -perrin_supp7412,CN1CCN2CC1Cc1ccccc12,"InChI=1S/C12H16N2/c1-13-6-7-14-9-11(13)8-10-4-2-3-5-12(10)14/h2-5,11H,6-9H2,1H3",pKaH2,2,15,,,,S33,,,"2H-1,5-Methanobenzo[e][1,4]diazocine, 3,4,5,6-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,15-20, -perrin_supp7413,C1=Nc2cccc3cccc(c23)N1,"InChI=1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7H,(H,12,13)",pKaH1,5.91,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,Perimidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,25+1,aq. ethanol -perrin_supp7414,CCN1C=Nc2cccc3cccc1c23,"InChI=1S/C13H12N2/c1-2-15-9-14-11-7-3-5-10-6-4-8-12(15)13(10)11/h3-9H,2H2,1H3",pKaH1,5.93,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"perimidine, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+1,aq. ethanol -perrin_supp7415,CC(C)N1C=Nc2cccc3cccc1c23,"InChI=1S/C14H14N2/c1-10(2)16-9-15-12-7-3-5-11-6-4-8-13(16)14(11)12/h3-10H,1-2H3",pKaH1,5.99,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"perimidine, 1-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+1,aq. ethanol -perrin_supp7416,COCN1C=Nc2cccc3cccc1c23,"InChI=1S/C13H12N2O/c1-16-9-15-8-14-11-6-2-4-10-5-3-7-12(15)13(10)11/h2-8H,9H2,1H3",pKaH1,4.96,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"perimidine, 1-methoxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+1,aq. ethanol -perrin_supp7417,CN1C=Nc2cccc3cccc1c23,"InChI=1S/C12H10N2/c1-14-8-13-10-6-2-4-9-5-3-7-11(14)12(9)10/h2-8H,1H3",pKaH1,5.86,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"perimidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,25+1,aq. ethanol -perrin_supp7418,CCCN1C=Nc2cccc3cccc1c23,"InChI=1S/C14H14N2/c1-2-9-16-10-15-12-7-3-5-11-6-4-8-13(16)14(11)12/h3-8,10H,2,9H2,1H3",pKaH1,5.87,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"perimidine, 1-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+1,aq. ethanol -perrin_supp7419,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.96,25,"C=2x10-5M, in acetate buffers, extrapolated using limiting Debye-Huckel law. Extended equation increases pK values by about 0.1",O5,Uncertain,L2,, Other measurement: R12,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7419,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.89,33,"C=2x10-5M, in acetate buffers, extrapolated using limiting Debye-Huckel law. Extended equation increases pK values by about 0.1",O5,Uncertain,L2,, Other measurement: R12,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7419,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.77,45,"C=2x10-5M, in acetate buffers, extrapolated using limiting Debye-Huckel law. Extended equation increases pK values by about 0.1",O5,Uncertain,L2,, Other measurement: R12,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7419,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.98,25,"I=0.1(KCl), concentration constant",E3bg,Approximate,I6,, Other measurement: R12,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7420,Brc1cc2cccnc2c2ncccc12,InChI=1S/C12H7BrN2/c13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12/h1-7H,pKaH1,4.2,25,"I=0.1(KCl), concentration constant",O5,Approximate,B12,,,"1,10-Phenanthroline, 5-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7421,Clc1cc2cccnc2c2ncccc12,InChI=1S/C12H7ClN2/c13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12/h1-7H,pKaH1,4.18,25,"I=0.1(KCl), concentration constant",O5,Approximate,B12,,,"1,10-Phenanthroline, 5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7422,Cc1ccc2ccc3ccc(C)nc3c2n1,"InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3",pKaH1,5.85,25,"I=0.1(KCl), C=0.002M, concentration constant",E3bg,Approximate,I7,,,"1,10-Phenanthroline, 2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7423,Cc1ccc2ccc3cccnc3c2n1,"InChI=1S/C13H10N2/c1-9-4-5-11-7-6-10-3-2-8-14-12(10)13(11)15-9/h2-8H,1H3",pKaH1,5.45,25,"I=0.1 (KCl), concentration constant",E3bg,Approximate,I7,,,"1,10-Phenanthroline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7423,Cc1ccc2ccc3cccnc3c2n1,"InChI=1S/C13H10N2/c1-9-4-5-11-7-6-10-3-2-8-14-12(10)13(11)15-9/h2-8H,1H3",pKaH1,5.39,25,"I=0.1 (KCl), C=4x10M, concentration constant",O5,Approximate,I7,,,"1,10-Phenanthroline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7424,Cc1cc2cccnc2c2ncccc12,"InChI=1S/C13H10N2/c1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13/h2-8H,1H3",pKaH1,5.28,25,"I=0.1 (KCl), concentration constant",O5,Approximate,M2,,,"1,10-Phenanthroline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7425,O=[N+]([O-])c1cc2cccnc2c2ncccc12,InChI=1S/C12H7N3O2/c16-15(17)10-7-8-3-1-5-13-11(8)12-9(10)4-2-6-14-12/h1-7H,pKaH1,3.33,25,"I=0.1(KCl), concentration constant",O5,Approximate,B12,,,"1,10-Phenanthroline, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7426,c1ccc2nc3ccccc3nc2c1,InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H,pKaH2,-4.9,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,I9,,,Phenazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20+1,H2SO4 -perrin_supp7427,[O-][n+]1c2ccccc2[n+]([O-])c2ccccc21,InChI=1S/C12H8N2O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H,pKaH2,-5.12,not_stated,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J10,,,"phenazine, 5,10-dioxide-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp7428,NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,"InChI=1S/C21H24ClN3OS/c22-16-6-7-20-18(14-16)25(17-4-1-2-5-19(17)27-20)11-3-10-24-12-8-15(9-13-24)21(23)26/h1-2,4-7,14-15H,3,8-13H2,(H2,23,26)",pKb,5.4,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 10-[N-(4-carbamoyl)piperidinyl]propyl-2-chloro-",['manual_no_smiles'],1,,perrin_supp,,B,, -perrin_supp7429,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,"InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3",pKaH1,9.3,24,,Solubility,Uncertain,G29,,,"phenothiazine, 2-chloro-10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+1, -perrin_supp7429,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,"InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3",pKaH1,9.3,,,Solubility,,S11,,,"phenothiazine, 2-chloro-10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7429,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,"InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3",pKb,4.78,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 2-chloro-10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp7430,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,"InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2",pKaH1,7.8,24,,Solubility,Uncertain,G29,,,"phenothiazine, 2-chloro-10-[N-(2-hydroxy)ethyl]piperazinylpropyl-",['manual_no_smiles'],1,,perrin_supp,,AH,24+1, -perrin_supp7431,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,"InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3",pKaH1,8.1,24,,Solubility,Uncertain,G29,,,"phenothiazine, 2-chloro-10-(N-methyl)piperazinylpropyl-",['manual_no_smiles'],1,,perrin_supp,,AH,24+1, -perrin_supp7431,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,"InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3",pKb1,6.46,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 2-chloro-10-(N-methyl)piperazinylpropyl-",['manual_no_smiles'],1,,perrin_supp,,B,, -perrin_supp7431,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,"InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3",pKb2,10.4,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 2-chloro-10-(N-methyl)piperazinylpropyl-",['manual_no_smiles'],1,,perrin_supp,,B,, -perrin_supp7433,CCN(CC)CCN1c2ccccc2Sc2ccccc21,"InChI=1S/C18H22N2S/c1-3-19(4-2)13-14-20-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)20/h5-12H,3-4,13-14H2,1-2H3",pKb,7,,,E,,E25,,,"phenothiazine, 10-(2-diethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp7434,COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2,"InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3",pKb,4.85,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 10-(2-dimethylaminomethyl)propyl-2-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, -perrin_supp7435,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,"InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3",pKaH1,9.1,24,,Solubility,Uncertain,G29,,,"phenothiazine, 10-(2-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+1, -perrin_supp7435,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,"InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3",pKb,4.9,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 10-(2-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,B,, -perrin_supp7436,CN(C)CCCN1c2ccccc2Sc2ccccc21,"InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3",pKaH1,9.4,24,,Solubility,Uncertain,G29,,,"phenothiazine, 10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+1, -perrin_supp7436,CN(C)CCCN1c2ccccc2Sc2ccccc21,"InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3",pKaH1,9.4,,,Solubility,,S11,,,"phenothiazine, 10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7437,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,"InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3",pKaH1,9.2,24,,Solubility,Uncertain,G29,,,"phenothiazine, 10-(3-dimethylaminopropyl)-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+1, -perrin_supp7437,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,"InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3",pKb,4.59,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 10-(3-dimethylaminopropyl)-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp7439,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,"InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3",pKaH1,9.5,24,,Solubility,Uncertain,G29,,,"phenothiazine, 10-[2-(N-methyl)piperidinyl]ethyl-2-methylthio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,24+1, -perrin_supp7439,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,"InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3",pKb,4.84,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 10-[2-(N-methyl)piperidinyl]ethyl-2-methylthio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, -perrin_supp7440,CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,"InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3",pKaH1,9.7,24,,Solubility,Uncertain,G29,,,"phenothiazine, 10-[3-(N-methyl)piperidinyl]methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,24+1, -perrin_supp7441,c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1,"InChI=1S/C18H20N2S/c1-3-9-17-15(7-1)20(14-13-19-11-5-6-12-19)16-8-2-4-10-18(16)21-17/h1-4,7-10H,5-6,11-14H2",pKb,5.09,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 10-(N-pyrrolidinyl)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, -perrin_supp7443,c1ccc2c(c1)Nc1ncncc1S2,"InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)13-10-9(14-8)5-11-6-12-10/h1-6H,(H,11,12,13)",pKaH1,3.76,not_stated,Insufficient details,O5,Uncertain,R24,,,"10H-Pyrimido[5,4-b][1,4]benzothiazine","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7444,Nc1ncc2c(n1)Nc1ccccc1S2,"InChI=1S/C10H8N4S/c11-10-12-5-8-9(14-10)13-6-3-1-2-4-7(6)15-8/h1-5H,(H3,11,12,13,14)",pKaH1,5.71,20,Insufficient details,O5,Approximate,R25,,,"10H-Pyrimido[5,4-b][1,4]benzothiazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7444,Nc1ncc2c(n1)Nc1ccccc1S2,"InChI=1S/C10H8N4S/c11-10-12-5-8-9(14-10)13-6-3-1-2-4-7(6)15-8/h1-5H,(H3,11,12,13,14)",pKaH1,5.61,not_stated,Insufficient details,O5,Uncertain,R24,,,"10H-Pyrimido[5,4-b][1,4]benzothiazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7445,Clc1ccc2c(c1)Nc1ncncc1S2,"InChI=1S/C10H6ClN3S/c11-6-1-2-8-7(3-6)14-10-9(15-8)4-12-5-13-10/h1-5H,(H,12,13,14)",pKaH1,3.43,not_stated,Insufficient details,O5,Uncertain,R24,,,"10H-Pyrimido[5,4-b][1,4]benzothiazine, 8-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7446,Nc1nc(N)c2c(n1)Nc1ccccc1S2,"InChI=1S/C10H9N5S/c11-8-7-9(15-10(12)14-8)13-5-3-1-2-4-6(5)16-7/h1-4H,(H5,11,12,13,14,15)",pKaH1,4.99,20,,O5,Approximate,R25,,,"10H-Pyrimido[5,4-b][1,4]benzothiazine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7447,COc1ncc2c(n1)Nc1ccccc1S2,"InChI=1S/C11H9N3OS/c1-15-11-12-6-9-10(14-11)13-7-4-2-3-5-8(7)16-9/h2-6H,1H3,(H,12,13,14)",pKaH1,3.45,not_stated,Insufficient details,O5,Uncertain,R24,,,"10H-Pyrimido[5,4-b][1,4]benzothiazine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7449,CN1C(=O)C2NC3OC(CO)C(O)C(O)C3N=C2NC1N,"InChI=1S/C11H19N5O5/c1-16-10(20)5-8(15-11(16)12)13-4-7(19)6(18)3(2-17)21-9(4)14-5/h3-7,9,11,14,17-19H,2,12H2,1H3,(H,13,15)",pKaH1,3.2,20,,O,Uncertain,P27,,,"7H-Pyrano[2,3-g]pteridine, 2-amino-octahydro-8,9-dihydroxy-7-hydroxymethyl-3-methyl-4-oxo-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7450,CCOC(=O)c1ncnc2c1NC1OCCOC1N2,"InChI=1S/C11H14N4O4/c1-2-17-11(16)7-6-8(13-5-12-7)15-10-9(14-6)18-3-4-19-10/h5,9-10,14H,2-4H2,1H3,(H,12,13,15)",pKaH1,3.7,20,Insufficient details,O,Uncertain,C20a,,,"1,4-Dioxino[2,3-g]pteridine, 4-ethoxycarbonyl-5,5a,7,8,9a,10-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7451,CCOC(=O)c1ncnc2c1NC1SCCSC1N2,"InChI=1S/C11H14N4O2S2/c1-2-17-11(16)7-6-8(13-5-12-7)15-10-9(14-6)18-3-4-19-10/h5,9-10,14H,2-4H2,1H3,(H,12,13,15)",pKaH1,3.92,20,Insufficient details,O,Uncertain,C20a,,,"1,4-Dithiino[2,3-g]pteridine, 4-ethoxycarbonyl-5,5a,7,8,9a,10-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7452,CCOC(=O)c1ncnc2c1NC1NCCNC1N2,"InChI=1S/C11H16N6O2/c1-2-19-11(18)7-6-8(15-5-14-7)17-10-9(16-6)12-3-4-13-10/h5,9-10,12-13,16H,2-4H2,1H3,(H,14,15,17)",pKaH1,6.52,20,Insufficient details,O,Uncertain,C20a,,,"pyrazino[2,3-g]pteridine, 4-ethoxycarbonyl-5,5a,6,7,8,9,9a,10-octahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7453,c1ccc2c(c1)ccc1ncc3ccccc3c12,InChI=1S/C17H11N/c1-3-7-14-12(5-1)9-10-16-17(14)15-8-4-2-6-13(15)11-18-16/h1-11H,pKaH1,4.48,22,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,Benzo[a]phenanthridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7454,Nc1nc2ccc3ccccc3c2c2ccccc12,"InChI=1S/C17H12N2/c18-17-14-8-4-3-7-13(14)16-12-6-2-1-5-11(12)9-10-15(16)19-17/h1-10H,(H2,18,19)",pKaH1,6.67,25,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"benzo[a]phenanthridine, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7455,c1ccc2c(c1)ccc1cnc3ccccc3c12,InChI=1S/C17H11N/c1-2-6-14-12(5-1)9-10-13-11-18-16-8-4-3-7-15(16)17(13)14/h1-11H,pKaH1,4.44,22,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,Benzo[k]phenanthridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7456,Nc1nc2ccccc2c2c1ccc1ccccc12,"InChI=1S/C17H12N2/c18-17-14-10-9-11-5-1-2-6-12(11)16(14)13-7-3-4-8-15(13)19-17/h1-10H,(H2,18,19)",pKaH1,6.64,25,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"benzo[k]phenanthridine, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7458,C1=Nc2ccc3c4c(ccc(c24)N1)CC3,"InChI=1S/C13H10N2/c1-2-9-4-6-11-13-10(14-7-15-11)5-3-8(1)12(9)13/h3-7H,1-2H2,(H,14,15)",pKaH1,6.12,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,Aceperimidine,"['pubchem_name1', 'manual_only_one']",2,,perrin_supp,,AH,25+1,aq. ethanol -perrin_supp7459,CCN1C=Nc2ccc3c4c(ccc1c24)CC3,"InChI=1S/C15H14N2/c1-2-17-9-16-12-7-5-10-3-4-11-6-8-13(17)15(12)14(10)11/h5-9H,2-4H2,1H3",pKaH1,6.14,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"aceperimidine, 1-ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,25+1,aq. ethanol -perrin_supp7460,CN1C=Nc2ccc3c4c(ccc1c24)CC3,"InChI=1S/C14H12N2/c1-16-8-15-11-6-4-9-2-3-10-5-7-12(16)14(11)13(9)10/h4-8H,2-3H2,1H3",pKaH1,6.16,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"aceperimidine, 1-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,25+1,aq. ethanol -perrin_supp7463,CN1C2CC=C(C(=O)O)C1CC2,"InChI=1S/C9H13NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h4,6,8H,2-3,5H2,1H3,(H,11,12)",pKa1,9.8,,Change of optical rotation with pH,,,A57,,,Anhydroecgonine,"['cirpy_name1', 'pubchem_name1']",2,,perrin_supp,,A,, -perrin_supp7463,CN1C2CC=C(C(=O)O)C1CC2,"InChI=1S/C9H13NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h4,6,8H,2-3,5H2,1H3,(H,11,12)",pKb,10.2,,Change of optical rotation with pH,,,A57,,,Anhydroecgonine,"['cirpy_name1', 'pubchem_name1']",2,,perrin_supp,,B,, -perrin_supp7464,Cn1c(=O)c2c(ncn2C)n(C)c1=O,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",pKaH1,-0.1,40.1,Rate of hydrolysis of methyl acetate,CAT,Uncertain,W23,,,Caffeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7465,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1",pKb1,5.85,,,,,D18,,,Cinchonine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin_supp,,B,, -perrin_supp7465,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1",pKb2,9.96,,,,,D18,,,Cinchonine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin_supp,,B,, -perrin_supp7468,CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,"InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1",pKaH1,6.91,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine",E3bg,Uncertain,M8,,,Dihydroergocornine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7469,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,"InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1",pKaH1,6.89,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine",E3bg,Uncertain,M8,,,Dihydroergocriptine,"['pubchem_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7470,CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O,"InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1",pKaH1,6.89,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine",E3bg,Uncertain,M8,,,Dihydroergocristine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7471,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1",pKaH1,6.9,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine",E3bg,Uncertain,M8,,,Dihydroergotamine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7472,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2,"InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1",pKa1,11,,Change of optical rotation with pH,,,A57,,,Ecgonine,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7472,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2,"InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1",pKb,11.2,,Change of optical rotation with pH,,,A57,,,Ecgonine,['manual_inconsistent'],1,,perrin_supp,,B,, -perrin_supp7473,CC[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O,"InChI=1S/C34H37N5O5/c1-3-33(36-30(40)22-16-24-23-11-7-12-25-29(23)21(18-35-25)17-26(24)37(2)19-22)32(42)39-27(15-20-9-5-4-6-10-20)31(41)38-14-8-13-28(38)34(39,43)44-33/h4-7,9-12,16,18,22,26-28,35,43H,3,8,13-15,17,19H2,1-2H3,(H,36,40)/t22-,26-,27+,28+,33-,34+/m1/s1",pKaH1,6.45,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine",E3bg,Uncertain,M8,,,Ergostine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7474,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1",pKaH1,6.4,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine",E3bg,Uncertain,M8,,,Ergotamine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7475,CN1C[C@@H](C(=O)N[C@]2(C)OC3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25+,26-,27-,32+,33?/m0/s1",pKaH1,6.87,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine",E3bg,Uncertain,M8,,,Ergotaminine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7476,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314,"InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1",pKaH1,8.53,not_stated,,E3bg(?),Uncertain,R3,,,14-cis-Hydroxydihydrocodeinone,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7481,Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C,InChI=1S/C9H12N4O2/c1-5-10-7-6(11(5)2)8(14)13(4)9(15)12(7)3/h1-4H3,pKb,11.4,,,E,,E25,,,Methylcaffeine,['manual_inconsistent'],1,,perrin_supp,,B,, -perrin_supp7482,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,"InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1",pKaH1,6.65,24,C=5x10-4M,E3bg,Approximate,M8,,,Methylergonovine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7483,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1,"InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1",pKaH1,6.62,24,C=5x10-4M,E3bg,Approximate,M8,,,Methysergide,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7484,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",pKaH1,8.31,,,O,,S12,,,Morphine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7484,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",pKa1,9.51,,,O,,S12,,,Morphine,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7485,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341,"InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/t10-,11+,12-,16-,17-/m0/s1",pKaH1,9.1,not_stated,,E3bg(?),Uncertain,R3,,,Norcodeine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7486,Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341,"InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1",pKaH1,9.76,not_stated,,E3bg(?),Uncertain,R3,,,Normorphine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin_supp,,AH,, -perrin_supp7487,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,"InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1",pKaH1,7,25,I=0,E,,L37,,,Pilocarpine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7488,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1",pKb1,5.46,,,,,D18,,,Quinidine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin_supp,,B,, -perrin_supp7488,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1",pKb2,10,,,,,D18,,,Quinidine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin_supp,,B,, -perrin_supp7489,Cn1cnc2c1c(=O)[nH]c(=O)n2C,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",pKaH1,-0.16,40.1,Rate of hydrolysis of methylacetate,SOL,Uncertain,W23,,,Theobromine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7489,Cn1cnc2c1c(=O)[nH]c(=O)n2C,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",pKa1,9.96,25,Rate of hydrolysis of methylacetate,CAT,Uncertain,W23,,,Theobromine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7490,Cn1c(=O)c2[nH]cnc2n(C)c1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",pKaH1,-0.24,40.1,Rate of hydrolysis of methyl acetate,CAT,Uncertain,W23,,,Theophylline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7490,Cn1c(=O)c2[nH]cnc2n(C)c1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",pKa1,8.79,40.1,Rate of hydrolysis of methyl acetate,CAT,Uncertain,W23,,,Theophylline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7490,Cn1c(=O)c2[nH]cnc2n(C)c1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",pKb,11.5,,Rate of hydrolysis of methyl acetate,E,,E25,,,Theophylline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,B,, -perrin_supp7491,NC(=O)CNCCS(=O)(=O)O,"InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)",pKaH1,7.32,0,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,N-(2-Acetamido)-2-aminoethanesulphonic acid,"['pubchem_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7491,NC(=O)CNCCS(=O)(=O)O,"InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)",pKaH1,6.88,20,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,N-(2-Acetamido)-2-aminoethanesulphonic acid,"['pubchem_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7491,NC(=O)CNCCS(=O)(=O)O,"InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)",pKaH1,6.56,37,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,N-(2-Acetamido)-2-aminoethanesulphonic acid,"['pubchem_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7492,NC(=O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)",pKaH2,<2,,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,N-(2-Acetamido)iminodiacetic acid,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7492,NC(=O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)",pKaH1,2~3,,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,N-(2-Acetamido)iminodiacetic acid,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7492,NC(=O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)",pKa1,6.85,0,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,N-(2-Acetamido)iminodiacetic acid,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7492,NC(=O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)",pKa1,6.62,20,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,N-(2-Acetamido)iminodiacetic acid,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7492,NC(=O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)",pKa1,6.45,37,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,N-(2-Acetamido)iminodiacetic acid,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.916,25,corrected from I=0.1 (KCl); f+=0.772,E3bg,Approximate,H25,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.614,37,corrected from I=0.1 (KCl); f+=0.772,E3bg,Approximate,H25,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.326,50,corrected from I=0.1 (KCl); f+=0.772,E3bg,Approximate,H25,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.57,30,"DL-isomer, I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.43,30,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,30 (assumed), -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,10.57,30,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,30 (assumed), -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.39,10,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,10.3,10,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.37,20,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,10.04,20,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.36,30,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.78,30,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.36,40,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.48,40,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.47,15,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,10.01,15,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.4,25,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.77,25,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.44,40,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.41,40,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.9,21,C=0.01M,E3bg,Approximate,P17,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.4,10,C=0.01M,E3bg,Approximate,A37,Thermodynamic quantities are derived from the results,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,10.29,10,C=0.01M,E3bg,Approximate,A37,Thermodynamic quantities are derived from the results,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.37,25,C=0.01M,E3bg,Approximate,A37,Thermodynamic quantities are derived from the results,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.89,25,C=0.01M,E3bg,Approximate,A37,Thermodynamic quantities are derived from the results,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.35,40,C=0.01M,E3bg,Approximate,A37,Thermodynamic quantities are derived from the results,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.51,40,C=0.01M,E3bg,Approximate,A37,Thermodynamic quantities are derived from the results,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKaH1,3.22,8.7,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.57,8.7,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKaH1,3.3,25,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.14,25,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKaH1,3.28,36.8,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,7.93,36.8,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKaH1,3.05,9.7,DL - configuration,E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.7,9.7,DL - configuration,E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKaH1,3.12,25,DL - configuration,E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.3,25,DL - configuration,E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKaH1,3.14,36.8,DL - configuration,E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.03,36.8,DL - configuration,E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.01,30,"I=0.15 (KCl), C=0.005M. ""mixed"" constant, LL-configuration",E3bg,Approximate,F18,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7495,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.31,25,"I=0.12(NaCl), ""mixed"" constants",E,Approximate,S4,,,"L-Alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7495,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,8.28,25,"I=0.12(NaCl), ""mixed"" constants",E,Approximate,S4,,,"L-Alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7497,COC[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",pKa1,8.97,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,"alanine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7498,N[C@@H](Cc1cc[nH]n1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)3-4-1-2-8-9-4/h1-2,5H,3,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKaH2,1.9,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Uncertain,S15,,,"alanine, 3-pyrazolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7498,N[C@@H](Cc1cc[nH]n1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)3-4-1-2-8-9-4/h1-2,5H,3,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKaH1,2.1,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Uncertain,S15,,,"alanine, 3-pyrazolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7498,N[C@@H](Cc1cc[nH]n1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)3-4-1-2-8-9-4/h1-2,5H,3,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,8.95,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Approximate,S15,,,"alanine, 3-pyrazolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25 (assumed), -perrin_supp7499,N[C@@H](Cc1c[nH]nn1)C(=O)O,"InChI=1S/C5H8N4O2/c6-4(5(10)11)1-3-2-7-9-8-3/h2,4H,1,6H2,(H,10,11)(H,7,8,9)/t4-/m0/s1",pKaH2,1.7,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Uncertain,S15,,,"alanine, 3-triazolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7499,N[C@@H](Cc1c[nH]nn1)C(=O)O,"InChI=1S/C5H8N4O2/c6-4(5(10)11)1-3-2-7-9-8-3/h2,4H,1,6H2,(H,10,11)(H,7,8,9)/t4-/m0/s1",pKaH1,1.95,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Uncertain,S15,,,"alanine, 3-triazolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7499,N[C@@H](Cc1c[nH]nn1)C(=O)O,"InChI=1S/C5H8N4O2/c6-4(5(10)11)1-3-2-7-9-8-3/h2,4H,1,6H2,(H,10,11)(H,7,8,9)/t4-/m0/s1",pKa1,8.55,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Approximate,S15,,,"alanine, 3-triazolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25 (assumed), -perrin_supp7501,COC(=O)[C@H](C)N,"InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1",pKaH1,7.743,25,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Alanine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7501,COC(=O)[C@H](C)N,"InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1",pKaH1,7.421,37,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Alanine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7501,COC(=O)[C@H](C)N,"InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1",pKaH1,7.091,50,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Alanine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7501,COC(=O)[C@H](C)N,"InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1",pKaH1,7.86,25,"C=0.007M, I=0.05(KNO3)",E3bg,Approximate,L7b,,,Alanine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7501,COC(=O)[C@H](C)N,"InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1",pKaH1,7.96,20,"C=0.007M, I=0.05(KNO3)",E,,B55,,,Alanine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7503,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKaH1,2.18,20,"I=0.1(KCl), C=0.001M, “mixed” constants",E3bg,Approximate,K38,,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7503,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKa1,9.13,20,"I=0.1(KCl), C=0.001M, “mixed” constants",E3bg,Approximate,K38,,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7504,C[C@H](O)[C@](C)(N)C(=O)O,"InChI=1S/C5H11NO3/c1-3(7)5(2,6)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)/t3-,5-/m0/s1",pKaH1,2.26,20,"I=0.1(KCl), C=0.001M, “mixed” constants",E3bg,Approximate,K38,,,"allothreonine, 2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7504,C[C@H](O)[C@](C)(N)C(=O)O,"InChI=1S/C5H11NO3/c1-3(7)5(2,6)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)/t3-,5-/m0/s1",pKa1,9.6,20,"I=0.1(KCl), C=0.001M, “mixed” constants",E3bg,Approximate,K38,,,"allothreonine, 2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7505,NC(CCCC(=O)O)C(=O)O,"InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)",pKa2,9.73,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,2-Aminoadipic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.1,22,C=0.002-0.005M; I=0.1(KCl),E3bg,Uncertain,U2,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.89,22,C=0.002-0.005M; I=0.1(KCl),E3bg,Uncertain,U2,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,5.125,20,Insufficient details,E3bg,Uncertain,S6,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,5.025,30,Insufficient details,E3bg,Uncertain,S6,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,5.03,40,Insufficient details,E3bg,Uncertain,S6,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,5.1,50,Insufficient details,E3bg,Uncertain,S6,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,5.2,60,Insufficient details,E3bg,Uncertain,S6,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.09,25,Entropy titration technique,,Approximate,C19,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.97,25,C=0.002-0.04M,E3bg,Approximate,C19,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.17,25,"I=0.1, C=3x10-4M, ""mixed"" constants",O5,Approximate,L11,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.85,25,"I=0.1, C=3x10-4M, ""mixed"" constants",O5,Approximate,L11,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7507,Nc1cc(Br)ccc1C(=O)O,"InChI=1S/C7H6BrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKaH1,1.24,25,"I=0.1, C=3x10-4M, ""mixed"" constants","O5, O6",Approximate,L11,,,"2-Aminobenzoic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7507,Nc1cc(Br)ccc1C(=O)O,"InChI=1S/C7H6BrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKa1,4.37,25,"I=0.1, C=3x10-4M, ""mixed"" constants","O5, O6",Approximate,L11,,,"2-Aminobenzoic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7508,Nc1ccc(Br)cc1C(=O)O,"InChI=1S/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKaH1,1.6,25,"I=0.1, C=6x10-4M ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7508,Nc1ccc(Br)cc1C(=O)O,"InChI=1S/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKa1,4.41,25,"I=0.1, C=6x10-4M ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7509,Nc1cc(Cl)ccc1C(=O)O,"InChI=1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKaH1,1.21,25,"I=0.1, C=3x10-4M ""mixed"" constants",O6,Uncertain,L11,,,"2-Aminobenzoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7509,Nc1cc(Cl)ccc1C(=O)O,"InChI=1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKa1,4.44,25,"I=0.1, C=3x10-4M ""mixed"" constants",O6,Approximate,L11,,,"2-Aminobenzoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7510,Nc1ccc(Cl)cc1C(=O)O,"InChI=1S/C7H6ClNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKaH1,1.69,25,"I=0.1, C=4x10-4M, ""mixed"" constants",O5,Uncertain,L11,,,"2-Aminobenzoic acid, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7510,Nc1ccc(Cl)cc1C(=O)O,"InChI=1S/C7H6ClNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKa1,4.35,25,"I=0.1, C=4x10-4M, ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7512,Nc1cc(F)ccc1C(=O)O,"InChI=1S/C7H6FNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKaH1,1.42,25,"I=0.1, C=5x10-4M, ""mixed"" constants",O6,Uncertain,L11,,,"2-Aminobenzoic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7512,Nc1cc(F)ccc1C(=O)O,"InChI=1S/C7H6FNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKa1,4.6,25,"I=0.1, C=5x10-4M, ""mixed"" constants",O6,Approximate,L11,,,"2-Aminobenzoic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7513,Nc1ccc(F)cc1C(=O)O,"InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKaH1,2.03,25,"I=0.1, C=9x10-4M ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7513,Nc1ccc(F)cc1C(=O)O,"InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKa1,4.82,25,"I=0.1, C=9x10-4M ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7514,Nc1ccc(O)cc1C(=O)O,"InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)",pKaH1,2.72,25,"I=0.1, C=9x10-4M ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7514,Nc1ccc(O)cc1C(=O)O,"InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)",pKa1,5.37,25,"I=0.1, C=9x10-4M ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7515,O=C(O)c1ccccc1NCCO,"InChI=1S/C9H11NO3/c11-6-5-10-8-4-2-1-3-7(8)9(12)13/h1-4,10-11H,5-6H2,(H,12,13)",pKaH1,2.05,22,C=0.002-0.005M; I=0.1(KCl),E3bg,Uncertain,U2,,,"2-Aminobenzoic acid, N-(2-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7515,O=C(O)c1ccccc1NCCO,"InChI=1S/C9H11NO3/c11-6-5-10-8-4-2-1-3-7(8)9(12)13/h1-4,10-11H,5-6H2,(H,12,13)",pKa1,4.87,22,C=0.002-0.005M; I=0.1(KCl),E3bg,Uncertain,U2,,,"2-Aminobenzoic acid, N-(2-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7516,COc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKaH1,2.06,25,"I=0.1, C=3x10-4M. ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7516,COc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKa1,4.88,25,"I=0.1, C=3x10-4M. ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7517,COc1ccc(N)c(C(=O)O)c1,"InChI=1S/C8H9NO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKaH1,2.37,25,"I=0.1, C=4x10-4M, ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7517,COc1ccc(N)c(C(=O)O)c1,"InChI=1S/C8H9NO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,5.57,25,"I=0.1, C=4x10-4M, ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7518,CNc1ccccc1C(=O)O,"InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)",pKaH1,2,2,"C=0.002-0.005M, I=0.1(KCl)",E3bg,Uncertain,U2,,,"2-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7518,CNc1ccccc1C(=O)O,"InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)",pKa1,5.34,2,"C=0.002-0.005M, I=0.1(KCl)",E3bg,Uncertain,U2,,,"2-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7520,Cc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKaH1,2.35,25,"I=0.1, C=7x10-4M, ""mixed"" constants",O5,Uncertain,L11,,,"2-Aminobenzoic-acid, 4-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7520,Cc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKa1,5.07,25,"I=0.1, C=7x10-4M, ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic-acid, 4-methyl-",['manual_no_smiles'],1,,perrin_supp,,A,25 (assumed), -perrin_supp7521,Cc1ccc(N)c(C(=O)O)c1,"InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKaH1,2.48,25,"I=0.1, C=4x10-4m, ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7521,Cc1ccc(N)c(C(=O)O)c1,"InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,5.13,25,"I=0.1, C=4x10-4m, ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7522,Nc1cc([N+](=O)[O-])ccc1C(=O)O,"InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)",pKaH1,0.65,25,"C=4x10-4M, ""mixed"" constants",O6,Uncertain,L11,,,"2-Aminobenzoic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7522,Nc1cc([N+](=O)[O-])ccc1C(=O)O,"InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)",pKa1,3.7,25,I=0.1,O5,Uncertain,L11,,,"2-Aminobenzoic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7523,Nc1ccc(Oc2ccccc2)cc1C(=O)O,"InChI=1S/C13H11NO3/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8H,14H2,(H,15,16)",pKaH1,2.34,25,"I=0.1, C=5x10-4M, ""mixed"" constants",O5,Uncertain,L11,,,"2-Aminobenzoic acid, 5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7523,Nc1ccc(Oc2ccccc2)cc1C(=O)O,"InChI=1S/C13H11NO3/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8H,14H2,(H,15,16)",pKa1,4.88,25,"I=0.1, C=5x10-4M, ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25 (assumed), -perrin_supp7524,COC(=O)c1ccccc1N,"InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3",pKaH1,2.32,25,C=0.002-0.04M,E3bg,Approximate,C19,,,2-Aminobenzoic-acid methyl ester,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7524,COC(=O)c1ccccc1N,"InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3",pKaH1,2.36,25,Entropy titration technique,E3bg,Approximate,C19,,,2-Aminobenzoic-acid methyl ester,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7525,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,3.07,25,Entropy titration technique,,Approximate,C19,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7525,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,3.07,25,C=0.002-0.04M,E3bg,Approximate,C19,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7525,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.79,25,C=0.002-0.04M,E3bg,Approximate,C19,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7525,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.9,20,Insufficient details,E3bg,Uncertain,S6,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7525,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.75,30,Insufficient details,E3bg,Uncertain,S6,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7525,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.675,40,Insufficient details,E3bg,Uncertain,S6,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7525,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.6,50,Insufficient details,E3bg,Uncertain,S6,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7525,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.7,60,Insufficient details,E3bg,Uncertain,S6,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7526,COC(=O)c1cccc(N)c1,"InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3",pKaH1,3.58,25,Entropy titration technique,,Approximate,C19,,,3-Aminobenzoic acid methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7526,COC(=O)c1cccc(N)c1,"InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3",pKaH1,3.61,25,C=0.002-0.04M,E3bg,Approximate,C19,,,3-Aminobenzoic acid methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7527,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.43,25,C=0.002-0.04M,E3bg,Approximate,C19,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7527,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.41,25,Entropy titration technique,E3bg,Approximate,C19,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7527,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.4,,Insufficient details,O,Uncertain,W14,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7527,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.222,50,"(m) I=0.1(KCl), C=0.005M",E3bg,Approximate,L34,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7527,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.672,50,"(m) I=0.1(KCl), C=0.005M",E3bg,Approximate,L34,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7527,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.95,20,Insufficient details,E3bg,Uncertain,S6,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7527,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.9,30,Insufficient details,E3bg,Uncertain,S6,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7527,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.95,40,Insufficient details,E3bg,Uncertain,S6,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7527,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,5.1,50,Insufficient details,E3bg,Uncertain,S6,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7527,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,5.25,60,Insufficient details,E3bg,Uncertain,S6,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7528,Nc1ccc(C(=O)O)c(Br)c1,"InChI=1S/C7H6BrNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)",pKaH1,1.45,50,"(m) I=0.1 (KCl), C=1-4x10-3M",O5,Approximate,L34,,,"4-Aminobenzoic acid, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7528,Nc1ccc(C(=O)O)c(Br)c1,"InChI=1S/C7H6BrNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)",pKa1,3.853,50,"I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7529,Nc1ccc(C(=O)O)cc1Br,"InChI=1S/C7H6BrNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)",pKaH1,0.209,50,"(m) I=0.1 (KCl), C=1-4x10-3M",O5,Approximate,L34,,,"4-Aminobenzoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7529,Nc1ccc(C(=O)O)cc1Br,"InChI=1S/C7H6BrNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)",pKa1,4.316,50,"I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7530,Nc1ccc(C(=O)O)c(Cl)c1,"InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)",pKaH1,1.426,50,"(m) I=0.1 (KCl), C=1-4x10-3M",O5,Approximate,L34,,,"4-Aminobenzoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7530,Nc1ccc(C(=O)O)c(Cl)c1,"InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)",pKa1,3.927,50,"I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7531,Nc1cc(Br)c(C(=O)O)c(Br)c1,"InChI=1S/C7H5Br2NO2/c8-4-1-3(10)2-5(9)6(4)7(11)12/h1-2H,10H2,(H,11,12)",pKaH1,0.928,50,"(m) I=0.1 (KCl), C=1-4x10-3M",O5,Approximate,L34,,,"4-Aminobenzoic acid, 2,6-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7531,Nc1cc(Br)c(C(=O)O)c(Br)c1,"InChI=1S/C7H5Br2NO2/c8-4-1-3(10)2-5(9)6(4)7(11)12/h1-2H,10H2,(H,11,12)",pKa1,2.75,50,"I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2,6-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7532,Nc1cc(Cl)c(C(=O)O)c(Cl)c1,"InChI=1S/C7H5Cl2NO2/c8-4-1-3(10)2-5(9)6(4)7(11)12/h1-2H,10H2,(H,11,12)",pKaH1,0.764,50,"(m) I=0.1 (KCl), C=1-4x10-3M",O5,Approximate,L34,,,"4-Aminobenzoic acid, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7532,Nc1cc(Cl)c(C(=O)O)c(Cl)c1,"InChI=1S/C7H5Cl2NO2/c8-4-1-3(10)2-5(9)6(4)7(11)12/h1-2H,10H2,(H,11,12)",pKa1,2.759,50,"I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7533,CCc1cc(N)cc(CC)c1C(=O)O,"InChI=1S/C11H15NO2/c1-3-7-5-9(12)6-8(4-2)10(7)11(13)14/h5-6H,3-4,12H2,1-2H3,(H,13,14)",pKaH1,2.579,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoio acid, 2,6-diethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7533,CCc1cc(N)cc(CC)c1C(=O)O,"InChI=1S/C11H15NO2/c1-3-7-5-9(12)6-8(4-2)10(7)11(13)14/h5-6H,3-4,12H2,1-2H3,(H,13,14)",pKa1,4.756,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoio acid, 2,6-diethyl-",['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7534,Cc1cc(N)cc(C)c1C(=O)O,"InChI=1S/C9H11NO2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)",pKaH1,2.488,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7534,Cc1cc(N)cc(C)c1C(=O)O,"InChI=1S/C9H11NO2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)",pKa1,4.699,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7535,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKaH1,1.684,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7535,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa1,3.625,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7536,COc1cc(N)ccc1C(=O)O,"InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKaH1,1.801,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7536,COc1cc(N)ccc1C(=O)O,"InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,5.098,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7537,Cc1cc(N)ccc1C(=O)O,"InChI=1S/C8H9NO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKaH1,2.497,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7537,Cc1cc(N)ccc1C(=O)O,"InChI=1S/C8H9NO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,4.813,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7538,Nc1ccc(C(=O)O)c([N+](=O)[O-])c1,"InChI=1S/C7H6N2O4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,8H2,(H,10,11)",pKaH1,0.527,50,"(m) I=0.1 (KCl), C=1-4x10-3M",O5,Approximate,L34,,,"4-Aminobenzoic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7538,Nc1ccc(C(=O)O)c([N+](=O)[O-])c1,"InChI=1S/C7H6N2O4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,8H2,(H,10,11)",pKa1,3.217,50,"I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7539,COC(=O)c1ccc(N)cc1,"InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3",pKaH1,2.5,25,C=0.002-0.04M,E3bg,Approximate,C19,,,4-Aminobenzoic acid methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7539,COC(=O)c1ccc(N)cc1,"InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3",pKaH1,2.45,25,Entropy titration technique,E3bg,Approximate,C19,,,4-Aminobenzoic acid methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7540,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,10.66,20,I=0.5 (KNO.2 3),E3b,Uncertain,A30,,,4-Amino-n-butanoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7541,NCC#CC(=O)O,"InChI=1S/C4H5NO2/c5-3-1-2-4(6)7/h3,5H2,(H,6,7)",pKaH1,1.8,20,C=0.01M,E3bg,Approximate,J7,,,4-Aminobut-2-ynoic-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, -perrin_supp7541,NCC#CC(=O)O,"InChI=1S/C4H5NO2/c5-3-1-2-4(6)7/h3,5H2,(H,6,7)",pKa1,8.34,20,C=0.01M,E3bg,Approximate,J7,,,4-Aminobut-2-ynoic-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,A,, -perrin_supp7542,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.852,25,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,,,2-Amino-n-butyric-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7542,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.543,37,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,,,2-Amino-n-butyric-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7542,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.253,50,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,,,2-Amino-n-butyric-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7542,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.39,15,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,2-Amino-n-butyric-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7542,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.97,15,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,2-Amino-n-butyric-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7542,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.42,25,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,2-Amino-n-butyric-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7542,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.73,25,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,2-Amino-n-butyric-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7542,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.46,40,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,2-Amino-n-butyric-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7542,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.33,40,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,2-Amino-n-butyric-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7542,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.62,15,C=0.01M,E3bg,Approximate,P17,Thermodynamic quantities are derived from the results,,2-Amino-n-butyric-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7543,CCC(C)(N)C(=O)O,"InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)",pKaH1,9.98,30,"I=0.15 5(KCl), , C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,"DL-2-Aminobutyric acid, 2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7544,CCC(N)C(=O)OC,"InChI=1S/C5H11NO2/c1-3-4(6)5(7)8-2/h4H,3,6H2,1-2H3",pKaH1,7.64,25,"Corrected from I=0.1(KCl), f+=0.772",E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,2-Amino-n-butyric acid methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7544,CCC(N)C(=O)OC,"InChI=1S/C5H11NO2/c1-3-4(6)5(7)8-2/h4H,3,6H2,1-2H3",pKaH1,7.327,37,"Corrected from I=0.1(KCl), f+=0.772",E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,2-Amino-n-butyric acid methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7544,CCC(N)C(=O)OC,"InChI=1S/C5H11NO2/c1-3-4(6)5(7)8-2/h4H,3,6H2,1-2H3",pKaH1,6.989,50,"Corrected from I=0.1(KCl), f+=0.772",E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,2-Amino-n-butyric acid methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7545,CC(N)CC(=O)O,"InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,3.5,15,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7545,CC(N)CC(=O)O,"InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,10.44,15,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7545,CC(N)CC(=O)O,"InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,3.55,25,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7545,CC(N)CC(=O)O,"InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,10.19,25,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7545,CC(N)CC(=O)O,"InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,3.55,40,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7545,CC(N)CC(=O)O,"InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.8,40,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7546,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.565,25,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7546,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.244,37,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7546,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,9.9,50,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7547,COC(=O)CCCN,"InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3",pKaH1,9.839,25,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7547,COC(=O)CCCN,"InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3",pKaH1,9.461,37,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7547,COC(=O)CCCN,"InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3",pKaH1,9.091,50,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7548,NC1(C(=O)O)CCCCCC1,"InChI=1S/C8H15NO2/c9-8(7(10)11)5-3-1-2-4-6-8/h1-6,9H2,(H,10,11)",pKaH1,2.59,20,"I=0.1(KCl); =0.02M, concentration constants",E3bg,Approximate,I4,,,1-Aminocycloheptanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7548,NC1(C(=O)O)CCCCCC1,"InChI=1S/C8H15NO2/c9-8(7(10)11)5-3-1-2-4-6-8/h1-6,9H2,(H,10,11)",pKa1,10.46,20,"I=0.1(KCl); =0.02M, concentration constants",E3bg,Approximate,I4,,,1-Aminocycloheptanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7548,NC1(C(=O)O)CCCCCC1,"InChI=1S/C8H15NO2/c9-8(7(10)11)5-3-1-2-4-6-8/h1-6,9H2,(H,10,11)",pKaH1,2.67,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants, from pH at half-neutralization",E3bg,Uncertain,M24,,,1-Aminocycloheptanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7548,NC1(C(=O)O)CCCCCC1,"InChI=1S/C8H15NO2/c9-8(7(10)11)5-3-1-2-4-6-8/h1-6,9H2,(H,10,11)",pKa1,9.78,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants, from pH at half-neutralization",E3bg,Uncertain,M24,,,1-Aminocycloheptanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7548,NC1(C(=O)O)CCCCCC1,"InChI=1S/C8H15NO2/c9-8(7(10)11)5-3-1-2-4-6-8/h1-6,9H2,(H,10,11)",pKa1,10.06,30,"I=0.15 (KCl); C=0.005M; ""mixed"" constant",E3bg,Approximate,F18,,,1-Aminocycloheptanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7549,NC1(C(=O)O)CCCCC1,"InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)",pKaH1,2.41,20,I=0.1 (KCl); C=0.02M ; concentration constants,E3bg,Approximate,I4,, For pK values of substituted aminocyclohexanecarboxylic acids see ref. M24,1-Aminocyclohexanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7549,NC1(C(=O)O)CCCCC1,"InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)",pKa1,10.13,20,I=0.1 (KCl); C=0.02M ; concentration constants,E3bg,Approximate,I4,, For pK values of substituted aminocyclohexanecarboxylic acids see ref. M24,1-Aminocyclohexanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7549,NC1(C(=O)O)CCCCC1,"InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)",pKaH1,2.27,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants from pH at half-neutralisation",E3bg,Uncertain,M24,, For pK values of substituted aminocyclohexanecarboxylic acids see ref. M24,1-Aminocyclohexanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7549,NC1(C(=O)O)CCCCC1,"InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)",pKa1,9.85,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants from pH at half-neutralisation",E3bg,Uncertain,M24,, For pK values of substituted aminocyclohexanecarboxylic acids see ref. M24,1-Aminocyclohexanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7550,NC1(C(=O)O)CCCC1,"InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)",pKaH1,2.4,20,I=0.1(KCl); C=0.02M; concentration constants,E3bg,Approximate,I4,,,1-Aminocyclopentanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7550,NC1(C(=O)O)CCCC1,"InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)",pKa1,10.31,20,I=0.1(KCl); C=0.02M; concentration constants,E3bg,Approximate,I4,,,1-Aminocyclopentanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7550,NC1(C(=O)O)CCCC1,"InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)",pKaH1,2.54,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants from pH at half-neutralisation",E3bg,Uncertain,M24,,,1-Aminocyclopentanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7550,NC1(C(=O)O)CCCC1,"InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)",pKa1,10.33,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants from pH at half-neutralisation",E3bg,Uncertain,M24,,,1-Aminocyclopentanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7551,NC(c1ccccc1)C(C(=O)O)c1ccccc1,"InChI=1S/C15H15NO2/c16-14(12-9-5-2-6-10-12)13(15(17)18)11-7-3-1-4-8-11/h1-10,13-14H,16H2,(H,17,18)",pKaH1(erythro),3.7,20,"C=10-4M, I=0.1(KCl), erythro form",E,,G5,,,"3-Amino-2,3-diphenylpropanoic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7551,NC(c1ccccc1)C(C(=O)O)c1ccccc1,"InChI=1S/C15H15NO2/c16-14(12-9-5-2-6-10-12)13(15(17)18)11-7-3-1-4-8-11/h1-10,13-14H,16H2,(H,17,18)",pKaH2(erythro),8.68,20,"C=10-4M, I=0.1(KCl), erythro form",E,,G5,,,"3-Amino-2,3-diphenylpropanoic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7551,NC(c1ccccc1)C(C(=O)O)c1ccccc1,"InChI=1S/C15H15NO2/c16-14(12-9-5-2-6-10-12)13(15(17)18)11-7-3-1-4-8-11/h1-10,13-14H,16H2,(H,17,18)",pKaH1(threo),3.6,20,threo form,E,,G5,,,"3-Amino-2,3-diphenylpropanoic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7551,NC(c1ccccc1)C(C(=O)O)c1ccccc1,"InChI=1S/C15H15NO2/c16-14(12-9-5-2-6-10-12)13(15(17)18)11-7-3-1-4-8-11/h1-10,13-14H,16H2,(H,17,18)",pKaH2(threo),8.68,20,threo form,E,,G5,,,"3-Amino-2,3-diphenylpropanoic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7552,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa2,11.23,5,(m) I=0.01 to 0.09,"E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl phosphate,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7552,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa2,10.92,15,(m) I=0.01 to 0.09,"E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl phosphate,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7552,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa2,10.638,25,(m) I=0.01 to 0.09,"E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl phosphate,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7552,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa2,10.379,35,(m) I=0.01 to 0.09,"E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl phosphate,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7552,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa2,10.137,45,(m) I=0.01 to 0.09,"E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl phosphate,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7553,NCCOS(=O)(=O)[O-],"InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)/p-1",pKaH1,9.7638,5,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl sulphate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7553,NCCOS(=O)(=O)[O-],"InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)/p-1",pKaH1,9.4628,15,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl sulphate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7553,NCCOS(=O)(=O)[O-],"InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)/p-1",pKaH1,9.1821,25,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl sulphate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7553,NCCOS(=O)(=O)[O-],"InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)/p-1",pKaH1,8.9201,35,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl sulphate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7553,NCCOS(=O)(=O)[O-],"InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)/p-1",pKaH1,8.6768,45,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl sulphate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7554,NCCS(=O)CCC(=O)O,"InChI=1S/C5H11NO3S/c6-2-4-10(9)3-1-5(7)8/h1-4,6H2,(H,7,8)",pKa1,8.21,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,3-Aminoethylsulphinylpropionic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7555,NCCS(=O)(=O)CCC(=O)O,"InChI=1S/C5H11NO4S/c6-2-4-11(9,10)3-1-5(7)8/h1-4,6H2,(H,7,8)",pKa1,7.94,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,3-Aminoethylsulphonylpropionic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7556,NCCSCCC(=O)O,"InChI=1S/C5H11NO2S/c6-2-4-9-3-1-5(7)8/h1-4,6H2,(H,7,8)",pKa1,9.54,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,3-Aminoethylthiopropionic acid,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7557,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,10.96,21,C=0.01M,E3bg,Approximate,P17,,,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7557,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,10.62,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7557,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,10.5,20,"I=0.1(KNO3).""mixed"" constant",E3bg,Approximate,H31,,,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7557,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,11.04,20,I=0.5(KNO3),E3bh,Uncertain,A30,,,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7558,N#CCCNCCCCCC(=O)O,"InChI=1S/C9H16N2O2/c10-6-4-8-11-7-3-1-2-5-9(12)13/h11H,1-5,7-8H2,(H,12,13)",pKaH1,8.15,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,"6-Aminohexanoic acid, N-cyanoethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7559,CC(C#N)CNCCCCCC(=O)O,"InChI=1S/C10H18N2O2/c1-9(7-11)8-12-6-4-2-3-5-10(13)14/h9,12H,2-6,8H2,1H3,(H,13,14)",pKaH1,8.25,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,"6-Aminohexanoic acid, N-2-cyanopropyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7560,CS(=O)(=O)CCNCCCCCC(=O)O,"InChI=1S/C9H19NO4S/c1-15(13,14)8-7-10-6-4-2-3-5-9(11)12/h10H,2-8H2,1H3,(H,11,12)",pKaH1,7.8,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,"6-Aminohexanoic acid, N-methylsulphonylethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7561,CC(C)(N)C(O)C(=O)O,"InChI=1S/C5H11NO3/c1-5(2,6)3(7)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)",pKaH1,2.4,,,,,K6,,,β-Amino-α-hydroxyisovaleric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7561,CC(C)(N)C(O)C(=O)O,"InChI=1S/C5H11NO3/c1-5(2,6)3(7)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)",pKa1,10.05,,,,,K6,,,β-Amino-α-hydroxyisovaleric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7562,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,10.02,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,2-Aminoisobutyric-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,A,, -perrin_supp7562,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKaH1,2.35,20,I=0.1(KCl); C=0.02M; concentration constants,E3bg,Approximate,I4,,,2-Aminoisobutyric-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, -perrin_supp7562,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,10.25,20,I=0.1(KCl); C=0.02M; concentration constants,E3bg,Approximate,I4,,,2-Aminoisobutyric-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,A,, -perrin_supp7562,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKaH1,2.38,20,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,2-Aminoisobutyric-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, -perrin_supp7562,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,10.1,20,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,2-Aminoisobutyric-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,A,, -perrin_supp7562,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKaH1,2.35,30,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,2-Aminoisobutyric-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, -perrin_supp7562,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,10.08,30,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,2-Aminoisobutyric-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,A,, -perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.9802,0,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.9043,5,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.8321,10,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.7626,15,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.6961,20,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.6323,25,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.5725,30,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.5137,35,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.4581,40,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.4042,45,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.3536,50,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKa1,3.4361,0,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.3705,5,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.3059,10,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.2443,15,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.1854,20,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.1264,25,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.0708,30,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.0198,35,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,2.973,40,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,2.9256,45,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,2.8821,50,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7565,NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O,"InChI=1S/C9H6F5NO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)",pKaH1,1.88,25,C=0.02M,E,,P22,,,α-Amino-β-(pentafluorophenyl)propionic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7565,NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O,"InChI=1S/C9H6F5NO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)",pKa1,8.47,25,C=0.02M,E,,P22,,,α-Amino-β-(pentafluorophenyl)propionic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7566,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKa1,10.94,21.5,C=0.01M,E3bg,Approximate,P17,,,5-Amino-n-pentanoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7566,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKa1,10.91,20,I=0.5(KNO3),E3bh,Uncertain,A30,,,5-Amino-n-pentanoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.65,0,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,11.05,0,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.583,15,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.582,15,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.551,25,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.295,25,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.53,35,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.029,35,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.517,45,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,9.78,45,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.333,25,corrected from I=0.1(KCl); f+=0.772,E3bg,Approximate,H25,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.016,37,corrected from I=0.1(KCl); f+=0.772,E3bg,Approximate,H25,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,9.694,50,corrected from I=0.1(KCl); f+=0.772,E3bg,Approximate,H25,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.06,30,"I=0.15, C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.39,20,I=0.5(KNO3),E3bh,Uncertain,A30,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.68,15,"I=0.2(KCl) C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.44,15,"I=0.2(KCl) C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.66,25,"I=0.2(KCl) C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.16,25,"I=0.2(KCl) C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.65,40,"I=0.2(KCl) C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,9.8,40,"I=0.2(KCl) C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.06,30,"C=0.005M, I=0.3(KCl), ""mixed' constant",E3bg,Uncertain,F16,Thermodynamic quantities are derived from the results,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7568,N#CCCNCCC(=O)O,"InChI=1S/C6H10N2O2/c7-3-1-4-8-5-2-6(9)10/h8H,1-2,4-5H2,(H,9,10)",pKaH1,7.85,30,"I=0.15, C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,"3-Aminopropionic-acid, N-cyanoethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7570,O=C(O)CCNCCO,"InChI=1S/C5H11NO3/c7-4-3-6-2-1-5(8)9/h6-7H,1-4H2,(H,8,9)",pKaH1,3.4,20,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,U3,,,"3-Aminopropionic acid, N-(β-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7570,O=C(O)CCNCCO,"InChI=1S/C5H11NO3/c7-4-3-6-2-1-5(8)9/h6-7H,1-4H2,(H,8,9)",pKa1,9.72,20,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,U3,,,"3-Aminopropionic acid, N-(β-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7571,COC(=O)CCN,"InChI=1S/C4H9NO2/c1-7-4(6)2-3-5/h2-3,5H2,1H3",pKaH1,9.17,25,corrected from I=0.1 (KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,3-Aminopropionic acid methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7571,COC(=O)CCN,"InChI=1S/C4H9NO2/c1-7-4(6)2-3-5/h2-3,5H2,1H3",pKaH1,8.804,37,corrected from I=0.1 (KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,3-Aminopropionic acid methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7571,COC(=O)CCN,"InChI=1S/C4H9NO2/c1-7-4(6)2-3-5/h2-3,5H2,1H3",pKaH1,8.454,50,corrected from I=0.1 (KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,3-Aminopropionic acid methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7572,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKaH1,2.02,not_stated,I=0.1,E3bg,Uncertain,T27,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7572,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa1,3.73,not_stated,I=0.1,E3bg,Uncertain,T27,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7573,NOCC(=O)O,"InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.87,23,C=0.05M,E3bg,Uncertain,B62,,,Aminoxyacetic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,23+2, -perrin_supp7573,NOCC(=O)O,"InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)",pKa1,4.67,23,C=0.05M,E3bg,Uncertain,B62,,,Aminoxyacetic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,23+2, -perrin_supp7573,NOCC(=O)O,"InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,4.15,not_stated,C=0.005M,E3bg,Uncertain,T11,,,Aminoxyacetic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7574,CCC(ON)C(=O)O,"InChI=1S/C4H9NO3/c1-2-3(8-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,4.47,not_stated,C=0.005M,E3bg,Uncertain,T11,,,2-Aminoxy-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7575,CC(CC(=O)O)ON,"InChI=1S/C4H9NO3/c1-3(8-5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,3.83,23,C=0.05M,E3bg,Uncertain,B62,,,3-Aminoxybutyric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+2, -perrin_supp7575,CC(CC(=O)O)ON,"InChI=1S/C4H9NO3/c1-3(8-5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,5.23,23,C=0.05M,E3bg,Uncertain,B62,,,3-Aminoxybutyric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,23+2, -perrin_supp7576,CCCCC(ON)C(=O)O,"InChI=1S/C6H13NO3/c1-2-3-4-5(10-7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)",pKaH1,4.43,not_stated,C=0.005M,E3bg,Uncertain,T11,,,2-Aminoxyhexanoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7577,CC(C)CC(ON)C(=O)O,"InChI=1S/C6H13NO3/c1-4(2)3-5(10-7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",pKaH1,4.62,not_stated,C=0.005M,E3bg,Uncertain,T11,,,2-Aminoxyisocaproic acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7578,CC(C)C(ON)C(=O)O,"InChI=1S/C5H11NO3/c1-3(2)4(9-6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)",pKaH1,4.55,not_stated,C=0.005M,E3bg,Uncertain,T11,,,2-Aminoxyisovaleric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7579,NOC(C(=O)O)c1ccccc1,"InChI=1S/C8H9NO3/c9-12-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)",pKaH1,4.03,not_stated,C=0.005M,E3bg,Uncertain,T11,,,α-Aminoxyphenylacetic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7581,CC(ON)C(=O)O,"InChI=1S/C3H7NO3/c1-2(7-4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKaH1,4.72,not_stated,C=0.005M,E3bg,Uncertain,T11,,,2-Aminoxypropionic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7582,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.11,10,C=0.01M,E3bg,Approximate,P17,,,L-Arginine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7583,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKa1,8.72,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7583,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKaH1,2.14,25,"I=0.1(KNO3), ""mixed"" constants",E3bg,Approximate,R13,,,Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7583,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKa1,8.72,25,"I=0.1(KNO3), ""mixed"" constants",E3bg,Approximate,R13,,,Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7583,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKa1,9.13,15,C=0.01M,E3bg,Approximate,P17,,,Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7584,N#CCCN[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C7H11N3O3/c8-2-1-3-10-5(7(12)13)4-6(9)11/h5,10H,1,3-4H2,(H2,9,11)(H,12,13)/t5-/m0/s1",pKaH1,6.46,30,"I=0.15(KCl), C=0.005M “mixed” constant",E3bg,Approximate,F18,,,"asparagine, α-N-cyanoethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7587,O=C(O)C[C@H](NCc1ccccc1)C(=O)O,"InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/t9-/m0/s1",pKaH1,2.06,30,"I=0.1(KCl), C=0.005, ""mixed"" constants",E3bg,Uncertain,S34,,,"aspartic acid, N-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7587,O=C(O)C[C@H](NCc1ccccc1)C(=O)O,"InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/t9-/m0/s1",pKa1,3.34,30,"I=0.1(KCl), C=0.005, ""mixed"" constants",E3bg,Uncertain,S34,,,"aspartic acid, N-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7587,O=C(O)C[C@H](NCc1ccccc1)C(=O)O,"InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/t9-/m0/s1",pKa2,9.07,30,"I=0.1(KCl), C=0.005, ""mixed"" constants",E3bg,Approximate,S34,,,"aspartic acid, N-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,30 (assumed), -perrin_supp7589,COC(=O)C[C@H](N)C(=O)O,"InChI=1S/C5H9NO4/c1-10-4(7)2-3(6)5(8)9/h3H,2,6H2,1H3,(H,8,9)/t3-/m0/s1",pKaH1,8.62,25,I=0.16(KNO3). f=0.75,E3bg,Approximate,C27,,,Aspartic acid β-methyl ester,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7590,Br.NCCSC[C@H](NC(=O)c1ccccc1)C(N)=O,"InChI=1S/C12H17N3O2S.BrH/c13-6-7-18-8-10(11(14)16)15-12(17)9-4-2-1-3-5-9;/h1-5,10H,6-8,13H2,(H2,14,16)(H,15,17);1H/t10-;/m0./s1",pKaH1,9.4,30,Insufficient details,E3bg,Uncertain,W3a,,,N(α)-Benzoyl-S-2-aminoethyl-L-cysteinamide hydrobromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7591,Br.NCCCC[C@H](NC(=O)c1ccccc1)C(N)=O,"InChI=1S/C13H19N3O2.BrH/c14-9-5-4-8-11(12(15)17)16-13(18)10-6-2-1-3-7-10;/h1-3,6-7,11H,4-5,8-9,14H2,(H2,15,17)(H,16,18);1H/t11-;/m0./s1",pKaH1,10.3,30,insufficient details,E3bg,Uncertain,W3a,,,N(α)-Benzoyl-L-lysinamide hydrobromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7592,O=S(=O)(O)CCN(CCO)CCO,"InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)",pKaH1,7.5,0,"C=0.1M, ""mixed constant",E3bg,Approximate,G21,,,"N,N-Bis(2-hydroxyethyl)2-aminoethane, sulphonic acid-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7592,O=S(=O)(O)CCN(CCO)CCO,"InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)",pKaH1,7.17,20,"C=0.1M, ""mixed constant",E3bg,Approximate,G21,,,"N,N-Bis(2-hydroxyethyl)2-aminoethane, sulphonic acid-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7592,O=S(=O)(O)CCN(CCO)CCO,"InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)",pKaH1,6.9,37,"C=0.1M, ""mixed constant",E3bg,Approximate,G21,,,"N,N-Bis(2-hydroxyethyl)2-aminoethane, sulphonic acid-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7593,NC(=O)NCCC[C@H](N)C(=O)O,"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",pKa1,9.69,20,C=0.01M,E3bg,Approximate,P17,,,L-Citrulline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKaH1,4.5,10,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKa1,7.74,10,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKaH1,4.5,25,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKa1,7.43,25,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKaH1,4.46,40,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKa1,7.29,40,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKaH1,4.44,50,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKa1,7.2,50,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7596,CC(=O)NCCSC[C@H](N)C(=O)O,"InChI=1S/C7H14N2O3S/c1-5(10)9-2-3-13-4-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKa1,8.65,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-acetamidoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7597,CC(=O)NCCS(=O)(=O)C[C@H](N)C(=O)O,"InChI=1S/C7H14N2O5S/c1-5(10)9-2-3-15(13,14)4-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKa1,7.44,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-acetamidoethyl)-S-dioxide-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7598,CC(=O)NCCS(=O)C[C@H](N)C(=O)O,"InChI=1S/C7H14N2O4S/c1-5(10)9-2-3-14(13)4-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-,14?/m0/s1",pKa1,7.57,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-acetamidoethyl)-S-oxide-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7600,NCCSC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKaH1,8.22,20,"I=0.1(KNO3), “mixed” constants",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7600,NCCSC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa1,9.52,20,"I=0.1(KNO3), “mixed” constants",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7600,NCCSC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKaH1,8.37,20,"I=0.1(KNO3), “mixed” constants",,,E13,,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7600,NCCSC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa1,9.83,20,"I=0.1(KNO3), “mixed” constants",,,E13,,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7603,CCOC(=O)CCSC[C@H](N)C(=O)O,"InChI=1S/C8H15NO4S/c1-2-13-7(10)3-4-14-5-6(9)8(11)12/h6H,2-5,9H2,1H3,(H,11,12)/t6-/m0/s1",pKa1,8.65,30,"C=0.005M, I=0.3(KCl), ""mixed"" constant",E3bg,Uncertain,F16,,,"cysteine, S-carbethoxyethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7604,N[C@@H](CSCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa2,8.95,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7605,N[C@@H](CS(=O)(=O)CC(=O)O)C(=O)O,"InChI=1S/C5H9NO6S/c6-3(5(9)10)1-13(11,12)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa2,7.68,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-carboxymethyl-, S-dioxide-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7606,N[C@@H](CS(=O)CC(=O)O)C(=O)O,"InChI=1S/C5H9NO5S/c6-3(5(9)10)1-12(11)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-,12?/m0/s1",pKa2,7.9,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-carboxymethyl-, S-oxide-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7607,N#CCCSC[C@H](N)C(=O)O,"InChI=1S/C6H10N2O2S/c7-2-1-3-11-4-5(8)6(9)10/h5H,1,3-4,8H2,(H,9,10)/t5-/m0/s1",pKa1,8.6,30,"C=0.005M, I=0.3(KCl), ""mixed"" constant",E3bg,Uncertain,F16,,,"cysteine, S-cyanoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7608,NCC(=O)N[C@@H](CS)C(=O)O,"InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,8.01,30,"I=0.1 (KCl), ""mixed"" constants, 96% pure material",E3bg,Uncertain,L23,,,"L-Cysteine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7608,NCC(=O)N[C@@H](CS)C(=O)O,"InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,9.58,30,"I=0.1 (KCl), ""mixed"" constants, 96% pure material",E3bg,Uncertain,L23,,,"L-Cysteine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7608,NCC(=O)N[C@@H](CS)C(=O)O,"InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,9.46,30,From reaction with chloroacetamide,KIN,Uncertain,L23,,,"L-Cysteine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7609,N[C@@H](CSCCO)C(=O)O,"InChI=1S/C5H11NO3S/c6-4(5(8)9)3-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1",pKa1,8.64,20,"I=0.1(KNO3).""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-hydroxyethyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7610,CSC[C@H](N)C(=O)O,"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",pKa1,8.73,25,"I=0.1(KNO3), , concentration constant",E3bg,Approximate,L12,,,"L-Cysteine, S-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7610,CSC[C@H](N)C(=O)O,"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",pKa1,8.97,25,"I=0.004-1.0, extrapolation against I^(1/2)",E3bg,Approximate,W25,,,"L-Cysteine, S-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7611,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKa1,9.06,25,I=0.16(KNO3) f =0.75,E3bg,Approximate,C27,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7611,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKaH1,6.65,25,I=0.16(KNO3) f =0.75,E3bg,Approximate,C27,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7611,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKa1,9.05,30,"C=0.005M, I=03(KCl) ""mixed"" constants",E3bg,Uncertain,F16,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7611,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKaH1,6.53,30,"C=0.005M, I=03(KCl) ""mixed"" constants",E3bg,Uncertain,F16,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7612,COC(=O)[C@@H](N)CS,"InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1",pKaH1,6.65,25,Corrected from I=0.1(KCl); f=0.772,E3bg,Approximate,H27,,,Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7612,COC(=O)[C@@H](N)CS,"InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1",pKa1,9.04,25,Corrected from I=0.1(KCl); f=0.772,E3bg,Approximate,H27,,,Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7613,COC(=O)[C@@H](N)CSC,"InChI=1S/C5H11NO2S/c1-8-5(7)4(6)3-9-2/h4H,3,6H2,1-2H3/t4-/m0/s1",pKaH1,6.7,25,Corrected from I=0.1(KCl) ; f=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,S-methyl Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7613,COC(=O)[C@@H](N)CSC,"InChI=1S/C5H11NO2S/c1-8-5(7)4(6)3-9-2/h4H,3,6H2,1-2H3/t4-/m0/s1",pKaH1,6.39,37,Corrected from I=0.1(KCl) ; f=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,S-methyl Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7613,COC(=O)[C@@H](N)CSC,"InChI=1S/C5H11NO2S/c1-8-5(7)4(6)3-9-2/h4H,3,6H2,1-2H3/t4-/m0/s1",pKaH1,6.07,50,Corrected from I=0.1(KCl) ; f=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,S-methyl Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7614,NCC[C@H](N)C(=O)O,"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",pKaH2,1.87,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7614,NCC[C@H](N)C(=O)O,"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",pKaH1,8.31,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7614,NCC[C@H](N)C(=O)O,"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",pKa1,10.25,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7615,COC(=O)C(N)CCN,"InChI=1S/C5H12N2O2/c1-9-5(8)4(7)2-3-6/h4H,2-3,6-7H2,1H3",pKaH1,8.74,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,4-Diaminobutyric acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7615,COC(=O)C(N)CCN,"InChI=1S/C5H12N2O2/c1-9-5(8)4(7)2-3-6/h4H,2-3,6-7H2,1H3",pKaH2,6.23,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,4-Diaminobutyric acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7616,NC[C@H](N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1",pKaH2,1.59,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7616,NC[C@H](N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1",pKaH1,6.76,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7616,NC[C@H](N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1",pKa1,9.34,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7617,COC(=O)C(N)CN,"InChI=1S/C4H10N2O2/c1-8-4(7)3(6)2-5/h3H,2,5-6H2,1H3",pKaH1,8.33,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,3-Diaminopropionic acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7617,COC(=O)C(N)CN,"InChI=1S/C4H10N2O2/c1-8-4(7)3(6)2-5/h3H,2,5-6H2,1H3",pKaH2,4.86,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,3-Diaminopropionic acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7619,CCSCCC(N)C(=O)O,"InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)",pKa1,9.02,25,"I=0.1(KNO3), concentration constant",E3bg,Approximate,L12,,,DL-Ethionine-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7620,CCNc1ccccc1C(=O)O,"InChI=1S/C9H11NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)",pKaH1,1.85,22,C=0.002-0.005M; I=0.1 (KCl),E3bg,Uncertain,U2,,,2-Ethylaminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7620,CCNc1ccccc1C(=O)O,"InChI=1S/C9H11NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)",pKa1,5.75,22,C=0.002-0.005M; I=0.1 (KCl),E3bg,Uncertain,U2,,,2-Ethylaminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7623,NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C13H19N5O6/c14-4-10(19)17-9(3-7-5-15-6-16-7)12(22)18-8(13(23)24)1-2-11(20)21/h5-6,8-9H,1-4,14H2,(H,15,16)(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t8-,9-/m0/s1",pKa1,6.65,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S13,,,"L-Glutamic acid, glycyl-L-histidyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7627,N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C8H14N2O6/c9-4(3-11)7(14)10-5(8(15)16)1-2-6(12)13/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1",pKaH1,2.94,25,"I=0.15(KCl), C=0.002M, concentration constants",E3bg,Approximate,F13,,,"L-Glutamic acid, L-seryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7627,N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C8H14N2O6/c9-4(3-11)7(14)10-5(8(15)16)1-2-6(12)13/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1",pKa1,4.34,25,"I=0.15(KCl), C=0.002M, concentration constants",E3bg,Approximate,F13,,,"L-Glutamic acid, L-seryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7627,N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C8H14N2O6/c9-4(3-11)7(14)10-5(8(15)16)1-2-6(12)13/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1",pKa2,7.42,25,"I=0.15(KCl), C=0.002M, concentration constants",E3bg,Approximate,F13,,,"L-Glutamic acid, L-seryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7628,COC(=O)CC[C@H](N)C(=O)OC,"InChI=1S/C7H13NO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4,8H2,1-2H3/t5-/m0/s1",pKaH1,7.03,25,Corrected from I=0.1(KCl) ; f+=0.772,E3bg,Approximate,H26,,,Glutamic acid dimethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7630,NC(=O)CC[C@H](N)C(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.17,25,"I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,R13,,,Glutamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7630,NC(=O)CC[C@H](N)C(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",pKa1,9.01,25,"I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,R13,,,Glutamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7630,NC(=O)CC[C@H](N)C(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",pKaH1,9.34,15,C=0.01M,E3bg,Approximate,P17,,,Glutamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7632,CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O,"InChI=1S/C14H20N6O6/c1-8(21)16-4-11(22)17-5-12(23)20-10(2-9-3-15-7-19-9)14(26)18-6-13(24)25/h3,7,10H,2,4-6H2,1H3,(H,15,19)(H,16,21)(H,17,22)(H,18,26)(H,20,23)(H,24,25)/t10-/m0/s1",pKaH1,3.29,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,B105,,,"glycine, acetylglycylglycyl-L-histidyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7632,CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O,"InChI=1S/C14H20N6O6/c1-8(21)16-4-11(22)17-5-12(23)20-10(2-9-3-15-7-19-9)14(26)18-6-13(24)25/h3,7,10H,2,4-6H2,1H3,(H,15,19)(H,16,21)(H,17,22)(H,18,26)(H,20,23)(H,24,25)/t10-/m0/s1",pKa1,6.9,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,B105,,,"glycine, acetylglycylglycyl-L-histidyl-",['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7633,C[C@H](NCc1ccccc1)C(=O)NCC(=O)O,"InChI=1S/C12H16N2O3/c1-9(12(17)14-8-11(15)16)13-7-10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3,(H,14,17)(H,15,16)/t9-/m0/s1",pKaH1,3.28,25,"I=0.12(NaCl), , ""mixed"" constants",E,Approximate,S4,,,"glycine, N-benzylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7633,C[C@H](NCc1ccccc1)C(=O)NCC(=O)O,"InChI=1S/C12H16N2O3/c1-9(12(17)14-8-11(15)16)13-7-10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3,(H,14,17)(H,15,16)/t9-/m0/s1",pKa1,7.05,25,"I=0.12(NaCl), , ""mixed"" constants",E,Approximate,S4,,,"glycine, N-benzylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.753,0,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.6632,5,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.5777,10,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.4924,15,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.4133,20,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.3327,25,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.256,30,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.1819,35,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.1134,40,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.0421,45,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,7.9795,50,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,7.9097,55,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKaH1,1.81,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.27,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.7,0,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.35,20,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.2,37,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7635,COCCN(CCOC)CC(=O)O,"InChI=1S/C8H17NO4/c1-12-5-3-9(4-6-13-2)7-8(10)11/h3-7H2,1-2H3,(H,10,11)",pKaH1,1.89,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-bis(2-methoxyethyl) -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7635,COCCN(CCOC)CC(=O)O,"InChI=1S/C8H17NO4/c1-12-5-3-9(4-6-13-2)7-8(10)11/h3-7H2,1-2H3,(H,10,11)",pKa1,8.3,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-bis(2-methoxyethyl) -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7636,O=C(O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)OCc1ccccc1,"InChI=1S/C18H21N5O6/c24-15(8-21-18(28)29-10-12-4-2-1-3-5-12)23-14(6-13-7-19-11-22-13)17(27)20-9-16(25)26/h1-5,7,11,14H,6,8-10H2,(H,19,22)(H,20,27)(H,21,28)(H,23,24)(H,25,26)/t14-/m0/s1",pKaH1,6.7,25,I=0.1(KCl),E3bg,Uncertain,K33,,,"glycine, N-carbobenzoxyglycyl-L-histidyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7638,CN(CC(=O)O)C1CCCCC1,"InChI=1S/C9H17NO2/c1-10(7-9(11)12)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,11,12)",pKaH1,1.96,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N-cyclohexyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7638,CN(CC(=O)O)C1CCCCC1,"InChI=1S/C9H17NO2/c1-10(7-9(11)12)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,11,12)",pKa1,10.71,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N-cyclohexyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7639,CCN(CC)CC(=O)O,"InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)",pKaH1,1.97,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7639,CCN(CC)CC(=O)O,"InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)",pKa1,10.51,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7639,CCN(CC)CC(=O)O,"InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)",pKaH1,2.04,25,"I=0.1(KCl), ""mixed"" constants",E3bh,Approximate,I5,,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7639,CCN(CC)CC(=O)O,"InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)",pKa1,10.47,25,"I=0.1(KCl), ""mixed"" constants",E3bh,Approximate,I5,,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7640,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKaH1,2.06,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7640,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKa1,9.88,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7640,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKaH1,2.08,25,"I=0.1(KCl), ""mixed"" constants",E3bh,Approximate,I5,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7640,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKa1,9.8,25,"I=0.1(KCl), ""mixed"" constants",E3bh,Approximate,I5,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7641,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH2,8.04,30,"I=0.15 (KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,, Other measurements: K19,"glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7642,NCC(=O)N[C@@H](CS)C(=O)NCC(=O)O,"InChI=1S/C7H13N3O4S/c8-1-5(11)10-4(3-15)7(14)9-2-6(12)13/h4,15H,1-3,8H2,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1",pKaH1,7.82,30,"I=0.1 (KCl), , ""mixed"" constants",E3bg,Uncertain,L23,,,"glycine, glycyl-L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7642,NCC(=O)N[C@@H](CS)C(=O)NCC(=O)O,"InChI=1S/C7H13N3O4S/c8-1-5(11)10-4(3-15)7(14)9-2-6(12)13/h4,15H,1-3,8H2,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1",pKa1,9.04,30,"I=0.1 (KCl), , ""mixed"" constants",E3bg,Uncertain,L23,,,"glycine, glycyl-L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7643,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.3,25,"I=0.16, concentration constants",E3bg,Approximate,K26,, Other measurements: K19,"glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7643,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,7.96,25,"I=0.16, concentration constants",E3bg,Approximate,K26,, Other measurements: K19,"glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7643,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,7.79,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,, Other measurements: K19,"glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7644,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKaH1,3.25,25,"I=0.16, concentration constants",E3bg,Approximate,K26,, Other measurements: K19,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7644,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKa1,7.98,25,"I=0.16, concentration constants",E3bg,Approximate,K26,, Other measurements: K19,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7644,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKa1,7.63,30,"I=0.15(KCl), C=0.005M, ""mixed"" constants",E3bg,Approximate,F18,, Other measurements: K19,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7646,N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O,"InChI=1S/C8H12N4O3/c9-6(1-5-2-10-4-12-5)8(15)11-3-7(13)14/h2,4,6H,1,3,9H2,(H,10,12)(H,11,15)(H,13,14)/t6-/m0/s1",pKa1,5.96,25,"C=0.01-0.001M, I=0.1(KCl), concentration constants",E3bg,Approximate,S13,,,"glycine, L-histidyl-",['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7646,N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O,"InChI=1S/C8H12N4O3/c9-6(1-5-2-10-4-12-5)8(15)11-3-7(13)14/h2,4,6H,1,3,9H2,(H,10,12)(H,11,15)(H,13,14)/t6-/m0/s1",pKa2,7.82,25,"C=0.01-0.001M, I=0.1(KCl), concentration constants",E3bg,Approximate,S13,,,"glycine, L-histidyl-",['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7649,NCC(N)=O,"InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)",pKaH1,8.8,0,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,Glycine amide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7649,NCC(N)=O,"InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)",pKaH1,8.2,20,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,Glycine amide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7649,NCC(N)=O,"InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)",pKaH1,7.7,37,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,Glycine amide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7650,NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1,"InChI=1S/C21H26N6O5/c22-18(28)11-24-19(29)16(9-15-10-23-13-25-15)26-20(30)17-7-4-8-27(17)21(31)32-12-14-5-2-1-3-6-14/h1-3,5-6,10,13,16-17H,4,7-9,11-12H2,(H2,22,28)(H,23,25)(H,24,29)(H,26,30)/t16-,17-/m0/s1",pKaH1,6.42,25,"C=0.05M, as nitrate, I=0.11(NaNO3), ""mixed"" constant",E3bg,Approximate,K25,,,"glycine, amide, carbobenzoxy-L-prolyl-L-histidyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.69,25,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.4,37,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.09,50,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,8.38,0,"Concentration constant, average for I=0.01, 0.10(KBr)",E3bg,Approximate,W21,,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.72,25,"Average for results at I=0.05, 0.075, 0.10",E3bg,Approximate,W21,,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.41,35.5,I=0.1,E3bg,Approximate,W21,,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.25,41.95,I=0.1,E3bg,Approximate,W21,,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.1,49.45,I=0.1,E3bg,Approximate,W21,,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.84,20,Titration of hydrochloride,E3bg,Approximate,C29,Thermodynamic quantities are derived from the results,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.75,25,Titration of hydrochloride,E3bg,Approximate,C29,Thermodynamic quantities are derived from the results,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.65,30,Titration of hydrochloride,E3bg,Approximate,C29,Thermodynamic quantities are derived from the results,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.56,35,Titration of hydrochloride,E3bg,Approximate,C29,Thermodynamic quantities are derived from the results,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.48,40,Titration of hydrochloride,E3bg,Approximate,C29,Thermodynamic quantities are derived from the results,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.38,45,Titration of hydrochloride,E3bg,Approximate,C29,Thermodynamic quantities are derived from the results,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7653,CCOC(=O)CN(CC)CC,"InChI=1S/C8H17NO2/c1-4-9(5-2)7-8(10)11-6-3/h4-7H2,1-3H3",pKaH1,7.82,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, ethyl ester, N,N-diethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7654,COC(=O)CN,"InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3",pKaH1,7.66,25,Corrected from I=0.1(KCl); f+=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Glycine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7654,COC(=O)CN,"InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3",pKaH1,7.33,37,Corrected from I=0.1(KCl); f+=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Glycine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7654,COC(=O)CN,"InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3",pKaH1,7,50,Corrected from I=0.1(KCl); f+=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Glycine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7656,CCOC(=O)CNC(=O)CN,"InChI=1S/C6H12N2O3/c1-2-11-6(10)4-8-5(9)3-7/h2-4,7H2,1H3,(H,8,9)",pKaH1,7.76,25,Corrected from I=0.1(KCl); f+=0.772,E3bg,Approximate,H25,,,"glycine, glycyl-, ethyl ester-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7657,N=C(N)NOCC(=O)O,"InChI=1S/C3H7N3O3/c4-3(5)6-9-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)",pKaH1,2.68,23,C=0.05M,E3bg,Uncertain,B62,,,Guanidinyloxyacetic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+2, -perrin_supp7657,N=C(N)NOCC(=O)O,"InChI=1S/C3H7N3O3/c4-3(5)6-9-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)",pKa1,7.51,23,C=0.05M,E3bg,Uncertain,B62,,,Guanidinyloxyacetic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,23+2, -perrin_supp7658,N=C(N)NOCCCC(=O)O,"InChI=1S/C5H11N3O3/c6-5(7)8-11-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)",pKaH1,4.07,23,C=0.05M,E3bg,Uncertain,B62,,,γ-Guanidinyloxybutyric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+2, -perrin_supp7658,N=C(N)NOCCCC(=O)O,"InChI=1S/C5H11N3O3/c6-5(7)8-11-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)",pKa1,7.59,23,C=0.05M,E3bg,Uncertain,B62,,,γ-Guanidinyloxybutyric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,23+2, -perrin_supp7660,CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C12H17N5O5/c1-7(18)14-4-10(19)15-5-11(20)17-9(12(21)22)2-8-3-13-6-16-8/h3,6,9H,2,4-5H2,1H3,(H,13,16)(H,14,18)(H,15,19)(H,17,20)(H,21,22)/t9-/m0/s1",pKaH1,3.08,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,B105,,,"L-Histidine, acetylglycylglycyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7660,CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C12H17N5O5/c1-7(18)14-4-10(19)15-5-11(20)17-9(12(21)22)2-8-3-13-6-16-8/h3,6,9H,2,4-5H2,1H3,(H,13,16)(H,14,18)(H,15,19)(H,17,20)(H,21,22)/t9-/m0/s1",pKa1,7.18,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,B105,,,"L-Histidine, acetylglycylglycyl-",['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7664,N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O,"InChI=1S/C13H15N3O2/c14-12(13(17)18)6-11-8-16(9-15-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H,17,18)/t12-/m0/s1",pKaH2,1.96,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,"histidine, 1-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7664,N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O,"InChI=1S/C13H15N3O2/c14-12(13(17)18)6-11-8-16(9-15-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H,17,18)/t12-/m0/s1",pKaH1,5.36,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,"histidine, 1-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7664,N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O,"InChI=1S/C13H15N3O2/c14-12(13(17)18)6-11-8-16(9-15-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H,17,18)/t12-/m0/s1",pKa1,9.3,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,"histidine, 1-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7665,O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C17H20N4O5/c22-15(21-14(16(23)24)8-13-9-18-11-20-13)6-7-19-17(25)26-10-12-4-2-1-3-5-12/h1-5,9,11,14H,6-8,10H2,(H,18,20)(H,19,25)(H,21,22)(H,23,24)/t14-/m0/s1",pKaH1,2.69,25,I=0.02-0.1(KCl),E3bg,Approximate,P40,,,"L-Histidine, N-benzyloxycarbonyl-β-alanyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7665,O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C17H20N4O5/c22-15(21-14(16(23)24)8-13-9-18-11-20-13)6-7-19-17(25)26-10-12-4-2-1-3-5-12/h1-5,9,11,14H,6-8,10H2,(H,18,20)(H,19,25)(H,21,22)(H,23,24)/t14-/m0/s1",pKa1,6.964,25,I=0.02-0.1(KCl),E3bg,Approximate,P40,,,"L-Histidine, N-benzyloxycarbonyl-β-alanyl-",['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7672,NC(=O)C(N)Cc1c[nH]cn1,"InChI=1S/C6H10N4O/c7-5(6(8)11)1-4-2-9-3-10-4/h2-3,5H,1,7H2,(H2,8,11)(H,9,10)",pKaH1,7.53,25,"C=0.01-0.001M, I=0.1(KCl), concentration constants",E3bg,Approximate,S13,,,"DL-Histidine, amide-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7673,NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1,"InChI=1S/C13H16N4O/c14-12(13(15)18)6-11-8-17(9-16-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H2,15,18)/t12-/m0/s1",pKaH1,7.63,25,"C=0.01-0.001M, I=0.1 (KCl), f_H+=0.782, concentration constants",E3bg,Approximate,S15,,,"histidine, 1-benzyl- amide-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7673,NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1,"InChI=1S/C13H16N4O/c14-12(13(15)18)6-11-8-17(9-16-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H2,15,18)/t12-/m0/s1",pKaH2,4.9,25,"C=0.01-0.001M, I=0.1 (KCl), f_H+=0.782, concentration constants",E3bg,Approximate,S15,,,"histidine, 1-benzyl- amide-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7674,NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O,"InChI=1S/C10H16N6O3/c11-2-8(17)14-4-9(18)16-7(10(12)19)1-6-3-13-5-15-6/h3,5,7H,1-2,4,11H2,(H2,12,19)(H,13,15)(H,14,17)(H,16,18)/t7-/m0/s1",pKaH1,8.11,25,"C=0.01-0.001M, I=0.1(KCl), concentration constants",E3bg,Approximate,S13,,,"L-Histidine, amide, glycylglycyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7674,NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O,"InChI=1S/C10H16N6O3/c11-2-8(17)14-4-9(18)16-7(10(12)19)1-6-3-13-5-15-6/h3,5,7H,1-2,4,11H2,(H2,12,19)(H,13,15)(H,14,17)(H,16,18)/t7-/m0/s1",pKaH2,6.61,25,"C=0.01-0.001M, I=0.1(KCl), concentration constants",E3bg,Approximate,S13,,,"L-Histidine, amide, glycylglycyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7675,NNC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C6H11N5O/c7-5(6(12)11-8)1-4-2-9-3-10-4/h2-3,5H,1,7-8H2,(H,9,10)(H,11,12)/t5-/m0/s1",pKaH2,5.32,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,Histidine hydrazide,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7675,NNC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C6H11N5O/c7-5(6(12)11-8)1-4-2-9-3-10-4/h2-3,5H,1,7-8H2,(H,9,10)(H,11,12)/t5-/m0/s1",pKaH1,7.58,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,Histidine hydrazide,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7675,NNC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C6H11N5O/c7-5(6(12)11-8)1-4-2-9-3-10-4/h2-3,5H,1,7-8H2,(H,9,10)(H,11,12)/t5-/m0/s1",pKa1,11.12,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,Histidine hydrazide,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,7.23,25,"Corrected from I=0.1 (KCl), f+==0.772",E3bg,Approximate,H27,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.01,25,"Corrected from I=0.1 (KCl), f+==0.772",E3bg,Approximate,H27,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,7.82,0,Insufficient details,E3bg,Uncertain,A38,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.62,0,Insufficient details,E3bg,Uncertain,A38,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,7.32,25,Insufficient details,E3bg,Uncertain,A38,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.3,25,Insufficient details,E3bg,Uncertain,A38,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,6.94,45,Insufficient details,E3bg,Uncertain,A38,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.12,45,Insufficient details,E3bg,Uncertain,A38,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,8.02,0,I=0.25 (KCl),E3bg,Uncertain,A39,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.84,0,I=0.25 (KCl),E3bg,Uncertain,A39,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,7.58,15,I=0.25 (KCl),E3bg,Uncertain,A39,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.51,15,I=0.25 (KCl),E3bg,Uncertain,A39,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,7.34,25,I=0.25 (KCl),E3bg,Uncertain,A39,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.39,25,I=0.25 (KCl),E3bg,Uncertain,A39,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,7.06,40,I=0.25 (KCl),E3bg,Uncertain,A39,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.16,40,I=0.25 (KCl),E3bg,Uncertain,A39,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,7.3,25,I=0.16(KNO3). f_+ 0.75,E3bg,Approximate,C27,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.35,25,I=0.16(KNO3). f_+ 0.75,E3bg,Approximate,C27,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,7.6,25,"C=0.01-0.001M , I=0.1(KCl)",E3bg,Approximate,W7,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.39,25,"C=0.01-0.001M , I=0.1(KCl)",E3bg,Approximate,W7,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pK(imino),11.1,25,"C=0.01-0.001M , I=0.1(KCl)",E3bg,Approximate,W7,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,other,25 (assumed), -perrin_supp7680,O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1,"InChI=1S/C12H14N6O2/c19-11-9(1-7-3-13-5-15-7)17-12(20)10(18-11)2-8-4-14-6-16-8/h3-6,9-10H,1-2H2,(H,13,15)(H,14,16)(H,17,20)(H,18,19)/t9-,10-/m0/s1",pKaH1,6.77,25,"C=0.01-0.001M, I=0.1(KCl), concentration constants",E3bg,Approximate,S14,,,cyclo-Histidylhistidyl,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7680,O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1,"InChI=1S/C12H14N6O2/c19-11-9(1-7-3-13-5-15-7)17-12(20)10(18-11)2-8-4-14-6-16-8/h3-6,9-10H,1-2H2,(H,13,15)(H,14,16)(H,17,20)(H,18,19)/t9-,10-/m0/s1",pKaH2,5.61,25,"C=0.01-0.001M, I=0.1(KCl), concentration constants",E3bg,Approximate,S14,,,cyclo-Histidylhistidyl,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7683,NC(CCS)C(=O)O,"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)",pKa1,8.7,30,"C=0.005M, I=0.3(KCl), constants",E3bg,Uncertain,F16,,,DL-Homocysteine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7683,NC(CCS)C(=O)O,"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)",pKa2,10.46,30,"C=0.005M, I=0.3(KCl), constants",E3bg,Uncertain,F16,,,DL-Homocysteine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7686,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKaH1,2.84,25,"C=0.01-0.001M, I=0.1 (KCl), f_H+=0.782, concentration constants",E3bg,Approximate,S15,,,4(5)-Imidazolylacetic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7686,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKa1,7.46,25,"C=0.01-0.001M, I=0.1 (KCl), f_H+=0.782, concentration constants",E3bg,Approximate,S15,,,4(5)-Imidazolylacetic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7686,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKaH1,3.13,0,I=0.25(KCl),E3bg,Uncertain,A39,,,4(5)-Imidazolylacetic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7686,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKa1,7.86,0,I=0.25(KCl),E3bg,Uncertain,A39,,,4(5)-Imidazolylacetic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7686,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKaH1,3.15,15,I=0.25(KCl),E3bg,Uncertain,A39,,,4(5)-Imidazolylacetic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7686,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKa1,7.58,15,I=0.25(KCl),E3bg,Uncertain,A39,,,4(5)-Imidazolylacetic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7686,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKaH1,3.24,25,I=0.25(KCl),E3bg,Uncertain,A39,,,4(5)-Imidazolylacetic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7686,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKa1,7.4,25,I=0.25(KCl),E3bg,Uncertain,A39,,,4(5)-Imidazolylacetic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7686,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKaH1,3.25,40,I=0.25(KCl),E3bg,Uncertain,A39,,,4(5)-Imidazolylacetic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7686,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKa1,7.15,40,I=0.25(KCl),E3bg,Uncertain,A39,,,4(5)-Imidazolylacetic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7687,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,9.785,25,"Corrected from I=0.1(KCl), f+=0.772",E3bg,Approximate,H25,,,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7688,CC[C@@](C)(O)[C@H](N)C(=O)O,"InChI=1S/C6H13NO3/c1-3-6(2,10)4(7)5(8)9/h4,10H,3,7H2,1-2H3,(H,8,9)/t4-,6-/m1/s1",pKaH1,2.25,,,,,K6,,,"isoleucine, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7688,CC[C@@](C)(O)[C@H](N)C(=O)O,"InChI=1S/C6H13NO3/c1-3-6(2,10)4(7)5(8)9/h4,10H,3,7H2,1-2H3,(H,8,9)/t4-,6-/m1/s1",pKa1,9,,,,,K6,,,"isoleucine, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7690,CC[C@H](C)[C@H](N)C(=O)OC,"InChI=1S/C7H15NO2/c1-4-5(2)6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t5-,6-/m0/s1",pKaH1,7.542,25,"Corrected from I=0.1(KCl), f=0.772",E3bg,Approximate,H25,,,Isoleucine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7692,CC(C)C(O)[C@H](N)C(=O)O,"InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5?/m0/s1",pKaH1(threo),2.32,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7692,CC(C)C(O)[C@H](N)C(=O)O,"InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5?/m0/s1",pKaH2(threo),9.23,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7692,CC(C)C(O)[C@H](N)C(=O)O,"InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5?/m0/s1",pKaH1(erythro),2.64,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20 (assumed), -perrin_supp7692,CC(C)C(O)[C@H](N)C(=O)O,"InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5?/m0/s1",pKaH2(erythro),9.17,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20 (assumed), -perrin_supp7693,CC(C)C(O)[C@](C)(N)C(=O)O,"InChI=1S/C7H15NO3/c1-4(2)5(9)7(3,8)6(10)11/h4-5,9H,8H2,1-3H3,(H,10,11)/t5?,7-/m0/s1",pKaH1(threo),2.62,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7693,CC(C)C(O)[C@](C)(N)C(=O)O,"InChI=1S/C7H15NO3/c1-4(2)5(9)7(3,8)6(10)11/h4-5,9H,8H2,1-3H3,(H,10,11)/t5?,7-/m0/s1",pKaH2(threo),9.54,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7693,CC(C)C(O)[C@](C)(N)C(=O)O,"InChI=1S/C7H15NO3/c1-4(2)5(9)7(3,8)6(10)11/h4-5,9H,8H2,1-3H3,(H,10,11)/t5?,7-/m0/s1",pKaH1(erythro),2.47,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), -perrin_supp7693,CC(C)C(O)[C@](C)(N)C(=O)O,"InChI=1S/C7H15NO3/c1-4(2)5(9)7(3,8)6(10)11/h4-5,9H,8H2,1-3H3,(H,10,11)/t5?,7-/m0/s1",pKaH2(erythro),9.62,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), -perrin_supp7695,CCOC(=O)[C@@H](N)CC(C)C,"InChI=1S/C8H17NO2/c1-4-11-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3/t7-/m0/s1",pKaH1,7.66,25,Corrected from I=0.1(kc1); 0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Leucine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7695,CCOC(=O)[C@@H](N)CC(C)C,"InChI=1S/C8H17NO2/c1-4-11-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3/t7-/m0/s1",pKaH1,7.35,37,Corrected from I=0.1(kc1); 0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Leucine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7695,CCOC(=O)[C@@H](N)CC(C)C,"InChI=1S/C8H17NO2/c1-4-11-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3/t7-/m0/s1",pKaH1,7.06,50,Corrected from I=0.1(kc1); 0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Leucine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7696,COC(=O)[C@@H](N)CC(C)C,"InChI=1S/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t6-/m0/s1",pKaH1,7.62,25,"Corrected from I=0.11(KCl), f+= 0.772",E3bg,Approximate,H26,,,Leucine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7696,COC(=O)[C@@H](N)CC(C)C,"InChI=1S/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t6-/m0/s1",pKaH1,7.63,25,"C=0.007M, I=0.05(KNO3)",E3bg,Approximate,L7a,,,Leucine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7697,COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1,"InChI=1S/C13H22N4O3/c1-8(2)4-11(13(19)20-3)17-12(18)10(14)5-9-6-15-7-16-9/h6-8,10-11H,4-5,14H2,1-3H3,(H,15,16)(H,17,18)/t10-,11-/m0/s1",pKaH2,6.12,25,"C=0.01-0.001M, I=0.1 (KCl)",E3bg,Approximate,W7,,,L-Leucine methyl ester L-histidyl-,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7697,COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1,"InChI=1S/C13H22N4O3/c1-8(2)4-11(13(19)20-3)17-12(18)10(14)5-9-6-15-7-16-9/h6-8,10-11H,4-5,14H2,1-3H3,(H,15,16)(H,17,18)/t10-,11-/m0/s1",pKaH1,7.88,25,"C=0.01-0.001M, I=0.1 (KCl)",E3bg,Approximate,W7,,,L-Leucine methyl ester L-histidyl-,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7697,COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1,"InChI=1S/C13H22N4O3/c1-8(2)4-11(13(19)20-3)17-12(18)10(14)5-9-6-15-7-16-9/h6-8,10-11H,4-5,14H2,1-3H3,(H,15,16)(H,17,18)/t10-,11-/m0/s1",pKa1,11.6,25,"C=0.01-0.001M, I=0.1 (KCl)",E3bg,Approximate,W7,,,L-Leucine methyl ester L-histidyl-,['manual_no_smiles'],1,,perrin_supp,,A,, -perrin_supp7698,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,9.06,25,"I=0.1(NaClO4), f+=0.775",E3bg,Approximate,N27,,,Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7698,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,10.54,25,"I=0.1(NaClO4), f+=0.775",E3bg,Approximate,N27,,,Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7698,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,9.03,20,C=0.01M,E3bg,Approximate,P17,,,Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7698,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,9.03,20,C=0.01M,E3bg,Approximate,H31,,,Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7699,CC(=O)N[C@@H](CCCCN)C(=O)O,"InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",pKa1,10.53,20,"I=0.1, ""mixed"" constant",E3bg,Approximate,H31,,,"lysine, α-N-acetyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7700,CC(=O)NCCCC[C@H](N)C(=O)O,"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",pKa1,9.46,20,"I=0.1(KNO3)., ""mixed"" constant",E3bg,Approximate,H31,,,"lysine, omega-N-acetyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.13,10,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.73,10,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.125,25,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.28,25,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.125,30,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.15,30,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.12,40,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,8.92,40,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.04,25,"I=0.1(KNO3), concentration constant",E3bg,Approximate,L12,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.08,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.31,18,C=0.01M,E3bg,Approximate,P17,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7705,CSCCC(C)(N)C(=O)O,"InChI=1S/C6H13NO2S/c1-6(7,5(8)9)3-4-10-2/h3-4,7H2,1-2H3,(H,8,9)",pKaH1,9.45,30,"I=0.15 (KCl), constant",E3bg,Approximate,F18,,,"DL-Methionine, a-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7706,CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O,"InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1",pKaH1,7.4,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,"L-Methionine, L-methionyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7707,COC(=O)[C@@H](N)CCSC,"InChI=1S/C6H13NO2S/c1-9-6(8)5(7)3-4-10-2/h5H,3-4,7H2,1-2H3/t5-/m0/s1",pKaH1,7.09,25,Corrected from I=0.1 (KCl) ; f+= 0.772 contained traces of free acid,E3bg,Uncertain,H26,,,Methionine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7708,O=C(O)C#CCN1CCOCC1,"InChI=1S/C8H11NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h3-7H2,(H,10,11)",pKaH1,1.79,20,C=0.01M,E3bg,Approximate,J7,,,4-Morpholinobut-2-ynoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7708,O=C(O)C#CCN1CCOCC1,"InChI=1S/C8H11NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h3-7H2,(H,10,11)",pKa1,5.57,20,C=0.01M,E3bg,Approximate,J7,,,4-Morpholinobut-2-ynoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7710,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa1,9.879,25,Corrected from I=0.1(KCl); f+ - 0.772,E3bg,Approximate,H25,,,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7710,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa1,9.63,30,"DL-isomer, I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7710,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa1,9.92,18,C=0.01M,E3bg,Approximate,P17,,,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7712,CCCC(O)[C@H](N)C(=O)O,"InChI=1S/C6H13NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4?,5-/m0/s1",pKaH1(threo),2.37,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norleucine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7712,CCCC(O)[C@H](N)C(=O)O,"InChI=1S/C6H13NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4?,5-/m0/s1",pKaH2(threo),9.22,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norleucine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7712,CCCC(O)[C@H](N)C(=O)O,"InChI=1S/C6H13NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4?,5-/m0/s1",pKaH1(erythro),2.37,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norleucine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), -perrin_supp7712,CCCC(O)[C@H](N)C(=O)O,"InChI=1S/C6H13NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4?,5-/m0/s1",pKaH2(erythro),9.2,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norleucine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), -perrin_supp7713,CCCC[C@H](N)C(=O)OC,"InChI=1S/C7H15NO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5,8H2,1-2H3/t6-/m0/s1",pKaH1,7.682,25,Corrected from I=0.1 (KCl); f+= 0.772,E3bg,Approximate,H25,,,Norleucine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7714,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.869,25,Corrected from I=0.1M(KCl); f+=0.772,E3bg,Approximate,H25,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7714,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.87,19,C=0.01M,E3bg,Approximate,P17,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, -perrin_supp7716,CCC(O)[C@H](N)C(=O)O,"InChI=1S/C5H11NO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3?,4-/m0/s1",pKaH1(threo),2.32,20,"I=0.1 (KCl), C=0.001M, - ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norvaline,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7716,CCC(O)[C@H](N)C(=O)O,"InChI=1S/C5H11NO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3?,4-/m0/s1",pKaH2(threo),9.12,20,"I=0.1 (KCl), C=0.001M, - ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norvaline,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7716,CCC(O)[C@H](N)C(=O)O,"InChI=1S/C5H11NO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3?,4-/m0/s1",pKaH1(erythro),2.44,20,"I=0.1 (KCl), C=0.001M, - ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norvaline,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), -perrin_supp7716,CCC(O)[C@H](N)C(=O)O,"InChI=1S/C5H11NO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3?,4-/m0/s1",pKaH2(erythro),9.19,20,"I=0.1 (KCl), C=0.001M, - ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norvaline,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), -perrin_supp7717,CCC[C@H](N)C(=O)OC,"InChI=1S/C6H13NO2/c1-3-4-5(7)6(8)9-2/h5H,3-4,7H2,1-2H3/t5-/m0/s1",pKaH1,7.662,25,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H25,,,Norvaline methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7720,CSC(C)(C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2S/c1-6(2,10-3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1",pKaH2,8.48,22,"C=0.004M, I=0.1(KNO3) ""mixed"" constant",E3bg,Approximate,S59,,,"penicillamine, S-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7721,COC(=O)[C@@H](N)C(C)(C)S,"InChI=1S/C6H13NO2S/c1-6(2,10)4(7)5(8)9-3/h4,10H,7H2,1-3H3/t4-/m1/s1",pKaH1,6.3,22,"C=0.004M, I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,S59,,,Penicillamine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7721,COC(=O)[C@@H](N)C(C)(C)S,"InChI=1S/C6H13NO2S/c1-6(2,10)4(7)5(8)9-3/h4,10H,7H2,1-3H3/t4-/m1/s1",pKa1,9.17,22,"C=0.004M, I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,S59,,,Penicillamine methyl ester,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKa1,9,30,"I=0, C=0.005M, ""mixed"" constant",E3bg,Approximate,F17,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKaH1,2.28,0,(m) Low I,E3bg,Approximate,I11,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKa1,9.95,0,(m) Low I,E3bg,Approximate,I11,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKaH1,2.21,10,(m) Low I,E3bg,Approximate,I11,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKa1,9.66,10,(m) Low I,E3bg,Approximate,I11,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKaH1,2.2,20,(m) Low I,E3bg,Approximate,I11,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKa1,9.38,20,(m) Low I,E3bg,Approximate,I11,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKaH1,2.23,30,(m) Low I,E3bg,Approximate,I11,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKa1,9.15,30,(m) Low I,E3bg,Approximate,I11,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKaH1,2.2,40,(m) Low I,E3bg,Approximate,I11,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKa1,8.89,40,(m) Low I,E3bg,Approximate,I11,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKa1,9.33,20,C=0.01M,E3bg,Approximate,P17,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKaH1,2.14,10,C=0.01M,E3bg,Approximate,A36,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKa1,9.75,10,C=0.01M,E3bg,Approximate,A36,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKaH1,2.2,25,C=0.01M,E3bg,Approximate,A36,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKa1,9.31,25,C=0.01M,E3bg,Approximate,A36,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKaH1,2.21,40,C=0.01M,E3bg,Approximate,A36,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKa1,8.96,40,C=0.01M,E3bg,Approximate,A36,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7726,N#CCCNC(CC(=O)O)c1ccccc1,"InChI=1S/C12H14N2O2/c13-7-4-8-14-11(9-12(15)16)10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,8-9H2,(H,15,16)",pKaH1,6.6,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,"DL-β-Phenylalanine, N-cyanoethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7727,CC(C#N)CNC(CC(=O)O)c1ccccc1,"InChI=1S/C13H16N2O2/c1-10(8-14)9-15-12(7-13(16)17)11-5-3-2-4-6-11/h2-6,10,12,15H,7,9H2,1H3,(H,16,17)",pKaH1,6.35,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,"DL-β-Phenylalanine, N-2-cyanopropyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7728,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",pKaH1,9.03,20,C=0.01M,E3bg,Approximate,P17,,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7730,CC(=O)CCNC(CC(=O)O)c1ccccc1,"InChI=1S/C13H17NO3/c1-10(15)7-8-14-12(9-13(16)17)11-5-3-2-4-6-11/h2-6,12,14H,7-9H2,1H3,(H,16,17)",pKaH1,8.6,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,"DL-β-Phenylalanine, N-methylcarbonylethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7731,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1",pKaH1,2.218,25,Low values of I,E,,H14,,,"phenylalanine, α-methyl-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7732,CS(=O)(=O)CCNC(CC(=O)O)c1ccccc1,"InChI=1S/C12H17NO4S/c1-18(16,17)8-7-13-11(9-12(14)15)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H,14,15)",pKaH1,5.87,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,"DL-β-Phenylalanine, N-methylsulphonylethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7733,CC(C)(C)OC(=O)CC(N)c1ccccc1,"InChI=1S/C13H19NO2/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3",pKaH1,6.64,20,,E,,B55,,,DL-β-Phenylalanine t-butyl ester,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7734,CCOC(=O)C[C@@H](N)c1ccccc1,"InChI=1S/C11H15NO2/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10H,2,8,12H2,1H3/t10-/m1/s1",pKaH1,7.12,25,Corrected from I=0.1 (KCl) f+=0.772,E3bg,Approximate,B55,,,β-Phenylalanine ethyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7735,COC(=O)C[C@@H](N)c1ccccc1,"InChI=1S/C10H13NO2/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m1/s1",pKaH1,7.05,25,Corrected from I=0.1 (KCl) f+=0.772,E3bg,Approximate,H26,,,β-Phenylalanine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7735,COC(=O)C[C@@H](N)c1ccccc1,"InChI=1S/C10H13NO2/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m1/s1",pKaH1,6.73,37,Corrected from I=0.1 (KCl) f+=0.772,E3bg,Approximate,H26,,,β-Phenylalanine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7735,COC(=O)C[C@@H](N)c1ccccc1,"InChI=1S/C10H13NO2/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m1/s1",pKaH1,6.41,50,Corrected from I=0.1 (KCl) f+=0.772,E3bg,Approximate,H26,,,β-Phenylalanine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7735,COC(=O)C[C@@H](N)c1ccccc1,"InChI=1S/C10H13NO2/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m1/s1",pKaH1,7,25,"C=0.007M, I=0.05(KNO3)",E3bg,Approximate,L7b,,,β-Phenylalanine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7735,COC(=O)C[C@@H](N)c1ccccc1,"InChI=1S/C10H13NO2/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m1/s1",pKaH1,7.18,20,"C=0.007M, I=0.05(KNO3)",E,,B55,Thermodynamic quantities are derived from the results,,β-Phenylalanine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7736,O=C(O)[C@H](CO)Nc1ccccc1,"InChI=1S/C9H11NO3/c11-6-8(9(12)13)10-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H,12,13)/t8-/m0/s1",pKaH1(threo),2.13,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,Phenylserine,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, -perrin_supp7736,O=C(O)[C@H](CO)Nc1ccccc1,"InChI=1S/C9H11NO3/c11-6-8(9(12)13)10-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H,12,13)/t8-/m0/s1",pKaH2(threo),8.82,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,Phenylserine,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, -perrin_supp7736,O=C(O)[C@H](CO)Nc1ccccc1,"InChI=1S/C9H11NO3/c11-6-8(9(12)13)10-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H,12,13)/t8-/m0/s1",pKaH1(erythro),2.08,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,Phenylserine,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,20 (assumed), -perrin_supp7736,O=C(O)[C@H](CO)Nc1ccccc1,"InChI=1S/C9H11NO3/c11-6-8(9(12)13)10-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H,12,13)/t8-/m0/s1",pKaH2(erythro),8.86,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,Phenylserine,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,20 (assumed), -perrin_supp7736,O=C(O)[C@H](CO)Nc1ccccc1,"InChI=1S/C9H11NO3/c11-6-8(9(12)13)10-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H,12,13)/t8-/m0/s1",pKaH2,8.86,17,C=0.01M,E3bg,Approximate,P17,,,Phenylserine,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, -perrin_supp7737,O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1,"InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)",pKaH1,<3,,"C=0.1M, ""mixed"" constants",E3bg,Uncertain,G21,,,"Piperazine-N,N'-bis-(2-ethanesulphonic acid)","['chemaxon_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, -perrin_supp7737,O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1,"InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)",pKa1,7.02,0,"C=0.1M, ""mixed"" constants",E3bg,Approximate,G21,,,"Piperazine-N,N'-bis-(2-ethanesulphonic acid)","['chemaxon_name1', 'pubchem_name1']",2,,perrin_supp,,A,, -perrin_supp7737,O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1,"InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)",pKa1,6.82,20,"C=0.1M, ""mixed"" constants",E3bg,Approximate,G21,,,"Piperazine-N,N'-bis-(2-ethanesulphonic acid)","['chemaxon_name1', 'pubchem_name1']",2,,perrin_supp,,A,, -perrin_supp7737,O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1,"InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)",pKa1,6.7,37,"C=0.1M, ""mixed"" constants",E3bg,Approximate,G21,,,"Piperazine-N,N'-bis-(2-ethanesulphonic acid)","['chemaxon_name1', 'pubchem_name1']",2,,perrin_supp,,A,, -perrin_supp7738,O=C(O)C#CCN1CCNCC1,"InChI=1S/C8H12N2O2/c11-8(12)2-1-5-10-6-3-9-4-7-10/h9H,3-7H2,(H,11,12)",pKaH1,2.78,20,C=0.01M,E3bg,Approximate,J7,,,4-Piperazinobut-2-ynoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7738,O=C(O)C#CCN1CCNCC1,"InChI=1S/C8H12N2O2/c11-8(12)2-1-5-10-6-3-9-4-7-10/h9H,3-7H2,(H,11,12)",pKa1,9.28,20,C=0.01M,E3bg,Approximate,J7,,,4-Piperazinobut-2-ynoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7739,O=C(O)C1CCCCN1,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)",pKaH2,10.38,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,Piperidine-2-carboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7740,O=C(O)C#CCN1CCCCC1,"InChI=1S/C9H13NO2/c11-9(12)5-4-8-10-6-2-1-3-7-10/h1-3,6-8H2,(H,11,12)",pKaH1,1.78,20,C=0.01M,E3bg,Approximate,J7,,,Piperidinobut-2-ynoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7740,O=C(O)C#CCN1CCCCC1,"InChI=1S/C9H13NO2/c11-9(12)5-4-8-10-6-2-1-3-7-10/h1-3,6-8H2,(H,11,12)",pKa1,8.03,20,C=0.01M,E3bg,Approximate,J7,,,Piperidinobut-2-ynoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7741,O=C(O)Cc1ccccn1,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)",pKaH1,2.57,25,"I=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Approximate,S15,,,2-Pyridylacetic acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, -perrin_supp7741,O=C(O)Cc1ccccn1,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)",pKa1,5.68,25,"I=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Approximate,S15,,,2-Pyridylacetic acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,A,, -perrin_supp7742,O=C(O)C#CCN1CCCC1,"InChI=1S/C8H11NO2/c10-8(11)4-3-7-9-5-1-2-6-9/h1-2,5-7H2,(H,10,11)",pKaH1,1.76,20,C=0.01M,E3bg,Approximate,J7,,,4-Pyrrolidinobut-2-ynoic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7742,O=C(O)C#CCN1CCCC1,"InChI=1S/C8H11NO2/c10-8(11)4-3-7-9-5-1-2-6-9/h1-2,5-7H2,(H,10,11)",pKa1,8.25,20,C=0.01M,E3bg,Approximate,J7,,,4-Pyrrolidinobut-2-ynoic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7743,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKaH1,2.12,20,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7743,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.19,20,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7743,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKaH1,2.09,30,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7743,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.08,30,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7744,CN(CC(=O)O)C(=O)CNC(=O)CN,"InChI=1S/C7H13N3O4/c1-10(4-7(13)14)6(12)3-9-5(11)2-8/h2-4,8H2,1H3,(H,9,11)(H,13,14)",pKaH1,3.3,25,"I=0.16, concentration constants",E3bg,Uncertain,K26,,,"sarcosine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7744,CN(CC(=O)O)C(=O)CNC(=O)CN,"InChI=1S/C7H13N3O4/c1-10(4-7(13)14)6(12)3-9-5(11)2-8/h2-4,8H2,1H3,(H,9,11)(H,13,14)",pKa1,8.4,25,"I=0.16, concentration constants",E3bg,Uncertain,K26,,,"sarcosine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7745,N[C@@H](C[SeH])C(=O)O,"InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKaH1,2.01,not_stated,Extrapolation to C=0,"E3bg, O5",Uncertain,H47,,,Selenocysteine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7745,N[C@@H](C[SeH])C(=O)O,"InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa1,5.24,not_stated,Extrapolation to C=0,"E3bg, O5",Uncertain,H47,,,Selenocysteine,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7745,N[C@@H](C[SeH])C(=O)O,"InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa2,9.96,not_stated,Extrapolation to C=0,"E3bg, O5",Uncertain,H47,,,Selenocysteine,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7746,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.26,25,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7746,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,8.977,37,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7746,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,8.685,50,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7746,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.34,20,C=0.01M,E3bg,Approximate,P17,,,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7748,COC(=O)[C@@H](N)CO,"InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/t3-/m0/s1",pKaH1,7.03,25,Corrected from I=0.1(KCl); f+= 0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Serine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7748,COC(=O)[C@@H](N)CO,"InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/t3-/m0/s1",pKaH1,6.724,37,Corrected from I=0.1(KCl); f+= 0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Serine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7748,COC(=O)[C@@H](N)CO,"InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/t3-/m0/s1",pKaH1,6.412,50,Corrected from I=0.1(KCl); f+= 0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Serine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7748,COC(=O)[C@@H](N)CO,"InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/t3-/m0/s1",pKaH1,7.04,25,"C=0.007M, I=0.05(KNO3)",E3bg,Approximate,L7b,,,Serine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7749,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.21,20,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7749,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKa1,9.26,20,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7749,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.14,30,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7749,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKa1,9.01,30,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7749,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKa1,9.12,20,C=0.01M,E3bg,Approximate,P17,,,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7749,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.29,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7749,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKa1,9.16,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7750,C[C@@H](O)[C@](C)(N)C(=O)O,"InChI=1S/C5H11NO3/c1-3(7)5(2,6)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)/t3-,5+/m1/s1",pKaH1,2.33,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"threonine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7750,C[C@@H](O)[C@](C)(N)C(=O)O,"InChI=1S/C5H11NO3/c1-3(7)5(2,6)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)/t3-,5+/m1/s1",pKa1,9.58,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"threonine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp7751,Cc1ccc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1.Cl,"InChI=1S/C13H21N5O3S.ClH/c1-9-4-6-10(7-5-9)22(20,21)18-11(12(14)19)3-2-8-17-13(15)16;/h4-7,11,18H,2-3,8H2,1H3,(H2,14,19)(H4,15,16,17);1H/t11-;/m0./s1",pKaH1,9.5,30,Insufficient details,E3bg,Uncertain,W3a,,,N(α)-Tosyl-L-argininamide hydrochloride,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7751,Cc1ccc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1.Cl,"InChI=1S/C13H21N5O3S.ClH/c1-9-4-6-10(7-5-9)22(20,21)18-11(12(14)19)3-2-8-17-13(15)16;/h4-7,11,18H,2-3,8H2,1H3,(H2,14,19)(H4,15,16,17);1H/t11-;/m0./s1",pKaH1,9.6,30,Insufficient details,O,Uncertain,W3a,,,N(α)-Tosyl-L-argininamide hydrochloride,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7752,Br.Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(N)=O)cc1,"InChI=1S/C13H21N3O3S.BrH/c1-10-5-7-11(8-6-10)20(18,19)16-12(13(15)17)4-2-3-9-14;/h5-8,12,16H,2-4,9,14H2,1H3,(H2,15,17);1H/t12-;/m0./s1",pKaH(alpha-imino group),9.6,30,Insufficient details,E3bg,Uncertain,W3a,,,N(α)-Tosyl-L-lysinamide hydrobromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7752,Br.Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(N)=O)cc1,"InChI=1S/C13H21N3O3S.BrH/c1-10-5-7-11(8-6-10)20(18,19)16-12(13(15)17)4-2-3-9-14;/h5-8,12,16H,2-4,9,14H2,1H3,(H2,15,17);1H/t12-;/m0./s1",pKaH1,9.7,30,Insufficient details,O,Uncertain,W3a,,,N(α)-Tosyl-L-lysinamide hydrobromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7752,Br.Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(N)=O)cc1,"InChI=1S/C13H21N3O3S.BrH/c1-10-5-7-11(8-6-10)20(18,19)16-12(13(15)17)4-2-3-9-14;/h5-8,12,16H,2-4,9,14H2,1H3,(H2,15,17);1H/t12-;/m0./s1",pKaH(epsilon-imino group),10.7,30,Insufficient details,E3bg,Uncertain,W3a,,,N(α)-Tosyl-L-lysinamide hydrobromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7753,O=S(=O)(O)CCNC(CO)(CO)CO,"InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)",pKaH1,7.92,0,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,N-Tris(hydroxymethyl)methyl-2-aminoethanesulphonic acid,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7753,O=S(=O)(O)CCNC(CO)(CO)CO,"InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)",pKaH1,7.5,20,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,N-Tris(hydroxymethyl)methyl-2-aminoethanesulphonic acid,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7753,O=S(=O)(O)CCNC(CO)(CO)CO,"InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)",pKaH1,7.14,37,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,N-Tris(hydroxymethyl)methyl-2-aminoethanesulphonic acid,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7754,O=C(O)CNC(CO)(CO)CO,"InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)",pKaH1,~2.3,,"C=0.1M, ""mixed"" constants",E3bg,Uncertain,G21,,,N-Tris(hydroxymethyl)methylglycine,"['cirpy_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, -perrin_supp7754,O=C(O)CNC(CO)(CO)CO,"InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)",pKa1,8.6,0,"C=0.1M, ""mixed"" constants",E3bg,Uncertain,G21,,,N-Tris(hydroxymethyl)methylglycine,"['cirpy_name1', 'pubchem_name1']",2,,perrin_supp,,A,, -perrin_supp7754,O=C(O)CNC(CO)(CO)CO,"InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)",pKa1,8.15,20,"C=0.1M, ""mixed"" constants",E3bg,Uncertain,G21,,,N-Tris(hydroxymethyl)methylglycine,"['cirpy_name1', 'pubchem_name1']",2,,perrin_supp,,A,, -perrin_supp7754,O=C(O)CNC(CO)(CO)CO,"InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)",pKa1,7.8,37,"C=0.1M, ""mixed"" constants",E3bg,Uncertain,G21,,,N-Tris(hydroxymethyl)methylglycine,"['cirpy_name1', 'pubchem_name1']",2,,perrin_supp,,A,, -perrin_supp7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,9.57,20,C=0.01M,E3bg,Approximate,P17,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKaH1,2.46,2,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants",O5,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,10,2,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants",O5,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKaH1,2.46,25,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants",O5,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,9.41,25,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants",O5,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKaH1,2.46,44,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants",O5,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,8.89,44,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants",O5,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,9.4,25,"C=0.015M, I=0.1(KCl)",E3bg,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,8.9,44,"C=0.015M, I=0.1(KCl)",E3bg,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKaH2(indole),-6.23,not_stated,"C=3x10-4M. HI scale, in aq. H2SO4 solutions, protonation on indole ring",O6,Uncertain,A47,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7757,COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12,"InChI=1S/C12H14N2O2/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h2-5,7,10,14H,6,13H2,1H3/t10-/m0/s1",pKaH1,7.29,25,"Corrected from I=0.1(KCl), , f+=0.772, contained traces of free amino-acid",E3bg,Uncertain,H26,,,Tryptophan methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7759,C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1",pKaH1(LL),3.22,25,"I=0.1, LL-isomer",E3bg,Approximate,W18,,,"tyrosine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7759,C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1",pKaH2(LL),8.08,25,"I=0.1, LL-isomer",E3bg,Approximate,W18,,,"tyrosine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7759,C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1",pKaH3(LL),10.24,25,"I=0.1, LL-isomer",E3bg,Approximate,W18,,,"tyrosine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7760,N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C12H14N2O3/c13-6-1-7-14-11(12(16)17)8-9-2-4-10(15)5-3-9/h2-5,11,14-15H,1,7-8H2,(H,16,17)/t11-/m0/s1",pKaH1,6.5,30,"I=0.15 (KCl), C=0.0025M, ""mixed"" constant",E3bg,Uncertain,F15,,,"tyrosine, N-cyanoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7760,N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C12H14N2O3/c13-6-1-7-14-11(12(16)17)8-9-2-4-10(15)5-3-9/h2-5,11,14-15H,1,7-8H2,(H,16,17)/t11-/m0/s1",pK(phenol),9.95,30,pK of phenolic group,E3bg,Uncertain,F15,,,"tyrosine, N-cyanoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,30 (assumed), -perrin_supp7760,N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C12H14N2O3/c13-6-1-7-14-11(12(16)17)8-9-2-4-10(15)5-3-9/h2-5,11,14-15H,1,7-8H2,(H,16,17)/t11-/m0/s1",pK(phenol),10,30,pK of phenolic group,O5,Uncertain,F15,,,"tyrosine, N-cyanoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,30 (assumed), -perrin_supp7761,N#CCCN(CCC#N)[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H17N3O3/c16-7-1-9-18(10-2-8-17)14(15(20)21)11-12-3-5-13(19)6-4-12/h3-6,14,19H,1-2,9-11H2,(H,20,21)/t14-/m0/s1",pKaH1,4.13,30,"I=0.15 (KCl), C=0.0025M, ""mixed"" constant",E3bg,Uncertain,F15,,,"tyrosine, N,N-dicyanoethyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7761,N#CCCN(CCC#N)[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H17N3O3/c16-7-1-9-18(10-2-8-17)14(15(20)21)11-12-3-5-13(19)6-4-12/h3-6,14,19H,1-2,9-11H2,(H,20,21)/t14-/m0/s1",pK(phenol),10.02,30,pK of phenolic group,"O5, E3bg",Uncertain,F15,,,"tyrosine, N,N-dicyanoethyl-",['manual_inconsistent'],1,,perrin_supp,,other,30 (assumed), -perrin_supp7764,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13-/m0/s1",pKaH1(LL),3.46,25,"I=0.1, LL isomer",E3bg,Approximate,W18,,,"tyrosine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7764,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13-/m0/s1",pKaH2(LL),7.84,25,"I=0.1, LL isomer",E3bg,Approximate,W18,,,"tyrosine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7764,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13-/m0/s1",pKaH3(LL),10.09,25,"I=0.1, LL isomer",E3bg,Approximate,W18,,,"tyrosine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7765,COC(=O)[C@@H](N)Cc1ccc(O)cc1,"InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1",pKaH1,7.09,25,Corrected from I=0.1(KCl); f+= 0.772,E3bg,Approximate,H26,,,Tyrosine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7765,COC(=O)[C@@H](N)Cc1ccc(O)cc1,"InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1",pKa1,9.89,25,Corrected from I=0.1(KCl); f+= 0.772,E3bg,Approximate,H26,,,Tyrosine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7769,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.736,25,Corrected from I=0.1(KCl); f+* 0.772,E3bg,Approximate,H25,,,Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7770,CC(C)(O)[C@H](N)C(=O)O,"InChI=1S/C5H11NO3/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1",pKaH1,2.14,20,"I=0.1(KCl), C=0.001M, “mixed” constants",E3bg,Approximate,K38,,,"valine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7770,CC(C)(O)[C@H](N)C(=O)O,"InChI=1S/C5H11NO3/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1",pKa1,9.12,20,"I=0.1(KCl), C=0.001M, “mixed” constants",E3bg,Approximate,K38,,,"valine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7770,CC(C)(O)[C@H](N)C(=O)O,"InChI=1S/C5H11NO3/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1",pKaH1,2.1,,"I=0.1(KCl), C=0.001M, “mixed” constants",,,K6,,,"valine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7770,CC(C)(O)[C@H](N)C(=O)O,"InChI=1S/C5H11NO3/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1",pKa1,9.1,,"I=0.1(KCl), C=0.001M, “mixed” constants",,,K6,,,"valine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7771,CCOC(=O)[C@@H](N)C(C)C,"InChI=1S/C7H15NO2/c1-4-10-7(9)6(8)5(2)3/h5-6H,4,8H2,1-3H3/t6-/m0/s1",pKaH1,7.75,25,"C=0.007M, I=0.05(KNO3)",E3bg,Approximate,L7a,,,L-Valine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7772,COC(=O)[C@@H](N)C(C)C,"InChI=1S/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3/t5-/m0/s1",pKaH1,7.49,25,Corrected from I=0.1 (KCl); f_+0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Valine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7772,COC(=O)[C@@H](N)C(C)C,"InChI=1S/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3/t5-/m0/s1",pKaH1,7.16,37,Corrected from I=0.1 (KCl); f_+0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Valine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7772,COC(=O)[C@@H](N)C(C)C,"InChI=1S/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3/t5-/m0/s1",pKaH1,6.85,50,Corrected from I=0.1 (KCl); f_+0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Valine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7777,CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O,"InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1",pKaH1,2.3,25,C=0.01M,E3bg,Approximate,R6,, Other measurements: B34,6-Aminopenicillanic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7777,CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O,"InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1",pKa1,4.9,25,C=0.01M,E3bg,Approximate,R6,, Other measurements: B34,6-Aminopenicillanic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7778,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,"InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1",pKaH1,2.52,25,C=0.01M,E3bg,Approximate,R6,,,Ampicillin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7778,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,"InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1",pKa1,7.24,25,C=0.01M,E3bg,Approximate,R6,,,Ampicillin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp7782,CC1(C)SC(CNC(=O)Cc2ccccc2)NC1C(=O)O,"InChI=1S/C15H20N2O3S/c1-15(2)13(14(19)20)17-12(21-15)9-16-11(18)8-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3,(H,16,18)(H,19,20)",pKaH1,1.35,23,Insufficient details,,Uncertain,W24,,,Benzylpenilloic acid,"['cirpy_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7782,CC1(C)SC(CNC(=O)Cc2ccccc2)NC1C(=O)O,"InChI=1S/C15H20N2O3S/c1-15(2)13(14(19)20)17-12(21-15)9-16-11(18)8-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3,(H,16,18)(H,19,20)",pKa1,4.75,23,Insufficient details,,Uncertain,W24,,,Benzylpenilloic acid,"['cirpy_name1', 'manual_only_one']",2,,perrin_supp,,A,, -perrin_supp7785,Cc1ncc(C=O)c(CO)c1O,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3",pKaH1,4,25,0.1M citrate-phosphate buffers,O5,Uncertain,P41a,,,Isopyridoxal,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7792,COC1C(C=O)=C(CO)C=NC1C,"InChI=1S/C9H13NO3/c1-6-9(13-2)8(5-12)7(4-11)3-10-6/h3,5-6,9,11H,4H2,1-2H3",pKaH1,4.55,25,0.1M citrate-phosphate buffers,O5,Uncertain,P41a,,,"pyridoxal, 3-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7793,CC1C(O)=C(C=O)C(CO)=CN1C,"InChI=1S/C9H13NO3/c1-6-9(13)8(5-12)7(4-11)3-10(6)2/h3,5-6,11,13H,4H2,1-2H3",pKaH1,3.9,25,0.1M citrate-phosphate buffers,O5,Uncertain,P41a,,,"pyridoxal, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7795,COC1C(CN)=C(CO)C=NC1C,"InChI=1S/C9H16N2O2/c1-6-9(13-2)8(3-10)7(5-12)4-11-6/h4,6,9,12H,3,5,10H2,1-2H3",pKaH1,3.4,25,0.1M citrate-phosphate buffers,O5,Uncertain,P41a,,,"pyridoxamine, 3-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7796,CNCc1c(CO)cnc(C)c1O,"InChI=1S/C9H14N2O2/c1-6-9(13)8(4-10-2)7(5-12)3-11-6/h3,10,12-13H,4-5H2,1-2H3",pKaH1,2.95,25,0.1M citrate-phosphate buffers,O5,Uncertain,P41a,,,"pyridoxamine, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7799,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.52,20,Extrapolated to I=0,O5,Approximate,C21,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7799,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.55,25,I=0.1,,,S60,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7799,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1(excited),2.6,25,pK for first excited state,,,S60,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7799,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.66,not_stated,Using integrated spectral method,O5,Uncertain,G36,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7800,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,"InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1",pKaH1,3.79,20,I=1,O5,Uncertain,C21,,,"adenosine, 2'-deoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7800,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,"InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1",pKaH1,3.47,,I=1,O,,O4,,,"adenosine, 2'-deoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.08,25,I=o,E3bg,Approximate,C17,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,12.24,25,Thermometric titration method,E3bg,Approximate,C17,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.54,20,I=0,E3bg,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.24,20,"I=0.2(NaCl), ""mixed"" constant",O5,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.44,30,I=0,E3bg,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.16,30,"I=0.2, ""mixed' constant",O5,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.37,40,I=0,E3bg,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.1,40,"I=0.2, ""mixed"" constant",O5,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.29,50,I=0,E3bg,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4,50,"I=0.2, ""mixed"" constant",O5,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.22,25,I=0.1,O5,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.24,20,"I=0.20, ""practical"" constants",O5,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.16,30,"I=0.20, ""practical"" constants",O5,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.1,40,"I=0.20, ""practical"" constants",O5,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4,50,"I=0.20, ""practical"" constants",O5,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.54,20,I=0,E3bg,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.44,30,I=0,E3bg,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.37,40,I=0,E3bg,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.29,50,I=0,E3bg,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.29,10,I=0,E3bg,Approximate,C18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,3.92,40,I=0,E3bg,Approximate,C18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,13.1,10,Calorimetric titration method,E3bg,Uncertain,C18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,12.5,25,Calorimetric titration method,E3bg,Uncertain,C18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,12,40,Calorimetric titration method,E3bg,Uncertain,C18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.22,25,I=0.1,,,S60,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1(excited),6.86,25,pK for first excited state,,,S60,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.4,not_stated,Using integrated spectral method,O5,Uncertain,G36,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.17,20,Extrapolated to I=0,O5,Approximate,C21,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7802,CN(C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C11H17N3O5/c1-13(2)7-3-4-14(11(18)12-7)10-9(17)8(16)6(5-15)19-10/h3-4,6,8-10,15-17H,5H2,1-2H3/t6-,8-,9-,10-/m1/s1",pKaH1,3.62,,No details,,Uncertain,W12,,,"cytidine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7803,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F,"InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1",pKaH1,2.26,,No details,,Uncertain,W12,,,"cytidine, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7804,Cn1c(=N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,"InChI=1S/C10H15N3O5/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,11,14-16H,4H2,1H3/t5-,7-,8-,9-/m1/s1",pKaH1,8.73,not_stated,,O5,Uncertain,U1,,,"cytidine, 3-methyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.58,25,I=0,E3bg,Approximate,C17,,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKa1,12.15,25,Thermometric titration method,E3bg,Approximate,C17,,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.91,20,I=0,E3bg,Approximate,L18,,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.67,20,"I=0.2(NaCl), ""mixed"" constant",O5,Approximate,L18,,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.82,30,I=0,E3bg,Approximate,L18,,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.64,30,"I=0.2, ""mixed"" constant",O5,Approximate,L18,,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.72,40,I=0,E3bg,Approximate,L18,,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.54,40,"I=0.2 ""mixed"" constant",O5,Approximate,L18,,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.62,50,I=0,E3bg,Approximate,L18,,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.45,50,"I=0.2, ""mixed"" constant",O5,Approximate,L18,,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.79,10,I=0,E3bg,Approximate,C18,Thermodynamic quantities are derived from the results,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.42,40,I=0,E3bg,Approximate,C18,Thermodynamic quantities are derived from the results,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKa1,12.62,10,Calorimetric titration method,E3bg,Approximate,C18,Thermodynamic quantities are derived from the results,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKa1,11.68,40,Calorimetric titration method,E3bg,Approximate,C18,Thermodynamic quantities are derived from the results,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7806,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,2.23,15.3,"I=0.1 (HCl NaCl), C=3x10-4M. ""mixed"" constant",O5,Approximate,B113,,,Guanosine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7806,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,2.17,25.2,"I=0.1 (HCl NaCl), C=3x10-4M. ""mixed"" constant",O5,Approximate,B113,,,Guanosine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7806,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,2.12,35.2,"I=0.1 (HCl NaCl), C=3x10-4M. ""mixed"" constant",O5,Approximate,B113,,,Guanosine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7806,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,2.655,15.3,"in D2O, same conditions",O5,Approximate,B113,,,Guanosine,['manual_inconsistent'],1,,perrin_supp,,AH,,D2O -perrin_supp7806,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,2.59,25.2,"in D2O, same conditions",O5,Approximate,B113,,,Guanosine,['manual_inconsistent'],1,,perrin_supp,,AH,,D2O -perrin_supp7806,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,2.55,35.2,"in D2O, same conditions",O5,Approximate,B113,,,Guanosine,['manual_inconsistent'],1,,perrin_supp,,AH,,D2O -perrin_supp7806,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,1.6,25,I=0.1,,,S60,,,Guanosine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7806,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKa1,9.24,25,I=0.1,,,S60,,,Guanosine,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7806,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1(excited),3.07,25,pK values for first excited state,,,S60,,,Guanosine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp7806,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKa1(excited),7.77,25,pK values for first excited state,,,S60,,,Guanosine,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp7809,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O,"InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1",pKaH1,2.05,,No details,O,Uncertain,B104,,,Nebularine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7812,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",pKaH1,9.51,25,I=0.1,,,S60,,,Uridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7812,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",pKaH(excited),9.81,25,pK for first excited state,,,S60,,,Uridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7813,N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H15NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h3-6,8-12H,1-2,7H2/t3-,4+,5+,6+/m0/s1",pKaH1,8.81,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,2-Amino-2-deoxy-D-glucitol-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, -perrin_supp7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",pKaH1,7.68,23,"C=0.01M, I=0.01, approximately 55% alpha-anomer, 45% beta-anomer",E3dg,Approximate,I3,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,23+1, -perrin_supp7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",pKaH1,7.9,15,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",pKaH1,7.8,20,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",pKaH1,7.7,25,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",pKaH1,7.58,30,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",pKaH1,7.49,35,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",pKaH1,7.43,40,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",pKaH1,7.36,45,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",pKaH1,7.32,50,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7815,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pKaH1,7.67,23,"C=0.01M, I=0.01, approximately 59% alpha-anomer, 41% beta-anomer",E3dg,Approximate,I3,,,2-Amino-2-deoxy-D-glucopyranose-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, -perrin_supp7815,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pKaH1,7.47,30,"I=0.1(KNO3), C=0.001M, concentration constant",E3bg,Approximate,T7,,,2-Amino-2-deoxy-D-glucopyranose-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7816,OC[C@H]1NC(O)[C@H](O)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/t2-,3-,4+,5-,6?/m1/s1",pKaH1,5.32,23,"C=0.01M, I=0.01, approximately 60% alpha-anomer, 40% beta-anomer",E3dg,Approximate,I3,,,5-Amino-5-deoxy-D-glucopyranose-,['manual_no_smiles'],1,,perrin_supp,,AH,23+1, -perrin_supp7817,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1",pKaH1,7.42,23,"C=0.01M, I=0.01, approximately 38% alpha-anomer, 62% beta-anomer",E3dg,Approximate,I3,,,2-Amino-2-deoxy-D-mannopyranose-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, -perrin_supp7819,COc1ccc(CNC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,"InChI=1S/C14H21NO6/c1-20-9-4-2-8(3-5-9)6-15-14-13(19)12(18)11(17)10(7-16)21-14/h2-5,10-19H,6-7H2,1H3/t10-,11-,12+,13-,14?/m1/s1",pKaH1,1.02,25,C=10-4M taking pK of o-cresol red as 1.26. extrapolation to zero time4 1 26,O2,Uncertain,S40,,,N-p-Anisyl-D-glucosylamine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7820,OC[C@H]1OC(Nc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"InChI=1S/C12H16ClNO5/c13-6-1-3-7(4-2-6)14-12-11(18)10(17)9(16)8(5-15)19-12/h1-4,8-12,14-18H,5H2/t8-,9-,10+,11-,12?/m1/s1",pKaH1,-0.26,25,"C=10-4M; taking pK of diphenylamine as 0.89,.extrapolation to zero time",O2,Uncertain,S40,,,N-p-Chlorophenyl-D-glucosylamine-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7821,OC[C@H]1OC(Nc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"InChI=1S/C12H16FNO5/c13-6-1-3-7(4-2-6)14-12-11(18)10(17)9(16)8(5-15)19-12/h1-4,8-12,14-18H,5H2/t8-,9-,10+,11-,12?/m1/s1",pKaH1,0.36,25,"C=10-4M; taking pK of diphenylamine as 0.89, extrapolation to zero time",O2,Uncertain,S40,,,N-p-Fluorophenyl-D-glucosylamine-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7822,N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"InChI=1S/C6H13NO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1",pKaH1,5.57,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,β-D-Glucopyranosylamine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, -perrin_supp7825,N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/t2-,3-,4+,5+,6-/m1/s1",pKaH1,5.35,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,β-D-Mannopyranosylamine-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, -perrin_supp7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1",pKaH1,7.5,15,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,KCl -perrin_supp7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1",pKaH1,7.42,20,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,KCl -perrin_supp7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1",pKaH1,7.28,25,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,KCl -perrin_supp7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1",pKaH1,7.21,30,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,KCl -perrin_supp7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1",pKaH1,7.1,35,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,KCl -perrin_supp7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1",pKaH1,6.99,40,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,KCl -perrin_supp7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1",pKaH1,6.89,45,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,KCl -perrin_supp7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1",pKaH1,6.75,50,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,KCl -perrin_supp7827,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](NC(C)=O)[C@H]1O,"InChI=1S/C9H18N2O5/c1-4(12)11-6-7(13)5(3-10)16-9(15-2)8(6)14/h5-9,13-14H,3,10H2,1-2H3,(H,11,12)/t5-,6+,7-,8-,9+/m1/s1",pKaH1,8.84,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,"Methyl 3-acetamido-6-amino-3,6-dideoxy-α-D-glucopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, -perrin_supp7842,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N,"InChI=1S/C7H15NO5/c1-12-7-4(8)6(11)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4-,5-,6-,7+/m1/s1",pKaH1,7.54,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,Methyl 2-amino-2-deoxy-α-D-glucopyranoside,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, -perrin_supp7843,CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N,"InChI=1S/C7H15NO5/c1-12-7-4(8)6(11)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4-,5-,6-,7-/m1/s1",pKaH1,7.23,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,Methyl 2-amino-2-deoxy-β-D-glucopyranoside,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, -perrin_supp7843,CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N,"InChI=1S/C7H15NO5/c1-12-7-4(8)6(11)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4-,5-,6-,7-/m1/s1",pKaH1,7.15,30,"C=0.001M, concentration constant",E3bg,Approximate,T7,,,Methyl 2-amino-2-deoxy-β-D-glucopyranoside,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7844,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,"InChI=1S/C7H15NO5/c1-12-7-6(11)4(8)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4+,5-,6-,7+/m1/s1",pKaH1,7.82,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,Methyl 3-amino-3-deoxy-α-D-glucopyranoside,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, -perrin_supp7845,CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]1O,"InChI=1S/C7H15NO5/c1-12-7-6(11)4(8)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4+,5-,6-,7-/m0/s1",pKaH1,7.58,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,Methyl 3-amino-3-deoxy-β-L-glucopyranoside,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, -perrin_supp7846,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O,"InChI=1S/C7H15NO5/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4-,5+,6-,7+/m1/s1",pKaH1,8.86,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,Methyl 6-amino-6-deoxy-α-D-glucopyranoside,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, -perrin_supp7847,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@@H]1O,"InChI=1S/C7H15NO5/c1-12-7-6(11)4(8)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4+,5-,6+,7+/m1/s1",pKaH1,8.06,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,Methyl 3-amino-3-deoxy-α-D-mannopyranoside,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, -perrin_supp7852,CO[C@H]1O[C@H](CN)[C@@H](O)[C@@H](N)[C@@H]1O,"InChI=1S/C7H16N2O4/c1-12-7-6(11)4(9)5(10)3(2-8)13-7/h3-7,10-11H,2,8-9H2,1H3/t3-,4-,5-,6+,7+/m1/s1",pKaH1,8.84,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-altropyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, -perrin_supp7852,CO[C@H]1O[C@H](CN)[C@@H](O)[C@@H](N)[C@@H]1O,"InChI=1S/C7H16N2O4/c1-12-7-6(11)4(9)5(10)3(2-8)13-7/h3-7,10-11H,2,8-9H2,1H3/t3-,4-,5-,6+,7+/m1/s1",pKaH2,7.35,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-altropyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, -perrin_supp7853,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@H]1O,"InChI=1S/C7H16N2O4/c1-12-7-6(11)4(9)5(10)3(2-8)13-7/h3-7,10-11H,2,8-9H2,1H3/t3-,4+,5-,6-,7+/m1/s1",pKaH1,8.97,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-glucopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, -perrin_supp7853,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@H]1O,"InChI=1S/C7H16N2O4/c1-12-7-6(11)4(9)5(10)3(2-8)13-7/h3-7,10-11H,2,8-9H2,1H3/t3-,4+,5-,6-,7+/m1/s1",pKaH2,7.28,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-glucopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, -perrin_supp7855,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@@H]1O,"InChI=1S/C7H16N2O4/c1-12-7-6(11)4(9)5(10)3(2-8)13-7/h3-7,10-11H,2,8-9H2,1H3/t3-,4+,5-,6+,7+/m1/s1",pKaH1,8.95,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-mannopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, -perrin_supp7855,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@@H]1O,"InChI=1S/C7H16N2O4/c1-12-7-6(11)4(9)5(10)3(2-8)13-7/h3-7,10-11H,2,8-9H2,1H3/t3-,4+,5-,6+,7+/m1/s1",pKaH2,7.42,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-mannopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, -perrin_supp7856,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1",pKb,4.83,22,,E,Uncertain,B3,,,Methylglucamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,B,, -perrin_supp7857,CO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1N,"InChI=1S/C7H15NO5/c1-12-6-4(8)7(11)13-3(2-9)5(6)10/h3-7,9-11H,2,8H2,1H3/t3-,4-,5-,6-,7?/m1/s1",pKaH1,7.1,30,"I=0.1(KNO3), C=0.001M, concentration constant",E3bg,Approximate,T7,,,3-O-Methyl-D-glucosamine-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7858,OC[C@H]1OC(Nc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,"InChI=1S/C12H17NO5/c14-6-8-9(15)10(16)11(17)12(18-8)13-7-4-2-1-3-5-7/h1-5,8-17H,6H2/t8-,9-,10+,11-,12?/m1/s1",pKaH1,0.42,25,C=10-4M taking pK of diphenylamine as 0.89; extrapolation to zero time,O2,Uncertain,S40,,,N-Phenyl-D-glucosylamine,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, -perrin_supp7859,Cc1cccc(NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,"InChI=1S/C13H19NO5/c1-7-3-2-4-8(5-7)14-13-12(18)11(17)10(16)9(6-15)19-13/h2-5,9-18H,6H2,1H3/t9-,10-,11+,12-,13?/m1/s1",pKaH1,0.33,25,C=10-4M; taking pK of diphenylamine as 0.89; extrapolation to zero time,O2,Uncertain,S40,,,N-m-Tolyl-D-glucosylamine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7860,Cc1ccc(NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,"InChI=1S/C13H19NO5/c1-7-2-4-8(5-3-7)14-13-12(18)11(17)10(16)9(6-15)19-13/h2-5,9-18H,6H2,1H3/t9-,10-,11+,12-,13?/m1/s1",pKaH1,0.87,25,C=10-4M; taking pK of diphenylamine as 0.89; extrapolation to zero time,O2,Uncertain,S40,,,N-p-Tolyl-p-glucosylamine,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7861,COC[C@H]1OC(O)[C@H](N)[C@@H](OC)[C@@H]1OC,"InChI=1S/C9H19NO5/c1-12-4-5-7(13-2)8(14-3)6(10)9(11)15-5/h5-9,11H,4,10H2,1-3H3/t5-,6-,7-,8-,9?/m1/s1",pKaH1,6.92,30,"I=0.1(KNO3), C=0.001M, concentration constant",E3bg,Approximate,T7,,,"3,4,6-Tri-O-methyl-D-glucosamine-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7863,CC(N)=O,"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",pKaH1,-1.4,30,"Ho scale, aq. H2SO4 solutions",RAMAN,Uncertain,D9,,,Acetamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,~30,H2SO4 -perrin_supp7864,CC(C)=O,InChI=1S/C3H6O/c1-3(2)4/h1-2H3,pKaH1,-7.2,,,Raman spetra,Uncertain,D9,," Other measurements: H10, H11, W10, N1",Acetone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7864,CC(C)=O,InChI=1S/C3H6O/c1-3(2)4/h1-2H3,pKaH1,-7.2,,,NMR spectra,Uncertain,D9,," Other measurements: H10, H11, W10, N1",Acetone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7865,CC(=O)c1ccccc1,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",pKaH1,-7.82,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7865,CC(=O)c1ccccc1,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",pKaH1,-7.99,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7865,CC(=O)c1ccccc1,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",pKaH1,-4.12,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7865,CC(=O)c1ccccc1,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",pKaH1,-6.4,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,Y8,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7865,CC(=O)c1ccccc1,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",pKaH1,-6.04,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7865,CC(=O)c1ccccc1,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",pKaH1,-6.51,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7866,CC(=O)c1ccc(F)cc1,"InChI=1S/C8H7FO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3",pKaH1,-6.2,,"19F probe, aq. H2SO4 solutions, Ho scale",NMR,Uncertain,T2,,,"acetophenone, p-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7867,CC(=O)c1ccc(C)cc1,"InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3",pKaH1,-3.61,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,"acetophenone, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7868,CC(=O)c1cccc2ccccc12,"InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3",pKaH1,-5.09,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,1-Acetylnaphthalene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7868,CC(=O)c1cccc2ccccc12,"InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3",pKaH1,-5.41,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,1-Acetylnaphthalene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7868,CC(=O)c1cccc2ccccc12,"InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3",pKaH1,-5.65,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,1-Acetylnaphthalene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7869,CC(=O)c1ccc2ccccc2c1,"InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3",pKaH1,-5.71,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,2-Acetylnaphthalene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7869,CC(=O)c1ccc2ccccc2c1,"InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3",pKaH1,-6.04,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,2-Acetylnaphthalene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7871,C=CC(=O)O,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",pKaH1,-4.41,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,Acrylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7871,C=CC(=O)O,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",pKaH1,-7.55,22,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,S44,,,Acrylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,22+2,H2SO4 -perrin_supp7876,CCC(C)(C)O,"InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3",pKaH1,-2.32,,"Ho value at half-ionization, aq. H2SO4 solutions",DISTRIB.,Uncertain,A48,,,"t-Amyl, alcohol-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7877,COc1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3",pKaH1,-10.01,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,Y8,,,"anisole, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7878,O=Cc1cccc2cc3ccccc3cc12,InChI=1S/C15H10O/c16-10-14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14/h1-10H,pKaH1,-5.71,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,1-Anthraldehyde,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7879,O=Cc1c2ccccc2cc2ccccc12,InChI=1S/C15H10O/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-10H,pKaH1,-4.81,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,9-Anthraldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7880,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,-3.92,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,Anthranilic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7886,c1ccc2cccc-2cc1,InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H,pKaH1,-0.92,25,In aq. HClO4 solutions,O6,Uncertain,L33,,,Azulene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,25+2,HClO4 -perrin_supp7886,c1ccc2cccc-2cc1,InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H,pKaH1,-1.7,25,Extrapolated to I=0,O6,Uncertain,L33,,,Azulene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,25+2 (assumed), -perrin_supp7886,c1ccc2cccc-2cc1,InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H,pKaH1,-1.65,25,"In aq. H2SO4 solutions, HM scale",O6,Uncertain,R18,,,Azulene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7887,O=C(O)c1ccc2cccccc1-2,"InChI=1S/C11H8O2/c12-11(13)10-7-6-8-4-2-1-3-5-9(8)10/h1-7H,(H,12,13)",pKaH1,-3.5,25,In aq. HClO4 solutions,O6,Uncertain,L33,,,"azulene, 1-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 -perrin_supp7888,Clc1ccc2cccccc1-2,InChI=1S/C10H7Cl/c11-10-7-6-8-4-2-1-3-5-9(8)10/h1-7H,pKaH1,-1.8,25,In aq. HClO4 solutions,O6,Uncertain,L33,,,"azulene, 1-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,25+2,HClO4 -perrin_supp7888,Clc1ccc2cccccc1-2,InChI=1S/C10H7Cl/c11-10-7-6-8-4-2-1-3-5-9(8)10/h1-7H,pKaH1,-3.4,25,Extrapolated to I=0,O6,Uncertain,L33,,,"azulene, 1-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,25+2 (assumed), -perrin_supp7888,Clc1ccc2cccccc1-2,InChI=1S/C10H7Cl/c11-10-7-6-8-4-2-1-3-5-9(8)10/h1-7H,pKaH1,-3.05,25,"In aq. H2SO4 solutions, HM scale",O6,Uncertain,R18,,,"azulene, 1-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7889,N#Cc1ccc2cccccc1-2,InChI=1S/C11H7N/c12-8-10-7-6-9-4-2-1-3-5-11(9)10/h1-7H,pKaH1,-4.59,25,In aq. HClO4 solutions,O6,Uncertain,L33,,,"azulene, 1-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+2,HClO4 -perrin_supp7889,N#Cc1ccc2cccccc1-2,InChI=1S/C11H7N/c12-8-10-7-6-9-4-2-1-3-5-11(9)10/h1-7H,pKaH1,-6.8,25,Extrapolated to I=0,O6,Uncertain,L33,,,"azulene, 1-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+2 (assumed), -perrin_supp7889,N#Cc1ccc2cccccc1-2,InChI=1S/C11H7N/c12-8-10-7-6-9-4-2-1-3-5-11(9)10/h1-7H,pKaH1,-6.35,25,"In aq. H2SO4 solutions, HM scale",O6,Uncertain,R18,,,"azulene, 1-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7890,Clc1cc(Cl)c2cccccc1-2,InChI=1S/C10H6Cl2/c11-9-6-10(12)8-5-3-1-2-4-7(8)9/h1-6H,pKaH1,-5.43,25,"In aq. H2SO4 solutions, HM scale",O6,Uncertain,R18,,,"azulene, 1,3-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7891,CN(C)c1ccc(Cc2ccc3cccccc2-3)cc1,"InChI=1S/C19H19N/c1-20(2)18-12-8-15(9-13-18)14-17-11-10-16-6-4-3-5-7-19(16)17/h3-13H,14H2,1-2H3",pKaH1,-0.86,25,In aq. HClO4 solutions,O6,Uncertain,L33,,,"azulene, 1-(p-dimethylaminobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+2,HClO4 -perrin_supp7891,CN(C)c1ccc(Cc2ccc3cccccc2-3)cc1,"InChI=1S/C19H19N/c1-20(2)18-12-8-15(9-13-18)14-17-11-10-16-6-4-3-5-7-19(16)17/h3-13H,14H2,1-2H3",pKaH1,-1.7,25,Extrapolated to I=0,O6,Uncertain,L33,,,"azulene, 1-(p-dimethylaminobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+2 (assumed), -perrin_supp7892,O=Cc1ccc2cccccc1-2,InChI=1S/C11H8O/c12-8-10-7-6-9-4-2-1-3-5-11(9)10/h1-8H,pKaH1,-1.12,25,In aq. HClO4 solutions,O6,Uncertain,L33,,,"azulene, 1-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+2,HClO4 -perrin_supp7892,O=Cc1ccc2cccccc1-2,InChI=1S/C11H8O/c12-8-10-7-6-9-4-2-1-3-5-11(9)10/h1-8H,pKaH1,-1,,Insufficient details,O,Uncertain,K18a,,,"azulene, 1-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7893,Cc1ccc2cccccc1-2,"InChI=1S/C11H10/c1-9-7-8-10-5-3-2-4-6-11(9)10/h2-8H,1H3",pKaH1,-0.36,25,"In aq., solutions",O6,Uncertain,L33,,,"azulene, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+2, -perrin_supp7893,Cc1ccc2cccccc1-2,"InChI=1S/C11H10/c1-9-7-8-10-5-3-2-4-6-11(9)10/h2-8H,1H3",pKaH1,-0.83,25,Extrapolated to I=0,O6,Uncertain,L33,,,"azulene, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+2 (assumed), -perrin_supp7893,Cc1ccc2cccccc1-2,"InChI=1S/C11H10/c1-9-7-8-10-5-3-2-4-6-11(9)10/h2-8H,1H3",pKaH1,-1.1,25,"In aq. H2SO4 solutions, HM scale",O6,Uncertain,R18,,,"azulene, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7894,O=[N+]([O-])c1ccc2cccccc1-2,InChI=1S/C10H7NO2/c12-11(13)10-7-6-8-4-2-1-3-5-9(8)10/h1-7H,pKaH1,-4.68,25,In aqueous perchloric acid solutions,O6,Uncertain,L33,,,"azulene, 1-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+2,perchloric acid -perrin_supp7895,Cc1cc(C)c2cccc-2c(C)c1,"InChI=1S/C13H14/c1-9-7-10(2)12-5-4-6-13(12)11(3)8-9/h4-8H,1-3H3",pKaH1,0.63,25,"In aq. H2SO4 solutions, HM scale",O6,Uncertain,R18,,,"azulene, 4,6,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7896,Cc1cc(C)c2ccc([N+](=O)[O-])c-2c(C)c1,"InChI=1S/C13H13NO2/c1-8-6-9(2)11-4-5-12(14(15)16)13(11)10(3)7-8/h4-7H,1-3H3",pKaH1,-2.26,25,In aq. HClO4 solutions,O6,Uncertain,L33,,,"azulene, 4,6,8-trimethyl-1-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+2,HClO4 -perrin_supp7897,O=Cc1ccccc1,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,pKaH1,-6.87,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Benzaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7897,O=Cc1ccccc1,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,pKaH1,-6.63,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Benzaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7897,O=Cc1ccccc1,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,pKaH1,-4.87,,"HA scale, in aq. H2SO4 solutions",O6,Uncertain,Z2,,,Benzaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7897,O=Cc1ccccc1,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,pKaH1,-7.43,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,Y8,,,Benzaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7897,O=Cc1ccccc1,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,pKaH1,-6.99,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,Benzaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7898,COc1ccc(C=O)cc1,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",pKaH1,-4.28,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,"benzaldehyde, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7898,COc1ccc(C=O)cc1,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",pKaH1,-4.84,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,"benzaldehyde, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7899,Cc1ccc(C=O)cc1,"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3",pKaH1,-4.18,,"HA scale, aq. solutions",O6,Uncertain,Z2,,,"benzaldehyde, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7900,COc1cc(OC)c(C=O)c(OC)c1,"InChI=1S/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3",pKaH1,-2.1,,"Ho scale, t=0, aq. HClO4 solutions",O6,Uncertain,B114,,,"benzaldehyde, 2,4,6-trimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 -perrin_supp7900,COc1cc(OC)c(C=O)c(OC)c1,"InChI=1S/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3",pKaH1,-2.19,,"Ho scale, t=0, aq. HCl solutions",O6,Uncertain,B114,,,"benzaldehyde, 2,4,6-trimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl -perrin_supp7900,COc1cc(OC)c(C=O)c(OC)c1,"InChI=1S/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3",pKaH1,-2.06,,"Ho scale, t=0, aq. HBr solutions",O6,Uncertain,B114,,,"benzaldehyde, 2,4,6-trimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HBr -perrin_supp7901,NC(=O)c1ccccc1,"InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)",pKaH1,-2.15,,In aq. HClO4 solutions,O6,Uncertain,M20,," For values of N-substituted benzamides in aqueous H2SO4 see ref. F2 - - Other measurements: Y8, K16",Benzamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 -perrin_supp7902,NC(=O)c1cccc(Br)c1,"InChI=1S/C7H6BrNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)",pKaH1,-2.55,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K16,,,"benzamide, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7903,NC(=O)c1ccc(Br)cc1,"InChI=1S/C7H6BrNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)",pKaH1,-2.15,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K16,,,"benzamide, 4-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7904,NC(=O)c1ccc(Cl)cc1,"InChI=1S/C7H6ClNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)",pKaH1,-2.3,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K16,,,"benzamide, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7905,NC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl,"InChI=1S/C7H3Cl2N3O5/c8-4-2(7(10)13)1-3(11(14)15)5(9)6(4)12(16)17/h1H,(H2,10,13)",pKaH1,-3.73,25,"In aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,"benzamide, 2,4-dichloro-3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7905,NC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl,"InChI=1S/C7H3Cl2N3O5/c8-4-2(7(10)13)1-3(11(14)15)5(9)6(4)12(16)17/h1H,(H2,10,13)",pKaH1,-3.12,20,Corrected for effect of medium on spectra,O6,Uncertain,G28,,,"benzamide, 2,4-dichloro-3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7906,Cc1c([N+](=O)[O-])cc(C(N)=O)cc1[N+](=O)[O-],"InChI=1S/C8H7N3O5/c1-4-6(10(13)14)2-5(8(9)12)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)",pKaH1,-2.77,25,"In aq. HCl solutions, HA scale",O6,Uncertain,Y6,,,"benzamide, 3,5-dinitro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl -perrin_supp7906,Cc1c([N+](=O)[O-])cc(C(N)=O)cc1[N+](=O)[O-],"InChI=1S/C8H7N3O5/c1-4-6(10(13)14)2-5(8(9)12)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)",pKaH1,-2.69,25,In aq. H2SO4 solutions,O6,Uncertain,Y6,,,"benzamide, 3,5-dinitro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7907,NC(=O)c1ccc(F)cc1,"InChI=1S/C7H6FNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)",pKaH1,-2.24,,"19F probe, aq. H2SO4 solutions, Ho scale",NMR,Uncertain,T2,,,"benzamide, p-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7908,COc1cccc(C(N)=O)c1,"InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)",pKaH1,-2.45,20,"In aq. H2SO4 solutions, Ho",O6,Uncertain,K16,,,"benzamide, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7909,COc1ccc(C(N)=O)cc1,"InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)",pKaH1,-1.44,25,"In aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,"benzamide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7909,COc1ccc(C(N)=O)cc1,"InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)",pKaH1,-1.15,20,"In aq. H2SO4 solutions, corrected for effect of medium on spectra",O6,Uncertain,G28,,,"benzamide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7909,COc1ccc(C(N)=O)cc1,"InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)",pKaH1,-1.6,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K16,,,"benzamide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7910,CNC(=O)c1ccccc1,"InChI=1S/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)",pKaH1,-2,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K16,,,"benzamide, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7912,Cc1c([N+](=O)[O-])cc(C(N)=O)cc1[N+](=O)[O-],"InChI=1S/C8H7N3O5/c1-4-6(10(13)14)2-5(8(9)12)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)",pKaH1,-2.69,25,"In aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,"benzamide, 4-methyl-3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 -perrin_supp7913,NC(=O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)",pKaH1,-2.42,25,"In aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,"benzamide, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7913,NC(=O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)",pKaH1,-1.88,20,Corrected for effect of medium on spectra,O6,Uncertain,G28,,,"benzamide, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7914,NC(=O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)",pKaH1,-3.8,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K16,,,"benzamide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7915,NC(=O)c1c(Cl)ccc(Cl)c1Cl,"InChI=1S/C7H4Cl3NO/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H2,11,12)",pKaH1,-3.3,25,"In aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,"benzamide, 2,3,6-trichloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 -perrin_supp7916,COc1cc(C(N)=O)cc(OC)c1OC,"InChI=1S/C10H13NO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H2,11,12)",pKaH1,-1.82,25,"In aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,"benzamide, 3,4,5-trimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7917,NC(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C7H4N4O7/c8-7(12)6-4(10(15)16)1-3(9(13)14)2-5(6)11(17)18/h1-2H,(H2,8,12)",pKaH1,-4.08,25,"In aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,"benzamide, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7921,COc1cccc(OC)c1,"InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3",pKaH1,-6.4,,No details,O,Uncertain,J9,,,"benzene, 1,3-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7922,Cc1c(C)c(C)c(C)c(C)c1C,InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3,pKaH1,-8.41,15,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzene, hexamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7922,Cc1c(C)c(C)c(C)c(C)c1C,InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3,pKaH1,-8.15,45,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzene, hexamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7922,Cc1c(C)c(C)c(C)c(C)c1C,InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3,pKaH1,-17.9,15,HR scale,O6,Uncertain,A50,,,"benzene, hexamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7922,Cc1c(C)c(C)c(C)c(C)c1C,InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3,pKaH1,-19.25,45,HR scale,O6,Uncertain,A50,,,"benzene, hexamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7923,CCOc1ccc(OCC)c(OCC)c1,"InChI=1S/C12H18O3/c1-4-13-10-7-8-11(14-5-2)12(9-10)15-6-3/h7-9H,4-6H2,1-3H3",pKaH1,-6.66,25,"HR scale, aq. HClO4 solutions",O6,Uncertain,K39,,,"benzene, 1,3,4-triethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 -perrin_supp7924,COc1cc(OC)cc(OC)c1,"InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3",pKaH1,-7.27,25,"HR scale, aq. HClO4 solutions",O6,Uncertain,K39,, Other measurements: S17,"benzene, 1,3,5-trimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 -perrin_supp7926,COc1ccc(C(O)c2ccc(OC)cc2)cc1,"InChI=1S/C15H16O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10,15-16H,1-2H3",pKaH1,-5.87,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzhydrol, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7926,COc1ccc(C(O)c2ccc(OC)cc2)cc1,"InChI=1S/C15H16O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10,15-16H,1-2H3",pKaH1,-5.69,15,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzhydrol, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7926,COc1ccc(C(O)c2ccc(OC)cc2)cc1,"InChI=1S/C15H16O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10,15-16H,1-2H3",pKaH1,-5.62,30,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzhydrol, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7926,COc1ccc(C(O)c2ccc(OC)cc2)cc1,"InChI=1S/C15H16O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10,15-16H,1-2H3",pKaH1,-5.36,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzhydrol, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7927,O=c1ccoc2ccc3ccccc3c12,InChI=1S/C13H8O2/c14-11-7-8-15-12-6-5-9-3-1-2-4-10(9)13(11)12/h1-8H,pKaH1,-1.23,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,"5,6-Benzochromone",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp7928,O=c1ccoc2c1ccc1ccccc12,InChI=1S/C13H8O2/c14-12-7-8-15-13-10-4-2-1-3-9(10)5-6-11(12)13/h1-8H,pKaH1,-1.73,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,"7,8-Benzochromone",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp7930,O=C(NO)c1ccc(Cl)cc1,"InChI=1S/C7H6ClNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKaH1,-2.56,25,"Ho value for half-protonation, aq. H2SO4 solutions",O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7930,O=C(NO)c1ccc(Cl)cc1,"InChI=1S/C7H6ClNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKaH1,-2.05,25,HA scale,O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7931,O=C(NO)c1ccc(O)cc1,"InChI=1S/C7H7NO3/c9-6-3-1-5(2-4-6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKaH1,-1.69,25,"Ho value for half-protonation, aq. H2SO4 solutions",O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7931,O=C(NO)c1ccc(O)cc1,"InChI=1S/C7H7NO3/c9-6-3-1-5(2-4-6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKaH1,-1.54,25,HA scale,O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7932,COc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO3/c1-12-7-4-2-6(3-5-7)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKaH1,-1.79,25,"Ho value for half-protonation, aq. H2SO4 solutions",O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7932,COc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO3/c1-12-7-4-2-6(3-5-7)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKaH1,-1.48,25,HA scale,O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7933,Cc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO2/c1-6-2-4-7(5-3-6)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKaH1,-2.07,25,"Ho value for half-protonation, aq. H2SO4 solutions",O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7933,Cc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO2/c1-6-2-4-7(5-3-6)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKaH1,-1.72,25,HA scale,O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp7934,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKaH1,-4.6,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,Benzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7934,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKaH1,-7.64,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,Y8,,,Benzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7934,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKaH(first excited),3.2,,"pK[BH+] for first excited state, by Forster cycle",,Uncertain,H44,,,Benzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7936,O=C(c1ccccc1)c1ccccc1,InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,pKaH1,-8.42,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,," For basic pKa values of substituted benzophenones in aqueous H2SO4 see refs. B61, F6, M16",Benzophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7936,O=C(c1ccccc1)c1ccccc1,InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,pKaH1,-8,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,," For basic pKa values of substituted benzophenones in aqueous H2SO4 see refs. B61, F6, M16",Benzophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7936,O=C(c1ccccc1)c1ccccc1,InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,pKaH1,-4.01,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,," For basic pKa values of substituted benzophenones in aqueous H2SO4 see refs. B61, F6, M16",Benzophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7937,COc1ccc(C(=O)c2ccc(OC)cc2)cc1,"InChI=1S/C15H14O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10H,1-2H3",pKaH1,-4.37,15,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzophenone, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7937,COc1ccc(C(=O)c2ccc(OC)cc2)cc1,"InChI=1S/C15H14O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10H,1-2H3",pKaH1,-4.34,35,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzophenone, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7937,COc1ccc(C(=O)c2ccc(OC)cc2)cc1,"InChI=1S/C15H14O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10H,1-2H3",pKaH1,-4.31,45,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzophenone, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7938,O=C1C=Cc2cc3cccc4ccc5ccc1c2c5c43,InChI=1S/C19H10O/c20-16-9-7-14-10-13-3-1-2-11-4-5-12-6-8-15(16)18(14)19(12)17(11)13/h1-10H,pKaH1,-0.58,,,,,G6,,,"3H-Benzo[c,d]pyren-3-one",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7939,O=C1C=C(O)c2cc3cccc4ccc5ccc1c2c5c43,"InChI=1S/C19H10O2/c20-15-9-16(21)14-8-12-3-1-2-10-4-5-11-6-7-13(15)19(14)18(11)17(10)12/h1-9,21H",pKaH1,1.28,,,,,G6,,,"3H-Benzo[c,d]pyren-3-one, 5-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7940,CC1=CC(=O)c2ccc3ccc4cccc5cc1c2c3c45,"InChI=1S/C20H12O/c1-11-9-17(21)15-8-7-13-6-5-12-3-2-4-14-10-16(11)20(15)19(13)18(12)14/h2-10H,1H3",pKaH1,-0.38,,,,,G6,,,"3H-Benzo[c,d]pyren-3-one, 5-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7941,O=C1C=Cc2ccc3ccc4cccc5cc1c2c3c45,InChI=1S/C19H10O/c20-16-9-8-12-5-7-13-6-4-11-2-1-3-14-10-15(16)18(12)19(13)17(11)14/h1-10H,pKaH1,-0.6,,,,,G6,,,"5H-Benzo[c,d]pyren-5-one",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7942,c1ccc2[o+]cccc2c1,InChI=1S/C9H7O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H/q+1,pKaH(R pseudo-base),-1.96,25,pK[BH+] for pseudo-base formation,O6,Uncertain,D8,,,1-Benzopyrylium-cation,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7943,Brc1ccc2[o+]cccc2c1,InChI=1S/C9H6BrO/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H/q+1,pK(BH+ pseudo-base),-3.58,25,pK[BH+] for pseudo-base formation,O6,Uncertain,C3,,,"1-Benzopyrylium-cation, 6-bromo-",['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp7944,Brc1ccc2ccc[o+]c2c1,InChI=1S/C9H6BrO/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H/q+1,pK(BH+ pseudo-base),-3.31,25,pK[BH+] for pseudo-base formation,O6,Uncertain,C3,,,"1-Benzopyrylium-cation, 7-bromo-",['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp7945,Clc1ccc2[o+]cccc2c1,InChI=1S/C9H6ClO/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H/q+1,pK(BH+ pseudo-base),-3.44,25,pK[BH+] for pseudo-base formation,O6,Uncertain,C3,,,"1-Benzopyrylium-cation, 6-chloro-",['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp7946,Clc1ccc2ccc[o+]c2c1,InChI=1S/C9H6ClO/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H/q+1,pK(BH+ pseudo-base),-3.24,25,pK[BH+] for pseudo-base formation,O6,Uncertain,C3,,,"1-Benzopyrylium-cation, 7-chloro-",['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp7947,COc1ccc2[o+]cccc2c1,"InChI=1S/C10H9O2/c1-11-9-4-5-10-8(7-9)3-2-6-12-10/h2-7H,1H3/q+1",pK(BH+ pseudo-base),-0.65,25,pK[BH+] for pseudo-base formation,O6,Uncertain,C3,,,"1-Benzopyrylium-cation, 6-methoxy-",['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp7948,Cc1ccc2[o+]cccc2c1,"InChI=1S/C10H9O/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3/q+1",pK(BH+ pseudo-base),-1.03,25,pK[BH+] for pseudo-base formation,O6,Uncertain,C3,,,"1-Benzopyrylium-cation, 6-methyl-",['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp7949,Cc1ccc2ccc[o+]c2c1,"InChI=1S/C10H9O/c1-8-4-5-9-3-2-6-11-10(9)7-8/h2-7H,1H3/q+1",pK(BH+ pseudo-base),-0.73,25,pK[BH+] for pseudo-base formation,O6,Uncertain,C3,,,"1-Benzopyrylium-cation, 7-methyl-",['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp7950,CSc1ccc2[o+]cccc2c1,"InChI=1S/C10H9OS/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3/q+1",pK(BH+ pseudo-base),-1.97,25,pK[BH+] for pseudo-base formation,O6,Uncertain,C3,,,"1-Benzopyrylium-cation, 6-methylthio-",['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp7951,CSc1ccc2ccc[o+]c2c1,"InChI=1S/C10H9OS/c1-12-9-5-4-8-3-2-6-11-10(8)7-9/h2-7H,1H3/q+1",pK(BH+ pseudo-base),-0.68,25,pK[BH+] for pseudo-base formation,O6,Uncertain,C3,,,"1-Benzopyrylium-cation, 7-methylthio-",['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp7952,c1ccc2[se+]cccc2c1,InChI=1S/C9H7Se/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H/q+1,pKaH(R pseudo-base),1.2,,pK[R] for pseudo-base formation,,,D8,,,1-Benzoseleninium cation,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7953,c1ccc2[s+]cccc2c1,InChI=1S/C9H7S/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H/q+1,pKaH(R pseudo-base),3.15,25,pK[R] for pseudo-base formation,,,D8,,,1-Benzothiopyrylium cation,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7954,c1ccc2c[s+]ccc2c1,InChI=1S/C9H7S/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H/q+1,pKaH(R pseudo-base),2.17,,pK[R] for pseudo-base formation,,,D8,,,2-Benzothiopyrylium cation,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp7955,O=C(Cc1ccccc1)c1ccccc1,"InChI=1S/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2",pKaH1,-6.85,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,F6,," For pK values of disubstituted benzyl phenol ketones in aqueous H2SO4 solutions see ref F6. -For pK values of diaryl ketones in aqueous H2SO4 see ref S53",Benzyl phenyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7956,CCCCO,"InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",pKaH1,-2.35,,"Ho value at half-ionization, aq. H2SO4 solutions",DISTRIB.,Uncertain,A48,,,n-Butanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7957,CCC(C)O,"InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3",pKaH1,-2.16,,"Ho value at half-ionization, aq. H2SO4 solutions",DISTRIB.,Uncertain,A48,,,sec-Butanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7958,CC(C)(C)O,"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3",pKaH1,-2.56,,"Ho value at half-ionization, aq. H2SO4 solutions",DISTRIB.,Uncertain,A48,,,t-Butanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7960,C=C(C)[C@H]1CC=C(C)C(=O)C1,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1",pKaH1,-2.92,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,d-Carvone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 -perrin_supp7961,O=C(/C=C/c1ccccc1)c1ccccc1,InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+,pKaH1,-5,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,N24,," Other measurements: T29 -For values of substituted chalcones in 5% dioxan-95% aqueous H2SO4 see ref. N24. -For values of para-substituted chalcones in acetic acid-sulphuric acid see ref. T28",Chalcone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,25+2,H2SO4 -perrin_supp7962,O=c1ccoc2ccccc12,InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,pKaH1,-2,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,Chromone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7963,CC(C)c1cc(=O)c2ccccc2o1,"InChI=1S/C12H12O2/c1-8(2)12-7-10(13)9-5-3-4-6-11(9)14-12/h3-8H,1-2H3",pKaH1,-1.17,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,"chromone, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7964,COc1ccc2c(=O)ccoc2c1,"InChI=1S/C10H8O3/c1-12-7-2-3-8-9(11)4-5-13-10(8)6-7/h2-6H,1H3",pKaH1,-1.38,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,"chromone, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7965,Cc1cc(=O)c2ccccc2o1,"InChI=1S/C10H8O2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3",pKaH1,-1.16,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,"chromone, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7966,Cc1ccc2c(=O)ccoc2c1,"InChI=1S/C10H8O2/c1-7-2-3-8-9(11)4-5-12-10(8)6-7/h2-6H,1H3",pKaH1,-1.7,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,"chromone, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7967,O=c1ccc2ccccc2o1,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,pKaH1,-4.97,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,Coumarin,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7968,C/C=C/C=O,"InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+",pKaH1,-4.32,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,Crotonaldehyde,['manual_inconsistent'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp7969,C/C=C/C(=O)O,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+",pKaH1,-4.03,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,Crotonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7969,C/C=C/C(=O)O,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+",pKaH1,-6.17,22,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,S44,,,Crotonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,22+2,H2SO4 -perrin_supp7970,OC1CCCCC1,"InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2",pKaH1,-2.5,25,"Ho scale, aq. H2SO4 solutions",DISTRIB.,Uncertain,V17,,,Cyclohexanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7971,O=C1C=CCCC1,"InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2",pKaH1,-3.59,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,2-Cyclohexen-1-one,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7972,CC1=CC(=O)CC(C)C1,"InChI=1S/C8H12O/c1-6-3-7(2)5-8(9)4-6/h4,7H,3,5H2,1-2H3",pKaH1,-2.86,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,"2-Cyclohexen-1-one, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7973,CCOC1=CC(=O)CCC1,"InChI=1S/C8H12O2/c1-2-10-8-5-3-4-7(9)6-8/h6H,2-5H2,1H3",pKaH1,-0.77,,HA aq. H2SO4 solutions,O6,Uncertain,Z3,,,"2-Cyclohexen-1-one, 3-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7974,O=C1C=C(O)CCC1,"InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h4,7H,1-3H2",pKaH1,-0.84,,HA aq. H2SO4 solutions,O6,Uncertain,Z3,,,"2-Cyclohexen-1-one, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7975,CC1=CC(=O)CCC1,"InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3",pKaH1,-2.83,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,"2-Cyclohexen-1-one, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7977,O=C1C=CCC1,"InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2",pKaH1,-3.55,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,2-Cyclopenten-1-one,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7977,O=C1C=CCC1,"InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2",pKaH1,-5.48,,Ho scale,O6,Uncertain,Z3,,,2-Cyclopenten-1-one,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7978,CC1=C(C)C(=O)CC1,"InChI=1S/C7H10O/c1-5-3-4-7(8)6(5)2/h3-4H2,1-2H3",pKaH1,-2.55,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,"2-Cyclopenten-1-one, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7979,CC1=C(O)C(=O)CC1,"InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3",pKaH1,-3.27,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,"2-Cyclopenten-1-one, 2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7980,CC1=CC(=O)CC1,"InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3",pKaH1,-2.82,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,"2-Cyclopenten-1-one, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7981,O=c1c(-c2ccccc2)c1-c1ccccc1,InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H,pKaH1,-2.5,,Ho value at half-protonation,,,B69,,,"cyclopropenone, diphenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp7982,CCCc1c(CCC)c1=O,"InChI=1S/C9H14O/c1-3-5-7-8(6-4-2)9(7)10/h3-6H2,1-2H3",pKaH1,-1.9,,"Ho value at half-protonation, in aq. H2SO4",NMR,,B68,,,"cyclopropenone, dipropyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7983,CC(=O)C1CC1,"InChI=1S/C5H8O/c1-4(6)5-2-3-5/h5H,2-3H2,1H3",pKaH1,-6.52,not_stated,In aq. H2SO4 solutions,NMR,Uncertain,C30,, Ref also gives pK(BH+) of cyclobutyl and cyclohexyl methyl ketones,Cyclopropyl methyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7984,c1ccc2c(c1)c[o+]c1ccccc12,InChI=1S/C13H9O/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H/q+1,pKR,-5.96,,pKR for pseudo-base formation,,,D8,,,"Dibenzo[b,d]pyrylium cation",['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp7985,c1ccc2c(c1)c[se+]c1ccccc12,InChI=1S/C13H9Se/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H/q+1,pKR,-4.28,,pKR for pseudo-base formation,,,D8,,,"Dibenzo[b,d]seleninium cation",['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp7986,c1ccc2c(c1)c[s+]c1ccccc12,InChI=1S/C13H9S/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H/q+1,pKR,-1.67,,pKR for pseudo-base formation,,,D8,,,"Dibenzo[b,d]thiopyrylium cation",['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp7987,O=S(Cc1ccccc1)Cc1ccccc1,"InChI=1S/C14H14OS/c15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2",pKaH1,-2.03,25,Ho scale aq. H2SO4 solutions,DISTRIB.,Uncertain,K22,,,Dibenzylsulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7988,CCCCS(=O)CCCC,"InChI=1S/C8H18OS/c1-3-5-7-10(9)8-6-4-2/h3-8H2,1-2H3",pKaH1,-1.47,25,Ho scale in aq. H2SO4 solutions,DISTRIB.,Uncertain,V18,,,Dibutyl sulphoxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7989,CCOCC,"InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",pKaH1,-6.2,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",NMR,Uncertain,E4,, Other measurements: W9,Diethyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7989,CCOCC,"InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",pKaH1,-5.7,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",titration,Uncertain,E2,, Other measurements: W9,Diethyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7989,CCOCC,"InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",pKaH1,-3.53,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",vapour pressure,Uncertain,J5,, Other measurements: W9,Diethyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7989,CCOCC,"InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",pKaH1,-5.1,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",,Uncertain,A52,, Other measurements: W9,Diethyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7990,COc1cc(-c2ccc3ccc(O)cc3[o+]2)ccc1O.[Cl-],"InChI=1S/C16H12O4.ClH/c1-19-16-8-11(3-6-13(16)18)14-7-4-10-2-5-12(17)9-15(10)20-14;/h2-9H,1H3,(H-,17,18);1H",pKaH1,3.17,,not staed neutral molecule is in equilibrium with corresponding (ring-opened) 2-hydroxychalcone,O5,Uncertain,J14,,,"4',7-Dihydroxy-3'-methoxyflavylium chloride","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp7993,CC(=O)N(C)C,InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3,pKaH1,-0.39,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,"N,N-Dimethylacetamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7994,CP(C)(=S)S,"InChI=1S/C2H7PS2/c1-3(2,4)5/h1-2H3,(H,4,5)",pKaH1,-1.07,,"Ho scale, aq. H2SO4 solutions (pK of -1.07 attributed to (CH3)2PS2H[++] (CH3)2PS[2-] + H[+]",NMR,Uncertain,H3,,,Dimethyldithiophosphinic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7994,CP(C)(=S)S,"InChI=1S/C2H7PS2/c1-3(2,4)5/h1-2H3,(H,4,5)",pKaH2,-5.72,,"Ho scale, aq. H2SO4 solutions (pK of -1.07 attributed to (CH3)2PS2H[++] (CH3)2PS[2-] + H[+]",NMR,Uncertain,H3,,,Dimethyldithiophosphinic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7995,CN(C)C=O,"InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3",pKaH1,-0.3,not_stated,"I=0.5(NaClO4), metanil yellow taken as standard, solution 4% in dimethylformamide",O2,Uncertain,B1,,,"N,N-Dimethylformamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp7996,COP(C)(=O)OC,"InChI=1S/C3H9O3P/c1-5-7(3,4)6-2/h1-3H3",pKaH1,-5.22,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,Dimethyl methylphosphonate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7997,CP(C)(=O)c1ccccc1,"InChI=1S/C8H11OP/c1-10(2,9)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,-2.09,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,Dimethylphenylphosphine oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp7998,CP(C)(=S)c1ccccc1,"InChI=1S/C8H11PS/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,-4.58,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,Dimethylphenylphosphine sulphide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp7999,CP(C)(=O)O,"InChI=1S/C2H7O2P/c1-5(2,3)4/h1-2H3,(H,3,4)",pKaH1,-4.07,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,Dimethylphosphinic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8000,CS(C)=O,InChI=1S/C2H6OS/c1-4(2)3/h1-2H3,pKaH1,-2.78,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H2,, For pK values of substituted methyl and phenyl sulphoxides in aqueous H2SO4 and HClO4 see ref. L4,Dimethyl sulphoxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8000,CS(C)=O,InChI=1S/C2H6OS/c1-4(2)3/h1-2H3,pKaH1,-2.16,,"HA scale, aq. H2SO4 solutions",NMR,Uncertain,L4,, For pK values of substituted methyl and phenyl sulphoxides in aqueous H2SO4 and HClO4 see ref. L4,Dimethyl sulphoxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8001,CC1CCC2=CC(=O)CCC2(C)C1=O,"InChI=1S/C12H16O2/c1-8-3-4-9-7-10(13)5-6-12(9,2)11(8)14/h7-8H,3-6H2,1-2H3",pKaH1,-3.32,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,"2,8a-Dimethyl-3,4,8,8a-tetrahydro-1,6(2H,7H)-naphthalene-dione","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8002,CC(=S)N(C)C,InChI=1S/C4H9NS/c1-4(6)5(2)3/h1-3H3,pKaH1,-1.53,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J4,,,"N,N-Dimethylthioacetamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20+1,H2SO4 -perrin_supp8003,CN(C)C=S,"InChI=1S/C3H7NS/c1-4(2)3-5/h3H,1-2H3",pKaH1,-2.54,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J4,,,"N,N-Dimethylthioformamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20+1,H2SO4 -perrin_supp8004,CN(C)C(=S)C(C)(C)C,"InChI=1S/C7H15NS/c1-7(2,3)6(9)8(4)5/h1-5H3",pKaH1,-1.51,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J4,,,"N,N-Dimethylthiopivalamide","['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,20+1,H2SO4 -perrin_supp8005,CCC(=S)N(C)C,"InChI=1S/C5H11NS/c1-4-5(7)6(2)3/h4H2,1-3H3",pKaH1,-1.5,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J4,,,"N,N-Dimethylthiopropionamide","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20+1,H2SO4 -perrin_supp8007,OC(c1ccccc1)c1ccccc1,"InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H",pKR,-13.1,,"pKR value, using Co acidity function",O6,Uncertain,T30,,,Diphenylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,other,, -perrin_supp8008,O=c1c(-c2ccccc2)c1-c1ccccc1,InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H,pKaH1,-3.2,,Insufficient details,O,Uncertain,K18a,,,Diphenylcyclopropenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8009,CP(=O)(c1ccccc1)c1ccccc1,"InChI=1S/C13H13OP/c1-15(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3",pKaH1,-3.2,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,Diphenylmethylphosphine oxide,['manual_inconsistent'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8010,CP(=S)(c1ccccc1)c1ccccc1,"InChI=1S/C13H13PS/c1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3",pKaH1,-4.75,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,Diphenylmethylphosphine sulphide,['manual_inconsistent'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8011,O=[Se](c1ccccc1)c1ccccc1,InChI=1S/C12H10OSe/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,pKaH1,0.35,25,"Ho scale, aq. H2SO4 solutions",DISTRIB.,Uncertain,K22,,,Diphenyl selenoxide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 -perrin_supp8012,O=S(c1ccccc1)c1ccccc1,InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,pKaH1,-3.19,25,"Ho scale, aq. H2SO4 solutions",DISTRIB.,Uncertain,K22,,,Diphenylsulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8012,O=S(c1ccccc1)c1ccccc1,InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,pKaH1,-3.38,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H2,,,Diphenylsulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8012,O=S(c1ccccc1)c1ccccc1,InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,pKaH1,-2.07,,Ho scale,DISTRIB.,Uncertain,V18,,,Diphenylsulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8013,OC(c1ccccc1)(c1ccccc1)c1cccs1,"InChI=1S/C17H14OS/c18-17(16-12-7-13-19-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13,18H",pKR,-3.4,,pKR value using Co acidity function,O6,Uncertain,T30,,,Diphenyl-2-thienylcarbinol-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,other,, -perrin_supp8014,OC(c1ccccc1)(c1ccccc1)c1ccsc1,"InChI=1S/C17H14OS/c18-17(16-11-12-19-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,18H",pKR,-5,,pKR value using Co acidity function,O6,Uncertain,T30,,,Diphenyl-3-thienylcarbinol-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,other,, -perrin_supp8015,OC(c1cccs1)c1cccs1,"InChI=1S/C9H8OS2/c10-9(7-3-1-5-11-7)8-4-2-6-12-8/h1-6,9-10H",pKR,-4.1,,pKR value using Co acidity function,O6,Uncertain,T30,,,Di-2-thienylcarbinol,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,, -perrin_supp8016,CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",pKaH1,-0.33,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",Calorim.,Uncertain,H11,,,Ethanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8016,CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",pKaH1,-0.33,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",C,Uncertain,H8,,,Ethanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8016,CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",pKaH1,-4.8,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",NMR.,Uncertain,E4,,,Ethanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8016,CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",pKaH1,-2.3,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",KIN.,Uncertain,S39,,,Ethanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8016,CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",pKaH1,-5.1,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",,Uncertain,A52,,,Ethanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8017,CCOC(C)=O,"InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",pKaH1,-6.93,25,Absorbance readings in H2SO4 solutions at t=0,O6,Uncertain,L5,,,Ethyl acetate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8018,CC1=CC=CC(C)(C)CC1=O,"InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)7-9(8)11/h4-6H,7H2,1-3H3",pKaH1,-4.9,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H41a,,,Eucarvone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 -perrin_supp8019,O=c1cc(-c2ccccc2)oc2ccccc12,InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,pKaH1,-1.33,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,Flavone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8020,O=C1c2ccccc2-c2ccccc21,InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H,pKaH1,-8.17,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Fluorenone,['manual_inconsistent'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8021,O=C1C=CC=CC2CC12,"InChI=1S/C8H8O/c9-8-4-2-1-3-6-5-7(6)8/h1-4,6-7H,5H2",pKaH1,-2.8,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H41a,,,Homotropone,"['pubchem_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8022,O=c1c(-c2ccccc2)coc2ccccc12,InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H,pKaH1,-2.52,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,Isoflavone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8023,CC(C)O,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",pKaH1,-4.7,,,RAMAN,Uncertain,W13,," Other measurements: G15, H8, W8",Isopropanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8023,CC(C)O,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",pKaH1,-5.2,,,RAMAN,Uncertain,W13,," Other measurements: G15, H8, W8",Isopropanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8023,CC(C)O,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",pKaH1,-3.8,,,KIN,Uncertain,R17,," Other measurements: G15, H8, W8",Isopropanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8023,CC(C)O,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",pKaH1,-2.5,,,Solvent extraction,Uncertain,S39,," Other measurements: G15, H8, W8",Isopropanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8026,CC(=O)C=C(C)C,"InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3",pKaH1,-5.36,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Mesityl oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8027,CO,"InChI=1S/CH4O/c1-2/h2H,1H3",pKaH1,-0.34,,,C,Uncertain,H8,," For the relative basicities of water, methanol, other alcohols, dioxan, acetone and ethyl acetate, see ref. G11",Methanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8027,CO,"InChI=1S/CH4O/c1-2/h2H,1H3",pKaH1,-1.05,,,O6,Uncertain,W8,," For the relative basicities of water, methanol, other alcohols, dioxan, acetone and ethyl acetate, see ref. G11",Methanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8027,CO,"InChI=1S/CH4O/c1-2/h2H,1H3",pKaH1,-2.2,,,RAMAN,Uncertain,D9,," For the relative basicities of water, methanol, other alcohols, dioxan, acetone and ethyl acetate, see ref. G11",Methanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8027,CO,"InChI=1S/CH4O/c1-2/h2H,1H3",pKaH1,-4.9,,,RAMAN,Uncertain,W13,," For the relative basicities of water, methanol, other alcohols, dioxan, acetone and ethyl acetate, see ref. G11",Methanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8028,COC(C)=O,InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3,pKaH1,-7.25,25,Absorbance readings in H2SO4 solutions at t=0,O6,Uncertain,Y5,,,Methyl acetate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8029,COC(=O)c1ccccc1,"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",pKaH2,-8.11,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Methyl benzoate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8029,COC(=O)c1ccccc1,"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",pKaH1,-6.51,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Methyl benzoate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8031,CC(=O)c1cccc2ccccc12,"InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3",pKaH1,-6.22,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,,Methyl 1-naphthyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8031,CC(=O)c1cccc2ccccc12,"InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3",pK(BH+ first excited),5.79,,"pK(BH+) for first excited state, by Forster cycle",O6,Uncertain,H44,,,Methyl 1-naphthyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,other,, -perrin_supp8032,CC(=O)c1ccc2ccccc2c1,"InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3",pKaH1,-6.16,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,,Methyl 2-naphthyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8032,CC(=O)c1ccc2ccccc2c1,"InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3",pK(BH+ first excited),5.27,,"pK(BH+) for first excited state, by Forster cycle",O6,Uncertain,H44,,,Methyl 2-naphthyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,other,, -perrin_supp8036,CC=C(C)C(C)=O,"InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3",pKaH1,-3.42,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,3-Methyl-3-penten-2-one-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8037,O=Cc1cccc2ccccc12,InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,pKaH1,-6.46,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,1-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8037,O=Cc1cccc2ccccc12,InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,pKaH1,-6.63,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,,1-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8037,O=Cc1cccc2ccccc12,InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,pK(BH+ first excited),3.8,,"pK(BH+) for first excited state, by Forster cycle",O6,Uncertain,H44,,,1-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,other,, -perrin_supp8037,O=Cc1cccc2ccccc12,InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,pKaH1,-6.34,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,1-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8038,O=Cc1ccc2ccccc2c1,InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,pKaH1,-7.04,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,2-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8038,O=Cc1ccc2ccccc2c1,InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,pKaH1,-7.08,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,,2-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8038,O=Cc1ccc2ccccc2c1,InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,pK(BH+ first excited),3.58,,"pK(BH+) for first excited state, by Forster cycle",O6,Uncertain,H44,,,2-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,other,, -perrin_supp8038,O=Cc1ccc2ccccc2c1,InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,pKaH1,-6.68,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,2-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8039,NC(=O)c1ccc2ccccc2c1,"InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)",pKaH1,-2.35,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,," For pK values of naphthamides and derivatives in aqueous H2SO4, see ref. H43",2-Naphthamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8039,NC(=O)c1ccc2ccccc2c1,"InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)",pKaH1,-1.95,,HA scale,O6,Uncertain,H44,," For pK values of naphthamides and derivatives in aqueous H2SO4, see ref. H43",2-Naphthamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8039,NC(=O)c1ccc2ccccc2c1,"InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)",pK(BH+ first excited),2.47,,"pK(BH+) for first excited state, by Forster cycle",O6,Uncertain,H44,," For pK values of naphthamides and derivatives in aqueous H2SO4, see ref. H43",2-Naphthamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,other,, -perrin_supp8040,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKaH1,-7.7,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,,1-Naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8040,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pK(BH+ first excited),-0.2,,"pK(BH+) for first excited state, by Forster cycle",O6,Uncertain,H44,,,1-Naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,other,, -perrin_supp8041,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKaH1,-7.68,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,,2-Naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8041,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pK(BH+ first excited),-0.35,,"pK(BH+) for first excited state, by Forster cycle",O6,Uncertain,H44,,,2-Naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,other,, -perrin_supp8042,O=c1ccsc2ccc3ccccc3c12,InChI=1S/C13H8OS/c14-11-7-8-15-12-6-5-9-3-1-2-4-10(9)13(11)12/h1-8H,pKaH1,-0.89,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,"1H-Naphtho[2,1-b]thiopyran-1-one","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 -perrin_supp8043,O=c1ccsc2c1ccc1ccccc12,InChI=1S/C13H8OS/c14-12-7-8-15-13-10-4-2-1-3-9(10)5-6-11(12)13/h1-8H,pKaH1,-0.89,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,"4H-Naphtho[1,2-b]thiopyran-4-one","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 -perrin_supp8044,O=[N+]([O-])c1ccccc1,InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,pKaH1,-12.19,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,Nitrobenzene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,H2SO4 -perrin_supp8045,O=[N+]([O-])c1ccc(Cl)cc1,InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,pKaH1,-12.63,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"Nitrobenzene, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2,H2SO4 -perrin_supp8046,O=C1C=Cc2cccc3cccc1c23,InChI=1S/C13H8O/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8H,pKaH1,-1.4,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,Perinaphthenone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 -perrin_supp8047,O=Cc1cc2ccccc2c2ccccc12,InChI=1S/C15H10O/c16-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-10H,pKaH1,-6.39,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,9-Phenanthraldehyde,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8048,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKaH1,-6.64,25,"HR’ scale, aq. HClO4 solutions",O6,Uncertain,K39,,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,HClO4 -perrin_supp8052,OC(c1ccccc1)(c1cccs1)c1cccs1,"InChI=1S/C15H12OS2/c16-15(13-8-4-10-17-13,14-9-5-11-18-14)12-6-2-1-3-7-12/h1-11,16H",pKR,-1.2,,"pKR value, using Co acidity function",O6,Uncertain,T30,,,Phenyldi-2-thienylcarbinol,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,, -perrin_supp8053,CS(=O)c1ccccc1,"InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3",pKaH1,-2.37,,aq. H2SO4 solutions,O,,L3,,,Phenyl methyl sulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8053,CS(=O)c1ccccc1,"InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3",pKaH1,-2.25,,aq. HClO4 solutions,O,,L3,,,Phenyl methyl sulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 -perrin_supp8053,CS(=O)c1ccccc1,"InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3",pKaH1,-2.18,,aq. H2SO4 solutions,NMR,,L3,,,Phenyl methyl sulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8053,CS(=O)c1ccccc1,"InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3",pKaH1,-2.26,,aq. HClO4 solutions,NMR,,L3,,,Phenyl methyl sulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 -perrin_supp8054,OC(c1ccccc1)c1cccs1,"InChI=1S/C11H10OS/c12-11(10-7-4-8-13-10)9-5-2-1-3-6-9/h1-8,11-12H",pKR,-9.9,,"pKR value, using Co acidity function",O6,Uncertain,T30,,,Phenyl-2-thienylcarbinol,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,, -perrin_supp8055,Oc1cc(O)cc(O)c1,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H",pKaH1,-7.74,25,"HR’ value for C(BH+)=C(B), aq. HClO4 solutions",O6,Uncertain,K39,, For values of phloroglucinol and its methylethers in aqueous HClO4 see ref. S18,Phloroglucinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 -perrin_supp8055,Oc1cc(O)cc(O)c1,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H",pK(BH+),-3.83,,"pK(BH+) value for C(BH+) = C(B), Ho scale. Does not fit Ho or HR' scale",O6,Uncertain,"S17, S18",, For values of phloroglucinol and its methylethers in aqueous HClO4 see ref. S18,Phloroglucinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,other,, -perrin_supp8056,COc1ccc(C2(O)OC(C)(C)c3ccccc32)cc1,"InChI=1S/C17H18O3/c1-16(2)14-6-4-5-7-15(14)17(18,20-16)12-8-10-13(19-3)11-9-12/h4-11,18H,1-3H3",pKaH1,0.56,not_stated,pKR+ in aq. H2SO4 containing 1% ethanol,O6,Uncertain,M9,,,"phthalan, 1-p-anisyl-1-hydroxy-3,3-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 and 1% ethanol -perrin_supp8057,CC1(C)OC(O)(c2ccccc2CCO)c2ccccc21,"InChI=1S/C18H20O3/c1-17(2)15-9-5-6-10-16(15)18(20,21-17)14-8-4-3-7-13(14)11-12-19/h3-10,19-20H,11-12H2,1-2H3",pKR+,-1.07,not_stated,"pKR+, insufficient details",O,Uncertain,P11,,,"phthalan, 1-(o-ethoxyphenyl)-1-hydroxy-3,3-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp8058,CC1(C)OC(O)(c2ccc(CCO)cc2)c2ccccc21,"InChI=1S/C18H20O3/c1-17(2)15-5-3-4-6-16(15)18(20,21-17)14-9-7-13(8-10-14)11-12-19/h3-10,19-20H,11-12H2,1-2H3",pKR+,0.58,not_stated,"pKR+, insufficient details",O,Uncertain,P11,,,"phthalan, 1-(p-ethoxyphenyl)-1-hydroxy-3,3-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp8059,CC1(C)OC(O)(c2ccccc2)c2ccccc21,"InChI=1S/C16H16O2/c1-15(2)13-10-6-7-11-14(13)16(17,18-15)12-8-4-3-5-9-12/h3-11,17H,1-2H3",pKR+,-1.77,not_stated,"pKR+, in aq. H2SO4 containing 1% ethanol",O6,Uncertain,M9,,,"phthalan, 1-hydroxy-3,3-dimethyl-1-phenyl-",['manual_no_smiles'],1,,perrin_supp,,other,,H2SO4 and 1% ethanol -perrin_supp8060,Cc1ccc(C2(O)OC(C)(C)c3ccccc32)cc1,"InChI=1S/C17H18O2/c1-12-8-10-13(11-9-12)17(18)15-7-5-4-6-14(15)16(2,3)19-17/h4-11,18H,1-3H3",pKR+,-0.83,not_stated,"pKR+, in aq. H2SO4 containing 1% ethanol",O6,Uncertain,M9,,,"phthalan, 1-hydroxy-3,3-dimethyl-1-p-tolyl-",['manual_no_smiles'],1,,perrin_supp,,other,,H2SO4 and 1% ethanol -perrin_supp8061,COc1ccccc1C1(O)OC(C)(C)c2ccccc21,"InChI=1S/C17H18O3/c1-16(2)12-8-4-5-9-13(12)17(18,20-16)14-10-6-7-11-15(14)19-3/h4-11,18H,1-3H3",pKR+,0.95,not_stated,"pKR+, insufficient details",O,Uncertain,P11,,,"phthalan, 1-hydroxy-1-(2-methoxyphenyl)-3,3-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp8061,COc1ccccc1C1(O)OC(C)(C)c2ccccc21,"InChI=1S/C17H18O3/c1-16(2)12-8-4-5-9-13(12)17(18,20-16)14-10-6-7-11-15(14)19-3/h4-11,18H,1-3H3",pKR+,-0.9,,pKR+,,,G14,,,"phthalan, 1-hydroxy-1-(2-methoxyphenyl)-3,3-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp8062,COc1cccc(C2(O)OC(C)(C)c3ccccc32)c1,"InChI=1S/C17H18O3/c1-16(2)14-9-4-5-10-15(14)17(18,20-16)12-7-6-8-13(11-12)19-3/h4-11,18H,1-3H3",pKR+,-2.12,,pKR+,,,G14,,,"phthalan, 1-hydroxy-1-(3-methoxyphenyl)-3,3-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp8063,COc1ccc(C2(O)OC(C)(C)c3ccccc32)cc1,"InChI=1S/C17H18O3/c1-16(2)14-6-4-5-7-15(14)17(18,20-16)12-8-10-13(19-3)11-9-12/h4-11,18H,1-3H3",pKR+,0.58,,pKR+,,,G14,,,"phthalan, 1-hydroxy-1-(4-methoxyphenyl)-3,3-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp8064,CC1(C)OC(C)(O)c2ccccc21,"InChI=1S/C11H14O2/c1-10(2)8-6-4-5-7-9(8)11(3,12)13-10/h4-7,12H,1-3H3",pKR+,-2.46,not_stated,"pKR+, in aq. H2SO4 containing 1% ethanol",O6,Uncertain,M9,,,"phthalan, 1-hydroxy-1,3,3-trimethyl-",['manual_no_smiles'],1,,perrin_supp,,other,,H2SO4 and 1% ethanol -perrin_supp8065,O=C1OCc2ccccc21,"InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2",pKaH1,-7.98,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,,Phthalide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8065,O=C1OCc2ccccc21,"InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2",pK(BH+),1.27,,"pK[BH+] for first excited state, by Forster cycle",O6,Uncertain,H44,,,Phthalide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,other,, -perrin_supp8066,CCC(N)=O,"InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)",pKaH1,-0.9,24,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,E6,,,Propionamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+3,H2SO4 -perrin_supp8066,CCC(N)=O,"InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)",pKaH1,-1.1,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,E4,,,Propionamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8067,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKaH1,-6.8,24,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,E6,,,Propionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+3,H2SO4 -perrin_supp8068,CCCOC(C)=O,"InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3",pKaH1,-7.18,25,Absorbance readings in H2SO4 solutions at t=0,O6,Uncertain,Y5,,,n-propyl acetate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8069,Cc1cc(C)oc(=O)c1,"InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3",pKaH1,-3.78,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25d,,,"2-Pyrone, 4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8070,O=c1ccocc1,InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H,pKaH1,-1.14,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25d,,,4-Pyrone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8071,Cc1cc(=O)cc(C)o1,"InChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3",pKaH1,0.21,not_stated,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25d,,,"4-Pyrone, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8072,O=c1cc(-c2ccccc2)oc(-c2ccccc2)c1,InChI=1S/C17H12O2/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-12H,pKaH1,-0.21,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25d,,,"4-Pyrone, 2,6-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8074,Cc1cc(=O)cc(-c2ccccc2)o1,"InChI=1S/C12H10O2/c1-9-7-11(13)8-12(14-9)10-5-3-2-4-6-10/h2-8H,1H3",pKaH1,-0.02,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25d,,,"4-Pyrone, 2-methyl-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8075,O=c1ccoc(-c2ccccc2)c1,InChI=1S/C11H8O2/c12-10-6-7-13-11(8-10)9-4-2-1-3-5-9/h1-8H,pKaH1,-0.55,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25d,,,"4-Pyrone, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8076,NC(=O)c1ccc[nH]1,"InChI=1S/C5H6N2O/c6-5(8)4-2-1-3-7-4/h1-3,7H,(H2,6,8)",pKaH1,-1.23,25,"aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,2-Pyrrolecarboxamide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8077,c1ccc2[se+]c3ccccc3cc2c1,InChI=1S/C13H9Se/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H/q+1,pKR,-1.67,,pKR for pseudo-base formation,,,D8,,,Selenoxanthylium cation,['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp8078,OC12c3c4cccc3Oc3cccc(c31)Oc1cccc(c12)O4,"InChI=1S/C19H10O4/c20-19-16-10-4-1-5-11(16)22-13-7-3-9-15(18(13)19)23-14-8-2-6-12(21-10)17(14)19/h1-9,20H",pKR+,9.05,not_stated,pK(R+); in 0.1M borate buffers,O5,Uncertain,M6,,,Sesquixanthydrol,"['pubchem_name1', 'manual_only_one']",2,,perrin_supp,,other,, -perrin_supp8080,O=c1ccsc2ccccc12,InChI=1S/C9H6OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,pKaH1,-1.12,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,1-Thiachromone,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8081,Cc1cc(=O)c2ccccc2s1,"InChI=1S/C10H8OS/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3",pKaH1,-0.69,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,"1-Thiachromone, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8082,O=c1cc(-c2ccccc2)sc2ccccc12,InChI=1S/C15H10OS/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,pKaH1,-0.93,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,"1-Thiachromone, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8083,O=c1c(-c2ccccc2)csc2ccccc12,InChI=1S/C15H10OS/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H,pKaH1,-2.37,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,"1-Thiachromone, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8084,O=c1ccc2ccccc2s1,InChI=1S/C9H6OS/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,pKaH1,-4.28,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,Thiacoumarin,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 -perrin_supp8087,c1cc[s+]cc1,InChI=1S/C5H5S/c1-2-4-6-5-3-1/h1-5H/q+1,pKR,8.7,,"pKR for pseudo-base formation, from hydrolysis data",E,Uncertain,T30,,,Thiapyrylium cation,['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp8088,O=c1c2c(oc3ccccc13)C=CCS2,"InChI=1S/C12H8O2S/c13-11-8-4-1-2-5-9(8)14-10-6-3-7-15-12(10)11/h1-6H,7H2",pKaH1,-4.03,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,Thiaxanth-9-one,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8089,c1ccc2sccc2[cH+]c1,InChI=1S/C9H7S/c1-2-4-8-6-7-10-9(8)5-3-1/h1-7H/q+1,pKR,6,,"pKR for pseudo-base formation, from hydrolysis data",E,Uncertain,T30,,,Thienotropylium cation,['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp8091,NC(N)=S,"InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)",pKaH1,-1.19,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J4,," Other measurements: Z1 -For values of alkyl substituted thioureas see J4",Thiourea,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20+1,H2SO4 -perrin_supp8092,c1ccc2[s+]c3ccccc3cc2c1,InChI=1S/C13H9S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H/q+1,pKR,-0.21,,"pKR, for pseudo-base formation",,,D8,,,Thioxanthylium cation,['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp8093,Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3",pKaH1,-13.53,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"toluene, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,H2SO4 -perrin_supp8094,Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3",pKaH1,-11.27,24,"In aq. H2SO4 solution, Ho scale",O6,Uncertain,V15,,,"toluene, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2,H2SO4 -perrin_supp8095,O=[As](c1ccccc1)(c1ccccc1)c1ccccc1,"InChI=1S/C18H15AsO/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H",pKaH1,0.99,25,"Ho scale, aq. H2SO4, solutions",DISTRIB.,Uncertain,K22,,,Triphenylarsine oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8096,OC(c1ccccc1)(c1ccccc1)c1ccccc1,"InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H",pKaH1,-6.71,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Triphenylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8096,OC(c1ccccc1)(c1ccccc1)c1ccccc1,"InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H",pKaH1,-6.55,15,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Triphenylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8096,OC(c1ccccc1)(c1ccccc1)c1ccccc1,"InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H",pKaH1,-6.39,30,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Triphenylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8096,OC(c1ccccc1)(c1ccccc1)c1ccccc1,"InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H",pKaH1,-6.36,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Triphenylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8097,COc1ccc(C(O)(c2ccccc2)c2ccc(OC)cc2)cc1,"InChI=1S/C21H20O3/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15,22H,1-2H3",pKaH1,-1.2,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4'-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8097,COc1ccc(C(O)(c2ccccc2)c2ccc(OC)cc2)cc1,"InChI=1S/C21H20O3/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15,22H,1-2H3",pKaH1,-1.18,15,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4'-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8097,COc1ccc(C(O)(c2ccccc2)c2ccc(OC)cc2)cc1,"InChI=1S/C21H20O3/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15,22H,1-2H3",pKaH1,-0.69,30,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4'-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8097,COc1ccc(C(O)(c2ccccc2)c2ccc(OC)cc2)cc1,"InChI=1S/C21H20O3/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15,22H,1-2H3",pKaH1,-0.69,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4'-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8098,COc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O2/c1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,21H,1H3",pKaH1,-3.61,20,"Ho scale, corrected for effect of medium on spectra",O6,Uncertain,G28,,,"triphenylcarbinol, 4-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp8098,COc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O2/c1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,21H,1H3",pKaH1,-3.63,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8098,COc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O2/c1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,21H,1H3",pKaH1,-3.37,15,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8098,COc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O2/c1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,21H,1H3",pKaH1,-3.12,30,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8098,COc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O2/c1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,21H,1H3",pKaH1,-2.91,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8099,Cc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O/c1-16-12-14-19(15-13-16)20(21,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,1H3",pKaH1,-5.52,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8099,Cc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O/c1-16-12-14-19(15-13-16)20(21,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,1H3",pKaH1,-5.34,15,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8099,Cc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O/c1-16-12-14-19(15-13-16)20(21,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,1H3",pKaH1,-5.14,30,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8099,Cc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O/c1-16-12-14-19(15-13-16)20(21,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,1H3",pKaH1,-5.08,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8100,O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C19H15NO3/c21-19(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-18(14-12-17)20(22)23/h1-14,21H",pKaH1,-9.38,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-nitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8100,O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C19H15NO3/c21-19(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-18(14-12-17)20(22)23/h1-14,21H",pKaH1,-9.44,15,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-nitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8100,O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C19H15NO3/c21-19(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-18(14-12-17)20(22)23/h1-14,21H",pKaH1,-9.39,30,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-nitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8100,O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C19H15NO3/c21-19(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-18(14-12-17)20(22)23/h1-14,21H",pKaH1,-9.48,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-nitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8101,OC(c1cccc(Cl)c1)(c1cccc(Cl)c1)c1cccc(Cl)c1,"InChI=1S/C19H13Cl3O/c20-16-7-1-4-13(10-16)19(23,14-5-2-8-17(21)11-14)15-6-3-9-18(22)12-15/h1-12,23H",pKaH1,-9.44,20,"Ho scale, corrected for effect of medium on spectra",O6,Uncertain,G28,,,"triphenylcarbinol, 3,3',3""-trichloro-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp8102,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"InChI=1S/C19H13Cl3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H",pKaH1,-7.6,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4',4""-trichloro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8102,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"InChI=1S/C19H13Cl3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H",pKaH1,-7.32,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4',4""-trichloro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8103,COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,"InChI=1S/C22H22O4/c1-24-19-10-4-16(5-11-19)22(23,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15,23H,1-3H3",pKaH1,0.65,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4',4""-trimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8103,COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,"InChI=1S/C22H22O4/c1-24-19-10-4-16(5-11-19)22(23,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15,23H,1-3H3",pKaH1,0.75,15,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4',4""-trimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8103,COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,"InChI=1S/C22H22O4/c1-24-19-10-4-16(5-11-19)22(23,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15,23H,1-3H3",pKaH1,0.84,30,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4',4""-trimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8103,COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,"InChI=1S/C22H22O4/c1-24-19-10-4-16(5-11-19)22(23,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15,23H,1-3H3",pKaH1,0.93,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4',4""-trimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8104,O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C19H13N3O7/c23-19(13-1-7-16(8-2-13)20(24)25,14-3-9-17(10-4-14)21(26)27)15-5-11-18(12-6-15)22(28)29/h1-12,23H",pKaH1,-16.93,,"o HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4',4""-trinitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8104,O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C19H13N3O7/c23-19(13-1-7-16(8-2-13)20(24)25,14-3-9-17(10-4-14)21(26)27)15-5-11-18(12-6-15)22(28)29/h1-12,23H",pKaH1,-17.81,15,"o HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4',4""-trinitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8104,O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C19H13N3O7/c23-19(13-1-7-16(8-2-13)20(24)25,14-3-9-17(10-4-14)21(26)27)15-5-11-18(12-6-15)22(28)29/h1-12,23H",pKaH1,-18.31,30,"o HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4',4""-trinitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8104,O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C19H13N3O7/c23-19(13-1-7-16(8-2-13)20(24)25,14-3-9-17(10-4-14)21(26)27)15-5-11-18(12-6-15)22(28)29/h1-12,23H",pKaH1,-18.84,45,"o HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4',4""-trinitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8105,O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C19H13ClN2O4/c20-19(14-4-2-1-3-5-14,15-6-10-17(11-7-15)21(23)24)16-8-12-18(13-9-16)22(25)26/h1-13H",pKaH1,-13.1,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylchloromethane, 4,4'-dinitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8105,O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C19H13ClN2O4/c20-19(14-4-2-1-3-5-14,15-6-10-17(11-7-15)21(23)24)16-8-12-18(13-9-16)22(25)26/h1-13H",pKaH1,-13.22,15,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylchloromethane, 4,4'-dinitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8105,O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C19H13ClN2O4/c20-19(14-4-2-1-3-5-14,15-6-10-17(11-7-15)21(23)24)16-8-12-18(13-9-16)22(25)26/h1-13H",pKaH1,-13.46,30,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylchloromethane, 4,4'-dinitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8105,O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C19H13ClN2O4/c20-19(14-4-2-1-3-5-14,15-6-10-17(11-7-15)21(23)24)16-8-12-18(13-9-16)22(25)26/h1-13H",pKaH1,-13.8,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylchloromethane, 4,4'-dinitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8106,O=P(c1ccccc1)(c1ccccc1)c1ccccc1,"InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H",pKaH1,-2.1,25,Ho scale aq. H2SO4 solutions,DISTRIB.,Uncertain,K22,,,Triphenyl phosphine oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8107,O=c1cccccc1O,"InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)",pKaH1,-0.53,,Ho scale,O6,Uncertain,B39,,,Tropolone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp8108,O=c1cccccc1,InChI=1S/C7H6O/c8-7-5-3-1-2-4-6-7/h1-6H,pKaH1,-0.6,,Insufficient details,O,Uncertain,K18a,,,Tropone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp8109,c1ccc[cH+]cc1,InChI=1S/C7H7/c1-2-4-6-7-5-3-1/h1-7H/q+1,pKR,4.7,,pKR for pseudo-base formation,E3dg,Uncertain,D14,,,Tropylium cation,"['chemaxon_name1', 'pubchem_name1']",2,,perrin_supp,,other,, -perrin_supp8110,O=c1c2ccccc2oc2ccccc12,InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,pKaH1,-4.85,15,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Xanthone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8110,O=c1c2ccccc2oc2ccccc12,InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,pKaH1,-4.81,30,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Xanthone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8110,O=c1c2ccccc2oc2ccccc12,InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,pKaH1,-4.78,45,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Xanthone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8110,O=c1c2ccccc2oc2ccccc12,InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,pKaH1,-4.08,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,Xanthone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8111,OC1c2ccccc2Oc2ccccc21,"InChI=1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H",pKaH1,-0.36,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Xanthydrol,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 -perrin_supp8111,OC1c2ccccc2Oc2ccccc21,"InChI=1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H",pKaH1,-0.34,15,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Xanthydrol,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 -perrin_supp8111,OC1c2ccccc2Oc2ccccc21,"InChI=1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H",pKaH1,-0.06,30,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Xanthydrol,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 -perrin_supp8111,OC1c2ccccc2Oc2ccccc21,"InChI=1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H",pKaH1,-0.04,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Xanthydrol,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 -perrin_supp8113,c1ccc2[o+]c3ccccc3cc2c1,InChI=1S/C13H9O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H/q+1,pKR,-0.83,,pKR for pseudo-base function,,,D8,,,Xanthylium cation,['manual_no_smiles'],1,,perrin_supp,,other,, -perrin_supp8114,C[N+](C)=c1ccc2nc3ccc(N)cc3sc-2c1.[Cl-],"InChI=1S/C14H13N3S.ClH/c1-17(2)10-4-6-12-14(8-10)18-13-7-9(15)3-5-11(13)16-12;/h3-8,15H,1-2H3;1H",pKaH2,7.2,,"Second protonation, triplet state, flash-spectroscopy -",,,F3,,,Azure A,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp8115,CNc1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-],"InChI=1S/C15H15N3S.ClH/c1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12;/h4-9H,1-3H3;1H",pKaH2,7.4,,"Second protonation, triplet state, flash-spectroscopy -",,,F3,,,Azure B,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp8116,CN=c1ccc2[nH+]c3ccc(N)cc3sc-2c1.[Cl-],"InChI=1S/C13H11N3S.ClH/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11;/h2-7H,14H2,1H3;1H",pKaH2,7,,"Second protonation, triplet state, flash-spectroscopy -",,,F3,,,Azure C,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp8118,Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O,"InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3",pKaH1,1.26,25,,O,Uncertain,S40,,,o-Cresol Red,"['cirpy_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, -perrin_supp8119,Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3",pKaH1,1.59,25,,O,Uncertain,S40,,,m-Cresol Purple,"['cirpy_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, -perrin_supp8119,Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3",pKaH1,1.57,,,,,C24,,,m-Cresol Purple,"['cirpy_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, -perrin_supp8122,O=S(=O)([O-])c1cccc(N=Nc2ccc(Nc3ccccc3)cc2)c1.[Na+],"InChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14;/h1-13,19H,(H,22,23,24);/q;+1/p-1",pKaH1,1.5,not_stated,I=0.5(NaClO4),O,Uncertain,B1,,,Metanil Yellow,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp8123,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-],"InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1",pKaH1,-0.15,35.4,"I=0.2(HCl), extrapolation to C=0, dye is strongly self-associated",O6,Uncertain,G9,,,Methylene Blue,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp8123,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-],"InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1",pKa1,7.5,,"Second protonation, triplet state, flash spectroscopy",,,F3,,,Methylene Blue,['manual_inconsistent'],1,,perrin_supp,,A,, -perrin_supp8125,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+],"InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1/b16-15+;",pKaH1,3.47,,I=0,,,P13,,,Methyl Orange,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp8126,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+],"InChI=1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4",pKaH1,7.8,,,,,A2,,,Methylthymol Blue,"['chemaxon_name1', 'cirpy_name1']",2,,perrin_supp,,AH,, -perrin_supp8127,CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1.[Cl-],"InChI=1S/C20H20N3O.ClH/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;/h5-12H,3-4,21H2,1-2H3;1H/q+1;/p-1",pKaH2,0.44,22,I=0.1 (phosphate buffer),,,S8,,,Nile Blue,"['chemaxon_name1', 'cirpy_name1']",2,,perrin_supp,,AH,~22, -perrin_supp8127,CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1.[Cl-],"InChI=1S/C20H20N3O.ClH/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;/h5-12H,3-4,21H2,1-2H3;1H/q+1;/p-1",pKaH3,-4.96,22,In aq. H2SO4 solutions. The monocation readily dimerises,,,S8,,,Nile Blue,"['chemaxon_name1', 'cirpy_name1']",2,,perrin_supp,,AH,~22,H2SO4 -perrin_supp8128,CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+],"InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1",pKaH1,3.45,not_stated,I=0.5(NaClO4),O,Uncertain,B1,,,Orange III,"['cirpy_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, -perrin_supp8129,Cc1ccc(O)c(N=Nc2ccccn2)c1,"InChI=1S/C12H11N3O/c1-9-5-6-11(16)10(8-9)14-15-12-4-2-3-7-13-12/h2-8,16H,1H3",pKaH1,2.6,,,O,,N7,,,2-(2-Pyridylazo)-4-methylphenol,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8129,Cc1ccc(O)c(N=Nc2ccccn2)c1,"InChI=1S/C12H11N3O/c1-9-5-6-11(16)10(8-9)14-15-12-4-2-3-7-13-12/h2-8,16H,1H3",pKa1,9.15,,,O,,N7,,,2-(2-Pyridylazo)-4-methylphenol,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, -perrin_supp8132,O=S(=O)(O)c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C19H13N3O7S2/c23-19-16(31(27,28)29)10-12-9-13(30(24,25)26)6-7-14(12)18(19)22-21-15-5-1-3-11-4-2-8-20-17(11)15/h1-10,23H,(H,24,25,26)(H,27,28,29)",pKaH1,1.48,20,"I=0.1, C=10-4-10-5M","O5, O6",Uncertain,B33,,,Quinolinazo R,['manual_no_smiles'],1,,perrin_supp,,AH,20+1, -perrin_supp8132,O=S(=O)(O)c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C19H13N3O7S2/c23-19-16(31(27,28)29)10-12-9-13(30(24,25)26)6-7-14(12)18(19)22-21-15-5-1-3-11-4-2-8-20-17(11)15/h1-10,23H,(H,24,25,26)(H,27,28,29)",pKa1,11.49,20,"I=0.1, C=10-4-10-5M","O5, O6",Uncertain,B33,,,Quinolinazo R,['manual_no_smiles'],1,,perrin_supp,,A,20+1, -perrin_supp8133,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1.[Cl-],"InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H",pKaH1,5.53,10,C=10-4-10-5M,O,,F11,,,Rhodamine B,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp8133,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1.[Cl-],"InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H",pKaH1,5.52,10,C=10-4-10-5M,E,,F11,,,Rhodamine B,['manual_inconsistent'],1,,perrin_supp,,AH,10 (assumed), -perrin_supp8134,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-],"InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H",pKaH1,4.94,0,C=10-4-10-5M,O,,F11,,,Rhodamine S,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp8134,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-],"InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H",pKaH1,4.7,0,C=10-4-10-5M,E,,F11,,,Rhodamine S,['manual_inconsistent'],1,,perrin_supp,,AH,0 (assumed), -perrin_supp8135,CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc(N)c(C)cc12.[Cl-],"InChI=1S/C27H29N2O3.ClH/c1-5-29(6-2)18-12-13-21-24(15-18)32-25-16-23(28)17(4)14-22(25)26(21)19-10-8-9-11-20(19)27(30)31-7-3;/h8-16H,5-7,28H2,1-4H3;1H/q+1;/p-1",pKaH1,5.61,,C=10-4-10-5M,O,,F11,,,Rhodamine 3GO,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp8135,CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc(N)c(C)cc12.[Cl-],"InChI=1S/C27H29N2O3.ClH/c1-5-29(6-2)18-12-13-21-24(15-18)32-25-16-23(28)17(4)14-22(25)26(21)19-10-8-9-11-20(19)27(30)31-7-3;/h8-16H,5-7,28H2,1-4H3;1H/q+1;/p-1",pKaH1,5.52,,C=10-4-10-5M,E,,F11,,,Rhodamine 3GO,['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp8136,CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C.[Cl-],"InChI=1S/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1",pKaH1,5.58,,C=10-4-10-5M,O,,F11,,,Rhodamine 6G,"['chemaxon_name1', 'cirpy_name1']",2,,perrin_supp,,AH,, -perrin_supp8136,CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C.[Cl-],"InChI=1S/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1",pKaH1,5.55,,C=10-4-10-5M,E,,F11,,,Rhodamine 6G,"['chemaxon_name1', 'cirpy_name1']",2,,perrin_supp,,AH,, -perrin_supp8137,Nc1ccc2nc3ccc(N)cc3[s+]c2c1.[Cl-],"InChI=1S/C12H10N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6H,13-14H2;1H/q+1;/p-1",pKaH2,6.3,,"second protonation, triplet state, flash-spectroscopy",,,F3,,,Thionine,['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp8138,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3",pKa1,9.186,25,against borax buffer of pK 9.234,O1,Approximate,B53,, Other measurements: H42,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,A,, -perrin_supp8138,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3",pKaH1,1.52,25,against borax buffer of pK 9.234,O,Uncertain,S40,, Other measurements: H42,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp8138,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3",pKaH1,1.78,,against borax buffer of pK 9.234,,,S1,, Other measurements: H42,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp8139,C/C=N/NC(N)=O,"InChI=1S/C3H7N3O/c1-2-5-6-3(4)7/h2H,1H3,(H3,4,6,7)/b5-2+",pKaH1,1.1,25,From variation of hydrolysis constant with pH,Analysis,Uncertain,C25,,,Acetaldehyde semicarbazone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, -perrin_supp8140,CC(C)=NNC(N)=O,"InChI=1S/C4H9N3O/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)",pKaH1,1.33,25,From variation of hydrolysis constant with pH,,Uncertain,C25,,,Acetone semicarbazone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8142,NC(=O)N/N=C/c1ccccc1,"InChI=1S/C8H9N3O/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)/b10-6+",pKaH1,0.96,25,From variation of hydrolysis constant with pH,Analysis,Uncertain,C25,,,Benzaldehyde semicarbazone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8155,c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1,"InChI=1S/C26H28N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-16H,17-22H2",pKaH1,7.19,20,I=0.1,,Uncertain,A35,,,"ethylenediamine, N,N,N',N'-tetrakis-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8155,c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1,"InChI=1S/C26H28N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-16H,17-22H2",pKaH2,4.85,20,I=0.1,,Uncertain,A35,,,"ethylenediamine, N,N,N',N'-tetrakis-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8155,c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1,"InChI=1S/C26H28N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-16H,17-22H2",pKaH3,3.32,20,I=0.1,,Uncertain,A35,,,"ethylenediamine, N,N,N',N'-tetrakis-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8155,c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1,"InChI=1S/C26H28N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-16H,17-22H2",pKaH4,2.85,20,I=0.1,,Uncertain,A35,,,"ethylenediamine, N,N,N',N'-tetrakis-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8156,NC(=O)N/N=C/c1ccco1,"InChI=1S/C6H7N3O2/c7-6(10)9-8-4-5-2-1-3-11-5/h1-4H,(H3,7,9,10)/b8-4+",pKaH1,1.44,25,"From variation of hydrolysis -constant with pH",Analysis,Uncertain,C25,,,Furfural semicarbazone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8158,CN=C(NC)NC(C)=O,"InChI=1S/C5H11N3O/c1-4(9)8-5(6-2)7-3/h1-3H3,(H2,6,7,8,9)",pKaH1,7.5,25,C=0.01M,E3bg,Approximate,M7,,,"guanidine, N-acetyl-N',N""-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8159,CN=C(N(C)C)N(C)C(C)=O,InChI=1S/C7H15N3O/c1-6(11)10(5)7(8-2)9(3)4/h1-5H3,pKaH1,9.1,25,C=0.01M,E3bg,Approximate,M7,,,"guanidine, N-acetyl-N,N',N',N""-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8160,CC(=O)N=C(N(C)C)N(C)C,InChI=1S/C7H15N3O/c1-6(11)8-7(9(2)3)10(4)5/h1-5H3,pKaH1,7.5,25,C=0.01M,E3bg,Approximate,M7,,,"guanidine, N-acetyl-N',N',N"",N""-tetramethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp8161,CN=C(NC)N(C)C(C)=O,"InChI=1S/C6H13N3O/c1-5(10)9(4)6(7-2)8-3/h1-4H3,(H,7,8)",pKaH1,8.93,25,C=0.01M,E3bg,Approximate,M7,,,"guanidine, acetyl-N,N',N""-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8164,CC(=O)NC(=N)NC(C)=O,"InChI=1S/C5H9N3O2/c1-3(9)7-5(6)8-4(2)10/h1-2H3,(H3,6,7,8,9,10)",pKaH1,4.93,23,I=0.01,E3bg,Approximate,T9,,,"guanidine, N,N'-diacetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8165,CN(C)C(N)=N[N+](=O)[O-],"InChI=1S/C3H8N4O2/c1-6(2)3(4)5-7(8)9/h1-2H3,(H2,4,5)",pKaH1,-2.1,not_stated,In aq. HNO3 solutions,NMR,Uncertain,P48,,,"guanidine, 1,1-dimethyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HNO3 -perrin_supp8166,CONC(=N)N,"InChI=1S/C2H7N3O/c1-6-5-2(3)4/h1H3,(H4,3,4,5)",pKaH1,7.46,23,C=0.05m,E3bg,Uncertain,B62,,,"guanidine, N-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+2, -perrin_supp8167,CNC(N)=N[N+](=O)[O-],"InChI=1S/C2H6N4O2/c1-4-2(3)5-6(7)8/h1H3,(H3,3,4,5)",pKaH1,-1.7,not_stated,In aq. HNO3 solutions,NMR,Uncertain,P48,,,"guanidine, 1-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,HNO3 -perrin_supp8169,CN(C)C(=N[N+](=O)[O-])N(C)C,InChI=1S/C5H12N4O2/c1-7(2)5(8(3)4)6-9(10)11/h1-4H3,pKaH1,-0.82,not_stated,"In aq. H2SO4 solutions, Ho"" scale",O6,Uncertain,P48,,,"guanidine, 1,1,3,3-tetramethyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8169,CN(C)C(=N[N+](=O)[O-])N(C)C,InChI=1S/C5H12N4O2/c1-7(2)5(8(3)4)6-9(10)11/h1-4H3,pKaH1,-0.75,not_stated,In aq. HNO3 solution,NMR,Uncertain,P48,,,"guanidine, 1,1,3,3-tetramethyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HNO3 -perrin_supp8172,CC(=O)NNC(=O)[C@@H](N)Cc1ccc(O)cc1,"InChI=1S/C11H15N3O3/c1-7(15)13-14-11(17)10(12)6-8-2-4-9(16)5-3-8/h2-5,10,16H,6,12H2,1H3,(H,13,15)(H,14,17)/t10-/m0/s1",pKaH1,6.93,25,,E3bg,Uncertain,K43,,,"hydrazine, 1-acetyl-2-(L-tyrosyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25(?), -perrin_supp8173,NNC(=O)c1ccccc1,"InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)",pKaH1,2.97,24,"C=0.01M, ""mixed"" constant",E3bg,Uncertain,W5,,,"hydrazine, benzoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+1, -perrin_supp8174,NCC(=O)NCC(=O)NNC(=O)c1ccccc1,"InChI=1S/C11H14N4O3/c12-6-9(16)13-7-10(17)14-15-11(18)8-4-2-1-3-5-8/h1-5H,6-7,12H2,(H,13,16)(H,14,17)(H,15,18)",pKaH1,7.73,24,"C=0.01M, ""mixed"" constants",E3bg,Uncertain,W5,,,"hydrazine, 1-benzoyl-2-glycylglycyl-",['manual_no_smiles'],1,,perrin_supp,,AH,24+1, -perrin_supp8174,NCC(=O)NCC(=O)NNC(=O)c1ccccc1,"InChI=1S/C11H14N4O3/c12-6-9(16)13-7-10(17)14-15-11(18)8-4-2-1-3-5-8/h1-5H,6-7,12H2,(H,13,16)(H,14,17)(H,15,18)",pKa1,9.3,24,"C=0.01M, ""mixed"" constants",E3bg,Uncertain,W5,,,"hydrazine, 1-benzoyl-2-glycylglycyl-",['manual_no_smiles'],1,,perrin_supp,,A,24+1, -perrin_supp8176,NC(Cc1ccccc1)C(=O)NNC(=O)c1ccccc1,"InChI=1S/C16H17N3O2/c17-14(11-12-7-3-1-4-8-12)16(21)19-18-15(20)13-9-5-2-6-10-13/h1-10,14H,11,17H2,(H,18,20)(H,19,21)",pKaH1,6.76,24,"C=0.01M, ""mixed"" constants",E3bg,Uncertain,W5,,,"hydrazine, 1-(N-benzoyl)-2-(DL-phenylalanyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,24+1, -perrin_supp8176,NC(Cc1ccccc1)C(=O)NNC(=O)c1ccccc1,"InChI=1S/C16H17N3O2/c17-14(11-12-7-3-1-4-8-12)16(21)19-18-15(20)13-9-5-2-6-10-13/h1-10,14H,11,17H2,(H,18,20)(H,19,21)",pKa1,9.6,24,"C=0.01M, ""mixed"" constants",E3bg,Uncertain,W5,,,"hydrazine, 1-(N-benzoyl)-2-(DL-phenylalanyl)-",['manual_no_smiles'],1,,perrin_supp,,A,24+1, -perrin_supp8177,NNCc1ccccc1,"InChI=1S/C7H10N2/c8-9-6-7-4-2-1-3-5-7/h1-5,9H,6,8H2",pKaH1,6.83,25,"C=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8179,Cc1ccc(NN)cc1Br,"InChI=1S/C7H9BrN2/c1-5-2-3-6(10-9)4-7(5)8/h2-4,10H,9H2,1H3",pKaH1,5.14,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, (3-bromo-4-methyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp8180,Cc1cc(NN)ccc1Br,"InChI=1S/C7H9BrN2/c1-5-4-6(10-9)2-3-7(5)8/h2-4,10H,9H2,1H3",pKaH1,5.2,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, (4-bromo-3-methyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp8181,Cc1ccc(N(C)N)c(Br)c1,"InChI=1S/C8H11BrN2/c1-6-3-4-8(11(2)10)7(9)5-6/h3-5H,10H2,1-2H3",pKaH1,4.95,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(2-bromo-4-methyl)phenyl-1-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp8182,Cc1ccc(N(C)N)cc1Br,"InChI=1S/C8H11BrN2/c1-6-3-4-7(11(2)10)5-8(6)9/h3-5H,10H2,1-2H3",pKaH1,4.62,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(3-bromo-4-methyl)phenyl-1-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp8183,NN(Br)c1ccccc1,"InChI=1S/C6H7BrN2/c7-9(8)6-4-2-1-3-5-6/h1-5H,8H2",pKaH1,4.54,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (2-bromo)phenyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp8184,NNc1cccc(Br)c1,"InChI=1S/C6H7BrN2/c7-5-2-1-3-6(4-5)9-8/h1-4,9H,8H2",pKaH1,4.84,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (3-bromo)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8185,NNc1ccc(Br)cc1,"InChI=1S/C6H7BrN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2",pKaH1,5.05,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (4-bromo)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8185,NNc1ccc(Br)cc1,"InChI=1S/C6H7BrN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2",pKaH1,-5.6,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"hydrazine, (4-bromo)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8186,CN(N)c1ccccc1Br,"InChI=1S/C7H9BrN2/c1-10(9)7-5-3-2-4-6(7)8/h2-5H,9H2,1H3",pKaH1,4.68,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(o-bromophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8187,CN(N)c1cccc(Br)c1,"InChI=1S/C7H9BrN2/c1-10(9)7-4-2-3-6(8)5-7/h2-5H,9H2,1H3",pKaH1,4.3,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(m-bromophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8188,CN(N)c1ccc(Br)cc1,"InChI=1S/C7H9BrN2/c1-10(9)7-4-2-6(8)3-5-7/h2-5H,9H2,1H3",pKaH1,4.62,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(p-bromophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8189,NNC(=O)CNC(=O)OCc1ccccc1,"InChI=1S/C10H13N3O3/c11-13-9(14)6-12-10(15)16-7-8-4-2-1-3-5-8/h1-5H,6-7,11H2,(H,12,15)(H,13,14)",pKaH1,2.75,24,"C=0.01M, ""mixed"" constant",E3bg,Uncertain,W5,,,"hydrazine, 1-(carbobenzoxyglycyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+1, -perrin_supp8190,NNC(=O)CNC(=O)CNC(=O)OCc1ccccc1,"InChI=1S/C12H16N4O4/c13-16-11(18)7-14-10(17)6-15-12(19)20-8-9-4-2-1-3-5-9/h1-5H,6-8,13H2,(H,14,17)(H,15,19)(H,16,18)",pKaH1,2.7,24,"C=0.01M, ""mixed"" constant",E3bg,Uncertain,W5,,,"hydrazine, 1-(carbobenzoxyglycylglycyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+1, -perrin_supp8191,NC(Cc1ccccc1)C(=O)NNC(=O)CNC(=O)CNC(=O)OCc1ccccc1,"InChI=1S/C21H25N5O5/c22-17(11-15-7-3-1-4-8-15)20(29)26-25-19(28)13-23-18(27)12-24-21(30)31-14-16-9-5-2-6-10-16/h1-10,17H,11-14,22H2,(H,23,27)(H,24,30)(H,25,28)(H,26,29)",pKaH1,6.65,24,"C=0.01M, ""mixed"" constants",E3bg,Uncertain,W5,,,"hydrazine, 1-carbobenzoxyglycylglycyl-2-(DL-phenylalanyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,24+1, -perrin_supp8191,NC(Cc1ccccc1)C(=O)NNC(=O)CNC(=O)CNC(=O)OCc1ccccc1,"InChI=1S/C21H25N5O5/c22-17(11-15-7-3-1-4-8-15)20(29)26-25-19(28)13-23-18(27)12-24-21(30)31-14-16-9-5-2-6-10-16/h1-10,17H,11-14,22H2,(H,23,27)(H,24,30)(H,25,28)(H,26,29)",pKa1,9.54,24,"C=0.01M, ""mixed"" constants",E3bg,Uncertain,W5,,,"hydrazine, 1-carbobenzoxyglycylglycyl-2-(DL-phenylalanyl)-",['manual_no_smiles'],1,,perrin_supp,,A,24+1, -perrin_supp8192,N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)OCc1ccccc1,"InChI=1S/C19H22N4O4/c20-16(11-14-7-3-1-4-8-14)18(25)23-22-17(24)12-21-19(26)27-13-15-9-5-2-6-10-15/h1-10,16H,11-13,20H2,(H,21,26)(H,22,24)(H,23,25)/t16-/m0/s1",pKaH1,6.67,24,"C=0.01M, ""mixed"" constants",E3bg,Uncertain,W5,,,"hydrazine, 1-carbobenzoxyglycyl-2-(L-phenylalanyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,24+1, -perrin_supp8192,N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)OCc1ccccc1,"InChI=1S/C19H22N4O4/c20-16(11-14-7-3-1-4-8-14)18(25)23-22-17(24)12-21-19(26)27-13-15-9-5-2-6-10-15/h1-10,16H,11-13,20H2,(H,21,26)(H,22,24)(H,23,25)/t16-/m0/s1",pKa1,9.7,24,"C=0.01M, ""mixed"" constants",E3bg,Uncertain,W5,,,"hydrazine, 1-carbobenzoxyglycyl-2-(L-phenylalanyl)-",['manual_no_smiles'],1,,perrin_supp,,A,24+1, -perrin_supp8193,CC(C)[C@@H](N)C(=O)NNC(=O)CNC(=O)OCc1ccccc1,"InChI=1S/C15H22N4O4/c1-10(2)13(16)14(21)19-18-12(20)8-17-15(22)23-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9,16H2,1-2H3,(H,17,22)(H,18,20)(H,19,21)/t13-/m1/s1",pKaH1,7.08,24,"C=0.01M, ""mixed"" constants",E3bg,Uncertain,W5,,,"hydrazine, 1-carbobenzoxyglycyl-2-(D-valyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,24+1, -perrin_supp8193,CC(C)[C@@H](N)C(=O)NNC(=O)CNC(=O)OCc1ccccc1,"InChI=1S/C15H22N4O4/c1-10(2)13(16)14(21)19-18-12(20)8-17-15(22)23-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9,16H2,1-2H3,(H,17,22)(H,18,20)(H,19,21)/t13-/m1/s1",pKa1,9.8,24,"C=0.01M, ""mixed"" constants",E3bg,Uncertain,W5,,,"hydrazine, 1-carbobenzoxyglycyl-2-(D-valyl)-",['manual_no_smiles'],1,,perrin_supp,,A,24+1, -perrin_supp8195,NNc1ccccc1C(=O)O,"InChI=1S/C7H8N2O2/c8-9-6-4-2-1-3-5(6)7(10)11/h1-4,9H,8H2,(H,10,11)",pKaH1,3.45,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (2-carboxy)phenyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp8196,NNc1cccc(C(=O)O)c1,"InChI=1S/C7H8N2O2/c8-9-6-3-1-2-5(4-6)7(10)11/h1-4,9H,8H2,(H,10,11)",pKaH1,3.54,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (3-carboxy)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8197,NNc1ccc(C(=O)O)cc1,"InChI=1S/C7H8N2O2/c8-9-6-3-1-5(2-4-6)7(10)11/h1-4,9H,8H2,(H,10,11)",pKaH1,4.13,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (4-carboxy)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8198,CN(N)c1ccccc1C(=O)O,"InChI=1S/C8H10N2O2/c1-10(9)7-5-3-2-4-6(7)8(11)12/h2-5H,9H2,1H3,(H,11,12)",pKaH1,2.63,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(o-carboxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8199,CN(N)c1cccc(C(=O)O)c1,"InChI=1S/C8H10N2O2/c1-10(9)7-4-2-3-6(5-7)8(11)12/h2-5H,9H2,1H3,(H,11,12)",pKaH1,2.9,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(m-carboxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8200,CN(N)c1ccc(C(=O)O)cc1,"InChI=1S/C8H10N2O2/c1-10(9)7-4-2-6(3-5-7)8(11)12/h2-5H,9H2,1H3,(H,11,12)",pKaH1,3.41,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(p-carboxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8201,NN(Cl)c1ccccc1,"InChI=1S/C6H7ClN2/c7-9(8)6-4-2-1-3-5-6/h1-5H,8H2",pKaH1,4.65,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (2-chloro)phenyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp8202,NNc1cccc(Cl)c1,"InChI=1S/C6H7ClN2/c7-5-2-1-3-6(4-5)9-8/h1-4,9H,8H2",pKaH1,4.78,25,In aq. H2SO4 solutions,O2,Approximate,F7,,,"hydrazine, (3-chloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8202,NNc1cccc(Cl)c1,"InChI=1S/C6H7ClN2/c7-5-2-1-3-6(4-5)9-8/h1-4,9H,8H2",pKaH1,4.92,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (3-chloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8202,NNc1cccc(Cl)c1,"InChI=1S/C6H7ClN2/c7-5-2-1-3-6(4-5)9-8/h1-4,9H,8H2",pKaH2,-8.9,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"hydrazine, (3-chloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8203,NNc1ccc(Cl)cc1,"InChI=1S/C6H7ClN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2",pKaH1,4.96,25,In aq. H2SO4 solutions,O2,Approximate,F7,,,"hydrazine, (4-chloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8203,NNc1ccc(Cl)cc1,"InChI=1S/C6H7ClN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2",pKaH1,5.1,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (4-chloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8203,NNc1ccc(Cl)cc1,"InChI=1S/C6H7ClN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2",pKaH2,-6.1,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"hydrazine, (4-chloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8204,CN(N)c1ccccc1Cl,"InChI=1S/C7H9ClN2/c1-10(9)7-5-3-2-4-6(7)8/h2-5H,9H2,1H3",pKaH1,4.78,25,C=0.001M1,E3dg,Approximate,S56,,,"hydrazine, 1-(o-chlorophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8205,CN(N)c1cccc(Cl)c1,"InChI=1S/C7H9ClN2/c1-10(9)7-4-2-3-6(8)5-7/h2-5H,9H2,1H3",pKaH1,4.43,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(m-chlorophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8206,CN(N)c1ccc(Cl)cc1,"InChI=1S/C7H9ClN2/c1-10(9)7-4-2-6(8)3-5-7/h2-5H,9H2,1H3",pKaH1,4.64,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(p-chlorophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8207,N#CCCNN,"InChI=1S/C3H7N3/c4-2-1-3-6-5/h6H,1,3,5H2",pKaH1,5.91,25,"I=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, (2-cyano)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8208,N#Cc1cccc(NN)c1,"InChI=1S/C7H7N3/c8-5-6-2-1-3-7(4-6)10-9/h1-4,10H,9H2",pKaH1,4.47,25,"pKb, extrapolated from dioxan-water values",O5,Approximate,F7,,,"hydrazine, (3-cyano)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,from dioxan-water -perrin_supp8208,N#Cc1cccc(NN)c1,"InChI=1S/C7H7N3/c8-5-6-2-1-3-7(4-6)10-9/h1-4,10H,9H2",pKb,9.5,not_stated,"pKb, extrapolated from dioxan-water values",not stated,Uncertain,W13a,,,"hydrazine, (3-cyano)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,B,,from dioxan-water -perrin_supp8209,N#Cc1ccc(NN)cc1,"InChI=1S/C7H7N3/c8-5-6-1-3-7(10-9)4-2-6/h1-4,10H,9H2",pKaH1,4.25,25,"pKb, extrapolated from dioxan-water values",O5,Approximate,F7,,,"hydrazine, (4-cyano)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,from dioxan-water -perrin_supp8209,N#Cc1ccc(NN)cc1,"InChI=1S/C7H7N3/c8-5-6-1-3-7(10-9)4-2-6/h1-4,10H,9H2",pKb,10.02,not_stated,"pKb, extrapolated from dioxan-water values",not stated,Uncertain,W13a,,,"hydrazine, (4-cyano)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,B,,from dioxan-water -perrin_supp8210,CN(N)c1ccc(Br)cc1Br,"InChI=1S/C7H8Br2N2/c1-11(10)7-3-2-5(8)4-6(7)9/h2-4H,10H2,1H3",pKaH1,4.65,25,C=0.001M1 1,E3dg,Approximate,S56,,,"hydrazine, 1-(2,4-dibromo)phenyl-1-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp8211,NNc1ccc(Cl)cc1Cl,"InChI=1S/C6H6Cl2N2/c7-4-1-2-6(10-9)5(8)3-4/h1-3,10H,9H2",pKaH1,4.3,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, (2,4-dichloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8212,NNc1cc(Cl)ccc1Cl,"InChI=1S/C6H6Cl2N2/c7-4-1-2-5(8)6(3-4)10-9/h1-3,10H,9H2",pKaH1,4.44,25,I=0.001M,E3dg,Approximate,S56,,,"hydrazine, (2,5-dichloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8213,NNc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H6Cl2N2/c7-5-2-1-4(10-9)3-6(5)8/h1-3,10H,9H2",pKaH1,4.8,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, (3,4-dichloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8215,Cc1ccc(NN)c(C)c1,"InChI=1S/C8H12N2/c1-6-3-4-8(10-9)7(2)5-6/h3-5,10H,9H2,1-2H3",pKaH1,5.72,25,C=0.001M200,E3dg,Approximate,S56,,,"hydrazine, (2,4-dimethyl)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8216,CCOC(=O)CNN,"InChI=1S/C4H10N2O2/c1-2-8-4(7)3-6-5/h6H,2-3,5H2,1H3",pKaH1,5.97,25,"C=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, ethoxycarbonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8217,CCOC(=O)N(N)c1ccccc1,"InChI=1S/C9H12N2O2/c1-2-13-9(12)11(10)8-6-4-3-5-7-8/h3-7H,2,10H2,1H3",pKaH1,4.66,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (2-ethoxycarbonyl)phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8218,CCOC(=O)c1cccc(NN)c1,"InChI=1S/C9H12N2O2/c1-2-13-9(12)7-4-3-5-8(6-7)11-10/h3-6,11H,2,10H2,1H3",pKaH1,4.81,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (3-ethoxycarbonyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp8219,CCOC(=O)c1ccc(NN)cc1,"InChI=1S/C9H12N2O2/c1-2-13-9(12)7-3-5-8(11-10)6-4-7/h3-6,11H,2,10H2,1H3",pKaH1,4.65,25,Extrapolation from dioxan/water mixtures,E3dg,Approximate,S55,,,"hydrazine, (4-ethoxycarbonyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,from dioxan/water -perrin_supp8220,CCOC(=O)c1ccccc1N(C)N,"InChI=1S/C10H14N2O2/c1-3-14-10(13)8-6-4-5-7-9(8)12(2)11/h4-7H,3,11H2,1-2H3",pKaH1,4.91,25,C=0.001M,E3dg,Uncertain,S56,,,"hydrazine, 1-(o-ethoxycarbonylphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8221,CCOC(=O)c1cccc(N(C)N)c1,"InChI=1S/C10H14N2O2/c1-3-14-10(13)8-5-4-6-9(7-8)12(2)11/h4-7H,3,11H2,1-2H3",pKaH1,4.45,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(m-ethoxycarbonylphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8222,CCOC(=O)c1ccc(N(C)N)cc1,"InChI=1S/C10H14N2O2/c1-3-14-10(13)8-4-6-9(7-5-8)12(2)11/h4-7H,3,11H2,1-2H3",pKaH1,4.15,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(p-ethoxycarbonylphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8223,CCON(N)c1ccccc1,"InChI=1S/C8H12N2O/c1-2-11-10(9)8-6-4-3-5-7-8/h3-7H,2,9H2,1H3",pKaH1,5.36,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (2-ethoxy)phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8224,CCOc1cccc(NN)c1,"InChI=1S/C8H12N2O/c1-2-11-8-5-3-4-7(6-8)10-9/h3-6,10H,2,9H2,1H3",pKaH1,5.14,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (3-ethoxy)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8225,CCOc1ccc(NN)cc1,"InChI=1S/C8H12N2O/c1-2-11-8-5-3-7(10-9)4-6-8/h3-6,10H,2,9H2,1H3",pKaH1,5.59,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (4-ethoxy)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8229,CCN(N)c1ccccc1,"InChI=1S/C8H12N2/c1-2-10(9)8-6-4-3-5-7-8/h3-7H,2,9H2,1H3",pKaH1,5.16,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-ethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8230,NNCCO,"InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2",pKaH1,7.12,25,"I=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, (2-hydroxy)ethyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp8231,NNc1cccc(I)c1,"InChI=1S/C6H7IN2/c7-5-2-1-3-6(4-5)9-8/h1-4,9H,8H2",pKb,9.23,not_stated,"pKb, extrapolated from dioxan-water values",not stated,Uncertain,W13a,,,"hydrazine, 3-iodophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,,from dioxan-water -perrin_supp8232,NNc1ccc(I)cc1,"InChI=1S/C6H7IN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2",pKb,9.1,not_stated,"pKb, extrapolated from dioxan-water values",not stated,Uncertain,W13a,,,"hydrazine, 4-iodophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,,from dioxan-water -perrin_supp8233,COc1ccccc1NN,"InChI=1S/C7H10N2O/c1-10-7-5-3-2-4-6(7)9-8/h2-5,9H,8H2,1H3",pKaH1,5.53,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (2-methoxy)phenyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp8234,COc1cccc(NN)c1,"InChI=1S/C7H10N2O/c1-10-7-4-2-3-6(5-7)9-8/h2-5,9H,8H2,1H3",pKaH1,5.3,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (3-methoxy)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8235,COc1ccc(NN)cc1,"InChI=1S/C7H10N2O/c1-10-7-4-2-6(9-8)3-5-7/h2-5,9H,8H2,1H3",pKaH1,5.71,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (4-methoxy)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8236,COc1ccccc1N(C)N,"InChI=1S/C8H12N2O/c1-10(9)7-5-3-4-6-8(7)11-2/h3-6H,9H2,1-2H3",pKaH1,5.42,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(o-methoxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8237,COc1cccc(N(C)N)c1,"InChI=1S/C8H12N2O/c1-10(9)7-4-3-5-8(6-7)11-2/h3-6H,9H2,1-2H3",pKaH1,4.9,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(m-methoxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8238,COc1ccc(N(C)N)cc1,"InChI=1S/C8H12N2O/c1-10(9)7-3-5-8(11-2)6-4-7/h3-6H,9H2,1-2H3",pKaH1,5.6,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(p-methoxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8239,CNN(N)c1ccccc1,"InChI=1S/C7H11N3/c1-9-10(8)7-5-3-2-4-6-7/h2-6,9H,8H2,1H3",pKaH2,-4.8,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"hydrazine, α-methylaminophenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8240,Cc1ccc(N(C)N)c(C)c1,"InChI=1S/C9H14N2/c1-7-4-5-9(11(3)10)8(2)6-7/h4-6H,10H2,1-3H3",pKaH1,6.03,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-methyl-1-(2,4-dimethyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp8241,CN(N)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H9N3O2/c1-9(8)6-4-2-3-5-7(6)10(11)12/h2-5H,8H2,1H3",pKaH1,4.32,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-methyl-1-(2-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp8242,CN(N)c1ccccc1,"InChI=1S/C7H10N2/c1-9(8)7-5-3-2-4-6-7/h2-6H,8H2,1H3",pKaH1,4.98,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8243,Cc1ccccc1NN,"InChI=1S/C7H10N2/c1-6-4-2-3-5-7(6)9-8/h2-5,9H,8H2,1H3",pKaH1,5.32,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (2-methyl)phenyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp8244,Cc1cccc(NN)c1,"InChI=1S/C7H10N2/c1-6-3-2-4-7(5-6)9-8/h2-5,9H,8H2,1H3",pKaH1,5.26,25,C=0.001M,O2,Approximate,F7,,,"hydrazine, (3-methyl)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8244,Cc1cccc(NN)c1,"InChI=1S/C7H10N2/c1-6-3-2-4-7(5-6)9-8/h2-5,9H,8H2,1H3",pKaH1,5.43,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (3-methyl)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8245,Cc1ccc(NN)cc1,"InChI=1S/C7H10N2/c1-6-2-4-7(9-8)5-3-6/h2-5,9H,8H2,1H3",pKaH1,5.32,25,C=0.001M,O2,Approximate,F7,,,"hydrazine, (4-methyl)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8245,Cc1ccc(NN)cc1,"InChI=1S/C7H10N2/c1-6-2-4-7(9-8)5-3-6/h2-5,9H,8H2,1H3",pKaH1,5.49,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (4-methyl)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8246,CN(N)c1ccc([SH](=O)=O)cc1,"InChI=1S/C7H10N2O2S/c1-9(8)6-2-4-7(5-3-6)12(10)11/h2-5,12H,8H2,1H3",pKaH1,2.03,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-methyl-1-(4-sulphonylphenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp8247,Cc1ccccc1N(C)N,"InChI=1S/C8H12N2/c1-7-5-3-4-6-8(7)10(2)9/h3-6H,9H2,1-2H3",pKaH1,5.29,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-methyl-1-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8248,Cc1cccc(N(C)N)c1,"InChI=1S/C8H12N2/c1-7-4-3-5-8(6-7)10(2)9/h3-6H,9H2,1-2H3",pKaH1,5.09,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-methyl-1-(m-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8249,Cc1ccc(N(C)N)cc1,"InChI=1S/C8H12N2/c1-7-3-5-8(6-4-7)10(2)9/h3-6H,9H2,1-2H3",pKaH1,5.3,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-methyl-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8250,NNc1cccc2ccccc12,"InChI=1S/C10H10N2/c11-12-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,12H,11H2",pKaH1,5.06,25,,O5,Approximate,F7,,,"hydrazine, naphthyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8251,NNc1ccccc1[N+](=O)[O-],"InChI=1S/C6H7N3O2/c7-8-5-3-1-2-4-6(5)9(10)11/h1-4,8H,7H2",pKaH1,3.5,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (2-nitro)phenyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp8251,NNc1ccccc1[N+](=O)[O-],"InChI=1S/C6H7N3O2/c7-8-5-3-1-2-4-6(5)9(10)11/h1-4,8H,7H2",pKaH2,-7.7,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"hydrazine, (2-nitro)phenyl-",['manual_inconsistent'],1,,perrin_supp,,AH,,H2SO4 -perrin_supp8252,NNc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H7N3O2/c7-8-5-2-1-3-6(4-5)9(10)11/h1-4,8H,7H2",pKaH1,4.39,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (3-nitro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8252,NNc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H7N3O2/c7-8-5-2-1-3-6(4-5)9(10)11/h1-4,8H,7H2",pKaH1,4.36,25,C=0.001M,O5,Approximate,F7,,,"hydrazine, (3-nitro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8253,NNc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2",pKaH1,3.7,25,In aq. H2SO4 solutions,O5,Approximate,F7,,,"hydrazine, (4-nitro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8253,NNc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2",pKaH1,3.94,25,extrapolation from dioxan-water mixtures,E3dg,Uncertain,S55,,,"hydrazine, (4-nitro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8253,NNc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2",pKaH2,-9.2,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"hydrazine, (4-nitro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 -perrin_supp8254,NNCC(F)(F)C(F)(F)C(F)(F)C(F)F,"InChI=1S/C5H6F8N2/c6-2(7)4(10,11)5(12,13)3(8,9)1-15-14/h2,15H,1,14H2",pKaH1,5.34,25,"C=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, (2,2,3,3,4,4,5,5-octafluoro)pentyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8255,NNc1ccc(Oc2ccccc2)cc1,"InChI=1S/C12H12N2O/c13-14-10-6-8-12(9-7-10)15-11-4-2-1-3-5-11/h1-9,14H,13H2",pKb,8.64,not_stated,"pKb, extrapolated from dioxan-water values",not stated,Uncertain,W13a,,,"hydrazine, 4-phenoxyphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,,from dioxan-water -perrin_supp8256,NNc1ccccc1,"InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2",pKaH1,5.2,25,In aq. H2SO4 solutions,"O2, O5",Approximate,F7,," Other measurements: A28, V4","hydrazine, phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8256,NNc1ccccc1,"InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2",pKaH1,5.27,25,C=0.001M,E3dg,Approximate,S55,," Other measurements: A28, V4","hydrazine, phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8256,NNc1ccccc1,"InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2",pKaH2,-5.2,20,In aq. H2SO4 solutions,O6,Uncertain,B70,," Other measurements: A28, V4","hydrazine, phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 -perrin_supp8257,NNCCOc1ccccc1,"InChI=1S/C8H12N2O/c9-10-6-7-11-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2",pKaH1,6.8,25,"C=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, (2-phenyloxy)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8258,C#CCNN,"InChI=1S/C3H6N2/c1-2-3-5-4/h1,5H,3-4H2",pKaH1,5.46,25,"C=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, prop-2-ynyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8259,NNc1ccccc1S(=O)(=O)O,"InChI=1S/C6H8N2O3S/c7-8-5-3-1-2-4-6(5)12(9,10)11/h1-4,8H,7H2,(H,9,10,11)",pKaH1,2.33,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (2-sulpho)phenyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, -perrin_supp8260,NNc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H8N2O3S/c7-8-5-2-1-3-6(4-5)12(9,10)11/h1-4,8H,7H2,(H,9,10,11)",pKaH1,2.43,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (3-sulpho)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8261,NNc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H8N2O3S/c7-8-5-1-3-6(4-2-5)12(9,10)11/h1-4,8H,7H2,(H,9,10,11)",pKaH1,2.61,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (4-sulpho)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8262,CC(NN)C(F)(F)C(F)F,"InChI=1S/C4H8F4N2/c1-2(10-9)4(7,8)3(5)6/h2-3,10H,9H2,1H3",pKaH1,5.59,25,"C=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, (2,2,3,3-tetrafluoro-1-methyl)propyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, -perrin_supp8263,NNCC(F)(F)F,"InChI=1S/C2H5F3N2/c3-2(4,5)1-7-6/h7H,1,6H2",pKaH1,5.38,25,"C=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, (2,2,2-trifluoro)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8265,CC[As](=O)(CC)c1ccccc1,"InChI=1S/C10H15AsO/c1-3-11(12,4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3",pKaH1,2.95,20,C=0.01M,E3bg,Approximate,C11a,,,Phenyldiethylarsine oxide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp8266,CC[As](=O)(CC)c1ccc(Br)cc1,"InChI=1S/C10H14AsBrO/c1-3-11(13,4-2)9-5-7-10(12)8-6-9/h5-8H,3-4H2,1-2H3",pKaH1,2.81,20,C=0.01M,E3bg,Approximate,C11a,,,"phenyldiethylarsine oxide, p-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8267,CC[As](=O)(CC)c1ccc(Cl)cc1,"InChI=1S/C10H14AsClO/c1-3-11(13,4-2)9-5-7-10(12)8-6-9/h5-8H,3-4H2,1-2H3",pKaH1,2.79,20,C=0.01M,E3bg,Approximate,C11a,,,"phenyldiethylarsine oxide, p-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8268,CC[As](=O)(CC)c1ccc(N(C)C)cc1,"InChI=1S/C12H20AsNO/c1-5-13(15,6-2)11-7-9-12(10-8-11)14(3)4/h7-10H,5-6H2,1-4H3",pKaH1,3.61,20,C=0.01M,E3bg,Approximate,C11a,,,"phenyldiethylarsine oxide, p-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8269,CC[As](=O)(CC)c1ccccc1OC,"InChI=1S/C11H17AsO2/c1-4-12(13,5-2)10-8-6-7-9-11(10)14-3/h6-9H,4-5H2,1-3H3",pKaH1,3.39,20,C=0.01M,E3bg,Uncertain,C11a,,,"phenyldiethylarsine oxide, o-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8270,CC[As](=O)(CC)c1ccc(OC)cc1,"InChI=1S/C11H17AsO2/c1-4-12(13,5-2)10-6-8-11(14-3)9-7-10/h6-9H,4-5H2,1-3H3",pKaH1,3.04,20,C=0.01M,E3bg,Uncertain,C11a,,,"phenyldiethylarsine oxide, p-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8271,CC[As](=O)(CC)c1ccc(C)cc1,"InChI=1S/C11H17AsO/c1-4-12(13,5-2)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3",pKaH1,3.15,20,C=0.01M,E3bg,Uncertain,C11a,,,"phenyldiethylarsine oxide, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8272,CC[As](=O)(CC)c1ccccc1[N+](=O)[O-],"InChI=1S/C10H14AsNO3/c1-3-11(13,4-2)9-7-5-6-8-10(9)12(14)15/h5-8H,3-4H2,1-2H3",pKaH1,2.15,20,C=0.01M,E3bg,Uncertain,C11a,,,"phenyldiethylarsine oxide, o-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8273,CC[As](=O)(CC)c1cccc([N+](=O)[O-])c1,"InChI=1S/C10H14AsNO3/c1-3-11(13,4-2)9-6-5-7-10(8-9)12(14)15/h5-8H,3-4H2,1-2H3",pKaH1,1.91,20,C=0.01M,E3bg,Uncertain,C11a,,,"phenyldiethylarsine oxide, m-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8274,CC[As](=O)(CC)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C10H14AsNO3/c1-3-11(13,4-2)9-5-7-10(8-6-9)12(14)15/h5-8H,3-4H2,1-2H3",pKaH1,2.32,20,C=0.01M,E3bg,Approximate,C11a,,,"phenyldiethylarsine oxide, p-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8275,CCC[As](=O)(CCC)c1ccccc1,"InChI=1S/C12H19AsO/c1-3-10-13(14,11-4-2)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3",pKaH1,3,20,C=0.01M,E3bg,Approximate,C11a,,,Phenyldi-n-propylarsine oxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8276,CCC[As](=O)(CCC)c1ccc(C)cc1,"InChI=1S/C13H21AsO/c1-4-10-14(15,11-5-2)13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3",pKaH1,3.06,20,C=0.01M,E3bg,Approximate,C11a,,,"phenyldi-n-propylarsine oxide, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, -perrin_supp8279,C/C(=N\NC(N)=O)C(=O)O,"InChI=1S/C4H7N3O3/c1-2(3(8)9)6-7-4(5)10/h1H3,(H,8,9)(H3,5,7,10)/b6-2+",pKaH1,0.59,25,From variation of hydrolysis constant with pH,Analysis,Uncertain,C25,,,Pyruvic acid semicarbazone,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, -perrin_supp8280,NNC(N)=O,"InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)",pKaH1,3.65,not_stated,"I=0.5, titration of hydrochloride",E3ag,Uncertain,C32,,,Semicarbazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8280,NNC(N)=O,"InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)",pKaH1,4.26,0,"C=0.1M, corrected from I=0.08 pH at half-neutralisation taken",E3bg,Uncertain,B32,,,Semicarbazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8280,NNC(N)=O,"InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)",pKaH1,3.52,24,"C=0.1M, corrected from I=0.08 pH at half-neutralisation taken",E3bg,Uncertain,B32,,,Semicarbazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8280,NNC(N)=O,"InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)",pKaH1,2.9,40.2,Hydrolysis of methyl acetate,CAT.,Uncertain,W22,,,Semicarbazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8290,O=[As](c1ccccc1)(c1ccccc1)c1ccccc1,"InChI=1S/C18H15AsO/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H",pKaH1,2.1,20,C=0.01M,E3bg,Uncertain,C11a,,,Triphenylarsine oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8293,Nc1ccccc(=O)c1,"InChI=1S/C7H7NO/c8-6-3-1-2-4-7(9)5-6/h1-5H,8H2",pKaH1,3.46,20,No details,,Uncertain,S23,,,"tropone, 3-amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, -perrin_supp8294,NC(N)=O,"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)",pKaH1,0.18,not_stated,,O2,Uncertain,P8,,,Urea,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, -perrin_supp8296,NC(=O)Nc1ccccc1,"InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)",pKaH1,-1.45,25,"HA scale, aq. H2SO4 solutions",O6,Uncertain,E3,,,"urea, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 -serjeant2001,C=O,InChI=1S/CH2O/c1-2/h1H2,pKa1,13.27,25,(pK of hydrate),C3,Approximate,B54,,,Methanal,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formaldehyde,serjeant,,A,, -serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.737,25,m=0.0003-0.05,"C2, R1b",Reliable,B53,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,, -serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.739,25,m=0.0003-0.05,E1e,Reliable,P87,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,, -serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.71,25,m=0.0003-0.05,O2,Approximate,B50,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,, -serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.76,25,m=0.0003-0.05,"C1, R4",Uncertain,H7,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,, -serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.56,25,"I=1.0(KCl), mixed constant",E3bg,Approximate,S18,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,, -serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.75,25,"I=1.0(KCl), mixed constant",E3bg,Uncertain,G24,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,, -serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,4.2,25,"I=1.0(KCl), mixed constant",E3bg,Uncertain,G24,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,,D2O -serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.75,25,Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,,D2O -serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,4.21,25,Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,,D2O -serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.772,25,Methanoic acid-d. m=0.0003-0.05,"C2, R1b",Reliable,B53,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,, -serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.76,25,Methanoic acid-d,O2,Approximate,B50,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,, -serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.61,25,"m=0.0003-0.05 -P=1000 (atm)","C1, R4",Uncertain,H7,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,1000 (atm),A,, -serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.49,25,"m=0.0003-0.05 -P=2000 (atm)","C1, R4",Uncertain,H7,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,2000 (atm),A,, -serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.38,25,"m=0.0003-0.05 -P=3000 (atm)","C1, R4",Uncertain,H7,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,3000 (atm),A,, -serjeant2003,O=COO,"InChI=1S/CH2O3/c2-1-4-3/h1,3H",pKa1,7.1,19.5,C=0.1,E3bg,Uncertain,E27,,,Peroxymethanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",5,Performic acid,serjeant,,A,, -serjeant2004,CO,"InChI=1S/CH4O/c1-2/h2H,1H3",pKa1,15.5,25,,C3,Uncertain,B8,,,Methanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2004,CO,"InChI=1S/CH4O/c1-2/h2H,1H3",pKa1,15.09,25,,KIN,Uncertain,M126,,,Methanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2005,COO,"InChI=1S/CH4O2/c1-3-2/h2H,1H3",pKa1,11.5,20,,O5,Uncertain,E27,,,Methyl hydroperoxide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, -serjeant2006,CS,"InChI=1S/CH4S/c1-2/h2H,1H3",pKa1,10.33,25,"1% ethanol, gas solubility method",,Uncertain,K57,,,Methanethiol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant2007,O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-],InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H,pKa1,0.14,20,"In aqueous HClO4, Ho scale",O6,Uncertain,T58a,,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,HClO4 -serjeant2007,O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-],InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H,pKa1,0.06,25.5,Mixed constant,O5,Uncertain,H5,,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2007,O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-],InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H,pKa1,0.05,9.6,Mixed constant,O5,Uncertain,H5,,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2007,O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-],InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H,pKa1,0.23,5,"In aqueous HC, Ho scale",O6,Uncertain,"N39, S82",Thermodynamic quantities are derived from the results,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2007,O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-],InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H,pKa1,0.17,20,"In aqueous HC, Ho scale",O6,Uncertain,"N39, S82",Thermodynamic quantities are derived from the results,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2007,O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-],InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H,pKa1,0.11,40,"In aqueous HC, Ho scale",O6,Uncertain,"N39, S82",Thermodynamic quantities are derived from the results,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2007,O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-],InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H,pKa1,0.02,60,"In aqueous HC, Ho scale",O6,Uncertain,"N39, S82",Thermodynamic quantities are derived from the results,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2008,O=[N+]([O-])C[N+](=O)[O-],InChI=1S/CH2N2O4/c4-2(5)1-3(6)7/h1H2,pKa1,3.63,20,I=0.06,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2008,O=[N+]([O-])C[N+](=O)[O-],InChI=1S/CH2N2O4/c4-2(5)1-3(6)7/h1H2,pKa1,3.72,5,I=0.06,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2008,O=[N+]([O-])C[N+](=O)[O-],InChI=1S/CH2N2O4/c4-2(5)1-3(6)7/h1H2,pKa1,3.6,20,I=0.06,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2008,O=[N+]([O-])C[N+](=O)[O-],InChI=1S/CH2N2O4/c4-2(5)1-3(6)7/h1H2,pKa1,3.51,40,I=0.06,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2008,O=[N+]([O-])C[N+](=O)[O-],InChI=1S/CH2N2O4/c4-2(5)1-3(6)7/h1H2,pKa1,3.43,60,I=0.06,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2008,O=[N+]([O-])C[N+](=O)[O-],InChI=1S/CH2N2O4/c4-2(5)1-3(6)7/h1H2,pKa1,3.57,25,I=0.06,O5,Approximate,A7,,,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2009,C[N+](=O)[O-],InChI=1S/CH3NO2/c1-2(3)4/h1H3,pKa1,10.45,10,"C=0.005-0.017, mixed constant",E3bg,Approximate,T67,,,"methane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2009,C[N+](=O)[O-],InChI=1S/CH3NO2/c1-2(3)4/h1H3,pKa1,10.33,18,"C=0.005-0.017, mixed constant",E3bg,Approximate,T67,,,"methane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2009,C[N+](=O)[O-],InChI=1S/CH3NO2/c1-2(3)4/h1H3,pKa1,10.21,25,"C=0.005-0.017, mixed constant",E3bg,Approximate,T67,,,"methane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2009,C[N+](=O)[O-],InChI=1S/CH3NO2/c1-2(3)4/h1H3,pKa1,10.24,25,"C=0.005-0.017, mixed constant",E3bg,Approximate,W22,,,"methane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2010,O=CNO,"InChI=1S/CH3NO2/c3-1-2-4/h1,4H,(H,2,3)",pKa1,8.65,,I=0.2(NaCl),E3bg,Uncertain,C72,,,Methanohydroxamic acid,['manual_inconsistent'],1,Formohydroxamic acid,serjeant,,A,, -serjeant2011,NC(=S)S,"InChI=1S/CH3NS2/c2-1(3)4/h(H3,2,3,4)",pKa1,2.95,25,C=0.002-0.01,C2,Approximate,G4,,,"methanedithioic acid, amino-",['manual_inconsistent'],1,Dithiocarbamic acid,serjeant,,A,, -serjeant2012,O=S(O)CO,"InChI=1S/CH4O3S/c2-1-5(3)4/h2H,1H2,(H,3,4)",pKa1,1.65,20,"C=0.1, mixed constant",E3bg,Approximate,R54,,,"methanesulfinic acid, hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2013,O=C(O)[GeH3],"InChI=1S/CH4GeO2/c2-1(3)4/h2H3,(H,3,4)",pKa1,3.5,25,Compound decomposes,E3bg,Uncertain,K71,,,"ethanoic acid, 2-germa-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2014,CS(=O)(=O)O,"InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)",pKa1,-1.86,25,,RAM,Uncertain,C64,,,Methanesulfonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2014,CS(=O)(=O)O,"InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)",pKa1,-1.2,25,,NMR,Uncertain,C77,,,Methanesulfonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2015,O=C(P(=O)(O)O)P(=O)(O)O,"InChI=1S/CH4O7P2/c2-1(9(3,4)5)10(6,7)8/h(H2,3,4,5)(H2,6,7,8)",pKa3,5.81,25,"C=0.005, I=0.032-0.25",E3bg,Approximate,G36,,,"methylenediphosphonic acid, oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_nickname1']",3,Carbonyldiphosphonic acid,serjeant,,A,, -serjeant2015,O=C(P(=O)(O)O)P(=O)(O)O,"InChI=1S/CH4O7P2/c2-1(9(3,4)5)10(6,7)8/h(H2,3,4,5)(H2,6,7,8)",pKa4,8.42,25,"C=0.005, I=0.032-0.25",E3bg,Approximate,G36,,,"methylenediphosphonic acid, oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_nickname1']",3,Carbonyldiphosphonic acid,serjeant,,A,, -serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa1,1.87,15,I=0.2(NH4ClO4),,,B106,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa2,7.19,15,I=0.2(NH4ClO4),,,B106,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa1,2.12,25,I=0.2(NH4ClO4),,,B106,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa2,7.29,25,I=0.2(NH4ClO4),,,B106,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa1,2.29,45,I=0.2(NH4ClO4),,,B106,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa2,7.23,45,I=0.2(NH4ClO4),,,B106,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa1,2.41,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,D68,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa2,7.35,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Approximate,D68,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa1,2.48,not_stated,C=0.05,E3bg,Uncertain,B61,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa2,7.34,not_stated,C=0.05,E3bg,Uncertain,B61,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa1,2.35,not_stated,C=0.02,E3bg,Uncertain,C38,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa2,7.1,not_stated,C=0.02,E3bg,Uncertain,C38,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2017,C[As](=O)(O)O,"InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)",pKa2,8.53,25,"C=0.05, I=1.0(KCl), mixed constant",E3bg,Uncertain,S19,,,Methylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2017,C[As](=O)(O)O,"InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)",pKa1,4.58,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Methylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2017,C[As](=O)(O)O,"InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)",pKa2,7.82,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Methylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa1,1.54,25,"M=0.04, mixed constants",E3bg,Uncertain,K67,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa2,6.31,25,"M=0.04, mixed constants",E3bg,Approximate,K67,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa1,1.52,22,"M=0.04, mixed constants",E3bg,Uncertain,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa2,6.58,22.5,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa1,1.45,35,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa1,1.46,58,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa1,1.43,60,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa1,1.6,72,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa2,6.75,1.1,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa2,6.61,11,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa2,6.59,34.2,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa2,6.7,58,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa2,6.71,74.5,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2019,NNC(N)=S,"InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)",pKaH1,1.88,25,"C=0.1, I=1.0(KCl), mixed constant",E3bg,Approximate,S18,,,Thiosemicarbazide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2019,NNC(N)=S,"InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)",pKa1,12.81,25,"I=1.0(KCl), mixed constants",O5,Uncertain,S18,,,Thiosemicarbazide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2019,NNC(N)=S,"InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)",pKa1,13.42,25,"I=1.0(KCl), mixed constants",O5,Uncertain,S18,,,Thiosemicarbazide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O -serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa2,2.49,25,"I=0.5[(CH3)4NCl], concentration constants",E3bg,Approximate,C17,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, -serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa3,6.87,25,"I=0.5[(CH3)4NCl], concentration constants",E3bg,Approximate,C17,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, -serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa4,10.54,25,"I=0.5[(CH3)4NCl], concentration constants",E3bg,Approximate,C17,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, -serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa3,6.87,20,I=0.1 (KCl),E3bg,Uncertain,S48,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,20 (assumed), -serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa4,10.33,20,I=0.1 (KCl),E3bg,Uncertain,S48,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,20 (assumed), -serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa2,3.05,25,"C=0.005, I=0.03-0.25",E3bg,Approximate,G36,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, -serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa3,7.35,25,"C=0.005, I=0.03-0.25",E3bg,Uncertain,G36,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,25 (assumed), -serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa4,10.96,25,"C=0.005, I=0.03-0.25",E3bg,Uncertain,G36,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,25 (assumed), -serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa1,1.7,25,I=0.1 (KCl),"E3bg, R3f",Uncertain,K4,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, -serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa2,2.75,25,I=0.1 (KCl),"E3bg, R3f",Uncertain,K4,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, -serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa3,7.33,25,I=0.1 (KCl),"E3bg, R3f",Approximate,K4,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,25 (assumed), -serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa4,10.42,25,I=0.1 (KCl),"E3bg, R3f",Approximate,K4,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,25 (assumed), -serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa2,2.87,25,I=0.1-1.0[(CH3)4NBr],E3bg,Uncertain,I6,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, -serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa3,7.45,25,I=0.1-1.0[(CH3)4NBr],E3bg,Uncertain,I6,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, -serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa4,10.69,25,I=0.1-1.0[(CH3)4NBr],E3bg,Uncertain,I6,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, -serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa2,3.08,50,I=0.1-1.0[(CH3)4NBr],E3bg,Uncertain,I6,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, -serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa3,7.57,50,I=0.1-1.0[(CH3)4NBr],E3bg,Uncertain,I6,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, -serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa4,10.47,50,I=0.1-1.0[(CH3)4NBr],E3bg,Uncertain,I6,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, -serjeant2021,O=P(O)(O)C(O)P(=O)(O)O,"InChI=1S/CH6O7P2/c2-1(9(3,4)5)10(6,7)8/h1-2H,(H2,3,4,5)(H2,6,7,8)",pKa2,2.74,25,"C=0.005, I=0.032-0.25",E3bg,Approximate,G36,,,"methylenediphosphonic acid, hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2021,O=P(O)(O)C(O)P(=O)(O)O,"InChI=1S/CH6O7P2/c2-1(9(3,4)5)10(6,7)8/h1-2H,(H2,3,4,5)(H2,6,7,8)",pKa3,7.05,25,"C=0.005, I=0.032-0.25",E3bg,Approximate,G36,,,"methylenediphosphonic acid, hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2021,O=P(O)(O)C(O)P(=O)(O)O,"InChI=1S/CH6O7P2/c2-1(9(3,4)5)10(6,7)8/h1-2H,(H2,3,4,5)(H2,6,7,8)",pKa4,10.56,25,"C=0.005, I=0.032-0.25",E3bg,Approximate,G36,,,"methylenediphosphonic acid, hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2022,COP(=O)(O)OP(=O)(O)OP(=O)(O)O,"InChI=1S/CH7O10P3/c1-9-13(5,6)11-14(7,8)10-12(2,3)4/h1H3,(H,5,6)(H,7,8)(H2,2,3,4)",pKa1,6.45,20,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,S24,,,Methyl tetrahydrogen triphosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2023,O=[N+]([O-])C(Cl)Cl,InChI=1S/CHCl2NO2/c2-1(3)4(5)6/h1H,pKa1,5.99,25,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"methane, dichloronitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2023,O=[N+]([O-])C(Cl)Cl,InChI=1S/CHCl2NO2/c2-1(3)4(5)6/h1H,pKa1,5.98,40,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"methane, dichloronitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2024,O=[N+]([O-])C(F)F,InChI=1S/CHF2NO2/c2-1(3)4(5)6/h1H,pKa1,12.4,not_stated,,,Very uncertain,K39,,,"methane, difluoronitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2025,O=[N+]([O-])C(Cl)[N+](=O)[O-],InChI=1S/CHClN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.8,25,I=0.06,O5,Approximate,A7,,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2025,O=[N+]([O-])C(Cl)[N+](=O)[O-],InChI=1S/CHClN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.67,5,Mixed constant,O5,Approximate,I24,,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2025,O=[N+]([O-])C(Cl)[N+](=O)[O-],InChI=1S/CHClN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.53,20,Mixed constant,O5,Approximate,I24,,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2025,O=[N+]([O-])C(Cl)[N+](=O)[O-],InChI=1S/CHClN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.36,40,Mixed constant,O5,Approximate,I24,,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2025,O=[N+]([O-])C(Cl)[N+](=O)[O-],InChI=1S/CHClN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.28,60,Mixed constant,O5,Approximate,I24,,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2025,O=[N+]([O-])C(Cl)[N+](=O)[O-],InChI=1S/CHClN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.62,9.3,Mixed constant,O5,Uncertain,H5,,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2025,O=[N+]([O-])C(Cl)[N+](=O)[O-],InChI=1S/CHClN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.8,25.5,Mixed constant,O5,Uncertain,H5,,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2026,O=[N+]([O-])C(Br)[N+](=O)[O-],InChI=1S/CHBrN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.6,20,Mixed constant,O5,Uncertain,I24,,,"methane, bromodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2026,O=[N+]([O-])C(Br)[N+](=O)[O-],InChI=1S/CHBrN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.64,10.3,Mixed constant,O5,Uncertain,H5,,,"methane, bromodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2026,O=[N+]([O-])C(Br)[N+](=O)[O-],InChI=1S/CHBrN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.47,25.3,Mixed constant,O5,Uncertain,H5,,,"methane, bromodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2026,O=[N+]([O-])C(Br)[N+](=O)[O-],InChI=1S/CHBrN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.58,20,Mixed constant,O5,Uncertain,T58a,,,"methane, bromodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2027,O=[N+]([O-])C(I)[N+](=O)[O-],InChI=1S/CHIN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.19,20,,O5,Uncertain,T58a,,,"methane, iododinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2028,O=[N+]([O-])C(F)[N+](=O)[O-],InChI=1S/CHFN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,8.31,5,,O5,Approximate,S80,Thermodynamic quantities are derived from the results,,"methane, fluorodinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2028,O=[N+]([O-])C(F)[N+](=O)[O-],InChI=1S/CHFN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,7.7,20,,O5,Approximate,S80,Thermodynamic quantities are derived from the results,,"methane, fluorodinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2028,O=[N+]([O-])C(F)[N+](=O)[O-],InChI=1S/CHFN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,6.99,40,,O5,Approximate,S80,Thermodynamic quantities are derived from the results,,"methane, fluorodinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2028,O=[N+]([O-])C(F)[N+](=O)[O-],InChI=1S/CHFN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,6.37,60,,O5,Approximate,S80,Thermodynamic quantities are derived from the results,,"methane, fluorodinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2029,O=[N+]([O-])CCl,InChI=1S/CH2ClNO2/c2-1-3(4)5/h1H2,pKa1,7.2,25,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"methane, chloronitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2029,O=[N+]([O-])CCl,InChI=1S/CH2ClNO2/c2-1-3(4)5/h1H2,pKa1,7.16,40,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"methane, chloronitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2030,OP(O)C(F)(F)F,"InChI=1S/CH2F3O2P/c2-1(3,4)7(5)6/h5-6H",pKa1,1.01,25,C=0.0004-0.035,"C2, R1a",Approximate,E16,,,"methylphosphonous acid, trifluoro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2031,O=P(O)(O)C(Cl)(Cl)Cl,"InChI=1S/CH2Cl3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)",pKa2,4.28,25,"C=0.05, I=1.0(KCl), mixed constant",E3bg,Uncertain,S19,,,"methylphosphonic acid, trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2031,O=P(O)(O)C(Cl)(Cl)Cl,"InChI=1S/CH2Cl3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)",pKa1,1.63,not_stated,"C=0.05, I=1.0(KCl), mixed constant",E3,Uncertain,M51,,,"methylphosphonic acid, trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2031,O=P(O)(O)C(Cl)(Cl)Cl,"InChI=1S/CH2Cl3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)",pKa2,4.71,not_stated,"C=0.05, I=1.0(KCl), mixed constant",E3,Uncertain,M51,,,"methylphosphonic acid, trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2032,O=P(O)(O)C(F)(F)F,"InChI=1S/CH2F3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)",pKa1,1.17,not_stated,C=0.05,E3bg,Uncertain,B61,,,"methylphosphonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2032,O=P(O)(O)C(F)(F)F,"InChI=1S/CH2F3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)",pKa2,3.93,not_stated,C=0.05,E3bg,Uncertain,B61,,,"methylphosphonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2032,O=P(O)(O)C(F)(F)F,"InChI=1S/CH2F3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)",pKa1,1.17,25,C=0.0007-0.059,"C2, R1a",Approximate,E16,,,"methylphosphonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2032,O=P(O)(O)C(F)(F)F,"InChI=1S/CH2F3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)",pKa2,3.92,25,C=0.0007-0.059,"C2, R1a",Approximate,E16,,,"methylphosphonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2033,O=[As](O)(O)C(F)(F)F,"InChI=1S/CH2AsF3O3/c3-1(4,5)2(6,7)8/h(H2,6,7,8)",pKa1,1.12,25,C=0.00025-0.05. Calculated from data in E15,"C2, R1a",Approximate,E16,,,"methylarsonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2033,O=[As](O)(O)C(F)(F)F,"InChI=1S/CH2AsF3O3/c3-1(4,5)2(6,7)8/h(H2,6,7,8)",pKa2,5.5,25,C=0.00025-0.05. Calculated from data in E15,"C2, R1a",Uncertain,E16,,,"methylarsonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant2034,O=P(O)(O)C(Cl)Cl,"InChI=1S/CH3Cl2O3P/c2-1(3)7(4,5)6/h1H,(H2,4,5,6)",pKa2,4.97,25,"C=0.05, I=1.0(KCl), mixed constant",E3bg,Uncertain,S19,,,"methylphosphonic acid, dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2034,O=P(O)(O)C(Cl)Cl,"InChI=1S/CH3Cl2O3P/c2-1(3)7(4,5)6/h1H,(H2,4,5,6)",pKa1,1.14,not_stated,"C=0.05, I=1.0(KCl), mixed constant",,Uncertain,"E3, M51",,,"methylphosphonic acid, dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2034,O=P(O)(O)C(Cl)Cl,"InChI=1S/CH3Cl2O3P/c2-1(3)7(4,5)6/h1H,(H2,4,5,6)",pKa2,5.58,not_stated,"C=0.05, I=1.0(KCl), mixed constant",,Uncertain,"E3, M51",,,"methylphosphonic acid, dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2035,O=P(O)(O)CCl,"InChI=1S/CH4ClO3P/c2-1-6(3,4)5/h1H2,(H2,3,4,5)",pKa1,1.51,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,D68,,,"methylphosphonic acid, chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2035,O=P(O)(O)CCl,"InChI=1S/CH4ClO3P/c2-1-6(3,4)5/h1H2,(H2,3,4,5)",pKa2,6.17,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Approximate,D68,,,"methylphosphonic acid, chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant2036,O=P(O)(O)C(Cl)(Cl)P(=O)(O)O,"InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)",pKa3,6.11,25,"C=0.005, I=0.0032-0.25. Possibly hydrolysis during titration",E3bg,Uncertain,G36,,,"methylenediphosphonic acid, dichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2036,O=P(O)(O)C(Cl)(Cl)P(=O)(O)O,"InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)",pKa4,9.78,25,"C=0.005, I=0.0032-0.25. Possibly hydrolysis during titration",E3bg,Uncertain,G36,,,"methylenediphosphonic acid, dichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2037,O=P(O)(O)C(Br)P(=O)(O)O,"InChI=1S/CH5BrO6P2/c2-1(9(3,4)5)10(6,7)8/h1H,(H2,3,4,5)(H2,6,7,8)",pKa2,2.2,25,I=0.032,E3bg,Uncertain,G36,,,"methylenediphosphonic acid, bromo-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2037,O=P(O)(O)C(Br)P(=O)(O)O,"InChI=1S/CH5BrO6P2/c2-1(9(3,4)5)10(6,7)8/h1H,(H2,3,4,5)(H2,6,7,8)",pKa3,6.55,25,I=0.032,E3bg,Uncertain,G36,,,"methylenediphosphonic acid, bromo-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2037,O=P(O)(O)C(Br)P(=O)(O)O,"InChI=1S/CH5BrO6P2/c2-1(9(3,4)5)10(6,7)8/h1H,(H2,3,4,5)(H2,6,7,8)",pKa4,10.15,25,I=0.032,E3bg,Uncertain,G36,,,"methylenediphosphonic acid, bromo-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2038,NCP(=O)(O)O,"InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)",pKaH1,1.85,not_stated,C=0.02,E3bg,Uncertain,C38,,,"methylphosphonic acid, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2038,NCP(=O)(O)O,"InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)",pKa1,5.35,not_stated,C=0.02,E3bg,Uncertain,C38,,,"methylphosphonic acid, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2038,NCP(=O)(O)O,"InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)",pKa2,10,not_stated,C=0.02,E3bg,Uncertain,C38,,,"methylphosphonic acid, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2039,O=[N+]([O-])C(F)Cl,InChI=1S/CHClFNO2/c2-1(3)4(5)6/h1H,pKa1,10.14,25,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"methane, chlorofluoronitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2039,O=[N+]([O-])C(F)Cl,InChI=1S/CHClFNO2/c2-1(3)4(5)6/h1H,pKa1,9.92,40,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"methane, chlorofluoronitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2040,O=CC(=O)O,"InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)",pKa1,3.18,20,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,P82,,,"acetic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Glyoxylic acid,serjeant,,A,, -serjeant2040,O=CC(=O)O,"InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)",pKa1,3.46,25,"I=0.1(NaClO4), concentration constant",E3bg,Uncertain,O8,Thermodynamic data are also given,,"acetic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Glyoxylic acid,serjeant,,A,, -serjeant2040,O=CC(=O)O,"InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)",pKa1,2.98,25,"I=0.5(KCl), mixed constant",E3bg,Approximate,L28,,,"acetic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Glyoxylic acid,serjeant,,A,, -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.244,0,"C=0.02, I=0.1(NaClO4) -Other values in D44, K69, L37 and L77","E1b,R3d",Reliable,M3,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.252,15,"C=0.02, I=0.1(NaClO4) -Other values in D44, K69, L37 and L77","E1b,R3d",Reliable,M3,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.252,25,"C=0.02, I=0.1(NaClO4) -Other values in D44, K69, L37 and L77","E1b,R3d",Reliable,M3,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.286,35,"C=0.02, I=0.1(NaClO4) -Other values in D44, K69, L37 and L77","E1b,R3d",Reliable,M3,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.295,45,"C=0.02, I=0.1(NaClO4) -Other values in D44, K69, L37 and L77","E1b,R3d",Reliable,M3,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.1,25,"C=0.005, I=1.0(KNO2), concentration constants",E3bg,Uncertain,R5,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa2,3.62,25,"C=0.005, I=1.0(KNO2), concentration constants",E3bg,Approximate,R5,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,25 (assumed), -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.13,25,"C=0.005, I=1.0(KNO2), concentration constants",E3bg,Approximate,N2,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa2,3.85,25,"C=0.005, I=1.0(KNO2), concentration constants",E3bg,Approximate,N2,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1,25,"C=0.02, I=0.5(LiClO4), concentration constants",E3bg,Uncertain,D33,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa2,3.5,25,"C=0.02, I=0.5(LiClO4), concentration constants",E3bg,Approximate,D33,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,25 (assumed), -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.32,5,"I=0.5(NaClO4), concentration constants",E3ag,Uncertain,B36,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa2,3.63,5,"I=0.5(NaClO4), concentration constants",E3ag,Uncertain,B36,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.23,15,"I=0.5(NaClO4), concentration constants",E3ag,Uncertain,B36,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa2,3.65,15,"I=0.5(NaClO4), concentration constants",E3ag,Uncertain,B36,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.2,25,"I=0.5(NaClO4), concentration constants",E3ag,Uncertain,B36,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa2,3.67,25,"I=0.5(NaClO4), concentration constants",E3ag,Uncertain,B36,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.37,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,M2,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa2,3.81,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,M2,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.08,25,"C=0.02, I=1.0(NaClO4)",E3bg,Approximate,M101,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa2,3.55,25,"C=0.02, I=1.0(NaClO4)",E3bg,Approximate,M101,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.26,25,"C=0.02, I=3.0 concentration constants",E3bg,Approximate,M101,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,25 (assumed), -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa2,3.8,25,"C=0.02, I=3.0 concentration constants",E3bg,Approximate,M101,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,25 (assumed), -serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.32,25,"C=0.02, I=0.1(NaClO4)",E3bg,Approximate,M101,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,25 (assumed), -serjeant2042,CC=O,"InChI=1S/C2H4O/c1-2-3/h2H,1H3",pKa1,13.57,25,pK of hydrate,C3,Approximate,B54,,,Ethanal,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetaldehyde,serjeant,,A,, -serjeant2042,CC=O,"InChI=1S/C2H4O/c1-2-3/h2H,1H3",pKa1,13.48,25,Based on=hydrate content of 55%,C3,Uncertain,B52,,,Ethanal,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetaldehyde,serjeant,,A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.757,25,"Acetic acid-d3-0d. m=0.005-0.05 - -Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",E3bg,Approximate,W29,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.53,25,"Acetic acid-d3-0d. m=0.005-0.05 - -Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",E3bg,Approximate,Y12,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.48,25,"C=0.02, I=0.5(LiClO4), concentration constant",E3bg,Approximate,D33,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.73,25,"C=0.02, I=0.5(LiClO4), concentration constant",E3bg,Uncertain,G24,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,5.25,25,"C=0.02, I=0.5(LiClO4), concentration constant",E3bg,Uncertain,G24,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,,D2O -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.76,25,m=0.01,"C2, R1b",Approximate,E13,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.75,25,m=0.01,C1,Approximate,E14,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.76,25,m=0.01,C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.76,25,P=1 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.58,25,P=1000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1000 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.42,25,P=2000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,2000 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.28,25,P=3000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,3000 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.79,50,P=1 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.6,50,P=1000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1000 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.43,50,P=2000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,2000 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.3,50,P=3000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,3000 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.84,75,P=1 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.64,75,P=1000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1000 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.47,75,P=2000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,2000 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.33,75,P=3000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,3000 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.94,100,P=1 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.71,100,P=1000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1000 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.52,100,P=2000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,2000 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.36,100,P=3000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,3000 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,5.19,150,P=1 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.9,150,P=1000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1000 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.68,150,P=2000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,2000 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.5,150,P=3000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,3000 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,5.49,200,P=1 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,5.13,200,P=1000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1000 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.89,200,P=2000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,2000 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.66,200,P=3000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,3000 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,5.68,225,P=1 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,5.32,225,P=1000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1000 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,5.04,225,P=2000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,2000 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.79,225,P=3000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,3000 (bar),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(0-d),5.313,25,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.772,25,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.76,25,Acetic acid-2-d3. C=0.008-0.115,C1,Approximate,S120,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,~25, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(d3-0d),5.325,25,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.79,50,m=0.01,"C2, R1b",Approximate,E13,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.95,100,m=0.01,"C2, R1b",Approximate,E13,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,5.21,150,m=0.01,"C2, R1b",Approximate,E13,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,5.51,200,m=0.01,"C2, R1b",Approximate,E13,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,5.74,225,m=0.01,"C2, R1b",Approximate,E13,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.65,25,"m=0.01 -P=500 (atm)",C1,Approximate,E14,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,500 (atm),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.56,25,"m=0.01 -P=1000 (atm)",C1,Approximate,E14,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1000 (atm),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.41,25,"m=0.01 -P=2000 (atm)",C1,Approximate,E14,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,2000 (atm),A,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(0-d),5.346,5,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(0-d),5.334,10,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(0-d),5.324,15,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(0-d),5.317,20,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(0-d),5.31,30,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(0-d),5.309,35,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(0-d),5.312,40,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(0-d),5.317,45,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(0-d),5.324,50,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.796,0,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.785,5,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.777,10,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.775,15,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.771,20,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.774,30,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.776,35,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.782,40,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.79,45,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.799,50,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(d3-0d),5.36,5,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(d3-0d),5.348,10,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(d3-0d),5.338,15,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(d3-0d),5.331,20,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(d3-0d),5.323,30,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(d3-0d),5.323,35,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(d3-0d),5.326,40,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(d3-0d),5.33,45,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(d3-0d),5.336,50,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, -serjeant2044,O=C(O)CO,"InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)",pKa1,3.7,30,"I=0.1(KCl), mixed constant",E3bg,Approximate,C23,,,"acetic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycolic acid,serjeant,,A,, -serjeant2044,O=C(O)CO,"InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)",pKa1,3.62,25,I=1.0(NaClO4),E3bg,Approximate,M54,,,"acetic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycolic acid,serjeant,,A,, -serjeant2044,O=C(O)CO,"InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)",pKa1,3.83,25,"I<0.07, based on pK of 5.28 for acetic acid in D2O",O3,Approximate,B51,,,"acetic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycolic acid,serjeant,,A,,D2O -serjeant2044,O=C(O)CO,"InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)",pKa1,4.26,25,"I<0.07, based on pK of 5.28 for acetic acid in D2O",O3,Approximate,B51,,,"acetic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycolic acid,serjeant,,A,,D2O -serjeant2044,O=C(O)CO,"InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)",pKa1,4.27,25,"C=0.02 in D2O, I=0.11, pH of 0.01M DCl in 0.1M NaCl taken as 1.70. -Mixed constant",E3bg,Approximate,L38,,,"acetic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycolic acid,serjeant,,A,,D2O -serjeant2045,CC(=O)OO,"InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3",pKa1,8.2,20,C=0.1,E3bg,Uncertain,E27,,,Peroxyacetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Peracetic acid,serjeant,,A,, -serjeant2046,CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",pKa1,15.93,25,,KIN,Uncertain,M126,,,Ethanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2046,CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",pKa1,15.9,,Extrapolated value from the experimentally determined values of other primary alcohols. The estimated error is +/- 0.2 pK,,Uncertain,B8,,,Ethanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2046,CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",pKa1,16,,Extrapolated value from the experimentally determined values of other primary alcohols. The estimated error is +/- 0.2 pK,C3,Uncertain,L63,,,Ethanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2047,OCCO,"InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2",pKa1,15.4,25,Experimental value,C3,Uncertain,B8,,,"1,2-Ethanediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethylene glycol,serjeant,,A,, -serjeant2047,OCCO,"InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2",pKa1,15.1,25,Corrected for statistical factor,C3,Uncertain,B8,,,"1,2-Ethanediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethylene glycol,serjeant,,A,25 (assumed), -serjeant2048,CCOO,"InChI=1S/C2H6O2/c1-2-4-3/h3H,2H2,1H3",pKa1,11.8,20,,O5,Uncertain,E27,,,Ethyl hydroperoxide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2049,CCS,"InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3",pKa1,10.61,25,C=1x10-4. Heat of ionization=6.42 kcal/mole,O5,Approximate,I20,,,Ethanethiol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2049,CCS,"InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3",pKa1,10.5,20,C=0.01,E3bg,Uncertain,D8,,,Ethanethiol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2050,SCCS,"InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2",pKa1,8.96,30,I=0.1 (KCl),E3ag,Uncertain,L25,,,"1,2-Ethanedithiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2050,SCCS,"InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2",pKa2,10.54,30,I=0.1 (KCl),E3ag,Uncertain,L25,,,"1,2-Ethanedithiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2050,SCCS,"InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2",pKa1,9.05,25,I=0-1(NaCl),E3bg,Uncertain,A71,,,"1,2-Ethanedithiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2050,SCCS,"InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2",pKa2,10.56,25,I=0-1(NaCl),E3bg,Uncertain,A71,,,"1,2-Ethanedithiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2052,O=CC(Cl)(Cl)Cl,"InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H",pKa1,9.66,30,"C=0.01, I=0.1(KCl), mixed constant -(pK values of hydrate)",E3bg,Uncertain,G6,,,"ethanal, trichloro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Chloral,serjeant,,A,, -serjeant2052,O=CC(Cl)(Cl)Cl,"InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H",pKa1,10.04,25,"C=0.01, I=0.1(KCl), mixed constant -(pK values of hydrate)",E3bg,Approximate,B54,,,"ethanal, trichloro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Chloral,serjeant,,A,, -serjeant2052,O=CC(Cl)(Cl)Cl,"InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H",pKa1,9.95,30,"C=0.01, I=0.1(KCl), mixed constant -(pK values of hydrate)",E3bg,Approximate,E18,,,"ethanal, trichloro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Chloral,serjeant,,A,, -serjeant2053,O=CC(F)(F)F,"InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H",pKa1,10.21,25,I=0.01,E3bg,Approximate,S114,,,"ethanal, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2053,O=CC(F)(F)F,"InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H",pKa1,10.19,25,I=0.05,E3bg,Approximate,S114,,,"ethanal, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant2053,O=CC(F)(F)F,"InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H",pKa1,10.01,25,I=1.00 (pK of hydrate),E3bg,Approximate,S114,,,"ethanal, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant2053,O=CC(F)(F)F,"InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H",pKa1,10.22,25,"Ethanal-1-d, trifluoro-. I=0.01",E3bg,Approximate,S114,,,"ethanal, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2053,O=CC(F)(F)F,"InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H",pKa1,10.03,25,"Ethanal-1-d, trifluoro-. I=1.00",E3bg,Approximate,S114,,,"ethanal, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant2054,O=C(O)C(Cl)(Cl)Cl,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.512,25,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2054,O=C(O)C(Cl)(Cl)Cl,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,-0.51,25,C=0.3-3.4,RAM,Uncertain,B100,,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2054,O=C(O)C(Cl)(Cl)Cl,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.532,15,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2054,O=C(O)C(Cl)(Cl)Cl,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.518,20,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2054,O=C(O)C(Cl)(Cl)Cl,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.513,30,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2054,O=C(O)C(Cl)(Cl)Cl,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.513,35,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2054,O=C(O)C(Cl)(Cl)Cl,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.516,40,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2054,O=C(O)C(Cl)(Cl)Cl,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.527,45,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2054,O=C(O)C(Cl)(Cl)Cl,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.528,50,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2054,O=C(O)C(Cl)(Cl)Cl,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.538,55,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2055,O=C(O)C(Br)(Br)Br,"InChI=1S/C2HBr3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.72,25,C=0.16,E3bg,Uncertain,B113,,,"acetic acid, tribromo-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2056,O=C(O)C(F)(F)F,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,1.1,22,C=0.1,REF,Uncertain,G50,,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2056,O=C(O)C(F)(F)F,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.52,25,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2056,O=C(O)C(F)(F)F,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.5,15,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2056,O=C(O)C(F)(F)F,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.52,20,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2056,O=C(O)C(F)(F)F,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.51,30,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2056,O=C(O)C(F)(F)F,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.48,35,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2056,O=C(O)C(F)(F)F,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.47,40,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2056,O=C(O)C(F)(F)F,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.51,45,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2056,O=C(O)C(F)(F)F,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.52,50,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2057,N#CC([N+](=O)[O-])[N+](=O)[O-],InChI=1S/C2HN3O4/c3-1-2(4(6)7)5(8)9/h2H,pKa1,-6.2,25,"In aq. H2SO4, H_ scale",O6,Uncertain,H5,,,"ethanenitrile, 2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,H2SO4 -serjeant2057,N#CC([N+](=O)[O-])[N+](=O)[O-],InChI=1S/C2HN3O4/c3-1-2(4(6)7)5(8)9/h2H,pKa1,-6.22,20,"In aq. HClO4, H_ scale",O6,Uncertain,T58a,,,"ethanenitrile, 2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant2057,N#CC([N+](=O)[O-])[N+](=O)[O-],InChI=1S/C2HN3O4/c3-1-2(4(6)7)5(8)9/h2H,pKa1,-6.4,20,"In aq. H2SO4, H_ scale",O6,Uncertain,I24,,,"ethanenitrile, 2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,H2SO4 -serjeant2058,O=C(O)C(Cl)Cl,"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.35,25,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2058,O=C(O)C(Cl)Cl,"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.3,25,"C=0.16 -Values in mixed solvents also given",E3bg,Uncertain,B113,,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2058,O=C(O)C(Cl)Cl,"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.31,15,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2058,O=C(O)C(Cl)Cl,"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.33,20,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2058,O=C(O)C(Cl)Cl,"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.38,30,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2058,O=C(O)C(Cl)Cl,"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.4,35,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2058,O=C(O)C(Cl)Cl,"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.42,40,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2058,O=C(O)C(Cl)Cl,"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.44,45,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2058,O=C(O)C(Cl)Cl,"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.45,50,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2059,O=C(O)C(Br)Br,"InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.48,25,"C=0.08 -Values in mixed solvents also given",E3bg,Uncertain,B113,,,"acetic acid, dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2060,O=C(O)C(F)F,"InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.13,25,"I=1.0(KCl), mixed constant",E3bg,Approximate,S18,,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2060,O=C(O)C(F)F,"InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.34,25,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2060,O=C(O)C(F)F,"InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.29,15,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2060,O=C(O)C(F)F,"InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.31,20,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2060,O=C(O)C(F)F,"InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.37,30,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2060,O=C(O)C(F)F,"InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.39,35,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2060,O=C(O)C(F)F,"InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.41,40,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2060,O=C(O)C(F)F,"InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.43,45,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2060,O=C(O)C(F)F,"InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.46,50,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2061,O=C(S)C(=O)S,"InChI=1S/C2H2O2S2/c3-1(5)2(4)6/h(H,3,5)(H,4,6)",pKa1,0.91,,Titration of K-salt,E,,P65,,,Ethanebis(thioic acid),['manual_inconsistent'],1,Dithiooxalic acid,serjeant,,A,, -serjeant2061,O=C(S)C(=O)S,"InChI=1S/C2H2O2S2/c3-1(5)2(4)6/h(H,3,5)(H,4,6)",pKa2,2.71,,Titration of K-salt,E,,P65,,,Ethanebis(thioic acid),['manual_inconsistent'],1,Dithiooxalic acid,serjeant,,A,, -serjeant2062,OCC(Cl)(Cl)Cl,"InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2",pKa1,12.24,25,C=0.01-0.11,C3,Approximate,B8,,,"ethanol, 2,2,2-trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2062,OCC(Cl)(Cl)Cl,"InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2",pKa1,12.25,25,C=0.01-0.11,KIN,Uncertain,M126,,,"ethanol, 2,2,2-trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2063,OCC(F)(F)F,"InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2",pKa1,12.37,25,"(in H2O), C=0.004-0.2",C3,Approximate,B6,," Other values in D65, F14, M4 and R26","ethanol, 2,2,2-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2063,OCC(F)(F)F,"InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2",pKa1,13.02,25,"(in 99.5% D20), C=0.009-0.07",C3,Approximate,B6,," Other values in D65, F14, M4 and R26","ethanol, 2,2,2-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O -serjeant2063,OCC(F)(F)F,"InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2",pKa1,12.8,25,Mixed constant,E3bg,Uncertain,K37,," Other values in D65, F14, M4 and R26","ethanol, 2,2,2-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2063,OCC(F)(F)F,"InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2",pKa1,12.5,25,Mixed constant,E3c,Uncertain,M107,," Other values in D65, F14, M4 and R26","ethanol, 2,2,2-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2063,OCC(F)(F)F,"InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2",pKa1,12.39,25,Mixed constant,KIN,Uncertain,M126,," Other values in D65, F14, M4 and R26","ethanol, 2,2,2-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2064,O=C(O)CCl,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.866,25,Equation given for this variation,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2064,O=C(O)CCl,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.84,25,I<0.07,O3,Approximate,B51,, Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2064,O=C(O)CCl,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.33,25,"Based on pK=5.28 for acetic acid -in D2O",O3,Approximate,B51,, Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant2064,O=C(O)CCl,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.7,25,"I=1.0(KCl), mixed constant",E3bg,Approximate,S18,, Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2064,O=C(O)CCl,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.845,15,Equation given for this variation,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2064,O=C(O)CCl,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.9,35,Equation given for this variation,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2064,O=C(O)CCl,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.955,50,Equation given for this variation,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2064,O=C(O)CCl,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.004,60,Equation given for this variation,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2064,O=C(O)CCl,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.062,75,Equation given for this variation,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2064,O=C(O)CCl,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.134,90,Equation given for this variation,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2065,O=C(O)CBr,"InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.92,25,I<0.07,O3,Approximate,B51,,,"acetic acid, bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2065,O=C(O)CBr,"InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.46,25,Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,"acetic acid, bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant2065,O=C(O)CBr,"InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.93,40,Based on pK=5.28 for acetic acid in D2O,E3bg,Approximate,C50,,,"acetic acid, bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O -serjeant2065,O=C(O)CBr,"InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.901,25,Based on pK=5.28 for acetic acid in D2O,,,S88,,,"acetic acid, bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O -serjeant2066,O=C(O)CI,"InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.124,10,,E3bg,Approximate,C50,,,"acetic acid, iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2066,O=C(O)CI,"InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.211,40,,E3bg,Approximate,C50,,,"acetic acid, iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2066,O=C(O)CI,"InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.19,25,I<0.07,O3,Approximate,B51,,,"acetic acid, iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2066,O=C(O)CI,"InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.61,25,Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,"acetic acid, iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant2066,O=C(O)CI,"InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.174,25,Based on pK=5.28 for acetic acid in D2O,,,S88,,,"acetic acid, iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O -serjeant2067,O=C(O)CF,"InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.72,25,I<0.07,O3,Approximate,B51,,,"acetic acid, fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2067,O=C(O)CF,"InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.13,25,Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,"acetic acid, fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant2067,O=C(O)CF,"InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.584,25,Based on pK=5.28 for acetic acid in D2O,,,S88,,,"acetic acid, fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O -serjeant2068,O=C(O)C[N+](=O)[O-],"InChI=1S/C2H3NO4/c4-2(5)1-3(6)7/h1H2,(H,4,5)",pKaH1,1.48,23.5,"C=0.01, I=0.1, concentration constant -Concentration corrected for decarboxylation",O5,Uncertain,F15,,,"acetic acid, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2068,O=C(O)C[N+](=O)[O-],"InChI=1S/C2H3NO4/c4-2(5)1-3(6)7/h1H2,(H,4,5)",pKa1,8.9,23.5,"C=0.0001, I=0.1, concentration constant",O5,Approximate,F15,,,"acetic acid, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,23.5 (assumed), -serjeant2069,O=C(O)CO[N+](=O)[O-],"InChI=1S/C2H3NO5/c4-2(5)1-8-3(6)7/h1H2,(H,4,5)",pKa1,2.26,not_stated,C=0.025,E3bg,Uncertain,M9,,,"acetic acid, nitrooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2070,NC(=O)C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H3N3O5/c3-1(6)2(4(7)8)5(9)10/h2H,(H2,3,6)",pKa1,1.3,20,"In HClO4 solutions, Ho scale",O6,Uncertain,T58a,,,"acetamide, 2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant2071,OCC(Cl)Cl,"InChI=1S/C2H4Cl2O/c3-2(4)1-5/h2,5H,1H2",pKa1,12.89,25,,C3,Approximate,B8,,,"ethanol, 2,2-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2072,CC(=O)S,"InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)",pKa1,3.62,25,C=0.0008 Heat of ionization=0.56 kcal/mole,O5,Approximate,I20,,,Ethanethioic acid,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2073,COC(=S)S,"InChI=1S/C2H4OS2/c1-3-2(4)5/h1H3,(H,4,5)",pKa1,1.55,not_stated,Extrapolated to zero time,O5,Uncertain,Z2,,,"methanedithioic acid, methoxy-",['manual_inconsistent'],1,Xanthic acid methyl,serjeant,,A,, -serjeant2073,COC(=S)S,"InChI=1S/C2H4OS2/c1-3-2(4)5/h1H3,(H,4,5)",pKa1,2.29,0,Extrapolated to zero time,E3d,,G5,,,"methanedithioic acid, methoxy-",['manual_inconsistent'],1,Xanthic acid methyl,serjeant,,A,, -serjeant2073a,CC(N=O)=NO,"InChI=1S/C2H4N2O2/c1-2(3-5)4-6/h5H,1H3",pKa1,5.8,21,I=0.3,O5,Uncertain,A74,,,"ethanal oxime, 1-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2074,ON=CC=NO,"InChI=1S/C2H4N2O2/c5-3-1-2-4-6/h1-2,5-6H",pKa1,8.88,25,,E3bg,Uncertain,B10,,,Ethanedial dioxime,['manual_inconsistent'],1,Glyoxime,serjeant,,A,, -serjeant2074,ON=CC=NO,"InChI=1S/C2H4N2O2/c5-3-1-2-4-6/h1-2,5-6H",pKa1,9.1,25,Unstable in aqueous solultion,O5,Uncertain,U10,,,Ethanedial dioxime,['manual_inconsistent'],1,Glyoxime,serjeant,,A,, -serjeant2074,ON=CC=NO,"InChI=1S/C2H4N2O2/c5-3-1-2-4-6/h1-2,5-6H",pKa1,9.05,25,Unstable in aqueous solultion,E3bg,Uncertain,U10,,,Ethanedial dioxime,['manual_inconsistent'],1,Glyoxime,serjeant,,A,, -serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.42,0,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, -serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa2,10.48,0,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, -serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.55,15,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, -serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa2,10.35,15,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, -serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.59,35,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, -serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa2,10.07,35,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, -serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.66,40,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, -serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa2,9.95,40,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, -serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.581,25,"C=0.001, I=0.1(KNO2), concentration constant",E3bg,Approximate,P40,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, -serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.55,30,"I=0.1 (KCl), mixed constant",E3bg,Approximate,C23,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, -serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.677,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,M127,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, -serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa2,10.55,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,M127,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, -serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.52,20,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,P32,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, -serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa2,10.2,20,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,P32,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, -serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.55,25,"C=0.01, I=0.1(KCl), mixed constants",E3bg,Approximate,L75,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, -serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa2,10.22,25,"C=0.01, I=0.1(KCl), mixed constants",E3bg,Approximate,L75,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, -serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.6,60,"C=0.01, I=0.1(KCl), mixed constants",E3bg,Approximate,L75,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, -serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa2,9.74,60,"C=0.01, I=0.1(KCl), mixed constants",E3bg,Approximate,L75,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, -serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.42,25,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L24,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, -serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa2,10.2,25,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L24,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, -serjeant2077,NC(=O)C[N+](=O)[O-],"InChI=1S/C2H4N2O3/c3-2(5)1-4(6)7/h1H2,(H2,3,5)",pKa1,5.18,25,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"acetamide, 2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2077,NC(=O)C[N+](=O)[O-],"InChI=1S/C2H4N2O3/c3-2(5)1-4(6)7/h1H2,(H2,3,5)",pKa1,5.15,40,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"acetamide, 2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2078,CC(=NO)[N+](=O)[O-],"InChI=1S/C2H4N2O3/c1-2(3-5)4(6)7/h5H,1H3",pKa1,7.4,21,I=0.3,O5,Uncertain,A74,,,"ethanal oxime, 1-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2079,CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3",pKa1,5.3,20,,O5,Approximate,T58a,,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2079,CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3",pKa1,5.21,20,,O5,,S83,,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2079,CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3",pKa1,5.13,25,"I=0.05 (phthalate buffers) -mixed constant",O5,Approximate,S77,,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2079,CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3",pKa1,5.28,25,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 minutes. -Microscopic constants are also given",E3bg,Approximate,B45,,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2079,CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3",pKa1,5.38,5,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 minutes. -Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2079,CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3",pKa1,5.21,20,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 minutes. -Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2079,CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3",pKa1,5.06,40,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 minutes. -Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2079,CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3",pKa1,4.91,50,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 minutes. -Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2079,CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3",pKa1,5.25,9.6,Mixed constant,O5,Uncertain,H5,,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2079,CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3",pKa1,5.13,25.1,Mixed constant,O5,Uncertain,H5,,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2080,O=C(NO)C(=O)NO,"InChI=1S/C2H4N2O4/c5-1(3-7)2(6)4-8/h7-8H,(H,3,5)(H,4,6)",pKa1,6.97,20,I=0.005-0.01,E3bg,Approximate,M98,,,Ethanedihydroxamic acid,['manual_inconsistent'],1,Oxalodihydroxamic acid,serjeant,,A,, -serjeant2080,O=C(NO)C(=O)NO,"InChI=1S/C2H4N2O4/c5-1(3-7)2(6)4-8/h7-8H,(H,3,5)(H,4,6)",pKa2,9,20,I=0.005-0.01,E3bg,Approximate,M98,,,Ethanedihydroxamic acid,['manual_inconsistent'],1,Oxalodihydroxamic acid,serjeant,,A,, -serjeant2080,O=C(NO)C(=O)NO,"InChI=1S/C2H4N2O4/c5-1(3-7)2(6)4-8/h7-8H,(H,3,5)(H,4,6)",pKa1,6.55,30,"C=0.002, I=0.1(NaClO4), concentration constants",E3bg,Uncertain,D62,,,Ethanedihydroxamic acid,['manual_inconsistent'],1,Oxalodihydroxamic acid,serjeant,,A,, -serjeant2080,O=C(NO)C(=O)NO,"InChI=1S/C2H4N2O4/c5-1(3-7)2(6)4-8/h7-8H,(H,3,5)(H,4,6)",pKa2,8.63,30,"C=0.002, I=0.1(NaClO4), concentration constants",E3bg,Uncertain,D62,,,Ethanedihydroxamic acid,['manual_inconsistent'],1,Oxalodihydroxamic acid,serjeant,,A,, -serjeant2080,O=C(NO)C(=O)NO,"InChI=1S/C2H4N2O4/c5-1(3-7)2(6)4-8/h7-8H,(H,3,5)(H,4,6)",pKa1,6.9,30.5,"C=0.001, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,Ethanedihydroxamic acid,['manual_inconsistent'],1,Oxalodihydroxamic acid,serjeant,,A,, -serjeant2082,O=[N+]([O-])C(CO)[N+](=O)[O-],"InChI=1S/C2H4N2O5/c5-1-2(3(6)7)4(8)9/h2,5H,1H2",pKa1,4.24,20,,O5,Approximate,T58a,,,"ethanol, 2,2-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2083,O=C(O)CS(=O)(=O)O,"InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)",pKa2,4.2,25,"C=0.002, I=0.011, mixed constant",E3bg,Approximate,B58,,,"acetic acid, sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2083,O=C(O)CS(=O)(=O)O,"InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)",pKa2,4.07,not_stated,"C=0.002, I=0.011, mixed constant",E,Uncertain,B21,,,"acetic acid, sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2084,NC(=S)C(N)=S,"InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)",pKa1,10.9,not_stated,,E3bg,Uncertain,Y1,,,Ethanebis(thioamide),"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Rubeanic acid,serjeant,,A,, -serjeant2085,OCCCl,"InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2",pKa1,14.31,25,(in H2O),C3,Uncertain,B8,,,"ethanol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2085,OCCCl,"InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2",pKa1,14.99,25,(in 99.5% D2O),C3,Uncertain,B8,,,"ethanol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O -serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.33,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,C44,, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,AH,, -serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.6,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,C44,, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,A,, -serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.78,10,I=0.65 mixed constants,E3bg,Approximate,L31,, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,AH,, -serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.1,10,I=0.65 mixed constants,E3bg,Approximate,L31,, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,A,, -serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.46,25,I=0.65 mixed constants,E3bg,Approximate,L31,, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,AH,, -serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.7,25,I=0.65 mixed constants,E3bg,Approximate,L31,, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,A,, -serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.23,40,I=0.65 mixed constants,E3bg,Approximate,L31,, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,AH,, -serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.28,40,I=0.65 mixed constants,E3bg,Approximate,L31,, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,A,, -serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.48,25,"I=1.0(KCl), mixed constant",E3bg,Approximate,S18,, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,AH,, -serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.25,0.35,"I=0.09(KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,A,, -serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.44,30,"I=0.09(KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,A,, -serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9,48.8,"I=0.09(KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,A,, -serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.53,30,"I=0.1(KCl), mixed constant",E3bg,Approximate,C23,, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,A,, -serjeant2087,CC(=O)NO,"InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)",pKa1,8.7,25,"C=0.02 I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,Acetohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25(?), -serjeant2087,CC(=O)NO,"InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)",pKa1,9.4,20,C=0.01,E3d,Uncertain,W39,,,Acetohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2088,CC[N+](=O)[O-],"InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3",pKa1,8.6,25,,E3bg,Approximate,W22,,,"ethane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2088,CC[N+](=O)[O-],"InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3",pKa1,8.49,18,"C=0.003-0.007, mixed constant",E3bg,Approximate,T67,,,"ethane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2088,CC[N+](=O)[O-],"InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3",pKa1,8.46,25,pH equilibrium requires ca 5 min,E3bg,Approximate,T67,,,"ethane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2088,CC[N+](=O)[O-],"InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3",pKa1,8.44,30,pH equilibrium requires ca 5 min,E3bg,Approximate,T67,,,"ethane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2089,NC(=O)NC(N)=O,"InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)",pKa1,13.2,,,O5,Uncertain,H43,,,Biuret,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2090,CC(=O)OP(=O)(O)O,"InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)",pKa1,1.2,21,,E3bg,Uncertain,L54,,,Acetyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2090,CC(=O)OP(=O)(O)O,"InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)",pKa2,4.9,21,,E3bg,Uncertain,L54,,,Acetyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2091,CC(N)=S,"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",pKa1,13.4,25,,O7,Uncertain,E5,,,Ethanethioamide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioacetamide,serjeant,,A,, -serjeant2092,CNC(=S)S,"InChI=1S/C2H5NS2/c1-3-2(4)5/h1H3,(H2,3,4,5)",pKa1,2.89,25,,KIN,Uncertain,M79,,,"methanedithioic acid, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, methyl",serjeant,,A,, -serjeant2093,NC(=S)NC(N)=S,"InChI=1S/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)",pKa1,9.09,20,"C=0.001, I=0.1(KNO2), mixed constants",E3bg,Uncertain,U12,,,Dithiobiuret,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2093,NC(=S)NC(N)=S,"InChI=1S/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)",pKa2,10.43,20,"C=0.001, I=0.1(KNO2), mixed constants",E3bg,Uncertain,U12,,,Dithiobiuret,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2094,CC(=O)NN,"InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)",pKa1,3.24,25,mixed constant(?),E3bg,Uncertain,T43,,,Acetohydrazide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2094,CC(=O)NN,"InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)",pK(NH),13.04,25,mixed constant(?),O5,Uncertain,T43,,,Acetohydrazide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant2096,OCCS,"InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2",pKa1,9.72,25,"C=0.00012 -Heat of ionization=6.21 kcal/mole",O5,Approximate,I20,,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2096,OCCS,"InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2",pKa1,9.44,25,I=0-1(NaCl),E3bg,Approximate,A71,,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2096,OCCS,"InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2",pKa1,9.48,20,I=0-1(NaCl),O5,Approximate,D8,,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2096,OCCS,"InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2",pKa1,9.32,30,I=0-1(NaCl),O5,Approximate,D8,,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2096,OCCS,"InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2",pKa1,9.17,40,I=0-1(NaCl),O5,Approximate,D8,,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2096,OCCS,"InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2",pKa1,9.43,25,I=0-1(NaCl),E3bg,Approximate,K58,,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2097,NCC(=O)NO,"InChI=1S/C2H6N2O2/c3-1-2(5)4-6/h6H,1,3H2,(H,4,5)",pKa1,7.35,25,"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,"acetohydroxamic acid, amino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25(?), -serjeant2097,NCC(=O)NO,"InChI=1S/C2H6N2O2/c3-1-2(5)4-6/h6H,1,3H2,(H,4,5)",pKa1,7.7,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,"acetohydroxamic acid, amino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2097,NCC(=O)NO,"InChI=1S/C2H6N2O2/c3-1-2(5)4-6/h6H,1,3H2,(H,4,5)",pKa1,7.4,25,"C=0.01 I=0.1(KCl), mixed constant",E3bg,Approximate,G38,,,"acetohydroxamic acid, amino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2098,NC(=NO)C(N)=NO,"InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)",pKaH1,2.95,20,,E3bg/O5,Uncertain,W18,,,Ethanediamide dioxime,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, -serjeant2098,NC(=NO)C(N)=NO,"InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)",pKa1,11.37,20,,E3bg/O5,Uncertain,W18,,,Ethanediamide dioxime,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2098,NC(=NO)C(N)=NO,"InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)",pKa1,10.62,26,,E3bg,Uncertain,U11,,,Ethanediamide dioxime,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2099,O=S(=O)(O)CCS,"InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)",pKa2,9.53,20,,E3bg,Uncertain,D8,,,"ethanesulfonic acid, 2-mercapto-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2099,O=S(=O)(O)CCS,"InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)",pKa2,9.08,20,,O5,Uncertain,D8,,,"ethanesulfonic acid, 2-mercapto-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2100,CP(C)(=O)O,"InChI=1S/C2H7O2P/c1-5(2,3)4/h1-2H3,(H,3,4)",pKa1,3.13,not_stated,"C=0.005, I=0.025, mixed constant, 7% ethanol",E3bg,Uncertain,M57,,,"phosphinic acid, dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol -serjeant2101,C[As](C)(=O)O,"InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)",pKa1,6.15,25,"C=0.05, I=1.0(KCl), mixed constant",E3bg,Uncertain,S19,,,"arsinic acid, dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Cacodylic acid,serjeant,,A,, -serjeant2102,CCP(=O)(O)O,"InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)",pKa2,7.6,25,"C=0.05, I=1.0(KCl), mixed constant",E3bg,Uncertain,S19,,,Ethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2102,CCP(=O)(O)O,"InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)",pKa1,2.45,not_stated,C=0.02,E3bg,Uncertain,C38,,,Ethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2102,CCP(=O)(O)O,"InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)",pKa2,7.85,not_stated,C=0.02,E3bg,Uncertain,C38,,,Ethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2103,CC[As](=O)(O)O,"InChI=1S/C2H7AsO3/c1-2-3(4,5)6/h2H2,1H3,(H2,4,5,6)",pKa1,4.72,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Ethylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2103,CC[As](=O)(O)O,"InChI=1S/C2H7AsO3/c1-2-3(4,5)6/h2H2,1H3,(H2,4,5,6)",pKa2,8,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Ethylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2104,COP(=O)(O)OC,"InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)",pKa1,1.22,20,Concentration constant,E3bg,Uncertain,A15,,,Dimethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2104,COP(=O)(O)OC,"InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)",pKa1,1.25,20,7% ethanol,E,,K3,,,Dimethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,7% ethanol -serjeant2104,COP(=O)(O)OC,"InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)",pKa1,1.29,25,"m=0.04, mixed constant",E3bg,Uncertain,K67,,,Dimethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2104,COP(=O)(O)OC,"InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)",pKa1,1.25,not_stated,"C=0.005, I=0.025, mixed constant, 7% ethanol",E3bg,Uncertain,M57,,,Dimethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,7% ethanol -serjeant2105,CCOP(=O)(O)O,"InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)",pKa1,1.6,25,"m=0.035, mixed constants",E3bg,Uncertain,K67,,,Ethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2105,CCOP(=O)(O)O,"InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)",pKa2,6.62,25,"m=0.035, mixed constants",E3bg,Uncertain,K67,,,Ethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2106,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.19,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2106,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKa1,10.75,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2106,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.19,25,"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Approximate,T59,,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2106,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKa1,10.73,25,"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Approximate,T59,,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2106,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.35,23,C=0.002,O5,Approximate,B59,,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2106,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.23,25,"C=0.00015, heat of ionization=7.43 kcal/mole",O5,Approximate,I20,,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2107,CC(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O6P2/c1-2(9(3,4)5)10(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)",pKa2,3.14,25,"C=0.005, I=0.032-0.25",E3bg,Uncertain,G36,,,"1,1-Ethylidenediphosphonic acid","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2107,CC(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O6P2/c1-2(9(3,4)5)10(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)",pKa3,7.49,25,"C=0.005, I=0.032-0.25",E3bg,Approximate,G36,,,"1,1-Ethylidenediphosphonic acid","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), -serjeant2107,CC(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O6P2/c1-2(9(3,4)5)10(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)",pKa4,11.97,25,"C=0.005, I=0.032-0.25",E3bg,Approximate,G36,,,"1,1-Ethylidenediphosphonic acid","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), -serjeant2107,CC(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O6P2/c1-2(9(3,4)5)10(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)",pKa2,2.66,25,I=0.5[(CH3)4NCl] concentration constants,E3bg,Approximate,C17,,,"1,1-Ethylidenediphosphonic acid","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2107,CC(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O6P2/c1-2(9(3,4)5)10(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)",pKa3,7.18,25,I=0.5[(CH3)4NCl] concentration constants,E3bg,Approximate,C17,,,"1,1-Ethylidenediphosphonic acid","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2107,CC(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O6P2/c1-2(9(3,4)5)10(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)",pKa4,11.54,25,I=0.5[(CH3)4NCl] concentration constants,E3bg,Approximate,C17,,,"1,1-Ethylidenediphosphonic acid","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2108,O=P(O)(O)CCP(=O)(O)O,"InChI=1S/C2H8O6P2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H2,3,4,5)(H2,6,7,8)",pKa1,1.5,,"I=0.1-1.0[(CH3)4NBr]. Average of values at 25, 37, and 50 deg. C",E3bg,Uncertain,I6,,,"1,2-Ethylenediphosphonic acid",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2108,O=P(O)(O)CCP(=O)(O)O,"InChI=1S/C2H8O6P2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H2,3,4,5)(H2,6,7,8)",pKa2,3.18,,"I=0.1-1.0[(CH3)4NBr]. Average of values at 25, 37, and 50 deg. C",E3bg,Uncertain,I6,,,"1,2-Ethylenediphosphonic acid",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2108,O=P(O)(O)CCP(=O)(O)O,"InChI=1S/C2H8O6P2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H2,3,4,5)(H2,6,7,8)",pKa3,7.62,,"I=0.1-1.0[(CH3)4NBr]. Average of values at 25, 37, and 50 deg. C",E3bg,Uncertain,I6,,,"1,2-Ethylenediphosphonic acid",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2108,O=P(O)(O)CCP(=O)(O)O,"InChI=1S/C2H8O6P2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H2,3,4,5)(H2,6,7,8)",pKa4,9.28,,"I=0.1-1.0[(CH3)4NBr]. Average of values at 25, 37, and 50 deg. C",E3bg,Uncertain,I6,,,"1,2-Ethylenediphosphonic acid",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2109,CC(O)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)",pKa1,1.7,25,I=0.1 (KCl),"E3bg, R3f",Uncertain,K4,,,"1,1-Ethylidenediphosphonic acid, 1-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2109,CC(O)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)",pKa2,2.47,25,I=0.1 (KCl),"E3bg, R3f",Uncertain,K4,,,"1,1-Ethylidenediphosphonic acid, 1-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2109,CC(O)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)",pKa3,7.28,25,I=0.1 (KCl),"E3bg, R3f",Uncertain,K4,,,"1,1-Ethylidenediphosphonic acid, 1-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2109,CC(O)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)",pKa4,10.29,25,I=0.1 (KCl),"E3bg, R3f",Uncertain,K4,,,"1,1-Ethylidenediphosphonic acid, 1-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2109,CC(O)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)",pKa5,11.13,25,I=0.1 (KCl),"E3bg, R3f",Uncertain,K4,,,"1,1-Ethylidenediphosphonic acid, 1-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2111,ON(C(F)(F)F)C(F)(F)F,"InChI=1S/C2HF6NO/c3-1(4,5)9(10)2(6,7)8/h10H",pKa1,8.82,,No details,E3bg,Uncertain,B187,,,"N,N-Bis(trifluoromethyl)hydroxylamine","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2112,O=[N+]([O-])C(F)C(F)(F)F,"InChI=1S/C2HF4NO2/c3-1(7(8)9)2(4,5)6/h1H",pKa1,9.1,,not stated,E3bg,Uncertain,K39,,,"1,2,2,2-tetrafluoro- Nitroethane,",['manual_no_smiles'],1,,serjeant,,A,, -serjeant2113,O=C(O)C(F)(F)Cl,"InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.46,25,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2113,O=C(O)C(F)(F)Cl,"InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.42,15,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2113,O=C(O)C(F)(F)Cl,"InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.46,20,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2113,O=C(O)C(F)(F)Cl,"InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.48,30,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2113,O=C(O)C(F)(F)Cl,"InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.49,35,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2113,O=C(O)C(F)(F)Cl,"InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.51,40,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2113,O=C(O)C(F)(F)Cl,"InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.54,45,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2113,O=C(O)C(F)(F)Cl,"InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.56,50,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2114,O=[As](O)(C(F)(F)F)C(F)(F)F,"InChI=1S/C2HAsF6O2/c4-1(5,6)3(10,11)2(7,8)9/h(H,10,11)",pKa1,1.42,25,C=0.025-0.05,"C2, R1a",Approximate,E15,,,"arsinic acid, bis(trifluoromethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2115,ON=CC(F)(F)F,"InChI=1S/C2H2F3NO/c3-2(4,5)1-6-7/h1,7H",pKa1,8.9,25,,E3bg,Uncertain,D65,,,"ethanal oxime, 2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2116,O=[N+]([O-])CC(F)(F)F,"InChI=1S/C2H2F3NO2/c3-2(4,5)1-6(7)8/h1H2",pKa1,7.4,not_stated,pH corrected graphically to zero time,E3bg,Uncertain,K39,,,"ethane, 1,1,1-trifluoro-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2117,ON=C(Cl)C(Cl)=NO,InChI=1S/C2H2Cl2N2O2/c3-1(5-7)2(4)6-8/h7-8H,pKa1,2.95,25,,E3bg,Uncertain,U10,,,"ethanedial dioxime, 1,2-dichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2119,ON=CC(Cl)=NO,"InChI=1S/C2H3ClN2O2/c3-2(5-7)1-4-6/h1,6-7H",pK(amphi-form),8.35,25,(Unstable in aqueous solution),E3bg,Uncertain,U10,,,1-chloro- Ethanedial dioxime,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,other,,aqueous -serjeant2119,ON=CC(Cl)=NO,"InChI=1S/C2H3ClN2O2/c3-2(5-7)1-4-6/h1,6-7H",pK(anti-form),3.4,25,(Unstable in aqueous solution),E3bg,Uncertain,U10,,,1-chloro- Ethanedial dioxime,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,other,25 (assumed),aqueous -serjeant2119,ON=CC(Cl)=NO,"InChI=1S/C2H3ClN2O2/c3-2(5-7)1-4-6/h1,6-7H",pK(amphi-form),8.13,25,(Unstable in aqueous solution),O5,Uncertain,U10,,,1-chloro- Ethanedial dioxime,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,other,25 (assumed),aqueous -serjeant2119,ON=CC(Cl)=NO,"InChI=1S/C2H3ClN2O2/c3-2(5-7)1-4-6/h1,6-7H",pK(anti-form),3.92,25,(Unstable in aqueous solution),O5,Uncertain,U10,,,1-chloro- Ethanedial dioxime,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,other,25 (assumed),aqueous -serjeant2120,NC(=O)C(Cl)[N+](=O)[O-],"InChI=1S/C2H3ClN2O3/c3-1(2(4)6)5(7)8/h1H,(H2,4,6)",pKa1,3.5,25,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"acetamide, 2-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2120,NC(=O)C(Cl)[N+](=O)[O-],"InChI=1S/C2H3ClN2O3/c3-1(2(4)6)5(7)8/h1H,(H2,4,6)",pKa1,3.56,40,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"acetamide, 2-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2121,NC(=O)C(F)[N+](=O)[O-],"InChI=1S/C2H3FN2O3/c3-1(2(4)6)5(7)8/h1H,(H2,4,6)",pKa1,5.89,25,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"acetamide, 2-fluoro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2121,NC(=O)C(F)[N+](=O)[O-],"InChI=1S/C2H3FN2O3/c3-1(2(4)6)5(7)8/h1H,(H2,4,6)",pKa1,5.82,40,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"acetamide, 2-fluoro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2122,ONCC(F)(F)F,"InChI=1S/C2H4F3NO/c3-2(4,5)1-6-7/h6-7H,1H2",pKa1,11.8,25,Mixed constant,E3bg,Uncertain,K38,,,"N-Ethylhydroxylamine, 2,2,2-trifluoro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2122,ONCC(F)(F)F,"InChI=1S/C2H4F3NO/c3-2(4,5)1-6-7/h6-7H,1H2",pKa1,11.3,25,Mixed constant,E3bg,Uncertain,D65,,,"N-Ethylhydroxylamine, 2,2,2-trifluoro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2123,NC(=O)C(N)=S,"InChI=1S/C2H4N2OS/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)",pKa1,11.42,25,"I=0.1(KCl), mixed constant (Values for I=0.02, 0.05, 0.25, 0.50, 1.00 are also given)",O5,Approximate,C13,,,"acetamide, 2-amino-2-thioxo-",['manual_inconsistent'],1,Monothiooxamide,serjeant,,A,, -serjeant2123,NC(=O)C(N)=S,"InChI=1S/C2H4N2OS/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)",pKa1,11.53,25,"I=0.1(KCl), mixed constant (Values for I=0.02, 0.05, 0.25, 0.50, 1.00 are also given)","O5, R4",Approximate,C13,,,"acetamide, 2-amino-2-thioxo-",['manual_inconsistent'],1,Monothiooxamide,serjeant,,A,25 (assumed), -serjeant2124,NCCS(=O)O,"InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)",pKaH1,2.16,,,,,C22,,,"ethanesulfinic acid, 2-amino-",['manual_inconsistent'],1,Hypotaurine,serjeant,,AH,, -serjeant2124,NCCS(=O)O,"InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)",pKa1,9.56,,,,,C22,,,"ethanesulfinic acid, 2-amino-",['manual_inconsistent'],1,Hypotaurine,serjeant,,A,, -serjeant2125,COP(=S)(S)OC,"InChI=1S/C2H7O2PS2/c1-3-5(6,7)4-2/h1-2H3,(H,6,7)",pKa1,1.55,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,K5,,,"O,O-Dimethyl hydrogen phosphorodithioate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol -serjeant2126,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,9.07,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"ethanesulfonic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Taurine,serjeant,,A,, -serjeant2127,COP(O)(=S)OC,"InChI=1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)",pKa1,1.18,20,7% ethanol,E,,K3,,,"O,O-Dimethyl, O-hydrogen phosphorothioate-",['manual_no_smiles'],1,,serjeant,,A,,7% ethanol -serjeant2128,NCCP(=O)(O)O,"InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)",pKaH1,2.45,not_stated,C=0.02,E3bg,Uncertain,C38,,,"ethylphosphonic acid, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2128,NCCP(=O)(O)O,"InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,7,not_stated,C=0.02,E3bg,Uncertain,C38,,,"ethylphosphonic acid, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2128,NCCP(=O)(O)O,"InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)",pKa2,10.8,not_stated,C=0.02,E3bg,Uncertain,C38,,,"ethylphosphonic acid, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2129,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.77,20,I=0.1[(C3H7)4NI],E3bg,Uncertain,H31,,,"ethyl dihydrogen phosphate, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,O-Phosphonoethanolamine,serjeant,,A,, -serjeant2129,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa2,10.26,20,I=0.1[(C3H7)4NI],E3bg,Uncertain,H31,,,"ethyl dihydrogen phosphate, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,O-Phosphonoethanolamine,serjeant,,A,, -serjeant2129,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.57,25,"I=0.15 (KCl), concentration constants",E3bg,Approximate,O24,,,"ethyl dihydrogen phosphate, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,O-Phosphonoethanolamine,serjeant,,A,, -serjeant2129,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa2,10.13,25,"I=0.15 (KCl), concentration constants",E3bg,Approximate,O24,,,"ethyl dihydrogen phosphate, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,O-Phosphonoethanolamine,serjeant,,A,, -serjeant2130,C#CC(=O)O,"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",pKa1,1.84,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Propiolic acid,serjeant,,A,, -serjeant2130,C#CC(=O)O,"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",pKa1,1.887,25,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Propiolic acid,serjeant,,A,, -serjeant2130,C#CC(=O)O,"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",pKa1,1.791,10,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Propiolic acid,serjeant,,A,, -serjeant2130,C#CC(=O)O,"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",pKa1,1.867,15,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Propiolic acid,serjeant,,A,, -serjeant2130,C#CC(=O)O,"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",pKa1,1.867,20,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Propiolic acid,serjeant,,A,, -serjeant2130,C#CC(=O)O,"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",pKa1,1.936,30,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Propiolic acid,serjeant,,A,, -serjeant2130,C#CC(=O)O,"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",pKa1,1.952,35,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Propiolic acid,serjeant,,A,, -serjeant2130,C#CC(=O)O,"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",pKa1,1.963,40,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Propiolic acid,serjeant,,A,, -serjeant2130,C#CC(=O)O,"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",pKa1,1.978,45,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Propiolic acid,serjeant,,A,, -serjeant2131,N#CCC#N,InChI=1S/C3H2N2/c4-2-1-3-5/h1H2,pKa1,11.19,25,,E3bg,Uncertain,P18,,,Propanedinitrile,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malononitrile,serjeant,,A,, -serjeant2131,N#CCC#N,InChI=1S/C3H2N2/c4-2-1-3-5/h1H2,pKa1,11.2,25,,E3bg,Approximate,B118,Thermodynamic quantities are also given,,Propanedinitrile,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malononitrile,serjeant,,A,, -serjeant2132,N#Cc1[nH]nnc1N,"InChI=1S/C3H3N5/c4-1-2-3(5)7-8-6-2/h(H3,5,6,7,8)",pKa1,6.15,20,C=0.00012,O5,Approximate,A41,,,"1,2,3-Triazole-5-carbonitrile, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2133,C#CCO,"InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2",pKa1,13.55,25,,C3,Uncertain,B8,,,Prop-2-yn-1-ol,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Propargyl alcohol,serjeant,,A,, -serjeant2134,CC(=O)C=O,"InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3",pKa1,11,30,"C=0.01, I=0.1(KCl), mixed constant (pK of hydrate)",E3bg,Uncertain,E18,,,"propanal, 2-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2135,C=CC(=O)O,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",pKa1,4.25,25,C=0.01,E3bg,Approximate,B112,,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acrylic acid,serjeant,,A,, -serjeant2135,C=CC(=O)O,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",pKa1,4.247,25,C=0.01,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acrylic acid,serjeant,,A,, -serjeant2135,C=CC(=O)O,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",pKa1,4.267,15,C=0.01,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acrylic acid,serjeant,,A,, -serjeant2135,C=CC(=O)O,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",pKa1,4.246,20,C=0.01,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acrylic acid,serjeant,,A,, -serjeant2135,C=CC(=O)O,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",pKa1,4.25,30,C=0.01,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acrylic acid,serjeant,,A,, -serjeant2135,C=CC(=O)O,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",pKa1,4.267,35,C=0.01,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acrylic acid,serjeant,,A,, -serjeant2135,C=CC(=O)O,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",pKa1,4.301,40,C=0.01,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acrylic acid,serjeant,,A,, -serjeant2135,C=CC(=O)O,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",pKa1,4.311,45,C=0.01,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acrylic acid,serjeant,,A,, -serjeant2136,CC(=O)C(=O)O,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",pKa1,2.39,10,"I=0.65, mixed constant",E3bg,Approximate,L31,, Other value in L27,"propanoic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyruvic acid,serjeant,,A,, -serjeant2136,CC(=O)C(=O)O,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",pKa1,2.39,25,"I=0.65, mixed constant",E3bg,Approximate,L31,, Other value in L27,"propanoic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyruvic acid,serjeant,,A,, -serjeant2136,CC(=O)C(=O)O,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",pKa1,2.22,40,"I=0.65, mixed constant",E3bg,Approximate,L31,, Other value in L27,"propanoic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyruvic acid,serjeant,,A,, -serjeant2136,CC(=O)C(=O)O,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",pKa1,2.6,25,"I=0.65, mixed constant",E3bg,Uncertain,O8,, Other value in L27,"propanoic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyruvic acid,serjeant,,A,, -serjeant2136,CC(=O)C(=O)O,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",pKa1,2.105,25,I=1.0(NaCl),E3bg,Approximate,T3,, Other value in L27,"propanoic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyruvic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.847,25,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.696,25,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.847,25,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.696,25,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.8,35,"C~0.02, mixed constants","E3bg, R3f",Approximate,D60,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.6,35,"C~0.02, mixed constants","E3bg, R3f",Approximate,D60,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.61,25,"I=0.1(KNO3), concentration constants -pK2 is extrapolated value at C=0","E3bg, R3f",Approximate,P78,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.27,25,"I=0.1(KNO3), concentration constants -pK2 is extrapolated value at C=0","E3bg, R3f",Approximate,P78,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.87,25,"C=0.005, I=0.35","O3, R3d",Approximate,J19,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.7,25,"C=0.005, I=0.35","O3, R3d",Approximate,J19,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.3,20,"C=0.005 -Values are also given in mixed solvents","E3bg, R3a",Uncertain,D44,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.7,20,"C=0.005 -Values are also given in mixed solvents","E3bg, R3a",Uncertain,D44,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.87,25,"C=0.005 -Values are also given in mixed solvents",E3bg,Approximate,G23,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.69,25,"C=0.005 -Values are also given in mixed solvents",E3bg,Approximate,G23,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,,D2O -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,3.37,25,"C=0.005 -Values are also given in mixed solvents",E3bg,Approximate,G23,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,25 (assumed),D2O -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,6.12,25,"C=0.005 -Values are also given in mixed solvents",E3bg,Approximate,G23,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,25 (assumed),D2O -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,3.3,25,"C=0.02, I=0.11(NaCl) -pH of 0.01M DCl in 0.1 M NaCl taken as 1.70",E3bg,Approximate,L38,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,,D2O -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.882,5,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.869,10,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.857,15,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.851,20,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.849,30,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.855,35,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.863,40,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.876,45,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.663,5,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.666,10,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.673,15,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.683,20,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.71,30,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.729,35,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.751,40,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.774,45,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.881,5,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.867,10,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.856,15,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.849,20,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.849,30,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.855,35,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.862,40,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.875,45,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.664,5,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.666,10,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.673,15,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.683,20,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.711,30,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.73,35,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.752,40,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.775,45,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, -serjeant2138,O=C(O)C(O)C(=O)O,"InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)",pKa1,1.89,20,C=0.025,E3bg,Uncertain,Z17,,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Tartronic acid,serjeant,,A,, -serjeant2138,O=C(O)C(O)C(=O)O,"InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)",pKa2,4.28,20,C=0.025,E3bg,Uncertain,Z17,,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Tartronic acid,serjeant,,A,, -serjeant2138,O=C(O)C(O)C(=O)O,"InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)",pKa1,2.37,25,C=0.025,E3bg,Uncertain,P19,,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Tartronic acid,serjeant,,A,, -serjeant2138,O=C(O)C(O)C(=O)O,"InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)",pKa2,4.74,25,C=0.025,E3bg,Uncertain,P19,,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Tartronic acid,serjeant,,A,, -serjeant2138,O=C(O)C(O)C(=O)O,"InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)",pKa1,2.38,37,C=0.025,E3bg,Uncertain,P19,,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Tartronic acid,serjeant,,A,, -serjeant2138,O=C(O)C(O)C(=O)O,"InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)",pKa2,4.76,37,C=0.025,E3bg,Uncertain,P19,,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Tartronic acid,serjeant,,A,, -serjeant2139,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.15,25,I=0.55,E3bg,Approximate,S108,,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2139,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKa1,14.44,25,I=0.5(NaCl) Calculated from hydrolytic data,O7,Uncertain,G14,Thermodynamic quantities are derived from the results,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2139,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKa1,14.17,25,"In aqueous KOH, H_ scale",O7,Uncertain,Y3,,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,KOH -serjeant2139,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.27,20,I=0.55,E3bg,Approximate,S108,,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2139,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.08,30,I=0.55,E3bg,Approximate,S108,,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2139,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7,35,I=0.55,E3bg,Approximate,S108,,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2139,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.9,40,I=0.55,E3bg,Approximate,S108,,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2139,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKa1,14.89,15.3,I=0.5(NaCl) Calculated from hydrolytic data,O7,Uncertain,G14,Thermodynamic quantities are derived from the results,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2139,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKa1,14.43,25.3,I=0.5(NaCl) Calculated from hydrolytic data,O7,Uncertain,G14,Thermodynamic quantities are derived from the results,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2139,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKa1,14.02,35.2,I=0.5(NaCl) Calculated from hydrolytic data,O7,Uncertain,G14,Thermodynamic quantities are derived from the results,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2140,c1cn[nH]c1,"InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)",pKa1,14.21,25,"In aqueous KOH, H_ scale",O7,Uncertain,Y3,,,Pyrazole,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,KOH -serjeant2141,C=CCO,"InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2",pKa1,15.5,25,,C3,Uncertain,B8,,,2-Propen-1-ol,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Allyl alcohol,serjeant,,A,, -serjeant2142,CC(C)=O,InChI=1S/C3H6O/c1-3(2)4/h1-2H3,pKa1,20,,,KIN,Uncertain,B47,,,Propanone,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetone,serjeant,,A,, -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.875,25,"C=0.05, I=1.0(KCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.88,25,"Equation derived for variation with temperature. -*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,E13,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.9,25,"Equation derived for variation with temperature. -*Values at 150, 200, and 225 C values are Uncert., otherwise Approx",C1,Uncertain,H7,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.66,20,I=0.1(NaClO4),E3bg,Approximate,P79,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.86,25,"C=0.01, mixed constant. Value in mixed solvent also given",E3bg,Approximate,M82,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.69,25,"I=0.1(KCl), concentration constant",E3bg,Approximate,S1,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.89,25,I=0.0025-1.8(KCl),"E3bg, R4",Approximate,S1,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.7,25,"C=0.05, I=1.0(KCl), mixed constant",E3bg,Uncertain,S19,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.873,15,"C=0.05, I=1.0(KCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.87,20,"C=0.05, I=1.0(KCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.88,30,"C=0.05, I=1.0(KCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.891,35,"C=0.05, I=1.0(KCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.901,40,"C=0.05, I=1.0(KCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.912,45,"C=0.05, I=1.0(KCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.9,50,"Equation derived for variation with temperature. -*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,E13,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,5.07,100,"Equation derived for variation with temperature. -*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,E13,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,5.3,150,"Equation derived for variation with temperature. -*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,E13,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,5.64,200,"Equation derived for variation with temperature. -*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,E13,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,5.92,225,"Equation derived for variation with temperature. -*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,E13,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.69,25,"Equation derived for variation with temperature. -*Values at 150, 200, and 225 C values are Uncert., otherwise Approx. -P=1000 (atm.)",C1,Uncertain,H7,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1000 (atm.),A,, -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.5,25,"Equation derived for variation with temperature. -*Values at 150, 200, and 225 C values are Uncert., otherwise Approx. -P=2000 (atm.)",C1,Uncertain,H7,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2000 (atm.),A,, -serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.35,25,"Equation derived for variation with temperature. -*Values at 150, 200, and 225 C values are Uncert., otherwise Approx. -P=3000 (atm.)",C1,Uncertain,H7,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,3000 (atm.),A,, -serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.57,25,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.57,25,C=0.01. Values in mixed solvents also given,E3bg,Approximate,B113,,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.31,20,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,P79,,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.36,20,"I=1.0(NaClO4), concentration constant",E3bg,Approximate,S8,,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.4,25,"I=1.0(KCl), concentration constant",E3bg,Approximate,S18,,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.538,5,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.544,10,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.551,15,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.559,20,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.583,30,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.597,35,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.613,40,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.631,45,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.651,50,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2145,CCC(=O)OO,"InChI=1S/C3H6O3/c1-2-3(4)6-5/h5H,2H2,1H3",pKa1,8.1,23,C=0.1,E3bg,Uncertain,E27,,,Peroxypropanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, -serjeant2146,CC(O)C(=O)O,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)",pKa1,3.83,31,,E3bg,Approximate,C83,,,"propanoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Lactic acid,serjeant,,A,, -serjeant2146a,O=C(O)CCO,"InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)",pKa1,4.52,31,"I=0.1(KCl), mixed constant",E3bg,Approximate,C83,,,"propanoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2146a,O=C(O)CCO,"InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)",pKa1,4.49,30,"I=0.1(KCl), mixed constant",E3bg,Approximate,C23,,,"propanoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2147,C=CCS,"InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2",pKa1,10,25,Gas solubility method,,Very uncertain,K58,,,2-Propene-1-thiol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2148,CCCO,"InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",pKa1,16.1,25,,KIN,Uncertain,M126,,,1-Propanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2149,CC(C)O,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",pKa1,17.1,25,,KIN,Uncertain,M126,,,2-Propanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2150,COCCO,"InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3",pKa1,14.8,25,,C3,Uncertain,B8,,,"ethanol, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2151,CC(O)CO,"InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3",pKa1,14.9,25,,KIN,Uncertain,M126,,,"1,2-Propanediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2152,OCCCO,"InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2",pKa1,15.1,25,,KIN,Uncertain,M126,,,"1,3-Propanediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2153,CC(C)OO,"InChI=1S/C3H8O2/c1-3(2)5-4/h3-4H,1-2H3",pKa1,12.1,20,,O5,Uncertain,E27,,,Isopropyl hydroperoxide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2154,OCC(O)CO,"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2",pKa1,14.4,,,C3,,L63,,,"1,2,3-Propanetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycerol,serjeant,,A,, -serjeant2155,CC(C)S,"InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3",pKa1,10.86,25,"C=0.0001 -Heat of ionization=5.38 kcal/mol",O5,Approximate,I20,,,2-Propanethiol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2156,O=C(C(F)(F)F)C(F)(F)F,"InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9",pKa1,6.58,,Conditions not stated (pK of hydrate),,Uncertain,M73,,,"propanone, 1,1,1,3,3,3-hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2157,O=C(O)C#CCl,"InChI=1S/C3HClO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.845,25,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2157,O=C(O)C#CCl,"InChI=1S/C3HClO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.767,10,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2157,O=C(O)C#CCl,"InChI=1S/C3HClO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.796,15,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2157,O=C(O)C#CCl,"InChI=1S/C3HClO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.82,20,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2157,O=C(O)C#CCl,"InChI=1S/C3HClO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.864,30,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2158,O=C(O)C#CBr,"InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.855,25,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2158,O=C(O)C#CBr,"InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.786,10,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2158,O=C(O)C#CBr,"InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.814,15,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2158,O=C(O)C#CBr,"InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.839,20,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2158,O=C(O)C#CBr,"InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.875,30,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2158,O=C(O)C#CBr,"InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.9,35,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2158,O=C(O)C#CBr,"InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.915,40,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2159,O=C(O)C(F)(F)C(F)(F)F,"InChI=1S/C3HF5O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)",pKa1,-0.41,not_stated,C=0.006-1.0,NMR(19F),Uncertain,H35,,,"propanoic acid, pentafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2160,O=C(C(F)F)C(F)F,InChI=1S/C3H2F4O/c4-2(5)1(8)3(6)7/h2-3H,pKa1,8.79,,Conditions not stated (pK of hydrate),,Uncertain,M73,,,"propanone, 1,1,3,3-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2161,OC(C(F)(F)F)C(F)(F)F,"InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H",pKa1,9.3,,Conditions not stated,,Uncertain,F14,,,"2-Propanol, 1,1,1,3,3,3-hexafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2161,OC(C(F)(F)F)C(F)(F)F,"InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H",pKa1,9.3,25,Mixed constant,E3bg,Uncertain,K38,,,"2-Propanol, 1,1,1,3,3,3-hexafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2161,OC(C(F)(F)F)C(F)(F)F,"InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H",pKa1,9.3,25,Mixed constant,E3bg,Uncertain,D65,,,"2-Propanol, 1,1,1,3,3,3-hexafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2161,OC(C(F)(F)F)C(F)(F)F,"InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H",pKa1,9.3,,Conditions not stated,,Uncertain,M73,,,"2-Propanol, 1,1,1,3,3,3-hexafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2162,O=c1cnnc[nH]1,"InChI=1S/C3H3N3O/c7-3-1-5-6-2-4-3/h1-2H,(H,4,6,7)",pKa1,7.15,not_stated,"C<0.0001, I=0.01, mixed constant",O5,Uncertain,B137,,,"1,2,4-Triazin-5(2H)-one",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.471,25,"C=0.00032-0.000477 -lambda_0=393.23","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.33,25,"I=1.0(KCl), mixed constant",E3bg,Approximate,S18,,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.5,25,I<0.07,,,B51,,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.94,25,Based on pK=5.28 for acetic acid in D2O,,,B51,,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.445,5,"C=0.00032-0.000477 -lambda_0=275.89","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.447,10,"C=0.00032-0.000477 -lambda_0=305.32","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.452,15,"C=0.00032-0.000477 -lambda_0=334.77","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.46,20,"C=0.00032-0.000477 -lambda_0=364.06","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.482,30,"C=0.00032-0.000477 -lambda_0=421.97","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.496,35,"C=0.00032-0.000477 -lambda_0=450.21","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.511,40,"C=0.00032-0.000477 -lambda_0=478.10","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.528,45,"C=0.00032-0.000477 -lambda_0=505.48","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2164,O=c1cn[nH]c(=O)[nH]1,"InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)",pKa1,7,25,C=0.001,E3bg,Approximate,G62,,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,6-Azauracil,serjeant,,A,, -serjeant2164,O=c1cn[nH]c(=O)[nH]1,"InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)",pKa2,12.9,25,C=0.001,E3bg,Uncertain,G62,,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,6-Azauracil,serjeant,,A,25 (assumed), -serjeant2164,O=c1cn[nH]c(=O)[nH]1,"InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)",pKa1,7,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,6-Azauracil,serjeant,,A,, -serjeant2164,O=c1cn[nH]c(=O)[nH]1,"InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)",pKa2,12.9,25,Titrant (CH3)4NOH,O5,Uncertain,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,6-Azauracil,serjeant,,A,25 (assumed), -serjeant2164,O=c1cn[nH]c(=O)[nH]1,"InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)",pKa1,7,25,C=0.01,E3bg,Uncertain,K9,,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,6-Azauracil,serjeant,,A,, -serjeant2164,O=c1cn[nH]c(=O)[nH]1,"InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)",pKa1,6.9,not_stated,C=0.005,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,6-Azauracil,serjeant,,A,, -serjeant2165,O=c1nc[nH][nH]c1=O,"InChI=1S/C3H3N3O2/c7-2-3(8)6-5-1-4-2/h1H,(H,6,8)(H,4,5,7)",pKaH1,7.21,not_stated,"C<0.0001, I=0.01, mixed constants",O5,Uncertain,B137,,,"1,2,4-Triazine-5,6(1H,2H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2165,O=c1nc[nH][nH]c1=O,"InChI=1S/C3H3N3O2/c7-2-3(8)6-5-1-4-2/h1H,(H,6,8)(H,4,5,7)",pKa1,12.07,not_stated,"C<0.0001, I=0.01, mixed constants",O5,Uncertain,B137,,,"1,2,4-Triazine-5,6(1H,2H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2166,O=c1nc[nH]c(=O)[nH]1,"InChI=1S/C3H3N3O2/c7-2-4-1-5-3(8)6-2/h1H,(H2,4,5,6,7,8)",pKa1,6.5,20,C=0.02,E3bg,Uncertain,A36,,,"1,3,5-Triazine-2,4(1H,3H)-dione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2166,O=c1nc[nH]c(=O)[nH]1,"InChI=1S/C3H3N3O2/c7-2-4-1-5-3(8)6-2/h1H,(H2,4,5,6,7,8)",pKa1,6.73,25,"Titrant (CH3)NOH, constant corrected for hydrolysis",E3bg,Approximate,J16,,,"1,3,5-Triazine-2,4(1H,3H)-dione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2167,O=C(O)c1c[nH]nn1,"InChI=1S/C3H3N3O2/c7-3(8)2-1-4-6-5-2/h1H,(H,7,8)(H,4,5,6)",pKa1,3.22,25,,E3bg,Uncertain,H13,,,"1,2,3-Triazole-4-carboxylic acid",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2167,O=C(O)c1c[nH]nn1,"InChI=1S/C3H3N3O2/c7-3(8)2-1-4-6-5-2/h1H,(H,7,8)(H,4,5,6)",pKa2,8.73,25,,E3bg,Uncertain,H13,,,"1,2,3-Triazole-4-carboxylic acid",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2168b,Cl/C=C/C(=O)O,"InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+",pKa1,3.79,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2168a,Cl\C=C/C(=O)O,"InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-",pKa1,3.45,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2169b,Br/C=C/C(=O)O,"InChI=1S/C3H3BrO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+",pKa1,3.71,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2169a,Br\C=C/C(=O)O,"InChI=1S/C3H3BrO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-",pKa1,3.32,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2170b,I/C=C/C(=O)O,"InChI=1S/C3H3IO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+",pKa1,3.74,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2170a,I\C=C/C(=O)O,"InChI=1S/C3H3IO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-",pKa1,3.42,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2171,O=c1[nH][nH]c(=O)c(=O)[nH]1,"InChI=1S/C3H3N3O3/c7-1-2(8)5-6-3(9)4-1/h(H,5,8)(H2,4,6,7,9)",pKa1,2.95,not_stated,C=0.005,E3bg,Uncertain,C29,,,"1,2,4-Triazine-3,5,6(1H,2H,4H)-trione-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2173b,[N+](=O)([O-])/C=C/C(=O)O,"InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/b2-1+",pKa1,2.58,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2174,N#CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H3N3O4/c4-2-1-3(5(7)8)6(9)10/h3H,1H2",pKa1,2.27,25,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,S77,,,"propanenitrile, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2174,N#CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H3N3O4/c4-2-1-3(5(7)8)6(9)10/h3H,1H2",pKa1,2.34,20,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,T58a,,,"propanenitrile, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2175,O=C1NC(=O)C(=NO)C(=O)N1,"InChI=1S/C4H3N3O4/c8-2-1(7-11)3(9)6-4(10)5-2/h11H,(H2,5,6,8,9,10)",pKa1,4.41,,,O5,Uncertain,T13,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-hydroxyimino-",['manual_inconsistent'],1,Violuric acid,serjeant,,A,, -serjeant2175,O=C1NC(=O)C(=NO)C(=O)N1,"InChI=1S/C4H3N3O4/c8-2-1(7-11)3(9)6-4(10)5-2/h11H,(H2,5,6,8,9,10)",pKa2,9.66,,,O5,Uncertain,T13,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-hydroxyimino-",['manual_inconsistent'],1,Violuric acid,serjeant,,A,, -serjeant2176,O=c1[nH]c(O)c([N+](=O)[O-])c(=O)[nH]1,"InChI=1S/C4H3N3O5/c8-2-1(7(11)12)3(9)6-4(10)5-2/h(H3,5,6,8,9,10)",pKa2,10.25,,,O5,Uncertain,T13,,,"pyrimidine-2,4(1H,3H)-dione, 6-hydroxy-5-nitro-",['manual_inconsistent'],1,Dilituric acid,serjeant,,A,, -serjeant2177,S=c1cn[nH]c(=S)[nH]1,"InChI=1S/C3H3N3S2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)",pKa1,5.66,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazine-3,5(2H,4H)-dithione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"2,4-Dithio-6-azauracil",serjeant,,A,, -serjeant2178,Nc1nc(=O)cn[nH]1,"InChI=1S/C3H4N4O/c4-3-6-2(8)1-5-7-3/h1H,(H3,4,6,7,8)",pKa1,1.55,25,,O5,Approximate,P70,,,"1,2,4-Triazine-5(2H)-one, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2179,CC(=O)C(Cl)Cl,"InChI=1S/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3",pKa1,14.9,,,KIN,Uncertain,B47,,,"propanone, 1,1-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2180,OCC(F)(F)C(F)F,"InChI=1S/C3H4F4O/c4-2(5)3(6,7)1-8/h2,8H,1H2",pKa1,12.74,25,,C3,Approximate,B8,,,"1-Propanol, 2,2,3,3-tetrafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2181,O=C1CNC(=O)N1,"InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)",pKa1,8.93,25,I=0.1(KNO3),E3bg,Approximate,C10,,,"Imidazolidine-2,4-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydantoin,serjeant,,A,, -serjeant2181,O=C1CNC(=O)N1,"InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)",pKa1,9.15,25,C=0.001,E3bg,Approximate,G62,,,"Imidazolidine-2,4-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydantoin,serjeant,,A,, -serjeant2181,O=C1CNC(=O)N1,"InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)",pKa1,9.16,18,I=0.01,O5,Uncertain,E4,,,"Imidazolidine-2,4-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydantoin,serjeant,,A,18+3, -serjeant2182,Nc1n[nH]c(=O)[nH]c1=O,"InChI=1S/C3H4N4O2/c4-1-2(8)5-3(9)7-6-1/h(H2,4,6)(H2,5,7,8,9)",pKa1,7.35,not_stated,C=0.005,E3bg,Uncertain,C29,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2183,Nc1nc(=O)[nH]c(=O)[nH]1,"InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)",pKaH1,1.8,not_stated,,O5,Uncertain,H43,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Ammelide,serjeant,,AH,, -serjeant2183,Nc1nc(=O)[nH]c(=O)[nH]1,"InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)",pKa1,6.9,not_stated,,O5,Uncertain,H43,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Ammelide,serjeant,,A,, -serjeant2183,Nc1nc(=O)[nH]c(=O)[nH]1,"InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)",pKa2,13.5,not_stated,,O5,Uncertain,H43,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Ammelide,serjeant,,A,, -serjeant2184,O=C(C=NO)C=NO,"InChI=1S/C3H4N2O3/c6-3(1-4-7)2-5-8/h1-2,7-8H",pKa1,7.65,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"propanone, 1,3-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2184,O=C(C=NO)C=NO,"InChI=1S/C3H4N2O3/c6-3(1-4-7)2-5-8/h1-2,7-8H",pKa1,7.58,not_stated,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Very uncertain,M103,,,"propanone, 1,3-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2184,O=C(C=NO)C=NO,"InChI=1S/C3H4N2O3/c6-3(1-4-7)2-5-8/h1-2,7-8H",pKa2,8.85,not_stated,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Very uncertain,M103,,,"propanone, 1,3-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2185,CSC(=O)C(=O)O,"InChI=1S/C3H4O3S/c1-7-3(6)2(4)5/h1H3,(H,4,5)",pKa1,0.54,30,"I=1.0, mixed constant (Estimated thermodynamic value=1)",O5,Uncertain,H35,,,"acetic acid, 2-methylthio-2-oxo-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2186,COC(=O)C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H4N2O6/c1-11-3(6)2(4(7)8)5(9)10/h2H,1H3",pKa1,0.98,20,In aqueous Ho scale,O6,Uncertain,T58a,,,"Methyl 2,2-dinitroacetate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2187,O=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H4N4O8/c8-4(9)2(5(10)11)1-3(6(12)13)7(14)15/h2-3H,1H2",pKa1,1.15,5,"In aqueous Hcl solutions, H_ scale",O6,Uncertain,N39,,,"propane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,Hcl -serjeant2187,O=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H4N4O8/c8-4(9)2(5(10)11)1-3(6(12)13)7(14)15/h2-3H,1H2",pKa1,1.11,20,"In aqueous Hcl solutions, H_ scale",O6,Uncertain,N39,,,"propane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,Hcl -serjeant2187,O=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H4N4O8/c8-4(9)2(5(10)11)1-3(6(12)13)7(14)15/h2-3H,1H2",pKa2,5.04,5,"In aqueous Hcl solutions, H_ scale",O5,Approximate,N39,,,"propane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,Hcl -serjeant2187,O=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H4N4O8/c8-4(9)2(5(10)11)1-3(6(12)13)7(14)15/h2-3H,1H2",pKa2,4.96,20,"In aqueous Hcl solutions, H_ scale",O5,Approximate,N39,,,"propane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,Hcl -serjeant2188,Cc1nc(=S)s[nH]1,"InChI=1S/C3H4N2S2/c1-2-4-3(6)7-5-2/h1H3,(H,4,5,6)",pKa1,5.18,25,"C=0.01, mixed constant",E3bg,Approximate,G30,,,"1,2,4-Thiadiazole-5(2H)-thione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2189,Cc1n[nH]c(=S)s1,"InChI=1S/C3H4N2S2/c1-2-4-5-3(6)7-2/h1H3,(H,5,6)",pKa1,4.9,25,"C=0.004, mixed constant",E3bg,Approximate,S9,,,"1,3,4-Thiadiazole-2(3H)-thione, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2190,N#CCC(=O)NN,"InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)",pKaH1,2.47,25,Mixed constant,E3bg,Uncertain,T43,,,"acetohydrazide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2190,N#CCC(=O)NN,"InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)",pKa1,11.04,25,Mixed constant,E3bg,Uncertain,T43,,,"acetohydrazide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2190,N#CCC(=O)NN,"InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)",pKaH1,2.3,,Mixed constant,O,,Z14,,,"acetohydrazide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2190,N#CCC(=O)NN,"InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)",pKa1,11.15,,Mixed constant,O,,Z14,,,"acetohydrazide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2191,Nc1nc(N)[nH]c(=O)n1,"InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)",pKaH1,4.5,,,O5,Uncertain,H43,,,"1,3,5-Triazin-2(1H)-one, 4,6-diamino-",['manual_inconsistent'],1,Ammeline,serjeant,,AH,, -serjeant2191,Nc1nc(N)[nH]c(=O)n1,"InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)",pKa1,9.4,,,O5,Uncertain,H43,,,"1,3,5-Triazin-2(1H)-one, 4,6-diamino-",['manual_inconsistent'],1,Ammeline,serjeant,,A,, -serjeant2192,CC(=O)CCl,"InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3",pKa1,16.5,,,KIN,Uncertain,B47,,,"propanone, 1-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2193,CC(=O)CBr,"InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3",pKa1,16.1,,,KIN,Uncertain,B47,,,"propanone, 1-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2194,CC(=O)C=NO,"InChI=1S/C3H5NO2/c1-3(5)2-4-6/h2,6H,1H3",pKa1,8.35,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"propanone, 1-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2194,CC(=O)C=NO,"InChI=1S/C3H5NO2/c1-3(5)2-4-6/h2,6H,1H3",pKa1,8.3,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"propanone, 1-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2195,O=C1CNNC(=O)N1,"InChI=1S/C3H5N3O2/c7-2-1-4-6-3(8)5-2/h4H,1H2,(H2,5,6,7,8)",pKa1,10.3,25,C=0.001,E3bg,Uncertain,G62,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 1,6-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,"6-Azauracil, 6-dihydro",serjeant,,A,, -serjeant2195,O=C1CNNC(=O)N1,"InChI=1S/C3H5N3O2/c7-2-1-4-6-3(8)5-2/h4H,1H2,(H2,5,6,7,8)",pKa1,10.3,25,Titrant (CH3)4NOH,E3bg,Uncertain,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 1,6-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,"6-Azauracil, 6-dihydro",serjeant,,A,, -serjeant2196,O=C1NCNC(=O)N1,"InChI=1S/C3H5N3O2/c7-2-4-1-5-3(8)6-2/h1H2,(H3,4,5,6,7,8)",pKa1,10.7,25,Titrant N(Me)4OH,E3bg,Uncertain,J16,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 5,6-dihydro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"5-Azauracil, 5,6-dihydro",serjeant,,A,, -serjeant2197,CC(Cl)C(=O)O,"InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)",pKa1,2.89,25,"C=0.01 -Values in mixed solvents also given",E3bg,Approximate,B113,,,"propanoic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2198,O=C(O)CCCl,"InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)",pKa1,4.08,25,"C=0.01 -Values in mixed solvents also given",E3bg,Approximate,B113,,,"propanoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2198,O=C(O)CCCl,"InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)",pKa1,3.93,25,"I=1.0(KCl), mixed constant",E3bg,Approximate,S18,,,"propanoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2199,CC(Br)C(=O)O,"InChI=1S/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)",pKa1,3.01,25,"I=0.1 (KCl), concentration constant",E3bg,Approximate,S1,,,"propanoic acid, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2200,O=C(O)CCBr,"InChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)",pKa1,4.01,25,"C=0.01 -Value in mixed solvents also given",E3bg,Approximate,B113,,,"propanoic acid, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2200,O=C(O)CCBr,"InChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)",pKa1,4.07,25,"I=0.1 (KCl), concentration constant",E3bg,Approximate,S1,,,"propanoic acid, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2201,CC(=O)C[N+](=O)[O-],"InChI=1S/C3H5NO3/c1-3(5)2-4(6)7/h2H2,1H3",pKa1,5.1,25,,E3bg,Approximate,P18,,,"propanone, 1-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2202,NC(C(=O)O)C(=O)O,"InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)",pKaH1,3.32,20,C=0.0027,E3bg,Approximate,S45,,,"propanedioic acid, amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2202,NC(C(=O)O)C(=O)O,"InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)",pKa1,9.83,20,C=0.0027,E3bg,Approximate,S45,,,"propanedioic acid, amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2203,O=[N+]([O-])C(C=NO)C=NO,"InChI=1S/C3H5N3O4/c7-4-1-3(2-5-8)6(9)10/h1-3,7-8H",pKa2,10.4,not_stated,,O5,Uncertain,D36,,,"propanedial dioxime, 2-nitro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2203,O=[N+]([O-])C(C=NO)C=NO,"InChI=1S/C3H5N3O4/c7-4-1-3(2-5-8)6(9)10/h1-3,7-8H",pKa3,11.5,not_stated,,O5,Uncertain,D36,,,"propanedial dioxime, 2-nitro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2204,CC(O[N+](=O)[O-])C(=O)O,"InChI=1S/C3H5NO5/c1-2(3(5)6)9-4(7)8/h2H,1H3,(H,5,6)",pKa1,2.39,not_stated,C=0.025,E3bg,Uncertain,M9,,,"propanoic acid, 2-nitrooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2205,O=C(O)CCO[N+](=O)[O-],"InChI=1S/C3H5NO5/c5-3(6)1-2-9-4(7)8/h1-2H2,(H,5,6)",pKa1,3.97,not_stated,C=0.025,E3bg,Uncertain,M9,,,"propanoic acid, 3-nitrooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2206,NC(=O)CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H5N3O5/c4-2(7)1-3(5(8)9)6(10)11/h3H,1H2,(H2,4,7)",pKa1,3.41,20,,O5,Approximate,T58a,,,"propanamide, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2207,O=[N+]([O-])CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H5N3O6/c7-4(8)2-1-3(5(9)10)6(11)12/h3H,1-2H2",pKa1,3.24,25,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,S77,,,"propane, 1,1,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2207,O=[N+]([O-])CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H5N3O6/c7-4(8)2-1-3(5(9)10)6(11)12/h3H,1-2H2",pKa1,3.37,20,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,T58a,,,"propane, 1,1,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2208,C=C(OP(=O)(O)O)C(=O)O,"InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)",pKa2,3.4,,I=0.1 [(n-C3H7)NI],E3bg,Uncertain,W41,,,"propenoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2208,C=C(OP(=O)(O)O)C(=O)O,"InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)",pKa3,6.35,,I=0.1 [(n-C3H7)NI],E3bg,Uncertain,W41,,,"propenoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2208,C=C(OP(=O)(O)O)C(=O)O,"InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)",pKa2,3.5,,I=0.4,E3bg,Uncertain,W41,,,"propenoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2208,C=C(OP(=O)(O)O)C(=O)O,"InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)",pKa3,6.4,,I=0.4,E3bg,Uncertain,W41,,,"propenoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2209,O=[N+]([O-])OCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H5N3O7/c7-4(8)3(5(9)10)1-2-13-6(11)12/h3H,1-2H2",pKa1,3.67,20,,O5,Approximate,T58a,,,"propane, 1,1-dinitro-3-nitrooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2210,CC(=O)CS,"InChI=1S/C3H6OS/c1-3(4)2-5/h5H,2H2,1H3",pKa1,7.86,25,,E3bg,Approximate,K58,,,"propanone, 1-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2212,CC(C=NO)=NO,"InChI=1S/C3H6N2O2/c1-3(5-7)2-4-6/h2,6-7H,1H3",pKa1,9.7,25,,E3bg,Uncertain,U10,,,"propanone oxime, 1-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2213,CSCC(=O)O,"InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.655,25,"C=0.001, I=0.10(KNO3), concentration constant",E3bg,Approximate,P40,,,"acetic acid, methylthio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2214,COC(=O)CS,"InChI=1S/C3H6O2S/c1-5-3(4)2-6/h6H,2H2,1H3",pKa1,8.03,25,,O5,Approximate,K69,,,Methyl 2-mercaptoacetate,['manual_inconsistent'],1,Methylthioglycolate,serjeant,,A,, -serjeant2214,COC(=O)CS,"InChI=1S/C3H6O2S/c1-5-3(4)2-6/h6H,2H2,1H3",pKa1,7.68,20,,E3bg,Uncertain,D8,,,Methyl 2-mercaptoacetate,['manual_inconsistent'],1,Methylthioglycolate,serjeant,,A,, -serjeant2215,CC(S)C(=O)O,"InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)",pKa1,3.63,20,"I=C=0.01, mixed constants",E3bg,Approximate,S17,,,"propanoic acid, 2-mercapto-",['manual_inconsistent'],1,Thiolactic acid,serjeant,,A,, -serjeant2215,CC(S)C(=O)O,"InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)",pKa2,10.24,20,"I=C=0.01, mixed constants",E3bg,Approximate,S17,,,"propanoic acid, 2-mercapto-",['manual_inconsistent'],1,Thiolactic acid,serjeant,,A,, -serjeant2215,CC(S)C(=O)O,"InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)",pKa1,3.66,30,"I=C=0.01, mixed constants",E3bg,Approximate,S17,,,"propanoic acid, 2-mercapto-",['manual_inconsistent'],1,Thiolactic acid,serjeant,,A,, -serjeant2215,CC(S)C(=O)O,"InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)",pKa2,10.18,30,"I=C=0.01, mixed constants",E3bg,Approximate,S17,,,"propanoic acid, 2-mercapto-",['manual_inconsistent'],1,Thiolactic acid,serjeant,,A,, -serjeant2215,CC(S)C(=O)O,"InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)",pKa1,3.7,40,"I=C=0.01, mixed constants",E3bg,Approximate,S17,,,"propanoic acid, 2-mercapto-",['manual_inconsistent'],1,Thiolactic acid,serjeant,,A,, -serjeant2215,CC(S)C(=O)O,"InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)",pKa2,10.11,40,"I=C=0.01, mixed constants",E3bg,Approximate,S17,,,"propanoic acid, 2-mercapto-",['manual_inconsistent'],1,Thiolactic acid,serjeant,,A,, -serjeant2215,CC(S)C(=O)O,"InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)",pKa2,10.26,20,C=0.001,Polarography,Approximate,S17,,,"propanoic acid, 2-mercapto-",['manual_inconsistent'],1,Thiolactic acid,serjeant,,A,, -serjeant2215,CC(S)C(=O)O,"InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)",pKa2,10.19,30,C=0.001,Polarography,Approximate,S17,,,"propanoic acid, 2-mercapto-",['manual_inconsistent'],1,Thiolactic acid,serjeant,,A,, -serjeant2215,CC(S)C(=O)O,"InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)",pKa2,10,40,C=0.001,Polarography,Approximate,S17,,,"propanoic acid, 2-mercapto-",['manual_inconsistent'],1,Thiolactic acid,serjeant,,A,, -serjeant2216,O=C(O)CCS,"InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)",pKa2,10.84,25,"C=0.00015 -heat of ionization=6.10 kcal/mol",O5,Approximate,I20,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2216,O=C(O)CCS,"InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)",pKa1,4.38,25,"I=0.2, mixed constants",E3bg,Approximate,F9,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2216,O=C(O)CCS,"InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)",pKa2,10.38,25,"I=0.2, mixed constants",E3bg,Approximate,F9,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2216,O=C(O)CCS,"InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)",pKa1,4.27,30,"I=0.1(KCl), mixed constant",E3bg,Approximate,C23,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2216,O=C(O)CCS,"InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)",pKa2,10.2,20,"I=0.1(KCl), mixed constant",O5,Approximate,D8,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2216,O=C(O)CCS,"InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)",pKa2,10.03,30,"I=0.1(KCl), mixed constant",O5,Approximate,D8,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2216,O=C(O)CCS,"InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)",pKa2,9.85,40,"I=0.1(KCl), mixed constant",O5,Approximate,D8,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2216,O=C(O)CCS,"InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)",pKa2,10.05,30,"C=0.005, I=0.3(KCl)",E3bg,Approximate,F42,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2217,O=C(O)C(S)CS,"InChI=1S/C3H6O2S2/c4-3(5)2(7)1-6/h2,6-7H,1H2,(H,4,5)",pKa1,3.45,,Microconstants calculated,E3bg,,T9,,,"propanoic acid, 2,3-dimercapto-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2217,O=C(O)C(S)CS,"InChI=1S/C3H6O2S2/c4-3(5)2(7)1-6/h2,6-7H,1H2,(H,4,5)",pKa2,9.54,,Microconstants calculated,E3bg,,T9,,,"propanoic acid, 2,3-dimercapto-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2217,O=C(O)C(S)CS,"InChI=1S/C3H6O2S2/c4-3(5)2(7)1-6/h2,6-7H,1H2,(H,4,5)",pKa3,11.55,,Microconstants calculated,E3bg,,T9,,,"propanoic acid, 2,3-dimercapto-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2218,COC(=O)C[SeH],"InChI=1S/C3H6O2Se/c1-5-3(4)2-6/h6H,2H2,1H3",pKa1,4.7,25,,O5,Approximate,K69,,,Methyl 2-hydroselenoacetate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2219,O=[N+]([O-])CCC=NO,"InChI=1S/C3H6N2O3/c6-4-2-1-3-5(7)8/h2,6H,1,3H2",pKaH1,4.5,,,O5,Uncertain,D36,,,"propanal oxime, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2219,O=[N+]([O-])CCC=NO,"InChI=1S/C3H6N2O3/c6-4-2-1-3-5(7)8/h2,6H,1,3H2",pKa1,10.5,,,O5,Uncertain,D36,,,"propanal oxime, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2220,C=CCS(=O)(=O)O,"InChI=1S/C3H6O3S/c1-2-3-7(4,5)6/h2H,1,3H2,(H,4,5,6)",pKa1,-0.89,,I=2.0(HCl-NaCl),O6,Uncertain,M76,,,2-Propene-1-sulfonic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Allylsulfonic acid,serjeant,,A,, -serjeant2221,CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3",pKa1,5.65,25,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 mins. -Microscopic constants are also given",E3ag,Approximate,B45,,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2221,CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3",pKa1,5.61,20,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 mins. -Microscopic constants are also given",O5,Approximate,T58a,,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2221,CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3",pKa1,5.7,5,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 mins. -Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2221,CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3",pKa1,5.53,20,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 mins. -Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2221,CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3",pKa1,5.36,40,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 mins. -Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2221,CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3",pKa1,5.22,60,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 mins. -Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2221,CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3",pKa1,5.52,20,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 mins. -Microscopic constants are also given",O5,Uncertain,S83,Thermodynamic quantities are also given,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2222,O=S1(=O)CCS(=O)(=O)C1,"InChI=1S/C3H6O4S2/c4-8(5)1-2-9(6,7)3-8/h1-3H2",pKa1,13.9,25,No details,,Uncertain,C76,,,"1,3-Dithiacyclopentane, 1,1,3,3-tetraoxide-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant2223,COCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N2O5/c1-10-2-3(4(6)7)5(8)9/h3H,2H2,1H3",pKa1,3.48,25,"I=0.05 (phthalate buffers), mixed constant",O5,Approximate,S77,,,"ethane, 1-methoxy-2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2223,COCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N2O5/c1-10-2-3(4(6)7)5(8)9/h3H,2H2,1H3",pKa1,3.56,20,"I=0.05 (phthalate buffers), mixed constant",O5,Approximate,T58a,,,"ethane, 1-methoxy-2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2224,O=[N+]([O-])C(CCO)[N+](=O)[O-],"InChI=1S/C3H6N2O5/c6-2-1-3(4(7)8)5(9)10/h3,6H,1-2H2",pKa1,4.73,20,,O5,Approximate,T58a,,,"1-Propanol, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2224,O=[N+]([O-])C(CCO)[N+](=O)[O-],"InChI=1S/C3H6N2O5/c6-2-1-3(4(7)8)5(9)10/h3,6H,1-2H2",pKa1,4.68,5,,O5,Uncertain,S81,Thermodynamic quantities are derived from the results,,"1-Propanol, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2224,O=[N+]([O-])C(CCO)[N+](=O)[O-],"InChI=1S/C3H6N2O5/c6-2-1-3(4(7)8)5(9)10/h3,6H,1-2H2",pKa1,4.52,20,,O5,Uncertain,S81,Thermodynamic quantities are derived from the results,,"1-Propanol, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2224,O=[N+]([O-])C(CCO)[N+](=O)[O-],"InChI=1S/C3H6N2O5/c6-2-1-3(4(7)8)5(9)10/h3,6H,1-2H2",pKa1,4.37,40,,O5,Uncertain,S81,Thermodynamic quantities are derived from the results,,"1-Propanol, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2224,O=[N+]([O-])C(CCO)[N+](=O)[O-],"InChI=1S/C3H6N2O5/c6-2-1-3(4(7)8)5(9)10/h3,6H,1-2H2",pKa1,4.24,60,,O5,Uncertain,S81,Thermodynamic quantities are derived from the results,,"1-Propanol, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2225,O=C(O)CCS(=O)(=O)O,"InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)",pKa2(COOH),4.74,25,"C=0.002, I=0.01, mixed constant",E3bg,Approximate,B58,,,"propanoic acid, 3-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2225,O=C(O)CCS(=O)(=O)O,"InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)",pKa2,4.52,not_stated,"C=0.002, I=0.01, mixed constant",E,Uncertain,B21,,,"propanoic acid, 3-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2226,CN(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N4O6/c1-4(7(12)13)2-3(5(8)9)6(10)11/h3H,2H2,1H3",pKa1,2.69,20,,O5,Approximate,T58a,,,"ethylamine, N-methyl-N,2,2-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2227,O=[N+]([O-])NCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N4O6/c8-5(9)3(6(10)11)1-2-4-7(12)13/h3-4H,1-2H2",pKa1,3.71,20,,O5,Approximate,T58a,,,"propylamine, N,3,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2228,CC(C)=NO,"InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3",pKa1,12.42,25,,KIN,Uncertain,K28,,,Propanone oxime,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2229,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKaH1,2.3,,"I=0.5 (KCl), mixed constants",E3bg,Approximate,L27,,,"acetic acid, methylamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Sarcosine,serjeant,,AH,, -serjeant2229,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.14,,"I=0.5 (KCl), mixed constants",E3bg,Approximate,L27,,,"acetic acid, methylamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Sarcosine,serjeant,,A,, -serjeant2229,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,9.73,25,I=0.1(K2SO4),E3bg,Approximate,J5,,,"acetic acid, methylamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Sarcosine,serjeant,,A,, -serjeant2229,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.22,20,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"acetic acid, methylamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Sarcosine,serjeant,,A,, -serjeant2229,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.45,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"acetic acid, methylamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Sarcosine,serjeant,,A,, -serjeant2230,CCC[N+](=O)[O-],"InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3",pKa1,8.98,25,,E3bg,Approximate,W22,,,"propane, 1-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2231,CC(C)[N+](=O)[O-],"InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3",pKa1,7.7-7.8,25,,E3bg,Uncertain,W22,,,"propane, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2231,CC(C)[N+](=O)[O-],"InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3",pKa1,7.68,25,"C=0.05-0.06, equilibrium requires 12-24 hours",E3bg,Approximate,T67,,,"propane, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2231,CC(C)[N+](=O)[O-],"InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3",pKa1,7.63,30,"C=0.05-0.06, equilibrium requires 12-24 hours",E3bg,Approximate,T67,,,"propane, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2232,CCC(=O)NO,"InChI=1S/C3H7NO2/c1-2-3(5)4-6/h6H,2H2,1H3,(H,4,5)",pKa1,9.5,20,C=0.01,E3d,Uncertain,W39,,,Propanohydroxamic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2233,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKaH1,2.35,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,M61,, Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-",['manual_inconsistent'],1,α-Alanine,serjeant,,AH,, -serjeant2233,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKa1,9.59,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,M61,, Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-",['manual_inconsistent'],1,α-Alanine,serjeant,,A,, -serjeant2233,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKaH1,2.2,20,"C=0.002, I=0.1(KCl)",E3bg,Uncertain,G16,, Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-",['manual_inconsistent'],1,α-Alanine,serjeant,,AH,, -serjeant2233,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKa1,9.84,20,"C=0.002, I=0.1(KCl)",E3bg,Approximate,G16,, Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-",['manual_inconsistent'],1,α-Alanine,serjeant,,A,20 (assumed), -serjeant2233,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKaH1,2.31,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,C44,, Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-",['manual_inconsistent'],1,α-Alanine,serjeant,,AH,, -serjeant2233,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKa1,9.73,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,C44,, Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-",['manual_inconsistent'],1,α-Alanine,serjeant,,A,, -serjeant2233,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKaH1,2.39,25,"Change of optical rotation with pH, mixed constant",,Approximate,R12,, Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-",['manual_inconsistent'],1,α-Alanine,serjeant,,AH,, -serjeant2233,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKa1,9.84,25,"Change of optical rotation with pH, mixed constant",,Uncertain,R12,, Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-",['manual_inconsistent'],1,α-Alanine,serjeant,,A,25 (assumed), -serjeant2234,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKaH1,3.51,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,C44,,,"propanoic acid, 2-amino-",['manual_inconsistent'],1,β-Alanine,serjeant,,AH,, -serjeant2234,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKa1,10.2,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,C44,,,"propanoic acid, 2-amino-",['manual_inconsistent'],1,β-Alanine,serjeant,,A,, -serjeant2234,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKa1,10.55,30,"I=0.1 (KCl), mixed constant",E3bg,Approximate,C23,,,"propanoic acid, 2-amino-",['manual_inconsistent'],1,β-Alanine,serjeant,,A,, -serjeant2234,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKa1,10.17,25,"I=0.5(KNO3), concentration constant",E3bg,Approximate,T23,,,"propanoic acid, 2-amino-",['manual_inconsistent'],1,β-Alanine,serjeant,,A,, -serjeant2236,CC(O)C(=O)NO,"InChI=1S/C3H7NO3/c1-2(5)3(6)4-7/h2,5,7H,1H3,(H,4,6)",pK(L-isomer),9.35,,I=0.2(NaCl),E3bg,Uncertain,C72,,,"propanohydroxamic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1']",2,Lactohydroxamic acid,serjeant,,other,, -serjeant2237,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.18,37,"I=0.15(KNO3), mixed constants",E3bg,Approximate,P34,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Serine,serjeant,,AH,, -serjeant2237,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,8.84,37,"I=0.15(KNO3), mixed constants",E3bg,Approximate,P34,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Serine,serjeant,,A,, -serjeant2237,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.3,15,I=0.2(KNO3),E3bg,Approximate,R7,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Serine,serjeant,,AH,, -serjeant2237,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.34,15,I=0.2(KNO3),E3bg,Approximate,R7,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Serine,serjeant,,A,, -serjeant2237,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.29,25,I=0.2(KNO3),E3bg,Approximate,R7,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Serine,serjeant,,AH,, -serjeant2237,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.12,25,I=0.2(KNO3),E3bg,Approximate,R7,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Serine,serjeant,,A,, -serjeant2237,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.27,40,I=0.2(KNO3),E3bg,Approximate,R7,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Serine,serjeant,,AH,, -serjeant2237,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,8.78,40,I=0.2(KNO3),E3bg,Approximate,R7,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Serine,serjeant,,A,, -serjeant2238,C=CC[As](=O)(O)O,"InChI=1S/C3H7AsO3/c1-2-3-4(5,6)7/h2H,1,3H2,(H2,5,6,7)",pKa1,4.48,not_stated,Mixed constants,E3bg,Uncertain,C42,,,2-Propene-1-arsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2238,C=CC[As](=O)(O)O,"InChI=1S/C3H7AsO3/c1-2-3-4(5,6)7/h2H,1,3H2,(H2,5,6,7)",pKa2,7.51,not_stated,Mixed constants,E3bg,Uncertain,C42,,,2-Propene-1-arsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2239,NCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H7N3O4/c4-2-1-3(5(7)8)6(9)10/h3H,1-2,4H2",pKa1,2.71,20,,O5,Approximate,T58a,,,"propylamine, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2240,O=C(O)C(CO)OP(=O)(O)O,"InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)",pKa2,3.55,,I=0.1[(n-C3H7)4NI],E3bg,Uncertain,W41,,,"propanoic acid, 3-hydroxy-2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,Glyceric acid-2-phosphate,serjeant,,A,, -serjeant2240,O=C(O)C(CO)OP(=O)(O)O,"InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)",pKa3,7,,I=0.1[(n-C3H7)4NI],E3bg,Uncertain,W41,,,"propanoic acid, 3-hydroxy-2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,Glyceric acid-2-phosphate,serjeant,,A,, -serjeant2240,O=C(O)C(CO)OP(=O)(O)O,"InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)",pKa2,3.6,,I=0.4,E3bg,Uncertain,W41,,,"propanoic acid, 3-hydroxy-2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,Glyceric acid-2-phosphate,serjeant,,A,, -serjeant2240,O=C(O)C(CO)OP(=O)(O)O,"InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)",pKa3,7.1,,I=0.4,E3bg,Uncertain,W41,,,"propanoic acid, 3-hydroxy-2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,Glyceric acid-2-phosphate,serjeant,,A,, -serjeant2241,CN(C)C(=S)S,"InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)",pKa1,3.36,25,,KIN,Uncertain,M79,,,"methanedithioic acid, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N,N-dimethyl",serjeant,,A,, -serjeant2242,CCNC(=S)S,"InChI=1S/C3H7NS2/c1-2-4-3(5)6/h2H2,1H3,(H2,4,5,6)",pKa1,3.04,25,,KIN,Uncertain,M79,,,"methanedithioic acid, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,Dithiocarbamic acid N-ethyl,serjeant,,A,, -serjeant2243,OCC(S)CS,"InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2",pKa1,8.62,25,I=0.1(NaCl),"E3bg, R4",Approximate,A71,,,"1-Propanol, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,BAL,serjeant,,A,, -serjeant2243,OCC(S)CS,"InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2",pKa2,10.57,25,I=0.1(NaCl),"E3bg, R4",Approximate,A71,,,"1-Propanol, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,BAL,serjeant,,A,, -serjeant2243,OCC(S)CS,"InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2",pKa1,8.69,30,I=0.1 (KCl),E3bg,Approximate,L29,,,"1-Propanol, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,BAL,serjeant,,A,, -serjeant2243,OCC(S)CS,"InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2",pKa2,10.72,30,I=0.1 (KCl),E3bg,Approximate,L29,,,"1-Propanol, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,BAL,serjeant,,A,, -serjeant2244,COCC(=O)NN,"InChI=1S/C3H8N2O2/c1-7-2-3(6)5-4/h2,4H2,1H3,(H,5,6)",pKa1,2.76,25,mixed constant (?),E3bg,Uncertain,T43,,,"acetohydrazide, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2244,COCC(=O)NN,"InChI=1S/C3H8N2O2/c1-7-2-3(6)5-4/h2,4H2,1H3,(H,5,6)",pKa2(NH),12.14,25,mixed constant (?),O5,Uncertain,T43,,,"acetohydrazide, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2245,CC(N)C(=O)NO,"InChI=1S/C3H8N2O2/c1-2(4)3(6)5-7/h2,7H,4H2,1H3,(H,5,6)",pKa1,7.25,25,"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,"propanohydroxamic acid, 2-amino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25(?), -serjeant2246,NCCC(=O)NO,"InChI=1S/C3H8N2O2/c4-2-1-3(6)5-7/h7H,1-2,4H2,(H,5,6)",pKa1,7.9,25,"C=0.02, I=0.1 (KCl), mixed constant",E3bg,Uncertain,M66,,,"propanohydroxamic acid, 3-amino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25(?), -serjeant2247,NCC(N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",pKaH2,1.3,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,H25,,,"propanoic acid, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2247,NCC(N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",pKaH1,6.79,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,H25,,,"propanoic acid, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2247,NCC(N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",pKa1,9.51,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,H25,,,"propanoic acid, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2248,OCC(O)CS,"InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2",pKa1,9.46,25,I=0.1(NaCl),"E3bg, R4",Approximate,A71,,,"1,2-Propanediol, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2248,OCC(O)CS,"InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2",pKa1,9.51,25,I=0.1(NaCl),E3bg,Approximate,K58,,,"1,2-Propanediol, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2249,O=S(=O)(O)CC(S)CS,"InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)",pKa2,8.84,,I=0.1(KCl),E3b,,P67,,,"1-Propanesulfonic acid, 2,3-dimercapto-",['manual_inconsistent'],1,Unithiol,serjeant,,A,, -serjeant2249,O=S(=O)(O)CC(S)CS,"InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)",pKa3,11.2,,I=0.1(KCl),E3b,,P67,,,"1-Propanesulfonic acid, 2,3-dimercapto-",['manual_inconsistent'],1,Unithiol,serjeant,,A,, -serjeant2249,O=S(=O)(O)CC(S)CS,"InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)",pKa2,8.93,25,"C=0.004-0.01, I=0.1 (KCl)","E3bg, R4",Approximate,A70,,,"1-Propanesulfonic acid, 2,3-dimercapto-",['manual_inconsistent'],1,Unithiol,serjeant,,A,, -serjeant2249,O=S(=O)(O)CC(S)CS,"InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)",pKa3,11.94,25,I=0.1(KCl),"E3bg, R4",Approximate,A70,,,"1-Propanesulfonic acid, 2,3-dimercapto-",['manual_inconsistent'],1,Unithiol,serjeant,,A,, -serjeant2250,O=S(=O)(O)C(CS)CS,"InChI=1S/C3H8O3S3/c4-9(5,6)3(1-7)2-8/h3,7-8H,1-2H2,(H,4,5,6)",pKa2,8.74,,,E3b,,P67,,,"2-Propanesulfonic acid, 1,3-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2250,O=S(=O)(O)C(CS)CS,"InChI=1S/C3H8O3S3/c4-9(5,6)3(1-7)2-8/h3,7-8H,1-2H2,(H,4,5,6)",pKa3,11.67,,,E3b,,P67,,,"2-Propanesulfonic acid, 1,3-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2251,CS(=O)(=O)CS(C)(=O)=O,"InChI=1S/C3H8O4S2/c1-8(4,5)3-9(2,6)7/h3H2,1-2H3",pKa1,12.54,25,C=0.006-0.023,E3bg,Approximate,H42,,,"2,4-Dithiapentane-2,2,4,4-tetraoxide","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Methane, bis(methylsulfonyl)",serjeant,,A,, -serjeant2252,CCOP(C)(=O)O,"InChI=1S/C3H9O3P/c1-3-6-7(2,4)5/h3H2,1-2H3,(H,4,5)",pKa1,2.25,20,C=0.005,E3bg,Uncertain,N28,,,Ethyl hydrogen methylphosphonate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2253,CC(C)P(=O)(O)O,"InChI=1S/C3H9O3P/c1-3(2)7(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa1,2.55,not_stated,C=0.02,E3bg,Uncertain,C38,,,Isopropylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2253,CC(C)P(=O)(O)O,"InChI=1S/C3H9O3P/c1-3(2)7(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa2,7.75,not_stated,C=0.02,E3bg,Uncertain,C38,,,Isopropylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2254,CCP(=O)(O)OC,"InChI=1S/C3H9O3P/c1-3-7(4,5)6-2/h3H2,1-2H3,(H,4,5)",pKa1,1.88,20,Concentration constant,E3bg,Uncertain,A15,,,Methyl hydrogen ethylphosphonate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2255,CC(C)[As](=O)(O)O,"InChI=1S/C3H9AsO3/c1-3(2)4(5,6)7/h3H,1-2H3,(H2,5,6,7)",pKa1,4.86,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Isopropylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2255,CC(C)[As](=O)(O)O,"InChI=1S/C3H9AsO3/c1-3(2)4(5,6)7/h3H,1-2H3,(H2,5,6,7)",pKa2,8.36,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Isopropylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2256,CC(C)OP(=O)(O)O,"InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa1,1.72,14.3,C=0.02,E3bg,Uncertain,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2256,CC(C)OP(=O)(O)O,"InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa1,1.75,22.2,C=0.02,E3bg,Uncertain,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2256,CC(C)OP(=O)(O)O,"InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa1,1.79,31.2,C=0.02,E3bg,Uncertain,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2256,CC(C)OP(=O)(O)O,"InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa1,1.86,41.4,C=0.02,E3bg,Uncertain,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2256,CC(C)OP(=O)(O)O,"InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa1,1.93,50.3,C=0.02,E3bg,Uncertain,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2256,CC(C)OP(=O)(O)O,"InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa2,7.03,14.3,C=0.02,E3bg,Approximate,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2256,CC(C)OP(=O)(O)O,"InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa2,7.02,22.2,C=0.02,E3bg,Approximate,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2256,CC(C)OP(=O)(O)O,"InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa2,7.03,31.2,C=0.02,E3bg,Approximate,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2256,CC(C)OP(=O)(O)O,"InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa2,7.07,41.4,C=0.02,E3bg,Approximate,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2256,CC(C)OP(=O)(O)O,"InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa2,7.07,50.3,C=0.02,E3bg,Approximate,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2257,CCCOP(=O)(O)O,"InChI=1S/C3H9O4P/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H2,4,5,6)",pKa1,1.88,25,"m=0.04, mixed constants",E3bg,Uncertain,K67,,,Propyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2257,CCCOP(=O)(O)O,"InChI=1S/C3H9O4P/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H2,4,5,6)",pKa2,6.67,25,"m=0.04, mixed constants",E3bg,Approximate,K67,,,Propyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.656,25,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, -serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.07,20,I=0.1 (KCl),E3bg,Approximate,S37,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, -serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.642,5,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, -serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.641,10,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, -serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.643,15,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, -serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.648,20,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, -serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.667,30,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, -serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.679,35,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, -serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.685,37,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, -serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.694,40,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, -serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.713,45,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, -serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.733,60,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, -serjeant2259,O=P(O)(O)OC(CO)CO,"InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6,25,"C=0.05, I=1.0(KCl), mixed constant",E3bg,Uncertain,S19,,,(2-Hydroxy-1-hydroxymethyl)ethyl dihydrogen phosphate,['manual_no_smiles'],1,Glycerol-2-phosphoric acid,serjeant,,A,, -serjeant2260,CC(N)CS,"InChI=1S/C3H9NS/c1-3(4)2-5/h3,5H,2,4H2,1H3",pKaH1,8.14,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"1-Propanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2260,CC(N)CS,"InChI=1S/C3H9NS/c1-3(4)2-5/h3,5H,2,4H2,1H3",pKa1,10.81,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"1-Propanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2261,CC(S)CN,"InChI=1S/C3H9NS/c1-3(5)2-4/h3,5H,2,4H2,1H3",pKaH1,8.1,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2261,CC(S)CN,"InChI=1S/C3H9NS/c1-3(5)2-4/h3,5H,2,4H2,1H3",pKa1,10.12,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2262,CC(C)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C3H10O6P2/c1-3(2,10(4,5)6)11(7,8)9/h1-2H3,(H2,4,5,6)(H2,7,8,9)",pKa2,2.94,25,I=0.5 constants,E3bg,Approximate,C17,,,Isopropylidendisphonic acid,['manual_no_smiles'],1,,serjeant,,A,, -serjeant2262,CC(C)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C3H10O6P2/c1-3(2,10(4,5)6)11(7,8)9/h1-2H3,(H2,4,5,6)(H2,7,8,9)",pKa3,7.75,25,I=0.5 constants,E3bg,Approximate,C17,,,Isopropylidendisphonic acid,['manual_no_smiles'],1,,serjeant,,A,, -serjeant2262,CC(C)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C3H10O6P2/c1-3(2,10(4,5)6)11(7,8)9/h1-2H3,(H2,4,5,6)(H2,7,8,9)",pKa4,12.4,25,I=0.5 constants,E3bg,Uncertain,C17,,,Isopropylidendisphonic acid,['manual_no_smiles'],1,,serjeant,,A,25 (assumed), -serjeant2262,CC(C)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C3H10O6P2/c1-3(2,10(4,5)6)11(7,8)9/h1-2H3,(H2,4,5,6)(H2,7,8,9)",pKa2,3.16,25,"C=0.005, I=0.032-0.25",E3bg,Approximate,G36,,,Isopropylidendisphonic acid,['manual_no_smiles'],1,,serjeant,,A,, -serjeant2262,CC(C)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C3H10O6P2/c1-3(2,10(4,5)6)11(7,8)9/h1-2H3,(H2,4,5,6)(H2,7,8,9)",pKa3,8.04,25,"C=0.005, I=0.032-0.25",E3bg,Approximate,G36,,,Isopropylidendisphonic acid,['manual_no_smiles'],1,,serjeant,,A,, -serjeant2262,CC(C)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C3H10O6P2/c1-3(2,10(4,5)6)11(7,8)9/h1-2H3,(H2,4,5,6)(H2,7,8,9)",pKa4,12.1,25,"C=0.005, I=0.032-0.25",E3bg,Uncertain,G36,,,Isopropylidendisphonic acid,['manual_no_smiles'],1,,serjeant,,A,25 (assumed), -serjeant2263,CC(CP(=O)(O)O)P(=O)(O)O,"InChI=1S/C3H10O6P2/c1-3(11(7,8)9)2-10(4,5)6/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9)",pKa1,<2,20,I=0.1 (KCl),E3bg,Uncertain,S48,,,"1,2-Propanediyldiphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2263,CC(CP(=O)(O)O)P(=O)(O)O,"InChI=1S/C3H10O6P2/c1-3(11(7,8)9)2-10(4,5)6/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9)",pKa2,2.6,20,I=0.1 (KCl),E3bg,Uncertain,S48,,,"1,2-Propanediyldiphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2263,CC(CP(=O)(O)O)P(=O)(O)O,"InChI=1S/C3H10O6P2/c1-3(11(7,8)9)2-10(4,5)6/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9)",pKa3,7,20,I=0.1 (KCl),E3bg,Approximate,S48,,,"1,2-Propanediyldiphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant2263,CC(CP(=O)(O)O)P(=O)(O)O,"InChI=1S/C3H10O6P2/c1-3(11(7,8)9)2-10(4,5)6/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9)",pKa4,9.27,20,I=0.1 (KCl),E3bg,Approximate,S48,,,"1,2-Propanediyldiphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa1,<2,20,I=0.1 (KCl),E3bg,Uncertain,S48,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,, -serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa2,2.6,20,I=0.1 (KCl),E3bg,Uncertain,S48,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,, -serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa3,7.34,20,I=0.1 (KCl),E3bg,Approximate,S48,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,20 (assumed), -serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa4,8.35,20,I=0.1 (KCl),E3bg,Approximate,S48,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,20 (assumed), -serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa2,2.6,20,"I=0.1(KCl), mixed constant",E3bg,Uncertain,S53,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,, -serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa3,7.34,20,"I=0.1(KCl), mixed constant",E3bg,Approximate,S53,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,20 (assumed), -serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa4,8.35,20,"I=0.1(KCl), mixed constant",E3bg,Approximate,S53,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,20 (assumed), -serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa1,1.6,,"Average of values at 25, 37, and 50, extrapolated from values at I=0.1-1.0",E3bg,Uncertain,I6,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,, -serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa2,3.06,,"Average of values at 25, 37, and 50, extrapolated from values at I=0.1-1.0",E3bg,Uncertain,I6,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,, -serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa3,7.65,,"Average of values at 25, 37, and 50, extrapolated from values at I=0.1-1.0",E3bg,Uncertain,I6,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,, -serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa4,8.63,,"Average of values at 25, 37, and 50, extrapolated from values at I=0.1-1.0",E3bg,Uncertain,I6,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,, -serjeant2266,Nc1ncc(Sc2ccccc2N)c(O)n1,"InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)",pKa1,3.2,,No details given,,,S107,,,"1,7-Dicarbadodecaborane(12)-1-carboxylic acid",['manual_no_smiles'],1,Neobarenecarboxylic acid,serjeant,,A,, -serjeant2267,O=C(C(F)(F)Cl)C(F)(F)Cl,"InChI=1S/C3Cl2F4O/c4-2(6,7)1(10)3(5,8)9",pKa1,6.67,,Conditions not stated (pK of hydrate),,Uncertain,M73,,,"propanone, 1,3-dichloro-1,1,3,3-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2268,O=C(C(F)(F)Cl)C(F)(Cl)Cl,"InChI=1S/C3Cl3F3O/c4-2(5,7)1(10)3(6,8)9",pKa1,6.48,,Conditions not stated (pK of hydrate),,Uncertain,M73,,,"propanone, 1,1,3-trichloro-1,3,3-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2269,O=C(C(F)(Cl)Cl)C(F)(Cl)Cl,"InChI=1S/C3Cl4F2O/c4-2(5,8)1(10)3(6,7)9",pKa1,6.42,,Conditions not stated (pK of hydrate),,Uncertain,M73,,,"propanone, 1,1,3,3-tetrachloro-1,3-difluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2270,ON=C(C(F)(F)F)C(F)(F)F,"InChI=1S/C3HF6NO/c4-2(5,6)1(10-11)3(7,8)9/h11H",pKa1,6,25,Mixed constant,E3bg,Uncertain,K38,,,"propanone oxime, hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2270,ON=C(C(F)(F)F)C(F)(F)F,"InChI=1S/C3HF6NO/c4-2(5,6)1(10-11)3(7,8)9/h11H",pKa1,6,25,Mixed constant,E3bg,Uncertain,D65,,,"propanone oxime, hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2271,O=C(C(F)F)C(F)(F)Cl,"InChI=1S/C3HClF4O/c4-3(7,8)1(9)2(5)6/h2H",pKa1,7.9,,Conditions not stated (pK of hydrate),,Uncertain,M73,,,"propanone, 1-chloro-1,1,3,3-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2272,O=C(C(Br)Br)C(F)(F)F,"InChI=1S/C3HBr2F3O/c4-2(5)1(9)3(6,7)8/h2H",pKa1,7.69,,Conditions not stated (pK of hydrate),,Uncertain,M73,,,"propanone, 1,1-dibromo-3,3,3-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2273,O=c1[nH]nc(Cl)c(=O)[nH]1,"InChI=1S/C3H2ClN3O2/c4-1-2(8)5-3(9)7-6-1/h(H2,5,7,8,9)",pKa1,5.8,not_stated,C=0.005,E3bg,Uncertain,C29,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-chloro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"6-Azauracil, 5-chloro",serjeant,,A,, -serjeant2274,O=c1[nH]nc(Br)c(=O)[nH]1,"InChI=1S/C3H2BrN3O2/c4-1-2(8)5-3(9)7-6-1/h(H2,5,7,8,9)",pKa1,6.05,not_stated,C=0.005,E3bg,Uncertain,C29,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"6-Azauracil, 5-bromo",serjeant,,A,, -serjeant2274,O=c1[nH]nc(Br)c(=O)[nH]1,"InChI=1S/C3H2BrN3O2/c4-1-2(8)5-3(9)7-6-1/h(H2,5,7,8,9)",pKa1,6,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"6-Azauracil, 5-bromo",serjeant,,A,, -serjeant2275,O=c1[nH]nc(I)c(=O)[nH]1,"InChI=1S/C3H2IN3O2/c4-1-2(8)5-3(9)7-6-1/h(H2,5,7,8,9)",pKa1,6.27,not_stated,C=0.005,E3bg,Uncertain,C29,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-iodo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Azauracil, 5-iodo",serjeant,,A,, -serjeant2276,ONC(C(F)(F)F)C(F)(F)F,"InChI=1S/C3H3F6NO/c4-2(5,6)1(10-11)3(7,8)9/h1,10-11H",pKa1,8.5,25,,E3bg,Uncertain,D65,,,"ethylhydroxylamine, 2,2,2-trifluoro-1-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2277,O=c1ccs[nH]1,"InChI=1S/C3H3NOS/c5-3-1-2-6-4-3/h1-2H,(H,4,5)",pKa1,-0.33,25,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,C82,,,Isothiazol-3(2H)-one,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,H2SO4 -serjeant2278,O=C1CSC(=S)N1,"InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)",pKa1,5.18,20,I=0.1(NaClO4),DIS,Uncertain,N17,,,"thiazolidin-4-one, 2-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Rhodanine,serjeant,,A,, -serjeant2279,O=c1[nH]ncc(=S)[nH]1,"InChI=1S/C3H3N3OS/c7-3-5-2(8)1-4-6-3/h1H,(H2,5,6,7,8)",pKa1,6.33,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazin-3(2H)-one, 4,5-dihydro-5-thioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"6-Azauracil, 5-mercapto",serjeant,,A,, -serjeant2280,O=c1cn[nH]c(=S)[nH]1,"InChI=1S/C3H3N3OS/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)",pKa1,5.98,25,C=0.001-0.005,E3bg,Approximate,G63,,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-3-thioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"6-Azauracil, 2-mercapto",serjeant,,A,, -serjeant2280,O=c1cn[nH]c(=S)[nH]1,"InChI=1S/C3H3N3OS/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)",pKa1,5.98,25,C=0.004,E3bg,Approximate,K9,,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-3-thioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"6-Azauracil, 2-mercapto",serjeant,,A,, -serjeant2281,O=C1CSC(=O)N1,"InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)",pKa1,6.44,not_stated,"I=0.01 -Value in mixed solvent also given",O5,Uncertain,T14,,,"Thiazolidine-2,4-dione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2282,O=C(O)CSC(F)(F)F,"InChI=1S/C3H3F3O2S/c4-3(5,6)9-1-2(7)8/h1H2,(H,7,8)",pKa1,2.95,25,,C2,Approximate,O20,,,"acetic acid, trifluoromethylthio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2283,O=C(O)CS(=O)C(F)(F)F,"InChI=1S/C3H3F3O3S/c4-3(5,6)10(9)1-2(7)8/h1H2,(H,7,8)",pKa1,2.06,25,,C2,Approximate,O20,,,"acetic acid, trifluoromethylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2284,O=C(O)CS(=O)(=O)C(F)(F)F,"InChI=1S/C3H3F3O4S/c4-3(5,6)11(9,10)1-2(7)8/h1H2,(H,7,8)",pKa1,1.88,25,Compound unstable in aq. solution,C2,Uncertain,O20,,,"acetic acid, trifluoromethylsulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2285,Cc1n[nH]c(=S)o1,"InChI=1S/C3H4N2OS/c1-2-4-5-3(7)6-2/h1H3,(H,5,7)",pKa1,5.01,25,"C=0.004, mixed constant",E3bg,Approximate,S9,,,"1,3,4-Oxadiazole-2(3H)-thione, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2286,O=C(O)CCN(F)F,"InChI=1S/C3H5F2NO2/c4-6(5)2-1-3(7)8/h1-2H2,(H,7,8)",pKa1,3.74,25,Mixed constant,E3bg,Approximate,B37,,,"propanoic acid, 3-difluoroamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2287,O=C(O)CNC(=S)S,"InChI=1S/C3H5NO2S2/c5-2(6)1-4-3(7)8/h1H2,(H,5,6)(H2,4,7,8)",pKaH1,3.12,30,"I=0.1, mixed constants",E3b,Very uncertain,B169,,,"acetic acid, (dithiocarboxy)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2287,O=C(O)CNC(=S)S,"InChI=1S/C3H5NO2S2/c5-2(6)1-4-3(7)8/h1H2,(H,5,6)(H2,4,7,8)",pKa1,3.84,30,"I=0.1, mixed constants",E3b,Very uncertain,B169,,,"acetic acid, (dithiocarboxy)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2288,NCC(O)C(F)(F)F,"InChI=1S/C3H6F3NO/c4-3(5,6)2(8)1-7/h2,8H,1,7H2",pKa2,12.29,,,E3bg,Uncertain,R26,,,"2-Propanol, 1-amino-3,3,3-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2289,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa1,8.33,20,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,P33,,,"propanoic acid, 2-amino-3-mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Cysteine,serjeant,,A,, -serjeant2289,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa2,10.5,20,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,P33,,,"propanoic acid, 2-amino-3-mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Cysteine,serjeant,,A,, -serjeant2289,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKaH1,~2.00,20,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,P33,,,"propanoic acid, 2-amino-3-mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Cysteine,serjeant,,AH,20 (assumed), -serjeant2290,O=P(O)(O)CCCBr,"InChI=1S/C3H8BrO3P/c4-2-1-3-8(5,6)7/h1-3H2,(H2,5,6,7)",pKa1,2.25,not_stated,C=0.02,E3bg,Uncertain,C38,,,"propylphosphonic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2290,O=P(O)(O)CCCBr,"InChI=1S/C3H8BrO3P/c4-2-1-3-8(5,6)7/h1-3H2,(H2,5,6,7)",pKa2,7.3,not_stated,C=0.02,E3bg,Uncertain,C38,,,"propylphosphonic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2291,N[C@@H](COP(=O)(O)O)C(=O)O,"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",pKa2,5.8,20,I=0.1[(C3H7)4NI],E3bg,Uncertain,H31,,,"propanoic acid, 2-amino-3-phosphonooxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,O-Phosphonoserine,serjeant,,A,, -serjeant2291,N[C@@H](COP(=O)(O)O)C(=O)O,"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",pKa3,9.9,20,I=0.1[(C3H7)4NI],E3bg,Uncertain,H31,,,"propanoic acid, 2-amino-3-phosphonooxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,O-Phosphonoserine,serjeant,,A,, -serjeant2292,CCOP(C)(O)=S,"InChI=1S/C3H9O2PS/c1-3-5-6(2,4)7/h3H2,1-2H3,(H,4,7)",pKa1,1.82,20,"C=0.005 in 7% ethanol -81% thione tautomer",E3bg,Very uncertain,K6,,,O-Ethyl O-hydrogen methylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,,"7% ethanol -81%" -serjeant2293,CCSP(C)(=O)O,"InChI=1S/C3H9O2PS/c1-3-7-6(2,4)5/h3H2,1-2H3,(H,4,5)",pKa1,2.03,20,"C=0.005, mixed constant",E3bg,Uncertain,N28,,,S-Ethyl hydrogen methylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2294,CC(C)(N)P(=O)(O)O,"InChI=1S/C3H10NO3P/c1-3(2,4)8(5,6)7/h4H2,1-2H3,(H2,5,6,7)",pKaH1,1.65,25,"C=0.001, I=0.1(KCl), concentration constant",E3bg,Uncertain,D68,,,"ethylphosphonic acid, 1-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2294,CC(C)(N)P(=O)(O)O,"InChI=1S/C3H10NO3P/c1-3(2,4)8(5,6)7/h4H2,1-2H3,(H2,5,6,7)",pKa1,5.85,25,"C=0.001, I=0.1(KCl), concentration constant",E3bg,Approximate,D68,,,"ethylphosphonic acid, 1-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant2294,CC(C)(N)P(=O)(O)O,"InChI=1S/C3H10NO3P/c1-3(2,4)8(5,6)7/h4H2,1-2H3,(H2,5,6,7)",pKa2,10.31,25,"C=0.001, I=0.1(KCl), concentration constant",E3bg,Approximate,D68,,,"ethylphosphonic acid, 1-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant2295,CN(C)C(=N)NP(=O)(O)O,"InChI=1S/C3H10N3O3P/c1-6(2)3(4)5-10(7,8)9/h1-2H3,(H4,4,5,7,8,9)",pKaH1,-0.31,30.5,I=0.2(NaCl),KIN,Uncertain,A48,,,"1-Guanidinophosphonic acid, 3,3-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,AH,, -serjeant2295,CN(C)C(=N)NP(=O)(O)O,"InChI=1S/C3H10N3O3P/c1-6(2)3(4)5-10(7,8)9/h1-2H3,(H4,4,5,7,8,9)",pKa1,4.31,30.5,I=0.2(NaCl),E3bg,Approximate,A48,,,"1-Guanidinophosphonic acid, 3,3-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,30.5 (assumed), -serjeant2295,CN(C)C(=N)NP(=O)(O)O,"InChI=1S/C3H10N3O3P/c1-6(2)3(4)5-10(7,8)9/h1-2H3,(H4,4,5,7,8,9)",pKa2,11.3,30.5,I=0.2(NaCl),E3bg,Uncertain,A48,,,"1-Guanidinophosphonic acid, 3,3-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,30.5 (assumed), -serjeant2296,O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)",pKaH1,1.9,20,"I=0.1[(CH3)4NCl], concentration constants",E3bg,Uncertain,H30,,,"2-Azapropane-1,3-diphosphonic acid, 2-phosphomethyl-",['manual_inconsistent'],1,Nitrolotris(methylenephosphonic acid),serjeant,,AH,, -serjeant2296,O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)",pKa1,2,20,"I=0.1[(CH3)4NCl], concentration constants",E3bg,Uncertain,H30,,,"2-Azapropane-1,3-diphosphonic acid, 2-phosphomethyl-",['manual_inconsistent'],1,Nitrolotris(methylenephosphonic acid),serjeant,,A,, -serjeant2296,O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)",pKa2,4.6,20,"I=0.1[(CH3)4NCl], concentration constants",E3bg,Uncertain,H30,,,"2-Azapropane-1,3-diphosphonic acid, 2-phosphomethyl-",['manual_inconsistent'],1,Nitrolotris(methylenephosphonic acid),serjeant,,A,, -serjeant2296,O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)",pKa3,5.92,20,"I=0.1[(CH3)4NCl], concentration constants",E3bg,Uncertain,H30,,,"2-Azapropane-1,3-diphosphonic acid, 2-phosphomethyl-",['manual_inconsistent'],1,Nitrolotris(methylenephosphonic acid),serjeant,,A,, -serjeant2296,O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)",pKa4,7.35,20,"I=0.1[(CH3)4NCl], concentration constants",E3bg,Uncertain,H30,,,"2-Azapropane-1,3-diphosphonic acid, 2-phosphomethyl-",['manual_inconsistent'],1,Nitrolotris(methylenephosphonic acid),serjeant,,A,, -serjeant2296,O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)",pKa5,10.9,20,"I=0.1[(CH3)4NCl], concentration constants",E3bg,Uncertain,H30,,,"2-Azapropane-1,3-diphosphonic acid, 2-phosphomethyl-",['manual_inconsistent'],1,Nitrolotris(methylenephosphonic acid),serjeant,,A,, -serjeant2298,COP(=O)(NS(C)(=O)=O)OC,"InChI=1S/C3H10NO5PS/c1-8-10(5,9-2)4-11(3,6)7/h1-3H3,(H,4,5)",pKa1,2.2,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,G19,,,"O,O-Dimethylphosphoramidate, N-methylsulfonyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,7% ethanol -serjeant2300,O=C(O)C#CC(=O)O,"InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)",pKa1,1.04,18.8,C=0.01,E3bg,Approximate,B109,,,Butynedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2300,O=C(O)C#CC(=O)O,"InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)",pKa2,2.5,18.8,C=0.01,E3bg,Approximate,B109,,,Butynedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2300,O=C(O)C#CC(=O)O,"InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)",pKa1,1.23,28.2,C=0.01,E3bg,Approximate,B109,,,Butynedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2300,O=C(O)C#CC(=O)O,"InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)",pKa2,2.53,28.2,C=0.01,E3bg,Approximate,B109,,,Butynedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2300,O=C(O)C#CC(=O)O,"InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)",pKa1,1.3,36.6,C=0.01,E3bg,Approximate,B109,,,Butynedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2300,O=C(O)C#CC(=O)O,"InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)",pKa2,2.58,36.6,C=0.01,E3bg,Approximate,B109,,,Butynedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa1,0.55,25,C=0.12-0.17,E3bg,Very uncertain,S32,Thermodynamic quantities are derived from the results,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, -serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,3.48,25,C=0.12-0.17,E3bg,Approximate,S32,Thermodynamic quantities are derived from the results,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,25 (assumed), -serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa1,1.2,25,C=0.17,E3bg,Very uncertain,M13,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, -serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,3.48,25,C=0.17,E3bg,Approximate,M13,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,25 (assumed), -serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,2.89,25,"I=0.5(NaCl or NaClO4), mixed constant",E3bg,Approximate,T15,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, -serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,3.09,0,"C=0.02 I=0.1(KCl), mixed constant",E3bg,Approximate,I7,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, -serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,3.17,25,"C=0.02 I=0.1(KCl), mixed constant",E3bg,Approximate,I7,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, -serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,3.28,50,"C=0.02 I=0.1(KCl), mixed constant",E3bg,Approximate,I7,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, -serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa1,1.5,20,"C=0.02 I=0.1(KCl), mixed constant",E3bg,Uncertain,B126,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, -serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,2.93,20,"C=0.02 I=0.1(KCl), mixed constant",E3bg,Uncertain,B126,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, -serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,3.351,10,C=0.12-0.17,E3bg,Approximate,S32,Thermodynamic quantities are derived from the results,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, -serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,3.444,20,C=0.12-0.17,E3bg,Approximate,S32,Thermodynamic quantities are derived from the results,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, -serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,3.511,30,C=0.12-0.17,E3bg,Approximate,S32,Thermodynamic quantities are derived from the results,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, -serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,3.575,40,C=0.12-0.17,E3bg,Approximate,S32,Thermodynamic quantities are derived from the results,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, -serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,3.624,50,C=0.12-0.17,E3bg,Approximate,S32,Thermodynamic quantities are derived from the results,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, -serjeant2302,C=C=CC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h3H,1H2,(H,5,6)",pKa1,3.69,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2,3-Butadienoic acid",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2303,CC#CC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)",pKa1,2.59,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Tetrolic acid,serjeant,,A,, -serjeant2303,CC#CC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)",pKa1,2.616,25,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Tetrolic acid,serjeant,,A,, -serjeant2303,CC#CC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)",pKa1,2.618,10,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Tetrolic acid,serjeant,,A,, -serjeant2303,CC#CC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)",pKa1,2.616,15,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Tetrolic acid,serjeant,,A,, -serjeant2303,CC#CC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)",pKa1,2.611,20,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Tetrolic acid,serjeant,,A,, -serjeant2303,CC#CC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)",pKa1,2.618,30,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Tetrolic acid,serjeant,,A,, -serjeant2303,CC#CC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)",pKa1,2.621,35,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Tetrolic acid,serjeant,,A,, -serjeant2303,CC#CC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)",pKa1,2.631,40,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Tetrolic acid,serjeant,,A,, -serjeant2303,CC#CC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)",pKa1,2.647,45,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Tetrolic acid,serjeant,,A,, -serjeant2304,C#CCC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)",pKa1,3.32,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,3-Butynoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2305,O=C1COC(=O)C1,InChI=1S/C4H4O3/c5-3-1-4(6)7-2-3/h1-2H2,pKa1,3.6,,Conditions not stated,,Uncertain,C45,,,"furan-(5H)-one, 4-hydroxy-","['pubchem_nickname1', 'chemaxon_nickname1']",2,Tetronic acid,serjeant,,A,, -serjeant2306b,O=C(O)/C=C/C(=O)O,"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+",pKa1,3.095,25,"I=0.02-0.1, molality scale","E1a, R4",Reliable,D2,,,Butanedioic acid trans-Isomer,"['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Fumaric acid,serjeant,,A,, -serjeant2306b,O=C(O)/C=C/C(=O)O,"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+",pKa2,4.602,25,"I=0.02-0.1, molality scale","E1a, R4",Reliable,D2,,,Butanedioic acid trans-Isomer,"['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Fumaric acid,serjeant,,A,, -serjeant2306b,O=C(O)/C=C/C(=O)O,"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+",pKa1,3.557,25,"I=0.02-0.1, molality scale","E1a, R4",Reliable,D2,,,Butanedioic acid trans-Isomer,"['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Fumaric acid,serjeant,,A,25 (assumed),D2O -serjeant2306b,O=C(O)/C=C/C(=O)O,"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+",pKa2,5.025,25,"I=0.02-0.1, molality scale","E1a, R4",Reliable,D2,,,Butanedioic acid trans-Isomer,"['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Fumaric acid,serjeant,,A,25 (assumed),D2O -serjeant2307,O=C(O)CC(=O)C(=O)O,"InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)",pKa1,2.22,25,I=0.1(KCl),"E3bg, R3d",Approximate,T11,,,"butanedioic acid, oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Oxaloacetic acid,serjeant,,A,, -serjeant2307,O=C(O)CC(=O)C(=O)O,"InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)",pKa2,3.89,25,I=0.1(KCl),"E3bg, R3d",Approximate,T11,,,"butanedioic acid, oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Oxaloacetic acid,serjeant,,A,, -serjeant2307,O=C(O)CC(=O)C(=O)O,"InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)",pKa3,13,25,Microscopic and tautomeric constants are also given,O5,Uncertain,T11,,,"butanedioic acid, oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Oxaloacetic acid,serjeant,,A,25 (assumed), -serjeant2308b,O=C(O)C(O)=C(O)C(=O)O,"InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)",pKa1,1.57,25,,E3bg,Approximate,H24,,,"butenedioic acid, dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2308b,O=C(O)C(O)=C(O)C(=O)O,"InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)",pKa2,3.36,25,,E3bg,Approximate,H24,,,"butenedioic acid, dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2309,c1cc[nH]c1,InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H,pKa1,17.51,25,In aq. KOH H_ scale,O7,Uncertain,Y3,,,Pyrrole,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,KOH -serjeant2310a,C/C=C\C(=O)O,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-",pKa1,4.42,25,C=0.01,E3bg,Approximate,B112,,,cis-2-Butenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isocrotonic acid,serjeant,,A,, -serjeant2310a,C/C=C\C(=O)O,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-",pKa1,4.44,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,cis-2-Butenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isocrotonic acid,serjeant,,A,, -serjeant2310a,C/C=C\C(=O)O,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-",pKa1,4.7,25,C=0.01,E3bg,Approximate,M12,,,cis-2-Butenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isocrotonic acid,serjeant,,A,, -serjeant2310b,C/C=C/C(=O)O,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+",pKa1,4.7,25,C=0.01,E3bg,Approximate,B112,,,trans-2-Butenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Crotonic acid,serjeant,,A,, -serjeant2310b,C/C=C/C(=O)O,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+",pKa1,4.7,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,trans-2-Butenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Crotonic acid,serjeant,,A,, -serjeant2310b,C/C=C/C(=O)O,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+",pKa1,4.74,25,C=0.01,E3bg,Approximate,M12,,,trans-2-Butenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Crotonic acid,serjeant,,A,, -serjeant2311,C=CCC(=O)O,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)",pKa1,4.37,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,3-Butenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vinylacetic acid,serjeant,,A,, -serjeant2312,C=C(C)C(=O)O,"InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)",pKa1,4.65,,Conditions not stated,E3bg,Uncertain,A43,,,"propenoic acid, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Methacrylic acid,serjeant,,A,, -serjeant2313,CCC(=O)C(=O)O,"InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)",pKa1,2.5,25,,E3bg,Uncertain,O8,Thermodynamic data are also given,,"butanoic acid, 2-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2314,CC(=O)CC(=O)O,"InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)",pKa1,3.6,25,,E3bg,Uncertain,C57,,,"butanoic acid, 3-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetoacetic acid,serjeant,,A,, -serjeant2314,CC(=O)CC(=O)O,"InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)",pKa2,7.8,,,KIN,Uncertain,B47,,,"butanoic acid, 3-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetoacetic acid,serjeant,,A,, -serjeant2315b,CO/C=C/C(=O)O,"InChI=1S/C4H6O3/c1-7-3-2-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+",pKa1,4.85,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,4.22,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,, -serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,5.7,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,, -serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,4.206,25,"C=0.005, I=0.035",E3bg,Approximate,W29,, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,, -serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,5.639,25,"C=0.005, I=0.035",E3bg,Approximate,W29,, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,, -serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,4.21,25,C=0.0005-0.0007,"E3bg, R3d",Approximate,D41,, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,, -serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,5.72,25,C=0.0005-0.0007,"E3bg, R3d",Approximate,D41,, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,, -serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,4.14,20,C=0.005,"E3bg, R3a",Approximate,D43,Values in mixed solvents are also given, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,, -serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,5.67,20,C=0.005,"E3bg, R3a",Approximate,D43,Values in mixed solvents are also given, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,, -serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,3.98,25,"C=0.005, I=1.0(KNO3), concentration constants",E3bg,Approximate,R5,, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,, -serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,5.2,25,"C=0.005, I=1.0(KNO3), concentration constants",E3bg,Approximate,R5,, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,, -serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,4.753,25,"m=0.01 -Calculated from data given in C78","E1d, R4",Approximate,R36,, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,,D2O -serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,6.171,25,"m=0.01 -Calculated from data given in C78","E1d, R4",Approximate,R36,, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,,D2O -serjeant2317,CC(C(=O)O)C(=O)O,"InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)",pKa1,2.5,20,C=0.005,E3bg,Uncertain,D44,Values in mixed solvents are also given,,"propanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2317,CC(C(=O)O)C(=O)O,"InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)",pKa2,5.78,20,C=0.005,R3a,Approximate,D44,Values in mixed solvents are also given,,"propanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), -serjeant2317,CC(C(=O)O)C(=O)O,"InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)",pKa1,3.05,25,C=0.005,E3bg,Uncertain,W40,,,"propanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2317,CC(C(=O)O)C(=O)O,"InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)",pKa2,5.76,25,C=0.005,E3bg,Uncertain,W40,,,"propanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.459,25,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.097,25,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.22,30,"I=0.1 (KCl), mixed constants","E3bg, R3f",Approximate,C23,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,4.78,30,"I=0.1 (KCl), mixed constants","E3bg, R3f",Approximate,C23,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.28,20,I=0.1 (NaClO4,E3bg,Approximate,T41,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,4.72,20,I=0.1 (NaClO4,E3bg,Approximate,T41,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,2.77,25,"C=0.017, I=1.0(KNO3) -concentration constants",E3bg,Approximate,R3,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,4.44,25,"C=0.017, I=1.0(KNO3) -concentration constants",E3bg,Approximate,R3,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.23,25,"I=0.1(NaClO4), mixed constants",E3ag,Uncertain,R46,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,4.77,25,"I=0.1(NaClO4), mixed constants",E3ag,Uncertain,R46,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.45,25,"I=0.1(NaClO4), mixed constants",E3ag,Uncertain,R46,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,25 (assumed), -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.21,25,"I=0.1(NaClO4), mixed constants",E3ag,Uncertain,R46,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,25 (assumed), -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.538,0,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.52,5,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.494,10,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.482,15,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.473,20,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.452,30,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.447,35,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.444,40,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.446,45,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.445,50,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.119,0,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.109,5,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.099,10,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.096,15,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.096,20,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.099,30,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.105,35,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.118,40,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.133,45,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.149,50,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, -serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa1(meso),3.17,25,m=0.01,"E1ch, R3d",Reliable,P88,Thermodynamic quantities are also given, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, -serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa2(meso),4.91,25,m=0.01,"E1ch, R3d",Reliable,P88,Thermodynamic quantities are also given, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, -serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa1(D),3.03,25,C=0.001,"E3bg, R3d",Approximate,D41,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, -serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa2(D),4.46,25,C=0.001,"E3bg, R3d",Approximate,D41,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, -serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa1(D and DL),3.03,25,C=0.004-0.008,"C2, R1a",Approximate,D41,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, -serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa1(meso),3.29,25,C=0.001,"E3bg, R3d",Approximate,D41,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, -serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa2(meso),4.92,25,C=0.001,"E3bg, R3d",Approximate,D41,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, -serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa1(meso),3.22,25,C=0.0036-0.008,"C2, R1a",Approximate,D41,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, -serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa1,2.89,20,C=0.0036-0.008,E3bg,Approximate,F41,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, -serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa2,4.52,20,C=0.0036-0.008,E3bg,Approximate,F41,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, -serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa1,2.6,25,"C=0.004, I=1.0(KNO3), concentration constants",E3bg,Approximate,R3,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, -serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa2,3.77,25,"C=0.004, I=1.0(KNO3), concentration constants",E3bg,Approximate,R3,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, -serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa3,14.4,25,I=1 (KCl-NaOH),SOL,Uncertain,D14,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, -serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa3,14.3,25,I=3,SOL,Uncertain,D14,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,25 (assumed), -serjeant2321,O=C(O)C(O)(O)C(O)(O)C(=O)O,"InChI=1S/C4H6O8/c5-1(6)3(9,10)4(11,12)2(7)8/h9-12H,(H,5,6)(H,7,8)",pKa1,1.95,25,,E3bg,Approximate,P19,,,"butanedioic acid, tetrahydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2321,O=C(O)C(O)(O)C(O)(O)C(=O)O,"InChI=1S/C4H6O8/c5-1(6)3(9,10)4(11,12)2(7)8/h9-12H,(H,5,6)(H,7,8)",pKa2,4,25,,E3bg,Approximate,P19,,,"butanedioic acid, tetrahydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2322,CC(C)C=O,"InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3",pKa1,13.77,25,C=0.107 (pK of hydrate),O5,Uncertain,H41,,,"propanal, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2323,CCCC(=O)O,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,4.83,25,C=0.01,E3bg,Approximate,Y5,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Butyric acid,serjeant,,A,, -serjeant2323,CCCC(=O)O,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,4.82,25,"m=0.01, Equation given for temperature variation","C2, R1b",Approximate,E13,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Butyric acid,serjeant,,A,, -serjeant2323,CCCC(=O)O,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,4.91,50,"m=0.01, Equation given for temperature variation","C2, R1b",Approximate,E13,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Butyric acid,serjeant,,A,, -serjeant2323,CCCC(=O)O,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,5.09,100,"m=0.01, Equation given for temperature variation","C2, R1b",Uncertain,E13,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Butyric acid,serjeant,,A,, -serjeant2323,CCCC(=O)O,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,5.34,150,"m=0.01, Equation given for temperature variation","C2, R1b",Uncertain,E13,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Butyric acid,serjeant,,A,, -serjeant2323,CCCC(=O)O,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,5.7,200,"m=0.01, Equation given for temperature variation","C2, R1b",Uncertain,E13,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Butyric acid,serjeant,,A,, -serjeant2323,CCCC(=O)O,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,6,225,"m=0.01, Equation given for temperature variation","C2, R1b",Uncertain,E13,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Butyric acid,serjeant,,A,, -serjeant2323,CCCC(=O)O,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,4.8,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Butyric acid,serjeant,,A,, -serjeant2323,CCCC(=O)O,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,4.82,25,C=0.01,,,S88,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Butyric acid,serjeant,,A,, -serjeant2323,CCCC(=O)O,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,4.8,25,C=0.01,E3bg,Uncertain,C57,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Butyric acid,serjeant,,A,, -serjeant2324,CC(C)C(=O)O,"InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)",pKa1,4.64,25,"I=0.5(NaClO4), concentration constant",E3bg,Approximate,S105,,,"propanoic acid, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isobutyric acid,serjeant,,A,, -serjeant2324,CC(C)C(=O)O,"InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)",pKa1,4.598,25,"I=0.1, concentration constant",E3bg,Approximate,C60,Values in mixed solvents are also given,,"propanoic acid, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isobutyric acid,serjeant,,A,, -serjeant2325,CCOCC(=O)O,"InChI=1S/C4H8O3/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,3.46,20,"I=1.0(NaClO4), concentration constant",E3bg,Approximate,S8,,,"acetic acid, ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2325,CCOCC(=O)O,"InChI=1S/C4H8O3/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,3.84,25,"C=0.01, mixed constant",E3bg,Approximate,M82,,,"acetic acid, ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2326,CCC(O)C(=O)O,"InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)",pKa1,3.81,31,,E3bg,Approximate,C83,,,"butanoic acid, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2327,CC(O)CC(=O)O,"InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)",pKa1,4.4,31,,E3bg,Approximate,C83,,,"butanoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2328,CCCC(=O)OO,"InChI=1S/C4H8O3/c1-2-3-4(5)7-6/h6H,2-3H2,1H3",pKa1,8.2,21.5,C=0.1,E3bg,Uncertain,E27,,,Peroxybutanoic acid,"['OPSIN_name1', 'pubchem_name1']",2,,serjeant,,A,, -serjeant2329,CC(C)(O)C(=O)O,"InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)",pKa1,3.776,25,"I=0.1, concentration constant",E3bg,Approximate,C60,Values in mixed solvents are also given,,"propanoic acid, 2-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2329,CC(C)(O)C(=O)O,"InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)",pKa1,4,25,I=0.05-2.0,"E3bg, R4",Approximate,D22,,,"propanoic acid, 2-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2329,CC(C)(O)C(=O)O,"InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)",pKa1,3.75,25,"I=0.5(NaClO4), concentration constant",E3bg,Approximate,S105,,,"propanoic acid, 2-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2329,CC(C)(O)C(=O)O,"InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)",pKa1,3.61,25,"I=0.5, mixed constant",E3bg,Uncertain,L77,,,"propanoic acid, 2-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2330,O=C(O)C(O)(CO)CO,"InChI=1S/C4H8O5/c5-1-4(9,2-6)3(7)8/h5-6,9H,1-2H2,(H,7,8)",pKa1,3.29,25,"I=0.5(NaClO4), concentration constant",E3bg,Approximate,S105,,,"2,3-dihydroxy-2-hydroxymethyl- Propanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2331,CCCCO,"InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",pKa1,16.1,25,,KIN,Uncertain,M126,,,1-Butanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2332,CCC(C)O,"InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3",pKa1,17.6,25,,KIN,Uncertain,M126,,,2-Butanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2333,CC(C)(C)O,"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3",pKa1,19.2,25,,KIN,Uncertain,M126,,,"2-Propanol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2334,OCCCCO,"InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2",pKa1,15.1,25,,KIN,Uncertain,M126,,,"1,4-Butanediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2335,CC(C)(C)OO,"InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3",pKa1,12.8,20,,O5,Uncertain,E27,,,tert-Butyl hydroperoxide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2336,CC(C)COO,"InChI=1S/C4H10O2/c1-4(2)3-6-5/h4-5H,3H2,1-2H3",pKa1,12.8,20,,O5,Uncertain,E27,,,Isobutyl hydroperoxide,"['OPSIN_name1', 'pubchem_name1']",2,,serjeant,,A,, -serjeant2337,CC(C)(C)S,"InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3",pKa1,11.22,25,C=0.0001 heat of ionization=5.30 kcal/mole,O5,Approximate,I20,,,"2-Propanethiol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2337,CC(C)(C)S,"InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3",pKa1,11,25,1% ethanol,O5,Uncertain,K57,,,"2-Propanethiol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant2338,OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F,"InChI=1S/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H",pKa1,5.2,,Conditions not stated,,Uncertain,F14,,,"2-propanol, 1,1,1,3,3,3-hexafluoro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2338,OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F,"InChI=1S/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H",pKa1,5.4,25,Conditions not stated,E3bg,Uncertain,D65,,,"2-propanol, 1,1,1,3,3,3-hexafluoro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2338,OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F,"InChI=1S/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H",pKa1,5.4,25,Mixed constant,E3bg,Uncertain,K37,,,"2-propanol, 1,1,1,3,3,3-hexafluoro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2339,O=C/C(Cl)=C(/Cl)C(=O)O,"InChI=1S/C4H2Cl2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)/b3-2-",pKa1,4.2,25,,E,,V11,,,"2-Butenoic acid, 2,3-dichloro-4-oxo-",['manual_inconsistent'],1,Mucochloric acid,serjeant,,A,, -serjeant2340,O=C(O)c1nnc(C(=O)O)nn1,"InChI=1S/C4H2N4O4/c9-3(10)1-5-7-2(4(11)12)8-6-1/h(H,9,10)(H,11,12)",pKa1,2.8,not_stated,,E3bg,Uncertain,M56,,,"1,2,4,5-Tetrazine-3,6-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2342,O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1,"InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)",pKa1,5.55,20,C=0.001,E3bg,Approximate,B129,,,"pyrimidine-2,4(14,3H)-dione, 5-nitro-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,5-Nitrouracil,serjeant,,A,, -serjeant2342,O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1,"InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)",pKa2,11.3,20,C=0.001,E3bg,Uncertain,B129,,,"pyrimidine-2,4(14,3H)-dione, 5-nitro-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,5-Nitrouracil,serjeant,,A,20 (assumed), -serjeant2342,O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1,"InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)",pKa1,5.56,25,titrant (CH3)4NOH,E3bg,Approximate,J16,,,"pyrimidine-2,4(14,3H)-dione, 5-nitro-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,5-Nitrouracil,serjeant,,A,, -serjeant2343,CC(O)(C(F)(F)F)C(F)(F)F,"InChI=1S/C4H4F6O/c1-2(11,3(5,6)7)4(8,9)10/h11H,1H3",pKa1,9.6,,Conditions not stated,,Uncertain,F14,,,"2-Propanol, 1,1,1,3,3,3-hexafluoro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2344,O=C(O)c1c[nH]cn1,"InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)",pKaH1,2.01,20,"C=0.01, I=0.10(NaCl)",E3bg,Uncertain,L58,,,4-Imidazolecarboxylic-acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, -serjeant2344,O=C(O)c1c[nH]cn1,"InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)",pKa1,6.26,20,"C=0.01, I=0.10(NaCl)",E3bg,Uncertain,L58,,,4-Imidazolecarboxylic-acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2344,O=C(O)c1c[nH]cn1,"InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)",pKa1,6.02,25,"C=0.0001, I=0.10(NaCl), mixed constant",O5,Approximate,L58,,,4-Imidazolecarboxylic-acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2345,O=C(O)c1cc[nH]n1,"InChI=1S/C4H4N2O2/c7-4(8)3-1-2-5-6-3/h1-2H,(H,5,6)(H,7,8)",pKa1,3.74,25,C=0.01,E3bg,Uncertain,H1,,,3-Pyrazolecarboxylic acid,['manual_inconsistent'],1,,serjeant,,A,Room temp, -serjeant2346,O=c1ccc(=O)[nH][nH]1,"InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKa1,5.67,25,C=0.0002,E3bg,Approximate,M32,,,"Pyridazine-3,6(1H,2H)-dione",['manual_inconsistent'],1,Maleic hydrazide,serjeant,,A,, -serjeant2346,O=c1ccc(=O)[nH][nH]1,"InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKa2,13.3,25,C=0.0002,O,Uncertain,M32,,,"Pyridazine-3,6(1H,2H)-dione",['manual_inconsistent'],1,Maleic hydrazide,serjeant,,A,, -serjeant2347,O=c1cc[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,9.38,20,C=0.01,E3bg,Uncertain,A36,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Uracil,serjeant,,A,, -serjeant2347,O=c1cc[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa2,12,20,C=0.01,E3bg,Uncertain,A36,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Uracil,serjeant,,A,, -serjeant2347,O=c1cc[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,9.45,,Conditions not stated,O5,Uncertain,G33,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Uracil,serjeant,,A,, -serjeant2347,O=c1cc[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,9.43,25,C=0.001,E3bg,Approximate,G62,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Uracil,serjeant,,A,, -serjeant2347,O=c1cc[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa2,13.3-14.2,25,C=0.001,E3bg,Approximate,G62,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Uracil,serjeant,,A,25 (assumed), -serjeant2347,O=c1cc[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,9.43,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Uracil,serjeant,,A,, -serjeant2347,O=c1cc[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa2,>13.2,25,Titrant (CH3)4NOH,O5,Approximate,J16,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Uracil,serjeant,,A,25 (assumed), -serjeant2347,O=c1cc[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,9.51,25,Titrant (CH3)4NOH,O5,Approximate,N8,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Uracil,serjeant,,A,, -serjeant2348,O=c1cc(O)[nH]cn1,"InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKa1,5.4,20,C=0.02 (Unstable to alkali),E3bg,Uncertain,A36,,,"pyrimidin-4(1H)-one, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2349,O=c1[nH]cc(O)c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)",pKa1,8.11,20,C=0.01,E3bg,Approximate,A36,,,"pyrimidine-2,4(1H,3H)-dione, 5-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Isobarbituric acid,serjeant,,A,, -serjeant2349,O=c1[nH]cc(O)c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)",pKa2,11.48,20,C=0.01,E3bg,Approximate,A36,,,"pyrimidine-2,4(1H,3H)-dione, 5-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Isobarbituric acid,serjeant,,A,, -serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,3.99,25,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,4.02,25,"C=0.000009, I=0.003-0.03",O3,Approximate,A67,,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,4.12,,Conditions not stated,E3bg,Uncertain,M68,,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,3.9,25,Conditions not stated,O5,Uncertain,F32,,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa2,12.5,25,Conditions not stated,O5,Uncertain,F32,,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,3.969,15,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,3.98,20,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,3.999,30,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,4.008,35,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,4.017,40,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,4.025,45,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,4.032,50,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2351,Nc1nc(=O)[nH]cc1[N+](=O)[O-],"InChI=1S/C4H4N4O3/c5-3-2(8(10)11)1-6-4(9)7-3/h1H,(H3,5,6,7,9)",pKa1,7.43,20,C=0.001,E3bg,Approximate,B129,,,"pyrimidin-2(1H)-one, 4-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2352,Nc1nc(=O)c([N+](=O)[O-])c[nH]1,"InChI=1S/C4H4N4O3/c5-4-6-1-2(8(10)11)3(9)7-4/h1H,(H3,5,6,7,9)",pKa1,6.7,20,C=0.001,E3bg,Approximate,B129,,,"pyrimidin-4(1H)-one, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2353,COC(=O)C(C#N)[N+](=O)[O-],"InChI=1S/C4H4N2O4/c1-10-4(7)3(2-5)6(8)9/h3H,1H3",pKa1,-5.2,20,"In aq. H2SO4, H_ scale",O6,Uncertain,I24,,,Methyl 2-cyano-2-nitroacetate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,H2SO4 -serjeant2354,O=C(O)C(Cl)C(Cl)C(=O)O,"InChI=1S/C4H4Cl2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1(DL),1.68,25,C=0.005,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2354,O=C(O)C(Cl)C(Cl)C(=O)O,"InChI=1S/C4H4Cl2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)",pKa2(DL),3.18,25,C=0.005,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2354,O=C(O)C(Cl)C(Cl)C(=O)O,"InChI=1S/C4H4Cl2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1(DL),1.6,25,C=0.06-0.11,"C2, R1a",Approximate,D41,,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2354,O=C(O)C(Cl)C(Cl)C(=O)O,"InChI=1S/C4H4Cl2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1(meso),1.74,25,C=0.005,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2354,O=C(O)C(Cl)C(Cl)C(=O)O,"InChI=1S/C4H4Cl2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)",pKa2(meso),3.24,25,C=0.005,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2354,O=C(O)C(Cl)C(Cl)C(=O)O,"InChI=1S/C4H4Cl2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1(meso),1.65,25,C=0.07-0.12,"C2, R1a",Approximate,D41,,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2355,O=C(O)C(Br)C(Br)C(=O)O,"InChI=1S/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1(DL*),1.48,25,C=0.078-0.102. *DL-isomer - reacts with water. Rate increases as pH is increased,"C2, R1a",Approximate,D41,,,"butanedioic acid, 2,3-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2355,O=C(O)C(Br)C(Br)C(=O)O,"InChI=1S/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1(meso),1.42,25,C=0.005,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2355,O=C(O)C(Br)C(Br)C(=O)O,"InChI=1S/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)",pKa2(meso),2.97,25,C=0.005,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2355,O=C(O)C(Br)C(Br)C(=O)O,"InChI=1S/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1(meso),1.42,25,C=0.005,"C2, R1a",Approximate,D41,,,"butanedioic acid, 2,3-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant2356,[Se]=c1cc[nH]c(=[Se])[nH]1,"InChI=1S/C4H4N2Se2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,5.5,,C=0.005,E3bg,Uncertain,M67,,,"Pyrimidine-2,4(1H,3H)-diselone","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2357,O=C1NCc2[nH]nnc2N1,"InChI=1S/C4H5N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h1H2,(H3,5,6,7,8,9,10)",pKaH1,-1.36,20,C=0.00002,O5,Uncertain,A33,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2357,O=C1NCc2[nH]nnc2N1,"InChI=1S/C4H5N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h1H2,(H3,5,6,7,8,9,10)",pKa1,8.03,20,C=0.00002,O5,Uncertain,A33,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2357,O=C1NCc2[nH]nnc2N1,"InChI=1S/C4H5N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h1H2,(H3,5,6,7,8,9,10)",pKa2,14.48,20,C=0.00002,O5,Uncertain,A33,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2358,NCC#CC(=O)O,"InChI=1S/C4H5NO2/c5-3-1-2-4(6)7/h3,5H2,(H,6,7)",pKaH1,1.8,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2358,NCC#CC(=O)O,"InChI=1S/C4H5NO2/c5-3-1-2-4(6)7/h3,5H2,(H,6,7)",pKa1,8.34,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2359,O=C1CNC(=O)C1,"InChI=1S/C4H5NO2/c6-3-1-4(7)5-2-3/h1-2H2,(H,5,7)",pKa1,6.4,,Conditions not stated,O5,Uncertain,M109,,,"2,4-Pyrrolidinedione",['manual_inconsistent'],1,Tetramic acid,serjeant,,A,, -serjeant2360,O=C1CCC(=O)N1,"InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)",pKa1,9.7,,I=0.1(KNO3),E3bg,Uncertain,C62,,,"2,5-Pyrrolidinedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinimide,serjeant,,A,, -serjeant2360,O=C1CCC(=O)N1,"InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)",pKa1,9.62,25,I=0.1(KNO3),E1cg,Approximate,W6,Thermodynamic quantities are also given,,"2,5-Pyrrolidinedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinimide,serjeant,,A,, -serjeant2360,O=C1CCC(=O)N1,"InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)",pKa1,9.38,25,I=0.1(KNO3),E3bg,Approximate,C10,,,"2,5-Pyrrolidinedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinimide,serjeant,,A,, -serjeant2361,O=c1nc(NO)cc[nH]1,"InChI=1S/C4H5N3O2/c8-4-5-2-1-3(6-4)7-9/h1-2,9H,(H2,5,6,7,8)",pKa1,2.8,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1-H)-one, 4-hydroxyamino-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2362,Cn1ncc(=O)[nH]c1=O,"InChI=1S/C4H5N3O2/c1-7-4(9)6-3(8)2-5-7/h2H,1H3,(H,6,8,9)",pKa1,6.99,25,C=0.001,E3bg,Approximate,G62,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,6-Azauracil 1-methyl,serjeant,,A,, -serjeant2362,Cn1ncc(=O)[nH]c1=O,"InChI=1S/C4H5N3O2/c1-7-4(9)6-3(8)2-5-7/h2H,1H3,(H,6,8,9)",pKa1,6.99,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,6-Azauracil 1-methyl,serjeant,,A,, -serjeant2363,Cn1c(=O)cn[nH]c1=O,"InChI=1S/C4H5N3O2/c1-7-3(8)2-5-6-4(7)9/h2H,1H3,(H,6,9)",pKa1,9.52,25,C=0.001,E3bg,Approximate,G62,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,6-Azauracil 3-methyl,serjeant,,A,, -serjeant2363,Cn1c(=O)cn[nH]c1=O,"InChI=1S/C4H5N3O2/c1-7-3(8)2-5-6-4(7)9/h2H,1H3,(H,6,9)",pKa1,9.25,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,6-Azauracil 3-methyl,serjeant,,A,, -serjeant2364,Cc1n[nH]c(=O)[nH]c1=O,"InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)",pKa1,7.42,25,C=0.01,E3bg,Approximate,K9,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"6-Azauracil, 5-methyl",serjeant,,A,, -serjeant2364,Cc1n[nH]c(=O)[nH]c1=O,"InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)",pKa1,7.48,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"6-Azauracil, 5-methyl",serjeant,,A,, -serjeant2364,Cc1n[nH]c(=O)[nH]c1=O,"InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)",pKa2,13.4,25,Titrant (CH3)4NOH,O5,Uncertain,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"6-Azauracil, 5-methyl",serjeant,,A,25 (assumed), -serjeant2364,Cc1n[nH]c(=O)[nH]c1=O,"InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)",pKa1,7.6,not_stated,C=0.005,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"6-Azauracil, 5-methyl",serjeant,,A,, -serjeant2365,Cn1cnc(=O)[nH]c1=O,"InChI=1S/C4H5N3O2/c1-7-2-5-3(8)6-4(7)9/h2H,1H3,(H,6,8,9)",pKa1,8.15,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"5-Azauracil, 1-methyl",serjeant,,A,, -serjeant2366,Cn1c(=O)nc[nH]c1=O,"InChI=1S/C4H5N3O2/c1-7-3(8)5-2-6-4(7)9/h2H,1H3,(H,5,6,8,9)",pKa1,6.58,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"5-Azauracil, 3-methyl",serjeant,,A,, -serjeant2367,Cc1nc(=O)[nH]c(=O)[nH]1,"InChI=1S/C4H5N3O2/c1-2-5-3(8)7-4(9)6-2/h1H3,(H2,5,6,7,8,9)",pKa1,7.23,25,Titrant (CH3)4NOH,E3bg,Approximate,P69,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"5-Azauracil, 6-methyl",serjeant,,A,, -serjeant2367,Cc1nc(=O)[nH]c(=O)[nH]1,"InChI=1S/C4H5N3O2/c1-2-5-3(8)7-4(9)6-2/h1H3,(H2,5,6,7,8,9)",pKa1,7.21,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"5-Azauracil, 6-methyl",serjeant,,A,, -serjeant2368,COc1nc[nH]c(=O)n1,"InChI=1S/C4H5N3O2/c1-9-4-6-2-5-3(8)7-4/h2H,1H3,(H,5,6,7,8)",pKa1,6.92,25,,E3bg,Approximate,P69,,,"1,3,5-Triazin-2(1H)-one, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2369a,CC=C(Cl)C(=O)O,"InChI=1S/C4H5ClO2/c1-2-3(5)4(6)7/h2H,1H3,(H,6,7)",pKa1,2.8,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,"2-Butenoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2369b,CC=C(Cl)C(=O)O,"InChI=1S/C4H5ClO2/c1-2-3(5)4(6)7/h2H,1H3,(H,6,7)",pKa1,3.22,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,"2-Butenoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2370b,C/C(Cl)=C/C(=O)O,"InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-",pKa1,3.91,25,C=0.01,E3bg,Approximate,L17,,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2370a,C/C(Cl)=C/C(=O)O,"InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-",pKa1,4.07,25,C=0.01,E3bg,Approximate,L17,,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2370b,C/C(Cl)=C/C(=O)O,"InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-",pKa1,3.95,25,C=0.01,E3bg,Approximate,B112,,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2370a,C/C(Cl)=C/C(=O)O,"InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-",pKa1,4.1,25,C=0.01,E3bg,Approximate,B112,,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2370b,C/C(Cl)=C/C(=O)O,"InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-",pKa1,3.93,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2370a,C/C(Cl)=C/C(=O)O,"InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-",pKa1,4.09,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2371b,ClC/C=C/C(=O)O,"InChI=1S/C4H5ClO2/c5-3-1-2-4(6)7/h1-2H,3H2,(H,6,7)/b2-1+",pKa1,4.15,23,C=0.01,E3bg,Approximate,D45,,,"2-Butenoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2372,C=CC(Cl)C(=O)O,"InChI=1S/C4H5ClO2/c1-2-3(5)4(6)7/h2-3H,1H2,(H,6,7)",pKa1,2.55,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,"3-Butenoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2373a,Cl\C=C/CC(=O)O,"InChI=1S/C4H5ClO2/c5-3-1-2-4(6)7/h1,3H,2H2,(H,6,7)/b3-1-",pKa1,4.07,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,"3-Butenoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2373b,Cl/C=C/CC(=O)O,"InChI=1S/C4H5ClO2/c5-3-1-2-4(6)7/h1,3H,2H2,(H,6,7)/b3-1+",pKa1,4.12,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,"3-Butenoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2374b,CC(=CCl)C(=O)O,"InChI=1S/C4H5ClO2/c1-3(2-5)4(6)7/h2H,1H3,(H,6,7)",pKa1,4.04,not_stated,,E3bg,Uncertain,F11,,,"propenoic acid, 3-chloro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2374a,CC(=CCl)C(=O)O,"InChI=1S/C4H5ClO2/c1-3(2-5)4(6)7/h2H,1H3,(H,6,7)",pKa1,3.04,not_stated,,E3bg,Uncertain,F11,,,"propenoic acid, 3-chloro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2375b,CC(Br)=CC(=O)O,"InChI=1S/C4H5BrO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)",pKa1,3.74,25,C=0.01,E3bg,Approximate,L17,,,"2-Butenoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2375a,CC(Br)=CC(=O)O,"InChI=1S/C4H5BrO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)",pKa1,3.98,25,C=0.01,E3bg,Approximate,L17,,,"2-Butenoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2376b,CC(I)=CC(=O)O,"InChI=1S/C4H5IO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)",pKa1,3.77,25,C=0.01,E3bg,Approximate,L17,,,"2-Butenoic acid, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2376a,CC(I)=CC(=O)O,"InChI=1S/C4H5IO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)",pKa1,3.9,25,C=0.01,E3bg,Approximate,L17,,,"2-Butenoic acid, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2377,O=C1CCC(=O)N1O,"InChI=1S/C4H5NO3/c6-3-1-2-4(7)5(3)8/h8H,1-2H2",pKa1,6,2,Conditions not stated,E3bg,Uncertain,A50,,,"2,5-Pyrrolidinedione, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Succinimide, N-hydroxy",serjeant,,A,, -serjeant2378,O=c1[nH]c(C=NO)nc(=NO)[nH]1,"InChI=1S/C4H5N5O3/c10-4-7-2(1-5-11)6-3(8-4)9-12/h1,11-12H,(H2,6,7,8,9,10)",pKa1,1.66,25,I=0.3(NaClO4),O5,Uncertain,C2,,,"1,3,5-Triazine-2-carbaldehyde oxime, 3,4,5,6-tetrahydro-6-hydroxyimino-4-oxo-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2378,O=c1[nH]c(C=NO)nc(=NO)[nH]1,"InChI=1S/C4H5N5O3/c10-4-7-2(1-5-11)6-3(8-4)9-12/h1,11-12H,(H2,6,7,8,9,10)",pKa2,9.15,25,I=0.3(NaClO4),O5,Approximate,C2,,,"1,3,5-Triazine-2-carbaldehyde oxime, 3,4,5,6-tetrahydro-6-hydroxyimino-4-oxo-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), -serjeant2379,N#CCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H5N3O4/c5-3-1-2-4(6(8)9)7(10)11/h4H,1-2H2",pKa1,3.45,25,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,S77,,,"butanenitrile, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2379,N#CCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H5N3O4/c5-3-1-2-4(6(8)9)7(10)11/h4H,1-2H2",pKa1,2.5,20,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,T58a,,,"butanenitrile, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2380,O=C(O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H5N3O8/c8-3(9)1-2-4(5(10)11,6(12)13)7(14)15/h1-2H2,(H,8,9)",pKa1,3.64,25,C=0.01,E3bg,Uncertain,F5,,,"4,4,4-trinitro- Butanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2381,O=C(O)C(O)CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H5N3O9/c8-2(3(9)10)1-4(5(11)12,6(13)14)7(15)16/h2,8H,1H2,(H,9,10)",pKa1,3.05,25,C=0.01,E3bg,Approximate,F5,,,"2-hydroxy-4,4,4-trinitro- Butanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2382,Cn1ncc(=S)[nH]c1=S,"InChI=1S/C4H5N3S2/c1-7-4(9)6-3(8)2-5-7/h2H,1H3,(H,6,8,9)",pKa1,5.76,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazine-3,5(2H,4H)-dithione, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2383,Cn1c(=S)cn[nH]c1=S,"InChI=1S/C4H5N3S2/c1-7-3(8)2-5-6-4(7)9/h2H,1H3,(H,6,9)",pKa1,7.37,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazine-3,5(2H,4H)-dithione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2384,Cc1n[nH]c(=S)[nH]c1=S,"InChI=1S/C4H5N3S2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)",pKa1,6.1,25,C=0.001,E3bg,Approximate,J17,,,"1,2,4-Triazine-3,5(2H,4H)-dithione, 6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2385,Cc1n[nH]c(N)nc1=O,"InChI=1S/C4H6N4O/c1-2-3(9)6-4(5)8-7-2/h1H3,(H3,5,6,8,9)",pKa1,2.19,25,,O5,Approximate,P70,,,"1,2,4-Triazin-5(2H)-one, 3-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2386,Cn1c(N)nncc1=O,"InChI=1S/C4H6N4O/c1-8-3(9)2-6-7-4(8)5/h2H,1H3,(H2,5,7)",pKa1,3.95,25,,O5,Approximate,P70,,,"1,2,4-Triazin-5(4H)-one, 3-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2387,C=CCOC(=S)S,"InChI=1S/C4H6OS2/c1-2-3-5-4(6)7/h2H,1,3H2,(H,6,7)",pKa1,1.52,not_stated,,O5,Uncertain,Z2,,,"methanedithioic acid, allyloxy-",['manual_inconsistent'],1,Xanthic acid allyl,serjeant,,A,, -serjeant2388,CC1(CC(=O)O)N=N1,"InChI=1S/C4H6N2O2/c1-4(5-6-4)2-3(7)8/h2H2,1H3,(H,7,8)",pKa1,3.9,25,,E3bg,Uncertain,C57,,,"3H-Diazurin-3-ylacetic acid, 3-methyl-",['manual_no_smiles'],1,"Butanoic acid, 3,3-(NN')azo",serjeant,,A,, -serjeant2389,CN1CC(=O)NC1=O,"InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)",pKa1,9.09,25,I=0.1(KNO3),E3bg,Approximate,C10,,,"imidazolidine-2,4-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Hydantoin, 1-methyl",serjeant,,A,, -serjeant2389,CN1CC(=O)NC1=O,"InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)",pKa1,9.2,25,C=0.001,E3bg,Approximate,G62,,,"imidazolidine-2,4-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Hydantoin, 1-methyl",serjeant,,A,, -serjeant2390,CN1C(=O)CNC1=O,"InChI=1S/C4H6N2O2/c1-6-3(7)2-5-4(6)8/h2H2,1H3,(H,5,8)",pKa1,>11,25,C=0.001,E3bg,,G62,,,"imidazolidine-2,4-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Hydantoin, 3-methyl",serjeant,,A,, -serjeant2391,CC1NC(=O)NC1=O,"InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)",pKa1,9.07,25,I=0.1(KNO3),E3bg,Approximate,C10,,,"imidazolidine-2,4-dione, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Hydantoin, 5-methyl",serjeant,,A,, -serjeant2392,N#CCC(N)C(=O)O,"InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)",pKaH1,1.7,20,C=0.05,E3bg,Uncertain,R21,,,"propanoic acid, 2-amino-3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2392,N#CCC(N)C(=O)O,"InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)",pKa1,7.4,20,C=0.05,E3bg,Uncertain,R21,,,"propanoic acid, 2-amino-3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2394,O=C1CCNC(=O)N1,"InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)",pKa1,11.74,,,O,,P83,,,"Pyrimidine-2,4(1H,3H)-dione,5,6-dihydro-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"5,6-Dihydrouracil",serjeant,,A,, -serjeant2395,O=C1Nc2nn[nH]c2C(NO)N1,"InChI=1S/C4H6N6O2/c11-4-5-2-1(7-10-8-2)3(6-4)9-12/h3,9,12H,(H3,5,6,7,8,10,11)",pKaH1,-1.43,20,,O6,Uncertain,A35,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-7-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2395,O=C1Nc2nn[nH]c2C(NO)N1,"InChI=1S/C4H6N6O2/c11-4-5-2-1(7-10-8-2)3(6-4)9-12/h3,9,12H,(H3,5,6,7,8,10,11)",pKa1,6.45,20,,O5,Approximate,A35,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-7-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant2396,OCC(F)(F)C(F)(F)CO,"InChI=1S/C4H6F4O2/c5-3(6,1-9)4(7,8)2-10/h9-10H,1-2H2",pKa1,12.1,25,,E3bg,Very uncertain,M4,,,"1,4-Butanediol, 2,2,3,3-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2396,OCC(F)(F)C(F)(F)CO,"InChI=1S/C4H6F4O2/c5-3(6,1-9)4(7,8)2-10/h9-10H,1-2H2",pKa2,13.7,25,,E3bg,Very uncertain,M4,,,"1,4-Butanediol, 2,2,3,3-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2397,CC(=S)SCC(=O)O,"InChI=1S/C4H6O2S2/c1-3(7)8-2-4(5)6/h2H2,1H3,(H,5,6)",pKa1,2.9,25,"I=0.1(NaClO4), concentration constant",E3bg,Uncertain,J9,,,"3-Thiapentanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2397,CC(=S)SCC(=O)O,"InChI=1S/C4H6O2S2/c1-3(7)8-2-4(5)6/h2H2,1H3,(H,5,6)",pKa1,2.99,25,"I=0.1(NaClO4), concentration constant",O2,Uncertain,J9,,,"3-Thiapentanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant2398,CC(=O)SCC(=O)O,"InChI=1S/C4H6O3S/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)",pKa1,3.23,25,"I=0.1(NaClO4), concentration constant",O2,Approximate,J9,,,"3-Thiapentanoic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2399,C=CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N2O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2",pKa1,5.15,5,,O5,Uncertain,S81,,,"1-Butene, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2399,C=CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N2O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2",pKa1,4.99,20,,O5,Uncertain,S81,,,"1-Butene, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2399,C=CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N2O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2",pKa1,4.83,40,,O5,Uncertain,S81,,,"1-Butene, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2399,C=CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N2O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2",pKa1,4.69,60,,O5,Uncertain,S81,,,"1-Butene, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2399,C=CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N2O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2",pKa1,4.92,20,,O5,Approximate,T58a,,,"1-Butene, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2400,O=C(O)CC(S)C(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)",pKa1,3.15,30,"I=0.1 (KCl), mixed constants","E3bg, R3f",Approximate,C23,, Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiomalic acid,serjeant,,A,, -serjeant2400,O=C(O)CC(S)C(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)",pKa2,4.68,30,"I=0.1 (KCl), mixed constants","E3bg, R3f",Approximate,C23,, Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiomalic acid,serjeant,,A,, -serjeant2400,O=C(O)CC(S)C(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)",pKa1,3.165,25,"C=0.01, mixed constants",E3bg,Approximate,P73,, Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiomalic acid,serjeant,,A,, -serjeant2400,O=C(O)CC(S)C(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)",pKa2,4.67,25,"C=0.01, mixed constants",E3bg,Approximate,P73,, Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiomalic acid,serjeant,,A,, -serjeant2400,O=C(O)CC(S)C(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)",pKa3,10.502,25,"C=0.01, mixed constants",E3bg,Approximate,P73,, Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiomalic acid,serjeant,,A,, -serjeant2400,O=C(O)CC(S)C(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)",pKa1,2.53,25,"I=1.0(KNO3), concentration constants",E3bg,Approximate,L18,, Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiomalic acid,serjeant,,A,25 (assumed), -serjeant2400,O=C(O)CC(S)C(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)",pKa2,4.44,25,"I=1.0(KNO3), concentration constants",E3bg,Approximate,L18,, Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiomalic acid,serjeant,,A,25 (assumed), -serjeant2400,O=C(O)CC(S)C(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)",pKa3,9.73,25,"I=1.0(KNO3), concentration constants",E3bg,Approximate,L18,, Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiomalic acid,serjeant,,A,25 (assumed), -serjeant2401,O=C(O)CSCC(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,3.15,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S134,, Other values in C8 and S92,3-Thiapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thiodiacetic acid,serjeant,,A,, -serjeant2401,O=C(O)CSCC(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,4.13,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S134,, Other values in C8 and S92,3-Thiapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thiodiacetic acid,serjeant,,A,, -serjeant2401,O=C(O)CSCC(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,3.24,25,C<0.001,E3bg,Approximate,S93,, Other values in C8 and S92,3-Thiapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thiodiacetic acid,serjeant,,A,, -serjeant2401,O=C(O)CSCC(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,4.56,25,C<0.001,E3bg,Approximate,S93,, Other values in C8 and S92,3-Thiapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thiodiacetic acid,serjeant,,A,, -serjeant2401,O=C(O)CSCC(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,3.26,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,, Other values in C8 and S92,3-Thiapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thiodiacetic acid,serjeant,,A,, -serjeant2401,O=C(O)CSCC(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,4.29,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,, Other values in C8 and S92,3-Thiapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thiodiacetic acid,serjeant,,A,, -serjeant2402,O=C(O)CSSCC(=O)O,"InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,2.88,25,"C=0.005, I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S131,,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Dithiodiacetic acid,serjeant,,A,, -serjeant2402,O=C(O)CSSCC(=O)O,"InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,3.81,25,"C=0.005, I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S131,,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Dithiodiacetic acid,serjeant,,A,, -serjeant2402,O=C(O)CSSCC(=O)O,"InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,3.15,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,Y12,,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Dithiodiacetic acid,serjeant,,A,, -serjeant2402,O=C(O)CSSCC(=O)O,"InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,4.13,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,Y12,,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Dithiodiacetic acid,serjeant,,A,, -serjeant2402,O=C(O)CSSCC(=O)O,"InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,3.15,25,"I=0.1(NaClO4), concentration constants",,,L68,,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Dithiodiacetic acid,serjeant,,A,, -serjeant2402,O=C(O)CSSCC(=O)O,"InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,4.24,25,"I=0.1(NaClO4), concentration constants",,,L68,,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Dithiodiacetic acid,serjeant,,A,, -serjeant2403,O=C(O)C(S)C(S)C(=O)O,"InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)",pKa1,2.71,25,"C=0.0015, I=0.1(KNO3)",E3bg,Approximate,L18,,,"butanedioic acid, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,meso,serjeant,,A,, -serjeant2403,O=C(O)C(S)C(S)C(=O)O,"InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)",pKa2,3.48,25,"C=0.0015, I=0.1(KNO3)",E3bg,Approximate,L18,,,"butanedioic acid, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,meso,serjeant,,A,, -serjeant2403,O=C(O)C(S)C(S)C(=O)O,"InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)",pKa3,8.89,25,"C=0.0015, I=0.1(KNO3)",E3bg,Approximate,L18,,,"butanedioic acid, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,meso,serjeant,,A,, -serjeant2403,O=C(O)C(S)C(S)C(=O)O,"InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)",pKa4,10.79,25,"C=0.0015, I=0.1(KNO3)",E3bg,Approximate,L18,,,"butanedioic acid, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,meso,serjeant,,A,, -serjeant2404,O=C(O)C[Se]CC(=O)O,"InChI=1S/C4H6O4Se/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,3.17,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S134,,,3-Selenapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Selenodiacetic acid,serjeant,,A,, -serjeant2404,O=C(O)C[Se]CC(=O)O,"InChI=1S/C4H6O4Se/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa3,4.31,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S134,,,3-Selenapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Selenodiacetic acid,serjeant,,A,, -serjeant2405,O=NN(CC(=O)O)CC(=O)O,"InChI=1S/C4H6N2O5/c7-3(8)1-6(5-11)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)",pKa1,2.28,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"3-Azapentanedioic acid, 3-nitroso-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-nitroso",serjeant,,A,, -serjeant2405,O=NN(CC(=O)O)CC(=O)O,"InChI=1S/C4H6N2O5/c7-3(8)1-6(5-11)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)",pKa2,3.38,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"3-Azapentanedioic acid, 3-nitroso-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-nitroso",serjeant,,A,, -serjeant2406,O=C(O)CN(CC(=O)O)[N+](=O)[O-],"InChI=1S/C4H6N2O6/c7-3(8)1-5(6(11)12)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)",pKa1,2.21,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"3-Azapentanedioic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-nitro",serjeant,,A,, -serjeant2406,O=C(O)CN(CC(=O)O)[N+](=O)[O-],"InChI=1S/C4H6N2O6/c7-3(8)1-5(6(11)12)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)",pKa2,3.33,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"3-Azapentanedioic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-nitro",serjeant,,A,, -serjeant2407,O=C(O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N2O6/c7-4(8)2-1-3(5(9)10)6(11)12/h3H,1-2H2,(H,7,8)",pKa2,5.35,20,,O5,Approximate,T58a,,,"butanoic acid, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2408,COC(=O)CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N2O6/c1-12-4(7)2-3(5(8)9)6(10)11/h3H,2H2,1H3",pKa1,3.08,20,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,T58a,,,"Methyl 3,3-dinitropropanoate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2408,COC(=O)CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N2O6/c1-12-4(7)2-3(5(8)9)6(10)11/h3H,2H2,1H3",pKa1,3.08,25,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,S77,,,"Methyl 3,3-dinitropropanoate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2409,CC(C(O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N2O7/c1-4(5(10)11,6(12)13)2(7)3(8)9/h2,7H,1H3,(H,8,9)",pKa1,2.37,25,"C=0.01 (Existence of two pK values said to be due to tendency of compound to dissociate to form, 1-dinitroethane)",E3bg,Uncertain,F5,,,"2-hydroxy-3,3-dinitro- Butanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2409,CC(C(O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N2O7/c1-4(5(10)11,6(12)13)2(7)3(8)9/h2,7H,1H3,(H,8,9)",pKa2,5.42,25,"C=0.01 (Existence of two pK values said to be due to tendency of compound to dissociate to form, 1-dinitroethane)",E3bg,Uncertain,F5,,,"2-hydroxy-3,3-dinitro- Butanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2410,CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N4O8/c1-4(7(13)14,8(15)16)2-3(5(9)10)6(11)12/h3H,2H2,1H3",pKa1,1.37,20,"In solutions, Ho scale",O6,Uncertain,T58a,,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,In -serjeant2410,CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N4O8/c1-4(7(13)14,8(15)16)2-3(5(9)10)6(11)12/h3H,2H2,1H3",pKa1,1.44,5,"In aq.HCl solutions, Ho scale",O6,Uncertain,N39,,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,aq.HCl -serjeant2410,CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N4O8/c1-4(7(13)14,8(15)16)2-3(5(9)10)6(11)12/h3H,2H2,1H3",pKa1,1.36,20,"In aq.HCl solutions, Ho scale",O6,Uncertain,N39,,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,aq.HCl -serjeant2410,CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N4O8/c1-4(7(13)14,8(15)16)2-3(5(9)10)6(11)12/h3H,2H2,1H3",pKa1,1.32,40,"In aq.HCl solutions, Ho scale",O6,Uncertain,N39,,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,aq.HCl -serjeant2410,CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N4O8/c1-4(7(13)14,8(15)16)2-3(5(9)10)6(11)12/h3H,2H2,1H3",pKa1,1.32,60,"In aq.HCl solutions, Ho scale",O6,Uncertain,N39,,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,aq.HCl -serjeant2410,CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N4O8/c1-4(7(13)14,8(15)16)2-3(5(9)10)6(11)12/h3H,2H2,1H3",pKa1,1.37,80,"In aq.HCl solutions, Ho scale",O6,Uncertain,N39,,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,aq.HCl -serjeant2411,O=C1CCCN1,"InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)",pKa1,14.7,25,,C1,Uncertain,H13,,,2-Pyrrolidinone,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",5,γ-Butyrolactam,serjeant,,A,, -serjeant2413,CCC(=O)C=NO,"InChI=1S/C4H7NO2/c1-2-4(6)3-5-7/h3,7H,2H2,1H3",pKa1,8.37,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"2-Butanone, 1-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2414,CC(=O)/C(C)=N/O,"InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+",pKa1,9.28,25,"C=0.0025, I=0.1(KCl), concentration constant",E3bg,Approximate,M40,,,"2-Butanone, 3-hydroxyimino-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Diacetylmonoxime,serjeant,,A,, -serjeant2414,CC(=O)/C(C)=N/O,"InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+",pKa1,9.51,25,"C=0.0025, I=0.1(KCl), concentration constant","E3bg, R4",Approximate,M40,,,"2-Butanone, 3-hydroxyimino-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Diacetylmonoxime,serjeant,,A,, -serjeant2414,CC(=O)/C(C)=N/O,"InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+",pKa1,9.27,25,"C=0.0025-0.005, I=0.1(KNO3)",E,,U9,,,"2-Butanone, 3-hydroxyimino-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Diacetylmonoxime,serjeant,,A,, -serjeant2414,CC(=O)/C(C)=N/O,"InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+",pKa1,9.3,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"2-Butanone, 3-hydroxyimino-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Diacetylmonoxime,serjeant,,A,, -serjeant2415,C/C=C/C(=O)NO,"InChI=1S/C4H7NO2/c1-2-3-4(6)5-7/h2-3,7H,1H3,(H,5,6)/b3-2+",pKa1,8.9,30.5,"C=0.001, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,2-Butenohydroxyamic acid,"['OPSIN_nickname1', 'manual_only_one']",2,Crotonohydroxamic acid,serjeant,,A,, -serjeant2416,CN1CC(=O)NC(=O)N1,"InChI=1S/C4H7N3O2/c1-7-2-3(8)5-4(9)6-7/h2H2,1H3,(H2,5,6,8,9)",pKa1,10.6,25,Titrant N(Me).OH,E3bg,Uncertain,J16,,,"1,2,4-Triazine-3,5(1H,2H)-dione, 4,6-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Azauracil, 5,6-dihydro-6-methyl",serjeant,,A,, -serjeant2417,CN1NCC(=O)NC1=O,"InChI=1S/C4H7N3O2/c1-7-4(9)6-3(8)2-5-7/h5H,2H2,1H3,(H,6,8,9)",pKa1,10.6,25,C=0.001,E3bg,Uncertain,G62,,,"1,2,4-Triazine-3,5(1H,2H)-dione, 4,6-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Azauracil, 5,6-dihydro-1-methyl",serjeant,,A,, -serjeant2418,CN1C(=O)CNNC1=O,"InChI=1S/C4H7N3O2/c1-7-3(8)2-5-6-4(7)9/h5H,2H2,1H3,(H,6,9)",pKa1,11,25,Titrant N(Me)4OH,E3bg,,J16,,,"1,2,4-Triazine-3,5(1H,2H)-dione, 4,6-dihydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Azauracil, 5,6-dihydro-3-methyl",serjeant,,A,, -serjeant2419,CC(Cl)CC(=O)O,"InChI=1S/C4H7ClO2/c1-3(5)2-4(6)7/h3H,2H2,1H3,(H,6,7)",pKa1,4.2,25,,E3bg,Uncertain,C57,,,"butanoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2420,CC(=NO)C(=O)CO,"InChI=1S/C4H7NO3/c1-3(5-8)4(7)2-6/h6,8H,2H2,1H3",pKa1,9.07,25,"C=0.0025-0.005, I=0.1(KNO3) (probably a mixed constant)",E,,U9,,,"2-Butanone, 1-hydroxy-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKaH1,2.98,20,C=0.002,E3bg,Approximate,S45,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,AH,, -serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKa1,9.89,20,C=0.002,E3bg,Approximate,S45,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,A,, -serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKaH1,2.5,25,"I=0.1, concentration constants",E3bg,Approximate,R2,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,AH,, -serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKa1,9.4,25,"I=0.1, concentration constants",E3bg,Approximate,R2,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,A,, -serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKaH1,2.55,25,I=1.0,E3bg,Approximate,R2,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,AH,25 (assumed), -serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKa1,9.38,25,I=1.0,E3bg,Approximate,R2,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,A,25 (assumed), -serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKaH1,2.65,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,AH,, -serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKa1,9.45,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,A,, -serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKa1,9.44,20,I=0.1[(CH3)4NCl] concentration constant,E3bg,Approximate,A55,Values in other inert salt solutions are also given,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,A,, -serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKaH1,3.01,25,I=0.3(KCl),E3bg,Approximate,M85,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,AH,, -serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKa1,9.6,25,I=0.3(KCl),E3bg,Approximate,M85,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,A,, -serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKaH1,2.84,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,AH,, -serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKa1,10.7,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,A,, -serjeant2422,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.87,25,"C=0.001, I=0.11(KCl)",E3bg,Approximate,B35,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Aspartic acid,serjeant,,A,, -serjeant2422,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.87,25,"C=0.001, I=0.11(KCl)",E3bg,Approximate,B35,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Aspartic acid,serjeant,,A,, -serjeant2422,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,1.92,25,I=0.2,E3bg,Approximate,F7,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Aspartic acid,serjeant,,AH,, -serjeant2422,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.69,25,I=0.2,E3bg,Approximate,F7,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Aspartic acid,serjeant,,A,, -serjeant2422,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.79,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,C23,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Aspartic acid,serjeant,,A,, -serjeant2422,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.63,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,C23,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Aspartic acid,serjeant,,A,, -serjeant2422,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.92,20,C=0.025,E3d,Uncertain,H17,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Aspartic acid,serjeant,,A,, -serjeant2422,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.95,20,C=0.025,E3d,Uncertain,H17,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Aspartic acid,serjeant,,A,, -serjeant2423,O=C(O)CCC(=O)NO,"InChI=1S/C4H7NO4/c6-3(5-9)1-2-4(7)8/h9H,1-2H2,(H,5,6)(H,7,8)",pKa1,4.5,,,E3bg,Uncertain,A50,,,"butanoic acid, 4-hydroxyamino-4-oxo-",['manual_inconsistent'],1,"Succinamic acid, N-hydroxy",serjeant,,A,, -serjeant2423,O=C(O)CCC(=O)NO,"InChI=1S/C4H7NO4/c6-3(5-9)1-2-4(7)8/h9H,1-2H2,(H,5,6)(H,7,8)",pKa2,9.6,,,E3bg,Uncertain,A50,,,"butanoic acid, 4-hydroxyamino-4-oxo-",['manual_inconsistent'],1,"Succinamic acid, N-hydroxy",serjeant,,A,, -serjeant2424,CCOC(=O)C[N+](=O)[O-],"InChI=1S/C4H7NO4/c1-2-9-4(6)3-5(7)8/h2-3H2,1H3",pKa1,5.75,25,I=0.06,O5,Approximate,A7,,,Ethyl 2-nitroacetate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2424,CCOC(=O)C[N+](=O)[O-],"InChI=1S/C4H7NO4/c1-2-9-4(6)3-5(7)8/h2-3H2,1H3",pKa1,5.81,25,I=0.06,E3bg,Approximate,P18,,,Ethyl 2-nitroacetate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2425,CCC(O[N+](=O)[O-])C(=O)O,"InChI=1S/C4H7NO5/c1-2-3(4(6)7)10-5(8)9/h3H,2H2,1H3,(H,6,7)",pKa1,2.39,not_stated,C=0.025,E3bg,Uncertain,M9,,,"butanoic acid, 2-nitrooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2426,CC(=O)NCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H7N3O5/c1-3(8)5-2-4(6(9)10)7(11)12/h4H,2H2,1H3,(H,5,8)",pKa1,4,20,,O5,Approximate,T58a,,,"acetamide, N-(2,2-dinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2427,NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H7N3O5/c5-3(8)1-2-4(6(9)10)7(11)12/h4H,1-2H2,(H2,5,8)",pKa1,4.49,20,C=0.00005,O5,Approximate,T58a,,,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2427,NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H7N3O5/c5-3(8)1-2-4(6(9)10)7(11)12/h4H,1-2H2,(H2,5,8)",pKa1,4.41,25,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2427,NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H7N3O5/c5-3(8)1-2-4(6(9)10)7(11)12/h4H,1-2H2,(H2,5,8)",pKa1,4.53,5,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2427,NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H7N3O5/c5-3(8)1-2-4(6(9)10)7(11)12/h4H,1-2H2,(H2,5,8)",pKa1,4.42,20,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2427,NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H7N3O5/c5-3(8)1-2-4(6(9)10)7(11)12/h4H,1-2H2,(H2,5,8)",pKa1,4.31,40,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2427,NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H7N3O5/c5-3(8)1-2-4(6(9)10)7(11)12/h4H,1-2H2,(H2,5,8)",pKa1,4.22,60,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2428,CC(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H7N3O6/c1-3(5(8)9)2-4(6(10)11)7(12)13/h3-4H,2H2,1H3",pKa1,2.94,20,,O5,Approximate,T58a,,,"butane, 1,1,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2429,Cc1n[nH]c(=S)n1C,"InChI=1S/C4H7N3S/c1-3-5-6-4(8)7(3)2/h1-2H3,(H,6,8)",pKa1,8.19,25,"C=0.004, mixed constant",E3bg,Approximate,S9,,,"1,2,4-Triazole-3(2H)-thione, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2430,CC(C)OC(=S)S,"InChI=1S/C4H8OS2/c1-3(2)5-4(6)7/h3H,1-2H3,(H,6,7)",pKa1,1.77,not_stated,"Extrapolated to zero time -Other values in B10 and U10",O5,Uncertain,Z2,, Other values in B10 and U10,"methanedithioic acid, isopropoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, isopropyl",serjeant,,A,, -serjeant2430,CC(C)OC(=S)S,"InChI=1S/C4H8OS2/c1-3(2)5-4(6)7/h3H,1-2H3,(H,6,7)",pKa1,2.16,0,Extrapolated to zero time,E3d,,G5,, Other values in B10 and U10,"methanedithioic acid, isopropoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, isopropyl",serjeant,,A,, -serjeant2431,CCCOC(=S)S,"InChI=1S/C4H8OS2/c1-2-3-5-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,1.43,not_stated,,O5,Uncertain,Z2,,,"methanedithioic acid, propoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, propyl",serjeant,,A,, -serjeant2431,CCCOC(=S)S,"InChI=1S/C4H8OS2/c1-2-3-5-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,3.07,,,,,H27,,,"methanedithioic acid, propoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, propyl",serjeant,,A,, -serjeant2433,CCOC(=O)CS,"InChI=1S/C4H8O2S/c1-2-6-4(5)3-7/h7H,2-3H2,1H3",pKa1,7.95,25,,E3bg,Approximate,K58,,,Ethyl 2-mercaptoacetate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2434,CCSCC(=O)O,"InChI=1S/C4H8O2S/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,3.712,25,"C=0.001, I=0.10(KNO3), concentration constant",E3bg,Approximate,P40,,,3-Thiapentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, ethylthio",serjeant,,A,, -serjeant2434,CCSCC(=O)O,"InChI=1S/C4H8O2S/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,3.61,20,"I=1.0(NaClO4), concentration constant",E3bg,Approximate,S8,,,3-Thiapentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, ethylthio",serjeant,,A,, -serjeant2434,CCSCC(=O)O,"InChI=1S/C4H8O2S/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,4.11,25,"C=0.01 mixed constant -Value in mixed solvents is also given",E3bg,Approximate,M82,,,3-Thiapentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, ethylthio",serjeant,,A,, -serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.21,21,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, -serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.2,25,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,AH,, -serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.22,25,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, -serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.08,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,B148,Thermodynamic quantities are also given,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,AH,, -serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.09,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,B148,Thermodynamic quantities are also given,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, -serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.15,25,"I=0.1 (KCl), concentration constants",E3bg,Approximate,D47,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,AH,, -serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.1,25,"I=0.1 (KCl), concentration constants",E3bg,Approximate,D47,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, -serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.23,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,AH,, -serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.16,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, -serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.71,0.35,"I=0.09 (KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, -serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.01,30,"I=0.09 (KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, -serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,7.5,48.8,"I=0.09 (KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, -serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.21,10,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,AH,, -serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.2,30,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,AH,, -serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.19,35,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,AH,, -serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.19,40,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,AH,, -serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.64,10,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, -serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.11,30,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, -serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,7.97,35,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, -serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,7.86,40,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, -serjeant2436,CC(=NO)C(CO)=NO,"InChI=1S/C4H8N2O3/c1-3(5-8)4(2-7)6-9/h7-9H,2H2,1H3",pKa1,10.05,25,"C=0.0025-0.005, I=0.1(KNO3)",E,,U9,,,"2,3-Butanedione dioxime, 1-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2437,CC(=O)CS(C)(=O)=O,"InChI=1S/C4H8O3S/c1-4(5)3-8(2,6)7/h3H2,1-2H3",pKa1,10.03,20,C=0.004,E3bg,Uncertain,S42,,,"propanone, 1-methylsulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2439,CCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H8N2O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3",pKa1,5.4,20,,O5,Uncertain,S83,Thermodynamic quantities are given,,"butane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2439,CCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H8N2O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3",pKa1,5.55,5,,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"butane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2439,CCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H8N2O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3",pKa1,5.39,20,,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"butane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2439,CCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H8N2O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3",pKa1,5.21,40,,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"butane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2439,CCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H8N2O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3",pKa1,5.08,60,,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"butane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2441,CC(C)C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H8N2O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3",pKa1,6.77,20,,O5,Approximate,T58a,,,"propane, 2-methyl-1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2442,CCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H8N2O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3",pKa1,6.75,not_stated,,E3bg,Uncertain,N36,,,"propane, 3-methyl-1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2443,O=S1(=O)CCCS(=O)(=O)C1,"InChI=1S/C4H8O4S2/c5-9(6)2-1-3-10(7,8)4-9/h1-4H2",pKa1,12.61,25,No details,,Uncertain,C76,,,"1,3-Dithiacyclohexane-1,1,3,3-tetraoxide","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2444,O=[N+]([O-])C(CCCO)[N+](=O)[O-],"InChI=1S/C4H8N2O5/c7-3-1-2-4(5(8)9)6(10)11/h4,7H,1-3H2",pKa1,5.06,20,,O5,Approximate,T58a,,,"1-Butanol, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2445,NNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H8N4O5/c5-6-3(9)1-2-4(7(10)11)8(12)13/h4H,1-2,5H2,(H,6,9)",pKa1,4.15,20,,O5,Approximate,T58a,,,"butanamide, N-amino-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2446,O=C(O)CCCS(=O)(=O)O,"InChI=1S/C4H8O5S/c5-4(6)2-1-3-10(7,8)9/h1-3H2,(H,5,6)(H,7,8,9)",pKa2,4.91,25,"C=0.02, I=0.08, mixed constant",E3bg,Approximate,B58,,,"butanoic acid, 4-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2447,CCN(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H8N4O6/c1-2-5(8(13)14)3-4(6(9)10)7(11)12/h4H,2-3H2,1H3",pKa1,2.44,20,,O5,Approximate,T58a,,,"ethylamine, N-ethyl-N,2,2-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2448,CN(CCC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H8N4O6/c1-5(8(13)14)3-2-4(6(9)10)7(11)12/h4H,2-3H2,1H3",pKa1,3.45,20,,O5,Approximate,T58a,,,"propylamine, N-methyl-N,3,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2449,CCC(C)=NO,"InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3",pKa1,12.45,25,,KIN,Uncertain,K28,,,2-Butanone oxime,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2450,CCCC(=O)NO,"InChI=1S/C4H9NO2/c1-2-3-4(6)5-7/h7H,2-3H2,1H3,(H,5,6)",pKa1,9.5,20,C=0.01,E3d,Uncertain,W39,,,Butanohydroxamic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2451,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.62,20,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"butanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2451,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.1,20,C=0.05,E3bg,Uncertain,R21,,,"butanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2451,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9,20,C=0.05,E3bg,Uncertain,R21,,,"butanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2451,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.56,25,"I=0.16(KNO3), mixed constant",E3bg,Approximate,M72,Thermodynamic quantities are also given,,"butanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2452,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,4.14,,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2452,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.55,,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2452,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,4.01,25,C=0.01,E3bg,Approximate,Y5,,,"butanoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2452,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.48,25,I=0.5(NaCl),E3bg,Approximate,S109,,,"butanoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2452,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.46,25,"I=0.5(KNO3), concentration constant",E3bg,Approximate,T23,,,"butanoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2453,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKaH1,2.48,25,"I=0.5 (KCl), mixed constants",E3bg,Approximate,L28,,,"propanoic acid, 2-amino-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant2453,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,10.22,25,"I=0.5 (KCl), mixed constants",E3bg,Approximate,L28,,,"propanoic acid, 2-amino-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2453,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,10.24,19,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"propanoic acid, 2-amino-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2454,C[S+](C)CC(=O)O,"InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3/p+1",pKa1,1.5,,[Cation] Determined from infra-red measurements in D2O and corrected to the corresponding value in water by subtracting 0.5 pK unit,,Uncertain,K34,,,"acetic acid, dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2,Dimethylacetothetin,serjeant,,A,,D2O -serjeant2456,CC(O)C(N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)",pKaH1,2.32,15,I=0.2(KNO3),E3bg,Approximate,R7,,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant2456,CC(O)C(N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)",pKa1,9.26,15,I=0.2(KNO3),E3bg,Approximate,R7,,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2456,CC(O)C(N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)",pKaH1,2.32,25,I=0.2(KNO3),E3bg,Approximate,R7,,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant2456,CC(O)C(N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)",pKa1,9.03,25,I=0.2(KNO3),E3bg,Approximate,R7,,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2456,CC(O)C(N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)",pKaH1,2.3,40,I=0.2(KNO3),E3bg,Approximate,R7,,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant2456,CC(O)C(N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)",pKa1,8.71,40,I=0.2(KNO3),E3bg,Approximate,R7,,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2457,NCC(O)CC(=O)O,"InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)",pKa1,3.8,25,C=0.01,E3bg,Approximate,Y5,,,"butanoic acid, 4-amino-3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2458,NCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H9N3O4/c5-3-1-2-4(6(8)9)7(10)11/h4H,1-3,5H2",pKa1,3.93,20,,O5,Approximate,T58a,,,"butylamine, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2459,CCCC(=O)OP(=O)(O)O,"InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)",pKa1,1.2,32,24,E3bg,Uncertain,L54,,,Butyryl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2459,CCCC(=O)OP(=O)(O)O,"InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)",pKa2,5.1,32,24,E3bg,Uncertain,L54,,,Butyryl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2460,CC(C)NC(=S)S,"InChI=1S/C4H9NS2/c1-3(2)5-4(6)7/h3H,1-2H3,(H2,5,6,7)",pKa1,2.91,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,T66,,,"methanedithioic acid, isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-isopropyl",serjeant,,A,, -serjeant2460,CC(C)NC(=S)S,"InChI=1S/C4H9NS2/c1-3(2)5-4(6)7/h3H,1-2H3,(H2,5,6,7)",pKa1,2.79,21,(Compound unstable in acid solution),E,Uncertain,T66,,,"methanedithioic acid, isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-isopropyl",serjeant,,A,21 (assumed), -serjeant2461,CCCNC(=S)S,"InChI=1S/C4H9NS2/c1-2-3-5-4(6)7/h2-3H2,1H3,(H2,5,6,7)",pKa1,3.1,25,,KIN,Uncertain,M79,,,"methanedithioic acid, propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-propyl",serjeant,,A,, -serjeant2462,CCOCCS,"InChI=1S/C4H10OS/c1-2-5-3-4-6/h6H,2-4H2,1H3",pKa1,9.38,25,,E3bg,Approximate,K58,,,"ethanethiol, 2-ethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2463,CC(C)(S)CO,"InChI=1S/C4H10OS/c1-4(2,6)3-5/h5-6H,3H2,1-2H3",pKa1,9.85,25,1% ethanol,E3bg,Uncertain,K57,,,"1-Propanol, 2-mercapto-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant2464,CN(C)CC(=O)NO,"InChI=1S/C4H10N2O2/c1-6(2)3-4(7)5-8/h8H,3H2,1-2H3,(H,5,7)",pKa1,7.1,25,"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,"acetohydroxamic acid, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25(?), -serjeant2465,NCCC(N)C(=O)O,"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)",pKaH2,1.85,20,"C=0.01, mixed constants",E3bg,Uncertain,A16,,,"butanoic acid, 2,4-diamino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2465,NCCC(N)C(=O)O,"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)",pKa1,10.44,20,"C=0.01, mixed constants",E3bg,Uncertain,A16,,,"butanoic acid, 2,4-diamino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2465,NCCC(N)C(=O)O,"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)",pKaH1,8.24,20,"C=0.01, mixed constants",E3bg,Approximate,A16,,,"butanoic acid, 2,4-diamino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,20 (assumed), -serjeant2466,CCCCS(=O)O,"InChI=1S/C4H10O2S/c1-2-3-4-7(5)6/h2-4H2,1H3,(H,5,6)",pKa1,2.11,20,C=0.1 mixed constant,E3bg,Approximate,R54,,,Butanesulfinic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2467,OC(CS)C(O)CS,"InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2",pKa1,8.3,,C=0.05,"E3bg, R3d",Uncertain,Z1,,,"2,3-Butanediol, 1,4-dimercapto-",['manual_inconsistent'],1,"1,4-Dithiothreitol",serjeant,,A,, -serjeant2467,OC(CS)C(O)CS,"InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2",pKa2,9.5,,C=0.05,"E3bg, R3d",Uncertain,Z1,,,"2,3-Butanediol, 1,4-dimercapto-",['manual_inconsistent'],1,"1,4-Dithiothreitol",serjeant,,A,, -serjeant2469,CCP(=O)(O)CC,"InChI=1S/C4H11O2P/c1-3-7(5,6)4-2/h3-4H2,1-2H3,(H,5,6)",pKa1,3.1,20,"C=0.0004-0.05, concentration constant",C2,Approximate,K63,,,Diethyl phosphinic acid,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2470,CCCOP(C)(=O)O,"InChI=1S/C4H11O3P/c1-3-4-7-8(2,5)6/h3-4H2,1-2H3,(H,5,6)",pKa1,2.38,20,C=0.005,E3bg,Uncertain,N28,,,Propyl hydrogen methylphosphonate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2471,CCCC[As](=O)(O)O,"InChI=1S/C4H11AsO3/c1-2-3-4-5(6,7)8/h2-4H2,1H3,(H2,6,7,8)",pKa1,4.76,not_stated,Mixed constant,E3bg,Uncertain,C42,,,Butylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2472,CC(C)C[As](=O)(O)O,"InChI=1S/C4H11AsO3/c1-4(2)3-5(6,7)8/h4H,3H2,1-2H3,(H2,6,7,8)",pKa1,4.79,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Isobutylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2472,CC(C)C[As](=O)(O)O,"InChI=1S/C4H11AsO3/c1-4(2)3-5(6,7)8/h4H,3H2,1-2H3,(H2,6,7,8)",pKa2,8.18,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Isobutylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2473,CCCCOP(=O)(O)O,"InChI=1S/C4H11O4P/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H2,5,6,7)",pKa1,1.89,25,"m=0.036, mixed constants",E3bg,Uncertain,K67,,,Butyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2473,CCCCOP(=O)(O)O,"InChI=1S/C4H11O4P/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H2,5,6,7)",pKa2,6.84,25,"m=0.036, mixed constants",E3bg,Approximate,K67,,,Butyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant2474,CCOP(=O)(O)OCC,"InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)",pKa1,1.37,not_stated,"C=0.005, I<0.025, 7% ethanol",E3bg,Uncertain,M57,,,Diethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,7% ethanol -serjeant2474,CCOP(=O)(O)OCC,"InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)",pKa1,1.37,20,7% ethanol,E,,K3,,,Diethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,7% ethanol -serjeant2474,CCOP(=O)(O)OCC,"InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)",pKa1,1.39,25,"m=0.04, mixed constant",E3bg,Uncertain,K67,,,Diethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2474,CCOP(=O)(O)OCC,"InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)",pKa1,0.73,25,"I=0.1-1(NaClO4), concentration constant",DIS,Uncertain,D78,,,Diethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2475,CCC(S)CN,"InChI=1S/C4H11NS/c1-2-4(6)3-5/h4,6H,2-3,5H2,1H3",pKaH1,8.19,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Butanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2475,CCC(S)CN,"InChI=1S/C4H11NS/c1-2-4(6)3-5/h4,6H,2-3,5H2,1H3",pKa1,10.91,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Butanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2476,CC(C)(S)CN,"InChI=1S/C4H11NS/c1-4(2,6)3-5/h6H,3,5H2,1-2H3",pKaH1,8.07,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2476,CC(C)(S)CN,"InChI=1S/C4H11NS/c1-4(2,6)3-5/h6H,3,5H2,1-2H3",pKa1,10.77,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2477,CCP(=S)(S)CC,"InChI=1S/C4H11PS2/c1-3-5(6,7)4-2/h3-4H2,1-2H3,(H,6,7)",pKa1,0.98,20,"C=0.0004-0.05, concentration constant",C,Uncertain,K63,,,Diethylphosphinodithioic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2477,CCP(=S)(S)CC,"InChI=1S/C4H11PS2/c1-3-5(6,7)4-2/h3-4H2,1-2H3,(H,6,7)",pKa1,1.71,20,C=0.005 in 7% ethanol,E3bg,Uncertain,K6,,,Diethylphosphinodithioic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,,7% ethanol -serjeant2478,O=P(O)(O)CCCCP(=O)(O)O,"InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)",pKa1,<2,20,"I=0.1(KCl), mixed constants",E3bg,Uncertain,S48,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Tetramethylenediphosphonic acid,serjeant,,A,, -serjeant2478,O=P(O)(O)CCCCP(=O)(O)O,"InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)",pKa2,2.7,20,"I=0.1(KCl), mixed constants",E3bg,Uncertain,S48,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Tetramethylenediphosphonic acid,serjeant,,A,, -serjeant2478,O=P(O)(O)CCCCP(=O)(O)O,"InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)",pKa3,7.54,20,"I=0.1(KCl), mixed constants",E3bg,Approximate,S48,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Tetramethylenediphosphonic acid,serjeant,,A,20 (assumed), -serjeant2478,O=P(O)(O)CCCCP(=O)(O)O,"InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)",pKa4,8.38,20,"I=0.1(KCl), mixed constants",E3bg,Approximate,S48,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Tetramethylenediphosphonic acid,serjeant,,A,20 (assumed), -serjeant2478,O=P(O)(O)CCCCP(=O)(O)O,"InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)",pKa1,1.7,,"Average of values at 25, 37, 50 C extrapolated from values at I=0.1-1.0[(CH3)4NBr]",E3bg,Uncertain,I6,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Tetramethylenediphosphonic acid,serjeant,,A,, -serjeant2478,O=P(O)(O)CCCCP(=O)(O)O,"InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)",pKa2,3.19,,"Average of values at 25, 37, 50 C extrapolated from values at I=0.1-1.0[(CH3)4NBr]",E3bg,Uncertain,I6,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Tetramethylenediphosphonic acid,serjeant,,A,, -serjeant2478,O=P(O)(O)CCCCP(=O)(O)O,"InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)",pKa3,7.78,,"Average of values at 25, 37, 50 C extrapolated from values at I=0.1-1.0[(CH3)4NBr]",E3bg,Uncertain,I6,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Tetramethylenediphosphonic acid,serjeant,,A,, -serjeant2478,O=P(O)(O)CCCCP(=O)(O)O,"InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)",pKa4,8.58,,"Average of values at 25, 37, 50 C extrapolated from values at I=0.1-1.0[(CH3)4NBr]",E3bg,Uncertain,I6,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Tetramethylenediphosphonic acid,serjeant,,A,, -serjeant2479,Nc1ncc(Sc2ccccc2N)c(O)n1,"InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)",pKa1,2.53,25,Mixed constant,E3bg,Uncertain,Z3,,,"1,2-Dicarbadodecaborane(12)-1-carboxylic acid, 2-methyl-",['manual_no_smiles'],1,"Barenecarboxylic acid, methyl",serjeant,,A,, -serjeant2480,Nc1ncc(Sc2ccccc2N)c(O)n1,"InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)",pKa1,4.06,25,Mixed constant,E3bg,Uncertain,Z3,,,"1,2-Dicarbadodecaboran-1-yl(12) acetic acid",['manual_no_smiles'],1,Bareneacetic acid,serjeant,,A,, -serjeant2481,OC(C(F)(F)F)(C(F)(F)F)C(F)(F)Cl,"InChI=1S/C4HClF8O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H",pKa1,5.3,,Conditions not stated,,Uncertain,F14,,,"2-Propanol, 1-chloro-1,1,3,3,3-pentafluoro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2482,OC(C(F)(F)F)(C(F)(F)F)C(Cl)(Cl)Cl,"InChI=1S/C4HCl3F6O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H",pKa1,5.1,,Conditions not stated,,Uncertain,F14,,,"2-Propanol, 1,1,1-trichloro-3,3,3-trifluoro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2483,O=[N+]([O-])C(F)(F)C(O)(C(F)(F)F)C(F)(F)F,"InChI=1S/C4HF8NO3/c5-2(6,7)1(14,3(8,9)10)4(11,12)13(15)16/h14H",pKa1,3.9,25,Mixed constant,E3bg,Uncertain,K37,,,"2-Propanol, 1,1,1,3,3-pentafluoro-3-nitro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2483,O=[N+]([O-])C(F)(F)C(O)(C(F)(F)F)C(F)(F)F,"InChI=1S/C4HF8NO3/c5-2(6,7)1(14,3(8,9)10)4(11,12)13(15)16/h14H",pKa1,3.9,25,Mixed constant,E3bg,Uncertain,D65,,,"2-Propanol, 1,1,1,3,3-pentafluoro-3-nitro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2484,ONC(C(F)(F)F)(C(F)(F)F)C(F)(F)F,"InChI=1S/C4H2F9NO/c5-2(6,7)1(14-15,3(8,9)10)4(11,12)13/h14-15H",pKa1,5.8-6.0,25,,,,K38,,,"N-(2,2,2-Trifluoroethyl)hydroxylamine, 1,1-bis(trifluoromethyl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2485,O=c1cc(Cl)[nH]cn1,"InChI=1S/C4H3ClN2O/c5-3-1-4(8)7-2-6-3/h1-2H,(H,6,7,8)",pKa1,7.43,20,C=0.002,E3bg,Approximate,B130,,,"pyrimidin-4(1H)-one, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2486,O=c1[nH]cc(Cl)c(=O)[nH]1,"InChI=1S/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",pKa1,7.95,20,"I=0.05-0.1, mixed constant",O5,Uncertain,B64,,,"pyrimidine-2,4(1H,3H)-dione, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20-22, -serjeant2487,O=c1[nH]cc(Br)c(=O)[nH]1,"InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",pKa1,8.05,20,"I=0.05-0.1, mixed constant",O5,Uncertain,B64,,,"pyrimidine-2,4(1H,3H)-dione, 5-bromo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-bromo",serjeant,,A,20-22, -serjeant2488,O=c1[nH]cc(I)c(=O)[nH]1,"InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",pKa1,8.25,20,"I=0.05.0.1, mixed constant",O5,Uncertain,B64,,,"pyrimidine-2,4(1H,3H)-dione, 5-iodo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-iodo",serjeant,,A,20-22, -serjeant2489,O=c1[nH]cc(F)c(=O)[nH]1,"InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",pKa1,8,20,"I=0.05-0.1, mixed constant",O5,Uncertain,B64,,,"pyrimidine-2,4(1H,3H)-dione, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-fluoro",serjeant,,A,20-22, -serjeant2489,O=c1[nH]cc(F)c(=O)[nH]1,"InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",pKa1,8.04,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-fluoro",serjeant,,A,, -serjeant2489,O=c1[nH]cc(F)c(=O)[nH]1,"InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",pKa1,8.15,,Conditions not stated,O5,Uncertain,G33,,,"pyrimidine-2,4(1H,3H)-dione, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-fluoro",serjeant,,A,, -serjeant2490,O=c1cc[nH]c(=S)[nH]1,"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,7.96,25,C=0.001,E3bg,Approximate,J17,, Other values (V.uncert.) quoted at 35deg and 45deg in G2,"pyrimidin-4(1H)-one, 2,3-dihydro-2-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,2-Thiouracil,serjeant,,A,, -serjeant2490,O=c1cc[nH]c(=S)[nH]1,"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,7.74,25,I=0.16,E3bg,Approximate,C48,, Other values (V.uncert.) quoted at 35deg and 45deg in G2,"pyrimidin-4(1H)-one, 2,3-dihydro-2-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,2-Thiouracil,serjeant,,A,, -serjeant2490,O=c1cc[nH]c(=S)[nH]1,"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,7.52,25,"C=0.0001, mixed constant",O5,Uncertain,G2,, Other values (V.uncert.) quoted at 35deg and 45deg in G2,"pyrimidin-4(1H)-one, 2,3-dihydro-2-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,2-Thiouracil,serjeant,,A,, -serjeant2491,O=c1cc(S)[nH]cn1,"InChI=1S/C4H4N2OS/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKaH1,4.33,20,C=0.005,E3bg,Approximate,B130,,,"pyrimidin-4(1H)-one, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2491,O=c1cc(S)[nH]cn1,"InChI=1S/C4H4N2OS/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKa1,10.52,20,C=0.005,E3bg,Uncertain,B130,,,"pyrimidin-4(1H)-one, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant2492,O=c1cc[nH]c(=[Se])[nH]1,"InChI=1S/C4H4N2OSe/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,7.18,,C=0.005,E3bg,Uncertain,M67,,,"pyrimidin-4(1H)-one, 2,3-dihydro-2-selenoxo-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2493,O=c1[nH]cc(S)c(=O)[nH]1,"InChI=1S/C4H4N2O2S/c7-3-2(9)1-5-4(8)6-3/h1,9H,(H2,5,6,7,8)",pKa1,5.3,,Conditions not stated,O5,Uncertain,B23,,,"pyrimidine-2,4(1H,3H)-dione, 5-mercapto-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-mercapto",serjeant,,A,, -serjeant2493,O=c1[nH]cc(S)c(=O)[nH]1,"InChI=1S/C4H4N2O2S/c7-3-2(9)1-5-4(8)6-3/h1,9H,(H2,5,6,7,8)",pKa2,10.6,,Conditions not stated,O5,Uncertain,B23,,,"pyrimidine-2,4(1H,3H)-dione, 5-mercapto-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-mercapto",serjeant,,A,, -serjeant2493,O=c1[nH]cc(S)c(=O)[nH]1,"InChI=1S/C4H4N2O2S/c7-3-2(9)1-5-4(8)6-3/h1,9H,(H2,5,6,7,8)",pKa3,>13,,Conditions not stated,O5,Uncertain,B23,,,"pyrimidine-2,4(1H,3H)-dione, 5-mercapto-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-mercapto",serjeant,,A,, -serjeant2495,O=C1CC(=O)NC(=[Se])N1,"InChI=1S/C4H4N2O2Se/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)",pKa1,3.74,,Conditions not stated,E3bg,Uncertain,M68,,,"pyrimidin-4-(1H)-one, 2,3-dihydro-6-hydroxy-2-selenoxo-","['OPSIN_nickname1', 'chemaxon_nickname1']",2,2-Selenobarbituric acid,serjeant,,A,, -serjeant2496,O=c1cc(S(=O)(=O)O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O5S/c7-2-1-3(12(9,10)11)6-4(8)5-2/h1H,(H,9,10,11)(H2,5,6,7,8)",pKa1,7.26,25,C=0.005,E3bg,Approximate,G45,,,"pyrimidine-4-sulfonic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 6-sulfo",serjeant,,A,, -serjeant2497,Cn1ncc(=S)[nH]c1=O,"InChI=1S/C4H5N3OS/c1-7-4(8)6-3(9)2-5-7/h2H,1H3,(H,6,8,9)",pKa1,6.25,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazin-3(2H)-one, 4,5-dihydro-2-methyl-5-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2498,Cn1c(=S)cn[nH]c1=O,"InChI=1S/C4H5N3OS/c1-7-3(9)2-5-6-4(7)8/h2H,1H3,(H,6,8)",pKa1,8.57,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazin-3(2H)-one, 4,5-dihydro-4-methyl-5-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2499,CSc1cn[nH]c(=O)n1,"InChI=1S/C4H5N3OS/c1-9-3-2-5-7-4(8)6-3/h2H,1H3,(H,6,7,8)",pKa1,9.18,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazin-3(2H)-one, 5-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2500,Cn1ncc(=O)[nH]c1=S,"InChI=1S/C4H5N3OS/c1-7-4(9)6-3(8)2-5-7/h2H,1H3,(H,6,8,9)",pKa1,6.24,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-2-methyl-3-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2501,Cn1c(=O)cn[nH]c1=S,"InChI=1S/C4H5N3OS/c1-7-3(8)2-5-6-4(7)9/h2H,1H3,(H,6,9)",pKa1,8.12,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-4-methyl-3-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2502,Cc1n[nH]c(=S)[nH]c1=O,"InChI=1S/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)",pKa1,6.47,25,C=0.001,E3bg,Approximate,J17,,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-6-methyl-3-thioxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2502,Cc1n[nH]c(=S)[nH]c1=O,"InChI=1S/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)",pKa1,6.39,25,C=0.005,E3bg,Uncertain,K9,,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-6-methyl-3-thioxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2503,CSc1nc(=O)cn[nH]1,"InChI=1S/C4H5N3OS/c1-9-4-6-3(8)2-5-7-4/h2H,1H3,(H,6,7,8)",pKaH1,-1.17,not_stated,C=0.001,O6,Uncertain,B137,,,"1,2,4-Triazin-5(2H)-one, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2503,CSc1nc(=O)cn[nH]1,"InChI=1S/C4H5N3OS/c1-9-4-6-3(8)2-5-7-4/h2H,1H3,(H,6,7,8)",pKa1,5.92,not_stated,"C=0.001, I=0.01, mixed constant",O5,Uncertain,B137,,,"1,2,4-Triazin-5(2H)-one, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2503,CSc1nc(=O)cn[nH]1,"InChI=1S/C4H5N3OS/c1-9-4-6-3(8)2-5-7-4/h2H,1H3,(H,6,7,8)",pKa1,5.94,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazin-5(2H)-one, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.11,25,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.24,0.2,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.21,5,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.18,10,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.15,15,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.13,20,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.09,30,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.08,35,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.07,40,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.06,45,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.06,50,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.77,25,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.91,0.2,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.88,5,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.85,10,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.82,15,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.8,20,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.74,30,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.71,35,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.69,40,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.68,45,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.67,50,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2506,O=C1NC(C(=O)O)CS1,"InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)",pKa1,3.32,22,Mixed constant,E3bg,Approximate,M17,,,"thiazolidine-4-carboxylic acid, 2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2507,NS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C4H5N3O4S/c5-12(10,11)3-1-2(8)6-4(9)7-3/h1H,(H2,5,10,11)(H2,6,7,8,9)",pKa1,5.43,25,C=0.005,E3bg,Approximate,G45,,,"pyrimidine-4-sulfonamide, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2508,CCc1nc(=O)s[nH]1,"InChI=1S/C4H6N2OS/c1-2-3-5-4(7)8-6-3/h2H2,1H3,(H,5,6,7)",pKa1,6.89,25,"C=0.01, mixed constant",E3bg,Approximate,G30,,,"1,2,4-Thiadiazol-5(2H)-one, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2509,CC(=NO)C(=O)CCl,"InChI=1S/C4H6ClNO2/c1-3(6-8)4(7)2-5/h8H,2H2,1H3",pKa1,8.8,25,"C=0.0025-0.005, I=0.1(KNO3)",E,,U9,,,"2-Butanone, 1-chloro-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2510,CC(=NO)C(=O)CBr,"InChI=1S/C4H6BrNO2/c1-3(6-8)4(7)2-5/h8H,2H2,1H3",pKa1,8.75,25,"C=0.0025-0.005, I=0.1(KNO3)",E,,U9,,,"2-Butanone, 1-bromo-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2511,CC(=NO)C(=O)CI,"InChI=1S/C4H6INO2/c1-3(6-8)4(7)2-5/h8H,2H2,1H3",pKa1,8.78,25,"C=0.0025-0.005, I=0.1(KNO3)",E,,U9,,,"2-Butanone, 3-hydroxyimino-1-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2512,NC1=NC(C(=O)O)CS1,"InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)",pKaH1,2.03,25,"C=0.03, mixed constant",E3bg,Uncertain,G7,,,"2-Thiazoline-4-carboxylic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2512,NC1=NC(C(=O)O)CS1,"InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)",pKa1,8.48,25,"C=0.03, mixed constant",E3bg,Approximate,G7,,,"2-Thiazoline-4-carboxylic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant2512,NC1=NC(C(=O)O)CS1,"InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)",pKaH1,2.93,22,Mixed constants,E3bg,Approximate,M17,,,"2-Thiazoline-4-carboxylic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2512,NC1=NC(C(=O)O)CS1,"InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)",pKa1,8.36,22,Mixed constants,E3bg,Approximate,M17,,,"2-Thiazoline-4-carboxylic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2513,CCOC(=O)C(Cl)[N+](=O)[O-],"InChI=1S/C4H6ClNO4/c1-2-10-4(7)3(5)6(8)9/h3H,2H2,1H3",pKa1,4.16,25,I=0.06,O5,Approximate,A7,,,Ethyl-chloro-2-nitroacetate,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2514,CCOC(=O)C(F)[N+](=O)[O-],"InChI=1S/C4H6FNO4/c1-2-10-4(7)3(5)6(8)9/h3H,2H2,1H3",pKa1,6.28,25,I=0.06,O5,Approximate,A7,,,Ethyl-fluoro-2-nitroacetate,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2515,CC(Cl)(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6ClN3O6/c1-4(5,8(13)14)2-3(6(9)10)7(11)12/h3H,2H2,1H3",pKa1,2.32,20,,O5,Approximate,T58a,,,"butane, 2-chloro-2,4,4-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2516,CSC(=S)NCC(=O)O,"InChI=1S/C4H7NO2S2/c1-9-4(8)5-2-3(6)7/h2H2,1H3,(H,5,8)(H,6,7)",pKa1,3.19,25,"I=0.1(NaClO4), concentration constant",O2,Approximate,J9,,,"5-Thia-3-azahexanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2517,CC(=O)NCCS,"InChI=1S/C4H9NOS/c1-4(6)5-2-3-7/h7H,2-3H2,1H3,(H,5,6)",pKa1,9.92,25,C=0.00015 Heat of ionization=6.26 kcal/mol,O5,Approximate,I20,,,"acetamide, N-(2-mercaptoethyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2518,CCP(O)(=S)CC,"InChI=1S/C4H11OPS/c1-3-6(5,7)4-2/h3-4H2,1-2H3,(H,5,7)",pKa1,2.54,20,"C=0.0004-0.05, concentration constant",C2,Approximate,K6,,,Diethylphosphinothioic O-acid,['manual_no_smiles'],1,,serjeant,,A,, -serjeant2518,CCP(O)(=S)CC,"InChI=1S/C4H11OPS/c1-3-6(5,7)4-2/h3-4H2,1-2H3,(H,5,7)",pKa1,2.8,20,"C=0.005 in 7% ethanol, 99% thione tautomer",E3bg,Uncertain,K63,,,Diethylphosphinothioic O-acid,['manual_no_smiles'],1,,serjeant,,A,,7% ethanol -serjeant2519,CCCOP(C)(=S)S,"InChI=1S/C4H11OPS2/c1-3-4-5-6(2,7)8/h3-4H2,1-2H3,(H,7,8)",pKa1,1.74,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Very uncertain,K5,,,"o-Propyl, S-hydrogen methylphosphonodithioate-",['manual_no_smiles'],1,,serjeant,,A,,7% ethanol -serjeant2520,CCOP(O)(=S)CC,"InChI=1S/C4H11O2PS/c1-3-6-7(5,8)4-2/h3-4H2,1-2H3,(H,5,8)",pKa1,1.88,20,"C=0.005 in 7% ethanol, 86% thione tautomer",E3bg,Very uncertain,K6,,,O-Ethyl O-hydrogen ethylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,,7% ethanol -serjeant2521,CC(C)SP(C)(=O)O,"InChI=1S/C4H11O2PS/c1-4(2)8-7(3,5)6/h4H,1-3H3,(H,5,6)",pKa1,2.02,20,"C=0.005, mixed constant",E3bg,Uncertain,N28,,,S-Isopropyl hydrogen methylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2522,CCCOP(C)(O)=S,"InChI=1S/C4H11O2PS/c1-3-4-6-7(2,5)8/h3-4H2,1-2H3,(H,5,8)",pKa1,1.87,20,"C=0.005 in 7% ethanol, 85% thione tautomer",E3bg,Very uncertain,K6,,,O-Propyl O-Hydrogen methylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,,7% ethanol -serjeant2523,CCCSP(C)(=O)O,"InChI=1S/C4H11O2PS/c1-3-4-8-7(2,5)6/h3-4H2,1-2H3,(H,5,6)",pKa1,2.03,20,"C=0.005, mixed constant",E3bg,Uncertain,N28,,,S-Propyl hydrogen methylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2524,CCOP(=S)(S)OCC,"InChI=1S/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)",pKa1,1.62,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Very uncertain,K5,,,"O,O-Diethyl S-hydrogen phosphorodithioate","['OPSIN_name1', 'pubchem_name1']",2,,serjeant,,A,,7% ethanol -serjeant2525,CCCCSP(=O)(O)O,"InChI=1S/C4H11O3PS/c1-2-3-4-9-8(5,6)7/h2-4H2,1H3,(H2,5,6,7)",pKa1,1,25,"C=0.04, I=0.9, mixed constants -Compound is subject to hydrolysis",,Very uncertain,D42,,,S-Butyl dihydrogen phosphorothioate,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2525,CCCCSP(=O)(O)O,"InChI=1S/C4H11O3PS/c1-2-3-4-9-8(5,6)7/h2-4H2,1H3,(H2,5,6,7)",pKa2,5.5,25,"C=0.04, I=0.9, mixed constants -Compound is subject to hydrolysis",,Very uncertain,D42,,,S-Butyl dihydrogen phosphorothioate,['manual_inconsistent'],1,,serjeant,,A,25 (assumed), -serjeant2526,CCOP(=O)(S)OCC,"InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)",pKa1,1.49,20,"C=0.005 in 7% ethanol, 64% thiol tautomer",E3bg,Very uncertain,K6,,,"O,O-Diethyl S-hydrogen phosphorothioate",['manual_inconsistent'],1,,serjeant,,A,,7% ethanol -serjeant2527,CCOP(O)(=[Se])OCC,"InChI=1S/C4H11O3PSe/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)",pKa1,1.77,25,,E3ag,Uncertain,T54,,,"O,O-Diethyl hydrogen phosphoroselenoate","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2528,O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)",pKaH1,1.73,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,W21,,,"acetic acid, N,N-bis(phosphonomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2528,O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)",pKa1,2,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,W21,,,"acetic acid, N,N-bis(phosphonomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2528,O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)",pKa2,5.01,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"acetic acid, N,N-bis(phosphonomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2528,O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)",pKa3,6.37,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"acetic acid, N,N-bis(phosphonomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2528,O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)",pKa4,10.8,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"acetic acid, N,N-bis(phosphonomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2529,NCCCCP(=O)(O)O,"InChI=1S/C4H12NO3P/c5-3-1-2-4-9(6,7)8/h1-5H2,(H2,6,7,8)",pKaH1,2.55,not_stated,C=0.02,E3bg,Uncertain,C38,,,"butylphosphonic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2529,NCCCCP(=O)(O)O,"InChI=1S/C4H12NO3P/c5-3-1-2-4-9(6,7)8/h1-5H2,(H2,6,7,8)",pKa1,7.55,not_stated,C=0.02,E3bg,Uncertain,C38,,,"butylphosphonic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2529,NCCCCP(=O)(O)O,"InChI=1S/C4H12NO3P/c5-3-1-2-4-9(6,7)8/h1-5H2,(H2,6,7,8)",pKa2,10.9,not_stated,C=0.02,E3bg,Uncertain,C38,,,"butylphosphonic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2532,C1=CCC=C1,"InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2",pKa1,15,,,O5,Uncertain,W10a,,,Cyclopentadiene,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2533,O=c1c(O)c(O)c(=O)c1=O,InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H,pKa1,0.89,20,"I=1.0, mixed constant",O5,Approximate,A2,,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Croconic acid,serjeant,,A,, -serjeant2533,O=c1c(O)c(O)c(=O)c1=O,InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H,pKa2,3.06,20,"I=0.2 (KCl), mixed constant",E3bg,Approximate,A2,,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Croconic acid,serjeant,,A,20 (assumed), -serjeant2533,O=c1c(O)c(O)c(=O)c1=O,InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H,pKa1,0.32,25,"I=2.0(HCl-NaCl), concentration constants",O5,Uncertain,C14,,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Croconic acid,serjeant,,A,, -serjeant2533,O=c1c(O)c(O)c(=O)c1=O,InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H,pKa2,1.51,25,"I=2.0(HCl-NaCl), concentration constants",O5,Uncertain,C14,,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Croconic acid,serjeant,,A,, -serjeant2533,O=c1c(O)c(O)c(=O)c1=O,InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H,pKa1,0.6,25,I=0.1(NaCl),E3bg,Uncertain,C14,,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Croconic acid,serjeant,,A,25 (assumed), -serjeant2533,O=c1c(O)c(O)c(=O)c1=O,InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H,pKa2,1.8,25,I=0.1(NaCl),E3bg,Uncertain,C14,,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Croconic acid,serjeant,,A,25 (assumed), -serjeant2534,Cc1c(O)c(=O)c1=O,"InChI=1S/C5H4O3/c1-2-3(6)5(8)4(2)7/h6H,1H3",pKa1,0.24,,C=0.0003-0.0005,O6,Uncertain,P15,,,"cyclobutenedione, 3-hydroxy-4-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2535,O=C1C=CC(=O)C1,"InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2",pKa1,10.5,not stated,1% methanol,E3bg,Uncertain,G46,,,"4-Cyclopentene-1,3-dione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% methanol -serjeant2536b,C(\C=C\C#C)(=O)O,"InChI=1S/C5H4O2/c1-2-3-4-5(6)7/h1,3-4H,(H,6,7)/b4-3+",pKa1,3.75,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,2-Penten-4-ynoic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2537,O=C(O)c1ccco1,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.16,25,,E3bg,Approximate,L73,Thermodynamic quantities are derived from the results,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,2-Furoic acid,serjeant,,A,, -serjeant2537,O=C(O)c1ccco1,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.2,30,,E3bg,Approximate,L73,Thermodynamic quantities are derived from the results,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,2-Furoic acid,serjeant,,A,, -serjeant2537,O=C(O)c1ccco1,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.22,35,,E3bg,Approximate,L73,Thermodynamic quantities are derived from the results,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,2-Furoic acid,serjeant,,A,, -serjeant2537,O=C(O)c1ccco1,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.24,40,,E3bg,Approximate,L73,Thermodynamic quantities are derived from the results,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,2-Furoic acid,serjeant,,A,, -serjeant2537,O=C(O)c1ccco1,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.224,10,C=0.005,C1,Approximate,K35,Thermodynamic quantities are derived from the results,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,2-Furoic acid,serjeant,,A,, -serjeant2537,O=C(O)c1ccco1,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.272,25,C=0.005,C1,Approximate,K35,Thermodynamic quantities are derived from the results,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,2-Furoic acid,serjeant,,A,, -serjeant2537,O=C(O)c1ccco1,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.321,44,C=0.005,C1,Approximate,K35,Thermodynamic quantities are derived from the results,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,2-Furoic acid,serjeant,,A,, -serjeant2537,O=C(O)c1ccco1,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,2.98,25,"I=0.1(NaClO4), concentration constant",E3ag,Uncertain,R45,,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,2-Furoic acid,serjeant,,A,, -serjeant2537,O=C(O)c1ccco1,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.2,25,"I=0.1(NaClO4), concentration constant",E3ag,Uncertain,R45,,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,2-Furoic acid,serjeant,,A,25 (assumed), -serjeant2538,O=c1ccocc1O,"InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H",pKaH1,-1.28,25,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,C47,,,"4H-Pyran-4-one, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6,Pyromeconic acid,serjeant,,AH,,H2SO4 -serjeant2538,O=c1ccocc1O,"InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H",pKa1,7.99,25,I=0.50 to 0.01(NaCl),E3bg,Approximate,R4,,,"4H-Pyran-4-one, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6,Pyromeconic acid,serjeant,,A,, -serjeant2538,O=c1ccocc1O,"InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H",pKa1,7.91,24,I=0.13,E3bg,Approximate,T60,,,"4H-Pyran-4-one, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6,Pyromeconic acid,serjeant,,A,, -serjeant2539,O=c1c(O)cocc1O,"InChI=1S/C5H4O4/c6-3-1-9-2-4(7)5(3)8/h1-2,6-7H",pKa1,7.68,24,I=0.12,E3bg,Approximate,T60,,,"4H-Pyran-4-one, 3,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2539,O=c1c(O)cocc1O,"InChI=1S/C5H4O4/c6-3-1-9-2-4(7)5(3)8/h1-2,6-7H",pKa2,10.54,24,I=0.13,E3bg,Approximate,T60,,,"4H-Pyran-4-one, 3,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2540,c1ncc2[nH]cnc2n1,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",pKa1,8.98,20,I=0.1,O5,Uncertain,L34,Thermodynamic quantities are derived from the results,,Purine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2540,c1ncc2[nH]cnc2n1,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",pKa1,8.72,30,I=0.1,O5,Uncertain,L34,Thermodynamic quantities are derived from the results,,Purine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2540,c1ncc2[nH]cnc2n1,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",pKa1,8.5,40,I=0.1,O5,Uncertain,L34,Thermodynamic quantities are derived from the results,,Purine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2540,c1ncc2[nH]cnc2n1,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",pKa1,8.35,50,I=0.1,O5,Uncertain,L34,Thermodynamic quantities are derived from the results,,Purine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.87,20,I=0.005,E3bg,Approximate,L34,Thermodynamic quantities are derived from the results,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,A,, -serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.7,30,I=0.005,E3bg,Approximate,L34,Thermodynamic quantities are derived from the results,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,A,, -serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.45,40,I=0.005,E3bg,Approximate,L34,Thermodynamic quantities are derived from the results,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,A,, -serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.21,50,I=0.005,E3bg,Approximate,L34,Thermodynamic quantities are derived from the results,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,A,, -serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.22,20,"C=0.003, I=0.006-0.012",E3bg,Approximate,L35,Thermodynamic quantities are derived from the results,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,AH,, -serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.96,20,"C=0.003, I=0.006-0.012",E3bg,Approximate,L35,Thermodynamic quantities are derived from the results,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,A,, -serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.12,30,mixed constants,E3bg,Approximate,L35,Thermodynamic quantities are derived from the results,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,AH,, -serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.67,30,mixed constants,E3bg,Approximate,L35,Thermodynamic quantities are derived from the results,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,A,, -serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.06,40,mixed constants,E3bg,Approximate,L35,Thermodynamic quantities are derived from the results,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,AH,, -serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.49,40,mixed constants,E3bg,Approximate,L35,Thermodynamic quantities are derived from the results,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,A,, -serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,3.7,20,I=1.0(NaNO3),E3bg,Uncertain,F19,,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,AH,, -serjeant2542,O=C1CCC=C1O,"InChI=1S/C5H6O2/c6-4-2-1-3-5(4)7/h2,6H,1,3H2",pKa1,9.14,20,100% enol form,E3bh,Approximate,S52,,,"2-Cyclopentenone, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2543,OCc1ccco1,"InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2",pKa1,9.55,,,C1,,B22,,,"methanol, 2-furyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Furfuryl alcohol,serjeant,,A,, -serjeant2544,CCC#CC(=O)O,"InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2H2,1H3,(H,6,7)",pKa1,2.61,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,2-Pentynoic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2545,CC#CCC(=O)O,"InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h4H2,1H3,(H,6,7)",pKa1,3.59,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,3-Pentynoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2546,C#CCCC(=O)O,"InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h1H,3-4H2,(H,6,7)",pKa1,4.2,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,4-Pentynoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2547,CC1=C(O)C(=O)OC1,"InChI=1S/C5H6O3/c1-3-2-8-5(7)4(3)6/h6H,2H2,1H3",pKa1,7.77,20,100% enol,E3bh,Approximate,S52,,,"furan-2(5H)-one, 3-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2548,CC1=C(O)COC1=O,"InChI=1S/C5H6O3/c1-3-4(6)2-8-5(3)7/h6H,2H2,1H3",pKa1,4.15,25,Conditions not stated,C,Reliable,B49,,,"furan-2(5H)-one, 4-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,Tetronic acid 3-methyl,serjeant,,A,, -serjeant2548,CC1=C(O)COC1=O,"InChI=1S/C5H6O3/c1-3-4(6)2-8-5(3)7/h6H,2H2,1H3",pKa1,3.6,,Conditions not stated,,Uncertain,C45,,,"furan-2(5H)-one, 4-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,Tetronic acid 3-methyl,serjeant,,A,, -serjeant2549,CC(=O)/C=C/C(=O)O,"InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2+",pKa1,3.24,25,,,Uncertain,S11,,,"2-Pentenoic acid, 4-oxo-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa1,3.629,25,"I=1.0(NaClO4) values extrapolated to C=0, concentration constants -*Reference E3bg salt half cell Ag;AgCl I NaCl (C=0.01), NaClO4(C=0.99)|| bridge:- 1.00M NaClO4","E3bg, R3d",Reliable,S31,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, -serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa2,4.998,25,"I=1.0(NaClO4) values extrapolated to C=0, concentration constants -*Reference E3bg salt half cell Ag;AgCl I NaCl (C=0.01), NaClO4(C=0.99)|| bridge:- 1.00M NaClO4","E3bg, R3d",Reliable,S31,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, -serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa1,3.61,31,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,R11,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, -serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa2,5.08,31,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,R11,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, -serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa1,3.68,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,Y12,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, -serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa2,5.14,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,Y12,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, -serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa1,4.05,10,"I=0.1(NaClO4), concentration constants","E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, -serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa2,5.4,10,"I=0.1(NaClO4), concentration constants","E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, -serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa1,3.95,18,Equation derived for variation with temperature,"E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, -serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa2,5.54,18,Equation derived for variation with temperature,"E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, -serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa1,3.92,28.4,Equation derived for variation with temperature,"E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, -serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa2,5.73,28.4,Equation derived for variation with temperature,"E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, -serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa1,3.87,36.4,Equation derived for variation with temperature,"E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, -serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa2,5.82,36.4,Equation derived for variation with temperature,"E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, -serjeant2551a,C/C(=C/C(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-",pKa1,2.2,25,"I=0.1(NaClO4), concentration constant",E3bg,Uncertain,Y12,,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Citraconic acid,serjeant,,A,, -serjeant2551a,C/C(=C/C(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-",pKa2,5.6,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,Y12,,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Citraconic acid,serjeant,,A,25 (assumed), -serjeant2551a,C/C(=C/C(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-",pKa1,2.8,20,pk1 was corrected for the acid - anhydride equilibrium,E3bg,Uncertain,E1,,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Citraconic acid,serjeant,,A,, -serjeant2551a,C/C(=C/C(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-",pKa2,6.1,20,pk1 was corrected for the acid - anhydride equilibrium,E3bg,Uncertain,E1,,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Citraconic acid,serjeant,,A,, -serjeant2551a,C/C(=C/C(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-",pKa1,2.55,30,pk1 was corrected for the acid - anhydride equilibrium,O5,Uncertain,S60,,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Citraconic acid,serjeant,,A,, -serjeant2551a,C/C(=C/C(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-",pKa2,6.3,30,pk1 was corrected for the acid - anhydride equilibrium,O5,Uncertain,S60,,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Citraconic acid,serjeant,,A,, -serjeant2552a,[C@@H]1([C@H](C1)C(=O)O)C(=O)O,"InChI=1S/C5H6O4/c6-4(7)2-1-3(2)5(8)9/h2-3H,1H2,(H,6,7)(H,8,9)/t2-,3+",pKa1,3.56,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2552a,[C@@H]1([C@H](C1)C(=O)O)C(=O)O,"InChI=1S/C5H6O4/c6-4(7)2-1-3(2)5(8)9/h2-3H,1H2,(H,6,7)(H,8,9)/t2-,3+",pKa2,6.65,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2552b,[C@@H]1([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C5H6O4/c6-4(7)2-1-3(2)5(8)9/h2-3H,1H2,(H,6,7)(H,8,9)/t2-,3-/m1/s1",pKa1,3.8,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), -serjeant2552b,[C@@H]1([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C5H6O4/c6-4(7)2-1-3(2)5(8)9/h2-3H,1H2,(H,6,7)(H,8,9)/t2-,3-/m1/s1",pKa2,5.08,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), -serjeant2553,O=C(O)C1CCOC1=O,"InChI=1S/C5H6O4/c6-4(7)3-1-2-9-5(3)8/h3H,1-2H2,(H,6,7)",pKa1,3.75,20,C=0.001-0.002,E3bg,Approximate,I4,,,"ixolane-3-carboxylic acid, 2-oxo-","['chemaxon_nickname1', 'manual_only_one']",2,"Tetrahydrofuran-3-carboxylic acid, 2-oxo",serjeant,,A,, -serjeant2554,Cn1cnc2nn[nH]c2c1=N,"InChI=1S/C5H6N6/c1-11-2-7-5-3(4(11)6)8-10-9-5/h2,6H,1H3,(H,8,9,10)",pKaH1,3.25,20,"C=0.0001, I=0.01, mixed constants",O5,Approximate,A21,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-imine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2554,Cn1cnc2nn[nH]c2c1=N,"InChI=1S/C5H6N6/c1-11-2-7-5-3(4(11)6)8-10-9-5/h2,6H,1H3,(H,8,9,10)",pKa1,9.12,20,"C=0.0001, I=0.01, mixed constants",O5,Approximate,A21,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-imine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2555,O=C1CCCC1,InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2,pK(enol),11.8,25,,KIN,Uncertain,B55,,,Cyclopentanone,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant2555,O=C1CCCC1,InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2,pK(keto),16.7,25,,KIN,Uncertain,B55,,,Cyclopentanone,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant2556,CC(C)=CC(=O)O,"InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)",pKa1,5.12,25,C=0.01,E3bg,Approximate,B112,,,"2-Butenoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2557a,C[C@@H]1[C@@H](C1)C(=O)O,"InChI=1S/C5H8O2/c1-3-2-4(3)5(6)7/h3-4H,2H2,1H3,(H,6,7)/t3-,4+/m0/s1",pKa1,5.02,25,,E3bg,Approximate,M12,,,"cyclopropanecarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2557b,C[C@H]1[C@@H](C1)C(=O)O,"InChI=1S/C5H8O2/c1-3-2-4(3)5(6)7/h3-4H,2H2,1H3,(H,6,7)/t3-,4-/m1/s1",pKa1,5,25,,E3bg,Approximate,M12,,,"cyclopropanecarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,9.1,10,"I=1.0(KCl), concentration constant",E3bg,Approximate,I31,Thermodynamic quantities are derived from the results, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, -serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,9.02,20,"I=1.0(KCl), concentration constant",E3bg,Approximate,I31,Thermodynamic quantities are derived from the results, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, -serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.94,30,"I=1.0(KCl), concentration constant",E3bg,Approximate,I31,Thermodynamic quantities are derived from the results, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, -serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.86,40,"I=1.0(KCl), concentration constant",E3bg,Approximate,I31,Thermodynamic quantities are derived from the results, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, -serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,9.09,15,"I=1.0(KCl), concentration constant",E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, -serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,9.03,25,"I=1.0(KCl), concentration constant",E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, -serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.97,35,"I=1.0(KCl), concentration constant",E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, -serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.91,45,"I=1.0(KCl), concentration constant",E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, -serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,9.17,5,"C=0.00005, 0.5-1.0% ethanol, mixed constant",O5,Approximate,C4,, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,,0.5-1.0% ethanol -serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,9.01,25,"C=0.00005, 0.5-1.0% ethanol, mixed constant",,,C5,, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,,0.5-1.0% ethanol -serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.89,45,"C=0.00005, 0.5-1.0% ethanol, mixed constant",,,C5,, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,,0.5-1.0% ethanol -serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1(enol),8.24,25,Calculated using absorbance data,,Uncertain,C5,, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, -serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1(keto),8.93,25,Calculated using absorbance data,,Uncertain,C5,, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, -serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.76,20,I=0.03,E3bg,Approximate,B47,, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, -serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.78,30,I=0.03,O2,Approximate,B47,, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, -serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.84,20,"C=0.00002, I=0.1(NaClO4)",O5,Approximate,K49,, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, -serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.88,25,"I=1.0(KCl), concentration constant",E3bg,Approximate,S20,, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, -serjeant2559a,C(\C=C/CC)(=O)O,"InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3-",pKa1,4.7,25,,E3bg,Approximate,M12,,,2-Pentenoic acid,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2559b,C(\C=C\CC)(=O)O,"InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+",pKa1,4.74,25,,E3bg,Approximate,M12,,,2-Pentenoic acid,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2560,CC(C=O)CC(=O)O,"InChI=1S/C5H8O3/c1-4(3-6)2-5(7)8/h3-4H,2H2,1H3,(H,7,8)",pKa1,5.02,,,E,,P68,,,"butanoic acid, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2561,COC(=O)CC(C)=O,"InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3",pKa1,10.72,20.8,,E3bg,Uncertain,R53,,,Methyl 3-oxobutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2562,CC(=O)CCC(=O)O,"InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)",pKa1,4.6,25,,E3bg,Uncertain,C57,,,"pentanoic acid, 4-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2563,CCOC(=O)CC(=O)O,"InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,3.23,7,Mixed constant,E3bg,Uncertain,L33,,,"acetic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ethyl hydrogen malonate,serjeant,,A,, -serjeant2563,CCOC(=O)CC(=O)O,"InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,3.25,25,Mixed constant,E3bg,Uncertain,L33,,,"acetic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ethyl hydrogen malonate,serjeant,,A,, -serjeant2563,CCOC(=O)CC(=O)O,"InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,3.31,37,Mixed constant,E3bg,Uncertain,L33,,,"acetic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ethyl hydrogen malonate,serjeant,,A,, -serjeant2563,CCOC(=O)CC(=O)O,"InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,3.45,25,Mixed constant,E3bg,Approximate,G23,,,"acetic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ethyl hydrogen malonate,serjeant,,A,, -serjeant2563,CCOC(=O)CC(=O)O,"InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,3.9,25,Mixed constant,E3bg,Approximate,G23,,,"acetic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ethyl hydrogen malonate,serjeant,,A,,D2O -serjeant2564,CC(CC(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa1,3.88,25,I=0.1(NaClO4),E3ag,Uncertain,R46,,,"butanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2564,CC(CC(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa2,5.35,25,I=0.1(NaClO4),E3ag,Uncertain,R46,,,"butanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2564,CC(CC(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa1,4,25,I=0.1(NaClO4),E3ag,Uncertain,R46,,,"butanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant2564,CC(CC(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa2,5.79,25,I=0.1(NaClO4),E3ag,Uncertain,R46,,,"butanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant2565,O=C(O)CCCC(=O)O,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa1,4.35,25,"C=0.005, I=0.005","O3, R3d",Approximate,J19,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glutaric acid,serjeant,,A,, -serjeant2565,O=C(O)CCCC(=O)O,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa2,5.4,25,"C=0.005, I=0.005","O3, R3d",Approximate,J19,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glutaric acid,serjeant,,A,, -serjeant2565,O=C(O)CCCC(=O)O,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa1,4.3,20,C=0.005,"E3bg, R3a",Approximate,D43,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glutaric acid,serjeant,,A,, -serjeant2565,O=C(O)CCCC(=O)O,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa2,5.65,20,C=0.005,"E3bg, R3a",Approximate,D43,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glutaric acid,serjeant,,A,, -serjeant2565,O=C(O)CCCC(=O)O,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa1,4.42,25,C=0.00125,"E3bg, R3c",Approximate,B146,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glutaric acid,serjeant,,A,, -serjeant2565,O=C(O)CCCC(=O)O,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa2,5.44,25,C=0.00125,"E3bg, R3c",Approximate,B146,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glutaric acid,serjeant,,A,, -serjeant2565,O=C(O)CCCC(=O)O,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa1,4.14,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S134,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glutaric acid,serjeant,,A,, -serjeant2565,O=C(O)CCCC(=O)O,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa2,5.01,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S134,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glutaric acid,serjeant,,A,, -serjeant2565,O=C(O)CCCC(=O)O,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa1,4.09,25,"C=0.02, I=0.5(LiClO4)",E3bg,Approximate,D33,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glutaric acid,serjeant,,A,, -serjeant2565,O=C(O)CCCC(=O)O,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa2,4.84,25,"C=0.02, I=0.5(LiClO4)",E3bg,Approximate,D33,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glutaric acid,serjeant,,A,, -serjeant2566,CC(C)(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)",pKa2,5.44,25,I=mixed constant,E3bg,Approximate,S18,,,"propanedioic acid, dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2566,CC(C)(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)",pKa1,3.03,25,I=mixed constant,E3bg,Uncertain,L33,,,"propanedioic acid, dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2566,CC(C)(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)",pKa2,5.73,25,I=mixed constant,E3bg,Uncertain,L33,,,"propanedioic acid, dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2566,CC(C)(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)",pKa1,3.06,37,I=mixed constant,E3bg,Uncertain,L33,,,"propanedioic acid, dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2566,CC(C)(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)",pKa2,5.8,37,I=mixed constant,E3bg,Uncertain,L33,,,"propanedioic acid, dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2567,CCC(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa1,2.96,25,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2567,CCC(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa2,5.81,25,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2567,CCC(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa1,3.46,62,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O -serjeant2567,CCC(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa2,6.28,62,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O -serjeant2567,CCC(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa1,2.99,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2567,CCC(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa2,5.83,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2568,CC(OCC(=O)O)C(=O)O,"InChI=1S/C5H8O5/c1-3(5(8)9)10-2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa1,3.03,25,,E3ag,Approximate,S92,,,"3-Oxapentanedioic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2568,CC(OCC(=O)O)C(=O)O,"InChI=1S/C5H8O5/c1-3(5(8)9)10-2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa2,4.58,25,,E3ag,Approximate,S92,,,"3-Oxapentanedioic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2569,O=C(O)C(O)C(O)C(O)C(=O)O,"InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)",pKa1,3.08,20,"C=0.005, concentration constants",E3bg,Uncertain,D13,,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Xylotrihydroxyglutaric acid,serjeant,,A,, -serjeant2569,O=C(O)C(O)C(O)C(O)C(=O)O,"InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)",pKa2,4.21,20,"C=0.005, concentration constants",E3bg,Uncertain,D13,,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Xylotrihydroxyglutaric acid,serjeant,,A,, -serjeant2569,O=C(O)C(O)C(O)C(O)C(=O)O,"InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)",pKa1,3.29,25,"C=0.005, concentration constants",,,G47,,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Xylotrihydroxyglutaric acid,serjeant,,A,, -serjeant2569,O=C(O)C(O)C(O)C(O)C(=O)O,"InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)",pKa2,4.52,25,"C=0.005, concentration constants",,,G47,,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Xylotrihydroxyglutaric acid,serjeant,,A,, -serjeant2569,O=C(O)C(O)C(O)C(O)C(=O)O,"InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)",pKa1,3.07,23,"C=0.005, I=0.2(KCl)","E3bg, R3d",Uncertain,D15,,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Xylotrihydroxyglutaric acid,serjeant,,A,23-25, -serjeant2569,O=C(O)C(O)C(O)C(O)C(=O)O,"InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)",pKa2,3.94,23,"C=0.005, I=0.2(KCl)","E3bg, R3d",Uncertain,D15,,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Xylotrihydroxyglutaric acid,serjeant,,A,23-25, -serjeant2570,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,6.02,25,"I=0.1 (KCl), concentration constants",E3bg,Approximate,D47,,,"ethylamine, 2-(4'-imidazolyl)-",['manual_inconsistent'],1,Histamine,serjeant,,AH,, -serjeant2570,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,9.7,25,"I=0.1 (KCl), concentration constants",E3bg,Approximate,D47,,,"ethylamine, 2-(4'-imidazolyl)-",['manual_inconsistent'],1,Histamine,serjeant,,AH,, -serjeant2570,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,6.12,25,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,,"ethylamine, 2-(4'-imidazolyl)-",['manual_inconsistent'],1,Histamine,serjeant,,AH,, -serjeant2570,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,9.88,25,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,,"ethylamine, 2-(4'-imidazolyl)-",['manual_inconsistent'],1,Histamine,serjeant,,AH,, -serjeant2570,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,5.86,35,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,,"ethylamine, 2-(4'-imidazolyl)-",['manual_inconsistent'],1,Histamine,serjeant,,AH,, -serjeant2570,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,9.52,35,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,,"ethylamine, 2-(4'-imidazolyl)-",['manual_inconsistent'],1,Histamine,serjeant,,AH,, -serjeant2570,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,5.65,45,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,,"ethylamine, 2-(4'-imidazolyl)-",['manual_inconsistent'],1,Histamine,serjeant,,AH,, -serjeant2570,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,9.2,45,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,,"ethylamine, 2-(4'-imidazolyl)-",['manual_inconsistent'],1,Histamine,serjeant,,AH,, -serjeant2571,CCC(C)C(=O)O,"InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)",pKa1,4.761,25,,E3bg,Approximate,C54,,,"butanoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2572,CCCCC(=O)O,"InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)",pKa1,4.763,10,,E3bg,Approximate,C54,,,Pentanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2572,CCCCC(=O)O,"InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)",pKa1,4.861,40,,E3bg,Approximate,C54,,,Pentanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2572,CCCCC(=O)O,"InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)",pKa1,4.8,25,,E3bg,Uncertain,C57,,,Pentanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2573,CC(C)(C)C(=O)O,"InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)",pKa1,5.04,25,"C=0.004-0.01, mixed constant",C1,Approximate,S120,,,"propanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pivalic acid,serjeant,,A,, -serjeant2573,CC(C)(C)C(=O)O,"InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)",pKa1,5.032,25,"C=0.004-0.01, mixed constant",E3bg,Approximate,W29,,,"propanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pivalic acid,serjeant,,A,, -serjeant2573,CC(C)(C)C(=O)O,"InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)",pKa1,5.03,25,I<0.07,O3,Approximate,B51,,,"propanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pivalic acid,serjeant,,A,,D2O -serjeant2573,CC(C)(C)C(=O)O,"InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)",pKa1,5.52,25,Based on for acetic acid in pK=5.28,O3,Approximate,B51,,,"propanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pivalic acid,serjeant,,A,25 (assumed),D2O -serjeant2573,CC(C)(C)C(=O)O,"InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)",pK(d9),5.05,25,"C=0.004-0.01, mixed constant. Propanoic acid, 2,2-dimethyl-2,3-d",C1,Approximate,S120,,,"propanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pivalic acid,serjeant,,other,, -serjeant2574,CCC(C)(O)C(=O)O,"InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)",pKa1,3.73,25,"I=0.1(KNO3) extrapolated to C=0, concentration constant. -Variation of Kc with C given by K_C=(1.86-2.4c)x10^-4 up to C=0.03 at I=0.1",E3bg,Approximate,P76,,,"butanoic acid, 2-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2575,CCCC(O)C(=O)O,"InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)",pKa1,3.59,25,"I=1.0(NaClO4), extrapolated to C=0, concentration constant",E3bg,Approximate,G35,,,"pentanoic acid, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2576,CC(CO)(CO)C(=O)O,"InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)",pKa1,4.39,25,I=0.1(NaClO4),E3ag,Uncertain,R47,,,"propanoic acid, 2,2-bis(hydroxymethyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2576,CC(CO)(CO)C(=O)O,"InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)",pKa1,4.61,25,I=0.1(NaClO4),E3ag,Uncertain,R47,,,"propanoic acid, 2,2-bis(hydroxymethyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), -serjeant2577,O=CC[C@H](O)[C@H](O)CO,"InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1",pKa1,12.98,10,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,"ribose, 2-deoxy-","['OPSIN_name1', 'pubchem_name1']",2,,serjeant,,A,, -serjeant2577,O=CC[C@H](O)[C@H](O)CO,"InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1",pKa1,12.61,25,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,"ribose, 2-deoxy-","['OPSIN_name1', 'pubchem_name1']",2,,serjeant,,A,, -serjeant2577,O=CC[C@H](O)[C@H](O)CO,"InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1",pKa1,12.67,25,C=0.01,CAL,Approximate,I34,Thermodynamic quantities are also given,,"ribose, 2-deoxy-","['OPSIN_name1', 'pubchem_name1']",2,,serjeant,,A,, -serjeant2578,O=C[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1",pKa1,12.79,10,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Arabinose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2578,O=C[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1",pKa1,12.34,25,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Arabinose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2578,O=C[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1",pKa1,12.54,25,C=0.01,CAL,Approximate,I34,Thermodynamic quantities are also given,,Arabinose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2579,O=C[C@H](O)[C@H](O)[C@@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1",pKa1,12.11,25,,CAL,Approximate,T34,Thermodynamic quantities are given,,Lyxose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2579,O=C[C@H](O)[C@H](O)[C@@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1",pKa1,12.48,10,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Lyxose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2579,O=C[C@H](O)[C@H](O)[C@@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1",pKa1,12.11,25,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Lyxose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2580,O=C[C@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1",pKa1,12.22,25,,CAL,Approximate,I34,Thermodynamic quantities are also given,,Ribose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2580,O=C[C@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1",pKa1,12.54,10,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Ribose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2580,O=C[C@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1",pKa1,12.11,25,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Ribose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2581,O=C[C@H](O)[C@@H](O)[C@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1",pKa1,12.29,25,,CAL,Approximate,I34,Thermodynamic quantities are also given,,Xylose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2581,O=C[C@H](O)[C@@H](O)[C@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1",pKa1,12.61,10,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Xylose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2581,O=C[C@H](O)[C@@H](O)[C@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1",pKa1,12.15,25,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Xylose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2582,OCC(CO)(CO)CO,"InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2",pKa1,14.1,,,C3,,L63,,,"1,3-Propanediol, 2,2-bis(hydroxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pentaerythritol,serjeant,,A,, -serjeant2583,CCC(C)(C)S,"InChI=1S/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3",pKa1,11.3,25,1% ethanol,O5,Uncertain,K57,,,"1-Propanethiol, 1,1-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant2584,O=c1ncnc2[nH]ncnc1-2,"InChI=1S/C5H3N5O/c11-5-3-4(7-1-8-5)10-9-2-6-3/h1-2H,(H,7,8,10,11)",pKa1,6.59,20,"C<0.001, I=0.01, mixed constant",O5,Approximate,B141,,,"Pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2586,O=C(O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-],"InChI=1S/C5H3N3O6/c9-3-2(8(13)14)1(4(10)11)6-5(12)7-3/h(H,10,11)(H2,6,7,9,12)",pKa1,<1.5,25,C=0.0023,E3bg,Uncertain,T63,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-5-nitro-2,6-dioxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2586,O=C(O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-],"InChI=1S/C5H3N3O6/c9-3-2(8(13)14)1(4(10)11)6-5(12)7-3/h(H,10,11)(H2,6,7,9,12)",pKa2,4.94,25,C=0.0023,E3bg,Approximate,T63,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-5-nitro-2,6-dioxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), -serjeant2588,O=c1[nH]c2cncnc2[nH]1,"InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)",pKa1,7.9,,Conditions not stated,O5,Uncertain,L42,,,Purin-8(7H)-one,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2588,O=c1[nH]c2cncnc2[nH]1,"InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)",pKa2,13.5,,Conditions not stated,O5,Uncertain,L42,,,Purin-8(7H)-one,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2590,COC(=O)C(C#N)C#N,"InChI=1S/C5H4N2O2/c1-9-5(8)4(2-6)3-7/h4H,1H3",pKa1,-2.8,25,,O6,Uncertain,B118,Thermodynamic quantities are also given,,"Methyl 2,2-dicyanoacetate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa1,7.53,25,Conditions not stated,E3bg,Approximate,C52,Thermodynamic quantities are also given,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Xanthine,serjeant,,A,, -serjeant2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa2,12.36,10,Conditions not stated,CAL,Approximate,C52,Thermodynamic quantities are also given,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Xanthine,serjeant,,A,, -serjeant2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa2,11.84,25,Conditions not stated,CAL,Approximate,C52,Thermodynamic quantities are also given,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Xanthine,serjeant,,A,, -serjeant2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa2,11.51,40,Conditions not stated,CAL,Approximate,C52,Thermodynamic quantities are also given,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Xanthine,serjeant,,A,, -serjeant2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa1,7.44,20,C=0.001,E3bg,Approximate,A32,,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Xanthine,serjeant,,A,, -serjeant2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa1,7.7,20,C=0.001,E3bg/O5,Uncertain,P55,,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Xanthine,serjeant,,A,, -serjeant2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa2,11.94,20,C=0.001,E3bg/O5,Uncertain,P55,,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Xanthine,serjeant,,A,, -serjeant2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa1,7.5,,Conditions not stated,O5,Uncertain,L39,,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Xanthine,serjeant,,A,, -serjeant2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa2,11,,Conditions not stated,O5,Uncertain,L39,,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Xanthine,serjeant,,A,, -serjeant2592,O=c1nc2[nH]c(=O)[nH]cc-2[nH]1,"InChI=1S/C5H4N4O2/c10-4-6-1-2-3(8-4)9-5(11)7-2/h1H,(H3,6,7,8,9,10,11)",pKa1,7.45,20,,O5,Uncertain,A23,,,"Purine-2,8(1H,7H)-dione","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2594,O=C(O)c1cccs1,"InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.49,25,C=0.01,E3bg,Approximate,O28,,,2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2594,O=C(O)c1cccs1,"InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.53,30,C=0.01,E3bg,Approximate,L73,Thermodynamic quantities are derived from the results,,2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2594,O=C(O)c1cccs1,"InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.55,35,C=0.01,E3bg,Approximate,L73,Thermodynamic quantities are derived from the results,,2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2594,O=C(O)c1cccs1,"InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.56,40,C=0.01,E3bg,Approximate,L73,Thermodynamic quantities are derived from the results,,2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2594,O=C(O)c1cccs1,"InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.54,25,C=0.01,E3ag,Uncertain,R45,,,2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2594,O=C(O)c1cccs1,"InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.53,25,"C=0.005, mixed constant. Value in mixed solvent also given",E3bg,Approximate,B188,,,2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2594,O=C(O)c1cccs1,"InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.49,25,"C=0.005, mixed constant. Value in mixed solvent also given",,Uncertain,I3,,,2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2595,O=C(O)c1ccc[se]1,"InChI=1S/C5H4O2Se/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.6,25,,,,S99,,,Selenofuran-2-carboxylic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2596,O=C(O)c1cc[nH]c(=O)n1,"InChI=1S/C5H4N2O3/c8-4(9)3-1-2-6-5(10)7-3/h1-2H,(H,8,9)(H,6,7,10)",pKa1,2.8,not_stated,C=0.01,E3bg,Uncertain,C58,,,"4-Pyrimidinecarboxylic acid 1,2-dihydro-2-oxo-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant2596,O=C(O)c1cc[nH]c(=O)n1,"InChI=1S/C5H4N2O3/c8-4(9)3-1-2-6-5(10)7-3/h1-2H,(H,8,9)(H,6,7,10)",pKa2,8.4,not_stated,C=0.01,E3bg,Uncertain,C58,,,"4-Pyrimidinecarboxylic acid 1,2-dihydro-2-oxo-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant2599,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",pKaH1,2.07,25,"C=0.002, I=0.1(KCl), mixed constant",E3bg,Uncertain,T63,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Orotic acid,serjeant,,AH,, -serjeant2599,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",pKa1,9.45,25,"C=0.002, I=0.1(KCl), mixed constant",E3bg,Approximate,T63,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Orotic acid,serjeant,,A,25 (assumed), -serjeant2599,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",pKaH1,1.8,25,"C=0.002, I=0.1(KCl), mixed constant",E3bg,Uncertain,W45,Thermodynamic quantities are also given,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Orotic acid,serjeant,,AH,, -serjeant2599,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",pKa1,9.55,25,"C=0.002, I=0.1(KCl), mixed constant",E3bg,Uncertain,W45,Thermodynamic quantities are also given,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Orotic acid,serjeant,,A,, -serjeant2599,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",pKaH1,2.4,not_stated,C=0.01,E3bg,Uncertain,C58,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Orotic acid,serjeant,,AH,, -serjeant2599,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",pKa1,9.45,not_stated,C=0.01,E3bg,Uncertain,C58,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Orotic acid,serjeant,,A,, -serjeant2600,O=C(O)c1c[nH]c(=O)[nH]c1=O,"InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",pKa1,4.16,25,"C=0.002, I=0.1(KCl), mixed constants",E3bg,Approximate,T63,,,"5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-2,4-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2600,O=C(O)c1c[nH]c(=O)[nH]c1=O,"InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",pKa2,8.89,25,"C=0.002, I=0.1(KCl), mixed constants",E3bg,Approximate,T63,,,"5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-2,4-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2601,O=C(O)c1cc([N+](=O)[O-])c[nH]1,"InChI=1S/C5H4N2O4/c8-5(9)4-1-3(2-6-4)7(10)11/h1-2,6H,(H,8,9)",pKa1,3.37,25,C=0.01,E3bg,Approximate,F43,,,"2-Pyrrolecarboxylic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2602,O=C(O)c1ccc([N+](=O)[O-])[nH]1,"InChI=1S/C5H4N2O4/c8-5(9)3-1-2-4(6-3)7(10)11/h1-2,6H,(H,8,9)",pKa1,3.22,25,C=0.01,E3bg,Approximate,F43,,,"2-Pyrrolecarboxylic acid, 5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2603,S=c1[nH]cnc2nc[nH]c12,"InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",pKa1,7.77,20,"C=0.0015 -Conditions not stated",E3bg,Approximate,A23,,,Purine-6(1H)-thione,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2603,S=c1[nH]cnc2nc[nH]c12,"InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",pKa2,10.84,20,"C=0.0015 -Conditions not stated",E3bg,Approximate,A23,,,Purine-6(1H)-thione,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2603,S=c1[nH]cnc2nc[nH]c12,"InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",pKa1,7.5,,"C=0.0015 -Conditions not stated",O5,Uncertain,B66,,,Purine-6(1H)-thione,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2604,S=c1nc2nc[nH]cc-2[nH]1,"InChI=1S/C5H4N4S/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)",pKaH1,6.64,20,C=0.0025,E3bg,Approximate,A23,,,Purine-8(1H)-thione,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, -serjeant2604,S=c1nc2nc[nH]cc-2[nH]1,"InChI=1S/C5H4N4S/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)",pKa1,11.16,20,C=0.0025,E3bg,Uncertain,A23,,,Purine-8(1H)-thione,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,20 (assumed), -serjeant2605,S=c1ncnc2[nH][nH]cc1-2,"InChI=1S/C5H4N4S/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)",pKaH1,-0.66,20,"C<0.001, I=0.01, mixed constant",O6,Uncertain,B134,,,"1H-Pyrazolo[3,4-d]pyrimidine-4(2H)-thione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2605,S=c1ncnc2[nH][nH]cc1-2,"InChI=1S/C5H4N4S/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)",pKa1,8.34,20,"C<0.001, I=0.01, mixed constant",O5,Uncertain,B134,,,"1H-Pyrazolo[3,4-d]pyrimidine-4(2H)-thione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2605,S=c1ncnc2[nH][nH]cc1-2,"InChI=1S/C5H4N4S/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)",pKa2,11.65,20,"C<0.001, I=0.01, mixed constant",O5,Approximate,B134,,,"1H-Pyrazolo[3,4-d]pyrimidine-4(2H)-thione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2606,[Se]=c1[nH]cnc2nc[nH]c12,"InChI=1S/C5H4N4Se/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",pKa1,7.33,,C=0.005,E3bg,Uncertain,M67,,,Purine-6(1H)-selone,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2607,Oc1cccnc1,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H",pKa1,5.37,25,"I=0.11(KCl), mixed constant",E3bg,Approximate,E20,,,3-Pyridinol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2608,Cc1nn2cn[nH]c2nc1=O,"InChI=1S/C5H5N5O/c1-3-4(11)7-5-8-6-2-10(5)9-3/h2H,1H3,(H,7,8,11)",pKa1,5.4,25,C=0.01,E3bg,Uncertain,K9,,,"1,2,4-Triazolo[4,3-b]-1,2,4-triazin-7(1H)-one, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2609b,ON=Cc1ccco1,"InChI=1S/C5H5NO2/c7-6-4-5-2-1-3-8-5/h1-4,7H",pKa1,11.16,25,"C=0.00005, I=0.1",O5,Approximate,T6,,,2-Furancarbaldehyde oxime,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2610,O=c1ccccn1O,"InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKaH1,-0.9,25,"In aq. H2SO4, Ho scale",O2,Uncertain,S127,,,"pyridin-2(1H)-one, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,,H2SO4 -serjeant2610,O=c1ccccn1O,"InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,5.98,25,"I=0.005, concentration constant",E3bg,Approximate,S127,,,"pyridin-2(1H)-one, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2610,O=c1ccccn1O,"InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,5.9,,Condition not_stated,,Uncertain,S63,,,"pyridin-2(1H)-one, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2611,O=c1[nH]cccc1O,"InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8)",pKa2,8.62,25,I=0.1(NaClO4),E3bg,Approximate,G27,,,"pyridin-2(1H)-one, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2612,O=c1ccc(O)c[nH]1,"InChI=1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8)",pKa1,8.51,20,C=0.005,E3bg,Approximate,A18,,,"pyridin-2(1H)-one, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2613,O=C(O)c1ccc[nH]1,"InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)",pKa1,4.39,20,"C=0.01, mixed constant",E3bg,Approximate,K26,,,2-Pyrrolecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2613,O=C(O)c1ccc[nH]1,"InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)",pKa1,4.43,20,"C=0.01, mixed constant",E3bg,Approximate,K26,,,2-Pyrrolecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), -serjeant2613,O=C(O)c1ccc[nH]1,"InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)",pKa1,4.5,25,C=0.01,E3bg,Approximate,F43,,,2-Pyrrolecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2613,O=C(O)c1ccc[nH]1,"InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)",pKa1,4.45,25,C=0.01,E3bg,Approximate,L73,,,2-Pyrrolecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2613,O=C(O)c1ccc[nH]1,"InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)",pKa1,4.4,,C=0.01,E,,S55,,,2-Pyrrolecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2614,O=C(O)c1cc[nH]c1,"InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)",pKa1,5,20,"C=0.01, mixed constant",E3bg,Approximate,K26,,,3-Pyrrolecarboxylic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2614,O=C(O)c1cc[nH]c1,"InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)",pKa1,5.07,,Conditions not stated,,Uncertain,R16,,,3-Pyrrolecarboxylic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2614,O=C(O)c1cc[nH]c1,"InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)",pKa1,4.95,,Conditions not stated,E,,S55,,,3-Pyrrolecarboxylic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2615,Nc1[nH]c(=O)cnc1C=O,"InChI=1S/C5H5N3O2/c6-5-3(2-9)7-1-4(10)8-5/h1-2H,(H3,6,8,10)",pKa1,6.61,20,C=0.005,E3bg,Approximate,B136,,,"2-Pyrazinecarbaldehyde, 3-amino-4,5-dihydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2616,O=C(NO)c1cnccn1,"InChI=1S/C5H5N3O2/c9-5(8-10)4-3-6-1-2-7-4/h1-3,10H,(H,8,9)",pKa1,8.1,not_stated,"C=0.04, I=0.1(KCl)",E3bg,Uncertain,H2,,,2-Pyrazinecarbohydroxamic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2617,O=C(NO)c1ncccn1,"InChI=1S/C5H5N3O2/c9-5(8-10)4-6-2-1-3-7-4/h1-3,10H,(H,8,9)",pKa1,7.88,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G38,,,2-Pyrimidinecarbohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2618,CC(=O)CC(=O)C(F)(F)F,"InChI=1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3",pKa1,6.3,25,,E3bg,Uncertain,R19,,,"2,4-Pentanedione, 1,1,1-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,room temp., -serjeant2619,O=c1cc(O)cc(O)[nH]1,"InChI=1S/C5H5NO3/c7-3-1-4(8)6-5(9)2-3/h1-2H,(H3,6,7,8,9)",pKa1,4.6,20,C=0.02,E3bg,Uncertain,A36,,,"pyridin-2(1H)-one, 4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2619,O=c1cc(O)cc(O)[nH]1,"InChI=1S/C5H5NO3/c7-3-1-4(8)6-5(9)2-3/h1-2H,(H3,6,7,8,9)",pKa2,9,20,C=0.02,E3bg,Uncertain,A36,,,"pyridin-2(1H)-one, 4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2620,Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O,"InChI=1S/C5H5N3O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h6H2,(H,10,11)(H2,7,8,9,12)",pKaH1,2.63,25,I=mixed constant,E3bg,Approximate,T64,,,"4-Pyrimidinecarboxylic acid, 5-amino-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Orotic acid 5-amino,serjeant,,AH,, -serjeant2620,Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O,"InChI=1S/C5H5N3O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h6H2,(H,10,11)(H2,7,8,9,12)",pKa1,8.72,25,I=mixed constant,E3bg,Approximate,T64,,,"4-Pyrimidinecarboxylic acid, 5-amino-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Orotic acid 5-amino,serjeant,,A,, -serjeant2621,Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O,"InChI=1S/C5H5N3O4/c1-7-2-3(8(11)12)4(9)6-5(7)10/h2H,1H3,(H,6,9,10)",pKa1,7.35,25,Titrant N(Me)4OH,E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2621,Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O,"InChI=1S/C5H5N3O4/c1-7-2-3(8(11)12)4(9)6-5(7)10/h2H,1H3,(H,6,9,10)",pKa1,7.2,20,Titrant N(Me)4OH,E3bg,Approximate,B133,,,"pyrimidine-2,4(1H,3H)-dione, 1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2622,Cn1c(=O)[nH]cc([N+](=O)[O-])c1=O,"InChI=1S/C5H5N3O4/c1-7-4(9)3(8(11)12)2-6-5(7)10/h2H,1H3,(H,6,10)",pKa1,5.7,25,Titrant N(Me)4OH,E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 3-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2623,Cn1nnc2[nH]c(=O)nc(N)c21,"InChI=1S/C5H6N6O/c1-11-2-3(6)7-5(12)8-4(2)9-10-11/h1H3,(H3,6,7,8,12)",pKaH1,2.94,20,C=0.000025,O5,Approximate,A40,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 7-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2623,Cn1nnc2[nH]c(=O)nc(N)c21,"InChI=1S/C5H6N6O/c1-11-2-3(6)7-5(12)8-4(2)9-10-11/h1H3,(H3,6,7,8,12)",pKa1,9.04,20,C=0.00012,O5,Approximate,A40,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 7-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2624,Cn1nnc2[nH]c(N)nc(=O)c21,"InChI=1S/C5H6N6O/c1-11-2-3(9-10-11)7-5(6)8-4(2)12/h1H3,(H3,6,7,8,12)",pKaH1,1.58,20,C=0.000033,O5,Approximate,A40,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(4H)-one, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2624,Cn1nnc2[nH]c(N)nc(=O)c21,"InChI=1S/C5H6N6O/c1-11-2-3(9-10-11)7-5(6)8-4(2)12/h1H3,(H3,6,7,8,12)",pKa1,8.25,20,C=0.000047,O5,Approximate,A40,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(4H)-one, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2625,Cn1nc2[nH]c(=O)nc(N)c2n1,"InChI=1S/C5H6N6O/c1-11-9-2-3(6)7-5(12)8-4(2)10-11/h1H3,(H3,6,7,8,10,12)",pKaH1,3.94,20,C=0.000025,O5,Approximate,A40,,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 7-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2625,Cn1nc2[nH]c(=O)nc(N)c2n1,"InChI=1S/C5H6N6O/c1-11-9-2-3(6)7-5(12)8-4(2)10-11/h1H3,(H3,6,7,8,10,12)",pKa1,9.98,20,C=0.00012,O5,Approximate,A40,,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 7-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant2626,Cn1nc2nc(N)[nH]c(=O)c2n1,"InChI=1S/C5H6N6O/c1-11-9-2-3(10-11)7-5(6)8-4(2)12/h1H3,(H3,6,7,8,10,12)",pKaH1,1.86,20,C=0.000024,O5,Approximate,A40,,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-one, 5-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2626,Cn1nc2nc(N)[nH]c(=O)c2n1,"InChI=1S/C5H6N6O/c1-11-9-2-3(10-11)7-5(6)8-4(2)12/h1H3,(H3,6,7,8,10,12)",pKa1,8.64,20,C=0.00003,O5,Approximate,A40,,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-one, 5-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant2627,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKa2,7.22,25,I=0.16 (KCl),E3bg,Approximate,K41,,,"acetic acid, 2-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2628,O=C(O)Cn1cccn1,"InChI=1S/C5H6N2O2/c8-5(9)4-7-3-1-2-6-7/h1-3H,4H2,(H,8,9)",pKa1,3.31,,"C=0.01 -room temp",E3bg,Uncertain,H1,,,"acetic acid, 2-(1-pyrazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2629,Cn1nccc1C(=O)O,"InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)",pKa1,3.27,,"room temp. C=0.01, 5% methanol",E3bg,Uncertain,H1,,,"5-Pyrazolecarboxylic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,5% methanol -serjeant2630,Cc1cc(C(=O)O)[nH]n1,"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)",pKa1,3.79,,room temp. C=0.01,E3bg,Uncertain,H1,,,"5-Pyrazolecarboxylic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2631,Cn1ccc(=O)[nH]c1=O,"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)",pKa1,9.72,25,C=0.001,E3bg,Approximate,G62,,,"pyrimidine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2631,Cn1ccc(=O)[nH]c1=O,"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)",pKa1,9.77,25,C=0.001,O5,Approximate,N8,,,"pyrimidine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2631,Cn1ccc(=O)[nH]c1=O,"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)",pKa1,9.43,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2632,Cn1c(=O)cc[nH]c1=O,"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)",pKa1,9.35,25,C=0.001,E3bg,Approximate,G62,,,"pyrimidine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2632,Cn1c(=O)cc[nH]c1=O,"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)",pKa1,10,25,C=0.001,O5,Approximate,N8,,,"pyrimidine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2632,Cn1c(=O)cc[nH]c1=O,"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)",pKa1,9.85,25,Titrant,E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2633,Cc1c[nH]c(=O)[nH]c1=O,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",pKa1,9.82,,Conditions not stated,O5,Uncertain,G33,,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thymine,serjeant,,A,, -serjeant2633,Cc1c[nH]c(=O)[nH]c1=O,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",pKa1,9.9,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thymine,serjeant,,A,, -serjeant2633,Cc1c[nH]c(=O)[nH]c1=O,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",pKa1,8.89,20,I=0.005,E3bg,Approximate,L34,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thymine,serjeant,,A,, -serjeant2633,Cc1c[nH]c(=O)[nH]c1=O,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",pKa1,9.1,30,I=0.005,E3bg,Approximate,L34,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thymine,serjeant,,A,, -serjeant2633,Cc1c[nH]c(=O)[nH]c1=O,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",pKa1,9.55,40,I=0.005,E3bg,Approximate,L34,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thymine,serjeant,,A,, -serjeant2633,Cc1c[nH]c(=O)[nH]c1=O,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",pKa1,9.34,50,I=0.005,E3bg,Approximate,L34,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thymine,serjeant,,A,, -serjeant2634,Cc1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)",pKa1,9.68,25,Titrant (CH3) NOH,E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2635,O=C1C(=NO)CCC1=NO,"InChI=1S/C5H6N2O3/c8-5-3(6-9)1-2-4(5)7-10/h9-10H,1-2H2",pKa1,7.95,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"cyclopentanone, 2,5-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2636,O=c1[nH]cc(CO)c(=O)[nH]1,"InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)",pKa1,9.4,,Conditions not stated,O5,Uncertain,F21,,,"pyrimidine-2,4(1H,3H)-dione, 5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2637,Cn1c(O)cc(=O)[nH]c1=O,"InChI=1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2,9H,1H3,(H,6,8,10)",pKa1,4.2,,Conditions not stated,O5,Uncertain,F32,,,"pyrimidine-2,4(1H,3H)-dione, 6-hydroxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2637,Cn1c(O)cc(=O)[nH]c1=O,"InChI=1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2,9H,1H3,(H,6,8,10)",pKa2,12.8,,Conditions not stated,O5,Uncertain,F32,,,"pyrimidine-2,4(1H,3H)-dione, 6-hydroxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2638,Cc1c(O)[nH]c(=O)[nH]c1=O,"InChI=1S/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h1H3,(H3,6,7,8,9,10)",pKa1,4.4,25,,E3bg,Approximate,M80,Thermodynamic quantities are also given,,"pyrimidine-2,4(1H,3H)-dione, 6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2639,NC(=O)Nc1[nH]cnc1C(=O)O,"InChI=1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)",pKaH1,2,,Conditions not stated,O5,Uncertain,R1,,,"4-Imidazolecarboxylic acid, 5-ureido-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2639,NC(=O)Nc1[nH]cnc1C(=O)O,"InChI=1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)",pKa1,4.9,,Conditions not stated,O5,Uncertain,R1,,,"4-Imidazolecarboxylic acid, 5-ureido-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2639,NC(=O)Nc1[nH]cnc1C(=O)O,"InChI=1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)",pKa2,12.2,,Conditions not stated,O5,Uncertain,R1,,,"4-Imidazolecarboxylic acid, 5-ureido-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2640,NC(C(=O)O)c1cc(=O)[nH]o1,"InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)",pKaH1,2,,Conditions not stated,O2,Uncertain,T2,,,"acetic acid, 2-amino-2-(2,3-dihydro-3-oxo-5-isoxazolyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Ibotenic acid,serjeant,,AH,, -serjeant2640,NC(C(=O)O)c1cc(=O)[nH]o1,"InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)",pKa1,5.1,,Conditions not stated,O2,Uncertain,T2,,,"acetic acid, 2-amino-2-(2,3-dihydro-3-oxo-5-isoxazolyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Ibotenic acid,serjeant,,A,, -serjeant2640,NC(C(=O)O)c1cc(=O)[nH]o1,"InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)",pKa2,8.2,,Conditions not stated,O2,Uncertain,T2,,,"acetic acid, 2-amino-2-(2,3-dihydro-3-oxo-5-isoxazolyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Ibotenic acid,serjeant,,A,, -serjeant2641,Cn1ccc(=S)[nH]c1=S,"InChI=1S/C5H6N2S2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)",pKa1,7.47,20,C=0.0005,O5,Approximate,B130,,,"pyrimidine-2,4(1H,3H)-dithione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiouracil, 1-methyl",serjeant,,A,, -serjeant2642,CNc1cc[nH]c(=O)n1,"InChI=1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)",pKaH1,4.4,22,,O5,Uncertain,S141,,,"pyrimidin-2(1H)-one, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Cytosine, N-methyl",serjeant,,AH,, -serjeant2642,CNc1cc[nH]c(=O)n1,"InChI=1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)",pKa1,12.7,22,,O5,Uncertain,S141,,,"pyrimidin-2(1H)-one, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Cytosine, N-methyl",serjeant,,A,, -serjeant2643,Cc1o[nH]c(=O)c1C,"InChI=1S/C5H7NO2/c1-3-4(2)8-6-5(3)7/h1-2H3,(H,6,7)",pKa1,6.1,20,,E3bg,Uncertain,B110,,,"isoxazol-3(2H)-one, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2644,CC(C)(C#N)C(=O)O,"InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)",pKa1,2.422,25,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2644,CC(C)(C#N)C(=O)O,"InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)",pKa1,2.342,5,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2644,CC(C)(C#N)C(=O)O,"InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)",pKa1,2.36,10,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2644,CC(C)(C#N)C(=O)O,"InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)",pKa1,2.379,15,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2644,CC(C)(C#N)C(=O)O,"InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)",pKa1,2.4,20,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2644,CC(C)(C#N)C(=O)O,"InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)",pKa1,2.446,30,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2644,CC(C)(C#N)C(=O)O,"InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)",pKa1,2.471,35,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2644,CC(C)(C#N)C(=O)O,"InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)",pKa1,2.498,40,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2644,CC(C)(C#N)C(=O)O,"InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)",pKa1,2.525,45,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2645,CN1CC(=O)CC1=O,"InChI=1S/C5H7NO2/c1-6-3-4(7)2-5(6)8/h2-3H2,1H3",pKa1,7.05,,Conditions not stated,O5,Uncertain,M109,,,"pyrrolidine-2,4-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2646,CC1NC(=O)CC1=O,"InChI=1S/C5H7NO2/c1-3-4(7)2-5(8)6-3/h3H,2H2,1H3,(H,6,8)",pKa1,6.42,,Conditions not stated,O5,Uncertain,M109,,,"pyrrolidine-2,4-dione, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2647,Nc1nc(=O)[nH]cc1CO,"InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)",pKaH1,4.32,,Conditions not stated,O5,Uncertain,F21,,,"pyrimidin-2(1H)-one, 4-amino-5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Cytosine, 5-hydroxymethyl",serjeant,,AH,, -serjeant2647,Nc1nc(=O)[nH]cc1CO,"InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)",pKa1,13,,Conditions not stated,O5,Uncertain,F21,,,"pyrimidin-2(1H)-one, 4-amino-5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Cytosine, 5-hydroxymethyl",serjeant,,A,, -serjeant2648,Cn1ccc(NO)nc1=O,"InChI=1S/C5H7N3O2/c1-8-3-2-4(7-10)6-5(8)9/h2-3,10H,1H3,(H,6,7,9)",pKaH1,2.9,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1H)-one, 4-hydroxyamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2648,Cn1ccc(NO)nc1=O,"InChI=1S/C5H7N3O2/c1-8-3-2-4(7-10)6-5(8)9/h2-3,10H,1H3,(H,6,7,9)",pKa1,10.4,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1H)-one, 4-hydroxyamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2649,Cc1c[nH]c(=O)nc1NO,"InChI=1S/C5H7N3O2/c1-3-2-6-5(9)7-4(3)8-10/h2,10H,1H3,(H2,6,7,8,9)",pKa1,2.8,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1H)-one, 4-hydroxyamino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2650,Cc1nn(C)c(=O)[nH]c1=O,"InChI=1S/C5H7N3O2/c1-3-4(9)6-5(10)8(2)7-3/h1-2H3,(H,6,9,10)",pKa1,7.49,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2651,Cc1n[nH]c(=O)n(C)c1=O,"InChI=1S/C5H7N3O2/c1-3-4(9)8(2)5(10)7-6-3/h1-2H3,(H,7,10)",pKa1,10.1,25,Titrant (CH3)4NOH,E3bg,Uncertain,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2652,CCn1ncc(=O)[nH]c1=O,"InChI=1S/C5H7N3O2/c1-2-8-5(10)7-4(9)3-6-8/h3H,2H2,1H3,(H,7,9,10)",pKa1,7.07,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2653,CCn1c(=O)cn[nH]c1=O,"InChI=1S/C5H7N3O2/c1-2-8-4(9)3-6-7-5(8)10/h3H,2H2,1H3,(H,7,10)",pKa1,9.59,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2654,CCc1n[nH]c(=O)[nH]c1=O,"InChI=1S/C5H7N3O2/c1-2-3-4(9)6-5(10)8-7-3/h2H2,1H3,(H2,6,8,9,10)",pKa1,7.47,not_stated,C=0.005,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-ethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2655,NC(=O)NNc1cc[nH]c(=O)n1,"InChI=1S/C5H7N5O2/c6-4(11)10-9-3-1-2-7-5(12)8-3/h1-2H,(H3,6,10,11)(H2,7,8,9,12)",pKa1,3.2,,Conditions not stated,O5,Uncertain,J8,,,"pyrimidin-2(1H)-one, 4-semicarbazido-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2656,CC1(C)OC(=O)NC1=O,"InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)",pKa1,6.2,,Conditions not stated,O5,Uncertain,B189,,,"oxazolidine-2,4-dione, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2657,CC(=O)C(=NO)C(C)=O,"InChI=1S/C5H7NO3/c1-3(7)5(6-9)4(2)8/h9H,1-2H3",pKa1,7.5,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"2,4-Pentanedione, 3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2657,CC(=O)C(=NO)C(C)=O,"InChI=1S/C5H7NO3/c1-3(7)5(6-9)4(2)8/h9H,1-2H3",pKa1,7.38,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"2,4-Pentanedione, 3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2658,O=C1CCCC(=O)N1O,"InChI=1S/C5H7NO3/c7-4-2-1-3-5(8)6(4)9/h9H,1-3H2",pKa1,7.6,,Conditions not stated,E3bg,Uncertain,A50,,,"2,6-Piperidinedione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2659,Cc1c(O)nc(O)n1C(N)=O,"InChI=1S/C5H7N3O3/c1-2-3(9)7-5(11)8(2)4(6)10/h9H,1H3,(H2,6,10)(H,7,11)",pKa1,7,not_stated,I=0.1,O5,Uncertain,S110,,,"1-Imidazolecarboxamide, 2,4-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2660,O=c1nc(NO)c(CO)c[nH]1,"InChI=1S/C5H7N3O3/c9-2-3-1-6-5(10)7-4(3)8-11/h1,9,11H,2H2,(H2,6,7,8,10)",pKa1,2.2,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1H)-one, 4-hydroxyamino-5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2661,CC(C#N)CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H7N3O4/c1-4(3-6)2-5(7(9)10)8(11)12/h4-5H,2H2,1H3",pKa1,3.27,20,,O5,Approximate,T58a,,,"butanenitrile, 2-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2662,NC(=O)n1c(O)nc(O)c1CO,"InChI=1S/C5H7N3O4/c6-4(11)8-2(1-9)3(10)7-5(8)12/h9-10H,1H2,(H2,6,11)(H,7,12)",pKa1,6.9,not_stated,I=0.1,O5,Uncertain,S110,,,"1-Imidazolecarboxamide, 2,4-dihydroxy-5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2663,N#CCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H7N3O4/c6-4-2-1-3-5(7(9)10)8(11)12/h5H,1-3H2",pKa1,4.34,20,,O5,Approximate,T58a,,,"pentanenitrile, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2664,Cc1nn(C)c(N)nc1=O,"InChI=1S/C5H8N4O/c1-3-4(10)7-5(6)9(2)8-3/h1-2H3,(H2,6,7,10)",pKa1,1.9,25,,O5,Approximate,P70,,,"1,2,4-Triazin-5(2H)-one, 3-amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2665,CNc1nc(=O)c(C)n[nH]1,"InChI=1S/C5H8N4O/c1-3-4(10)7-5(6-2)9-8-3/h1-2H3,(H2,6,7,9,10)",pKa1,2.07,25,,O5,Approximate,P70,,,"1,2,4-Triazin-5(2H)-one, 6-methyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2666,Cc1nnc(N)n(C)c1=O,"InChI=1S/C5H8N4O/c1-3-4(10)9(2)5(6)8-7-3/h1-2H3,(H2,6,8)",pKa1,4.52,25,,O5,Approximate,P70,,,"1,2,4-Triazin-5(4H)-one, 3-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2667,O/N=C1/CCC/C1=N/O,"InChI=1S/C5H8N2O2/c8-6-4-2-1-3-5(4)7-9/h8-9H,1-3H2/b6-4-,7-5-",pKa1,10.1,20,I=0.2(NaNO3),E,,M46,,,"1,2-Cyclopentanedione dioxime","['OPSIN_name1', 'pubchem_name1']",2,,serjeant,,A,, -serjeant2668,CC1(CCC(=O)O)N=N1,"InChI=1S/C5H8N2O2/c1-5(6-7-5)3-2-4(8)9/h2-3H2,1H3,(H,8,9)",pKa1,4.4,25,,E3bg,Uncertain,C57,,,"propanoic acid, 3-(3-methyl-3H-diazirin-3-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Pentanoic acid, 4,4-(NN')azo",serjeant,,A,, -serjeant2669,CN1CCC(=O)NC1=O,"InChI=1S/C5H8N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H2,1H3,(H,6,8,9)",pKa1,11.9,,Conditions not stated,O5,Uncertain,J6,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2670,CC1CNC(=O)NC1=O,"InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)",pKa1,11.87,,,O,,P83,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2671,CC1CC(=O)NC(=O)N1,"InChI=1S/C5H8N2O2/c1-3-2-4(8)7-5(9)6-3/h3H,2H2,1H3,(H2,6,7,8,9)",pKa1,11.7,,Conditions not stated,O5,Uncertain,J6,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2671,CC1CC(=O)NC(=O)N1,"InChI=1S/C5H8N2O2/c1-3-2-4(8)7-5(9)6-3/h3H,2H2,1H3,(H2,6,7,8,9)",pKa1,11.6,,Conditions not stated,O,,P83,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2672,CONC1NC(=O)Nc2nn[nH]c21,"InChI=1S/C5H8N6O2/c1-13-10-4-2-3(9-11-8-2)6-5(12)7-4/h4,10H,1H3,(H3,6,7,8,9,11,12)",pKaH1,1.45,20,,O5,Approximate,A35,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-7-methoxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2672,CONC1NC(=O)Nc2nn[nH]c21,"InChI=1S/C5H8N6O2/c1-13-10-4-2-3(9-11-8-2)6-5(12)7-4/h4,10H,1H3,(H3,6,7,8,9,11,12)",pKa1,6.48,20,,O5,Approximate,A35,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-7-methoxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2673,C=CCSCC(=O)O,"InChI=1S/C5H8O2S/c1-2-3-8-4-5(6)7/h2H,1,3-4H2,(H,6,7)",pKa1,3.683,25,"C=0.001, I=0.10(KNO2),concentration constant",E3bg,Approximate,P40,,,"acetic acid, allylthio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2674,CCSC(=S)SCC(=O)O,"InChI=1S/C5H8O2S3/c1-2-9-5(8)10-3-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,2.91,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J9,,,"3,5-Dithiaheptanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2674,CCSC(=S)SCC(=O)O,"InChI=1S/C5H8O2S3/c1-2-9-5(8)10-3-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,2.97,25,"I=0.1(NaClO4), concentration constant",O2,Approximate,J9,,,"3,5-Dithiaheptanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant2675,CCOC(=S)SCC(=O)O,"InChI=1S/C5H8O3S2/c1-2-8-5(9)10-3-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,3.09,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J9,,,"5-Oxa-3-thiaheptanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2675,CCOC(=S)SCC(=O)O,"InChI=1S/C5H8O3S2/c1-2-8-5(9)10-3-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,3.07,25,"I=0.1(NaClO4), concentration constant",O2,Approximate,J9,,,"5-Oxa-3-thiaheptanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant2676,CC=CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O4/c1-2-3-4-5(6(8)9)7(10)11/h2-3,5H,4H2,1H3",pKa1,5.26,20,,O5,Approximate,T58a,,,"2-pentene, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2677,O=C(O)CCSCC(=O)O,"InChI=1S/C5H8O4S/c6-4(7)1-2-10-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa1,3.64,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,C8,,,3-Thiahexanedioic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2677,O=C(O)CCSCC(=O)O,"InChI=1S/C5H8O4S/c6-4(7)1-2-10-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa2,4.7,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,C8,,,3-Thiahexanedioic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2678,CC(SCC(=O)O)C(=O)O,"InChI=1S/C5H8O4S/c1-3(5(8)9)10-2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa1,3.38,25,"C<0.001 -Microconstants are calculated from data on the two corresponding monoesters",E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, -serjeant2678,CC(SCC(=O)O)C(=O)O,"InChI=1S/C5H8O4S/c1-3(5(8)9)10-2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa2,4.45,25,"C<0.001 -Microconstants are calculated from data on the two corresponding monoesters",E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, -serjeant2679,O=C(O)CSCSCC(=O)O,"InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa1,3.37,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2679,O=C(O)CSCSCC(=O)O,"InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa2,4.19,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2679,O=C(O)CSCSCC(=O)O,"InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa1,3.27,,I=0.3,,,C11,,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2679,O=C(O)CSCSCC(=O)O,"InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa1,3.3,,I=0.05,,,C11,,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2679,O=C(O)CSCSCC(=O)O,"InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa2,4.08,,I=0.05,,,C11,,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2679,O=C(O)CSCSCC(=O)O,"InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa2,4.04,,I=0.1,,,C11,,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2680,CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O5/c1-4(8)2-3-5(6(9)10)7(11)12/h5H,2-3H2,1H3",pK(CH),4.86,5,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant2680,CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O5/c1-4(8)2-3-5(6(9)10)7(11)12/h5H,2-3H2,1H3",pK(CH),4.71,20,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant2680,CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O5/c1-4(8)2-3-5(6(9)10)7(11)12/h5H,2-3H2,1H3",pK(CH),4.65,25,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant2680,CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O5/c1-4(8)2-3-5(6(9)10)7(11)12/h5H,2-3H2,1H3",pK(CH),4.55,40,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant2680,CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O5/c1-4(8)2-3-5(6(9)10)7(11)12/h5H,2-3H2,1H3",pK(CH),4.4,60,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant2680,CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O5/c1-4(8)2-3-5(6(9)10)7(11)12/h5H,2-3H2,1H3",pK(CH),4.73,20,C=0.00005,O5,Approximate,T58a,,,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant2681,CC(=O)OCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O6/c1-4(8)13-3-2-5(6(9)10)7(11)12/h5H,2-3H2,1H3",pKa1,4.19,20,,O5,Approximate,T58a,,,"3,3-Dinitropropyl acetate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2682,COC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O6/c1-13-5(8)3-2-4(6(9)10)7(11)12/h4H,2-3H2,1H3",pKa1,4.43,20,"I=0.05 (phthalate buffers), mixed constant",O5,Approximate,T58a,,,"Methyl 4,4-dinitrobutanoate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2682,COC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O6/c1-13-5(8)3-2-4(6(9)10)7(11)12/h4H,2-3H2,1H3",pKa1,4.34,25,"I=0.05 (phthalate buffers), mixed constant",O5,Approximate,S77,,,"Methyl 4,4-dinitrobutanoate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2683,CC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O6/c1-5(6(10)11,7(12)13)3-2-4(8)9/h2-3H2,1H3,(H,8,9)",pKa1,3.98,25,C=0.01,E3bg,Uncertain,F5,,,"4,4-dinitro- Pentanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2684,CC(=O)C(O)CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O6/c1-3(8)4(9)2-5(6(10)11)7(12)13/h4-5,9H,2H2,1H3",pKa1,3.98,20,,O5,Approximate,T58a,,,"2-Pentanone, 3-hydroxy-5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2686,CCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N4O8/c1-2-5(8(14)15,9(16)17)3-4(6(10)11)7(12)13/h4H,2-3H2,1H3",pKa1,1.47,20,,O5,Approximate,T58a,,,"pentane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2687,CC(CCC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N4O8/c1-5(8(14)15,9(16)17)3-2-4(6(10)11)7(12)13/h4H,2-3H2,1H3",pKa1,3.72,20,,O5,Approximate,T58a,,,"pentane, 1,1,4,4-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2688,COCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N4O9/c1-18-3-5(8(14)15,9(16)17)2-4(6(10)11)7(12)13/h4H,2-3H2,1H3",pKa1,1.45,20,,O5,Approximate,T58a,,,"butane, 1-methoxy-2,2,4,4-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2689,CC1(C)NC(=S)NC1=S,"InChI=1S/C5H8N2S2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9)",pKa1,7.6,,Mixed constant,O5,Uncertain,E3,,,"imidazolidine-2,4-dithione, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2690,CCC(=NO)C(C)=O,"InChI=1S/C5H9NO2/c1-3-5(6-8)4(2)7/h8H,3H2,1-2H3",pKa1,9.38,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"2-Pentanone, 3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2691,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKaH1,1.8,20,"C=0.002, I=0.1(KCl)",E3bg,Uncertain,G16,,,2-Pyrrolidinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Proline,serjeant,,AH,, -serjeant2691,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKa1,10.63,20,"C=0.002, I=0.1(KCl)",E3bg,Approximate,G16,,,2-Pyrrolidinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Proline,serjeant,,A,20 (assumed), -serjeant2691,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKa1,10.46,17,C=0.02,E3bg,Approximate,P28,,,2-Pyrrolidinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Proline,serjeant,,A,, -serjeant2691,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKa1,10.83,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,2-Pyrrolidinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Proline,serjeant,,A,, -serjeant2692,CC(Cl)CCC(=O)O,"InChI=1S/C5H9ClO2/c1-4(6)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)",pKa1,4.4,25,,E3bg,Uncertain,C57,,,"pentanoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2693,NCC(=O)CCC(=O)O,"InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)",pKaH1,4.05,22,,E3bg,Uncertain,L7,,,"pentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2693,NCC(=O)CCC(=O)O,"InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)",pKa1,8.9,22,,E3bg,Uncertain,L7,,,"pentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2694,O=C(O)C1CC(O)CN1,"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)",pKa2,9.7,17,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"2-Pyrrolidinecarboxylic acid, 4-hydroxy-",['manual_inconsistent'],1,L-Hydroxyproline,serjeant,,A,, -serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKaH1,2.146,20,"I=0.1 (KCl), concentration constant -Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,AH,, -serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,10.088,20,"I=0.1 (KCl), concentration constant -Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,A,, -serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKaH1,2.12,20,"I=0.1 (KCl), concentration constant",E3bg,Approximate,S40,, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,AH,, -serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,9.65,20,"I=0.1 (KCl), concentration constant",E3bg,Approximate,S40,, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,A,, -serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,9.57,25,"I=0.1 (KCl), concentration constant",E3bg,Approximate,N11,, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,A,, -serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKaH1,2.138,10,"I=0.1 (KCl), concentration constant -Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,AH,, -serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKaH1,2.142,20,"I=0.1 (KCl), concentration constant -Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,AH,, -serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKaH1,2.15,30,"I=0.1 (KCl), concentration constant -Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,AH,, -serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKaH1,2.154,40,"I=0.1 (KCl), concentration constant -Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,AH,, -serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,10.474,10,"I=0.1 (KCl), concentration constant -Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,A,, -serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,10.287,20,"I=0.1 (KCl), concentration constant -Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,A,, -serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,9.92,30,"I=0.1 (KCl), concentration constant -Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,A,, -serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,9.763,40,"I=0.1 (KCl), concentration constant -Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,A,, -serjeant2696,CN(C)C(=O)OCC(=O)O,"InChI=1S/C5H9NO4/c1-6(2)5(9)10-3-4(7)8/h3H2,1-2H3,(H,7,8)",pKa1,3.01,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J9,,,"3-Oxa-5-azahexanoic acid, 5-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2697,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,4.23,30,"I=0.1 (KCl), concentration constants",E3bg,Approximate,N41,,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glutamic acid,serjeant,,A,, -serjeant2697,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa2,9.46,30,"I=0.1 (KCl), concentration constants",E3bg,Approximate,N41,,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glutamic acid,serjeant,,A,, -serjeant2697,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.06,20,I=0.2,E3bg,Approximate,F7,,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glutamic acid,serjeant,,AH,, -serjeant2697,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,4.26,20,I=0.2,E3bg,Approximate,F7,,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glutamic acid,serjeant,,A,, -serjeant2697,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,4.35,20,"C=0.025, mixed constants",E3d,Uncertain,H17,,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glutamic acid,serjeant,,A,, -serjeant2697,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa2,9.85,20,"C=0.025, mixed constants",E3d,Uncertain,H17,,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glutamic acid,serjeant,,A,, -serjeant2699,CC(=O)NCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H9N3O5/c1-4(9)6-3-2-5(7(10)11)8(12)13/h5H,2-3H2,1H3,(H,6,9)",pKa1,4.28,20,,O5,Approximate,T58a,,,"acetamide, N-(3,3-dinitropropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2700,CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H9N3O5/c1-6-4(9)2-3-5(7(10)11)8(12)13/h5H,2-3H2,1H3,(H,6,9)",pK(CH),4.3,25,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant2700,CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H9N3O5/c1-6-4(9)2-3-5(7(10)11)8(12)13/h5H,2-3H2,1H3,(H,6,9)",pK(CH),4.41,20,C=0.00005,O5,Approximate,T58a,,,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant2700,CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H9N3O5/c1-6-4(9)2-3-5(7(10)11)8(12)13/h5H,2-3H2,1H3,(H,6,9)",pK(CH),4.41,5,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant2700,CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H9N3O5/c1-6-4(9)2-3-5(7(10)11)8(12)13/h5H,2-3H2,1H3,(H,6,9)",pK(CH),4.33,20,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant2700,CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H9N3O5/c1-6-4(9)2-3-5(7(10)11)8(12)13/h5H,2-3H2,1H3,(H,6,9)",pK(CH),4.23,40,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant2700,CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H9N3O5/c1-6-4(9)2-3-5(7(10)11)8(12)13/h5H,2-3H2,1H3,(H,6,9)",pK(CH),4.15,60,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant2701,CC(CC([N+](=O)[O-])[N+](=O)[O-])C(N)=O,"InChI=1S/C5H9N3O5/c1-3(5(6)9)2-4(7(10)11)8(12)13/h3-4H,2H2,1H3,(H2,6,9)",pKa1,5.24,20,,O5,Approximate,T58a,,,"butanamide, 2-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2702,NC(=O)CCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H9N3O5/c6-4(9)2-1-3-5(7(10)11)8(12)13/h5H,1-3H2,(H2,6,9)",pKa1,4.75,20,,O5,Approximate,T58a,,,"pentanamide, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2703,CC(CCC([N+](=O)[O-])[N+](=O)[O-])=NO,"InChI=1S/C5H9N3O5/c1-4(6-9)2-3-5(7(10)11)8(12)13/h5,9H,2-3H2,1H3",pKa1,4.46,20,,O5,Approximate,T58a,,,"2-Pentanone oxime, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2705,CNC(=O)NCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H10N4O5/c1-6-5(10)7-3-2-4(8(11)12)9(13)14/h4H,2-3H2,1H3,(H2,6,7,10)",pKa1,4.23,20,,O5,Approximate,T58a,,,"methyl, N-(3,3-dinitropropyl) carbamate-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant2706,CCC(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H9N3O6/c1-2-4(6(9)10)3-5(7(11)12)8(13)14/h4-5H,2-3H2,1H3",pKa1,2.96,20,,O5,Approximate,T58a,,,"pentane, 1,1,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2707,S=C(S)N1CCCC1,"InChI=1S/C5H9NS2/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8)",pKa1,3.29,25,Decomposition observed during titration,E3bg,Uncertain,L2,,,Pyrrolidine-1-carbodithioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2708,S=C(S)N1CCSCC1,"InChI=1S/C5H9NS3/c7-5(8)6-1-3-9-4-2-6/h1-4H2,(H,7,8)",pKa1,7.11,15,From pH and conductivity measurements on Na-salt,,,D25,,,Thia-4-azacyclohexane-4-carbodithioid-acid,"['OPSIN_nickname1', 'chemaxon_nickname1']",2,Thiamorpholine-4-carbodithioic acid,serjeant,,A,, -serjeant2708,S=C(S)N1CCSCC1,"InChI=1S/C5H9NS3/c7-5(8)6-1-3-9-4-2-6/h1-4H2,(H,7,8)",pKa1,6.33,25,From pH and conductivity measurements on Na-salt,,,D25,,,Thia-4-azacyclohexane-4-carbodithioid-acid,"['OPSIN_nickname1', 'chemaxon_nickname1']",2,Thiamorpholine-4-carbodithioic acid,serjeant,,A,, -serjeant2708,S=C(S)N1CCSCC1,"InChI=1S/C5H9NS3/c7-5(8)6-1-3-9-4-2-6/h1-4H2,(H,7,8)",pKa1,7.74,40,From pH and conductivity measurements on Na-salt,,,D25,,,Thia-4-azacyclohexane-4-carbodithioid-acid,"['OPSIN_nickname1', 'chemaxon_nickname1']",2,Thiamorpholine-4-carbodithioic acid,serjeant,,A,, -serjeant2709,CCCCOC(=S)S,"InChI=1S/C5H10OS2/c1-2-3-4-6-5(7)8/h2-4H2,1H3,(H,7,8)",pKa1,3.03,0,Extrapolated to zero time,E3d,,G5,,,"methanedithioic acid, butoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, butyl",serjeant,,A,, -serjeant2709,CCCCOC(=S)S,"InChI=1S/C5H10OS2/c1-2-3-4-6-5(7)8/h2-4H2,1H3,(H,7,8)",pKa1,3.28,,Extrapolated to zero time,,,H27,,,"methanedithioic acid, butoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, butyl",serjeant,,A,, -serjeant2709,CCCCOC(=S)S,"InChI=1S/C5H10OS2/c1-2-3-4-6-5(7)8/h2-4H2,1H3,(H,7,8)",pKa1,1.72,,Conditions not stated,O5,Uncertain,Z2,,,"methanedithioic acid, butoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, butyl",serjeant,,A,, -serjeant2710,CCC(C)OC(=S)S,"InChI=1S/C5H10OS2/c1-3-4(2)6-5(7)8/h4H,3H2,1-2H3,(H,7,8)",pKa1,1.82,,Conditions not stated,O5,Uncertain,Z2,,,"methanedithioic acid, sec-butoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, sec-butyl",serjeant,,A,, -serjeant2711,CC(C)COC(=S)S,"InChI=1S/C5H10OS2/c1-4(2)3-6-5(7)8/h4H,3H2,1-2H3,(H,7,8)",pKa1,1.66,,Conditions not stated,O5,Uncertain,Z2,,,"methanedithioic acid, isobutoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, isobutyl",serjeant,,A,, -serjeant2712,CCOC(=O)CCS,"InChI=1S/C5H10O2S/c1-2-7-5(6)3-4-8/h8H,2-4H2,1H3",pKa1,9.49,25,1% ethanol,E3bg,Uncertain,K57,,,Ethyl 3-mercaptopropanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant2713,CCCSCC(=O)O,"InChI=1S/C5H10O2S/c1-2-3-8-4-5(6)7/h2-4H2,1H3,(H,6,7)",pKa1,3.729,25,"C=.001, I=0.10(KNO3), concentration constant",E3bg,Approximate,P40,,,"acetic acid, propylthio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2714,CC(NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)",pKaH1,3.21,25,I=0.1(NaClO4),E3bg,Approximate,S139,,,"3-Azapentanoic acid, 5-amino-2-methyl 4-oxo-","['chemaxon_name1', 'manual_only_one']",2,Glycyl-DI-alanine,serjeant,,AH,, -serjeant2714,CC(NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)",pKa1,8.21,25,I=0.1(NaClO4),E3bg,Approximate,S139,,,"3-Azapentanoic acid, 5-amino-2-methyl 4-oxo-","['chemaxon_name1', 'manual_only_one']",2,Glycyl-DI-alanine,serjeant,,A,, -serjeant2714,CC(NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)",pKaH1,3.22,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-2-methyl 4-oxo-","['chemaxon_name1', 'manual_only_one']",2,Glycyl-DI-alanine,serjeant,,AH,, -serjeant2714,CC(NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)",pKa1,8.24,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-2-methyl 4-oxo-","['chemaxon_name1', 'manual_only_one']",2,Glycyl-DI-alanine,serjeant,,A,, -serjeant2715,C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",pKaH1,3.23,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-5-methyl-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,L-Alanylglycine,serjeant,,AH,, -serjeant2715,C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",pKa1,8.15,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-5-methyl-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,L-Alanylglycine,serjeant,,A,, -serjeant2716,NC(=O)CC[C@H](N)C(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.17,,Conditions not stated,,Uncertain,T1a,,,"pentanoic acid, 2,5-diamino-5-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glutamine,serjeant,,AH,, -serjeant2716,NC(=O)CC[C@H](N)C(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",pKa1,9.13,,Conditions not stated,,Uncertain,T1a,,,"pentanoic acid, 2,5-diamino-5-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glutamine,serjeant,,A,, -serjeant2717,NC(=O)C(N)CCC(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)",pKaH1,3.81,,Conditions not stated,,Uncertain,T1a,,,"4,5-diamino-5-oxo- Pentanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2717,NC(=O)C(N)CCC(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)",pKa1,7.88,,Conditions not stated,,Uncertain,T1a,,,"4,5-diamino-5-oxo- Pentanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2718,CC(C)CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H10N2O4/c1-4(2)3-5(6(8)9)7(10)11/h4-5H,3H2,1-2H3",pKa1,5.4,20,,O5,Approximate,T58a,,,"butane, 3-methyl-1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2718,CC(C)CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H10N2O4/c1-4(2)3-5(6(8)9)7(10)11/h4-5H,3H2,1-2H3",pKa1,5.4,not_stated,,E3bg,Uncertain,N36,,,"butane, 3-methyl-1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2719,CCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H10N2O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3",pKa1,5.45,20,,O5,Approximate,T58a,,,"pentane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2719,CCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H10N2O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3",pKa1,5.54,5,"C=0.005-0.015, mixed constant",O5,Approximate,N38,Thermodynamic quantities are derived from the results,,"pentane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2719,CCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H10N2O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3",pKa1,5.39,20,"C=0.005-0.015, mixed constant",O5,Approximate,N38,Thermodynamic quantities are derived from the results,,"pentane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2719,CCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H10N2O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3",pKa1,5.2,40,"C=0.005-0.015, mixed constant",O5,Approximate,N38,Thermodynamic quantities are derived from the results,,"pentane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2719,CCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H10N2O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3",pKa1,5.04,60,"C=0.005-0.015, mixed constant",O5,Approximate,N38,Thermodynamic quantities are derived from the results,,"pentane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2720,O=S1(=O)CCCCS(=O)(=O)C1,"InChI=1S/C5H10O4S2/c6-10(7)3-1-2-4-11(8,9)5-10/h1-5H2",pKa1,11.75,25,,,Uncertain,C76,,,"1,3-Dithiacycloheptane-1,1,3,3-tetroxide","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2721,O=C(O)CCCCS(=O)(=O)O,"InChI=1S/C5H10O5S/c6-5(7)3-1-2-4-11(8,9)10/h1-4H2,(H,6,7)(H,8,9,10)",pKa2(COOH),5.04,25,"I=0.007-0.04, mixed constant",E3bg,Approximate,B58,,,"pentanoic acid, 5-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2722,S=C(S)N1CCNCC1,"InChI=1S/C5H10N2S2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)",pKa1,7.97,15,From pH and conductivity measurements on Na-salt,,,P86,,,1-Piperazinecarbodithioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2722,S=C(S)N1CCNCC1,"InChI=1S/C5H10N2S2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)",pKa1,7.63,25,From pH and conductivity measurements on Na-salt,,,P86,,,1-Piperazinecarbodithioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2722,S=C(S)N1CCNCC1,"InChI=1S/C5H10N2S2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)",pKa1,7.85,40,From pH and conductivity measurements on Na-salt,,,P86,,,1-Piperazinecarbodithioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2723,CCC(CC)=NO,"InChI=1S/C5H11NO/c1-3-5(4-2)6-7/h7H,3-4H2,1-2H3",pKa1,12.6,25,,KIN,Uncertain,K28,,,3-Pentanone oxime,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2724,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKaH1,2.24,20,"C=0.002, I=0.1(KCl)",E3bg,Uncertain,G16,,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Valine,serjeant,,AH,, -serjeant2724,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.65,20,"C=0.002, I=0.1(KCl)",E3bg,Approximate,G16,,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Valine,serjeant,,A,20 (assumed), -serjeant2724,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKaH1,2.35,25,"C=0.002, I=0.1(KCl)",ROT,Approximate,R12,,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Valine,serjeant,,AH,, -serjeant2724,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.62,25,"C=0.002, I=0.1(KCl)",ROT,Approximate,R12,,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Valine,serjeant,,A,, -serjeant2724,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.59,19.5,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Valine,serjeant,,A,, -serjeant2724,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.44,25,"I=0.16(KNO3), mixed constant",E3bg,Approximate,M72,Thermodynamic quantities are also given,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Valine,serjeant,,A,, -serjeant2725,CC(CCN)C(=O)O,"InChI=1S/C5H11NO2/c1-4(2-3-6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",pKaH1,4.17,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-2-methyl-",['manual_inconsistent'],1,,serjeant,,AH,, -serjeant2725,CC(CCN)C(=O)O,"InChI=1S/C5H11NO2/c1-4(2-3-6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",pKa1,10.45,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-2-methyl-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2726,CCCCC(=O)NO,"InChI=1S/C5H11NO2/c1-2-3-4-5(7)6-8/h8H,2-4H2,1H3,(H,6,7)",pKa1,9.37,30.5,"C=0.001, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,Pentanohydroxamic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2727,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa2,9.87,20,"C=0.001, mixed constant",E3bg,Approximate,P28,,,"pentanoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Norvaline,serjeant,,A,, -serjeant2728,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKaH1,4.26,10,"I=0.5(KNO3), concentration constant",E3bg,Approximate,C50,,,"pentanoic acid, 5-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Valeric acid 5-amino,serjeant,,AH,, -serjeant2728,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKaH1,4.25,40,"I=0.5(KNO3), concentration constant",E3bg,Approximate,C50,,,"pentanoic acid, 5-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Valeric acid 5-amino,serjeant,,AH,, -serjeant2728,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKa1,10.71,25,I=0.5(NaCl),E3bg,Uncertain,S109,,,"pentanoic acid, 5-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Valeric acid 5-amino,serjeant,,A,, -serjeant2728,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKa1,10.66,25,"I=0.5(KNO3), concentration constant",E3bg,Approximate,T23,,,"pentanoic acid, 5-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Valeric acid 5-amino,serjeant,,A,, -serjeant2729,C[S+](C)CCC(=O)O,"InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3/p+1",pKa1,3.35,,Conditions not stated,E3bg,Uncertain,K34,,,"propanoic acid, 3-dimethylsulfonio-",['manual_inconsistent'],1,Dimethylpropiothetin,serjeant,,A,, -serjeant2730,CCCCC[PH](=O)O,"InChI=1S/C5H13O2P/c1-2-3-4-5-8(6)7/h8H,2-5H2,1H3,(H,6,7)",pKa1,2.73,25,"C=0.01, mixed constant",E3bg,Uncertain,K50,,,1-oxide-Phosphacyclohexan-1-ol-,"['chemaxon_nickname1', 'manual_only_one']",2,Pentamethylenephosphinic acid,serjeant,,A,, -serjeant2732,O=C[C@H](O)[C@H](O)[C@H](O)C(O)OP(=O)(O)O,"InChI=1S/C5H11O9P/c6-1-2(7)3(8)4(9)5(10)14-15(11,12)13/h1-5,7-10H,(H2,11,12,13)/t2-,3-,4-,5?/m0/s1",pKa3,13.05,25,,CAL,Uncertain,I34,Thermodynamic quantities also given,,D-Ribos-5-yl dihydrogen phosphate,['manual_inconsistent'],1,Ribose-5-phosphoric acid,serjeant,,A,, -serjeant2733,CCCCNC(=S)S,"InChI=1S/C5H11NS2/c1-2-3-4-6-5(7)8/h2-4H2,1H3,(H2,6,7,8)",pKa1,2.9,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,T66,,,"methanedithioic acid, butylamino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,"Dithiocarbamic acid, N-butyl",serjeant,,A,, -serjeant2733,CCCCNC(=S)S,"InChI=1S/C5H11NS2/c1-2-3-4-6-5(7)8/h2-4H2,1H3,(H2,6,7,8)",pKa1,2.75,21,Compound unstable in acid solution,E,Uncertain,T66,,,"methanedithioic acid, butylamino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,"Dithiocarbamic acid, N-butyl",serjeant,,A,21 (assumed), -serjeant2735,CC(=NO)C(C)(C)N,"InChI=1S/C5H12N2O/c1-4(7-8)5(2,3)6/h8H,6H2,1-3H3",pKa1,9.09,25,I=0.002,CAL,Uncertain,W8,Thermodynamic quantities are also given,,"2-Butanone oxime, 3-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2736,NCCC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa1,8.98,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,C63,,,"pentanoic acid, 2,5-diamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ornithine,serjeant,,A,, -serjeant2736,NCCC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa2,10.73,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,C63,,,"pentanoic acid, 2,5-diamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ornithine,serjeant,,A,, -serjeant2737,CC(C(=O)NO)N(C)C,"InChI=1S/C5H12N2O2/c1-4(7(2)3)5(8)6-9/h4,9H,1-3H3,(H,6,8)",pKa1,6.8,25,"C=0.02, I=0.1 (KCl), mixed constant",E3bg,Uncertain,M66,,,"propanohydroxamic acid, 2-dimethylamino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2738,CN(C)CCC(=O)NO,"InChI=1S/C5H12N2O2/c1-7(2)4-3-5(8)6-9/h9H,3-4H2,1-2H3,(H,6,8)",pKa1,7.85,25,"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,"propanohydroxamic acid, 3-dimethylamino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2739,NC(CCCNO)C(=O)O,"InChI=1S/C5H12N2O3/c6-4(5(8)9)2-1-3-7-10/h4,7,10H,1-3,6H2,(H,8,9)",pKa2,5.6,25,,E3bg,Uncertain,R40,,,"pentanoic acid, 2-amino-5-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2739,NC(CCCNO)C(=O)O,"InChI=1S/C5H12N2O3/c6-4(5(8)9)2-1-3-7-10/h4,7,10H,1-3,6H2,(H,8,9)",pKa3,9.4,25,,E3bg,Uncertain,R40,,,"pentanoic acid, 2-amino-5-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2740,O=S(=O)(O)CCSCC(S)CS,"InChI=1S/C5H12O3S4/c6-12(7,8)2-1-11-4-5(10)3-9/h5,9-10H,1-4H2,(H,6,7,8)",pKa2,8.8,,,E3b,,P67,,,"3-Thiahexanesulfonic acid, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2740,O=S(=O)(O)CCSCC(S)CS,"InChI=1S/C5H12O3S4/c6-12(7,8)2-1-11-4-5(10)3-9/h5,9-10H,1-4H2,(H,6,7,8)",pKa3,12.03,,,E3b,,P67,,,"3-Thiahexanesulfonic acid, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2740,O=S(=O)(O)CCSCC(S)CS,"InChI=1S/C5H12O3S4/c6-12(7,8)2-1-11-4-5(10)3-9/h5,9-10H,1-4H2,(H,6,7,8)",pKa2,8.8,,,,,P66,,,"3-Thiahexanesulfonic acid, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2740,O=S(=O)(O)CCSCC(S)CS,"InChI=1S/C5H12O3S4/c6-12(7,8)2-1-11-4-5(10)3-9/h5,9-10H,1-4H2,(H,6,7,8)",pKa3,11.14,,,,,P66,,,"3-Thiahexanesulfonic acid, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2741,C[N+](C)(C)CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H12N3O4/c1-8(2,3)4-5(6(9)10)7(11)12/h5H,4H2,1-3H3/q+1",pKa1,-1.87,20,Aqueous HClO4 Ho value,O6,Uncertain,T58a,,,"N,N,N-Trimethyl-N-(2,2-dinitroethyl)ammonium cation",['manual_no_smiles'],1,,serjeant,,A,,HClO4 -serjeant2742,O=S(=O)(O)CCOCC(S)CS,"InChI=1S/C5H12O4S3/c6-12(7,8)2-1-9-3-5(11)4-10/h5,10-11H,1-4H2,(H,6,7,8)",pKa2,8.82,,,,,P66,,,"3-Oxahexanesulfonic acid,5,6-dimercapto-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant2742,O=S(=O)(O)CCOCC(S)CS,"InChI=1S/C5H12O4S3/c6-12(7,8)2-1-9-3-5(11)4-10/h5,10-11H,1-4H2,(H,6,7,8)",pKa3,11.48,,,,,P66,,,"3-Oxahexanesulfonic acid,5,6-dimercapto-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant2742,O=S(=O)(O)CCOCC(S)CS,"InChI=1S/C5H12O4S3/c6-12(7,8)2-1-9-3-5(11)4-10/h5,10-11H,1-4H2,(H,6,7,8)",pKa2,8.91,,,E3b,,P56,,,"3-Oxahexanesulfonic acid,5,6-dimercapto-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant2742,O=S(=O)(O)CCOCC(S)CS,"InChI=1S/C5H12O4S3/c6-12(7,8)2-1-9-3-5(11)4-10/h5,10-11H,1-4H2,(H,6,7,8)",pKa3,11.35,,,E3b,,P56,,,"3-Oxahexanesulfonic acid,5,6-dimercapto-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant2743,O=S(=O)(O)CCS(=O)(=O)CC(S)CS,"InChI=1S/C5H12O5S4/c6-13(7,4-5(12)3-11)1-2-14(8,9)10/h5,11-12H,1-4H2,(H,8,9,10)",pKa2,8.83,,,,,"E3b, P67",,,"3-Thiahexanesulfonic acid, 3,3-dioxide, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2743,O=S(=O)(O)CCS(=O)(=O)CC(S)CS,"InChI=1S/C5H12O5S4/c6-13(7,4-5(12)3-11)1-2-14(8,9)10/h5,11-12H,1-4H2,(H,8,9,10)",pKa3,10.85,,,,,"E3b, P67",,,"3-Thiahexanesulfonic acid, 3,3-dioxide, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2744,CCC(C)(S)CN,"InChI=1S/C5H13NS/c1-3-5(2,7)4-6/h7H,3-4,6H2,1-2H3",pKaH1,8.19,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Butanethiol, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2744,CCC(C)(S)CN,"InChI=1S/C5H13NS/c1-3-5(2,7)4-6/h7H,3-4,6H2,1-2H3",pKa1,10.94,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Butanethiol, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2745,CCCC(S)CN,"InChI=1S/C5H13NS/c1-2-3-5(7)4-6/h5,7H,2-4,6H2,1H3",pKaH1,8.32,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Pentanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2745,CCCC(S)CN,"InChI=1S/C5H13NS/c1-2-3-5(7)4-6/h5,7H,2-4,6H2,1H3",pKa1,11.05,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Pentanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2746,Nc1ncc(Sc2ccccc2N)c(O)n1,"InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)",pKa1,2.72,25,mixed constant,E3bg,Uncertain,Z3,,,"1,2-Dicarbadodecaborane(12)-1-carboxylic acid, 2-vinyl-",['manual_no_smiles'],1,"Barenecarboxylic acid, vinyl",serjeant,,A,, -serjeant2747,Nc1ncc(Sc2ccccc2N)c(O)n1,"InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)",pKa1,2.33,25,Mixed constant,E3bg,Uncertain,Z3,,,"1,2-Dicarbadodecaborane(12)-1-carboxylic acid, 2-methoxymethyl-",['manual_no_smiles'],1,Barenecarboxylic acid methoxymethyl,serjeant,,A,, -serjeant2748,O=C1N=C(O)C(Cl)=CC1(Cl)Cl,"InChI=1S/C5H2Cl3NO2/c6-2-1-5(7,8)4(11)9-3(2)10/h1H,(H,9,10,11)",pKa1,6.53,20,"C=10-4, I=0.013",O5,Approximate,S100,,,"2-Pyridinone, 3,3,5-trichloro-2,3-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Glutaconimide, α,α,γ-trichloro",serjeant,,A,, -serjeant2749,O=C1N=C(O)C(Br)=CC1(Br)Br,"InChI=1S/C5H2Br3NO2/c6-2-1-5(7,8)4(11)9-3(2)10/h1H,(H,9,10,11)",pKa1,6.78,20,"C=0.0001, I=0.01",,Approximate,S100,,,"2-Pyridinone, 3,3,5-tribromo-2,3-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Glutaconimide α,α,γ-tribromo",serjeant,,A,, -serjeant2750,O=c1[nH]cc(C(F)(F)F)c(=O)[nH]1,"InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)",pKa1,7.35,,,O5,Uncertain,G33,,,"pyrimidine-2,4(1H,3H)-dione, 5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2751,O=c1cc(C(F)(F)F)[nH]c(=O)[nH]1,"InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)",pKa1,5.7,,,O5,Uncertain,G20,,,"pyrimidine-2,4(1H,3H)-dione, 6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2751,O=c1cc(C(F)(F)F)[nH]c(=O)[nH]1,"InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)",pKa2,13,,,O5,Uncertain,G20,,,"pyrimidine-2,4(1H,3H)-dione, 6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2752,O=C(O)c1ccc(Cl)s1,"InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)",pKa1,3.41,25,"C=0.005, mixed constant",,Uncertain,I3,,,"2-Thiophenecarboxylic acid, 5-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2752,O=C(O)c1ccc(Cl)s1,"InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)",pKa1,3.22,25,"C=0.005, mixed constant",E3bg,Approximate,B188,Value in mixed solvent is also given,,"2-Thiophenecarboxylic acid, 5-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2753,O=C(O)c1ccc(Cl)[se]1,"InChI=1S/C5H3ClO2Se/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)",pKa1,3.3,25,,,,S99,,,"2-Selenofurancarboxylic acid, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2754,O=C(O)c1cc(Br)cs1,"InChI=1S/C5H3BrO2S/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H,7,8)",pKa1,3.11,25,C=0.01,E3bg,Approximate,O28,,,"2-Thiophenecarboxylic acid, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2755,O=C(O)c1ccc(Br)s1,"InChI=1S/C5H3BrO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)",pKa1,3.3,25,"C=0.005, mixed constant",,Uncertain,I3,,,"2-Thiophenecarboxylic acid, 5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2755,O=C(O)c1ccc(Br)s1,"InChI=1S/C5H3BrO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)",pKa1,3.19,25,"C=0.005, mixed constant",E3bg,Approximate,B188,Value in mixed solvent is also given,,"2-Thiophenecarboxylic acid, 5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2756,O=C(O)c1cc(Br)c[se]1,"InChI=1S/C5H3BrO2Se/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H,7,8)",pKa1,3.14,25,,,,S99,,,"2-Selenofurancarboxylic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2757,O=C(O)c1ccc(Br)[se]1,"InChI=1S/C5H3BrO2Se/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)",pKa1,3.27,25,,,,S99,,,"2-Selenofurancarboxylic acid, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2758,O=C(O)c1cc([N+](=O)[O-])cs1,"InChI=1S/C5H3NO4S/c7-5(8)4-1-3(2-11-4)6(9)10/h1-2H,(H,7,8)",pKa1,2.86,25,C=0.01,E3bg,Approximate,O28,,,"2-Thiophenecarboxylic acid, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2758,O=C(O)c1cc([N+](=O)[O-])cs1,"InChI=1S/C5H3NO4S/c7-5(8)4-1-3(2-11-4)6(9)10/h1-2H,(H,7,8)",pKa1,2.81,25,C=0.01,,Uncertain,I3,,,"2-Thiophenecarboxylic acid, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2759,O=C(O)c1ccc([N+](=O)[O-])s1,"InChI=1S/C5H3NO4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)",pKa1,2.68,25,,,Uncertain,I3,,,"2-Thiophenecarboxylic acid, 5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2760,O=C(O)c1cc([N+](=O)[O-])c[se]1,"InChI=1S/C5H3NO4Se/c7-5(8)4-1-3(2-11-4)6(9)10/h1-2H,(H,7,8)",pKa1,2.74,25,,,,S99,,,"2-Selenofurancarboxylic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2761,O=C(O)c1ccc([N+](=O)[O-])[se]1,"InChI=1S/C5H3NO4Se/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)",pKa1,2.63,25,,,,S99,,,"2-Selenofurancarboxylic acid, 5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2762,O=C(O)c1[nH]c(=O)[nH]c(=O)c1Br,"InChI=1S/C5H3BrN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)",pKaH1,2.38,25,"I=0.1 [(CH3)4NBr], mixed constants",E3bg,Approximate,T63,,,"4-Pyrimidinecarboxylic acid, 5-bromo-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2762,O=C(O)c1[nH]c(=O)[nH]c(=O)c1Br,"InChI=1S/C5H3BrN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)",pKa1,7.33,25,"I=0.1 [(CH3)4NBr], mixed constants",E3bg,Approximate,T63,,,"4-Pyrimidinecarboxylic acid, 5-bromo-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2762,O=C(O)c1[nH]c(=O)[nH]c(=O)c1Br,"InChI=1S/C5H3BrN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)",pKaH1,2.21,,Conditions not stated,E3bg,Uncertain,C81,,,"4-Pyrimidinecarboxylic acid, 5-bromo-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2762,O=C(O)c1[nH]c(=O)[nH]c(=O)c1Br,"InChI=1S/C5H3BrN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)",pKa1,7.59,,Conditions not stated,E3bg,Uncertain,C81,,,"4-Pyrimidinecarboxylic acid, 5-bromo-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2764,O=c1[nH]c(=S)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)",pKa1,6.2,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2764,O=c1[nH]c(=S)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)",pKa2,11.4,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2765,O=C(O)c1cc(Cl)c[nH]1,"InChI=1S/C5H4ClNO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)",pKa1,4.07,25,C=0.01,E3bg,Approximate,F43,,,"2-Pyrrolecarboxylic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2766,O=C(O)c1ccc(Cl)[nH]1,"InChI=1S/C5H4ClNO2/c6-4-2-1-3(7-4)5(8)9/h1-2,7H,(H,8,9)",pKa1,4.32,25,C=0.01,E3bg,Approximate,F43,,,"2-Pyrrolecarboxylic acid, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2767,O=C(O)c1cc(Br)c[nH]1,"InChI=1S/C5H4BrNO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)",pKa1,4.06,25,C=0.01,E3bg,Approximate,F43,,,"2-Pyrrolecarboxylic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2768,O=C(O)c1ccc(Br)[nH]1,"InChI=1S/C5H4BrNO2/c6-4-2-1-3(7-4)5(8)9/h1-2,7H,(H,8,9)",pKa1,4.17,25,C=0.01,E3bg,Approximate,F43,,,"2-Pyrrolecarboxylic acid, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2769,On1ccccc1=S,"InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H",pKaH1,-1.95,,C=0.00005,O5,Uncertain,J18,,,"pyridine-2(1H)-thione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2769,On1ccccc1=S,"InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H",pKa1,4.67,not_stated,C=0.024,E3bg,Uncertain,J18,,,"pyridine-2(1H)-thione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2769,On1ccccc1=S,"InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H",pKa1,4.6,25,"I=0.005, concentration constant",E3bg,Uncertain,S127,,,"pyridine-2(1H)-thione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2770,On1ccc(=S)cc1,"InChI=1S/C5H5NOS/c7-6-3-1-5(8)2-4-6/h1-4,7H",pKaH1,1.53,not_stated,C=6.8x10-5,O5,Uncertain,J18,,,"pyridine-4(1H)-thione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2770,On1ccc(=S)cc1,"InChI=1S/C5H5NOS/c7-6-3-1-5(8)2-4-6/h1-4,7H",pKa1,3.82,not_stated,C=0.021,E3bg,Uncertain,J18,,,"pyridine-4(1H)-thione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2771b,ON=Cc1cccs1,"InChI=1S/C5H5NOS/c7-6-4-5-2-1-3-8-5/h1-4,7H",pKa1,10.76,25,"C=5x10-5, I=0.1",O5,Approximate,T6,,,2-Thiophenecarbaldehyde oxime,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2772,Cn1nnc2[nH]c(=S)[nH]c(=O)c21,"InChI=1S/C5H5N5OS/c1-10-2-3(8-9-10)6-5(12)7-4(2)11/h1H3,(H2,6,7,11,12)",pKa1,6.73,20,C=0.00004,O5,Approximate,A40,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(4H)-one, 5,6-dihydro-1-methyl-5-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2773,O=C(NO)c1cccs1,"InChI=1S/C5H5NO2S/c7-5(6-8)4-2-1-3-9-4/h1-3,8H,(H,6,7)",pKa1,7.77,not_stated,Mixed constant,E3d,Uncertain,M84,,,2-Thiophenecarbohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2774,Cn1cc(Br)c(=O)[nH]c1=O,"InChI=1S/C5H5BrN2O2/c1-8-2-3(6)4(9)7-5(8)10/h2H,1H3,(H,7,9,10)",pKa1,8.3,20,"I=0.05-0.1, mixed constant",O5,Uncertain,B64,,,"pyrimidine-2,4(1H,3H)-dione, 5-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20-22, -serjeant2775,Cn1c(=O)[nH]cc(Br)c1=O,"InChI=1S/C5H5BrN2O2/c1-8-4(9)3(6)2-7-5(8)10/h2H,1H3,(H,7,10)",pKa1,8.3,20,"I=0.05-0.1, mixed constant",O5,Uncertain,B64,,,"pyrimidine-2,4(1H,3H)-dione, 5-bromo-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20-22, -serjeant2776,Cc1c[nH]c(=S)[nH]c1=O,"InChI=1S/C5H6N2OS/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",pKa1,8.29,25,C=0.001,E3bg,Approximate,J17,,,"pyrimidin-4(1H)-one, 2,3-dihydro-5-methyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2776,Cc1c[nH]c(=S)[nH]c1=O,"InChI=1S/C5H6N2OS/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",pKa1,7.8,25,"C=0.0001, mixed constant -Values (V.uncert.) are given at other temperatures",O5,Uncertain,G2,,,"pyrimidin-4(1H)-one, 2,3-dihydro-5-methyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2777,Cc1cc(=O)[nH]c(=S)[nH]1,"InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)",pKa1,7.94,25,"C=0.0001, mixed constant -Values (V.uncert.) are given at other temperatures",O5,Uncertain,G2,,,"pyrimidin-4(1H)-one, 2,3-dihydro-6-methyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2778,CSc1cc(=O)nc[nH]1,"InChI=1S/C5H6N2OS/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)",pKa1,8.52,20,C=0.005,E3bg,Approximate,B130,,,"pyrimidin-4(1H)-one, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2780,O=P(O)(O)Oc1cccnc1,"InChI=1S/C5H6NO4P/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H2,7,8,9)",pKa1,3.86,25,I=0.1(KNO3),E3bg,Approximate,M118,,,Pyridin-3-yl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2780,O=P(O)(O)Oc1cccnc1,"InChI=1S/C5H6NO4P/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H2,7,8,9)",pKa2,5.64,25,I=0.1(KNO3),E3bg,Approximate,M118,,,Pyridin-3-yl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2780,O=P(O)(O)Oc1cccnc1,"InChI=1S/C5H6NO4P/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H2,7,8,9)",pKa1,3.85,,I=0.1(KNO3),,,M113,,,Pyridin-3-yl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2780,O=P(O)(O)Oc1cccnc1,"InChI=1S/C5H6NO4P/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H2,7,8,9)",pKa2,5.62,,I=0.1(KNO3),,,M113,,,Pyridin-3-yl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2781,CS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C5H6N2O4S/c1-12(10,11)4-2-3(8)6-5(9)7-4/h2H,1H3,(H2,6,7,8,9)",pKa1,4.68,25,"Titrant (CH3), NOH4",E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 6-mesyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2781,CS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C5H6N2O4S/c1-12(10,11)4-2-3(8)6-5(9)7-4/h2H,1H3,(H2,6,7,8,9)",pKa1,4.73,25,C=0.005,E3bg,Approximate,G45,,,"pyrimidine-2,4(1H,3H)-dione, 6-mesyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2782,O=[N+]([O-])C(CCCC(Cl)(Cl)Cl)[N+](=O)[O-],"InChI=1S/C5H7Cl3N2O4/c6-5(7,8)3-1-2-4(9(11)12)10(13)14/h4H,1-3H2",pKa1,4.79,20,,O5,Approximate,T58a,,,"pentane, 1,1,1-trichloro-5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2783,CC1(C)NC(=S)NC1=O,"InChI=1S/C5H8N2OS/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9)",pKa1,8.71,18,I=0.01,O5,Uncertain,E4,,,"imidazolidin-4-one, 5,5-dimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18+3, -serjeant2784,CC(CCC(=O)O)(N(F)F)N(F)F,"InChI=1S/C5H8F4N2O2/c1-5(10(6)7,11(8)9)3-2-4(12)13/h2-3H2,1H3,(H,12,13)",pKa1,4.01,25,mixed constant,E3bg,Approximate,B37,,,"pentanoic acid, 4,4-bis(difluoramino)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2785,CC(CCC([N+](=O)[O-])[N+](=O)[O-])(N(F)F)N(F)F,"InChI=1S/C5H8F4N4O4/c1-5(12(6)7,13(8)9)3-2-4(10(14)15)11(16)17/h4H,2-3H2,1H3",pKa1,3.87,25,mixed constant,O5,Approximate,B37,,,"pentane, 2,2-bis(difluoramino)-5,5-dinitro-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2786,S=C(S)N1CCOCC1,"InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)",pKa1,5.65,15,From pH measurements on different concentrations of Na-salt,,,D24,,,1-Oxa-4-azacyclohexane-4-carbodithioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Morpholine-4-carbodithioic-acid,serjeant,,A,, -serjeant2786,S=C(S)N1CCOCC1,"InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)",pKa1,5.19,25,From pH measurements on different concentrations of Na-salt,,,D24,,,1-Oxa-4-azacyclohexane-4-carbodithioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Morpholine-4-carbodithioic-acid,serjeant,,A,, -serjeant2786,S=C(S)N1CCOCC1,"InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)",pKa1,4.73,40,From pH measurements on different concentrations of Na-salt,,,D24,,,1-Oxa-4-azacyclohexane-4-carbodithioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Morpholine-4-carbodithioic-acid,serjeant,,A,, -serjeant2786,S=C(S)N1CCOCC1,"InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)",pKa1,5.45,15,From pH and conductivity measurements on Na-salt solutions,,,D24,,,1-Oxa-4-azacyclohexane-4-carbodithioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Morpholine-4-carbodithioic-acid,serjeant,,A,,Na-salt -serjeant2786,S=C(S)N1CCOCC1,"InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)",pKa1,5.16,25,From pH and conductivity measurements on Na-salt solutions,,,D24,,,1-Oxa-4-azacyclohexane-4-carbodithioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Morpholine-4-carbodithioic-acid,serjeant,,A,,Na-salt -serjeant2786,S=C(S)N1CCOCC1,"InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)",pKa1,4.65,40,From pH and conductivity measurements on Na-salt solutions,,,D24,,,1-Oxa-4-azacyclohexane-4-carbodithioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Morpholine-4-carbodithioic-acid,serjeant,,A,,Na-salt -serjeant2787,CN(C)C(=S)SCC(=O)O,"InChI=1S/C5H9NO2S2/c1-6(2)5(9)10-3-4(7)8/h3H2,1-2H3,(H,7,8)",pKa1,3.32,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J9,,,"3-Thia-5-azahexanoic acid, 5-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2787,CN(C)C(=S)SCC(=O)O,"InChI=1S/C5H9NO2S2/c1-6(2)5(9)10-3-4(7)8/h3H2,1-2H3,(H,7,8)",pKa1,3.38,25,"I=0.1(NaClO4), concentration constant",O2,Approximate,J9,,,"3-Thia-5-azahexanoic acid, 5-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant2788,CSC(=S)N(C)CC(=O)O,"InChI=1S/C5H9NO2S2/c1-6(3-4(7)8)5(9)10-2/h3H2,1-2H3,(H,7,8)",pKa1,2.93,25,"I=0.1(NaClO4), concentration constant",E3bg,Uncertain,J9,,,"5-Thia-3-azahexanoic acid, 3-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2788,CSC(=S)N(C)CC(=O)O,"InChI=1S/C5H9NO2S2/c1-6(3-4(7)8)5(9)10-2/h3H2,1-2H3,(H,7,8)",pKa1,3.04,25,"I=0.1(NaClO4), concentration constant",O2,Uncertain,J9,,,"5-Thia-3-azahexanoic acid, 3-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant2789,CN(C)C(=S)OCC(=O)O,"InChI=1S/C5H9NO3S/c1-6(2)5(10)9-3-4(7)8/h3H2,1-2H3,(H,7,8)",pKa1,2.87,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J9,,,"3-Oxa-5-azahexanoic acid, 5-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2790,CC(=O)N[C@@H](CS)C(=O)O,"InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1",pK(SH),9.52,30,"C=0.005, I=0.3(KCl)",E3bg,Approximate,F42,,,"propanoic acid, 2-acetylamino-3-mercapto-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Cysteine, N-acetyl",serjeant,,other,, -serjeant2791,CN(C)C(=O)SCC(=O)O,"InChI=1S/C5H9NO3S/c1-6(2)5(9)10-3-4(7)8/h3H2,1-2H3,(H,7,8)",pKa1,3.49,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J9,,,"3-Thia-5-azahexanoic acid, 5-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2791,CN(C)C(=O)SCC(=O)O,"InChI=1S/C5H9NO3S/c1-6(2)5(9)10-3-4(7)8/h3H2,1-2H3,(H,7,8)",pKa1,3.55,25,"I=0.1(NaClO4), concentration constant",O2,Approximate,J9,,,"3-Thia-5-azahexanoic acid, 5-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant2791b,CN(C)CC(O)C(F)(F)F,"InChI=1S/C5H10F3NO/c1-9(2)3-4(10)5(6,7)8/h4,10H,3H2,1-2H3",pKa1,12.56,,Conditions not stated,E3bg,Uncertain,R26,,,"2-Propanol, 1-dimethylamino-3,3,3-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2791c,CN(C)C(=S)NCC(=O)O,"InChI=1S/C5H10N2O2S/c1-7(2)5(10)6-3-4(8)9/h3H2,1-2H3,(H,6,10)(H,8,9)",pKa1,3.71,25,"I=0.1(NaClO4), concentration constant",O2,Approximate,J9,,,"3,5-Diazahexanoic acid, 5-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2792,O=C(O)CN(CC(=O)O)CP(=O)(O)O,"InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)",pKa2,5.8,30,"I=0.1 (KCl), concentration constants",E3bg,Approximate,O4,,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-phosphonomethyl",serjeant,,A,, -serjeant2792,O=C(O)CN(CC(=O)O)CP(=O)(O)O,"InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)",pKa3,10.64,30,"I=0.1 (KCl), concentration constants",E3bg,Approximate,O4,,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-phosphonomethyl",serjeant,,A,, -serjeant2792,O=C(O)CN(CC(=O)O)CP(=O)(O)O,"InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)",pKaH1,2,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S36,,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-phosphonomethyl",serjeant,,AH,, -serjeant2792,O=C(O)CN(CC(=O)O)CP(=O)(O)O,"InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)",pKa1,2.25,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S36,,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-phosphonomethyl",serjeant,,A,, -serjeant2792,O=C(O)CN(CC(=O)O)CP(=O)(O)O,"InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)",pKa2,5.57,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S36,,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-phosphonomethyl",serjeant,,A,, -serjeant2792,O=C(O)CN(CC(=O)O)CP(=O)(O)O,"InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)",pKa3,10.76,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S36,,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-phosphonomethyl",serjeant,,A,, -serjeant2793,CNC(=S)OC(C)C,"InChI=1S/C5H11NOS/c1-4(2)7-5(8)6-3/h4H,1-3H3,(H,6,8)",pK(NH),11.56,20,C=0.01,E,,L61,,,O-Isopropyl methylaminomethanethioate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"O-Isopropyl thiocarbamate, N-methyl",serjeant,,other,, -serjeant2794,CC(C)(S)C(N)C(=O)O,"InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)",pKa2,8.03,20,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,P33,,,"butanoic acid, 2-amino-3-mercapto-3-methyl-",['manual_inconsistent'],1,Penicillamine,serjeant,,A,, -serjeant2794,CC(C)(S)C(N)C(=O)O,"InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)",pKa3,10.68,20,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,P33,,,"butanoic acid, 2-amino-3-mercapto-3-methyl-",['manual_inconsistent'],1,Penicillamine,serjeant,,A,, -serjeant2795,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.17,20,"I=0.15(NaClO4), concentration constants",E3bg,Approximate,H23,,,"butanoic acid, 2-amino-4-methylthio-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,L-Methionine,serjeant,,AH,, -serjeant2795,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.2,20,"I=0.15(NaClO4), concentration constants",E3bg,Approximate,H23,,,"butanoic acid, 2-amino-4-methylthio-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,L-Methionine,serjeant,,A,, -serjeant2795,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.2,,"I=0.15(NaClO4), concentration constants",,Uncertain,K34,,,"butanoic acid, 2-amino-4-methylthio-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,L-Methionine,serjeant,,AH,, -serjeant2795,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.2,,pk1 was determined from infrared measurements in D2O and corrected to the corresponding value in water by subtracting 0.5 pK unit,E3bg/O5,Uncertain,K34,,,"butanoic acid, 2-amino-4-methylthio-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,L-Methionine,serjeant,,A,,D2O -serjeant2798,CSCCC(N)C(=O)NO,"InChI=1S/C5H12N2O2S/c1-10-3-2-4(6)5(8)7-9/h4,9H,2-3,6H2,1H3,(H,7,8)",pKa1,6.6,25,"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,2-amino-4-methylthio- Butanohydroxamic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25(?), -serjeant2799,NCCSSCC(N)C(=O)O,"InChI=1S/C5H12N2O2S2/c6-1-2-10-11-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)",pKa2,8.28,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Uncertain,H23,,,"4,5-Dithiaheptanoic, acid, 2,7-diamino-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant2799,NCCSSCC(N)C(=O)O,"InChI=1S/C5H12N2O2S2/c6-1-2-10-11-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)",pKa3,9.3,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Uncertain,H23,,,"4,5-Dithiaheptanoic, acid, 2,7-diamino-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant2800,CCCCOP(C)(=S)S,"InChI=1S/C5H13OPS2/c1-3-4-5-6-7(2,8)9/h3-5H2,1-2H3,(H,8,9)",pKa1,1.73,20,C=0.005 in 7% ethanol,E3bg,Very uncertain,K6,,,O-Butyl hydrogen methylphosphonodithioate,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,,7% ethanol -serjeant2801,C[N+](C)(C)CC(=O)NO.[Br-],"InChI=1S/C5H12N2O2.BrH/c1-7(2,3)4-5(8)6-9;/h4H2,1-3H3,(H-,6,8,9);1H",pKa1,6.7,25,"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,"acetohydroxamic acid, 2-trimethylammonio-, bromide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25(?), -serjeant2802,CCCCOP(C)(O)=S,"InChI=1S/C5H13O2PS/c1-3-4-5-7-8(2,6)9/h3-5H2,1-2H3,(H,6,9)",pKa1,1.95,20,"C=0.005 in 7% ethanol, 88% thione tautomer",E3bg,Very uncertain,K6,,,O-Butyl O-hydrogen methylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,,7% ethanol -serjeant2803,CCCP(O)(=S)OCC,"InChI=1S/C5H13O2PS/c1-3-5-8(6,9)7-4-2/h3-5H2,1-2H3,(H,6,9)",pKa1,2,20,"C=0.005 in ethanol, 88% thione tautomer",E3bg,Very uncertain,K6,,,O-Ethyl O-hydrogen propylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,, ethanol -serjeant2804,CC(C)COP(C)(O)=S,"InChI=1S/C5H13O2PS/c1-5(2)4-7-8(3,6)9/h5H,4H2,1-3H3,(H,6,9)",pKa1,1.81,20,C=0.005 in 7% ethanol 84% thione tautomer,E3bg,Very uncertain,K6,,,O-Isobutyl O-hydrogen methylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,,7% ethanol -serjeant2805,CCCSP(=O)(O)CC,"InChI=1S/C5H13O2PS/c1-3-5-9-8(6,7)4-2/h3-5H2,1-2H3,(H,6,7)",pKa1,2.13,20,"C=0.005, mixed constant",E3bg,Uncertain,N28,,,S-Propyl hydrogen thylphosphonothioate,['manual_no_smiles'],1,,serjeant,,A,, -serjeant2806,CCN(CC)CP(=O)(O)O,"InChI=1S/C5H14NO3P/c1-3-6(4-2)5-10(7,8)9/h3-5H2,1-2H3,(H2,7,8,9)",pKa5,5.79,25,"I=1(KNO3), concentration constants",E3bg,Uncertain,C18,,,"methylphosphonic acid, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2806,CCN(CC)CP(=O)(O)O,"InChI=1S/C5H14NO3P/c1-3-6(4-2)5-10(7,8)9/h3-5H2,1-2H3,(H2,7,8,9)",pKa6,12.32,25,"I=1(KNO3), concentration constants",E3bg,Uncertain,C18,,,"methylphosphonic acid, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2808,O=P(O)(O)CN(CCO)CCO,"InChI=1S/C5H14NO5P/c7-3-1-6(2-4-8)5-12(9,10)11/h7-8H,1-5H2,(H2,9,10,11)",pKa1,4.98,20,I=0.1(NaClO4),E,,K12,,,"2-Azabutylphosphonic acid, 4-hydroxy-2-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Methylphosphonic acid, N,N-bis (2-hydroxyethyl) amino-",serjeant,,A,, -serjeant2808,O=P(O)(O)CN(CCO)CCO,"InChI=1S/C5H14NO5P/c7-3-1-6(2-4-8)5-12(9,10)11/h7-8H,1-5H2,(H2,9,10,11)",pKa2,9.46,20,I=0.1(NaClO4),E,,K12,,,"2-Azabutylphosphonic acid, 4-hydroxy-2-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Methylphosphonic acid, N,N-bis (2-hydroxyethyl) amino-",serjeant,,A,, -serjeant2809,CCOP(=O)(NS(C)(=O)=O)OCC,"InChI=1S/C5H14NO5PS/c1-4-10-12(7,11-5-2)6-13(3,8)9/h4-5H2,1-3H3,(H,6,7)",pKa1,2.36,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,G19,,,"O-Diethylphosphoramidate, N-mesyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,7% ethanol -serjeant2810,O=c1c(O)c(O)c(=O)c(=O)c1=O,InChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8H,pKa1,5.06,25,"I=0.1(NaClO4), mixed constant",E3bg,Uncertain,B14,," Measured constants include hydration equilibria. Values for anhydrous acid cannot be measured. Anhydrous values possibly pK1<2, pk2<4.7","5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Rhodizonic acid,serjeant,,A,, -serjeant2810,O=c1c(O)c(O)c(=O)c(=O)c1=O,InChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8H,pKa1,4.1,30,Obtained from the points of discontinuity in the linear relations observed when the concentration - dependent reduction potential,E,Uncertain,P84,," Measured constants include hydration equilibria. Values for anhydrous acid cannot be measured. Anhydrous values possibly pK1<2, pk2<4.7","5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Rhodizonic acid,serjeant,,A,, -serjeant2810,O=c1c(O)c(O)c(=O)c(=O)c1=O,InChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8H,pKa2,4.5,30,Obtained from the points of discontinuity in the linear relations observed when the concentration - dependent reduction potential,E,Uncertain,P84,," Measured constants include hydration equilibria. Values for anhydrous acid cannot be measured. Anhydrous values possibly pK1<2, pk2<4.7","5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Rhodizonic acid,serjeant,,A,, -serjeant2810,O=c1c(O)c(O)c(=O)c(=O)c1=O,InChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8H,pKa1,4.25,not_stated,"C=0.00005, I=0.1(KCl)",O5,Uncertain,P14,," Measured constants include hydration equilibria. Values for anhydrous acid cannot be measured. Anhydrous values possibly pK1<2, pk2<4.7","5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Rhodizonic acid,serjeant,,A,, -serjeant2810,O=c1c(O)c(O)c(=O)c(=O)c1=O,InChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8H,pKa2,4.72,not_stated,"C=0.00005, I=0.1(KCl)",O5,Uncertain,P14,," Measured constants include hydration equilibria. Values for anhydrous acid cannot be measured. Anhydrous values possibly pK1<2, pk2<4.7","5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Rhodizonic acid,serjeant,,A,, -serjeant2811,CC#CC#CC(=O)O,"InChI=1S/C6H4O2/c1-2-3-4-5-6(7)8/h1H3,(H,7,8)",pKa1,1.94,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2,4-Hexadiynoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2812,O=C1C=C(O)C(=O)C=C1O,"InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H",pKa1,2.81,25,"I=1.5(HCl-NaCl), concentration constants",O5,Approximate,B42,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2812,O=C1C=C(O)C(=O)C=C1O,"InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H",pKa2,5.22,25,"I=1.5(HCl-NaCl), concentration constants",O5,Approximate,B42,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2812,O=C1C=C(O)C(=O)C=C1O,"InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H",pKa1,2.73,25,"I=1.5(HCl-NaCl), concentration constants",O5,Approximate,W2,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2812,O=C1C=C(O)C(=O)C=C1O,"InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H",pKa2,5.18,25,"I=1.5(HCl-NaCl), concentration constants",O5,Approximate,W2,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2813,O=C(O)c1ccc(=O)oc1,"InChI=1S/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)",pKa1,3.26,25,,C2,Approximate,S10,,,"2H-Pyran-5-carboxylic acid, 2-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2814,O=C(O)c1cc(=O)cco1,"InChI=1S/C6H4O4/c7-4-1-2-10-5(3-4)6(8)9/h1-3H,(H,8,9)",pKa1,1.5,25,,C2,Approximate,S10,,,"4H-Pyran-2-carboxylic acid, 4-oxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2815,O=C(O)c1ccoc1C(=O)O,"InChI=1S/C6H4O5/c7-5(8)3-1-2-11-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1,2.45,,Conditions not stated,E3bg,Uncertain,O1,,,"2,3-Furandicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2815,O=C(O)c1ccoc1C(=O)O,"InChI=1S/C6H4O5/c7-5(8)3-1-2-11-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)",pKa2,7.25,,Conditions not stated,E3bg,Uncertain,O1,,,"2,3-Furandicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2816,O=C(O)c1coc(C(=O)O)c1,"InChI=1S/C6H4O5/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H,7,8)(H,9,10)",pKa1,2.63,,Conditions not stated,E3bg,Uncertain,O1,,,"2,4-Furandicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2816,O=C(O)c1coc(C(=O)O)c1,"InChI=1S/C6H4O5/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H,7,8)(H,9,10)",pKa2,3.77,,Conditions not stated,E3bg,Uncertain,O1,,,"2,4-Furandicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2817,O=C(O)c1ccc(C(=O)O)o1,"InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1,2.6,,Conditions not stated,E3bg,Uncertain,O1,,,"1,5-Furandicarboxylic acid",['manual_no_smiles'],1,,serjeant,,A,, -serjeant2817,O=C(O)c1ccc(C(=O)O)o1,"InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)",pKa2,3.55,,Conditions not stated,E3bg,Uncertain,O1,,,"1,5-Furandicarboxylic acid",['manual_no_smiles'],1,,serjeant,,A,, -serjeant2818,O=C(O)c1cocc1C(=O)O,"InChI=1S/C6H4O5/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1,2.51,,Conditions not stated,E3bg,Uncertain,O1,,,"3,4-Furandicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2818,O=C(O)c1cocc1C(=O)O,"InChI=1S/C6H4O5/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)",pKa2,7.43,,Conditions not stated,E3bg,Uncertain,O1,,,"3,4-Furandicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2818,O=C(O)c1cocc1C(=O)O,"InChI=1S/C6H4O5/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1,1.44,25,C=0.005-0.09,E3bg,Approximate,M11,,,"3,4-Furandicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2818,O=C(O)c1cocc1C(=O)O,"InChI=1S/C6H4O5/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)",pKa2,7.84,25,C=0.005-0.09,E3bg,Approximate,M11,,,"3,4-Furandicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2819,O=C(O)c1occc(=O)c1O,"InChI=1S/C6H4O5/c7-3-1-2-11-5(4(3)8)6(9)10/h1-2,8H,(H,9,10)",pKa1,7.67,25,I=0.14,E3bg,Approximate,T60,,,"4H-Pyran-2-carboxylic acid, 3-hydroxy-4-oxo-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2820,O=C(O)c1cc(=O)c(O)co1,"InChI=1S/C6H4O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1-2,8H,(H,9,10)",pKa2,7.29,,"I=0.5(NaCl), mixed constant",E3bg and O5,Approximate,C46,,,"4H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6,Comenic acid,serjeant,,A,, -serjeant2820,O=C(O)c1cc(=O)c(O)co1,"InChI=1S/C6H4O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1-2,8H,(H,9,10)",pKa1(CO),-2.34,25,"In aq.H2SO4 solutions, Ho scale",O6,Uncertain,C47,,,"4H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6,Comenic acid,serjeant,,A,,aq.H2SO4 -serjeant2820,O=C(O)c1cc(=O)c(O)co1,"InChI=1S/C6H4O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1-2,8H,(H,9,10)",pKa2,7.75,25,I=0.01-0.5(NaCl),E3bg,Approximate,C47,,,"4H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6,Comenic acid,serjeant,,A,25 (assumed), -serjeant2820,O=C(O)c1cc(=O)c(O)co1,"InChI=1S/C6H4O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1-2,8H,(H,9,10)",pKa2,7.68,25,Mixed constant,E3bg,Uncertain,E9,,,"4H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6,Comenic acid,serjeant,,A,room temp, -serjeant2821,O=C1C(O)=C(O)C(=O)C(O)=C1O,"InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H",pKa1,4.8,30,"Method as for No.2810, Ref.P84",E,Uncertain,P84,,,"1,4-Benzoquinone, 2,3,5,6-tetrahydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2821,O=C1C(O)=C(O)C(=O)C(O)=C1O,"InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H",pKa2,6.8,30,"Method as for No.2810, Ref.P84",E,Uncertain,P84,,,"1,4-Benzoquinone, 2,3,5,6-tetrahydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2822,N#Cc1cc2[nH]nnc2nc1N,"InChI=1S/C6H4N6/c7-2-3-1-4-6(9-5(3)8)11-12-10-4/h1H,(H3,8,9,10,11,12)",pKaH1,-0.06,20,C=0.000055,O6,Uncertain,A34,,,"1H-1,2,3-Triazolo[4,5-b]pyridine-6-carbonitrile, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2822,N#Cc1cc2[nH]nnc2nc1N,"InChI=1S/C6H4N6/c7-2-3-1-4-6(9-5(3)8)11-12-10-4/h1H,(H3,8,9,10,11,12)",pKa1,6.53,20,C=0.000055,O5,Approximate,A34,,,"1H-1,2,3-Triazolo[4,5-b]pyridine-6-carbonitrile, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2823,N#CC1C=CC=C1,"InChI=1S/C6H5N/c7-5-6-3-1-2-4-6/h1-4,6H",pKa1,9.78,,Conditions not stated,O5,Uncertain,W10a,,,"2,4-Cyclopentadiene-1-carbonitrile","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2824,c1ccc2[nH]nnc2c1,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",pKa2,8.37,20,I=0.4 (KCl),E & O5,,L62,,,1H-Benzotriazole,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2824,c1ccc2[nH]nnc2c1,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",pKa2,8.11,20,I=0.4 (KCl),E & O5,,L62,,,1H-Benzotriazole,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.994,25,"m=0.0004-0.0008, I=0.01-0.05",O5a,Reliable,F12,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,10.02,25,"C=0.00004, I=0.1",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.97,25,"m=0.04-0.23, I=0.04-0.21",E1a,Approximate,B78,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.9,30,"m=0.04-0.23, I=0.04-0.21",E1a,Approximate,B78,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.78,40,"m=0.04-0.23, I=0.04-0.21",E1a,Approximate,B78,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.66,50,"m=0.04-0.23, I=0.04-0.21",E1a,Approximate,B78,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.55,60,"m=0.04-0.23, I=0.04-0.21",E1a,Approximate,B78,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.86,25,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.98,25,C=0.004-0.04,CAL,Approximate,F8,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.78,25,I=0.1(KCl),E3bg,Approximate,E20,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.8,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are also given, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.98,25,C=0.0002,O5,Approximate,M19,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.78,25,"I=0.1, mixed constant",O5,Approximate,M19,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,10.04,20,C=0.01,E3bg,Approximate,D31,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.79,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,D31,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.85,,"I=0.027(NaClO4), mixed constant",E3bg,Approximate,M5,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,10,25,"I=0.027(NaClO4), mixed constant",O5,Uncertain,W12,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,10.62,25,"I=0.027(NaClO4), mixed constant",O5,Uncertain,W12,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pK(excited),3.62,,pk of electronically excited singlet state calculated assuming pk=9.99 in ground state,FLU/05,Very uncertain,B25,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,10.334,5,"C=0.00004, I=0.1",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,10.248,10,"C=0.00004, I=0.1",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,10.167,15,"C=0.00004, I=0.1",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,10.091,20,"C=0.00004, I=0.1",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.952,30,"C=0.00004, I=0.1",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.853,38,"C=0.00004, I=0.1",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.92,20,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.8,30,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.74,35,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.69,40,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.64,45,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.59,50,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.54,55,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.49,60,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa1,9.34,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,, -serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa2,~12.6,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,30 (assumed), -serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa1,9.37,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B31,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,, -serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa2,13.7,20,"I=0.1(KNO3), mixed constants",E3bg,Uncertain,B31,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,20 (assumed), -serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa1,9.43,20,"I=0.1-0.15(NaClO4), mixed constants",E3bg,Approximate,P30,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,, -serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa2,~13,20,Dianion oxidizes readily in air,O5,Uncertain,P30,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,20 (assumed), -serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa1,9.45,25,Dianion oxidizes readily in air,"E3bg, R3d",Approximate,T38,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,, -serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa2,12.8,25,Dianion oxidizes readily in air,"E3bg, R3d",Uncertain,T38,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,25 (assumed), -serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa1,9.229,25,"C=0.02, I=1.0(KNO3), concentration constants",E3bg,Approximate,T69,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,, -serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa2,13.05,25,"C=0.02, I=1.0(KNO3), concentration constants",E3bg,Uncertain,T69,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,25 (assumed), -serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa1,9.3,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,, -serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa1,9.23,31.5,"I=0.2 (KCl), mixed constant",E3bg,Approximate,S33,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,, -serjeant2827,Oc1cccc(O)c1,"InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H",pKa1,9.2,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Resorcinol,serjeant,,A,, -serjeant2827,Oc1cccc(O)c1,"InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H",pKa2,11.27,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Resorcinol,serjeant,,A,, -serjeant2827,Oc1cccc(O)c1,"InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H",pKa1,9.3,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"1,3-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Resorcinol,serjeant,,A,20-25, -serjeant2827,Oc1cccc(O)c1,"InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H",pKa2,11.06,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"1,3-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Resorcinol,serjeant,,A,20-25, -serjeant2827,Oc1cccc(O)c1,"InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H",pKa1,9.32,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"1,3-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Resorcinol,serjeant,,A,, -serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa1,10.01,13,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, -serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa2,11.66,13,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, -serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa1,9.91,22,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, -serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa2,11.56,22,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, -serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa1,9.91,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, -serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa2,11.56,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, -serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa1,9.97,13.2,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, -serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa2,11.49,13.2,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, -serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa1,9.91,18.7,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, -serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa2,11.44,19.6,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, -serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa1,9.85,25,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, -serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa2,11.39,25.9,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, -serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa1,9.82,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, -serjeant2829b,C(\C=C\C#CC)(=O)O,"InChI=1S/C6H6O2/c1-2-3-4-5-6(7)8/h4-5H,1H3,(H,7,8)/b5-4+",pKa1,4.2,25,"C=0.005, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,2-Hexen-4-ynoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2830,CC=CC#CC(=O)O,"InChI=1S/C6H6O2/c1-2-3-4-5-6(7)8/h2-3H,1H3,(H,7,8)",pKa1,2.67,25,"C=0.005, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,4-Hexen-2-ynoic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2831,C=CC#CCC(=O)O,"InChI=1S/C6H6O2/c1-2-3-4-5-6(7)8/h2H,1,5H2,(H,7,8)",pKa1,3.39,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,5-Hexen-3-ynoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2832,Oc1cccc(O)c1O,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",pKa1,9.28,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyrogallol,serjeant,,A,, -serjeant2832,Oc1cccc(O)c1O,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",pKa2,11.34,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyrogallol,serjeant,,A,, -serjeant2832,Oc1cccc(O)c1O,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",pKa1,9.05,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B31,,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyrogallol,serjeant,,A,, -serjeant2832,Oc1cccc(O)c1O,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",pKa2,11.19,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B31,,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyrogallol,serjeant,,A,, -serjeant2832,Oc1cccc(O)c1O,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",pKa3,~14,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B31,,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyrogallol,serjeant,,A,, -serjeant2832,Oc1cccc(O)c1O,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",pKa1,9.12,31.5,"I=0.2(KCl), mixed constant",E3bg,Approximate,S33,,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyrogallol,serjeant,,A,, -serjeant2833,Oc1ccc(O)c(O)c1,"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H",pKa1,9.08,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,2,4-Benzenetriol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2833,Oc1ccc(O)c(O)c1,"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H",pKa2,11.82,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,2,4-Benzenetriol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2834,Oc1cc(O)cc(O)c1,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H",pKa1,7.97,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3,5-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Phloroglucinol,serjeant,,A,, -serjeant2834,Oc1cc(O)cc(O)c1,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H",pKa2,9.23,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3,5-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Phloroglucinol,serjeant,,A,, -serjeant2835,Cc1occc(=O)c1O,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3",pKaH1,-0.71,25,"in aq. H2SO4, Ho scale",O6,Uncertain,B41,," Variation with I: I = {0.03, 0.25, 0.53, 1.03}, pKa = {7.83, 7.77, 7.73, 7.81}","4H-Pyran-4-one, 3-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,,H2SO4 -serjeant2835,Cc1occc(=O)c1O,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3",pKa1,8.36,5,"I=0.5(NaCl), concentration constant",E3bg & O5,Approximate,B41,," Variation with I: I = {0.03, 0.25, 0.53, 1.03}, pKa = {7.83, 7.77, 7.73, 7.81}","4H-Pyran-4-one, 3-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2835,Cc1occc(=O)c1O,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3",pKaH1,-0.71,25,"in aq. H2SO4, Ho scale",O6,Uncertain,C47,," Variation with I: I = {0.03, 0.25, 0.53, 1.03}, pKa = {7.83, 7.77, 7.73, 7.81}","4H-Pyran-4-one, 3-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,,H2SO4 -serjeant2835,Cc1occc(=O)c1O,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3",pKa1,8.66,25,I=0.01-0.5(NaCl),"E3bg, R4",Approximate,C47,," Variation with I: I = {0.03, 0.25, 0.53, 1.03}, pKa = {7.83, 7.77, 7.73, 7.81}","4H-Pyran-4-one, 3-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant2835,Cc1occc(=O)c1O,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3",pKa1,7.88,25,I=0.01-0.5(NaCl),E3bg,Approximate,M7,," Variation with I: I = {0.03, 0.25, 0.53, 1.03}, pKa = {7.83, 7.77, 7.73, 7.81}","4H-Pyran-4-one, 3-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2837,O=C(O)C1=C(C(=O)O)CC1,"InChI=1S/C6H6O4/c7-5(8)3-1-2-4(3)6(9)10/h1-2H2,(H,7,8)(H,9,10)",pKa1,1.12,25,C=0.05-0.09,E3bg,Approximate,M11,,,"1-Cyclobutene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2837,O=C(O)C1=C(C(=O)O)CC1,"InChI=1S/C6H6O4/c7-5(8)3-1-2-4(3)6(9)10/h1-2H2,(H,7,8)(H,9,10)",pKa2,7.63,25,C=0.05-0.09,E3bg,Approximate,M11,,,"1-Cyclobutene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2839,O=c1c(O)cocc1CO,"InChI=1S/C6H6O4/c7-1-4-2-10-3-5(8)6(4)9/h2-3,7-8H,1H2",pKa1,7.75,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"4H-pyran-4-one, 3-hydroxy-5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20-25, -serjeant2840,Oc1c(O)c(O)c(O)c(O)c1O,InChI=1S/C6H6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-12H,pKa1,9,30,Obtained from the points of discontinuity in the linear relation observed when the concentration dependent reduction potential is plotted against pH,E,Uncertain,P84,,,Benzenehexol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2841a,O=C1C[C@@H]([C@@H](O1)C(=O)O)C(=O)O,"InChI=1S/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)/t2-,4+/m0/s1",pKa1,2.26,28,C=0.034,E3bg,Approximate,G8,,,"oxolane-2,3-dicarboxylic acid, 5-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Tetrahydrofuran-2,3-dicarboxylic acid, 5-oxo",serjeant,,A,, -serjeant2841a,O=C1C[C@@H]([C@@H](O1)C(=O)O)C(=O)O,"InChI=1S/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)/t2-,4+/m0/s1",pKa2,4.5,28,C=0.034,E3bg,Approximate,G8,,,"oxolane-2,3-dicarboxylic acid, 5-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Tetrahydrofuran-2,3-dicarboxylic acid, 5-oxo",serjeant,,A,, -serjeant2841b,O=C1C[C@H]([C@@H](O1)C(=O)O)C(=O)O,"InChI=1S/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)/t2-,4-/m1/s1",pKa1,2.13,28,"C=0.037, mixed constants",E3bg,Approximate,G8,,,"oxolane-2,3-dicarboxylic acid, 5-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Tetrahydrofuran-2,3-dicarboxylic acid, 5-oxo",serjeant,,A,28 (assumed), -serjeant2841b,O=C1C[C@H]([C@@H](O1)C(=O)O)C(=O)O,"InChI=1S/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)/t2-,4-/m1/s1",pKa2,3.95,28,"C=0.037, mixed constants",E3bg,Approximate,G8,,,"oxolane-2,3-dicarboxylic acid, 5-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Tetrahydrofuran-2,3-dicarboxylic acid, 5-oxo",serjeant,,A,28 (assumed), -serjeant2842,Sc1ccccc1,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,6.615,25,m=0.0001,O5a,Reliable,D28,, Other values in K57 and K58,Benzenethiol,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiophenol,serjeant,,A,, -serjeant2842,Sc1ccccc1,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,6.62,23,m=0.0001,O5,Approximate,D9,, Other values in K57 and K58,Benzenethiol,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiophenol,serjeant,,A,, -serjeant2842,Sc1ccccc1,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,6.43,35,I=1.0,O5,Approximate,M81,, Other values in K57 and K58,Benzenethiol,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiophenol,serjeant,,A,, -serjeant2843,O=C(O)C12CC(C1)C2,"InChI=1S/C6H8O2/c7-5(8)6-1-4(2-6)3-6/h4H,1-3H2,(H,7,8)",pKa1,4.09,25,C=0.01,E3dg,Approximate,W28,,,Bicyclo[1.1.1]pentane-1-carboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2844,CC1=C(O)C(C)C1=O,"InChI=1S/C6H8O2/c1-3-5(7)4(2)6(3)8/h3,7H,1-2H3",pKa1,2.8,not_stated,C=0.1,E3bg,Uncertain,W44,,,"2-Cyclobutenone, 3-hydroxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2845,O=C1CCCCC1=O,InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2,pKa1,10.3,20,40% enol form,E3bh,Approximate,S52,,,"1,2-Cyclohexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2846,O=C1CCCC(=O)C1,InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2,pKa1,5.25,25,,E3bh,Approximate,S47,,,"1,3-Cyclohexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2847,O=CC1CCCC1=O,"InChI=1S/C6H8O2/c7-4-5-2-1-3-6(5)8/h4-5H,1-3H2",pKa1,5.83,20,C=0.01,E3bg,Uncertain,S42,,,"cyclopentanecarbaldehyde, 2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2848,CC1CC=C(O)C1=O,"InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h3-4,7H,2H2,1H3",pKa1,9.6,20,100% enol,E3bh,Approximate,S52,,,"2-Cyclopentenone, 2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2849a,C[C@]1([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c1-6(5(9)10)2-3(6)4(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)/t3-,6-/m0/s1",pKa1,3.67,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2849a,C[C@]1([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c1-6(5(9)10)2-3(6)4(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)/t3-,6-/m0/s1",pKa2,6.47,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2849b,C[C@@]1([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c1-6(5(9)10)2-3(6)4(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)/t3-,6+/m0/s1",pKa1,3.93,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2849b,C[C@@]1([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c1-6(5(9)10)2-3(6)4(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)/t3-,6+/m0/s1",pKa2,5.3,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2850b,C(\C=C\C=CC)(=O)O,"InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2?,5-4+",pKa1(trans-trans),4.51,25,"C=0.005, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2,4-Hexadienoic acid",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2850a,C(\C=C/C=CC)(=O)O,"InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2?,5-4-",pKa1(cis-cis),4.49,25,"C=0.005, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2,4-Hexadienoic acid",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2851,C#CCCCC(=O)O,"InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h1H,3-5H2,(H,7,8)",pKa1,4.59,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,5-Hexynoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2852,O=C1CCC(C(=O)O)C1,"InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)",pKa1,4.25,20,C=0.001-0.002,E3bg,Approximate,I4,,,"cyclopentanecarboxylic acid, 3-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2853,CCC1=C(O)COC1=O,"InChI=1S/C6H8O3/c1-2-4-5(7)3-9-6(4)8/h7H,2-3H2,1H3",pKa1,4.15,25,Conditions not stated,C,Reliable,B49,,,"furan-2(5H)-one, 3-ethyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Tetronic acid, 3-ethyl",serjeant,,A,, -serjeant2853,CCC1=C(O)COC1=O,"InChI=1S/C6H8O3/c1-2-4-5(7)3-9-6(4)8/h7H,2-3H2,1H3",pKa1,4,,Conditions not stated,,Uncertain,C45,,,"furan-2(5H)-one, 3-ethyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Tetronic acid, 3-ethyl",serjeant,,A,, -serjeant2854,CC1=C(O)C(C)OC1=O,"InChI=1S/C6H8O3/c1-3-5(7)4(2)9-6(3)8/h4,7H,1-2H3",pKa1,4,,Conditions not stated,,Uncertain,C45,,,"furan-2(5H)-one, 4-hydroxy-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2856a,[C@@H]1([C@H](CC1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c7-5(8)3-1-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+",pKa1,4.16,25,C=0.005,E3bg,Approximate,B85,,,"1,2-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2856a,[C@@H]1([C@H](CC1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c7-5(8)3-1-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+",pKa2,6.23,25,C=0.005,E3bg,Approximate,B85,,,"1,2-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2856b,[C@@H]1([C@@H](CC1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c7-5(8)3-1-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-/m1/s1",pKa1,3.94,25,C=0.005,E3bg,Approximate,B85,,,"1,2-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2856b,[C@@H]1([C@@H](CC1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c7-5(8)3-1-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-/m1/s1",pKa2,5.55,25,C=0.005,E3bg,Approximate,B85,,,"1,2-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2857a,[C@H]1(C[C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c7-5(8)3-1-4(2-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+",pKa1,4.08,25,C=0.005,E3bg,Approximate,B85,,,"1,3-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2857a,[C@H]1(C[C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c7-5(8)3-1-4(2-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+",pKa2,5.12,25,C=0.005,E3bg,Approximate,B85,,,"1,3-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2857b,[C@H]1(C[C@H](C1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c7-5(8)3-1-4(2-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-",pKa1,4.11,25,C=0.005,E3bg,Approximate,B85,,,"1,3-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2857b,[C@H]1(C[C@H](C1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c7-5(8)3-1-4(2-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-",pKa2,5.15,25,C=0.005,E3bg,Approximate,B85,,,"1,3-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2858b,C(C)OC(=O)/C=C/C(=O)O,"InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+",pKa1(H2O trans),3.396,25,"molality scale, I=0.02-0.1","E1a, R4",Reliable,D2,,,"propenoic acid, 3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2858b,C(C)OC(=O)/C=C/C(=O)O,"InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+",pKa1(D2O trans),3.847,25,"molality scale, I=0.02-0.1","E1a, R4",Reliable,D2,,,"propenoic acid, 3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,D2O -serjeant2858a,C(C)OC(=O)\C=C/C(=O)O,"InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3-",pKa1(H2O cis),3.077,25,"molality scale, I=0.02-0.1","E1a, R4",Reliable,D2,,,"propenoic acid, 3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2858a,C(C)OC(=O)\C=C/C(=O)O,"InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3-",pKa1(D2O cis),3.532,25,"molality scale, I=0.02-0.1","E1a, R4",Reliable,D2,,,"propenoic acid, 3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,D2O -serjeant2859,CC(=O)C(CC(=O)O)C(=O)O,"InChI=1S/C6H8O5/c1-3(7)4(6(10)11)2-5(8)9/h4H,2H2,1H3,(H,8,9)(H,10,11)",pKa1,2.86,25,"I=0.1, concentration constants",E3ag,Approximate,P20,,,"butanedioic acid, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2859,CC(=O)C(CC(=O)O)C(=O)O,"InChI=1S/C6H8O5/c1-3(7)4(6(10)11)2-5(8)9/h4H,2H2,1H3,(H,8,9)(H,10,11)",pKa2,4.57,25,"I=0.1, concentration constants",E3ag,Approximate,P20,,,"butanedioic acid, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2860,CC(C)(C(=O)O)C(=O)C(=O)O,"InChI=1S/C6H8O5/c1-6(2,5(10)11)3(7)4(8)9/h1-2H3,(H,8,9)(H,10,11)",pKa1,1.77,25,,"E3bg, R3d",Approximate,G12,,,"butanedioic acid, 2,2-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2860,CC(C)(C(=O)O)C(=O)C(=O)O,"InChI=1S/C6H8O5/c1-6(2,5(10)11)3(7)4(8)9/h1-2H3,(H,8,9)(H,10,11)",pKa2,4.62,25,,"E3bg, R3d",Approximate,G12,,,"butanedioic acid, 2,2-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2861,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",pKa1,4.49,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,,,l-Ascorbic acid,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2861,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",pKa2,12.72,0.4,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,K25,,,l-Ascorbic acid,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2861,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",pKa1,4.04,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,,,l-Ascorbic acid,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2861,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",pKa2,11.34,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,K25,,,l-Ascorbic acid,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2861,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",pKa1,4.04,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K26,,,l-Ascorbic acid,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2861,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",pKa2,11.34,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K26,,,l-Ascorbic acid,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2861,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",pKa1,3.57,40,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K26,,,l-Ascorbic acid,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2861,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",pKa2,11.98,40,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K26,,,l-Ascorbic acid,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2861,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",pKa1,4.56,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K26,,,l-Ascorbic acid,['manual_inconsistent'],1,,serjeant,,A,,D2O -serjeant2861,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",pKa2,12.22,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K26,,,l-Ascorbic acid,['manual_inconsistent'],1,,serjeant,,A,,D2O -serjeant2862,CC(O)(CC(=O)C(=O)O)C(=O)O,"InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)",pKa1,1.73,25,"I=1.0(NaCl), mixed constants. Determined by titration of mixtures of monomeric pyruvate and dimeric pyruvate of known composition",E3bg,Approximate,T3,,,"pentanedioic acid, 2-hydroxy-2-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2862,CC(O)(CC(=O)C(=O)O)C(=O)O,"InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)",pKa2,3.72,25,"I=1.0(NaCl), mixed constants. Determined by titration of mixtures of monomeric pyruvate and dimeric pyruvate of known composition",E3bg,Approximate,T3,,,"pentanedioic acid, 2-hydroxy-2-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2863,O=C(O)CC(CC(=O)O)C(=O)O,"InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa1,3.47,20,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,C9,,,"1,2,3-Propanetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Tricarballylic acid,serjeant,,A,, -serjeant2863,O=C(O)CC(CC(=O)O)C(=O)O,"InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa2,4.54,20,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,C9,,,"1,2,3-Propanetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Tricarballylic acid,serjeant,,A,, -serjeant2863,O=C(O)CC(CC(=O)O)C(=O)O,"InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa3,5.89,20,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,C9,,,"1,2,3-Propanetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Tricarballylic acid,serjeant,,A,, -serjeant2864,O=C(O)CC(C(=O)O)C(O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)",pKa1,3.287,25,,"E3ah, R4",Approximate,H45,,,"1,2,3-Propanetricarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Isocitric acid,serjeant,,A,, -serjeant2864,O=C(O)CC(C(=O)O)C(O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)",pKa2,4.714,25,,"E3ah, R4",Approximate,H45,,,"1,2,3-Propanetricarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Isocitric acid,serjeant,,A,, -serjeant2864,O=C(O)CC(C(=O)O)C(O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)",pKa3,6.396,25,,"E3ah, R4",Approximate,H45,,,"1,2,3-Propanetricarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Isocitric acid,serjeant,,A,, -serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa1,2.96,20,I=0.1(NaClO4),E3bg,Approximate,T41,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,, -serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa2,4.38,20,I=0.1(NaClO4),E3bg,Approximate,T41,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,, -serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa3,5.68,20,I=0.1(NaClO4),E3bg,Approximate,T41,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,, -serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa1,2.63,25,"I=1.0(KNO3), concentration constants",E3bg,Approximate,R4,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,25 (assumed), -serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa2,4.11,25,"I=1.0(KNO3), concentration constants",E3bg,Approximate,R4,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,25 (assumed), -serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa3,5.34,25,"I=1.0(KNO3), concentration constants",E3bg,Approximate,R4,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,25 (assumed), -serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa1,2.87,20,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,C9,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,, -serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa2,4.35,20,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,C9,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,, -serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa3,5.68,20,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,C9,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,, -serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa1,3.44,25,"C=0.02, I=0.11, concentration constants pH of 0.01M DC1 in 0.1M NaCl taken as, 1.7",E3bg,Uncertain,L38,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,,D2O -serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa2,5.02,25,"C=0.02, I=0.11, concentration constants pH of 0.01M DC1 in 0.1M NaCl taken as, 1.7",E3bg,Uncertain,L38,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,,D2O -serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa3,6.55,25,"C=0.02, I=0.11, concentration constants pH of 0.01M DC1 in 0.1M NaCl taken as, 1.7",E3bg,Uncertain,L38,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,,D2O -serjeant2870,O=C1CCCCC1,InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,pKa1(enol),11.3,25,,KIN,Uncertain,B55,,,Cyclohexanone,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2870,O=C1CCCCC1,InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,pKa1(keto),16.7,25,,KIN,Uncertain,B55,,,Cyclohexanone,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2871,CCC(=O)CC(C)=O,"InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3",pKaH1,9.63,5,"C=0.0005, 0.5-1% ethanol. Apparent pK for keto-enol - mixture",O5,Approximate,C4,Thermodynamic quantities for the keto and enol forms are derived from the results,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,,0.5-1% ethanol. -serjeant2871,CCC(=O)CC(C)=O,"InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3",pKaH1,9.38,25,"C=0.0005, 0.5-1% ethanol. Apparent pK for keto-enol - mixture",,,C5,,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,,0.5-1% ethanol. -serjeant2871,CCC(=O)CC(C)=O,"InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3",pKaH1,9.28,45,"C=0.0005, 0.5-1% ethanol. Apparent pK for keto-enol - mixture",,,C4,Thermodynamic quantities for the keto and enol forms are derived from the results,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,,0.5-1% ethanol. -serjeant2871,CCC(=O)CC(C)=O,"InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3",pKaH1(enol),8.49,25,Calculated using absorbance data,,Uncertain,C5,,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2871,CCC(=O)CC(C)=O,"InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3",pKaH1(keto),9.32,25,Calculated using absorbance data,,Uncertain,C5,,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2871,CCC(=O)CC(C)=O,"InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3",pKaH1,9.36,20,C=0.01,E3bg & O5,Approximate,R52,,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2872,CC(=O)CCC(C)=O,"InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3",pKa1,18.7,,,KIN,Uncertain,B47,,,"2,5-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2873a,C(\C=C/CCC)(=O)O,"InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4-",pKa1,4.63,25,,E3bg,Approximate,M10,,,2-Hexenoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2873b,C(\C=C\CCC)(=O)O,"InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+",pKa2,4.75,25,,E3bg,Approximate,M10,,,2-Hexenoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2874,CC(=O)C(C)C(C)=O,"InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3",pKa1,10.95,15,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2874,CC(=O)C(C)C(C)=O,"InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3",pKa1,10.87,25,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2874,CC(=O)C(C)C(C)=O,"InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3",pKa1,10.8,35,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2874,CC(=O)C(C)C(C)=O,"InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3",pKa1,10.74,45,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2874,CC(=O)C(C)C(C)=O,"InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3",pKa1,10.7,20,C=0.01,E3bg & O5,Approximate,R52,,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2874,CC(=O)C(C)C(C)=O,"InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3",pKa1,11.06,20,C=0.008-0.023,E3bg,Uncertain,S42,,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2874,CC(=O)C(C)C(C)=O,"InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3",pKa1(H2O enol),9.16,25,I=0.2,KIN,Uncertain,D1,,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2874,CC(=O)C(C)C(C)=O,"InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3",pKa1(D2O enol),9.82,25,I=0.2,KIN,Uncertain,D1,,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O -serjeant2875,O=C(O)C1(O)CCCC1,"InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)",pKa1,4.155,25,"I=0.1(NaClO4), concentration constant",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2875,O=C(O)C1(O)CCCC1,"InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)",pKa1,3.97,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,P77,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2875,O=C(O)C1(O)CCCC1,"InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)",pKa1,4.041,25,"I=0.1(NaClO4), concentration constant -I=2.00",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2875,O=C(O)C1(O)CCCC1,"InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)",pKa1,3.924,25,"I=0.1(NaClO4), concentration constant -I=1.00",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2875,O=C(O)C1(O)CCCC1,"InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)",pKa1,3.9,25,"I=0.1(NaClO4), concentration constant -I=0.50",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2875,O=C(O)C1(O)CCCC1,"InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)",pKa1,3.928,25,"I=0.1(NaClO4), concentration constant -I=0.20",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2875,O=C(O)C1(O)CCCC1,"InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)",pKa1,3.967,25,"I=0.1(NaClO4), concentration constant -I=0.10",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2875,O=C(O)C1(O)CCCC1,"InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)",pKa1,4.005,25,"I=0.1(NaClO4), concentration constant -I=0.05",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2875,O=C(O)C1(O)CCCC1,"InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)",pKa1,4.05,25,"I=0.1(NaClO4), concentration constant -I=0.02",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2875,O=C(O)C1(O)CCCC1,"InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)",pKa1,4.076,25,"I=0.1(NaClO4), concentration constant -I=0.01",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2876,CCOC(=O)CC(C)=O,"InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3",pKa1,10.64,25.7,,O5,Uncertain,R53,,,Ethyl 3-oxobutanoate,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethyl acetoacetate,serjeant,,A,, -serjeant2876,CCOC(=O)CC(C)=O,"InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3",pKa1,10.68,25,C=0.003,E3bg,Approximate,E1l,,,Ethyl 3-oxobutanoate,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethyl acetoacetate,serjeant,,A,, -serjeant2876,CCOC(=O)CC(C)=O,"InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3",pKa1,10.49,20,C=0.02,E3bg,Uncertain,S42,,,Ethyl 3-oxobutanoate,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethyl acetoacetate,serjeant,,A,, -serjeant2876,CCOC(=O)CC(C)=O,"InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3",pKa1,10.7,,C=0.02,KIN,Uncertain,B47,,,Ethyl 3-oxobutanoate,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethyl acetoacetate,serjeant,,A,, -serjeant2877,CC(=O)CCCC(=O)O,"InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)",pKa1,4.8,25,,E3bg,Uncertain,C57,,,"hexanoic acid, 5-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2878,O=C(O)C1CCCCO1,"InChI=1S/C6H10O3/c7-6(8)5-3-1-2-4-9-5/h5H,1-4H2,(H,7,8)",pKa1,3.8,20,,E3bg,Approximate,D55,,,Tetrahydropyran-2-carboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2879,CC(C(=O)O)C(C)C(=O)O,"InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa1(DL),3.92,25,C=0.0005-0.0013,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2879,CC(C(=O)O)C(C)C(=O)O,"InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa2(DL),6,25,C=0.0005-0.0013,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2879,CC(C(=O)O)C(C)C(=O)O,"InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa1(meso),3.77,25,C=0.0006-0.0015,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant2879,CC(C(=O)O)C(C)C(=O)O,"InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa2(meso),5.36,25,C=0.0006-0.0015,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant2879,CC(C(=O)O)C(C)C(=O)O,"InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa1(DL),3.82,25,m=0.01,"E1ch, R3d",Reliable,P88,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2879,CC(C(=O)O)C(C)C(=O)O,"InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa2(DL),5.93,25,m=0.01,"E1ch, R3d",Reliable,P88,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2879,CC(C(=O)O)C(C)C(=O)O,"InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa1(meso),3.67,25,Equation relating pK to temperature is given together with thermodynamic quantities,"E1ch, R3d",Reliable,P88,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant2879,CC(C(=O)O)C(C)C(=O)O,"InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa2(meso),5.3,25,Equation relating pK to temperature is given together with thermodynamic quantities,"E1ch, R3d",Reliable,P88,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,4.42,20,C=0.005,E3bg/R3a,Approximate,D43,Values in mixed solvents are also given,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,, -serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,5.41,20,C=0.005,E3bg/R3a,Approximate,D43,Values in mixed solvents are also given,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,, -serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,4.44,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,, -serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,5.44,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,, -serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,4.28,25,"I=0.1(NaClO4), concentration constant","E3bg, R3c",Uncertain,Y12,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,, -serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,5,25,"I=0.1(NaClO4), concentration constant","E3bg, R3c",Uncertain,Y12,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,, -serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,4.42,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,25-30, -serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,5.41,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,25-30, -serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,4.42,20,"Recalculated from data of J.C. Speakman, J. Chem. Soc., 1940, 855",,Approximate,L59,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,, -serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,5.43,20,"Recalculated from data of J.C. Speakman, J. Chem. Soc., 1940, 855",,Approximate,L59,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,, -serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,4.44,25,I=0.1(KNO3),E3bg,Approximate,N32,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,, -serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,5.45,25,I=0.1(KNO3),E3bg,Approximate,N32,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,, -serjeant2881,CC(CCC(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,4.36,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,"pentanedioic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2881,CC(CCC(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",pKa2,5.37,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,"pentanedioic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2882,CC(CC(=O)O)CC(=O)O,"InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,4.35,25,"C=0.00125, mixed constants","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2882,CC(CC(=O)O)CC(=O)O,"InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",pKa2,5.44,25,"C=0.00125, mixed constants","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2882,CC(CC(=O)O)CC(=O)O,"InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,4.27,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,"pentanedioic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2882,CC(CC(=O)O)CC(=O)O,"InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",pKa2,5.37,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,"pentanedioic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2883,CCC(C)(C(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-3-6(2,4(7)8)5(9)10/h3H2,1-2H3,(H,7,8)(H,9,10)",pKa1,2.2,20,"C=0.005 -Values are also given in mixed solvents","E3bg, R3d",Uncertain,D44,,,"propanedioic acid, 2-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2883,CCC(C)(C(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-3-6(2,4(7)8)5(9)10/h3H2,1-2H3,(H,7,8)(H,9,10)",pKa2,6.55,20,"C=0.005 -Values are also given in mixed solvents","E3bg, R3d",Approximate,D44,,,"propanedioic acid, 2-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant2884,CC(C)C(C(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa1,2.92,25,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2884,CC(C)C(C(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa2,5.88,25,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2884,CC(C)C(C(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa1,3.43,25,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O -serjeant2884,CC(C)C(C(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa2,6.36,25,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O -serjeant2884,CC(C)C(C(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa1,2.94,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2884,CC(C)C(C(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa2,5.88,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2885,CCCC(C(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,3,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, propyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2885,CCCC(C(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",pKa2,5.84,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, propyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2886,CC(C)(OCC(=O)O)C(=O)O,"InChI=1S/C6H10O5/c1-6(2,5(9)10)11-3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)",pKa1,3.44,25,C<0.001,E3bg,Approximate,S93,,,"3-Oxapentanedioic acid, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, -serjeant2886,CC(C)(OCC(=O)O)C(=O)O,"InChI=1S/C6H10O5/c1-6(2,5(9)10)11-3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)",pKa2,4.87,25,C<0.001,E3bg,Approximate,S93,,,"3-Oxapentanedioic acid, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, -serjeant2887,CC(OC(C)C(=O)O)C(=O)O,"InChI=1S/C6H10O5/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa1(meso),3.15,25,C<0.001,E3bg,Approximate,S93,,,"3-Oxapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"2,2'-Oxydipropionic acid",serjeant,,A,25+0.5, -serjeant2887,CC(OC(C)C(=O)O)C(=O)O,"InChI=1S/C6H10O5/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa2(meso),5.245,25,C<0.001,E3bg,Approximate,S93,,,"3-Oxapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"2,2'-Oxydipropionic acid",serjeant,,A,25+0.5, -serjeant2887,CC(OC(C)C(=O)O)C(=O)O,"InChI=1S/C6H10O5/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa1(DL),3.09,25,C<0.001,E3bg,Approximate,S93,,,"3-Oxapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"2,2'-Oxydipropionic acid",serjeant,,A,25+0.5, -serjeant2887,CC(OC(C)C(=O)O)C(=O)O,"InChI=1S/C6H10O5/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa2(DL),4.6,25,C<0.001,E3bg,Approximate,S93,,,"3-Oxapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"2,2'-Oxydipropionic acid",serjeant,,A,25+0.5, -serjeant2888,CCCC(O)(C(=O)O)C(=O)O,"InChI=1S/C6H10O5/c1-2-3-6(11,4(7)8)5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,2.54,,,,,G37,,,"propanedioic acid, 2-hydroxy-2-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2888,CCCC(O)(C(=O)O)C(=O)O,"InChI=1S/C6H10O5/c1-2-3-6(11,4(7)8)5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",pKa2,4.64,,,,,G37,,,"propanedioic acid, 2-hydroxy-2-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2889,O=C(O)COCCOCC(=O)O,"InChI=1S/C6H10O6/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,3.15,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"3,6-Dioxaoctanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Ethylenedioxydiacetic acid,serjeant,,A,, -serjeant2889,O=C(O)COCCOCC(=O)O,"InChI=1S/C6H10O6/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,3.97,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"3,6-Dioxaoctanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Ethylenedioxydiacetic acid,serjeant,,A,, -serjeant2890,O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-",pKa1,3.08,25,"I=1.0(NaNO3), concentration constants",E3bg,Uncertain,B107,,,Galactosaccharic acid,"['cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Mucic acid,serjeant,,A,, -serjeant2890,O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-",pKa2,3.63,25,"I=1.0(NaNO3), concentration constants",E3bg,Uncertain,B107,,,Galactosaccharic acid,"['cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Mucic acid,serjeant,,A,, -serjeant2890,O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-",pKa1,3.29,,"I=1.0(NaNO3), concentration constants",E3,,M26,,,Galactosaccharic acid,"['cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Mucic acid,serjeant,,A,, -serjeant2890,O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-",pKa2,4.41,,"I=1.0(NaNO3), concentration constants",E3,,M26,,,Galactosaccharic acid,"['cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Mucic acid,serjeant,,A,, -serjeant2891,O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3+,4+/m1/s1",pKa1,3.26,23,"I=0.01-0.03, mixed constants",E3,Uncertain,M21,,,D-Idosaccharic acid,['manual_no_smiles'],1,,serjeant,,A,23+2, -serjeant2891,O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3+,4+/m1/s1",pKa2,4.13,23,"I=0.01-0.03, mixed constants",E3,Uncertain,M21,,,D-Idosaccharic acid,['manual_no_smiles'],1,,serjeant,,A,23+2, -serjeant2893,O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1",pKa1,3.01,,,E3,,M26,,,D-Saccharic acid,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2893,O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1",pKa2,3.94,,,E3,,M26,,,D-Saccharic acid,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2896,CCC(C)(C)C(=O)O,"InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)",pKa1,4.93,25,,CAL,Uncertain,C54,,,"butanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2897,CCCCCC(=O)O,"InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)",pKa1,4.8,25,I=0.01 (KCl),E3bg,Uncertain,C57,,,Hexanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2897,CCCCCC(=O)O,"InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)",pKa1,4.85,not_stated,I=0.01 (KCl),E3bg,Uncertain,C21,,,Hexanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2898,CCCC(C)C(=O)O,"InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",pKa1,4.742,10,,E3bg,Approximate,C54,,,"pentanoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2898,CCCC(C)C(=O)O,"InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",pKa1,4.782,25,,E3bg,Approximate,C54,,,"pentanoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2898,CCCC(C)C(=O)O,"InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",pKa1,4.877,40,,E3bg,Approximate,C54,,,"pentanoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2899,CCC(C)CC(=O)O,"InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",pKa1,4.752,10,,E3bg,Approximate,C54,,,"pentanoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2899,CCC(C)CC(=O)O,"InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",pKa1,4.766,25,,E3bg,Approximate,C54,,,"pentanoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2899,CCC(C)CC(=O)O,"InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",pKa1,4.821,40,,E3bg,Approximate,C54,,,"pentanoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2900,O=CC[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1",pKa1,12.89,10,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,"glucose, 2-deoxy-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2900,O=CC[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1",pKa1,12.52,25,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,"glucose, 2-deoxy-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2900,O=CC[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1",pKa1,12.28,40,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,"glucose, 2-deoxy-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2900,O=CC[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1",pKa1,12.51,25,C=0.01,CAL,Approximate,I34,Thermodynamic quantities are also given,,"glucose, 2-deoxy-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant2901,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1",pKa1,12.53,10,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Fructose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2901,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1",pKa1,12.03,25,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Fructose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2901,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1",pKa1,12.27,25,C=0.01,CAL,Approximate,I34,,,Fructose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2902,O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1",pKa1,12.82,10,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Galactose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2902,O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1",pKa1,12.35,25,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Galactose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2902,O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1",pKa1,12.48,25,C=0.01,CAL,Approximate,I34,Thermodynamic quantities are also given,,Galactose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2903,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1",pKa1,12.46,25,,CAL,Approximate,I34,Thermodynamic quantities are also given,,Glucose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2903,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1",pKa1,12.72,10,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Glucose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2903,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1",pKa1,12.28,25,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Glucose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2903,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1",pKa1,12.38,25,C=0.2-0.8,C3,Approximate,B174,,,Glucose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2903,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1",pKa1,12.34,25,C=0.2-0.8,E3c,Uncertain,B174,,,Glucose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2903,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1",pKa1,11.8,45,C=0.2-0.8,E3c,Uncertain,B174,,,Glucose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2904,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1",pKa1,12.45,10,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Mannose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2904,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1",pKa1,12.08,25,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Mannose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2904,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1",pKa1,11.81,40,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Mannose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2904,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1",pKa1,12.08,25,C=0.01,CAL,Approximate,I34,Thermodynamic quantities are also given,,Mannose,['manual_inconsistent'],1,,serjeant,,A,, -serjeant2905,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1",pKa1,3.76,17,,E,,L60,,,D-gluconic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2906,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1",pKa1,13.29,25,,KIN,Uncertain,M126,,,D-Mannitol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2907,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1",pKa1,13,60,,KIN,Uncertain,R58,,,Sorbitol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2908,CCCCCCS,"InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",pKa1,10.3,25,Mixed constant,SOL,Uncertain,D4,,,Hexanethiol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2909,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,pKa1,4.5,not_stated,,O5,Uncertain,P9,,,"phenol, pentachloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2910,Oc1c(F)c(F)c(F)c(F)c1F,InChI=1S/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,pKa1,5.53,25,Mixed constant,E3d,Uncertain,B79,,,"phenol, pentafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2910,Oc1c(F)c(F)c(F)c(F)c1F,InChI=1S/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,pKa1,5.2,not_stated,Mixed constant,O5,Uncertain,P9,,,"phenol, pentafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2911,O=C1C=C(F)C(=O)C(F)=C1F,InChI=1S/C6HF3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1H,pKa1,1.73,25,Mixed constant,O5,Approximate,W2,,,"1,4-Benzoquinone, 2,3,6-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2912,O=C1C(O)=C(Cl)C(=O)C(Cl)=C1Cl,InChI=1S/C6HCl3O3/c7-1-2(8)5(11)6(12)3(9)4(1)10/h12H,pKaH1,-8.8,25,"In aq.H2SO4, H o scale",O6,Uncertain,B41,,,"1,4-Benzoquinone, 3,5,6-trichloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,25+0.2,H2SO4 -serjeant2912,O=C1C(O)=C(Cl)C(=O)C(Cl)=C1Cl,InChI=1S/C6HCl3O3/c7-1-2(8)5(11)6(12)3(9)4(1)10/h12H,pKa1,1.05,25,"I=0.5(NaCl), concentration constant",E3bg,Uncertain,B41,,,"1,4-Benzoquinone, 3,5,6-trichloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.2, -serjeant2912,O=C1C(O)=C(Cl)C(=O)C(Cl)=C1Cl,InChI=1S/C6HCl3O3/c7-1-2(8)5(11)6(12)3(9)4(1)10/h12H,pKa1,1.09,25,Mixed constant,O5,Approximate,W2,,,"1,4-Benzoquinone, 3,5,6-trichloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2913,O=C1C(O)=C(Br)C(=O)C(Br)=C1Br,InChI=1S/C6HBr3O3/c7-1-2(8)5(11)6(12)3(9)4(1)10/h12H,pKa1,1.1,25,Mixed constant,O5,Approximate,W2,,,"1,4-Benzoquinone, 3,5,6-tribromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2914,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H,pKa1,5.8,25,"C=0.00015, I=0.1(KCl)","O5, E3bg",Approximate,M70,,,"1,2-Benzenediol, tetrachloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2914,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H,pKa2,10.1,25,"C=0.00015, I=0.1(KCl)","O5, E3bg",Approximate,M70,,,"1,2-Benzenediol, tetrachloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa1,0.66,25,"I=0.5(NaCl-Hcl), concentration constants",O5,Approximate,B40,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, -serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa2,2.37,25,"I=0.5(NaCl-Hcl), concentration constants",O5,Approximate,B40,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, -serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa1,0.76,25,"I=0.5(NaClO4), concentration constants",O5,Approximate,K43,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, -serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa2,2.58,25,"I=0.5(NaClO4), concentration constants",O5,Approximate,K43,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, -serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa1,0.97,25,I=2.0(NaClO4),O5,Approximate,K43,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,25 (assumed), -serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa2,2.55,25,I=2.0(NaClO4),O5,Approximate,K43,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,25 (assumed), -serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa1,1,25,"C=0.00003, I=1.0(NaClO4), mixed constants",O5,Uncertain,B86,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, -serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa2,2.64,25,"C=0.00003, I=1.0(NaClO4), mixed constants",O5,Approximate,B86,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,25 (assumed), -serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa1,0.81,25,"I=0.15, concentration constants",O6,Uncertain,C1,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, -serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa2,2.72,25,"I=0.15, concentration constants",O6,Uncertain,C1,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, -serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa1,0.56,20,"C=0.00002, I=0.1, concentration constants",O5,Uncertain,N21,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, -serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa2,2.97,20,"C=0.00002, I=0.1, concentration constants",O5,Approximate,N21,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,20 (assumed), -serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa1,0.73,25,"C=0.00002, I=0.1, concentration constants",O5,Uncertain,W2,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, -serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa2,3.08,25,"C=0.00002, I=0.1, concentration constants",O5,Uncertain,W2,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, -serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa2,2.75,25,I=0.37(NaClO4),O5,Uncertain,L13,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, -serjeant2916,O=C1C(O)=C(Br)C(=O)C(O)=C1Br,"InChI=1S/C6H2Br2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa1,0.8,25,Mixed constants,O5,Uncertain,W2,,,"1,4-Benzoquinone, 2,5-dibromo-3-6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2916,O=C1C(O)=C(Br)C(=O)C(O)=C1Br,"InChI=1S/C6H2Br2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa2,3.1,25,Mixed constants,O5,Uncertain,W2,,,"1,4-Benzoquinone, 2,5-dibromo-3-6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2917,O=C1C(O)=C(F)C(=O)C(O)=C1F,"InChI=1S/C6H2F2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa1,1.4,25,Mixed constants,O5,Approximate,W2,,,"1,4-Benzoquinone, 2,5-difluoro-3,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2917,O=C1C(O)=C(F)C(=O)C(O)=C1F,"InChI=1S/C6H2F2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa2,3.3,25,Mixed constants,O5,Approximate,W2,,,"1,4-Benzoquinone, 2,5-difluoro-3,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2918,O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-],"InChI=1S/C6H2N2O8/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h9,12H",pKa2,-0.5,25,Conditions not stated,,Uncertain,B42,,,"1,4-Benzoquinone, 2,5-dihydroxy-3,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2918,O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-],"InChI=1S/C6H2N2O8/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h9,12H",pKa1,-3,25,Conditions not stated,O6,Uncertain,W2,,,"1,4-Benzoquinone, 2,5-dihydroxy-3,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2918,O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-],"InChI=1S/C6H2N2O8/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h9,12H",pKa2,-0.5,25,Conditions not stated,O6,Uncertain,W2,,,"1,4-Benzoquinone, 2,5-dihydroxy-3,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2919,Oc1c(Cl)cc(Cl)cc1Cl,"InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H",pKa1,6.23,25,C=0.0016,E3bg,Approximate,F17,,,"phenol, 2,4,6-trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2920,Oc1cc(Cl)c(Cl)c(Cl)c1,"InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",pKa1,7.839,25,"C=0.0002, I=0.02-0.06",O5a,Reliable,B90,,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2920,Oc1cc(Cl)c(Cl)c(Cl)c1,"InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",pKa1,8.102,5,"C=0.0002, I=0.02-0.06",O5a,Reliable,B90,,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2920,Oc1cc(Cl)c(Cl)c(Cl)c1,"InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",pKa1,8.032,10,"C=0.0002, I=0.02-0.06",O5a,Reliable,B90,,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2920,Oc1cc(Cl)c(Cl)c(Cl)c1,"InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",pKa1,7.967,15,"C=0.0002, I=0.02-0.06",O5a,Reliable,B90,,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2920,Oc1cc(Cl)c(Cl)c(Cl)c1,"InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",pKa1,7.902,20,"C=0.0002, I=0.02-0.06",O5a,Reliable,B90,,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2920,Oc1cc(Cl)c(Cl)c(Cl)c1,"InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",pKa1,7.786,30,"C=0.0002, I=0.02-0.06",O5a,Reliable,B90,,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2920,Oc1cc(Cl)c(Cl)c(Cl)c1,"InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",pKa1,7.728,35,"C=0.0002, I=0.02-0.06",O5a,Reliable,B90,,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2920,Oc1cc(Cl)c(Cl)c(Cl)c1,"InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",pKa1,7.672,40,"C=0.0002, I=0.02-0.06",O5a,Reliable,B90,,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2920,Oc1cc(Cl)c(Cl)c(Cl)c1,"InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",pKa1,7.624,45,"C=0.0002, I=0.02-0.06",O5a,Reliable,B90,,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2920,Oc1cc(Cl)c(Cl)c(Cl)c1,"InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",pKa1,7.58,50,"C=0.0002, I=0.02-0.06",O5a,Reliable,B90,,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2921,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,"InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H",pKa1,0.33,25,C=0.00005,O5,Approximate,D20,, Other values in M100 and P16,"phenol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picric acid,serjeant,,A,, -serjeant2921,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,"InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H",pKa1,0.27,20,"C=0.0001, aq.HClO4, Ho values",O6,Uncertain,T58,, Other values in M100 and P16,"phenol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picric acid,serjeant,,A,,HClO4 -serjeant2921,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,"InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H",pKa1,0.373,25,I=0.1,O6,Uncertain,W30,, Other values in M100 and P16,"phenol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picric acid,serjeant,,A,, -serjeant2922,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O,"InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H",pKa1,0.06,25,"C=0.00005, I=0.1(NH4ClO4)",O6,Uncertain,W30,,,"1,3-Benzenediol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Styphnic acid,serjeant,,A,, -serjeant2922,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O,"InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H",pKa2,4.227,25,"C=0.00008, I=0.05-0.005",O5,Approximate,W30,,,"1,3-Benzenediol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Styphnic acid,serjeant,,A,25 (assumed), -serjeant2922,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O,"InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H",pKa1,1.74,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3-Benzenediol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Styphnic acid,serjeant,,A,, -serjeant2922,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O,"InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H",pKa2,4.86,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3-Benzenediol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Styphnic acid,serjeant,,A,, -serjeant2923,O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O,InChI=1S/C6H3N3O9/c10-4-1(7(13)14)5(11)3(9(17)18)6(12)2(4)8(15)16/h10-12H,pKa1,1.26,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3,5-Benzenetriol, 2,4,6-trinitro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Phloroglucinol, trinitro",serjeant,,A,, -serjeant2923,O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O,InChI=1S/C6H3N3O9/c10-4-1(7(13)14)5(11)3(9(17)18)6(12)2(4)8(15)16/h10-12H,pKa2,4.16,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3,5-Benzenetriol, 2,4,6-trinitro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Phloroglucinol, trinitro",serjeant,,A,, -serjeant2923,O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O,InChI=1S/C6H3N3O9/c10-4-1(7(13)14)5(11)3(9(17)18)6(12)2(4)8(15)16/h10-12H,pKa3,7.66,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3,5-Benzenetriol, 2,4,6-trinitro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Phloroglucinol, trinitro",serjeant,,A,, -serjeant2924,O=c1ncc2nccnc2[nH]1,"InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKa3,13.03,20,Equilibrium between hydrated mononanion and dianion,O5,Uncertain,B170,,,Pteridin-2(1H)-one,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2924,O=c1ncc2nccnc2[nH]1,"InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKa3,14.11,20,Equilibrium between the anhydrous/hydrated monoanion mixture and dianion,O5,Uncertain,B170,,,Pteridin-2(1H)-one,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2925,O=c1cnc2ncncc2[nH]1,"InChI=1S/C6H4N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)",pKa3,12.7,20,Equilibrium between hydrated monoanion and dianion,O5,Uncertain,B170,,,Pteridin-6(5H)-one,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2925,O=c1cnc2ncncc2[nH]1,"InChI=1S/C6H4N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)",pKa3,14.2,20,Equilibrium between the anhydrous/hydrated monoanion mixture and dianion,O5,Uncertain,B170,,,Pteridin-6(5H)-one,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2926,Oc1cccc(Cl)c1Cl,"InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H",pKa1,7.696,25,C=0.0001,O5a,Approximate,R28,,,"phenol, 2,3-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2927,Oc1ccc(Cl)cc1Cl,"InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H",pKa1,7.892,25,C=0.00006,O5a,Approximate,R28,,,"phenol, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2927,Oc1ccc(Cl)cc1Cl,"InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H",pKa1,7.7,25,"C=0.0001-0.002, I=0.1, mixed constant",O5,Approximate,S76,,,"phenol, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2928,Oc1cc(Cl)ccc1Cl,"InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H",pKa1,7.508,25,C=0.00005,O5a,Approximate,R28,,,"phenol, 2,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2929,Oc1c(Cl)cccc1Cl,"InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H",pKa1,6.786,25,C=0.00005,O5a,Reliable,P1,,,"phenol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2929,Oc1c(Cl)cccc1Cl,"InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H",pKa1,6.791,25,C=0.00005,O5a,Reliable,R28,,,"phenol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2929,Oc1c(Cl)cccc1Cl,"InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H",pKa1,6.81,25,C=0.005,E3bg,Approximate,F17,,,"phenol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.585,25,C=0.00006,O5a,Approximate,R28,,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.63,25,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.93,5,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.848,10,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.774,15,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.701,20,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.566,30,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.5,35,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.437,40,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.38,45,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.329,50,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.185,25,C=0.0002,O5a,Reliable,R28,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.179,25,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.447,5,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.376,10,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.311,15,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.243,20,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.12,30,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.063,35,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.013,40,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.965,45,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.922,50,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2932,Oc1ccc(Br)cc1Br,"InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H",pKa1,7.79,25,C 0.0002,O5a,Reliable,R29,,,"phenol, 2,4-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2933,Oc1c(Br)cccc1Br,"InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H",pKa1,6.674,25,"C, 0.000032",O5a,Approximate,R29,,,"phenol, 2,6-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2934,Oc1cc(Br)cc(Br)c1,"InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.056,25,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2934,Oc1cc(Br)cc(Br)c1,"InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.375,5,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2934,Oc1cc(Br)cc(Br)c1,"InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.284,10,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2934,Oc1cc(Br)cc(Br)c1,"InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.2,15,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2934,Oc1cc(Br)cc(Br)c1,"InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.125,20,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2934,Oc1cc(Br)cc(Br)c1,"InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.995,30,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2934,Oc1cc(Br)cc(Br)c1,"InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.941,35,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2934,Oc1cc(Br)cc(Br)c1,"InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.893,40,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2934,Oc1cc(Br)cc(Br)c1,"InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.85,45,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2934,Oc1cc(Br)cc(Br)c1,"InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.813,50,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2935,Oc1cc(I)cc(I)c1,"InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.103,25,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2935,Oc1cc(I)cc(I)c1,"InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.432,5,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2935,Oc1cc(I)cc(I)c1,"InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.338,10,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2935,Oc1cc(I)cc(I)c1,"InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.252,15,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2935,Oc1cc(I)cc(I)c1,"InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.175,20,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2935,Oc1cc(I)cc(I)c1,"InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.04,30,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2935,Oc1cc(I)cc(I)c1,"InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.983,35,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2935,Oc1cc(I)cc(I)c1,"InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.933,40,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2935,Oc1cc(I)cc(I)c1,"InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.889,45,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2935,Oc1cc(I)cc(I)c1,"InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.851,50,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2936,O=c1cccc2[nH]onc1-2,"InChI=1S/C6H4N2O2/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3,7H",pKa1,6.83,25,"C=0.0001, mixed constant",O5,Approximate,D5,,,"2,1,3-Benzoxadiazol-4(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2937,O=c1ccc2no[nH]c-2c1,"InChI=1S/C6H4N2O2/c9-4-1-2-5-6(3-4)8-10-7-5/h1-3,8H",pKa1,7.28,25,"C=0.0001, mixed constant",O5,Approximate,D5,,,"2,1,3-Benzoxadiazol-5(3H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2938,O=c1ccc2no[nH]c-2c1,"InChI=1S/C6H4N2O2/c9-4-1-2-5-6(3-4)8-10-7-5/h1-3,8H",pKa1,7.28,25,,O,,D6,,,"2,1,3-Benzoxadiazol-6(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2939,O=c1cccc2[nH]onc1-2,"InChI=1S/C6H4N2O2/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3,7H",pKa1,6.83,25,,O,,D6,,,"2,1,3-Benzoxadiazol-7(3H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2940,O=c1[nH]c(=O)c2nccnc2[nH]1,"InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)",pKa1,7.95,20,C=0.001,E3bg,Approximate,P41,,,"Pteridine-2,4(1H,3H)-dione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2940,O=c1[nH]c(=O)c2nccnc2[nH]1,"InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)",pKa1,7.91,20,C=0.01,E3bg,Approximate,A24,,,"Pteridine-2,4(1H,3H)-dione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2941,O=c1cnc2[nH]c(=O)ncc2[nH]1,"InChI=1S/C6H4N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1-2H,(H,9,11)(H,7,8,10,12)",pKa1,5.58,20,Anhydrous. C=0.001,O5,Approximate,A28,,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2941,O=c1cnc2[nH]c(=O)ncc2[nH]1,"InChI=1S/C6H4N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1-2H,(H,9,11)(H,7,8,10,12)",pKa2,8.64,20,Anhydrous. C=0.001,O5,Approximate,A28,,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2941,O=c1cnc2[nH]c(=O)ncc2[nH]1,"InChI=1S/C6H4N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1-2H,(H,9,11)(H,7,8,10,12)",pKa1,8.55,20,"Equilibrium pK, partial covalent hydration",O5,Approximate,A28,,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant2941,O=c1cnc2[nH]c(=O)ncc2[nH]1,"InChI=1S/C6H4N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1-2H,(H,9,11)(H,7,8,10,12)",pKa2,9.69,20,"Equilibrium pK, partial covalent hydration",O5,Approximate,A28,,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant2941,O=c1cnc2[nH]c(=O)ncc2[nH]1,"InChI=1S/C6H4N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1-2H,(H,9,11)(H,7,8,10,12)",pKa1,8.84,20,Covalently hydrated species,,Approximate,I5,,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2941,O=c1cnc2[nH]c(=O)ncc2[nH]1,"InChI=1S/C6H4N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1-2H,(H,9,11)(H,7,8,10,12)",pKa2,10.29,20,Covalently hydrated species,,Approximate,I5,,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2942,O=c1cnc2c[nH]c(=O)[nH]c-2n1,"InChI=1S/C6H4N4O2/c11-4-2-7-3-1-8-6(12)10-5(3)9-4/h1-2H,(H2,8,9,10,11,12)",pKa1,5.83,20,C=0.005,E3bg,Approximate,A29,,,"Pteridine-2,7(1H,3H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2942,O=c1cnc2c[nH]c(=O)[nH]c-2n1,"InChI=1S/C6H4N4O2/c11-4-2-7-3-1-8-6(12)10-5(3)9-4/h1-2H,(H2,8,9,10,11,12)",pKa2,10.07,20,C=0.005,E3bg,Approximate,A29,,,"Pteridine-2,7(1H,3H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2943,O=c1cnc2[nH]cnc(=O)c2[nH]1,"InChI=1S/C6H4N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h1-2H,(H,10,11)(H,7,8,9,12)",pKa1,6.05,20,"""Anhydrous"" species",E3bg,Approximate,I5,,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2943,O=c1cnc2[nH]cnc(=O)c2[nH]1,"InChI=1S/C6H4N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h1-2H,(H,10,11)(H,7,8,9,12)",pKa2,9.51,20,"""Anhydrous"" species",E3bg,Approximate,I5,,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2943,O=c1cnc2[nH]cnc(=O)c2[nH]1,"InChI=1S/C6H4N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h1-2H,(H,10,11)(H,7,8,9,12)",pKa1,6.4,20,Equilibrium partial covalent hydration,E3bg,Approximate,I5,,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant2943,O=c1cnc2[nH]cnc(=O)c2[nH]1,"InChI=1S/C6H4N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h1-2H,(H,10,11)(H,7,8,9,12)",pKa2,9.51,20,Equilibrium partial covalent hydration,E3bg,Approximate,I5,,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant2943,O=c1cnc2[nH]cnc(=O)c2[nH]1,"InChI=1S/C6H4N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h1-2H,(H,10,11)(H,7,8,9,12)",pKa1,8.34,20,Covalently hydrated species,E3bg,Approximate,I5,,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant2943,O=c1cnc2[nH]cnc(=O)c2[nH]1,"InChI=1S/C6H4N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h1-2H,(H,10,11)(H,7,8,9,12)",pKa2,10.08,20,Covalently hydrated species,E3bg,Approximate,I5,,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant2944,O=c1cnc2c(=O)nc[nH]c2[nH]1,"InChI=1S/C6H4N4O2/c11-3-1-7-4-5(10-3)8-2-9-6(4)12/h1-2H,(H2,8,9,10,11,12)",pKa1,6.08,20,C=0.0013,E3bg,Approximate,A22,,,"Pteridine-4,7(1H,8H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2944,O=c1cnc2c(=O)nc[nH]c2[nH]1,"InChI=1S/C6H4N4O2/c11-3-1-7-4-5(10-3)8-2-9-6(4)12/h1-2H,(H2,8,9,10,11,12)",pKa2,9.62,20,C=0.0013,E3bg,Approximate,A22,,,"Pteridine-4,7(1H,8H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2945,Oc1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H",pKa1,7.38,13.6,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2945,Oc1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H",pKa1,7.34,20.2,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2945,Oc1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H",pKa1,7.3,26.1,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2945,Oc1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H",pKa2,10.16,12.7,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2945,Oc1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H",pKa2,10.06,19.4,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2945,Oc1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H",pKa2,9.99,25.1,Thermodynamic quantities are derived from these results,O5,Approximate,B38,,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2946,O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1,"InChI=1S/C6H4N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h1H,(H,8,11)(H2,7,9,10,12,13)",pKa1,5.85,20,,E3bg,Approximate,P43,,,"Pteridine-2,4,6(1H,3H,5H)-trione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2946,O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1,"InChI=1S/C6H4N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h1H,(H,8,11)(H2,7,9,10,12,13)",pKa2,9.43,20,,E3bg,Approximate,P43,,,"Pteridine-2,4,6(1H,3H,5H)-trione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2947,O=c1cnc2c(=O)[nH]c(=O)[nH]c2[nH]1,"InChI=1S/C6H4N4O3/c11-2-1-7-3-4(8-2)9-6(13)10-5(3)12/h1H,(H3,8,9,10,11,12,13)",pKa1,3.61,20,C=0.0005,E3bg,Approximate,A29,,,"Pteridine-2,4,7(1H,3H,8H)-trione-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2947,O=c1cnc2c(=O)[nH]c(=O)[nH]c2[nH]1,"InChI=1S/C6H4N4O3/c11-2-1-7-3-4(8-2)9-6(13)10-5(3)12/h1H,(H3,8,9,10,11,12,13)",pKa1,3.43,20,C=0.001,E3bg,Approximate,P42,,,"Pteridine-2,4,7(1H,3H,8H)-trione-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2947,O=c1cnc2c(=O)[nH]c(=O)[nH]c2[nH]1,"InChI=1S/C6H4N4O3/c11-2-1-7-3-4(8-2)9-6(13)10-5(3)12/h1H,(H3,8,9,10,11,12,13)",pKa2,9.8,20,C=0.001,E3bg,Approximate,P42,,,"Pteridine-2,4,7(1H,3H,8H)-trione-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2948,O=C(O)c1n[nH]c2c(=O)nc[nH]c12,"InChI=1S/C6H4N4O3/c11-5-3-2(7-1-8-5)4(6(12)13)10-9-3/h1H,(H,9,10)(H,12,13)(H,7,8,11)",pKa1,3.6,,Conditions not stated,E3bg,Uncertain,R27,,,"1H-Pyrazolo[4,3-d]pyrimidine-3-carboxylic acid, 4,7-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2949,O=C(O)c1csccc1=O,"InChI=1S/C6H4O3S/c7-5-1-2-10-3-4(5)6(8)9/h1-3H,(H,8,9)",pKa1,4.1,25,,C2,Uncertain,S11,,,"1-Thiacyclohexa-2,5-diene-3-carboxylic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2950,O=C(O)c1nccnc1C(=O)O,"InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)",pKaH1,0.9,,Conditions not stated,O5 & E3bg,Uncertain,M56,,,"2,3-Pyrazinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant2950,O=C(O)c1nccnc1C(=O)O,"InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)",pKa1,2.2,,Conditions not stated,O5 & E3bg,Uncertain,M56,,,"2,3-Pyrazinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2950,O=C(O)c1nccnc1C(=O)O,"InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)",pKa1,3.57,,Conditions not stated,O,,S12,,,"2,3-Pyrazinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2951,O=C(O)c1cnc(C(=O)O)cn1,"InChI=1S/C6H4N2O4/c9-5(10)3-1-7-4(2-8-3)6(11)12/h1-2H,(H,9,10)(H,11,12)",pKa1,2.29,,,O,,S12,,,"2,5-Pyrazinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2952,O=C(O)c1cnncc1C(=O)O,"InChI=1S/C6H4N2O4/c9-5(10)3-1-7-8-2-4(3)6(11)12/h1-2H,(H,9,10)(H,11,12)",pKa1,3.3,,Conditions not stated,E3bg,Uncertain,M56,,,"4,5-Pyridazinedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2953,O=C(O)c1cscc1C(=O)O,"InChI=1S/C6H4O4S/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1,2.81,,Conditions not stated,E3bg,Uncertain,O1,,,"3,4-Thiophenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2953,O=C(O)c1cscc1C(=O)O,"InChI=1S/C6H4O4S/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)",pKa2,6.93,,Conditions not stated,E3bg,Uncertain,O1,,,"3,4-Thiophenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2954,O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-],"InChI=1S/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H",pKa1,4.96,25,C=0.0002,O5,Approximate,R34,,,"phenol, 2,3-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2954,O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-],"InChI=1S/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H",pKa1,4.98,25,C=0.0002,E3bg,Approximate,R34,,,"phenol, 2,3-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,4.073,25,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,4.1,25,C=0.0002,O5,Approximate,M19,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,3.93,25,I=0.1,O5,Approximate,M19,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,4.07,25,"C=0.002, I=0.5, mixed constant",O5,Approximate,R15,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,4.12,25,"C=0.002, I=0.5, mixed constant",E3bg,Approximate,G21,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,4.68,25,"C=0.002, I=0.5, mixed constant",E3bg,Approximate,G21,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,4.07,25,I<0.07,O3,Approximate,B51,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,4.59,25,Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,4.06,25,Based on pK=5.28 for acetic acid in D2O,O5,Uncertain,W12,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O -serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,4.55,25,Based on pK=5.28 for acetic acid in D2O,O5,Uncertain,W12,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,4.017,35,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,3.947,50,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,3.91,60,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,3.873,75,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,3.854,90,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2956,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H",pKa1,5.21,25,C=0.0001,O5,Approximate,R34,,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2956,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H",pKa1,5.04,25,"C=0.00001-0.0001, I=0.1, mixed constant",O5,Approximate,H11,,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2956,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H",pKa1,5.212,25,"C=0.00001-0.0001, I=0.1, mixed constant",,,S88,,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2956,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H",pKa1,5.2,25,I<0.07,O3,Approximate,B51,,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2956,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H",pKa1,5.73,25,Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant2956,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H",pKa1,5.19,25,Based on pK=5.28 for acetic acid in D2O,O5,Uncertain,W12,,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O -serjeant2956,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H",pKa1,5.7,25,Based on pK=5.28 for acetic acid in D2O,O5,Uncertain,W12,,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,"InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H",pKa1,3.695,25,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,"InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H",pKa1,3.73,25,I<0.07,O3,Approximate,B51,,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,"InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H",pKa1,4.22,25,Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,"InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H",pKa1,3.652,35,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,"InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H",pKa1,3.611,50,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,"InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H",pKa1,3.593,60,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,"InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H",pKa1,3.582,75,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,"InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H",pKa1,3.578,90,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2958,O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-],"InChI=1S/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H",pKa1,5.42,25,C=0.00007,O5,Approximate,R34,,,"phenol, 3,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.684,25,m=0.0004,O5a,Reliable,R31,,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,7.305,25,m=0.0004,O5a,Reliable,R31,,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O -serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.69,25,C=0.0005,O5,Approximate,R34,,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.66,25,C=0.0005,E3bg,Approximate,R34,,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.732,25,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.937,5,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.884,10,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.831,15,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.78,20,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.686,30,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.644,35,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.604,40,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.567,45,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.531,50,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.495,55,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.466,60,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2960,O=C(O)c1cc([N+](=O)[O-])cc[n+]1[O-],"InChI=1S/C6H4N2O5/c9-6(10)5-3-4(8(12)13)1-2-7(5)11/h1-3H,(H,9,10)",pKa1,1.78,,C=0.04 or 0.001 (?),E,,K51,,,"2-Pyridinecarboxylic acid, N-oxide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2961,O=C(O)c1c[n+]([O-])ccc1[N+](=O)[O-],"InChI=1S/C6H4N2O5/c9-6(10)4-3-7(11)2-1-5(4)8(12)13/h1-3H,(H,9,10)",pKaH(N+-OH),0.5,,Conditions not stated,E,Uncertain,D52,,,"3-Pyridinecarboxylic acid, N-oxide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant2962,O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-],"InChI=1S/C6H4N2O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H",pKa1,4.02,30,"I=0.1(NaClO4), mixed constant",E,Uncertain,M59,,,"1,2-Benzenediol, 3,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2962,O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-],"InChI=1S/C6H4N2O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H",pKa2,8.24,30,"I=0.1(NaClO4), mixed constant",E,Uncertain,M59,,,"1,2-Benzenediol, 3,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2963,O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H",pKa1,3.32,30,"I=0.1(NaClO4), mixed constants",E,Uncertain,M59,,,"1,2-Benzenediol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2963,O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H",pKa2,9.86,30,"I=0.1(NaClO4), mixed constants",E,Uncertain,M59,,,"1,2-Benzenediol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2964,O=C1C(O)=C(S(=O)(=O)O)C(=O)C(O)=C1S(=O)(=O)O,"InChI=1S/C6H4O10S2/c7-1-2(8)6(18(14,15)16)4(10)3(9)5(1)17(11,12)13/h7,10H,(H,11,12,13)(H,14,15,16)",pKa1,0.75,25,"I=0.5(HCl-NaCl), concentration constants",,Uncertain,B42,,,"1,4-Cyclohexadiene-1,4-disulfonic acid, 2,5-dihydroxy-3,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,Euthiochronic acid,serjeant,,A,, -serjeant2964,O=C1C(O)=C(S(=O)(=O)O)C(=O)C(O)=C1S(=O)(=O)O,"InChI=1S/C6H4O10S2/c7-1-2(8)6(18(14,15)16)4(10)3(9)5(1)17(11,12)13/h7,10H,(H,11,12,13)(H,14,15,16)",pKa2,3.81,25,"I=0.5(HCl-NaCl), concentration constants",,Uncertain,B42,,,"1,4-Cyclohexadiene-1,4-disulfonic acid, 2,5-dihydroxy-3,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,Euthiochronic acid,serjeant,,A,, -serjeant2965,S=c1ncc2nccnc2[nH]1,"InChI=1S/C6H4N4S/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pK(anhydrous),6.52,20,"""Anhydrous"" species",E3bg,Approximate,I5,,,Pteridine-2(1H)-thione-,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,other,, -serjeant2965,S=c1ncc2nccnc2[nH]1,"InChI=1S/C6H4N4S/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKa1,9,20,Equilibrium pK partial covalent hydration,E3bg,Approximate,I5,,,Pteridine-2(1H)-thione-,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2965,S=c1ncc2nccnc2[nH]1,"InChI=1S/C6H4N4S/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pK(hydrate),9.72,20,Covalently hydrated species,E3bg,Approximate,I5,,,Pteridine-2(1H)-thione-,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,other,, -serjeant2966,S=c1nc[nH]c2nccnc12,"InChI=1S/C6H4N4S/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKa1,6.81,20,I=0.0016,E3bg,Approximate,A24,,,Pteridine-4(1H)-thione-,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2967,S=c1cnc2cnc[nH]c-2n1,"InChI=1S/C6H4N4S/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1-3H,(H,7,9,10,11)",pKa1,5.5,20,C=0.002,E3bg,Approximate,A26,,,Pteridine-7(1H)-thione-,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2968,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.84,25,C=0.001,O5,Approximate,G41,Thermodynamic quantities are derived from the results,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant2968,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKa1,12.68,25,C=0.0002 (pK of hydrated aldehyde),O5,Uncertain,G43,,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2968,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,4.13,5,C=0.001,O5,Approximate,G41,Thermodynamic quantities are derived from the results,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant2968,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,4,15,C=0.001,O5,Approximate,G41,Thermodynamic quantities are derived from the results,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant2968,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.76,30,C=0.001,O5,Approximate,G41,Thermodynamic quantities are derived from the results,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant2968,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.57,40,C=0.001,O5,Approximate,G41,Thermodynamic quantities are derived from the results,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant2968,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.42,50,C=0.001,O5,Approximate,G41,Thermodynamic quantities are derived from the results,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant2968,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.25,60,C=0.001,O5,Approximate,G41,Thermodynamic quantities are derived from the results,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant2969,O=Cc1cccnc1,InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H,pKa1,13,30,"I=0.1 (KCl), mixed constant (pK of hydrated species)",E3bg,Very uncertain,E18,,,3-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2970,O=Cc1ccncc1,InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H,pKa1,12.05,30,"I=0.1 (KCl), mixed constant (pK of hydrated species)",E3bg,Uncertain,E18,,,4-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant2972,Cc1n[nH]c2ncnc(=O)c-2n1,"InChI=1S/C6H5N5O/c1-3-9-4-5(11-10-3)7-2-8-6(4)12/h2H,1H3,(H,7,8,11,12)",pKa1,7,20,"C<0.0001, I=0.01, mixed constant",O5,Approximate,B141,,,"pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.555,25,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.527,25,"C=0.00004, I=0.01",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.48,25,"C=0.00004, I=0.01",CAL,Approximate,O6,Thermodynamic quantities are also given, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.25,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are also given, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.53,25,C~0.0002,O5,Approximate,B77,, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.34,25,"C~0.0001-0.0002, I=0.1, mixed constant",O5,Approximate,S76,, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pK(excited),3.3,,pK of electronically excited singlet state calculated assuming pK=8.5 in ground state,FLU/O5,Very uncertain,B25,, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.827,5,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.747,10,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.675,15,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.611,20,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.507,30,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.465,35,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.43,40,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.4,45,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.377,50,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.77,5,"C=0.00004, I=0.01",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.698,10,"C=0.00004, I=0.01",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.634,15,"C=0.00004, I=0.01",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.572,20,"C=0.00004, I=0.01",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.473,30,"C=0.00004, I=0.01",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.404,35,"C=0.00004, I=0.01",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.119,25,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.08,25,m=0.00018,CAL,Approximate,O6,Thermodynamic quantities are also given,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.13,25,C=0.0002,O5,Approximate,B77,,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.76,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.8,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are also given,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.13,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pK(excited),4,,"pK of electronically excited singlet state, calculated assuming pK=0.1 in ground state",FLU/05,Very uncertain,B25,,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.332,10,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.258,15,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.186,20,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.055,30,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.995,35,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.938,40,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.883,45,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.833,50,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.784,55,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.739,60,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.406,25.9,m=0.0002,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.38,25,C=0.004-0.04,CAL,Approximate,"F8, O6",Thermodynamic quantities are also given,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.42,25,C=0.0002,O5,Approximate,B77,,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.16,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are also given,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.1,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.35,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,3.5,,pK of electronically excited singlet state calculated assuming pK=9.4 in ground state,FLU/05,Very uncertain,B25,,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.564,15.9,m=0.0002,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.261,37.6,m=0.0002,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.164,47.2,m=0.0002,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.041,57.2,m=0.0002,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.045,59.3,m=0.0002,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.452,25,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.44,25,C=0.00029,O5,Approximate,B77,,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.22,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.33,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.705,5,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.634,10,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.569,15,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.508,20,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.4,30,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.352,35,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.308,40,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.268,45,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.23,50,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.031,25,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.03,25,C=0.0003,O5,Approximate,B77,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9,25,C=0.00023,O3,Approximate,A67,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.75,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.06,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.249,10,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.172,15,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.099,20,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.967,30,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.907,35,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.853,40,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.801,45,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.753,50,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.708,55,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.666,60,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.366,23.6,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.36,25,C=0.0003,O5,Approximate,B77,, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.06,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.17,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,M5,, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.35,25,"I=0.5(KNO3), mixed constant",O5,Uncertain,W12,, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.94,25,"I=0.5(KNO3), mixed constant",O5,Uncertain,W12,, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1(excited),2.9,,pK of electronically excited singlet state calculated assuming in ground state,FLU/05,Very uncertain,B25,, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.641,5.7,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.581,9.4,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.481,15.1,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.244,31.9,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.152,39.7,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.073,45.3,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.019,50.8,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,8.971,56,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,8.947,58.6,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.513,25,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.51,25,C=0.00012,O5,Approximate,B77,,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.44,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.765,5,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.694,10,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.628,15,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.568,20,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.463,30,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.418,35,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.377,40,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.34,45,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.306,50,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.033,25,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.06,25,C=0.00023,O5,Approximate,B77,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.74,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.261,10,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.18,15,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.104,20,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.967,30,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.905,35,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.848,40,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.794,45,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.744,50,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.697,55,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.653,60,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2981,Oc1ccc(I)cc1,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.327,24.5,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2981,Oc1ccc(I)cc1,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.3,25,C=0.00023,O5,Approximate,B77,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2981,Oc1ccc(I)cc1,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.21,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2981,Oc1ccc(I)cc1,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.538,10,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2981,Oc1ccc(I)cc1,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.519,11.7,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2981,Oc1ccc(I)cc1,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.444,16.5,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2981,Oc1ccc(I)cc1,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.206,33.8,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2981,Oc1ccc(I)cc1,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.126,41.9,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2981,Oc1ccc(I)cc1,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.053,50,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2981,Oc1ccc(I)cc1,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,8.994,55.7,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2982,Oc1ccccc1F,"InChI=1S/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.7,25,C=0.00045,O5,Approximate,B77,,,"phenol, 2-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2982,Oc1ccccc1F,"InChI=1S/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.49,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 2-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2982,Oc1ccccc1F,"InChI=1S/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.73,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,C80,Thermodynamic quantities are also given,,"phenol, 2-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2983,Oc1cccc(F)c1,"InChI=1S/C6H5FO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.21,25,C=0.00045,O5,Approximate,B77,,,"phenol, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2983,Oc1cccc(F)c1,"InChI=1S/C6H5FO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.29,25,C=0.00045,O5,Approximate,C80,Thermodynamic quantities are also given,,"phenol, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2983,Oc1cccc(F)c1,"InChI=1S/C6H5FO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.81,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2984,Oc1ccc(F)cc1,"InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.91,25,C=0.0002,O5,Approximate,B77,,,"phenol, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2984,Oc1ccc(F)cc1,"InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.89,25,C=0.0002,O5,Approximate,C80,Thermodynamic quantities are also given,,"phenol, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2984,Oc1ccc(F)cc1,"InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.75,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2984,Oc1ccc(F)cc1,"InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.46,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2984,Oc1ccc(F)cc1,"InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pK(excited),3.5,,pK of electronically excited singlet state calculated assuming pK=9.8 in ground state,FLU/05,Very uncertain,B25,,,"phenol, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant2985,O=C1C=CC(=NO)C=C1,"InChI=1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,9H",pKa1,6.35,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone, 1-oxime-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2985,O=C1C=CC(=NO)C=C1,"InChI=1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,9H",pKa1,6.25,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,"1,4-Benzoquinone, 1-oxime-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant2986,O=Nc1ccc(O)cc1,"InChI=1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,8H",pKa1,6.361,25,"m=0.00007, I=0.01-0.04",O5a,Reliable,F12,,,"phenol, 4-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2987,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKaH1,1.03,25,"C=0.01, I=0.11(NaClO4), mixed constants",E3bg,Uncertain,D61,, Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picolinic acid,serjeant,,AH,, -serjeant2987,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.3,25,"C=0.01, I=0.11(NaClO4), mixed constants",E3bg,Approximate,D61,, Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picolinic acid,serjeant,,A,25 (assumed), -serjeant2987,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKaH1,1.07,25,"C=0.05, I=0.5(NaClO4), concentration constants",E3bg,Uncertain,M105,, Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picolinic acid,serjeant,,AH,, -serjeant2987,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.25,25,"C=0.05, I=0.5(NaClO4), concentration constants",E3bg,Approximate,M105,, Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picolinic acid,serjeant,,A,25 (assumed), -serjeant2987,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKaH1,1.36,25,I=3.0(KBr),E3bg,Uncertain,P6,, Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picolinic acid,serjeant,,AH,, -serjeant2987,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.8,25,I=3.0(KBr),E3bg,Approximate,P6,, Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picolinic acid,serjeant,,A,25 (assumed), -serjeant2987,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKaH1,1.5,18,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,, Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picolinic acid,serjeant,,AH,18+2, -serjeant2987,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.43,18,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,, Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picolinic acid,serjeant,,A,18+2, -serjeant2987,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.2,25,"C=0.01 or 0.001, I=0.1(KNO3), concentration constant",E3bg,Approximate,T28,, Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picolinic acid,serjeant,,A,, -serjeant2988,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKa2,4.78,25,"C=0.00015, I=1.0, mixed constant",O5,Uncertain,S19,,,3-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Nicotinic acid,serjeant,,A,, -serjeant2988,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKa2,4.89,,"C=0.00015, I=1.0, mixed constant",E,,K51,,,3-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Nicotinic acid,serjeant,,A,, -serjeant2989,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKa1,4.9,,,E,,K51,,,4-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isonicotinic acid,serjeant,,A,, -serjeant2990,Nc1nc(=O)c2[nH]c(=O)cnc2[nH]1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)",pKa1,6.25,20,C=0.001,E3bg,Uncertain,A24,,,"pteridine-4,6(1H,5H)-dione, 2-amino-",['manual_inconsistent'],1,Xanthopterin,serjeant,,A,, -serjeant2990,Nc1nc(=O)c2[nH]c(=O)cnc2[nH]1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)",pKa2,9.23,20,C=0.001,E3bg,Approximate,A24,,,"pteridine-4,6(1H,5H)-dione, 2-amino-",['manual_inconsistent'],1,Xanthopterin,serjeant,,A,20 (assumed), -serjeant2991,Nc1nc(=O)c2ncc(=O)[nH]c2[nH]1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)",pKa1,7.34,20,,O5,Approximate,P57,,,"pteridine-4,7(1H,8H)-dione, 2-amino-",['manual_inconsistent'],1,Isoxanthopterin,serjeant,,A,, -serjeant2991,Nc1nc(=O)c2ncc(=O)[nH]c2[nH]1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)",pKa2,10.06,20,,O5,Uncertain,P57,,,"pteridine-4,7(1H,8H)-dione, 2-amino-",['manual_inconsistent'],1,Isoxanthopterin,serjeant,,A,20 (assumed), -serjeant2992,Oc1ccc(Cl)cc1O,"InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",pKa1,8.62,25,"I=0.1 (KCl), concentration constants",O5,Approximate,P63,, Other value in M70,"1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2992,Oc1ccc(Cl)cc1O,"InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",pKa2,12.55,25,"I=0.1 (KCl), concentration constants",O5,Approximate,P63,, Other value in M70,"1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2992,Oc1ccc(Cl)cc1O,"InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",pKa1,8.43,30,"I=0.1(KNO3), mixed constants",E3bg,Approximate,M123,, Other value in M70,"1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2992,Oc1ccc(Cl)cc1O,"InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",pKa2,11.54,30,"I=0.1(KNO3), mixed constants",E3bg,Approximate,M123,, Other value in M70,"1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2992,Oc1ccc(Cl)cc1O,"InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",pKa1,8.7,25,"I=0.1 (KCl), concentration constants",E3bg & O5,Uncertain,A1,, Other value in M70,"1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2992,Oc1ccc(Cl)cc1O,"InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",pKa2,12.4,25,"I=0.1 (KCl), concentration constants",E3bg & O5,Uncertain,A1,, Other value in M70,"1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2993,Oc1ccc(O)c(Cl)c1,"InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H",pKa1,8.91,13,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2993,Oc1ccc(O)c(Cl)c1,"InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H",pKa2,10.86,13,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2993,Oc1ccc(O)c(Cl)c1,"InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H",pKa1,8.81,23,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2993,Oc1ccc(O)c(Cl)c1,"InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H",pKa2,10.78,23,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2994,Oc1ccc(Br)cc1O,"InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",pKa1,8.7,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"1,2-Benzenediol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2994,Oc1ccc(Br)cc1O,"InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",pKa2,12.4,25,"I=0.1(KCl), concentration constants",O5,Uncertain,A1,,,"1,2-Benzenediol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant2995,Oc1ccc(O)c(Br)c1,"InChI=1S/C6H5BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H",pKa1,8.78,13,"I=0.1(KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2995,Oc1ccc(O)c(Br)c1,"InChI=1S/C6H5BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H",pKa2,10.77,13,"I=0.1(KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2995,Oc1ccc(O)c(Br)c1,"InChI=1S/C6H5BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H",pKa1,8.67,22,"I=0.1(KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2995,Oc1ccc(O)c(Br)c1,"InChI=1S/C6H5BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H",pKa2,10.68,22,"I=0.1(KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.23,25,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.22,25,C=0.004-0.04,CAL,Approximate,F8,Thermodynamic quantities are also given," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.21,25,C=0.004-0.04,O5,Approximate,B77,," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.25,25,C=0.0002,O5,Approximate,M19,," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.06,25,"I=0.1, mixed constant",O5,Approximate,M19,," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.08,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.04,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.08,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.22,25,"C=0.0002, I=0.5, mixed constant",E3bg,Approximate,G21,," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.82,25,"C=0.0002, I=0.5, mixed constant",E3bg,Approximate,G21,," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.499,5,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.424,10,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.353,15,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.293,20,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.18,30,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.135,35,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.085,40,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.043,45,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,6.993,50,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,6.966,55,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,6.931,60,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.355,25,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.36,25,C=0.00038,O5a,Reliable,B97,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.35,25,C=0.004-0.04,CAL,Approximate,F8,Thermodynamic quantities are also given, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.12,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are also given, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.04,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.23,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.18,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,M5,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.663,5,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.547,10,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.475,15,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.423,20,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.284,30,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.232,35,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.167,40,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.111,45,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.624,5,C=0.00038,O5a,Reliable,B97,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.553,10,C=0.00038,O5a,Reliable,B97,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.485,15,C=0.00038,O5a,Reliable,B97,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.421,20,C=0.00038,O5a,Reliable,B97,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.303,30,C=0.00038,O5a,Reliable,B97,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.249,35,C=0.00038,O5a,Reliable,B97,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.198,40,C=0.00038,O5a,Reliable,B97,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.149,45,C=0.00038,O5a,Reliable,B97,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.103,50,C=0.00038,O5a,Reliable,B97,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.156,25,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.14,25,C=0.004-0.04,CAL,Approximate,F8,Thermodynamic quantities are given, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.151,25,m=0.00007,O5a,Reliable,F12,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.16,25,C=0.0002,O5,Approximate,M19,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,6.98,25,"I=0.1, mixed constant",O5,Approximate,M19,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.02,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,6.89,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are given, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,6.96,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,M5,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.14,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,G21,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.72,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,G21,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.501,0,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.425,5,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.35,10,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.281,15,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.216,20,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.101,30,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.046,35,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.001,40,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,6.958,45,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,6.914,50,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,6.875,55,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,6.839,60,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2999,O=C(O)c1ncccc1O,"InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)",pKa2,5.17,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,"2-Pyridinecarboxylic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant2999,O=C(O)c1ncccc1O,"InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)",pKa3,10.76,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,"2-Pyridinecarboxylic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3000,O=C(O)c1ccc(O)nc1,"InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)",pKa1,3.82,20,C=0.005,E3bg,Approximate,A18,,,"3-Pyridinecarboxylic acid, 6-hydroxy-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3001,O=C(O)c1ccncc1O,"InChI=1S/C6H5NO3/c8-5-3-7-2-1-4(5)6(9)10/h1-3,8H,(H,9,10)",pKaH1,0.1,25,"I=0.1 (KCl), mixed constants",O5,Approximate,F35a,,,"4-Pyridinecarboxylic acid, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant3001,O=C(O)c1ccncc1O,"InChI=1S/C6H5NO3/c8-5-3-7-2-1-4(5)6(9)10/h1-3,8H,(H,9,10)",pKa2,11.3,25,"I=0.1 (KCl), mixed constants",O5,Approximate,F35a,,,"4-Pyridinecarboxylic acid, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3001,O=C(O)c1ccncc1O,"InChI=1S/C6H5NO3/c8-5-3-7-2-1-4(5)6(9)10/h1-3,8H,(H,9,10)",pKa1,4.83,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,F35a,,,"4-Pyridinecarboxylic acid, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), -serjeant3002,O=C(O)c1cccc[n+]1[O-],"InChI=1S/C6H5NO3/c8-6(9)5-3-1-2-4-7(5)10/h1-4H,(H,8,9)",pKa1,3.64,,,E,,K51,,,2-Pyridinecarboxylic acid N-oxide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Picolinic acid N-oxide,serjeant,,A,, -serjeant3003,O=C(O)c1ccc[n+]([O-])c1,"InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)",pKaH(N+-OH),2.74,,Conditions not stated,E,Uncertain,D52,,,3-Pyridinecarboxylic acid N-oxide,['manual_inconsistent'],1,Nicotinic acid N-oxide,serjeant,,AH,, -serjeant3003,O=C(O)c1ccc[n+]([O-])c1,"InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)",pKaH(N+-OH),2.63,,Conditions not stated,E,,K51,,,3-Pyridinecarboxylic acid N-oxide,['manual_inconsistent'],1,Nicotinic acid N-oxide,serjeant,,AH,, -serjeant3004,O=C(O)c1cc[n+]([O-])cc1,"InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)",pKa1,2.9,,,E,,K51,,,4-Pyridinecarboxylic acid N-oxide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Isonicotinic acid N-oxide,serjeant,,A,, -serjeant3005,Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1,"InChI=1S/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)",pKa1,7.6,20,,O5/O6,Uncertain,P56,,,"pteridine-4,6,7(1H,5H,8H)-trione, 2-amino-",['manual_inconsistent'],1,Leucopterin,serjeant,,A,, -serjeant3005,Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1,"InChI=1S/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)",pKa3,13.6,20,,O5/O6,Uncertain,P56,,,"pteridine-4,6,7(1H,5H,8H)-trione, 2-amino-",['manual_inconsistent'],1,Leucopterin,serjeant,,A,, -serjeant3005,Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1,"InChI=1S/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)",pKa2,9.78,20,,O5/O6,Approximate,P56,,,"pteridine-4,6,7(1H,5H,8H)-trione, 2-amino-",['manual_inconsistent'],1,Leucopterin,serjeant,,A,20 (assumed), -serjeant3008,O=c1cc(CCl)occ1O,"InChI=1S/C6H5ClO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2",pKa1,7.4,25,"I=0.5(NaCl), mixed constant",E3bg & O5,Approximate,C46,,,"4H-Pyran-4-one, 6-chloromethyl-3-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chlorokojic acid,serjeant,,A,, -serjeant3008,O=c1cc(CCl)occ1O,"InChI=1S/C6H5ClO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2",pKaH1,-1.71,25,"In aq.H2SO4 solutions, Ho scale",O6,Uncertain,C47,,,"4H-Pyran-4-one, 6-chloromethyl-3-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chlorokojic acid,serjeant,,AH,,aq.H2SO4 -serjeant3008,O=c1cc(CCl)occ1O,"InChI=1S/C6H5ClO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2",pKa1,7.7,25,I=0.01-0.5(NaCl),E3bg,Approximate,C47,,,"4H-Pyran-4-one, 6-chloromethyl-3-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chlorokojic acid,serjeant,,A,25 (assumed), -serjeant3009,O=c1cc(CI)occ1O,"InChI=1S/C6H5IO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2",pKa1,7.5,25,"I=0.5(NaCl), mixed constant",E3bg & O5,Approximate,C46,,,"4H-Pyran-4-one, 3-hydroxy-6-iodomethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,Iodokojic acid,serjeant,,A,, -serjeant3009,O=c1cc(CI)occ1O,"InChI=1S/C6H5IO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2",pKaH1,-1.6,25,"In aq. H2SO4 solution, Ho scale",O6,Uncertain,C47,,,"4H-Pyran-4-one, 3-hydroxy-6-iodomethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,Iodokojic acid,serjeant,,AH,,H2SO4 -serjeant3009,O=c1cc(CI)occ1O,"InChI=1S/C6H5IO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2",pKa1,7.8,25,I=0.01-0.5(NaCl),E3bg,Approximate,C47,,,"4H-Pyran-4-one, 3-hydroxy-6-iodomethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,Iodokojic acid,serjeant,,A,25 (assumed), -serjeant3010,O=[N+]([O-])c1cccc(O)c1O,"InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H",pKa1,6.5,30,"I=0.1(NaClO4), mixed constants",E,Uncertain,M59,,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3010,O=[N+]([O-])c1cccc(O)c1O,"InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H",pKa2,11.48,30,"I=0.1(NaClO4), mixed constants",E,Uncertain,M59,,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3010,O=[N+]([O-])c1cccc(O)c1O,"InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H",pKa1,6.49,25,I=0.1(NaClO4),O5,Uncertain,S128,,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3010,O=[N+]([O-])c1cccc(O)c1O,"InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H",pKa2,11.83,25,I=0.1(NaClO4),O5,Uncertain,S128,,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3010,O=[N+]([O-])c1cccc(O)c1O,"InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H",pKa1,6.76,20,"I=0.1, mixed constants",E3bg,Uncertain,N24,,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3010,O=[N+]([O-])c1cccc(O)c1O,"InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H",pKa2,11.78,20,"I=0.1, mixed constants",E3bg,Uncertain,N24,,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3011,O=[N+]([O-])c1ccc(O)c(O)c1,"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",pKa1,6.78,25,"I=0.1 (KCl), concentration constants",O5,Approximate,P63,, Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3011,O=[N+]([O-])c1ccc(O)c(O)c1,"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",pKa2,10.9,25,"I=0.1 (KCl), concentration constants",O5,Approximate,P63,, Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3011,O=[N+]([O-])c1ccc(O)c(O)c1,"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",pKa1,6.59,30,"I=0.1(KNO3), mixed constants",E3bg,Approximate,M123,, Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3011,O=[N+]([O-])c1ccc(O)c(O)c1,"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",pKa2,10.75,30,"I=0.1(KNO3), mixed constants",E3bg,Approximate,M123,, Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3011,O=[N+]([O-])c1ccc(O)c(O)c1,"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",pKa1,7.19,19,I=0.1,E3bg,Uncertain,S128,, Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3011,O=[N+]([O-])c1ccc(O)c(O)c1,"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",pKa2,11.29,19,I=0.1,E3bg,Uncertain,S128,, Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3011,O=[N+]([O-])c1ccc(O)c(O)c1,"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",pKa1,6.63,30,"I=0.1(NaClO4), mixed constants",E,Uncertain,M59,, Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3011,O=[N+]([O-])c1ccc(O)c(O)c1,"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",pKa2,10.59,30,"I=0.1(NaClO4), mixed constants",E,Uncertain,M59,, Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3012,O=[N+]([O-])c1c(O)cccc1O,"InChI=1S/C6H5NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H",pKa1,6.37,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3012,O=[N+]([O-])c1c(O)cccc1O,"InChI=1S/C6H5NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H",pKa2,9.46,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3013,O=[N+]([O-])c1ccc(O)cc1O,"InChI=1S/C6H5NO4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H",pKa1,6.15,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3013,O=[N+]([O-])c1ccc(O)cc1O,"InChI=1S/C6H5NO4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H",pKa2,9.37,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3014,O=[N+]([O-])c1cc(O)cc(O)c1,"InChI=1S/C6H5NO4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H",pKa1,6.59,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3014,O=[N+]([O-])c1cc(O)cc(O)c1,"InChI=1S/C6H5NO4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H",pKa2,9.24,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3015,O=[N+]([O-])c1cc(O)ccc1O,"InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H",pKa1,7.57,10,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3015,O=[N+]([O-])c1cc(O)ccc1O,"InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H",pKa1,7.47,20,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3015,O=[N+]([O-])c1cc(O)ccc1O,"InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H",pKa2,10.11,20,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3015,O=[N+]([O-])c1cc(O)ccc1O,"InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H",pKa1,7.37,30,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3015,O=[N+]([O-])c1cc(O)ccc1O,"InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H",pKa1,7.47,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3015,O=[N+]([O-])c1cc(O)ccc1O,"InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H",pKa2,10.11,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3016,O=C(O)c1c[n+]([O-])ccc1O,"InChI=1S/C6H5NO4/c8-5-1-2-7(11)3-4(5)6(9)10/h1-3,8H,(H,9,10)",pKaH(N+-OH),3.08,,Conditions not stated,E,Uncertain,D52,,,"3-Pyridinecarboxylic acid, N-oxide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3017,Nc1[nH]c(=O)c(C(=O)O)nc1C=O,"InChI=1S/C6H5N3O4/c7-4-2(1-10)8-3(6(12)13)5(11)9-4/h1H,(H,12,13)(H3,7,9,11)",pKaH1,3.71,20,C=0.0001 in 0.01M buffer,O5,Approximate,A39,,,"2-Pyrazinecarboxylic acid, 5-amino-6-formyl-3,4-dihydro-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3017,Nc1[nH]c(=O)c(C(=O)O)nc1C=O,"InChI=1S/C6H5N3O4/c7-4-2(1-10)8-3(6(12)13)5(11)9-4/h1H,(H,12,13)(H3,7,9,11)",pKa1,7.63,20,C=0.0001 in 0.01M buffer,O5,Approximate,A39,,,"2-Pyrazinecarboxylic acid, 5-amino-6-formyl-3,4-dihydro-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3018,Nc1ncc(Sc2ccccc2N)c(O)n1,"InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)",pKa1,8,30,Mixed constant,E3d,Uncertain,G1,,,"phenol, 3-perchloryl-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3019,Nc1ncc(Sc2ccccc2N)c(O)n1,"InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)",pKa1,7.62,30,Mixed constant,E3d,Uncertain,G1,,,"phenol, 4-perchloryl-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3020,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2",pKa1,1,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"phenol, 2-amino-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3021,Sc1cccc(Cl)c1,"InChI=1S/C6H5ClS/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,5.78,25,m=0.0001,O5a,Reliable,D28,,,"benzenethiol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3022,Sc1ccc(Cl)cc1,"InChI=1S/C6H5ClS/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,6.135,25,m=0.001,O5a,Reliable,D28,,,"benzenethiol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3022,Sc1ccc(Cl)cc1,"InChI=1S/C6H5ClS/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,5.7,35,I=1.0,O5,Approximate,M81,,,"benzenethiol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3022,Sc1ccc(Cl)cc1,"InChI=1S/C6H5ClS/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,5.9,,Conditions not stated,O5,Uncertain,D9,,,"benzenethiol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3023,Sc1ccc(Br)cc1,"InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,6.02,25,m=0.0001,O5a,Reliable,D28,,,"benzenethiol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3025,ON=Cc1cccnc1,"InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H",pKaH1,4.1,25,"C=0.005-0.01, I=0.5(KNO3), mixed constants",E3bg,Uncertain,L65,,,3-Pyridinecarbaldehyde oxime,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3025,ON=Cc1cccnc1,"InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H",pKa1,10.1,25,"C=0.005-0.01, I=0.5(KNO3), mixed constants",E3bg,Uncertain,L65,,,3-Pyridinecarbaldehyde oxime,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3025,ON=Cc1cccnc1,"InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H",pKa1,10.2,not_stated,C=0.04,E3bg,Uncertain,W36,,,3-Pyridinecarbaldehyde oxime,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3026,ON=Cc1ccncc1,"InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H",pKaH1,4.9,25,"C=0.005-0.01, I=0.5(KNO3), mixed constants",E3bg,Uncertain,L65,,,4-Pyridinecarbaldehyde oxime,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3026,ON=Cc1ccncc1,"InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H",pKa1,9.6,25,"C=0.005-0.01, I=0.5(KNO3), mixed constants",E3bg,Uncertain,L65,,,4-Pyridinecarbaldehyde oxime,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3026,ON=Cc1ccncc1,"InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H",pKa1,10.2,not_stated,C=0.04,E3bg,Uncertain,W36,,,4-Pyridinecarbaldehyde oxime,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3027,NC(=O)c1ccncc1,"InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)",pKa1,11.47,25,"C=0.0002, I=0.07(KCl), mixed constant",O5,Approximate,T42,,,4-Pyridinecarboxamide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isonicotinamide,serjeant,,A,, -serjeant3027,NC(=O)c1ccncc1,"InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)",pKa1,11.58,25,"C=0.0002, I=0.07(KCl), mixed constant",O5,Approximate,T42,,,4-Pyridinecarboxamide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isonicotinamide,serjeant,,A,, -serjeant3028,Cn1cnc2nc[nH]c2c1=O,"InChI=1S/C6H6N4O/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3H,1H3,(H,7,8)",pKa1,8.8,not_stated,Mixed constant (?),O5,Uncertain,B66,,,"purin-6(1H)-one, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3029,Cn1cnc2nc[nH]c(=O)c21,"InChI=1S/C6H6N4O/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)",pKa1,9.4,not_stated,Mixed constant(?),O5,Uncertain,B66,,,"purin-6(1H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3030,Cn1cnc2c(=O)[nH]cnc21,"InChI=1S/C6H6N4O/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)",pKa1,10.3,not_stated,Mixed constant(?),O5,Uncertain,B66,,,"purin-6(1H)-one, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3031,Cn1cnc(=O)c2[nH]cnc21,"InChI=1S/C6H6N4O/c1-10-3-9-6(11)4-5(10)8-2-7-4/h2-3H,1H3,(H,7,8)",pKa1,8.4,not_stated,Mixed constant(?),O5,Uncertain,B66,,,"purin-6(3H)-one, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3032,Cn1cnc2nc(=O)[nH]c-2c1,"InChI=1S/C6H6N4O/c1-10-2-4-5(7-3-10)9-6(11)8-4/h2-3H,1H3,(H,8,11)",pKa1,9.8,,Conditions not stated,O5,Uncertain,L42,,,"purin-8(1H)-one, 1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3033,Cn1cncc2[nH]c(=O)nc1-2,"InChI=1S/C6H6N4O/c1-10-3-7-2-4-5(10)9-6(11)8-4/h2-3H,1H3,(H,8,11)",pKa1,10.5,,Conditions not stated,O5,Uncertain,L42,,,"purin-8(3H)-one, 3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3034,Cn1c(=O)[nH]c2ncncc21,"InChI=1S/C6H6N4O/c1-10-4-2-7-3-8-5(4)9-6(10)11/h2-3H,1H3,(H,7,8,9,11)",pKa1,8,,Conditions not stated,O5,Uncertain,L42,,,"purin-8(7H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3035,Cn1c(=O)[nH]c2cncnc21,"InChI=1S/C6H6N4O/c1-10-5-4(9-6(10)11)2-7-3-8-5/h2-3H,1H3,(H,9,11)",pKa1,9.2,,Conditions not stated,O5,Uncertain,L42,,,"purin-8(7H)-one, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3036,Cn1[nH]cc2c(=O)ncnc1-2,"InChI=1S/C6H6N4O/c1-10-5-4(2-9-10)6(11)8-3-7-5/h2-3,9H,1H3",pKa1,9.26,20,C=0.0001 in 0.01M buffer,O5,Approximate,L78,,,"1H-Pyrazolo[3,4-d]pyrimidin-4(2H)-one, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3037,Cc1cc(=O)n2[nH]cnc2n1,"InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3H,1H3,(H,7,8,9)",pKa1,6.22,20,I=0.1(KNO3),E3bg,Approximate,O22,,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3037,Cc1cc(=O)n2[nH]cnc2n1,"InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3H,1H3,(H,7,8,9)",pKa1,6.19,25,I=0.1(KNO3),,,F3,,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3037,Cc1cc(=O)n2[nH]cnc2n1,"InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3H,1H3,(H,7,8,9)",pKa1,6.09,35,I=0.1(KNO3),,,F3,,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3037,Cc1cc(=O)n2[nH]cnc2n1,"InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3H,1H3,(H,7,8,9)",pKa1,6.01,45,I=0.1(KNO3),,,F3,,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3038,Cc1n[nH]c2nc(N)nc(=O)c-2n1,"InChI=1S/C6H6N6O/c1-2-8-3-4(12-11-2)9-6(7)10-5(3)13/h1H3,(H3,7,9,10,12,13)",pKaH1,1.14,20,"I=0.01, mixed constants",O5,Uncertain,B139,,,"pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one, 7-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3038,Cc1n[nH]c2nc(N)nc(=O)c-2n1,"InChI=1S/C6H6N6O/c1-2-8-3-4(12-11-2)9-6(7)10-5(3)13/h1H3,(H3,7,9,10,12,13)",pKa1,6.95,20,"I=0.01, mixed constants",O5,Uncertain,B139,,,"pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one, 7-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3039,NC(=O)c1cc2[nH]nnc2nc1N,"InChI=1S/C6H6N6O/c7-4-2(5(8)13)1-3-6(9-4)11-12-10-3/h1H,(H2,8,13)(H3,7,9,10,11,12)",pKa1,5.35,20,C=0.00025,O5,Approximate,A34,,,"1H-1,2,3-Triazolo[4,5-b]pyridine-6-carboxamide, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3041,Cc1cnc(C(=O)O)cn1,"InChI=1S/C6H6N2O2/c1-4-2-8-5(3-7-4)6(9)10/h2-3H,1H3,(H,9,10)",pKa1,2.85,,,O,,S12,,,"2-Pyrazinecarboxylic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3042,ON=Cc1ncccc1O,"InChI=1S/C6H6N2O2/c9-6-2-1-3-7-5(6)4-8-10/h1-4,9-10H",pK(OH),8.1,25,C=0.04,E3bg,Uncertain,W36,,,"2-Pyridinecarbaldehyde oxime, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant3043,O=C(NO)c1ccccn1,"InChI=1S/C6H6N2O2/c9-6(8-10)5-3-1-2-4-7-5/h1-4,10H,(H,8,9)",pKa1,8.5,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G38,,,2-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,Picolinoylhydroxamic acid,serjeant,,A,, -serjeant3043,O=C(NO)c1ccccn1,"InChI=1S/C6H6N2O2/c9-6(8-10)5-3-1-2-4-7-5/h1-4,10H,(H,8,9)",pKa1,8.7,not_stated,"C=0.04, I=0.1 (KCl)",E3bg,Uncertain,H2,,,2-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,Picolinoylhydroxamic acid,serjeant,,A,, -serjeant3044,O=C(NO)c1cccnc1,"InChI=1S/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)",pKa1,8.09,25,I=0.1(NaClO4),O5,Approximate,R48,,,3-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Nicotinohydroxamic acid,serjeant,,A,, -serjeant3044,O=C(NO)c1cccnc1,"InChI=1S/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)",pKaH1,3.75,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,3-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Nicotinohydroxamic acid,serjeant,,AH,, -serjeant3044,O=C(NO)c1cccnc1,"InChI=1S/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)",pKa1,7.6,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,3-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Nicotinohydroxamic acid,serjeant,,A,, -serjeant3044,O=C(NO)c1cccnc1,"InChI=1S/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)",pKa1,8.3,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G38,,,3-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Nicotinohydroxamic acid,serjeant,,A,, -serjeant3044,O=C(NO)c1cccnc1,"InChI=1S/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)",pKa1,8.3,not_stated,"C=0.04, I=0.1(KCl)",E3bg,Uncertain,H2,,,3-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Nicotinohydroxamic acid,serjeant,,A,, -serjeant3045,O=C(NO)c1ccncc1,"InChI=1S/C6H6N2O2/c9-6(8-10)5-1-3-7-4-2-5/h1-4,10H,(H,8,9)",pKa1,7.85,25,"C=0.01, I=0.1 (KCl), mixed constant",E3bg,Approximate,G38,,,4-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Isonicotinoylhydroxamic acid,serjeant,,A,, -serjeant3045,O=C(NO)c1ccncc1,"InChI=1S/C6H6N2O2/c9-6(8-10)5-1-3-7-4-2-5/h1-4,10H,(H,8,9)",pKa1,7.8,not_stated,"C=0.04, I=0.1 (KCl)",E3bg,Uncertain,H2,,,4-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Isonicotinoylhydroxamic acid,serjeant,,A,, -serjeant3046,O=C1CNC2=CNC(=O)NC2=N1,"InChI=1S/C6H6N4O2/c11-4-2-7-3-1-8-6(12)10-5(3)9-4/h1,7H,2H2,(H2,8,9,10,11,12)",pKa1,5.84,20,I=0.01,O5,Approximate,A31,,,"pteridine-2,7(1H,3H)-dione, 5,6-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3047,O=C1CNc2[nH]cnc(=O)c2N1,"InChI=1S/C6H6N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h2H,1H2,(H,10,11)(H2,7,8,9,12)",pKa1,9.14,20,I=0.01,O5,Approximate,A31,,,"pteridine-4,6(1H,5H)-dione, 7,8-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3048,O=C1CNc2c([nH]cnc2=O)N1,"InChI=1S/C6H6N4O2/c11-3-1-7-4-5(10-3)8-2-9-6(4)12/h2,7H,1H2,(H2,8,9,10,11,12)",pKa1,8.45,20,C=0.002,E3bg,Approximate,A31,,,"pteridine-4,7(1H,8H)-dione, 5,6-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3049,O=C1Nc2nccnc2C(O)N1,"InChI=1S/C6H6N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2,5,11H,(H2,8,9,10,12)",pKa1,11.05,20,C=0.0001,O5,Approximate,A28,,,"pteridin-2(1H)-one, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3050,O=C1Nc2cncnc2NC1O,"InChI=1S/C6H6N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2,6,12H,(H,9,11)(H,7,8,10)",pKa1,9.9,20,C=0.0001,O5,Approximate,A28,,,"pteridin-6(5H)-one, 7,8-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3051,Cn1c(=O)[nH]c2nc[nH]c2c1=O,"InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)",pKa1,7.9,20,Conditions not stated,E3bg/O5,Uncertain,P55,,,"purine-2,6(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3051,Cn1c(=O)[nH]c2nc[nH]c2c1=O,"InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)",pKa2,12.2,20,Conditions not stated,E3bg/O5,Uncertain,P55,,,"purine-2,6(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3051,Cn1c(=O)[nH]c2nc[nH]c2c1=O,"InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)",pKa1,7.9,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3051,Cn1c(=O)[nH]c2nc[nH]c2c1=O,"InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)",pKa2,11.8,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3052,Cn1c(=O)[nH]c(=O)c2[nH]cnc21,"InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)",pKa1,8.45,20,Conditions not stated,E3bg,Approximate,P55,,,"purine-2,6(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3052,Cn1c(=O)[nH]c(=O)c2[nH]cnc21,"InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)",pKa2,11.92,20,Conditions not stated,O5,Uncertain,P55,,,"purine-2,6(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3052,Cn1c(=O)[nH]c(=O)c2[nH]cnc21,"InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)",pKa1,8.5,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3052,Cn1c(=O)[nH]c(=O)c2[nH]cnc21,"InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)",pKa2,11.5,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3053,Cn1cnc2[nH]c(=O)[nH]c(=O)c21,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)",pKa1,8.42,20,Conditions not stated,E3bg,Approximate,P55,,,"purine-2,6(1H,3H)-dione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3053,Cn1cnc2[nH]c(=O)[nH]c(=O)c21,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)",pKa2,>13,20,Conditions not stated,O5,Uncertain,P55,,,"purine-2,6(1H,3H)-dione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3053,Cn1cnc2[nH]c(=O)[nH]c(=O)c21,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)",pKa1,8.4,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3053,Cn1cnc2[nH]c(=O)[nH]c(=O)c21,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)",pKa2,10.5,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3054,Cn1cnc2c(=O)[nH]c(=O)[nH]c21,"InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12)",pKa1,6.12,20,Conditions not stated,E3bg,Approximate,P55,,,"purine-2,6(1H,3H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3054,Cn1cnc2c(=O)[nH]c(=O)[nH]c21,"InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12)",pKa2,>13,20,Conditions not stated,O5,Uncertain,P55,,,"purine-2,6(1H,3H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3054,Cn1cnc2c(=O)[nH]c(=O)[nH]c21,"InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12)",pKa1,5.9,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3054,Cn1cnc2c(=O)[nH]c(=O)[nH]c21,"InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12)",pKa2,10.5,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3055,Cn1cc2[nH]c(=O)nc-2[nH]c1=O,"InChI=1S/C6H6N4O2/c1-10-2-3-4(9-6(10)12)8-5(11)7-3/h2H,1H3,(H2,7,8,9,11,12)",pKa1,7.94,20,C=0.0025,E3bg,Approximate,B128,,,"purine-2,8(1H,7H)-dione, 1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3056,Cn1c2nc(=O)[nH]c-2c[nH]c1=O,"InChI=1S/C6H6N4O2/c1-10-4-3(2-7-6(10)12)8-5(11)9-4/h2H,1H3,(H,7,12)(H,8,11)",pKa1,8.39,20,C=0.0025,E3bg,Approximate,B128,,,"purine-2,8(3H,7H)-dione, 3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3057,Cn1c(=O)[nH]c2cnc(=O)[nH]c21,"InChI=1S/C6H6N4O2/c1-10-4-3(8-6(10)12)2-7-5(11)9-4/h2H,1H3,(H,8,12)(H,7,9,11)",pKa1,8.74,20,C=0.0020,E3bg,Approximate,B128,,,"purine-2,8(3H,7H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3057,Cn1c(=O)[nH]c2cnc(=O)[nH]c21,"InChI=1S/C6H6N4O2/c1-10-4-3(8-6(10)12)2-7-5(11)9-4/h2H,1H3,(H,8,12)(H,7,9,11)",pKa2,11.5,20,C=0.0020,E3bg,Uncertain,B128,,,"purine-2,8(3H,7H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3058,OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO,"InChI=1S/C6H6F8O2/c7-3(8,1-15)5(11,12)6(13,14)4(9,10)2-16/h15-16H,1-2H2",pKa1,12.1,25,,E3bg,Very uncertain,M4,,,"1,6-Hexanediol, 2,2,3,3,4,4,5,5-octafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3058,OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO,"InChI=1S/C6H6F8O2/c7-3(8,1-15)5(11,12)6(13,14)4(9,10)2-16/h15-16H,1-2H2",pKa2,12.8,25,,E3bg,Very uncertain,M4,,,"1,6-Hexanediol, 2,2,3,3,4,4,5,5-octafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3059,O=C(O)Cc1cccs1,"InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)",pKa1,3.89,25,,,Uncertain,I3,,,"acetic acid, 2-(2-thienyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3060,O=S(O)c1ccccc1,"InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)",pKa1,1.29,20,"C=0.02, mixed constant",E3bg,Approximate,R54,,,Benzenesulfinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3060,O=S(O)c1ccccc1,"InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)",pKa1,2.76,25,I=0.005,E3bg,Uncertain,D23,,,Benzenesulfinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3060,O=S(O)c1ccccc1,"InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)",pKa1,1.84,25,Some oxidation said to occur on drying,E3bg,Uncertain,B180,,,Benzenesulfinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3060,O=S(O)c1ccccc1,"InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)",pKa1,2.16,25,Some oxidation said to occur on drying,E3bg,Uncertain,B180,,,Benzenesulfinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3061,Cc1csc(C(=O)O)c1,"InChI=1S/C6H6O2S/c1-4-2-5(6(7)8)9-3-4/h2-3H,1H3,(H,7,8)",pKa1,3.59,25,"C=0.005, mixed constant -Value in mixed solvent also given",E3bg,Approximate,B188,,,"2-Thiophenecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3061,Cc1csc(C(=O)O)c1,"InChI=1S/C6H6O2S/c1-4-2-5(6(7)8)9-3-4/h2-3H,1H3,(H,7,8)",pKa1,3.56,25,C=0.01,E3bg,Approximate,O28,,,"2-Thiophenecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3061,Cc1csc(C(=O)O)c1,"InChI=1S/C6H6O2S/c1-4-2-5(6(7)8)9-3-4/h2-3H,1H3,(H,7,8)",pKa1,3.76,25,C=0.01,,,I3,,,"2-Thiophenecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3062,Cc1ccc(C(=O)O)s1,"InChI=1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)",pKa1,3.7,25,"C=0.005, mixed constant",E3bg,Approximate,B188,Value in mixed solvent is also given,,"2-Thiophenecarboxylic acid, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3062,Cc1ccc(C(=O)O)s1,"InChI=1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)",pKa1,3.76,25,"C=0.005, mixed constant",,,I3,,,"2-Thiophenecarboxylic acid, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3063,O=[Se](O)c1ccccc1,"InChI=1S/C6H6O2Se/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)",pKa1,4.7,25,"I=0.005, in 4% methanolic solution",E3bg,Approximate,D23,,,Benzeneseleninic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,methanolic -serjeant3064,Cc1ccc(C(=O)O)[se]1,"InChI=1S/C6H6O2Se/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)",pKa1,3.82,25,,,,S99,,,"2-Selenofurancarboxylic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3065a,[C@@H]12C(NC([C@H]2NC(C1)=O)=O)=O,"InChI=1S/C6H6N2O3/c9-3-1-2-4(7-3)6(11)8-5(2)10/h2,4H,1H2,(H,7,9)(H,8,10,11)/t2-,4+/m1/s1",pKa1,8.15,,,E3bg,Uncertain,C62,,,"3,6-Diazabicyclo[3.3.0]octane-2,4,7-trione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3066,COC(=O)c1cnc(=O)[nH]c1,"InChI=1S/C6H6N2O3/c1-11-5(9)4-2-7-6(10)8-3-4/h2-3H,1H3,(H,7,8,10)",pKaH1,0.65,,Conditions not stated,,Uncertain,S136,,,"Methyl (1,2-dihydro-2-oxopyrimidin-5-yl)carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3066,COC(=O)c1cnc(=O)[nH]c1,"InChI=1S/C6H6N2O3/c1-11-5(9)4-2-7-6(10)8-3-4/h2-3H,1H3,(H,7,8,10)",pKa1,7.29,,Conditions not stated,,Uncertain,S136,,,"Methyl (1,2-dihydro-2-oxopyrimidin-5-yl)carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3067,Nc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2",pKa1,7.81,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"phenol, 4-amino-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3068,Nc1cc[n+]([O-])cc1C(=O)O,"InChI=1S/C6H6N2O3/c7-5-1-2-8(11)3-4(5)6(9)10/h1-3H,7H2,(H,9,10)",pK(N+-OH),3.98,,Conditions not stated,E,Uncertain,D52,,,"3-Pyridinecarboxylic acid, N-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant3069,O=C1Nc2cnc(=O)[nH]c2NC1O,"InChI=1S/C6H6N4O3/c11-4-5(12)9-3-2(8-4)1-7-6(13)10-3/h1,5,12H,(H,8,11)(H2,7,9,10,13)",pKa1,9.44,20,C=0.0001,O5,Approximate,A28,,,"pteridine-2,6(1H,5H)-dione, 7,8-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3069,O=C1Nc2cnc(=O)[nH]c2NC1O,"InChI=1S/C6H6N4O3/c11-4-5(12)9-3-2(8-4)1-7-6(13)10-3/h1,5,12H,(H,8,11)(H2,7,9,10,13)",pKa2,11.5,20,C=0.0001,O5,Approximate,A28,,,"pteridine-2,6(1H,5H)-dione, 7,8-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3070,O=C1CNc2[nH]c(=O)[nH]c(=O)c2N1,"InChI=1S/C6H6N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h1H2,(H,8,11)(H3,7,9,10,12,13)",pKa1,7.07,20,I=0.01,O5,Approximate,A31,,,"pteridine-2,4,6(1H,3H,5H)-trione, 7,8-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3071,Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O,"InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)",pKa1,5.75,not_stated,Mixed constants,O5,Uncertain,B65,,,"purine-2,6,8(1H,3H,7H)-trione, 1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3071,Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O,"InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)",pKa2,10.6,not_stated,Mixed constants,O5,Uncertain,B65,,,"purine-2,6,8(1H,3H,7H)-trione, 1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3072,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21,"InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)",pKa1,6.2,,Conditions not stated,O5,Uncertain,J13,,,"purine-2,6,8(1H,3H,7H)-trione, 3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3072,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21,"InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)",pKa1,5.75,not stated,Mixed constants,O5,Uncertain,B65,,,"purine-2,6,8(1H,3H,7H)-trione, 3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3072,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21,"InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)",pKa2,>12,not stated,Mixed constants,O5,Uncertain,B65,,,"purine-2,6,8(1H,3H,7H)-trione, 3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3073,Cn1c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c21,"InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)",pKaH1,5.5,,Conditions not stated,O5,Uncertain,J13,,,"purine-2,6,8(1H,3H,7H)-trione, 7-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, -serjeant3073,Cn1c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c21,"InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)",pKa1,10.6,,Conditions not stated,O5,Uncertain,J13,,,"purine-2,6,8(1H,3H,7H)-trione, 7-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3073,Cn1c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c21,"InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)",pKaH1,5.6,not_stated,Mixed constants,O5,Uncertain,D38,,,"purine-2,6,8(1H,3H,7H)-trione, 7-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, -serjeant3073,Cn1c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c21,"InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)",pKa1,10.3,not_stated,Mixed constants,O5,Uncertain,D38,,,"purine-2,6,8(1H,3H,7H)-trione, 7-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3074,COc1ccc(C(=O)O)s1,"InChI=1S/C6H6O3S/c1-9-5-3-2-4(10-5)6(7)8/h2-3H,1H3,(H,7,8)",pKa1,3.8,25,"C=0.005, mixed constant -Value in mixed solvent also given",E3bg,Approximate,B188,,,5-methoxy-2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3075,O=C(O)Cc1c[nH]c(=O)[nH]c1=O,"InChI=1S/C6H6N2O4/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)",pKa1,4.31,not_stated,,O5,Uncertain,F22,,,"acetic acid, 2-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3075,O=C(O)Cc1c[nH]c(=O)[nH]c1=O,"InChI=1S/C6H6N2O4/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)",pKa2,9.97,not_stated,,O5,Uncertain,F22,,,"acetic acid, 2-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3075,O=C(O)Cc1c[nH]c(=O)[nH]c1=O,"InChI=1S/C6H6N2O4/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)",pKa3,ca 14.2,not_stated,,O5,Uncertain,F22,,,"acetic acid, 2-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3076,Cc1nc(C(=O)O)c(C(=O)O)[nH]1,"InChI=1S/C6H6N2O4/c1-2-7-3(5(9)10)4(8-2)6(11)12/h1H3,(H,7,8)(H,9,10)(H,11,12)",pKaH1,4.25,,Conditions not stated,O,,S13,,,"4,5-Imidazoledicarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3076,Cc1nc(C(=O)O)c(C(=O)O)[nH]1,"InChI=1S/C6H6N2O4/c1-2-7-3(5(9)10)4(8-2)6(11)12/h1H3,(H,7,8)(H,9,10)(H,11,12)",pKa1,8.28,,Conditions not stated,O,,S13,,,"4,5-Imidazoledicarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3077,COC(=O)c1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C6H6N2O4/c1-12-5(10)3-2-4(9)8-6(11)7-3/h2H,1H3,(H2,7,8,9,11)",pKa1,7.93,25,Titrant (CH3)4 NOH,E3bg,Approximate,J16,,,"Methyl (1,2,3,6-tetrahydro-2,6-dioxopyrimidin-4-yl)carboxylate","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Methyl orotate,serjeant,,A,, -serjeant3078,Cn1c(=O)cc(C(=O)O)[nH]c1=O,"InChI=1S/C6H6N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h2H,1H3,(H,7,12)(H,10,11)",pKa1,<1,,,O5,Uncertain,F34,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3078,Cn1c(=O)cc(C(=O)O)[nH]c1=O,"InChI=1S/C6H6N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h2H,1H3,(H,7,12)(H,10,11)",pKa2,10.52,,,O5,Uncertain,F34,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3079,Cn1c(C(=O)O)cc(=O)[nH]c1=O,"InChI=1S/C6H6N2O4/c1-8-3(5(10)11)2-4(9)7-6(8)12/h2H,1H3,(H,10,11)(H,7,9,12)",pKa1,0.7,,Conditions not stated,O5,Uncertain,F34,,,"4-Pyrimidinecarboxylic-acid, 1,2,3,6-tetrahydro-3-methyl-2,6-dioxo-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3079,Cn1c(C(=O)O)cc(=O)[nH]c1=O,"InChI=1S/C6H6N2O4/c1-8-3(5(10)11)2-4(9)7-6(8)12/h2H,1H3,(H,10,11)(H,7,9,12)",pKa2,9.82,,Conditions not stated,O5,Uncertain,F34,,,"4-Pyrimidinecarboxylic-acid, 1,2,3,6-tetrahydro-3-methyl-2,6-dioxo-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3080,O=S(=O)(O)c1ccccc1O,"InChI=1S/C6H6O4S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4,7H,(H,8,9,10)",pKa2,9.35,25,"I=0.1(KCl), concentration constant",E3bg,Uncertain,A1,,,"benzenesulfonic acid, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3081,O=S(=O)(O)c1ccc(O)cc1,"InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)",pKa2,8.95,25,"I=0.1 (KCl), concentration constant",E3bg,Uncertain,A1,,,"benzenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3081,O=S(=O)(O)c1ccc(O)cc1,"InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)",pKa2,8.56,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,M5,,,"benzenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3081,O=S(=O)(O)c1ccc(O)cc1,"InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)",pKa2,8.97,25,"I=0.5(KNO3), mixed constant",O5,Uncertain,W12,,,"benzenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3081,O=S(=O)(O)c1ccc(O)cc1,"InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)",pKa2,9.52,25,"I=0.5(KNO3), mixed constant",O5,Uncertain,W12,,,"benzenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant3082,O=S(=O)(O)c1ccc(O)c(O)c1,"InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)",pKa2,8.26,20,I=0.1(KNO3),E3bg,Approximate,B30,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3082,O=S(=O)(O)c1ccc(O)c(O)c1,"InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)",pKa3,12.8,20,I=0.1(KNO3),E3bg,Uncertain,B30,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3082,O=S(=O)(O)c1ccc(O)c(O)c1,"InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)",pKa2,8.5,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20-25, -serjeant3082,O=S(=O)(O)c1ccc(O)c(O)c1,"InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)",pKa3,12.8,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20-25, -serjeant3082,O=S(=O)(O)c1ccc(O)c(O)c1,"InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)",pKa2,8.26,30,"I=0.1 (KCl), mixed constants -Data from potassium salt",E3bg,Approximate,M112,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3082,O=S(=O)(O)c1ccc(O)c(O)c1,"InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)",pKa3,12.16,30,"I=0.1 (KCl), mixed constants -Data from potassium salt",E3bg,Approximate,M112,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3082,O=S(=O)(O)c1ccc(O)c(O)c1,"InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)",pKa2,8.1,25,"I=0.1 (KCl), concentration constants",E3bg & O5,Uncertain,A1,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3082,O=S(=O)(O)c1ccc(O)c(O)c1,"InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)",pKa3,12.2,25,"I=0.1 (KCl), concentration constants",E3bg & O5,Uncertain,A1,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3083,O=S(=O)(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C6H6O6S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,7-9H,(H,10,11,12)",pKa2,8.39,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B27,,,"benzenesulfonic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3083,O=S(=O)(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C6H6O6S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,7-9H,(H,10,11,12)",pKa3,11.4,20,"I=0.1(KNO3), mixed constants",E3bg,Uncertain,B27,,,"benzenesulfonic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3086,NC(=S)c1ccccn1,"InChI=1S/C6H6N2S/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)",pKa1,12.55,25,C=0.0001,O5,Approximate,T42,,,2-Pyridinecarbothioamide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",5,Picolinethioamide,serjeant,,A,, -serjeant3086,NC(=S)c1ccccn1,"InChI=1S/C6H6N2S/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)",pKa1,12.44,25,"C=0.0001, I=0.07(KCl), mixed constant",O5,Approximate,T42,,,2-Pyridinecarbothioamide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",5,Picolinethioamide,serjeant,,A,25 (assumed), -serjeant3088,S=C1NCc2nccnc2N1,"InChI=1S/C6H6N4S/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-2H,3H2,(H2,8,9,10,11)",pKa1,10.95,20,C=0.0001,O5,Approximate,A30,,,"pteridine-2(1H)-thione, 3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3089,Cn1cnc2nc[nH]c2c1=S,"InChI=1S/C6H6N4S/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3H,1H3,(H,7,8)",pKa1,8.8,not_stated,Mixed constant (?),O5,Uncertain,B66,,,"purine-6(1H)-thione, 1-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3090,Cc1nc2nc[nH]c2c(=S)[nH]1,"InChI=1S/C6H6N4S/c1-3-9-5-4(6(11)10-3)7-2-8-5/h2H,1H3,(H2,7,8,9,10,11)",pKa1,8.2,not_stated,Mixed constant(?),O5,Uncertain,B66,,,"purine-6(1H)-thione, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3091,Cn1cnc2nc[nH]c(=S)c21,"InChI=1S/C6H6N4S/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)",pKa1,7.9,not_stated,Mixed constant(?),O5,Uncertain,B66,,,"purine-6(1H)-thione, 7-methyl-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3092,Cc1nc2nc[nH]c(=S)c2[nH]1,"InChI=1S/C6H6N4S/c1-3-9-4-5(10-3)7-2-8-6(4)11/h2H,1H3,(H2,7,8,9,10,11)",pKa1,7.8,not_stated,Mixed constant (?),O5,Uncertain,B66,,,"purine-6(1H)-thione, 8-methyl-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3093,Cn1cnc2c(=S)[nH]cnc21,"InChI=1S/C6H6N4S/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)",pKa1,7.8,not_stated,Mixed constant (?),O5,Uncertain,B66,,,"purine-6(1H)-thione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3094,Cn1cnc(=S)c2[nH]cnc21,"InChI=1S/C6H6N4S/c1-10-3-9-6(11)4-5(10)8-2-7-4/h2-3H,1H3,(H,7,8)",pKa1,7.8,not_stated,Mixed constant(?),O5,Uncertain,B66,,,"purine-6(3H)-thione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3095,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,9.75,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3095,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,10.05,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"phenol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3096,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKa1,9.86,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3096,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKa1,9.96,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"phenol, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3097,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKa1,10.46,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3097,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKa1,10.44,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3098,NNC(=O)c1cccnc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-2-1-3-8-4-5/h1-4H,7H2,(H,9,10)",pKa1,11.49,,,O,,T44,,,"3-Pyridinecarboxamide, 2'-amino-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Nicotinic acid hydrazide,serjeant,,A,, -serjeant3099,NNC(=O)c1ccncc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",pKaH1,1.75,,,O,,Z14,,,"4-Pyridinecarboxamide, 2'-amino-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Isonicotinic acid hydrazide,serjeant,,AH,, -serjeant3099,NNC(=O)c1ccncc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",pKa1,3.57,,,O,,Z14,,,"4-Pyridinecarboxamide, 2'-amino-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Isonicotinic acid hydrazide,serjeant,,A,, -serjeant3099,NNC(=O)c1ccncc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",pKa2,10.75,,,O,,Z14,,,"4-Pyridinecarboxamide, 2'-amino-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Isonicotinic acid hydrazide,serjeant,,A,, -serjeant3100,N#CCNc1c(N)nc[nH]c1=O,"InChI=1S/C6H7N5O/c7-1-2-9-4-5(8)10-3-11-6(4)12/h3,9H,2H2,(H3,8,10,11,12)",pKa1,9.79,20,C=0.01,E3bg,Approximate,B136,,,"ethanenitrile, 2-(4-amino-1,6-dihydro-6-oxo-5-pyrimidinyl)amino-",['manual_inconsistent'],1,"Pyrimidine, 4-amino-5-cyanomethylamino-6-hydroxy",serjeant,,A,, -serjeant3101,Cc1nn2c(C)n[nH]c2nc1=O,"InChI=1S/C6H7N5O/c1-3-5(12)7-6-9-8-4(2)11(6)10-3/h1-2H3,(H,7,9,12)",pKa1,5.85,25,C=0.013,E3bg,Approximate,K9,,,"1,2,4-Triazolo[4,3-b]-1,2,4-triazin-7(1H)-one, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3102a,[C@@H]12C(NC([C@H]2CC1)=O)=O,"InChI=1S/C6H7NO2/c8-5-3-1-2-4(3)6(9)7-5/h3-4H,1-2H2,(H,7,8,9)/t3-,4+",pKa1,9.63,,Conditions not stated,E3bg,Uncertain,C62,,,"3-Azabicyclo[3.2.0]heptane-2,4-dione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3103,Nc1cccc(O)c1O,"InChI=1S/C6H7NO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H,7H2",pKaH1,7.7,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3103,Nc1cccc(O)c1O,"InChI=1S/C6H7NO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H,7H2",pKa1,10.5,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3103,Nc1cccc(O)c1O,"InChI=1S/C6H7NO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H,7H2",pKa2,11.9,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3104,Nc1ccc(O)c(O)c1,"InChI=1S/C6H7NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2",pKaH1,8.12,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant3104,Nc1ccc(O)c(O)c1,"InChI=1S/C6H7NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2",pKa1,10.65,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3104,Nc1ccc(O)c(O)c1,"InChI=1S/C6H7NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2",pKa2,12.11,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3105,Nc1c(O)cccc1O,"InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2",pKaH1,8.09,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant3105,Nc1c(O)cccc1O,"InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2",pKa1,9.35,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3105,Nc1c(O)cccc1O,"InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2",pKa2,11.58,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3106,Nc1ccc(O)cc1O,"InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2",pKaH1,7.91,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant3106,Nc1ccc(O)cc1O,"InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2",pKa1,9.16,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3106,Nc1ccc(O)cc1O,"InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2",pKa2,11.24,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3107,Nc1cc(O)cc(O)c1,"InChI=1S/C6H7NO2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H,7H2",pKaH1,7.88,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 5-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant3107,Nc1cc(O)cc(O)c1,"InChI=1S/C6H7NO2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H,7H2",pKa1,9.23,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 5-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3107,Nc1cc(O)cc(O)c1,"InChI=1S/C6H7NO2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H,7H2",pKa2,11.16,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 5-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3108,Nc1cc(O)ccc1O,"InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2",pKa1,10.18,14,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3108,Nc1cc(O)ccc1O,"InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2",pKa2,11.3,14,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3108,Nc1cc(O)ccc1O,"InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2",pKa1,10.05,22,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3108,Nc1cc(O)ccc1O,"InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2",pKa2,11.25,22,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3108,Nc1cc(O)ccc1O,"InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2",pKaH1,8.01,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant3108,Nc1cc(O)ccc1O,"InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2",pKa1,10.05,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3108,Nc1cc(O)ccc1O,"InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2",pKa2,11.25,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3109,Cc1cc[nH]c1C(=O)O,"InChI=1S/C6H7NO2/c1-4-2-3-7-5(4)6(8)9/h2-3,7H,1H3,(H,8,9)",pKa1,5.1,,,E,,S55,,,"2-Pyrrolecarboxylic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3110,Cc1c[nH]c(C(=O)O)c1,"InChI=1S/C6H7NO2/c1-4-2-5(6(8)9)7-3-4/h2-3,7H,1H3,(H,8,9)",pKa1,4.6,,,E,,S55,,,"2-Pyrrolecarboxylic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3111,Cc1ccc(C(=O)O)[nH]1,"InChI=1S/C6H7NO2/c1-4-2-3-5(7-4)6(8)9/h2-3,7H,1H3,(H,8,9)",pKa1,4.88,25,C=0.01,E3bg,Approximate,F43,,,"2-Pyrrolecarboxylic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3111,Cc1ccc(C(=O)O)[nH]1,"InChI=1S/C6H7NO2/c1-4-2-3-5(7-4)6(8)9/h2-3,7H,1H3,(H,8,9)",pKa1,5,,C=0.01,E,,S55,,,"2-Pyrrolecarboxylic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3112,Cc1[nH]ccc1C(=O)O,"InChI=1S/C6H7NO2/c1-4-5(6(8)9)2-3-7-4/h2-3,7H,1H3,(H,8,9)",pKa1,5.8,,Conditions not stated,E,,S55,,,"3-Pyrrolecarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3112,Cc1[nH]ccc1C(=O)O,"InChI=1S/C6H7NO2/c1-4-5(6(8)9)2-3-7-4/h2-3,7H,1H3,(H,8,9)",pKa1,5.75,,Conditions not stated,,Uncertain,K22,,,"3-Pyrrolecarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3113,Cc1c[nH]cc1C(=O)O,"InChI=1S/C6H7NO2/c1-4-2-7-3-5(4)6(8)9/h2-3,7H,1H3,(H,8,9)",pKa1,5.65,,,E,,S55,,,"3-Pyrrolecarboxylic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3114,Cc1cc(C(=O)O)c[nH]1,"InChI=1S/C6H7NO2/c1-4-2-5(3-7-4)6(8)9/h2-3,7H,1H3,(H,8,9)",pKa1,5.35,,,E,,S55,,,"3-Pyrrolecarboxylic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3115,CNc1[nH]c(=O)cnc1C=O,"InChI=1S/C6H7N3O2/c1-7-6-4(3-10)8-2-5(11)9-6/h2-3H,1H3,(H2,7,9,11)",pKa1,6.44,20,C=0.0025,E3bg,Approximate,B136,,,"2-Pyrazinecarbaldehyde, 4,5-dihydro-3-methylamino-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3116,COc1nc(=O)c2c(nnn2C)[nH]1,"InChI=1S/C6H7N5O2/c1-11-3-4(9-10-11)7-6(13-2)8-5(3)12/h1-2H3,(H,7,8,12)",pKa1,7.17,20,C=0.000039,O5,Approximate,A40,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(4H)-one, 5-methoxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3117,COc1nc2nn(C)nc2c(=O)[nH]1,"InChI=1S/C6H7N5O2/c1-11-9-3-4(10-11)7-6(13-2)8-5(3)12/h1-2H3,(H,7,8,10,12)",pKa1,7.69,20,C=0.000039,O5,Approximate,A40,,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-one, 5-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3118,O=[PH](O)c1ccccc1,"InChI=1S/C6H7O2P/c7-9(8)6-4-2-1-3-5-6/h1-5,9H,(H,7,8)",pKa1,1.75,25,"C=0.05, mixed constant",E3bg,Uncertain,Q1,,,Phenylphosphinic acid,['manual_inconsistent'],1,,serjeant,,A,, -serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.83,25,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.835,25.5,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,9,0.2,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.97,5,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.93,10,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.9,15,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.86,20,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.81,30,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.79,35,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.78,40,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.77,45,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.77,50,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.855,19.5,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.85,20,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.823,25.9,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.805,33,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.795,33.5,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.788,36.5,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.788,38,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.767,38.5,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3120,O=C(O)CNc1cc[nH]c(=O)n1,"InChI=1S/C6H7N3O3/c10-5(11)3-8-4-1-2-7-6(12)9-4/h1-2H,3H2,(H,10,11)(H2,7,8,9,12)",pKa2,4.4,,,O5,Uncertain,J8,,,"acetic acid, 2-(1,2-dihydro-2-oxo-4-pyrimidinyl)amino-",['manual_inconsistent'],1,"Pyrimidine, 4-carboxymethylamino-2-hydroxy",serjeant,,A,, -serjeant3120,O=C(O)CNc1cc[nH]c(=O)n1,"InChI=1S/C6H7N3O3/c10-5(11)3-8-4-1-2-7-6(12)9-4/h1-2H,3H2,(H,10,11)(H2,7,8,9,12)",pKa3,12.6,,,O5,Uncertain,J8,,,"acetic acid, 2-(1,2-dihydro-2-oxo-4-pyrimidinyl)amino-",['manual_inconsistent'],1,"Pyrimidine, 4-carboxymethylamino-2-hydroxy",serjeant,,A,, -serjeant3121,Cn1c(C(N)=O)cc(=O)[nH]c1=O,"InChI=1S/C6H7N3O3/c1-9-3(5(7)11)2-4(10)8-6(9)12/h2H,1H3,(H2,7,11)(H,8,10,12)",pKa1,9.1,,Conditions not stated,O5,Uncertain,F34,,,"4-Pyrimidinecarboxamide, 1,2,3,6-tetrahydro-3-methyl-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3122,O=P(O)(O)c1ccccc1,"InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",pKa2,7.43,25,I=0.009-1.8,"E3bg, R4",Approximate,M34,,,Phenylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3123,O=[As](O)(O)c1ccccc1,"InChI=1S/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)",pKa1,3.65,25,C=0.01,E3bg,Approximate,E10,,,Phenylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3123,O=[As](O)(O)c1ccccc1,"InChI=1S/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)",pKa2,8.77,25,C=0.01,E3bg,Approximate,E10,,,Phenylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3125,CCOC(=O)c1n[nH]c(=O)[nH]c1=O,"InChI=1S/C6H7N3O4/c1-2-13-5(11)3-4(10)7-6(12)9-8-3/h2H2,1H3,(H2,7,9,10,12)",pKa1,6.34,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"Ethyl 2,3,4,5-tetrahydro-3,5-dioxo-1,2,4-triazine-6-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3126,CN1C(=O)C(=NO)C(=O)N(C)C1=O,"InChI=1S/C6H7N3O4/c1-8-4(10)3(7-13)5(11)9(2)6(8)12/h13H,1-2H3",pKa1,4.72,,Conditions not stated,O5,Uncertain,T13,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-hydroxyimino-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3127,CCOc1nc(=O)[nH]cc1[N+](=O)[O-],"InChI=1S/C6H7N3O4/c1-2-13-5-4(9(11)12)3-7-6(10)8-5/h3H,2H2,1H3,(H,7,8,10)",pKa1,6.6,20,C=0.0025,E3bg,Uncertain,B129,,,"pyrimidin-2(1H)-one, 4-ethoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3128,CCOc1nc(=O)c([N+](=O)[O-])c[nH]1,"InChI=1S/C6H7N3O4/c1-2-13-6-7-3-4(9(11)12)5(10)8-6/h3H,2H2,1H3,(H,7,8,10)",pKa1,4.88,20,C=0.0025,E3bg,Approximate,B129,,,"pyrimidin-4(1H)-one, 2-ethoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3131a,Cl[C@@]1([C@@](C1)(C(=O)O)C)C(=O)O,"InChI=1S/C6H7ClO4/c1-5(3(8)9)2-6(5,7)4(10)11/h2H2,1H3,(H,8,9)(H,10,11)/t5-,6+/m0/s1",pKa1,2.92,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 2-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3131a,Cl[C@@]1([C@@](C1)(C(=O)O)C)C(=O)O,"InChI=1S/C6H7ClO4/c1-5(3(8)9)2-6(5,7)4(10)11/h2H2,1H3,(H,8,9)(H,10,11)/t5-,6+/m0/s1",pKa2,5.25,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 2-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3131b,Cl[C@]1([C@@](C1)(C(=O)O)C)C(=O)O,"InChI=1S/C6H7ClO4/c1-5(3(8)9)2-6(5,7)4(10)11/h2H2,1H3,(H,8,9)(H,10,11)/t5-,6-/m0/s1",pKa1,2.72,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 2-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3131b,Cl[C@]1([C@@](C1)(C(=O)O)C)C(=O)O,"InChI=1S/C6H7ClO4/c1-5(3(8)9)2-6(5,7)4(10)11/h2H2,1H3,(H,8,9)(H,10,11)/t5-,6-/m0/s1",pKa2,4.27,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 2-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3132,O=P(O)(O)Oc1ccccc1,"InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",pKa2,6.28,25,I=0.01-2.0,"E3bg, R4",Approximate,M34,,,Phenyl dihydrogen phosphate,['manual_inconsistent'],1,Phenylphosphate,serjeant,,A,, -serjeant3132,O=P(O)(O)Oc1ccccc1,"InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",pKa1,1.46,25,"C=0.005, I<0.025, mixed constants",E3bg,Uncertain,M57,,,Phenyl dihydrogen phosphate,['manual_inconsistent'],1,Phenylphosphate,serjeant,,A,, -serjeant3132,O=P(O)(O)Oc1ccccc1,"InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",pKa2,6.29,25,"C=0.005, I<0.025, mixed constants",E3bg,Uncertain,M57,,,Phenyl dihydrogen phosphate,['manual_inconsistent'],1,Phenylphosphate,serjeant,,A,, -serjeant3132,O=P(O)(O)Oc1ccccc1,"InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",pKa1,1,26,"C=0.1, I=0.1, mixed constants",E3bg,Uncertain,C31,,,Phenyl dihydrogen phosphate,['manual_inconsistent'],1,Phenylphosphate,serjeant,,A,, -serjeant3132,O=P(O)(O)Oc1ccccc1,"InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",pKa2,5.88,26,"C=0.01, I=0.1 -pk1 was determined in 10% dioxan-water. -Value corrected to 100% water",E3bg,Approximate,C31,,,Phenyl dihydrogen phosphate,['manual_inconsistent'],1,Phenylphosphate,serjeant,,A,26 (assumed), -serjeant3133,O=[As](O)(O)c1ccccc1O,"InChI=1S/C6H7AsO4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4,8H,(H2,9,10,11)",pKa1,4.04,25,C=0.01,E3bg,Approximate,E10,,,"phenylarsonic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3133,O=[As](O)(O)c1ccccc1O,"InChI=1S/C6H7AsO4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4,8H,(H2,9,10,11)",pKa2,7.92,25,C=0.01,E3bg,Approximate,E10,,,"phenylarsonic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3133,O=[As](O)(O)c1ccccc1O,"InChI=1S/C6H7AsO4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4,8H,(H2,9,10,11)",pKa3,13.27,25,C=0.01,O5,Uncertain,E10,,,"phenylarsonic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant3134,O=[As](O)(O)c1ccc(O)cc1,"InChI=1S/C6H7AsO4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4,8H,(H2,9,10,11)",pKa1,3.85,25,C=0.01,E3bg,Approximate,E10,,,"phenylarsonic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3134,O=[As](O)(O)c1ccc(O)cc1,"InChI=1S/C6H7AsO4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4,8H,(H2,9,10,11)",pKa2,8.63,25,C=0.01,E3bg,Approximate,E10,,,"phenylarsonic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3134,O=[As](O)(O)c1ccc(O)cc1,"InChI=1S/C6H7AsO4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4,8H,(H2,9,10,11)",pKa3,10.13,25,C=0.01,O5,Approximate,E10,,,"phenylarsonic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant3135,O=[As](O)(O)c1ccc(O)cc1O,"InChI=1S/C6H7AsO5/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3,8-9H,(H2,10,11,12)",pKa1,4.11,25,C=0.01,E3bg,Approximate,E10,,,"phenylarsonic acid, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3135,O=[As](O)(O)c1ccc(O)cc1O,"InChI=1S/C6H7AsO5/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3,8-9H,(H2,10,11,12)",pKa2,7.98,25,C=0.01,E3bg,Approximate,E10,,,"phenylarsonic acid, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3135,O=[As](O)(O)c1ccc(O)cc1O,"InChI=1S/C6H7AsO5/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3,8-9H,(H2,10,11,12)",pKa3,9.82,25,C=0.01,E3bg,Approximate,E10,,,"phenylarsonic acid, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3136,O=C1CCC(=O)N1CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H7N3O6/c10-5-1-2-6(11)7(5)3-4(8(12)13)9(14)15/h4H,1-3H2",pKa1,2.92,20,,O5,Approximate,T58a,,,"2,5-Pyrrolidinedione, 1-(2,2-dinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3137,N#CCCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H7N5O8/c7-3-1-2-6(10(16)17,11(18)19)4-5(8(12)13)9(14)15/h5H,1-2,4H2",pKa1,0.9,20,"In aq.HClO4, Ho scale",O6,Uncertain,T58a,,,"hexanenitrile, 4,4,6,6-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant3138,O=C(O)CC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O,"InChI=1S/C6H7N3O10/c10-4(11)1-3(5(12)13)2-6(7(14)15,8(16)17)9(18)19/h3H,1-2H2,(H,10,11)(H,12,13)",pKa1,3.03,25,C=0.01,E3bg,Uncertain,F5,,,"butanedioic acid, 2-(2,2,2-trinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3138,O=C(O)CC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O,"InChI=1S/C6H7N3O10/c10-4(11)1-3(5(12)13)2-6(7(14)15,8(16)17)9(18)19/h3H,1-2H2,(H,10,11)(H,12,13)",pKa2,4.42,25,C=0.01,E3bg,Uncertain,F5,,,"butanedioic acid, 2-(2,2,2-trinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3139,CC(=O)OC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O,"InChI=1S/C6H7N3O10/c1-3(10)19-4(5(11)12)2-6(7(13)14,8(15)16)9(17)18/h4H,2H2,1H3,(H,11,12)",pKa1,2.02,25,C=0.01,E3bg,Approximate,F5,,,"butanoic acid, 2-acetoxy-4,4,4-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3140,Nc1ccccc1S,"InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,3,20,,E3bg,Uncertain,D8,,,"benzenethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant3140,Nc1ccccc1S,"InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,6.59,20,,E3bg,Uncertain,D8,,,"benzenethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3140,Nc1ccccc1S,"InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,6.5,25,,E,Uncertain,V13,,,"benzenethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3141,SCc1ccccn1,"InChI=1S/C6H7NS/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2",pKa1,8.82,25,1% ethanol,E3bg,Uncertain,K57,,,"methanethiol, 2-pyridyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant3142,Cc1cc(C(=O)O)nn1C,"InChI=1S/C6H8N2O2/c1-4-3-5(6(9)10)7-8(4)2/h3H,1-2H3,(H,9,10)",pKa1,4.24,,room temp. C=0.01,E3bg,Uncertain,H1,,,"3-Pyrazolecarboxylic acid, 1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3143,Cc1cc(C(=O)O)n(C)n1,"InChI=1S/C6H8N2O2/c1-4-3-5(6(9)10)8(2)7-4/h3H,1-2H3,(H,9,10)",pKa1,3.31,,room temp. C=0.01,E3bg,Uncertain,H1,,,"5-Pyrazolecarboxylic acid, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3144,CCc1c[nH]c(=O)[nH]c1=O,"InChI=1S/C6H8N2O2/c1-2-4-3-7-6(10)8-5(4)9/h3H,2H2,1H3,(H2,7,8,9,10)",pKa1,9.9,20,,O5,Uncertain,S138,,,"pyrimidine-2,4(1H,3H)-dione, 5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3145,CNc1[nH]c(=O)cnc1C(N)=O,"InChI=1S/C6H8N4O2/c1-8-6-4(5(7)12)9-2-3(11)10-6/h2H,1H3,(H2,7,12)(H2,8,10,11)",pKa1,7.48,20,C=0.0025,E3bg,Approximate,B136,,,"2-Pyrazinecarboxamide, 4,5-dihydro-3-methylamino-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3146,CC(=O)N1C(=O)NC(=O)C1C,"InChI=1S/C6H8N2O3/c1-3-5(10)7-6(11)8(3)4(2)9/h3H,1-2H3,(H,7,10,11)",pKa1,7.2,not_stated,I=0.1,O5,Uncertain,S110,,,"imidazolidine-2,4-dione, 1-acetyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3147,O=c1[nH]cc(CCO)c(=O)[nH]1,"InChI=1S/C6H8N2O3/c9-2-1-4-3-7-6(11)8-5(4)10/h3,9H,1-2H2,(H2,7,8,10,11)",pKa1,9.68,,Conditions not stated,O5,Uncertain,F21,,,"pyrimidine-2,4(1H,3H)-dione, 5-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3148,CC(=O)NC1CC(=O)NC1=O,"InChI=1S/C6H8N2O3/c1-3(9)7-4-2-5(10)8-6(4)11/h4H,2H2,1H3,(H,7,9)(H,8,10,11)",pKa1,8.85,,Conditions not stated,E3bg,Uncertain,C62,,,"2,5-Pyrrolidinedione, 3-acetylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3149,CN1C(=N)C(=NO)C(=O)N(C)C1=O,"InChI=1S/C6H8N4O3/c1-9-4(7)3(8-13)5(11)10(2)6(9)12/h7,13H,1-2H3",pKa1,not_stated,,Titration of Na-salt,E3bg,Very uncertain,B176,,,"pyrimidine-2,4(1H,3H)-dione, 5-hydroxyimino-6-imino-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3151a,[Se]1[C@H](CC[C@H]1C(=O)O)C(=O)O,"InChI=1S/C6H8O4Se/c7-5(8)3-1-2-4(11-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+",pKa1,3.24,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S132,,,"2,5-Selenacyclopentanedicarboxylic acid","['OPSIN_name1', 'manual_only_one']",2,"2,5-Tetrahydroselenoledicarboxylic acid",serjeant,,A,, -serjeant3151a,[Se]1[C@H](CC[C@H]1C(=O)O)C(=O)O,"InChI=1S/C6H8O4Se/c7-5(8)3-1-2-4(11-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+",pKa2,4.47,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S132,,,"2,5-Selenacyclopentanedicarboxylic acid","['OPSIN_name1', 'manual_only_one']",2,"2,5-Tetrahydroselenoledicarboxylic acid",serjeant,,A,, -serjeant3152,CC(=O)OC(C(=O)O)C(C)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H8N2O8/c1-3(9)16-4(5(10)11)6(2,7(12)13)8(14)15/h4H,1-2H3,(H,10,11)",pKa1,1.85,25,C=0.01,E3bg,Uncertain,F5,,,"butanoic acid, 2-acetoxy-3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3153,CC(=O)NC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O,"InChI=1S/C6H8N4O9/c1-3(11)7-4(5(12)13)2-6(8(14)15,9(16)17)10(18)19/h4H,2H2,1H3,(H,7,11)(H,12,13)",pKaH1,2.35,25,"C=0.01 -Decomposition reported, see No.2409",E3bg,Very uncertain,F5,,,"butanoic acid, 2-acetylamino-4,4,4-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3153,CC(=O)NC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O,"InChI=1S/C6H8N4O9/c1-3(11)7-4(5(12)13)2-6(8(14)15,9(16)17)10(18)19/h4H,2H2,1H3,(H,7,11)(H,12,13)",pKa1,3.43,25,"C=0.01 -Decomposition reported, see No.2409",E3bg,Very uncertain,F5,,,"butanoic acid, 2-acetylamino-4,4,4-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3154,CN(C)c1cc[nH]c(=O)n1,"InChI=1S/C6H9N3O/c1-9(2)5-3-4-7-6(10)8-5/h3-4H,1-2H3,(H,7,8,10)",pKaH1,4.15,22,,O5,Uncertain,S141,,,"pyrimidin-2(1H)-one, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3154,CN(C)c1cc[nH]c(=O)n1,"InChI=1S/C6H9N3O/c1-9(2)5-3-4-7-6(10)8-5/h3-4H,1-2H3,(H,7,8,10)",pKa1,12.8,22,,O5,Uncertain,S141,,,"pyrimidin-2(1H)-one, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3155,CNc1ccn(C)c(=O)n1,"InChI=1S/C6H9N3O/c1-7-5-3-4-9(2)6(10)8-5/h3-4H,1-2H3,(H,7,8,10)",pKa1,4.4,22,,O5,Uncertain,S141,,,"pyrimidin-2(1H)-one, 1-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3156,CC(C)C(C#N)C(=O)O,"InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)",pKa1,2.014,25,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3156,CC(C)C(C#N)C(=O)O,"InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)",pKa1,2.299,5,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3156,CC(C)C(C#N)C(=O)O,"InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)",pKa1,2.32,10,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3156,CC(C)C(C#N)C(=O)O,"InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)",pKa1,2.343,15,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3156,CC(C)C(C#N)C(=O)O,"InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)",pKa1,2.365,20,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3156,CC(C)C(C#N)C(=O)O,"InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)",pKa1,2.427,30,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3156,CC(C)C(C#N)C(=O)O,"InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)",pKa1,2.452,35,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3156,CC(C)C(C#N)C(=O)O,"InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)",pKa1,2.481,40,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3156,CC(C)C(C#N)C(=O)O,"InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)",pKa1,2.511,45,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3157,CC(C)=CC(=O)C=NO,"InChI=1S/C6H9NO2/c1-5(2)3-6(8)4-7-9/h3-4,9H,1-2H3",pKa1,8.9,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"3-Pentenal oxime, 4-methyl-2-oxo-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKaH2,2,15,"I=0.2(KNO3), mixed constants",E3bg,Approximate,R7,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKaH1,6.371,15,"I=0.2(KNO3), mixed constants",E3bg,Approximate,R7,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKa1,9.67,15,"I=0.2(KNO3), mixed constants",E3bg,Approximate,R7,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKaH2,2.061,40,"I=0.2(KNO3), mixed constants",E3bg,Approximate,R7,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKaH1,5.992,40,"I=0.2(KNO3), mixed constants",E3bg,Approximate,R7,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKa1,9.082,40,"I=0.2(KNO3), mixed constants",E3bg,Approximate,R7,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKaH1,6.05,25,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKa1,9.16,25,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKaH1,5.87,35,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKa1,8.85,35,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKaH1,5.6,45,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKa1,8.6,45,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKa2,14.37,25,"In ao. KOH, H_ scale",O7,Uncertain,Y3,, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,KOH -serjeant3159,NC(Cn1cccn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)",pKa1,2.2,,Conditions not stated,,Uncertain,N33,,,"propanoic acid, 2-amino-3-(1-pyrazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3160,Nc1nc(=O)[nH]cc1CCO,"InChI=1S/C6H9N3O2/c7-5-4(1-2-10)3-8-6(11)9-5/h3,10H,1-2H2,(H3,7,8,9,11)",pKaH1,4.52,,Conditions not stated,O5,Uncertain,F21,,,"pyrimidin-2(1H)-one, 4-amino-5-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3160,Nc1nc(=O)[nH]cc1CCO,"InChI=1S/C6H9N3O2/c7-5-4(1-2-10)3-8-6(11)9-5/h3,10H,1-2H2,(H3,7,8,9,11)",pKa1,13,,Conditions not stated,O5,Uncertain,F21,,,"pyrimidin-2(1H)-one, 4-amino-5-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3162,Cc1cc(NO)nc(=O)n1C,"InChI=1S/C6H9N3O2/c1-4-3-5(8-11)7-6(10)9(4)2/h3,11H,1-2H3,(H,7,8,10)",pKaH1,3.65,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1H)-one, 4-hydroxyamino-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3162,Cc1cc(NO)nc(=O)n1C,"InChI=1S/C6H9N3O2/c1-4-3-5(8-11)7-6(10)9(4)2/h3,11H,1-2H3,(H,7,8,10)",pKa1,10.7,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1H)-one, 4-hydroxyamino-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3163,CC(C)c1n[nH]c(=O)[nH]c1=O,"InChI=1S/C6H9N3O2/c1-3(2)4-5(10)7-6(11)9-8-4/h3H,1-2H3,(H2,7,9,10,11)",pKa1,7.45,not_stated,C=0.005,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3164,CCCc1n[nH]c(=O)[nH]c1=O,"InChI=1S/C6H9N3O2/c1-2-3-4-5(10)7-6(11)9-8-4/h2-3H2,1H3,(H2,7,9,10,11)",pKa1,7.5,not_stated,C=0.005,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-propyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3165,Cn1ccc(NNC(N)=O)nc1=O,"InChI=1S/C6H9N5O2/c1-11-3-2-4(8-6(11)13)9-10-5(7)12/h2-3H,1H3,(H3,7,10,12)(H,8,9,13)",pKa1,3.1,,Conditions not stated,O5,Uncertain,J8,,,"pyrimidin-2(1H)-one, 1-methyl-4-semicarbazido-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3166,CN(C=O)c1c(N)[nH]c(N)nc1=O,"InChI=1S/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13)",pKa1,3.8,,Conditions not stated,E3bg,Uncertain,H3,,,"pyrimidin-4(1H)-one, 2,6-diamino-5-(N-methylformamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3167,CCC1(C)OC(=O)NC1=O,"InChI=1S/C6H9NO3/c1-3-6(2)4(8)7-5(9)10-6/h3H2,1-2H3,(H,7,8,9)",pKa1,6.1,,Conditions not stated,O5,Uncertain,B189,,,"oxazolidine-2,4-dione, 5-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3168,CC1(C(=O)O)CC=CN1O,"InChI=1S/C6H9NO3/c1-6(5(8)9)3-2-4-7(6)10/h2,4,10H,3H2,1H3,(H,8,9)",pKa1,2.95,,Conditions not stated,E3bg,Uncertain,B101,,,"2-Pyrroline-5-carboxylic acid, 1-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3169,ON=C1CCCC(=NO)C1=NO,"InChI=1S/C6H9N3O3/c10-7-4-2-1-3-5(8-11)6(4)9-12/h10-12H,1-3H2",pKa1,8,25,"C=0.01, I=0.1 (KCl)",E3bg,Uncertain,J11,,,"1,2,3-Cyclohexanetrione trioxime",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3170,Cn1c(NO)cc(=O)n(C)c1=O,"InChI=1S/C6H9N3O3/c1-8-4(7-12)3-5(10)9(2)6(8)11/h3,7,12H,1-2H3",pKa1,9.58,20,C=0.001,E3bg,Approximate,P51,,,"pyrimidine-2,6(1H,3H)-dione, 4-hydroxyamino-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3171,CCOC(=O)C(Br)C=O,"InChI=1S/C5H7BrO3/c1-2-9-5(8)4(6)3-7/h3-4H,2H2,1H3",pKa1,8.5,,,KIN,Uncertain,B47,,,Ethyl 2-bromo-3-oxopropanoate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3172,CCOC(=O)/C(=N/O)C(C)=O,"InChI=1S/C6H9NO4/c1-3-11-6(9)5(7-10)4(2)8/h10H,3H2,1-2H3/b7-5+",pKa1,7.2,30,"C=0.01, I=0.1 (KCl), mixed constant",E3bg,Approximate,E18,,,Ethyl 2-hydroxyimino-3-oxobutanoate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3173,CC(=O)OCC(=O)C=NO,"InChI=1S/C5H7NO4/c1-4(7)10-3-5(8)2-6-9/h2,9H,3H2,1H3",pKa1,8.72,25,"C=0.0025-0.005, I=0.1(KNO3) probably a mixed constant",E,,U9,,,3-Hydroxyimino-2-oxopropyl acetate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3174,N#CCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H9N3O4/c7-5-3-1-2-4-6(8(10)11)9(12)13/h6H,1-4H2",pKa1,5,20,,O5,Approximate,T58a,,,"hexanenitrile, 6,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKaH1,0.8,20,"C=0.008, I=0.1(KCl), concentration constants",E3bg,Uncertain,I15,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,AH,, -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,1.71,20,"C=0.008, I=0.1(KCl), concentration constants",E3bg,Uncertain,I15,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,2.47,20,"C=0.008, I=0.1(KCl), concentration constants",E3bg,Approximate,I15,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,20 (assumed), -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa3,9.71,20,"C=0.008, I=0.1(KCl), concentration constants",E3bg,Approximate,I15,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,20 (assumed), -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,1.65,20,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,2.94,20,Molality scale,E1b,Reliable,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa3,10.334,20,Molality scale,E1b,Reliable,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,1.9,20,I=0.1(KNO3),E3bg,Uncertain,A55,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,2.5,20,I=0.1(KNO3),E3bg,Uncertain,A55,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa3,9.73,20,I=0.1(KNO3),E3bg,Approximate,A55,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,20 (assumed), -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,1.7,20,I=1.0 [(CH3)4NCl],E3bh,Uncertain,A55,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,20 (assumed), -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,2.4,20,I=1.0 [(CH3)4NCl],E3bh,Uncertain,A55,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,20 (assumed), -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa3,9.67,20,concentration constants,E3bh,Approximate,A55,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,20 (assumed), -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,2.3,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,3,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa3,10.76,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,1.69,0,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,1.65,10,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,1.66,30,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,1.69,40,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,2.953,0,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,2.948,10,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,2.956,30,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,2.978,40,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa3,10.594,0,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa3,10.454,10,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, -serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa3,10.23,30,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, -serjeant3176,O=C(O)C[N+]([O-])(CC(=O)O)CC(=O)O,"InChI=1S/C6H9NO7/c8-4(9)1-7(14,2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)",pKa2,2.57,25,"I=1.0(KCl), concentration constants",E3bg,Approximate,C19,,,"3-Azapentanedioic acid, 3-oxide, 3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,Nitrilotriacetic acid N-oxide,serjeant,,A,, -serjeant3176,O=C(O)C[N+]([O-])(CC(=O)O)CC(=O)O,"InChI=1S/C6H9NO7/c8-4(9)1-7(14,2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)",pKa3,7.89,25,"I=1.0(KCl), concentration constants",E3bg,Approximate,C19,,,"3-Azapentanedioic acid, 3-oxide, 3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,Nitrilotriacetic acid N-oxide,serjeant,,A,, -serjeant3176,O=C(O)C[N+]([O-])(CC(=O)O)CC(=O)O,"InChI=1S/C6H9NO7/c8-4(9)1-7(14,2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)",pKa1,<2,25,"I=1.0(KCl), concentration constants",E3bg,Approximate,C19,,,"3-Azapentanedioic acid, 3-oxide, 3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,Nitrilotriacetic acid N-oxide,serjeant,,A,25 (assumed), -serjeant3177,NC(=O)CCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H9N5O9/c7-4(12)1-2-6(10(17)18,11(19)20)3-5(8(13)14)9(15)16/h5H,1-3H2,(H2,7,12)",pKa1,1.16,20,,O5,Approximate,T58a,,,"hexanamide, 4,4,6,6-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3178,Cc1n[nH]c(N(C)C)nc1=O,"InChI=1S/C6H10N4O/c1-4-5(11)7-6(9-8-4)10(2)3/h1-3H3,(H,7,9,11)",pKa1,1.6,25,,O5,Uncertain,P70,,,"1,2,4-Triazin-5(2H)-one, 3-dimethylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3179,CC(CC(=O)O)C1(C)N=N1,"InChI=1S/C6H10N2O2/c1-4(3-5(9)10)6(2)7-8-6/h4H,3H2,1-2H3,(H,9,10)",pKa1,4.5,25,,E3bg,Uncertain,C57,,,"butanoic acid, 3-(3-methyl-3H-diazirin-3-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Hexanoic acid, 5,5-(NN')azo",serjeant,,A,, -serjeant3180,ON=C1CCCCC1=NO,"InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2",pKa1,10.6,20,,O5,Uncertain,B18,,,"1,2-Cyclohexanedione dioxime",['manual_inconsistent'],1,Nioxime,serjeant,,A,20-25, -serjeant3180,ON=C1CCCCC1=NO,"InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2",pKa2,12.4,20,,O5,Uncertain,B18,,,"1,2-Cyclohexanedione dioxime",['manual_inconsistent'],1,Nioxime,serjeant,,A,20-25, -serjeant3180,ON=C1CCCCC1=NO,"InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2",pKa1,10.68,25,Concentration constants,E3d,Uncertain,H4,,,"1,2-Cyclohexanedione dioxime",['manual_inconsistent'],1,Nioxime,serjeant,,A,, -serjeant3180,ON=C1CCCCC1=NO,"InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2",pKa2,11.92,25,Concentration constants,E3d,Uncertain,H4,,,"1,2-Cyclohexanedione dioxime",['manual_inconsistent'],1,Nioxime,serjeant,,A,, -serjeant3180,ON=C1CCCCC1=NO,"InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2",pKa1,10.7,,Concentration constants,O,,S15,,,"1,2-Cyclohexanedione dioxime",['manual_inconsistent'],1,Nioxime,serjeant,,A,, -serjeant3180,ON=C1CCCCC1=NO,"InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2",pKa2,12.16,,Concentration constants,O,,S15,,,"1,2-Cyclohexanedione dioxime",['manual_inconsistent'],1,Nioxime,serjeant,,A,, -serjeant3180,ON=C1CCCCC1=NO,"InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2",pKa1,10.1,25,Concentration constants,E3bg,Uncertain,B10,,,"1,2-Cyclohexanedione dioxime",['manual_inconsistent'],1,Nioxime,serjeant,,A,, -serjeant3181,CC1(C)CNC(=O)NC1=O,"InChI=1S/C6H10N2O2/c1-6(2)3-7-5(10)8-4(6)9/h3H2,1-2H3,(H2,7,8,9,10)",pKa1,11.92,,,O,,P83,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3182a,C[C@@H]1C(NC(N[C@@H]1C)=O)=O,"InChI=1S/C6H10N2O2/c1-3-4(2)7-6(10)8-5(3)9/h3-4H,1-2H3,(H2,7,8,9,10)/t3-,4+/m0/s1",pKa1,11.73,,,O,,P83,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3182b,C[C@@H]1C(NC(N[C@H]1C)=O)=O,"InChI=1S/C6H10N2O2/c1-3-4(2)7-6(10)8-5(3)9/h3-4H,1-2H3,(H2,7,8,9,10)/t3-,4-/m0/s1",pKa1,11.67,,,O,,P83,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3183,CC1(C)CC(=O)NC(=O)N1,"InChI=1S/C6H10N2O2/c1-6(2)3-4(9)7-5(10)8-6/h3H2,1-2H3,(H2,7,8,9,10)",pKa1,11.44,,,O,,P83,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-6,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3185,C=CCCSCC(=O)O,"InChI=1S/C6H10O2S/c1-2-3-4-9-5-6(7)8/h2H,1,3-5H2,(H,7,8)",pKa1,3.717,25,"C=0.001, I=0.10(KNO3), concentration constant",E3bg,Approximate,P40,,,"acetic acid, 3-butenylthio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3186,CC(=O)OCC(C=NO)=NO,"InChI=1S/C5H8N2O4/c1-4(8)11-3-5(7-10)2-6-9/h2,9-10H,3H2,1H3",pKa1,9.78,25,C=0.0024-0.005 I=0.1(KNO3) probably mixed constant,E,,U9,,,"2,3-Bis(hydroxyimino)propyl acetate","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3187,O=C(O)CCSCCC(=O)O,"InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,3.84,25,"C=0.005, I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S131,,,4-Thiaheptanedioio acid,"['OPSIN_nickname1', 'pubchem_nickname1']",2,"3,3'-Thiodipropionic-acid",serjeant,,A,, -serjeant3187,O=C(O)CCSCCC(=O)O,"InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,4.66,25,"C=0.005, I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S131,,,4-Thiaheptanedioio acid,"['OPSIN_nickname1', 'pubchem_nickname1']",2,"3,3'-Thiodipropionic-acid",serjeant,,A,, -serjeant3187,O=C(O)CCSCCC(=O)O,"InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,4.09,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,C8,,,4-Thiaheptanedioio acid,"['OPSIN_nickname1', 'pubchem_nickname1']",2,"3,3'-Thiodipropionic-acid",serjeant,,A,, -serjeant3187,O=C(O)CCSCCC(=O)O,"InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,4.91,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,C8,,,4-Thiaheptanedioio acid,"['OPSIN_nickname1', 'pubchem_nickname1']",2,"3,3'-Thiodipropionic-acid",serjeant,,A,, -serjeant3188,CC(C)(SCC(=O)O)C(=O)O,"InChI=1S/C6H10O4S/c1-6(2,5(9)10)11-3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)",pKa1,3.74,25,"C<0.001 -Microscopic constants are calculated from -data on the two corresponding monoesters",E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3188,CC(C)(SCC(=O)O)C(=O)O,"InChI=1S/C6H10O4S/c1-6(2,5(9)10)11-3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)",pKa2,4.3,25,"C<0.001 -Microscopic constants are calculated from -data on the two corresponding monoesters",E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3189,CC(SC(C)C(=O)O)C(=O)O,"InChI=1S/C6H10O4S/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa1,3.4,25,"C<0.001, mixture of stereoisomers",E3bg,Uncertain,S93,,,"3-Thiapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, -serjeant3189,CC(SC(C)C(=O)O)C(=O)O,"InChI=1S/C6H10O4S/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa2,4.84,25,"C<0.001, mixture of stereoisomers",E3bg,Uncertain,S93,,,"3-Thiapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, -serjeant3190,CCOC(=O)CSCC(=O)O,"InChI=1S/C6H10O4S/c1-2-10-6(9)4-11-3-5(7)8/h2-4H2,1H3,(H,7,8)",pKa1,3.66,25,C=0.00075,E3bg,Approximate,S93,,,"3-Thiapentanoic acid, 5-ethoxy-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3191,O=C(O)CSCCSCC(=O)O,"InChI=1S/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,3.16,25,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S133,,,"3,6-Dithiaoctanedioic acid",['manual_inconsistent'],1,Ethylenebis (thioacetic acid),serjeant,,A,, -serjeant3191,O=C(O)CSCCSCC(=O)O,"InChI=1S/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,4.1,25,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S133,,,"3,6-Dithiaoctanedioic acid",['manual_inconsistent'],1,Ethylenebis (thioacetic acid),serjeant,,A,, -serjeant3191,O=C(O)CSCCSCC(=O)O,"InChI=1S/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,3.19,25,I=0.1(K2SO4),E3bg,Approximate,J5,,,"3,6-Dithiaoctanedioic acid",['manual_inconsistent'],1,Ethylenebis (thioacetic acid),serjeant,,A,, -serjeant3191,O=C(O)CSCCSCC(=O)O,"InChI=1S/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,3.81,25,I=0.1(K2SO4),E3bg,Approximate,J5,,,"3,6-Dithiaoctanedioic acid",['manual_inconsistent'],1,Ethylenebis (thioacetic acid),serjeant,,A,, -serjeant3191,O=C(O)CSCCSCC(=O)O,"InChI=1S/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,3.39,20,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,S2,,,"3,6-Dithiaoctanedioic acid",['manual_inconsistent'],1,Ethylenebis (thioacetic acid),serjeant,,A,, -serjeant3191,O=C(O)CSCCSCC(=O)O,"InChI=1S/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,4.21,20,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,S2,,,"3,6-Dithiaoctanedioic acid",['manual_inconsistent'],1,Ethylenebis (thioacetic acid),serjeant,,A,, -serjeant3192,O=C(O)CCSSCCC(=O)O,"InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,3.88,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Uncertain,H23,,,"4,5-Dithiaoctanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3192,O=C(O)CCSSCCC(=O)O,"InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,4.47,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Uncertain,H23,,,"4,5-Dithiaoctanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3192,O=C(O)CCSSCCC(=O)O,"InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,4.02,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"4,5-Dithiaoctanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3192,O=C(O)CCSSCCC(=O)O,"InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,4.77,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"4,5-Dithiaoctanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3193,NC(=O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)",pKaH1,2.3,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S40,,,"3-Azapentanedioic acid, 3-carbamoylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,Iminodiacetic acid N-carbamoylmethyl,serjeant,,AH,, -serjeant3193,NC(=O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)",pKa1,6.6,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-carbamoylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,Iminodiacetic acid N-carbamoylmethyl,serjeant,,A,20 (assumed), -serjeant3193a,O=C(O)CCN(CCC(=O)O)[N+](=O)[O-],"InChI=1S/C6H10N2O6/c9-5(10)1-3-7(8(13)14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)",pKa1,3.78,21,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,"4-Azaheptanedioic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3193a,O=C(O)CCN(CCC(=O)O)[N+](=O)[O-],"InChI=1S/C6H10N2O6/c9-5(10)1-3-7(8(13)14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)",pKa2,5.02,21,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,"4-Azaheptanedioic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3194,CN(C)N=Cc1[nH]nnc1NC(N)=O,"InChI=1S/C6H11N7O/c1-13(2)8-3-4-5(9-6(7)14)11-12-10-4/h3H,1-2H3,(H4,7,9,10,11,12,14)",pKaH1,2.49,20,,O5,Approximate,A35,,,"1,2,3-Triazole-5-carbaldehyde dimethylhydrazone, 4-ureido-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, -serjeant3194,CN(C)N=Cc1[nH]nnc1NC(N)=O,"InChI=1S/C6H11N7O/c1-13(2)8-3-4-5(9-6(7)14)11-12-10-4/h3H,1-2H3,(H4,7,9,10,11,12,14)",pKa1,7.75,20,,O5,Approximate,A35,,,"1,2,3-Triazole-5-carbaldehyde dimethylhydrazone, 4-ureido-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3195,CC(=O)C(=NO)C(C)C,"InChI=1S/C6H11NO2/c1-4(2)6(7-9)5(3)8/h4,9H,1-3H3",pKa1,9.5,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"2-Pentanone, 3-hydroxyimino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3196,O=C(O)[C@@H]1CCCCN1,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1",pKaH1,2.29,20,C=0.004,E3bg,Approximate,C3,,,2-Piperidinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Pipecolic acid,serjeant,,AH,, -serjeant3196,O=C(O)[C@@H]1CCCCN1,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1",pKa1,10.77,20,C=0.004,E3bg,Approximate,C3,,,2-Piperidinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Pipecolic acid,serjeant,,A,, -serjeant3197,CC1(C)CCC(=O)N1O,"InChI=1S/C6H11NO2/c1-6(2)4-3-5(8)7(6)9/h9H,3-4H2,1-2H3",pKa1,8.7,,Conditions not stated,E3bg,Uncertain,B101,,,"2-Pyrrolidinone, 1-hydroxy-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3198,NCCCC1NC(=O)NC1=O,"InChI=1S/C6H11N3O2/c7-3-1-2-4-5(10)9-6(11)8-4/h4H,1-3,7H2,(H2,8,9,10,11)",pKaH1,8.8,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(3-aminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3198,NCCCC1NC(=O)NC1=O,"InChI=1S/C6H11N3O2/c7-3-1-2-4-5(10)9-6(11)8-4/h4H,1-3,7H2,(H2,8,9,10,11)",pKa1,10.5,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(3-aminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3199,CC(Cl)CCCC(=O)O,"InChI=1S/C6H11ClO2/c1-5(7)3-2-4-6(8)9/h5H,2-4H2,1H3,(H,8,9)",pKa1,4.6,25,,E3bg,Uncertain,C57,,,"hexanoic acid, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3200,CCOC(=O)C(N)C(C)=O,"InChI=1S/C6H11NO3/c1-3-10-6(9)5(7)4(2)8/h5H,3,7H2,1-2H3",pKaH1,5.2,22,,E3bg,Uncertain,L7,,,Ethyl 2-amino-3-oxobutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant3200,CCOC(=O)C(N)C(C)=O,"InChI=1S/C6H11NO3/c1-3-10-6(9)5(7)4(2)8/h5H,3,7H2,1-2H3",pKa1,11,22,,E3bg,Uncertain,L7,,,Ethyl 2-amino-3-oxobutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3201,O=C1NC(=O)C(CCCNO)N1,"InChI=1S/C6H11N3O3/c10-5-4(2-1-3-7-12)8-6(11)9-5/h4,7,12H,1-3H2,(H2,8,9,10,11)",pKaH1,5.6,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(3-hydroxyaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3201,O=C1NC(=O)C(CCCNO)N1,"InChI=1S/C6H11N3O3/c10-5-4(2-1-3-7-12)8-6(11)9-5/h4,7,12H,1-3H2,(H2,8,9,10,11)",pKa1,9,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(3-hydroxyaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3202,CCN(CC(=O)O)CC(=O)O,"InChI=1S/C6H11NO4/c1-2-7(3-5(8)9)4-6(10)11/h2-4H2,1H3,(H,8,9)(H,10,11)",pKaH1,2.55,21,"I=0.1, concentration constants",E3bg,Approximate,V10,,,"3-Azapentanedioic acid, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,Iminodiacetic acid N-ethyl,serjeant,,AH,, -serjeant3202,CCN(CC(=O)O)CC(=O)O,"InChI=1S/C6H11NO4/c1-2-7(3-5(8)9)4-6(10)11/h2-4H2,1H3,(H,8,9)(H,10,11)",pKa1,8.56,21,"I=0.1, concentration constants",E3bg,Approximate,V10,,,"3-Azapentanedioic acid, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,Iminodiacetic acid N-ethyl,serjeant,,A,, -serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.27,24.9,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K27,,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,AH,, -serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,7.9,24.9,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K27,,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,A,, -serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.18,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,B148,Thermodynamic quantities are given,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,AH,, -serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,7.87,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,B148,Thermodynamic quantities are given,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,A,, -serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.3,25,"I=0.16 (KCl), mixed constants",E3bg,Approximate,B151,,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,AH,, -serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,7.96,25,"I=0.16 (KCl), mixed constants",E3bg,Approximate,B151,,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,A,, -serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.71,25,"I=3.0(NaClO4), concentration constants",E3bg,Approximate,O26,,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,AH,, -serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.55,25,"I=3.0(NaClO4), concentration constants",E3bg,Approximate,O26,,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,A,, -serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.57,0.35,"I=0.09 (KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,A,, -serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,7.74,30,"I=0.09 (KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,A,, -serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,7.51,48.8,"I=0.09 (KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,A,, -serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKaH1,2.16,25,"C=0.001, I=0.1, mixed constants",E3bg,Approximate,Z5,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,AH,, -serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKa1,8.72,25,"C=0.001, I=0.1, mixed constants",E3bg,Approximate,Z5,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,A,, -serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKa2(OH),13.7,25,"C=0.04, I=0.7",E3bg,Uncertain,Z5,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,A,25 (assumed), -serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKaH1,2.44,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,AH,, -serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKa1,9.92,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,A,, -serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKaH1,2.2,25,I=0.1(KNO3),E3bg,Approximate,R2,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,AH,, -serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKa1,8.72,25,I=0.1(KNO3),E3bg,Approximate,R2,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,A,, -serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKaH1,2.22,25,I=1.0(KNO3),E3bg,Approximate,R2,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,AH,25 (assumed), -serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKa1,8.67,25,I=1.0(KNO3),E3bg,Approximate,R2,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,A,25 (assumed), -serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKaH1,2.2,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S40,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,AH,, -serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKa1,8.73,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S40,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,A,20 (assumed), -serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKaH1,1.91,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T31,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,AH,, -serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKa1,8.72,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T31,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,A,, -serjeant3205,CN(C)C(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H11N3O5/c1-7(2)6(10)4-3-5(8(11)12)9(13)14/h5H,3-4H2,1-2H3",pKa1,4.49,20,,O5,Approximate,T58a,,,"butanamide, NN-dimethyl-4,4-dinitro-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3206,S=C(S)NC1CCCC1,"InChI=1S/C6H11NS2/c8-6(9)7-5-3-1-2-4-5/h5H,1-4H2,(H2,7,8,9)",pKa1,3,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,T66,,,"methanedithioic acid, cyclopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-cyclopentyl",serjeant,,A,, -serjeant3206,S=C(S)NC1CCCC1,"InChI=1S/C6H11NS2/c8-6(9)7-5-3-1-2-4-5/h5H,1-4H2,(H2,7,8,9)",pKa1,2.84,21,(Compound unstable in acid solution),E,Uncertain,T66,,,"methanedithioic acid, cyclopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-cyclopentyl",serjeant,,A,21 (assumed), -serjeant3207,S=C(S)N1CCCCC1,"InChI=1S/C6H11NS2/c8-6(9)7-4-2-1-3-5-7/h1-5H2,(H,8,9)",pKa1,6.32,15,From pH measurements on the Na-salt,,,P86,,,Piperidinecarbodithioic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3207,S=C(S)N1CCCCC1,"InChI=1S/C6H11NS2/c8-6(9)7-4-2-1-3-5-7/h1-5H2,(H,8,9)",pKa1,5.64,25,From pH measurements on the Na-salt,,,P86,,,Piperidinecarbodithioic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3207,S=C(S)N1CCCCC1,"InChI=1S/C6H11NS2/c8-6(9)7-4-2-1-3-5-7/h1-5H2,(H,8,9)",pKa1,7.7,40,From pH measurements on the Na-salt,,,P86,,,Piperidinecarbodithioic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3209,CC(C)(C)COC(=S)S,"InChI=1S/C6H12OS2/c1-6(2,3)4-7-5(8)9/h4H2,1-3H3,(H,8,9)",pKa1,1.62,not_stated,,O5,Uncertain,Z2,,,"methanedithioic acid, neopentyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Xantic acid, neopentyl",serjeant,,A,, -serjeant3210,CCCCCOC(=S)S,"InChI=1S/C6H12OS2/c1-2-3-4-5-7-6(8)9/h2-5H2,1H3,(H,8,9)",pKa1,1.8,not stated,,O5,Uncertain,Z2,,,"methanedithioic acid, pentyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, pentyl",serjeant,,A,, -serjeant3210,CCCCCOC(=S)S,"InChI=1S/C6H12OS2/c1-2-3-4-5-7-6(8)9/h2-5H2,1H3,(H,8,9)",pKa1,2.96,0,Extrapolated to zero time,E3d,,G5,,,"methanedithioic acid, pentyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, pentyl",serjeant,,A,, -serjeant3210,CCCCCOC(=S)S,"InChI=1S/C6H12OS2/c1-2-3-4-5-7-6(8)9/h2-5H2,1H3,(H,8,9)",pKa1,3.44,,Extrapolated to zero time,,,H27,,,"methanedithioic acid, pentyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, pentyl",serjeant,,A,, -serjeant3211,CC(=O)C(CN(C)C)=NO,"InChI=1S/C6H12N2O2/c1-5(9)6(7-10)4-8(2)3/h10H,4H2,1-3H3",pKaH1,7.05,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"2-Butanone, 4-dimethylamino-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3211,CC(=O)C(CN(C)C)=NO,"InChI=1S/C6H12N2O2/c1-5(9)6(7-10)4-8(2)3/h10H,4H2,1-3H3",pKaH1,6.92,25,"C=0.0025-0.005, I=0.1(KNO3) probably mixed constants",E,,U9,,,"2-Butanone, 4-dimethylamino-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3211,CC(=O)C(CN(C)C)=NO,"InChI=1S/C6H12N2O2/c1-5(9)6(7-10)4-8(2)3/h10H,4H2,1-3H3",pKa1,10.35,25,"C=0.0025-0.005, I=0.1(KNO3) probably mixed constants",E,,U9,,,"2-Butanone, 4-dimethylamino-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3212,CCCCSCC(=O)O,"InChI=1S/C6H12O2S/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8)",pKa1,3.739,25,"C=0.001, I=0.10(KNO3), concentration constant",E3bg,Approximate,P40,,,"acetic acid, butylthio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3213,CCC(C)SCC(=O)O,"InChI=1S/C6H12O2S/c1-3-5(2)9-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",pKa1,3.768,25,"C=0.001, I=0.10(KNO3), concentration constant",E3bg,Approximate,P40,,,"acetic acid, sec-butylthio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3215,NCCN(CC(=O)O)CC(=O)O,"InChI=1S/C6H12N2O4/c7-1-2-8(3-5(9)10)4-6(11)12/h1-4,7H2,(H,9,10)(H,11,12)",pKaH1,5.58,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-aminoethyl)",serjeant,,AH,, -serjeant3215,NCCN(CC(=O)O)CC(=O)O,"InChI=1S/C6H12N2O4/c7-1-2-8(3-5(9)10)4-6(11)12/h1-4,7H2,(H,9,10)(H,11,12)",pKa1,11.05,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-aminoethyl)",serjeant,,A,, -serjeant3216,CC(C)(C)CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H12N2O4/c1-6(2,3)4-5(7(9)10)8(11)12/h5H,4H2,1-3H3",pKa1,5.05,20,,O5,Approximate,T58a,,,"butane, 3,3-dimethyl-1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKa1,6.48,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T26,,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,AH,, -serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKa2,9.57,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T26,,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,A,, -serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKa1,6.42,25,I=0.1 (KCl),"E3bg, R3g",Approximate,D67,,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,AH,, -serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKa2,9.46,25,I=0.1 (KCl),"E3bg, R3g",Approximate,D67,,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,A,, -serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKa1,6.55,25,"C=0.005-0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,D27,Thermodynamic quantities are also given,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,AH,, -serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKa2,9.62,25,"C=0.005-0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,D27,Thermodynamic quantities are also given,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,A,, -serjeant3218,CCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H12N2O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3",pKa1,5.6,5,"C=0.005-0.015, mixed constant",O5,Approximate,"N39, N38",Thermodynamic quantities are derived from the results,,"hexane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3218,CCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H12N2O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3",pKa1,5.41,20,"C=0.005-0.015, mixed constant",O5,Approximate,"N39, N38",Thermodynamic quantities are derived from the results,,"hexane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3218,CCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H12N2O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3",pKa1,5.23,40,"C=0.005-0.015, mixed constant",O5,Approximate,"N39, N38",Thermodynamic quantities are derived from the results,,"hexane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3218,CCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H12N2O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3",pKa1,5.07,60,"C=0.005-0.015, mixed constant",O5,Approximate,"N39, N38",Thermodynamic quantities are derived from the results,,"hexane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3219,O=S1(=O)CCCCCS(=O)(=O)C1,"InChI=1S/C6H12O4S2/c7-11(8)4-2-1-3-5-12(9,10)6-11/h1-6H2",pKa1,10.99,25,No details,,Uncertain,C76,,,"1,3-Dithiacyclooctane, 1,1,3,3-tetroxide-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3221,CN1CCN(C(=S)S)CC1,"InChI=1S/C6H12N2S2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)",pKa1,6.03,15,From pH measurements on Na-salt,,Uncertain,P86,,,"1-Piperazinecarbodithioic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3221,CN1CCN(C(=S)S)CC1,"InChI=1S/C6H12N2S2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)",pKa1,6.62,25,From pH measurements on Na-salt,,Uncertain,P86,,,"1-Piperazinecarbodithioic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3221,CN1CCN(C(=S)S)CC1,"InChI=1S/C6H12N2S2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)",pKa1,7.42,40,From pH measurements on Na-salt,,Uncertain,P86,,,"1-Piperazinecarbodithioic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3222,CCCCCC(=O)NO,"InChI=1S/C6H13NO2/c1-2-3-4-5-6(8)7-9/h9H,2-5H2,1H3,(H,7,8)",pKa1,9.75,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,Hexanohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, -serjeant3222,CCCCCC(=O)NO,"InChI=1S/C6H13NO2/c1-2-3-4-5-6(8)7-9/h9H,2-5H2,1H3,(H,7,8)",pKa1,9.48,30.5,"C=0.001, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,Hexanohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, -serjeant3223,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa2,9.92,20,"C=0.001, mixed constant",E3bg,Approximate,P28,,,"hexanoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Norleucine,serjeant,,A,, -serjeant3223,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa2,9.86,,I=0.1,E3bg,Approximate,M102,,,"hexanoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Norleucine,serjeant,,A,, -serjeant3224,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,10.77,25,"I=0.5(KNO3), concentration constant",E3bg,Approximate,T23,,,"hexanoic acid, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3224,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,10.85,25,"I=0.5(NaCl), mixed constant",E3bg,Approximate,S109,,,"hexanoic acid, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3225,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKaH1,2.66,25,"I=0.5 (KCl), mixed constants",E3bg,Approximate,L27,,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isoleucine,serjeant,,AH,, -serjeant3225,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,9.7,25,"I=0.5 (KCl), mixed constants",E3bg,Approximate,L27,,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isoleucine,serjeant,,A,, -serjeant3225,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,9.86,20,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isoleucine,serjeant,,A,, -serjeant3225,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1(DL),9.76,25,I=0.1,E3bg,Approximate,M102,,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isoleucine,serjeant,,A,, -serjeant3225,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1(D[-]),9.73,25,I=0.1,E3bg,Approximate,M102,,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isoleucine,serjeant,,A,25 (assumed), -serjeant3225,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1(L[+]),9.69,25,I=0.1,E3bg,Approximate,M102,,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isoleucine,serjeant,,A,25 (assumed), -serjeant3226,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1(DL),9.71,25,I=0.1,E3bg,Approximate,M102,,,"pentanoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Leucine,serjeant,,A,, -serjeant3226,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1(D[-]),9.69,25,I=0.1,E3bg,Approximate,M102,,,"pentanoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Leucine,serjeant,,A,25 (assumed), -serjeant3226,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1(D[+]),9.76,25,I=0.1,E3bg,Approximate,M102,,,"pentanoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Leucine,serjeant,,A,25 (assumed), -serjeant3226,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,9.54,25,"I=0.16(KNO3), mixed constant",E3bg,Approximate,M72,Thermodynamic quantities are also given,,"pentanoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Leucine,serjeant,,A,, -serjeant3226,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,9.92,20,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"pentanoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Leucine,serjeant,,A,, -serjeant3227,CC(=NO)C(CN(C)C)=NO,"InChI=1S/C6H13N3O2/c1-5(7-10)6(8-11)4-9(2)3/h10-11H,4H2,1-3H3",pKa1,8.4,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)",E,,U9,,,"2,3-Butanedione dioxime, 1-dimethylamino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3227,CC(=NO)C(CN(C)C)=NO,"InChI=1S/C6H13N3O2/c1-5(7-10)6(8-11)4-9(2)3/h10-11H,4H2,1-3H3",pKa2,10.45,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)",E,,U9,,,"2,3-Butanedione dioxime, 1-dimethylamino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3228,CN(C)CC(O)CC(=O)O,"InChI=1S/C6H13NO3/c1-7(2)4-5(8)3-6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)",pKa1,3.81,25,C=0.01,E3bg,Approximate,Y5,,,"butanoic acid, 4-dimethylamino-3-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Norcarnitine,serjeant,,A,, -serjeant3229,NC(=O)NCCC[C@H](N)C(=O)O,"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",pKa2,9.71,25,"I=0.1(KNO3), concentration constant",E3bg,Approximate,C63,,,"pentanoic acid, 2-amino-5-ureido-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Citrulline,serjeant,,A,, -serjeant3230,O=P(O)(O)C1CCCCC1,"InChI=1S/C6H13O3P/c7-10(8,9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,7,8,9)",pKa1,2.2,19,C=0.05,E3bg,Uncertain,L21,,,Cyclohexylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3230,O=P(O)(O)C1CCCCC1,"InChI=1S/C6H13O3P/c7-10(8,9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,7,8,9)",pKa2,8.3,19,C=0.05,E3bg,Uncertain,L21,,,Cyclohexylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3231,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKaH1,1.68,20,I=0.1(NaClO4),O5,Approximate,S102,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,,AH,, -serjeant3231,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.14,20,I=0.1(NaClO4),O5,Approximate,S102,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,,A,, -serjeant3231,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKaH1,2.5,25,"I=0.5, concentration constants",E3bg,Approximate,T52,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,,AH,, -serjeant3231,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.11,25,"I=0.5, concentration constants",E3bg,Approximate,T52,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,,A,, -serjeant3231,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKaH1,1.99,,"I=0.5, concentration constants",,,J15,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,,AH,, -serjeant3231,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.41,,"I=0.5, concentration constants",,,J15,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,,A,, -serjeant3232,CCOP(=O)(CC(=O)O)OCC,"InChI=1S/C6H13O5P/c1-3-10-12(9,11-4-2)5-6(7)8/h3-5H2,1-2H3,(H,7,8)",pKa1,3.3,25,"C=0.01, mixed constant",E3bg,Uncertain,M52,,,"acetic acid, 2-(diethoxyphosphinyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3233,N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1",pKa1,9.24,20,,E,,G15,,,"gluconic acid, 2-amino-2-deoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, -serjeant3235,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1",pKa1,5.84,20,I=0.1 (KCl),E3bg,Approximate,S37,,,Fructose 6-(dihydrogen phosphate),"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, -serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa1,1.49,10.3,C=0.01,E3bg,Uncertain,D26,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, -serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa1,1.5,20,C=0.01,E3bg,Uncertain,D26,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, -serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa1,1.54,30.5,C=0.01,E3bg,Uncertain,D26,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, -serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa1,1.61,40.1,C=0.01,E3bg,Uncertain,D26,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, -serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa1,1.67,50,C=0.01,E3bg,Uncertain,D26,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, -serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa2,6.22,10.3,C=0.01,E3bg,Approximate,D26,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, -serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa2,6.22,20,C=0.01,E3bg,Approximate,D26,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, -serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa2,6.24,30.5,C=0.01,E3bg,Approximate,D26,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, -serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa2,6.28,40.1,C=0.01,E3bg,Approximate,D26,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, -serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa2,6.31,50,C=0.01,E3bg,Approximate,D26,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, -serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa1,1.65,25,C=0.02,E3bg,Uncertain,B171,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, -serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa2,6.11,25,C=0.02,E3bg,Approximate,B171,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, -serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa1,1.6,70,C=0.02,E3bg,Uncertain,B171,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, -serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa2,6.2,70,C=0.02,E3bg,Uncertain,B171,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, -serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa3,11.71,25,C=0.02,CAL,Approximate,I34,Thermodynamic quantities are also given,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, -serjeant3237,CC(C)CCNC(=S)S,"InChI=1S/C6H13NS2/c1-5(2)3-4-7-6(8)9/h5H,3-4H2,1-2H3,(H2,7,8,9)",pKa1,2.91,21,C=0.01-0.00001 concentration constant,O5,Uncertain,T66,,,"methanedithioic acid, isopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-isopentyl",serjeant,,A,, -serjeant3237,CC(C)CCNC(=S)S,"InChI=1S/C6H13NS2/c1-5(2)3-4-7-6(8)9/h5H,3-4H2,1-2H3,(H2,7,8,9)",pKa1,2.73,21,(Compound unstable in acid solution),E,Uncertain,T66,,,"methanedithioic acid, isopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-isopentyl",serjeant,,A,21 (assumed), -serjeant3238,CNC(C)(C)C(C)=NO,"InChI=1S/C6H14N2O/c1-5(8-9)6(2,3)7-4/h7,9H,1-4H3",pKa1,9.24,25,I=0.002,CAL,Uncertain,W8,Thermodynamic quantities are also given,,"2-Butanone oxime, 3-methyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3239,CCN(CC)CC(=O)NO,"InChI=1S/C6H14N2O2/c1-3-8(4-2)5-6(9)7-10/h10H,3-5H2,1-2H3,(H,7,9)",pKa1,7.2,25,"C=0.02, I=0.1 (KCl), mixed constant",E3bg,Uncertain,M66,,,"acetohydroxamic acid, 2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25(?), -serjeant3240,CN(C)CCCC(=O)NO,"InChI=1S/C6H14N2O2/c1-8(2)5-3-4-6(9)7-10/h10H,3-5H2,1-2H3,(H,7,9)",pKa1,8.4,25,"C=0.02, I=0.1, mixed constant",E3bg,Uncertain,M66,,,"butanohydroxamic acid, 4-dimethylamino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25(?), -serjeant3241,NC(N)=NCCCC(N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",pKa2,9.36,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,C63,,,"pentanoic acid, 2-amino-5-guanido-",['manual_inconsistent'],1,Arginine,serjeant,,A,, -serjeant3241,NC(N)=NCCCC(N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",pKa3,11.5,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,C63,,,"pentanoic acid, 2-amino-5-guanido-",['manual_inconsistent'],1,Arginine,serjeant,,A,25 (assumed), -serjeant3242,NC(CCCCNO)C(=O)O,"InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)",pKa2,5.7,25,,E3bg,Uncertain,R40,,,"hexanoic acid, 2-amino-6-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3242,NC(CCCCNO)C(=O)O,"InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)",pKa3,9.5,25,,E3bg,Uncertain,R40,,,"hexanoic acid, 2-amino-6-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3243,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CS,"InChI=1S/C6H14O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1",pKa1,9.5,20,,O5,Approximate,D8,,,"d-Sorbitol, 1-thiol-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3243,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CS,"InChI=1S/C6H14O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1",pKa1,9.35,30,,O5,Approximate,D8,,,"d-Sorbitol, 1-thiol-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3243,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CS,"InChI=1S/C6H14O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1",pKa1,9.2,40,,O5,Approximate,D8,,,"d-Sorbitol, 1-thiol-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3244,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1",pKa3,6.43,25,I=0.096,E3bg,Approximate,M15,,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid",serjeant,,A,, -serjeant3244,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1",pKa4,7.28,25,I=0.096,E3bg,Approximate,M15,,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid",serjeant,,A,, -serjeant3244,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1",pKa3,6.14,25,I=0.05,E3bg,Approximate,M15,,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid",serjeant,,A,, -serjeant3244,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1",pKa4,6.93,25,I=0.05,E3bg,Approximate,M15,,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid",serjeant,,A,, -serjeant3244,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1",pKa3,6.08,30,I=0.05,E3bg,Approximate,M15,,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid",serjeant,,A,, -serjeant3244,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1",pKa4,6.91,30,I=0.05,E3bg,Approximate,M15,,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid",serjeant,,A,, -serjeant3244,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1",pKa3,6.07,35,I=0.05,E3bg,Approximate,M15,,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid",serjeant,,A,, -serjeant3244,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1",pKa4,6.91,35,I=0.05,E3bg,Approximate,M15,,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid",serjeant,,A,, -serjeant3244,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1",pKa3,5.94,40,I=0.096,E3bg,Approximate,M15,,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid",serjeant,,A,, -serjeant3244,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1",pKa4,6.75,40,I=0.096,E3bg,Approximate,M15,,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid",serjeant,,A,, -serjeant3245,NCCCC[C@H](N)C(=O)NO,"InChI=1S/C6H15N3O2/c7-4-2-1-3-5(8)6(10)9-11/h5,11H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,7.93,,"I=0.2(NaCl), mixture of D and L isomers",E3bg,Uncertain,C72,,,"hexanohydroxamic acid, 2,6-diamino-","['OPSIN_name1', 'OPSIN_nickname1']",2,Lysine hydroxamic acid,serjeant,,A,, -serjeant3246,CCCP(=O)(O)CCC,"InChI=1S/C6H15O2P/c1-3-5-9(7,8)6-4-2/h3-6H2,1-2H3,(H,7,8)",pKa1,3.26,20,"C=0.0004-0.05, concentration constant",C2,Approximate,K63,,,Dipropylphosphinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, -serjeant3247,CCCCCCP(=O)(O)O,"InChI=1S/C6H15O3P/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H2,7,8,9)",pKa1,2.4,17,C=0.02,E3bg,Uncertain,L21,,,Hexylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3247,CCCCCCP(=O)(O)O,"InChI=1S/C6H15O3P/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H2,7,8,9)",pKa2,8.2,17,C=0.02,E3bg,Uncertain,L21,,,Hexylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3247,CCCCCCP(=O)(O)O,"InChI=1S/C6H15O3P/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H2,7,8,9)",pKa1,2.6,not_stated,C=0.02,E3bg,Uncertain,C38,,,Hexylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3247,CCCCCCP(=O)(O)O,"InChI=1S/C6H15O3P/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H2,7,8,9)",pKa2,7.9,not_stated,C=0.02,E3bg,Uncertain,C38,,,Hexylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3248,CCCOP(=O)(O)OCCC,"InChI=1S/C6H15O4P/c1-3-5-9-11(7,8)10-6-4-2/h3-6H2,1-2H3,(H,7,8)",pKa1,1.59,25,m=0.04,E3bg,Uncertain,K67,,,Dipropyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3248,CCCOP(=O)(O)OCCC,"InChI=1S/C6H15O4P/c1-3-5-9-11(7,8)10-6-4-2/h3-6H2,1-2H3,(H,7,8)",pKa1,1.52,not_stated,"C=0.005, I<0.025, 7% ethanol",E3bg,Uncertain,M57,,,Dipropyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,7% ethanol -serjeant3248,CCCOP(=O)(O)OCCC,"InChI=1S/C6H15O4P/c1-3-5-9-11(7,8)10-6-4-2/h3-6H2,1-2H3,(H,7,8)",pKa1,1.52,20,7% ethanol,E,,K3,,,Dipropyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,7% ethanol -serjeant3249,CC(C)P(=S)(S)C(C)C,"InChI=1S/C6H15PS2/c1-5(2)7(8,9)6(3)4/h5-6H,1-4H3,(H,8,9)",pKa1,1.64,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,"K5, K6",,,Di-isopropylphosphinodithioic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol -serjeant3250,CCCP(=S)(S)CCC,"InChI=1S/C6H15PS2/c1-3-5-7(8,9)6-4-2/h3-6H2,1-2H3,(H,8,9)",pKa1,1.84,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,"K5, K6",,,Dipropylphosphinodithoic acid,['manual_no_smiles'],1,,serjeant,,A,,7% ethanol -serjeant3251,O=P(O)(O)CCCCCCP(=O)(O)O,"InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)",pKa1,1.8,25,I=0.1 (KCl),"E3bg, R3f",Uncertain,K4,,,"1,6-Hexanediyldiphosphonic acid",['manual_inconsistent'],1,HEDPA; Hexamethylene diphosphonic acid,serjeant,,A,, -serjeant3251,O=P(O)(O)CCCCCCP(=O)(O)O,"InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)",pKa2,3.07,25,I=0.1 (KCl),"E3bg, R3f",Approximate,K4,,,"1,6-Hexanediyldiphosphonic acid",['manual_inconsistent'],1,HEDPA; Hexamethylene diphosphonic acid,serjeant,,A,25 (assumed), -serjeant3251,O=P(O)(O)CCCCCCP(=O)(O)O,"InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)",pKa3,7.65,25,I=0.1 (KCl),"E3bg, R3f",Approximate,K4,,,"1,6-Hexanediyldiphosphonic acid",['manual_inconsistent'],1,HEDPA; Hexamethylene diphosphonic acid,serjeant,,A,25 (assumed), -serjeant3251,O=P(O)(O)CCCCCCP(=O)(O)O,"InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)",pKa4,8.37,25,I=0.1 (KCl),"E3bg, R3f",Approximate,K4,,,"1,6-Hexanediyldiphosphonic acid",['manual_inconsistent'],1,HEDPA; Hexamethylene diphosphonic acid,serjeant,,A,25 (assumed), -serjeant3251,O=P(O)(O)CCCCCCP(=O)(O)O,"InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)",pKa1,1.8,,"Average of values at 25C, 37C, and 50C. Extrapolated from values at I=0.1-1.0[(CH3)4NBr]",E3bg,Uncertain,I6,,,"1,6-Hexanediyldiphosphonic acid",['manual_inconsistent'],1,HEDPA; Hexamethylene diphosphonic acid,serjeant,,A,, -serjeant3251,O=P(O)(O)CCCCCCP(=O)(O)O,"InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)",pKa2,3.12,,"Average of values at 25C, 37C, and 50C. Extrapolated from values at I=0.1-1.0[(CH3)4NBr]",E3bg,Uncertain,I6,,,"1,6-Hexanediyldiphosphonic acid",['manual_inconsistent'],1,HEDPA; Hexamethylene diphosphonic acid,serjeant,,A,, -serjeant3251,O=P(O)(O)CCCCCCP(=O)(O)O,"InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)",pKa3,7.73,,"Average of values at 25C, 37C, and 50C. Extrapolated from values at I=0.1-1.0[(CH3)4NBr]",E3bg,Uncertain,I6,,,"1,6-Hexanediyldiphosphonic acid",['manual_inconsistent'],1,HEDPA; Hexamethylene diphosphonic acid,serjeant,,A,, -serjeant3251,O=P(O)(O)CCCCCCP(=O)(O)O,"InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)",pKa4,8.56,,"Average of values at 25C, 37C, and 50C. Extrapolated from values at I=0.1-1.0[(CH3)4NBr]",E3bg,Uncertain,I6,,,"1,6-Hexanediyldiphosphonic acid",['manual_inconsistent'],1,HEDPA; Hexamethylene diphosphonic acid,serjeant,,A,, -serjeant3252,Nc1ncc(Sc2ccccc2N)c(O)n1,"InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)",pKa1,2.56,25,Mixed constant,E3bg,Uncertain,Z3,,,"1,2-Dicarbadodecaborane(12)-1-carboxylic acid, 2-isopropyl-",['manual_no_smiles'],1,"Barenecarboxylic acid, isopropyl",serjeant,,A,, -serjeant3253,O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl,InChI=1S/C6HCl2N3O7/c7-1-3(9(13)14)2(8)5(11(17)18)6(12)4(1)10(15)16/h12H,pKa1,-0.7,not_stated,"In aq.HClO4 solutions, Ho scale",O6,Uncertain,P16,,,"phenol, 3,5-dichloro-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,aq.HClO4 -serjeant3254,O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O,"InChI=1S/C6H2ClN3O7/c7-4-2(8(12)13)1-3(9(14)15)6(11)5(4)10(16)17/h1,11H",pKa1,-0.2,not_stated,"In aq.HClO4 solutions, Ho scale",O6,Uncertain,P16,,,"phenol, 3-chloro-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,aq.HClO4 -serjeant3255,O=[N+]([O-])c1cc([N+](=O)[O-])c(Br)c([N+](=O)[O-])c1O,"InChI=1S/C6H2BrN3O7/c7-4-2(8(12)13)1-3(9(14)15)6(11)5(4)10(16)17/h1,11H",pKa1,-0.05,not_stated,"In aq.HClO4 solutions, Ho scale",O6,Uncertain,P16,,,"phenol, 3-bromo-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,aq.HClO4 -serjeant3256,O=[N+]([O-])c1cc([N+](=O)[O-])c(I)c([N+](=O)[O-])c1O,"InChI=1S/C6H2IN3O7/c7-4-2(8(12)13)1-3(9(14)15)6(11)5(4)10(16)17/h1,11H",pKa1,0.15,not_stated,"I=0.5(NaClO4), C=0.003",O6,Uncertain,P16,,,"phenol, 3-iodo-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3257,O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O,InChI=1S/C6H2ClN3O8/c7-1-2(8(13)14)5(11)4(10(17)18)6(12)3(1)9(15)16/h11-12H,pKa1,1.13,not stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3-Benzenediol, 5-chloro-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3258,O=c1nc2nc(C(F)(F)F)[nH]c2c[nH]1,"InChI=1S/C6H3F3N4O/c7-6(8,9)4-11-2-1-10-5(14)13-3(2)12-4/h1H,(H2,10,11,12,13,14)",pKa1,5.35,20,"C=0.0001, I=0.01",O5,Approximate,A19,,,"purin-2(1H)-one, 8-trifluoromethyl-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3258,O=c1nc2nc(C(F)(F)F)[nH]c2c[nH]1,"InChI=1S/C6H3F3N4O/c7-6(8,9)4-11-2-1-10-5(14)13-3(2)12-4/h1H,(H2,10,11,12,13,14)",pKa2,10.92,20,"C=0.0001, I=0.01",O5,Approximate,A19,,,"purin-2(1H)-one, 8-trifluoromethyl-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3259,O=c1[nH]cnc2nc(C(F)(F)F)[nH]c12,"InChI=1S/C6H3F3N4O/c7-6(8,9)5-12-2-3(13-5)10-1-11-4(2)14/h1H,(H2,10,11,12,13,14)",pKa1,~5,,,O5,Uncertain,G20,,,"purin-6(1H)-one, 8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3259,O=c1[nH]cnc2nc(C(F)(F)F)[nH]c12,"InChI=1S/C6H3F3N4O/c7-6(8,9)5-12-2-3(13-5)10-1-11-4(2)14/h1H,(H2,10,11,12,13,14)",pKa2,10.9,,,O5,Uncertain,G20,,,"purin-6(1H)-one, 8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3260,Oc1c(Cl)cc(Br)cc1Cl,"InChI=1S/C6H3BrCl2O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H",pKa1,6.21,25,C=0.001,E3bg,Approximate,F17,,,"phenol, 4-bromo-2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3261,O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C6H3Cl2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H",pKa1,3.549,25,C=0.00002,O5a,Approximate,R31,,,"phenol, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3261,O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C6H3Cl2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H",pKa1,3.56,25,C=0.0032,E3bg,Approximate,F17,,,"phenol, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3262,O=[N+]([O-])c1cc(Br)cc(Br)c1O,"InChI=1S/C6H3Br2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H",pKa1,4.708,25,C=0.00005,O5a,Reliable,R30,,,"phenol, 2,4-dibromo-6-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3263,O=[N+]([O-])c1cc(Br)c(O)c(Br)c1,"InChI=1S/C6H3Br2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H",pKa1,3.392,25,C=0.00002,O5a,Approximate,R30,,,"phenol, 2,6-dibromo-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3264,O=[N+]([O-])c1cc(I)c(O)c(I)c1,"InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H",pKa1,3.324,25,C=0.000025,O5a,Approximate,R30,,,"phenol, 2,6-diiodo-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3265,O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1,"InChI=1S/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H",pKa1,2.1,25,C=0.00001,O5a,Approximate,R30,,,"phenol, 2-chloro-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3265,O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1,"InChI=1S/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H",pKa1,2.01,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"phenol, 2-chloro-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3266,O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O,"InChI=1S/C6H3ClN2O5/c7-3-1-4(8(11)12)6(10)5(2-3)9(13)14/h1-2,10H",pKa1,2.96,25,I<0.07,O3,Approximate,B51,,,"phenol, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3266,O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O,"InChI=1S/C6H3ClN2O5/c7-3-1-4(8(11)12)6(10)5(2-3)9(13)14/h1-2,10H",pKa1,3.45,25,I<0.07,O3,Approximate,B51,,,"phenol, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant3266,O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O,"InChI=1S/C6H3ClN2O5/c7-3-1-4(8(11)12)6(10)5(2-3)9(13)14/h1-2,10H",pKa1,3.482,25,C=0.00008 in D2O,O5,Approximate,R36,,,"phenol, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O -serjeant3267,O=[N+]([O-])c1cc(Br)c(O)c([N+](=O)[O-])c1,"InChI=1S/C6H3BrN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H",pKa1,2.11,25,"C=0.00005, I=0.1",O5,Approximate,D50,,,"phenol, 2-bromo-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3267,O=[N+]([O-])c1cc(Br)c(O)c([N+](=O)[O-])c1,"InChI=1S/C6H3BrN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H",pKa1,2.35,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"phenol, 2-bromo-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3268,O=c1cccc2[nH]snc1-2,"InChI=1S/C6H4N2OS/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3,7H",pKa1,7.86,25,"C=0.0001, mixed constant",O5,Approximate,D5,,,"2,1,3-Benzothiadiazol-4(1H)-one",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3269,O=c1ccc2ns[nH]c-2c1,"InChI=1S/C6H4N2OS/c9-4-1-2-5-6(3-4)8-10-7-5/h1-3,8H",pKa1,8.16,25,"C=0.0001, mixed constant",O5,Approximate,D5,,,"2,1,3-Benzothiadiazol-5(3H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3270,O=c1cccc2[nH][se]nc1-2,"InChI=1S/C6H4N2OSe/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3,7H",pKa1,8.16,25,"C=0.0001, mixed constant",O5,Approximate,D5,,,"2,1,3-Benzoselenadiazol-4(1H)-one",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3271,O=c1ccc2n[se][nH]c-2c1,"InChI=1S/C6H4N2OSe/c9-4-1-2-5-6(3-4)8-10-7-5/h1-3,8H",pKa1,8.06,25,"C=0.0001, mixed constant",O5,Approximate,D5,,,"2,1,3-Benzoselenadiazol-5(3H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3272,Oc1ccc(Br)cc1Cl,"InChI=1S/C6H4BrClO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H",pKa1,7.64,25,"C=0.0001-0.0002, I=0.1, mixed constant",O5,Approximate,S76,,,"phenol, 4-bromo-2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3273,O=C1C=CC(=NO)C(Cl)=C1,"InChI=1S/C6H4ClNO2/c7-5-3-4(9)1-2-6(5)8-10/h1-3,10H",pKa1,5.7,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone, 1-oxime, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3274,O=C1C=CC(=NO)C=C1Cl,"InChI=1S/C6H4ClNO2/c7-5-3-4(8-10)1-2-6(5)9/h1-3,10H",pKa1,5.6,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone, 1-oxime, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3275,O=C(O)c1cc(Cl)ccn1,"InChI=1S/C6H4ClNO2/c7-4-1-2-8-5(3-4)6(9)10/h1-3H,(H,9,10)",pKa1,4.09,,C=0.04 or 0.001(?),E,,K51,,,"2-Pyridinecarboxylic acid, 4-chloro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3276,O=C(O)c1cccnc1Cl,"InChI=1S/C6H4ClNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)",pKa1,2.54,,C=0.04 or 0.001(?),E,,K51,,,"3-Pyridinecarboxylic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3277,O=C(O)c1cnccc1Cl,"InChI=1S/C6H4ClNO2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H,9,10)",pKa1,4.4,,C=0.04 or 0.001(?),E,,K51,,,"3-Pyridinecarboxylic acid, 4-chloro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3278,O=C(O)c1ccnc(Cl)c1,"InChI=1S/C6H4ClNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)",pKa1,2.7,,C=0.04 or 0.001(?),E,,K51,,,"4-Pyridinecarboxylic acid, 2-chloro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3279,O=C1C=CC(=NO)C(Br)=C1,"InChI=1S/C6H4BrNO2/c7-5-3-4(9)1-2-6(5)8-10/h1-3,10H",pKa1,5.7,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone, 1-oxime, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3280,O=C1C=CC(=NO)C=C1Br,"InChI=1S/C6H4BrNO2/c7-5-3-4(8-10)1-2-6(5)9/h1-3,10H",pKa1,5.55,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone, 1-oxime, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3281,O=[N+]([O-])c1ccc(O)c(Cl)c1,"InChI=1S/C6H4ClNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H",pKa1,5.45,25,"C=0.000058, I=0.04-0.2",O5a,Approximate,B115,,,"phenol, 2-chloro-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3281,O=[N+]([O-])c1ccc(O)c(Cl)c1,"InChI=1S/C6H4ClNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H",pKa1,5.31,25,"C=0.0001-0.0002, I=0.1, mixed constant",O5,Approximate,S76,,,"phenol, 2-chloro-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3282,O=[N+]([O-])c1cccc(Cl)c1O,"InChI=1S/C6H4ClNO3/c7-4-2-1-3-5(6(4)9)8(10)11/h1-3,9H",pKa1,5.483,25,C=0.00004,O5a,Approximate,R30,,,"phenol, 2-chloro-6-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3283,O=[N+]([O-])c1ccc(Cl)cc1O,"InChI=1S/C6H4ClNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H",pKa1,6.05,25,"C=0.0001, I=0.1, mixed constant",O5,Approximate,H11,,,"phenol, 3-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3284,O=[N+]([O-])c1cc(Cl)ccc1O,"InChI=1S/C6H4ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H",pKa1,6.458,25,C=0.00005,O5a,Approximate,P1,,,"phenol, 4-chloro-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3284,O=[N+]([O-])c1cc(Cl)ccc1O,"InChI=1S/C6H4ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H",pKa1,6.46,25,"C=0.000233, I=0.002-0.2",O5a,Approximate,B115,,,"phenol, 4-chloro-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3284,O=[N+]([O-])c1cc(Cl)ccc1O,"InChI=1S/C6H4ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H",pKa1,6.36,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"phenol, 4-chloro-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3285,O=C(O)c1c[n+]([O-])ccc1Cl,"InChI=1S/C6H4ClNO3/c7-5-1-2-8(11)3-4(5)6(9)10/h1-3H,(H,9,10)",pK(N+-OH),1.8,,Conditions not stated,E,Uncertain,D52,,,"3-Pyridinecarboxylic acid, N-oxide, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant3286,O=[N+]([O-])c1ccc(F)cc1O,"InChI=1S/C6H4FNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H",pKa1,6.07,25,"C=0.0001, I=0.1, mixed constant",O5,Approximate,H11,,,"phenol, 5-fluoro-2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3287,O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C6H4Cl3O4P/c7-3-1-5(9)6(2-4(3)8)13-14(10,11)12/h1-2H,(H2,10,11,12)",pKa1,0.53,20,I=0.1-0.2,O5,Approximate,P60,,,"phenyl dihydrogen phosphate, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3287,O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C6H4Cl3O4P/c7-3-1-5(9)6(2-4(3)8)13-14(10,11)12/h1-2H,(H2,10,11,12)",pKa2,5.47,20,I=0.02,E3bg,Approximate,P60,,,"phenyl dihydrogen phosphate, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3287,O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C6H4Cl3O4P/c7-3-1-5(9)6(2-4(3)8)13-14(10,11)12/h1-2H,(H2,10,11,12)",pKa2,5.48,20,I=0.1-0.2,O5,Approximate,P60,,,"phenyl dihydrogen phosphate, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3288,O=S(=O)(O)c1c(O)c(O)c(S(=O)(=O)O)c(Br)c1Br,"InChI=1S/C6H4Br2O8S2/c7-1-2(8)6(18(14,15)16)4(10)3(9)5(1)17(11,12)13/h9-10H,(H,11,12,13)(H,14,15,16)",pKa3,9.15,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"1,4-Benzenedisulfonic acid, 2,3-dibromo-5,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3288,O=S(=O)(O)c1c(O)c(O)c(S(=O)(=O)O)c(Br)c1Br,"InChI=1S/C6H4Br2O8S2/c7-1-2(8)6(18(14,15)16)4(10)3(9)5(1)17(11,12)13/h9-10H,(H,11,12,13)(H,14,15,16)",pKa4,12.6,25,"I=0.1(KCl), concentration constants",O5,Uncertain,A1,,,"1,4-Benzenedisulfonic acid, 2,3-dibromo-5,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant3289,O=[N+]([O-])c1cccc(S)c1,"InChI=1S/C6H5NO2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H",pKa1,5.241,25,"m=0.0001, I<0.15",O5a,Reliable,D28,,,"benzenethiol, 3-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3290,O=[N+]([O-])c1ccc(S)cc1,"InChI=1S/C6H5NO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H",pKa1,4.715,25,"m=0.0001, I<0.15",O5a,Reliable,D28,,,"benzenethiol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3290,O=[N+]([O-])c1ccc(S)cc1,"InChI=1S/C6H5NO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H",pKa1,4.42,35,I=1.0,O5,Approximate,M81,,,"benzenethiol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3291,Cn1c(Br)nc2c(=O)[nH]c(=O)[nH]c21,"InChI=1S/C6H5BrN4O2/c1-11-3-2(8-5(11)7)4(12)10-6(13)9-3/h1H3,(H2,9,10,12,13)",pKa1,5.45,20,C=0.001,E3bg,Approximate,P49,,,"purine-2,6(1H,3H)-dione, 8-bromo-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3292,O=C(O)Cc1ccc(Cl)s1,"InChI=1S/C6H5ClO2S/c7-5-2-1-4(10-5)3-6(8)9/h1-2H,3H2,(H,8,9)",pKa1,3.89,25,,,Uncertain,I3,,,"acetic acid, 2-(5-chloro-2-thienyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3293,O=S(O)c1cccc(Cl)c1,"InChI=1S/C6H5ClO2S/c7-5-2-1-3-6(4-5)10(8)9/h1-4H,(H,8,9)",pKa1,2.68,25,I=0.005,E3bg,Uncertain,D23,,,"benzenesulfinic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3294,O=S(O)c1ccc(Cl)cc1,"InChI=1S/C6H5ClO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)",pKa1,2.76,25,I=0.005,E3bg,Uncertain,D23,,,"benzenesulfinic acid, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3294,O=S(O)c1ccc(Cl)cc1,"InChI=1S/C6H5ClO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)",pKa1,1.81,25,I=0.005,E3bg,Uncertain,B180,,,"benzenesulfinic acid, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3295,O=[Se](O)c1ccc(Cl)cc1,"InChI=1S/C6H5ClO2Se/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)",pKa1,4.3,25,"I=0.005, in 4% methanolic solution",E3bg,Approximate,D23,,,"benzeneseleninic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,methanolic -serjeant3296,O=S(O)c1ccc(Br)cc1,"InChI=1S/C6H5BrO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)",pKa1,3.08,25,I=0.005,E3bg,Uncertain,D23,,,"benzenesulfinic acid, 4-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3296,O=S(O)c1ccc(Br)cc1,"InChI=1S/C6H5BrO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)",pKa1,1.89,25,I=0.005,E3bg,Uncertain,B180,,,"benzenesulfinic acid, 4-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3297,O=[Se](O)c1ccc(Br)cc1,"InChI=1S/C6H5BrO2Se/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)",pKa1,4.28,25,"I=0.005, in 4% methanolic solution",E3bg,Approximate,D23,,,"benzeneseleninic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,methanolic -serjeant3298,O=[N+]([O-])c1cccc(S(=O)O)c1,"InChI=1S/C6H5NO4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,10,11)",pKa1,2.81,25,I=0.005,E3bg,Uncertain,D23,,,"benzenesulfinic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3298,O=[N+]([O-])c1cccc(S(=O)O)c1,"InChI=1S/C6H5NO4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,10,11)",pKa1,1.88,25,I=0.005,E3bg,Uncertain,B180,,,"benzenesulfinic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3299,O=[N+]([O-])c1ccc(S(=O)O)cc1,"InChI=1S/C6H5NO4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,10,11)",pKa1,1.86,25,I=0.005,E3bg,Uncertain,B180,,,"benzenesulfinic acid, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3299,O=[N+]([O-])c1ccc(S(=O)O)cc1,"InChI=1S/C6H5NO4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,10,11)",pKa1,2.77,25,I=0.005,E3bg,Uncertain,D23,,,"benzenesulfinic acid, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3300,O=P(O)(O)Oc1ccc(Cl)cc1Cl,"InChI=1S/C6H5Cl2O4P/c7-4-1-2-6(5(8)3-4)12-13(9,10)11/h1-3H,(H2,9,10,11)",pKa1,0.65,20,I=0.1-0.2,O5,Approximate,P60,,,"phenyl dihydrogen phosphate, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3300,O=P(O)(O)Oc1ccc(Cl)cc1Cl,"InChI=1S/C6H5Cl2O4P/c7-4-1-2-6(5(8)3-4)12-13(9,10)11/h1-3H,(H2,9,10,11)",pKa2,5.76,20,I=0.02,E3bg,Approximate,P60,,,"phenyl dihydrogen phosphate, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3300,O=P(O)(O)Oc1ccc(Cl)cc1Cl,"InChI=1S/C6H5Cl2O4P/c7-4-1-2-6(5(8)3-4)12-13(9,10)11/h1-3H,(H2,9,10,11)",pKa2,5.68,20,I=0.1-0.2,O5,Approximate,P60,,,"phenyl dihydrogen phosphate, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3301,O=[N+]([O-])c1ccc(OP(=O)(O)O)c([N+](=O)[O-])c1,"InChI=1S/C6H5N2O8P/c9-7(10)4-1-2-6(16-17(13,14)15)5(3-4)8(11)12/h1-3H,(H2,13,14,15)",pKa2,4.5,1,Very unstable,E3bg,Uncertain,B172,,,"phenyl dihydrogen phosphate, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3302,O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(O)c1O,"InChI=1S/C6H5NO9S2/c8-5-3(18(14,15)16)1-2(17(11,12)13)4(7-10)6(5)9/h1,8-9H,(H,11,12,13)(H,14,15,16)",pKa3,4.45,not stated,"C=0.0001, I=0.1(NaCl)",O5,Uncertain,B63,,,"1,3-Benzenedisulfonic acid, 4,5-dihydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3302,O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(O)c1O,"InChI=1S/C6H5NO9S2/c8-5-3(18(14,15)16)1-2(17(11,12)13)4(7-10)6(5)9/h1,8-9H,(H,11,12,13)(H,14,15,16)",pKa3,4.41,not,"C=0.001, I=0.1(NaCl)",E3bg,Approximate,B63,,,"1,3-Benzenedisulfonic acid, 4,5-dihydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3302,O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(O)c1O,"InChI=1S/C6H5NO9S2/c8-5-3(18(14,15)16)1-2(17(11,12)13)4(7-10)6(5)9/h1,8-9H,(H,11,12,13)(H,14,15,16)",pKa4,10.6,not,"C=0.0001, I=0.1(NaCl) Concentration constants",O5,Very uncertain,B63,,,"1,3-Benzenedisulfonic acid, 4,5-dihydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3303,Nc1ccc(O)c(Cl)c1,"InChI=1S/C6H6ClNO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2",pKa2,9.16,25,"C=0.0001-0.0002, I, 0.1, mixed constant",O5,Approximate,S76,,,"phenol, 4-amino-2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3304,Cc1cc(Cl)[nH]c(=O)c1,"InChI=1S/C6H6ClNO/c1-4-2-5(7)8-6(9)3-4/h2-3H,1H3,(H,8,9)",pKaH1,0.2,20,C=0.00005,O5,Approximate,S74,,,"pyridin-2(1H)-one, 6-chloro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3304,Cc1cc(Cl)[nH]c(=O)c1,"InChI=1S/C6H6ClNO/c1-4-2-5(7)8-6(9)3-4/h2-3H,1H3,(H,8,9)",pKa1,8.06,20,C=0.00005,O5,Approximate,S74,,,"pyridin-2(1H)-one, 6-chloro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3305,OC1NC(=S)Nc2nccnc21,"InChI=1S/C6H6N4OS/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2,5,11H,(H2,8,9,10,12)",pKa1,9.72,20,C=0.0001,O5,Approximate,A30,,,"pteridine-2(1H)-thione, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3306,Cn1c(=O)[nH]c2nc[nH]c2c1=S,"InChI=1S/C6H6N4OS/c1-10-5(12)3-4(8-2-7-3)9-6(10)11/h2H,1H3,(H,7,8)(H,9,11)",pKa1,6.7,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-1-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3306,Cn1c(=O)[nH]c2nc[nH]c2c1=S,"InChI=1S/C6H6N4OS/c1-10-5(12)3-4(8-2-7-3)9-6(10)11/h2H,1H3,(H,7,8)(H,9,11)",pKa2,11,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-1-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3307,Cn1c(=O)[nH]c(=S)c2[nH]cnc21,"InChI=1S/C6H6N4OS/c1-10-4-3(7-2-8-4)5(12)9-6(10)11/h2H,1H3,(H,7,8)(H,9,11,12)",pKa1,7.9,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-3-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3307,Cn1c(=O)[nH]c(=S)c2[nH]cnc21,"InChI=1S/C6H6N4OS/c1-10-4-3(7-2-8-4)5(12)9-6(10)11/h2H,1H3,(H,7,8)(H,9,11,12)",pKa2,11.2,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-3-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3308,Cn1cnc2[nH]c(=O)[nH]c(=S)c21,"InChI=1S/C6H6N4OS/c1-10-2-7-4-3(10)5(12)9-6(11)8-4/h2H,1H3,(H2,8,9,11,12)",pKa1,6.8,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-7-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3308,Cn1cnc2[nH]c(=O)[nH]c(=S)c21,"InChI=1S/C6H6N4OS/c1-10-2-7-4-3(10)5(12)9-6(11)8-4/h2H,1H3,(H2,8,9,11,12)",pKa2,12.1,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-7-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3309,Cn1cnc2c(=S)[nH]c(=O)[nH]c21,"InChI=1S/C6H6N4OS/c1-10-2-7-3-4(10)8-6(11)9-5(3)12/h2H,1H3,(H2,8,9,11,12)",pKa1,4.9,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-9-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3309,Cn1cnc2c(=S)[nH]c(=O)[nH]c21,"InChI=1S/C6H6N4OS/c1-10-2-7-3-4(10)8-6(11)9-5(3)12/h2H,1H3,(H2,8,9,11,12)",pKa2,12.6,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-9-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3310,Cn1cc2[nH]c(S)nc2nc1=O,"InChI=1S/C6H6N4OS/c1-10-2-3-4(9-6(10)11)8-5(12)7-3/h2H,1H3,(H2,7,8,9,11,12)",pKa1,6.61,20,C=0.001,E3bg,Approximate,B128,,,"purin-2(1H)-one, 8-mercapto-1-methyl-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3311,Cn1c(S)nc2c[nH]c(=O)nc21,"InChI=1S/C6H6N4OS/c1-10-4-3(8-6(10)12)2-7-5(11)9-4/h2H,1H3,(H,8,12)(H,7,9,11)",pKa1,7,20,C=0.000025,O5,Uncertain,B128,,,"purin-2(1H)-one, 8-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3311,Cn1c(S)nc2c[nH]c(=O)nc21,"InChI=1S/C6H6N4OS/c1-10-4-3(8-6(10)12)2-7-5(11)9-4/h2H,1H3,(H,8,12)(H,7,9,11)",pKa2,11.21,20,C=0.000025,O5,Uncertain,B128,,,"purin-2(1H)-one, 8-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3312,CSc1[nH]c(=O)nc2nc[nH]c12,"InChI=1S/C6H6N4OS/c1-12-5-3-4(8-2-7-3)9-6(11)10-5/h2H,1H3,(H2,7,8,9,10,11)",pKaH1,1.4,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 6-methylthio-",['manual_inconsistent'],1,,serjeant,,AH,, -serjeant3312,CSc1[nH]c(=O)nc2nc[nH]c12,"InChI=1S/C6H6N4OS/c1-12-5-3-4(8-2-7-3)9-6(11)10-5/h2H,1H3,(H2,7,8,9,10,11)",pKa1,7.7,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 6-methylthio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3312,CSc1[nH]c(=O)nc2nc[nH]c12,"InChI=1S/C6H6N4OS/c1-12-5-3-4(8-2-7-3)9-6(11)10-5/h2H,1H3,(H2,7,8,9,10,11)",pKa2,11.7,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 6-methylthio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3314,OP(O)c1cccc(Cl)c1,"InChI=1S/C6H6ClO2P/c7-5-2-1-3-6(4-5)10(8)9/h1-4,8-9H",pKa1,1.35,25,"C=0.05, mixed constant",E3bg,Uncertain,Q1,,,"phenylphosphonous acid, 3-chloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3315,OP(O)c1ccc(Cl)cc1,"InChI=1S/C6H6ClO2P/c7-5-1-3-6(4-2-5)10(8)9/h1-4,8-9H",pKa1,1.57,25,"C=0.05, mixed constant",E3bg,Uncertain,Q1,,,"phenylphosphonous acid, 4-chloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3316,OP(O)c1cccc(Br)c1,"InChI=1S/C6H6BrO2P/c7-5-2-1-3-6(4-5)10(8)9/h1-4,8-9H",pKa1,1.39,25,"C=0.05, mixed constant",E3bg,Uncertain,Q1,,,"phenylphosphonous acid, 3-bromo-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3317,O=C(O)Cc1c[nH]c(=S)[nH]c1=O,"InChI=1S/C6H6N2O3S/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)",pKa1,4.15,not_stated,,O5,Uncertain,F22,,,"2-(1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinyl)- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,Pyrimidine-5-carboxymethyl-4-hydroxy-2-mercapto,serjeant,,A,, -serjeant3317,O=C(O)Cc1c[nH]c(=S)[nH]c1=O,"InChI=1S/C6H6N2O3S/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)",pKa2,8.44,not_stated,,O5,Uncertain,F22,,,"2-(1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinyl)- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,Pyrimidine-5-carboxymethyl-4-hydroxy-2-mercapto,serjeant,,A,, -serjeant3317,O=C(O)Cc1c[nH]c(=S)[nH]c1=O,"InChI=1S/C6H6N2O3S/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)",pKa3,13.5,not_stated,,O5,Uncertain,F22,,,"2-(1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinyl)- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,Pyrimidine-5-carboxymethyl-4-hydroxy-2-mercapto,serjeant,,A,, -serjeant3318,NS(=O)(=O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H,(H2,7,11,12)",pKa1,9.2,20,"C=0.0025, I=0.1 (KCl), mixed constant",E3bg,Approximate,W33,,,"benzenesulfonamide, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3319,NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H,(H2,7,11,12)",pKa1,9.14,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W33,,,"benzenesulfonamide, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3320,O=P(O)(O)Oc1ccc(Cl)cc1,"InChI=1S/C6H6ClO4P/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,(H2,8,9,10)",pKa1,0.7,20,I=0.1-0.2,O5,Approximate,P60,,,"phenyl dihydrogen phosphate, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3320,O=P(O)(O)Oc1ccc(Cl)cc1,"InChI=1S/C6H6ClO4P/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,(H2,8,9,10)",pKa2,5.89,20,I=0.02,E3bg,Approximate,P60,,,"phenyl dihydrogen phosphate, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3320,O=P(O)(O)Oc1ccc(Cl)cc1,"InChI=1S/C6H6ClO4P/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,(H2,8,9,10)",pKa2,5.83,20,I=0.1-0.2,O5,Approximate,P60,,,"phenyl dihydrogen phosphate, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3321,Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)O,"InChI=1S/C6H6N2O5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,7H2,(H,11,12,13)",pKa3,17.47,20,"C=0.001, in aq.NaOH, H_ scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 2-amino-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3322,Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-],"InChI=1S/C6H6N2O5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,7H2,(H,11,12,13)",pKa3,17.65,20,"C=0.001, in aq.NaOH, H_ scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 4-amino-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3322a,O=[N+]([O-])c1ccccc1OP(=O)(O)O,"InChI=1S/C6H6NO6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H2,10,11,12)",pKa2,5.6,32,C=0.01,E3bg,Uncertain,B173,,,"phenyl dihydrogen phosphate, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3323,CSc1nc2nn(C)nc2c(=O)[nH]1,"InChI=1S/C6H7N5OS/c1-11-9-3-4(10-11)7-6(13-2)8-5(3)12/h1-2H3,(H,7,8,10,12)",pKa1,7.28,20,C=0.00004,O5,Approximate,A40,,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-one, 2-methyl-5-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3324,NS(=O)(=O)c1ccccc1,"InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",pKa1,10,20,"C=0.0025, I=0.1 (KCl), mixed constant",E3bg,Approximate,W33,,,Benzenesulfonamide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3325,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.49,25,,O5,Approximate,S21,,,"benzenesulfonic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Orthanilic acid,serjeant,,A,, -serjeant3326,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.75,25,,O5,Approximate,S21,,,"benzenesulfonic acid, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Metanilic acid,serjeant,,A,, -serjeant3326,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.738,25,,,,S88,,,"benzenesulfonic acid, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Metanilic acid,serjeant,,A,, -serjeant3327,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.34,15,,O5,Approximate,S23,,,"benzenesulfonic acid, 4-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Sulfanilic acid,serjeant,,A,, -serjeant3327,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.25,25,,O5,Approximate,S23,,,"benzenesulfonic acid, 4-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Sulfanilic acid,serjeant,,A,, -serjeant3327,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.93,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"benzenesulfonic acid, 4-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Sulfanilic acid,serjeant,,A,, -serjeant3327,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.228,25,"C=0.025, mixed constant",,,S88,,,"benzenesulfonic acid, 4-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Sulfanilic acid,serjeant,,A,, -serjeant3328,Cn1nnc2[nH]c(S(C)(=O)=O)nc(=O)c21,"InChI=1S/C6H7N5O3S/c1-11-3-4(9-10-11)7-6(8-5(3)12)15(2,13)14/h1-2H3,(H,7,8,12)",pKa1,2.96,20,C=0.00004,O5,Approximate,A40,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(4H)-one, 1-methyl-5-methylsulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3329,Cn1nc2nc(S(C)(=O)=O)[nH]c(=O)c2n1,"InChI=1S/C6H7N5O3S/c1-11-9-3-4(10-11)7-6(8-5(3)12)15(2,13)14/h1-2H3,(H,7,8,10,12)",pKa1,3.54,20,C=0.000019,O5,Approximate,A40,,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-one, 2-methyl-5-methylsulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3331,O=S(=O)(O)C(O)c1ccccn1,"InChI=1S/C6H7NO4S/c8-6(12(9,10)11)5-3-1-2-4-7-5/h1-4,6,8H,(H,9,10,11)",pKa1,4.05,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, 1-hydroxy-1-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3331,O=S(=O)(O)C(O)c1ccccn1,"InChI=1S/C6H7NO4S/c8-6(12(9,10)11)5-3-1-2-4-7-5/h1-4,6,8H,(H,9,10,11)",pKa2,9.7,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, 1-hydroxy-1-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3332,O=S(=O)(O)C(O)c1cccnc1,"InChI=1S/C6H7NO4S/c8-6(12(9,10)11)5-2-1-3-7-4-5/h1-4,6,8H,(H,9,10,11)",pKa1,4.6,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, 1-hydroxy-1-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3332,O=S(=O)(O)C(O)c1cccnc1,"InChI=1S/C6H7NO4S/c8-6(12(9,10)11)5-2-1-3-7-4-5/h1-4,6,8H,(H,9,10,11)",pKa2,9.53,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, 1-hydroxy-1-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3333,O=S(=O)(O)C(O)c1ccncc1,"InChI=1S/C6H7NO4S/c8-6(12(9,10)11)5-1-3-7-4-2-5/h1-4,6,8H,(H,9,10,11)",pKa1,4.95,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, 1-hydroxy-1-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3333,O=S(=O)(O)C(O)c1ccncc1,"InChI=1S/C6H7NO4S/c8-6(12(9,10)11)5-1-3-7-4-2-5/h1-4,6,8H,(H,9,10,11)",pKa2,10.05,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, 1-hydroxy-1-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3334,Cc1[nH]c(=S)[nH]c(=O)c1C,"InChI=1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)",pKa1,8.08,25,Mixed constant,E3d,Uncertain,G2,,,"pyrimidin-4(1H)-one, 2,3-dihydro-5,6-dimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3334,Cc1[nH]c(=S)[nH]c(=O)c1C,"InChI=1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)",pKa1,8.06,35,Mixed constant,E3d,Uncertain,G2,,,"pyrimidin-4(1H)-one, 2,3-dihydro-5,6-dimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3334,Cc1[nH]c(=S)[nH]c(=O)c1C,"InChI=1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)",pKa1,7.76,45,Mixed constant,E3d,Uncertain,G2,,,"pyrimidin-4(1H)-one, 2,3-dihydro-5,6-dimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3335,CCSc1nc(=O)cc[nH]1,"InChI=1S/C6H8N2OS/c1-2-10-6-7-4-3-5(9)8-6/h3-4H,2H2,1H3,(H,7,8,9)",pKa1,7.01,25,Mixed constant,E3d,Uncertain,G2,,,"pyrimidin-4(1H)-one, 2-ethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3336,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKa1,10.58,20,"C=0.0025, I=0.1 (KCl), mixed constant",E3bg,Approximate,W33,,,"benzenesulfonamide, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3337,O=P(O)(O)OCc1ccccn1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)",pKa1,4.42,25,"C=0.001-0.002, I=0.1(KNO3)",E3bg,Approximate,M122,,,2-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3337,O=P(O)(O)OCc1ccccn1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)",pKa2,6.29,25,"C=0.001-0.002, I=0.1(KNO3)",E3bg,Approximate,M122,,,2-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3337,O=P(O)(O)OCc1ccccn1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)",pKa1,4.15,80,"C=0.002, I=0.1(NaClO4)",E3bg,Approximate,M121,,,2-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3337,O=P(O)(O)OCc1ccccn1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)",pKa2,6.54,80,"C=0.002, I=0.1(NaClO4)",E3bg,Approximate,M121,,,2-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3337,O=P(O)(O)OCc1ccccn1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)",pKaH1,1.8,25,I=0.1(KNO3),E3bg,Uncertain,M120,,,2-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant3337,O=P(O)(O)OCc1ccccn1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)",pKa1,4.42,25,I=0.1(KNO3),E3bg,Approximate,M120,,,2-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), -serjeant3337,O=P(O)(O)OCc1ccccn1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)",pKa2,6.3,25,I=0.1(KNO3),E3bg,Approximate,M120,,,2-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), -serjeant3339,O=P(O)(O)OCc1ccncc1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-1-3-7-4-2-6/h1-4H,5H2,(H2,8,9,10)",pKa1,5.14,25,"C=0.001-0.002, I=0.1(KNO3)",E3bg,Approximate,M122,,,4-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3339,O=P(O)(O)OCc1ccncc1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-1-3-7-4-2-6/h1-4H,5H2,(H2,8,9,10)",pKa2,6.25,25,"C=0.001-0.002, I=0.1(KNO3)",E3bg,Approximate,M122,,,4-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3339,O=P(O)(O)OCc1ccncc1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-1-3-7-4-2-6/h1-4H,5H2,(H2,8,9,10)",pKa1,4.73,80,"C=0.002, I=0.1(NaClO4)",E3bg,Approximate,M121,,,4-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3339,O=P(O)(O)OCc1ccncc1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-1-3-7-4-2-6/h1-4H,5H2,(H2,8,9,10)",pKa2,6.42,80,"C=0.002, I=0.1(NaClO4)",E3bg,Approximate,M121,,,4-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3342,CC(C)C1NC(=S)NC1=O,"InChI=1S/C6H10N2OS/c1-3(2)4-5(9)8-6(10)7-4/h3-4H,1-2H3,(H2,7,8,9,10)",pKa1,8.7,18,I=0.01,O5,Uncertain,E4,,,"imidazolidin-4-one, 5-isopropyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18+-3, -serjeant3343,CN1C(=O)C(C)(C)NC1=S,"InChI=1S/C6H10N2OS/c1-6(2)4(9)8(3)5(10)7-6/h1-3H3,(H,7,10)",pKa1,10.8,18,I=0.01,O5,Uncertain,E4,,,"imidazolidin-4-one, 3,5,5-trimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18+-3, -serjeant3344,CC(CCCC(=O)O)(N(F)F)N(F)F,"InChI=1S/C6H10F4N2O2/c1-6(11(7)8,12(9)10)4-2-3-5(13)14/h2-4H2,1H3,(H,13,14)",pKa1,4.62,25,Mixed constant,E3bg,Approximate,B37,,,"hexanoic acid, 5,5-bis(difluoramino)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3345,CC(C)(CCC(=O)O)N(F)F,"InChI=1S/C6H11F2NO2/c1-6(2,9(7)8)4-3-5(10)11/h3-4H2,1-2H3,(H,10,11)",pKa1,4.35,25,Mixed constant,E3bg,Approximate,B37,,,"pentanoic acid, 4-difluoramino-4-methyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3346,CC1(C)SCNC1C(=O)O,"InChI=1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)",pKa1,1.6,,I=0.1(KCl),E3bg,Uncertain,W13,,,"thiazolidine-4-carboxylic acid, 5,5-dimethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3347,O=C(O)CN(CCS)CC(=O)O,"InChI=1S/C6H11NO4S/c8-5(9)3-7(1-2-12)4-6(10)11/h12H,1-4H2,(H,8,9)(H,10,11)",pKaH1,2.14,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S40,,,"3-Azapentanedioic acid, 3-(2-mercaptoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-mercaptoethyl)",serjeant,,AH,, -serjeant3347,O=C(O)CN(CCS)CC(=O)O,"InChI=1S/C6H11NO4S/c8-5(9)3-7(1-2-12)4-6(10)11/h12H,1-4H2,(H,8,9)(H,10,11)",pKa1,8.17,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-(2-mercaptoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-mercaptoethyl)",serjeant,,A,20 (assumed), -serjeant3347,O=C(O)CN(CCS)CC(=O)O,"InChI=1S/C6H11NO4S/c8-5(9)3-7(1-2-12)4-6(10)11/h12H,1-4H2,(H,8,9)(H,10,11)",pKa2,10.79,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-(2-mercaptoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-mercaptoethyl)",serjeant,,A,20 (assumed), -serjeant3349,OCCNC(=S)C(=S)NCCO,"InChI=1S/C6H12N2O2S2/c9-3-1-7-5(11)6(12)8-2-4-10/h9-10H,1-4H2,(H,7,11)(H,8,12)",pKa1,10.71,25,"C=0.0001, I=0.5(NaClO4), mixed constant",O5,Approximate,P75,,,"3,6-Diazaoctane-4,5-dithione, 1,8-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Ethanedithioamide, N,N'-bis(2-hydroxyethyl)",serjeant,,A,, -serjeant3349,OCCNC(=S)C(=S)NCCO,"InChI=1S/C6H12N2O2S2/c9-3-1-7-5(11)6(12)8-2-4-10/h9-10H,1-4H2,(H,7,11)(H,8,12)",pKa1,11.04,25,I=0.05-0.5,"O5, R4",Approximate,P75,,,"3,6-Diazaoctane-4,5-dithione, 1,8-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Ethanedithioamide, N,N'-bis(2-hydroxyethyl)",serjeant,,A,, -serjeant3349,OCCNC(=S)C(=S)NCCO,"InChI=1S/C6H12N2O2S2/c9-3-1-7-5(11)6(12)8-2-4-10/h9-10H,1-4H2,(H,7,11)(H,8,12)",pKa2,13.92,25,"C=0.0001, I=0.5(NaClO4), mixed constant",O7,Uncertain,P75,,,"3,6-Diazaoctane-4,5-dithione, 1,8-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Ethanedithioamide, N,N'-bis(2-hydroxyethyl)",serjeant,,A,, -serjeant3350,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKa1,8.03,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Uncertain,H23,,,"4,5-Dithiaoctanedioic acid, 2,7-diamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,L-Cystine,serjeant,,A,, -serjeant3350,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKa2,8.8,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Uncertain,H23,,,"4,5-Dithiaoctanedioic acid, 2,7-diamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,L-Cystine,serjeant,,A,, -serjeant3352,O=C(O)CCN(CC(=O)O)CP(=O)(O)O,"InChI=1S/C6H12NO7P/c8-5(9)1-2-7(3-6(10)11)4-15(12,13)14/h1-4H2,(H,8,9)(H,10,11)(H2,12,13,14)",pKa1,2.72,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"3-Azahexanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,NAPMP,serjeant,,A,, -serjeant3352,O=C(O)CCN(CC(=O)O)CP(=O)(O)O,"InChI=1S/C6H12NO7P/c8-5(9)1-2-7(3-6(10)11)4-15(12,13)14/h1-4H2,(H,8,9)(H,10,11)(H2,12,13,14)",pKa2,3.48,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"3-Azahexanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,NAPMP,serjeant,,A,, -serjeant3352,O=C(O)CCN(CC(=O)O)CP(=O)(O)O,"InChI=1S/C6H12NO7P/c8-5(9)1-2-7(3-6(10)11)4-15(12,13)14/h1-4H2,(H,8,9)(H,10,11)(H2,12,13,14)",pKa3,5.59,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"3-Azahexanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,NAPMP,serjeant,,A,, -serjeant3352,O=C(O)CCN(CC(=O)O)CP(=O)(O)O,"InChI=1S/C6H12NO7P/c8-5(9)1-2-7(3-6(10)11)4-15(12,13)14/h1-4H2,(H,8,9)(H,10,11)(H2,12,13,14)",pKa4,10.41,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"3-Azahexanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,NAPMP,serjeant,,A,, -serjeant3354,O=C(NCCS(=O)(=O)O)C(=S)NCCS(=O)(=O)O,"InChI=1S/C6H12N2O7S3/c9-5(7-1-3-17(10,11)12)6(16)8-2-4-18(13,14)15/h1-4H2,(H,7,9)(H,8,16)(H,10,11,12)(H,13,14,15)",pKa1,11.97,25,"C=0.0001, I=0.01-0.10(KCl)",O5,Approximate,G29,,,"3,6-Diazaoctane-1,8-disulfonic acid, 4-oxo-5-thioxo-",['manual_inconsistent'],1,"Monothiooxamide, N,N'-bis(2-sulfoethyl)",serjeant,,A,, -serjeant3355,CCNC(=S)OC(C)C,"InChI=1S/C6H13NOS/c1-4-7-6(9)8-5(2)3/h5H,4H2,1-3H3,(H,7,9)",pK(NH),11.52,20,C=0.01,E,,L61,,,"3-Oxa-5-azaheptane-4-thione, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"O-Isopropyl thiocarbamate, N-ethyl",serjeant,,other,, -serjeant3356,C[S+](C)CCC(N)C(=O)O,"InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1",pKaH1,1.9,,Determined from infrared measurements in D2O and corrected to the corresponding value in water by subtracting 0.5 pk unit,,Uncertain,K34,,,"butanoic acid, 2-amino-4-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2,L-Methionine S-methyl,serjeant,,AH,,D2O -serjeant3356,C[S+](C)CCC(N)C(=O)O,"InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1",pKa1,7.9,,Determined from infrared measurements in D2O and corrected to the corresponding value in water by subtracting 0.5 pk unit,"E3bg, O5",Uncertain,K34,,,"butanoic acid, 2-amino-4-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2,L-Methionine S-methyl,serjeant,,A,,D2O -serjeant3357,CCOP(=O)(NC(C)=O)OCC,"InChI=1S/C6H14NO4P/c1-4-10-12(9,11-5-2)7-6(3)8/h4-5H2,1-3H3,(H,7,8,9)",pK(NH),9.46,,Conditions not stated,E3bg,Uncertain,K2,,,N-acetyl- Diethyl phosphoramidate,['manual_no_smiles'],1,,serjeant,,other,, -serjeant3358,CC(C)P(O)(=S)C(C)C,"InChI=1S/C6H15OPS/c1-5(2)8(7,9)6(3)4/h5-6H,1-4H3,(H,7,9)",pKa1,3.03,20,"C=0.005 in 7% ethanol, 99.5% thione tautomer",E3bg,Uncertain,K6,,,Di-isopropylphosphinothioic O-acid,['manual_no_smiles'],1,,serjeant,,A,,7% ethanol -serjeant3359,CCCP(O)(=S)CCC,"InChI=1S/C6H15OPS/c1-3-5-8(7,9)6-4-2/h3-6H2,1-2H3,(H,7,9)",pKa1,2.58,20,"C=0.0004-0.05, concentration constant",C2,Approximate,K63,,,Dipropylphosphinothioic O-acid,['manual_no_smiles'],1,,serjeant,,A,, -serjeant3359,CCCP(O)(=S)CCC,"InChI=1S/C6H15OPS/c1-3-5-8(7,9)6-4-2/h3-6H2,1-2H3,(H,7,9)",pKa1,2.83,,"C=0.005 in 7% ethanol, 99% thione tautomer",E3bg,Uncertain,K6,,,Dipropylphosphinothioic O-acid,['manual_no_smiles'],1,,serjeant,,A,,7% ethanol -serjeant3360,CC(C(=O)NO)[N+](C)(C)C.[I-],"InChI=1S/C6H14N2O2.HI/c1-5(6(9)7-10)8(2,3)4;/h5H,1-4H3,(H-,7,9,10);1H",pKa1,6.65,25,"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,"Propanohydroxamic acid, 2-trimethylammonio-, iodide",['manual_inconsistent'],1,((1-Hydroxycarbamoyl)ethyl)trimethylammonium iodide,serjeant,,A,25(?), -serjeant3362,CCCCOP(O)(=S)CC,"InChI=1S/C6H15O2PS/c1-3-5-6-8-9(7,10)4-2/h3-6H2,1-2H3,(H,7,10)",pKa1,2.21,20,"C=0.005 in 7% ethanol, 91% thione tautomer",E3bg,Very uncertain,K6,,,O-Butyl O-hydrogen ethylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,,7% ethanol -serjeant3363,CCCCP(O)(=S)OCC,"InChI=1S/C6H15O2PS/c1-3-5-6-9(7,10)8-4-2/h3-6H2,1-2H3,(H,7,10)",pKa1,2.11,20,"C=0.005 in 7% ethanol, 90% thione tautomer",E3bg,Very uncertain,K6,,,O-Ethyl O-hydrogen butylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,,7% ethanol -serjeant3364,CC(C)OP(=S)(S)OC(C)C,"InChI=1S/C6H15O2PS2/c1-5(2)7-9(10,11)8-6(3)4/h5-6H,1-4H3,(H,10,11)",pKa1,1.82,20,C=0.005 in 7% ethanol,E3bg,Very uncertain,"K6, K5",,,"O,O-Di-isopropyl hydrogen phosphorodithioate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol -serjeant3365,CCCOP(=S)(S)OCCC,"InChI=1S/C6H15O2PS2/c1-3-5-7-9(10,11)8-6-4-2/h3-6H2,1-2H3,(H,10,11)",pKa1,1.75,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Very uncertain,"K5, K6",,,"O,O-Dipropyl hydrogen phosphorodithioate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol -serjeant3366,CC(C)OP(O)(=S)OC(C)C,"InChI=1S/C6H15O3PS/c1-5(2)8-10(7,11)9-6(3)4/h5-6H,1-4H3,(H,7,11)",pKa1,1.59,20,"C=0.005 in 7% ethanol, 54% thiol tautomer",E3bg,Very uncertain,K6,,,"O,O-Di-isopropyl, O-hydrogen phosphorothioate-",['manual_no_smiles'],1,,serjeant,,A,,7% ethanol -serjeant3367,CCCOP(O)(=S)OCCC,"InChI=1S/C6H15O3PS/c1-3-5-8-10(7,11)9-6-4-2/h3-6H2,1-2H3,(H,7,11)",pKa1,1.55,20,"C=0.005 in 7% ethanol, 50% thiol tautomer",E3bg,Very uncertain,K6,,,"O,O-Dipropyl, hydrogen phosphorothioate-",['manual_no_smiles'],1,,serjeant,,A,,7% ethanol -serjeant3369,F[B-](F)(F)F.N#[N+]c1ccc(O)cc1,"InChI=1S/C6H4N2O.BF4/c7-8-5-1-3-6(9)4-2-5;2-1(3,4)5/h1-4H;/q;-1/p+1",pKa1,3.47,0,Mixed constant,E3bg,Uncertain,L36,,,"benzenediazonium fluoborate, 4-hydroxy-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3369,F[B-](F)(F)F.N#[N+]c1ccc(O)cc1,"InChI=1S/C6H4N2O.BF4/c7-8-5-1-3-6(9)4-2-5;2-1(3,4)5/h1-4H;/q;-1/p+1",pKa1,3.4,25,Mixed constant,O5,Uncertain,L36,,,"benzenediazonium fluoborate, 4-hydroxy-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3370,NS(=O)(=O)c1ccc(Cl)cc1,"InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)",pKa1,9.77,20,"C=0.0025 1=0.1(KCl), mixed constant",E3bg,Approximate,W33,,,"benzenesulfonamide, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3371,O=S(=O)(NBr)c1ccccc1,"InChI=1S/C6H6BrNO2S/c7-8-11(9,10)6-4-2-1-3-5-6/h1-5,8H",pKa1,4.95,25,C=0.00125,E3bg,Approximate,H16,,,"benzenesulfonamide, N-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3374,O=C(O)CN(CCF)CCCl,"InChI=1S/C6H11ClFNO2/c7-1-3-9(4-2-8)5-6(10)11/h1-5H2,(H,10,11)",pKaH1,2.65,,Conditions not stated,,Uncertain,B84,,,"acetic acid, N-(2-chloroethyl)-N-(2-fluoroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3374,O=C(O)CN(CCF)CCCl,"InChI=1S/C6H11ClFNO2/c7-1-3-9(4-2-8)5-6(10)11/h1-5H2,(H,10,11)",pKa1,6.2,,Conditions not stated,,Uncertain,B84,,,"acetic acid, N-(2-chloroethyl)-N-(2-fluoroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3375,CCOP(=O)(NC(=O)C(Cl)(Cl)Cl)OCC,"InChI=1S/C6H11Cl3NO4P/c1-3-13-15(12,14-4-2)10-5(11)6(7,8)9/h3-4H2,1-2H3,(H,10,11,12)",pK(NH),4.77,,Conditions not stated,E3bg,Uncertain,K2,,,"diethyl phosphoramidate, N-(trichloroacetyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,, -serjeant3376,CCOP(=O)(NC(=O)C(F)(F)F)OCC,"InChI=1S/C6H11F3NO4P/c1-3-13-15(12,14-4-2)10-5(11)6(7,8)9/h3-4H2,1-2H3,(H,10,11,12)",pK(NH),4.16,,Conditions not stated,E3bg,Uncertain,K2,,,"diethyl phosphoramidate, N-(trifluoroacetyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,, -serjeant3377,CCOP(=O)(NC(=O)C(Cl)Cl)OCC,"InChI=1S/C6H12Cl2NO4P/c1-3-12-14(11,13-4-2)9-6(10)5(7)8/h5H,3-4H2,1-2H3,(H,9,10,11)",pK(NH),6.05,,Conditions not stated,E3bg,Uncertain,K2,,,"diethyl phosphoramidate, N-(dichloroacetyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,, -serjeant3378,CCOP(=O)(NC(=O)CCl)OCC,"InChI=1S/C6H13ClNO4P/c1-3-11-13(10,12-4-2)8-6(9)5-7/h3-5H2,1-2H3,(H,8,9,10)",pK(NH),7.66,,Conditions not stated,E3bg,Uncertain,K2,,,"diethyl phosphoramidate, N-(chloroacetyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,, -serjeant3379,C#CC#CC#CC(=O)O,"InChI=1S/C7H2O2/c1-2-3-4-5-6-7(8)9/h1H,(H,8,9)",pKa1,1.67,25,"C=0.005, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2,4,6-Heptatriynoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3380,O=C(O)c1cc(=O)cc(C(=O)O)o1,"InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)",pKa2,2.36,25,"C=0.001, mixed constant",E3bg,Approximate,M86,,,"4H-Pyran-2,6-dicarboxylic acid, 4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chelidonic acid,serjeant,,A,, -serjeant3381,O=C(O)c1cc(=O)c(O)c(C(=O)O)o1,"InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)",pKa1,1.83,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-",['manual_inconsistent'],1,Meconic acid,serjeant,,A,20-25, -serjeant3381,O=C(O)c1cc(=O)c(O)c(C(=O)O)o1,"InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)",pKa2,2.11,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-",['manual_inconsistent'],1,Meconic acid,serjeant,,A,20-25, -serjeant3381,O=C(O)c1cc(=O)c(O)c(C(=O)O)o1,"InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)",pKa3,11.25,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-",['manual_inconsistent'],1,Meconic acid,serjeant,,A,20-25, -serjeant3381,O=C(O)c1cc(=O)c(O)c(C(=O)O)o1,"InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)",pKa3,10.08,25,"C=0.005, mixed constant",O5,Approximate,M86,,,"h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-",['manual_inconsistent'],1,Meconic acid,serjeant,,A,25 (assumed), -serjeant3381,O=C(O)c1cc(=O)c(O)c(C(=O)O)o1,"InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)",pKa3,10.3,25,I=0.01-0.5(NaCl),"E3bg, R4",Approximate,C47,,,"h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-",['manual_inconsistent'],1,Meconic acid,serjeant,,A,, -serjeant3381,O=C(O)c1cc(=O)c(O)c(C(=O)O)o1,"InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)",pKa3,9.35,25,I=0.5(NaCl),"E3bg,O5",Approximate,C46,,,"h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-",['manual_inconsistent'],1,Meconic acid,serjeant,,A,, -serjeant3381,O=C(O)c1cc(=O)c(O)c(C(=O)O)o1,"InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)",pKa3,10.81,24,I=0.19,E3bg,Approximate,T60,,,"h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-",['manual_inconsistent'],1,Meconic acid,serjeant,,A,, -serjeant3382,N#CC1=C(C#N)CC=C1,"InChI=1S/C7H4N2/c8-4-6-2-1-3-7(6)5-9/h1-2H,3H2",pKa1,1.11,,Conditions not stated,O5,Uncertain,W10a,,,"1,3-Cyclopentadiene-1,2-dicarbonitrile","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3383,N#CC1=CCC(C#N)=C1,"InChI=1S/C7H4N2/c8-4-6-1-2-7(3-6)5-9/h1,3H,2H2",pKa1,2.52,,Conditions not stated,O5,Uncertain,W10a,,,"1,3-Cyclopentadiene-1,3-dicarbonitrile","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3384,O=Cc1ccccc1,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,pKa1,14.9,25,"C=0.0001, in 1% ethanol pk of hydrate","O7, R4",Uncertain,B111,,,Benzaldehyde,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant3385,O=Cc1ccccc1O,"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H",pKa1,8.374,25,"I=0.5(KCl), mixed constant",O5,Approximate,R35,,,"benzaldehyde, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylaldehyde,serjeant,,A,, -serjeant3385,O=Cc1ccccc1O,"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H",pKa1,8.37,25,Variation with I: pK=8.37-0.78 (I^(1/2)),O5,Approximate,G40,,,"benzaldehyde, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylaldehyde,serjeant,,A,, -serjeant3385,O=Cc1ccccc1O,"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H",pKa1,8.34,20,"I=0.1-0.15(NaClO4), - mixed constant",E3bg,Approximate,P30,,,"benzaldehyde, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylaldehyde,serjeant,,A,, -serjeant3385,O=Cc1ccccc1O,"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H",pKa1,8.22,25,"I=0.5(KCl), mixed constant",E3bg,Approximate,L26,,,"benzaldehyde, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylaldehyde,serjeant,,A,, -serjeant3387,O=Cc1ccc(O)cc1,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",pKa1,7.76,10,"I=0.1(NaClO4), concentration constantOther value in V2","O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results, Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3387,O=Cc1ccc(O)cc1,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",pKa1,7.61,25,"I=0.1(NaClO4), concentration constantOther value in V2","O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results, Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3387,O=Cc1ccc(O)cc1,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",pKa1,7.47,40,"I=0.1(NaClO4), concentration constantOther value in V2","O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results, Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3387,O=Cc1ccc(O)cc1,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",pKa1,7.35,55,"I=0.1(NaClO4), concentration constantOther value in V2","O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results, Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3387,O=Cc1ccc(O)cc1,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",pKa1,7.61,25,I=0.0017. Equation for variation of pK with temperature for values in the temperature range 14.9 to 55.96,E3d,Approximate,L52,Thermodynamic quantities are also given, Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3387,O=Cc1ccc(O)cc1,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",pKa1,7.615,25,I=0.0017. Equation for variation of pK with temperature for values in the temperature range 14.9 to 55.96,O5,Approximate,R35,, Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3387,O=Cc1ccc(O)cc1,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",pKa1,7.6,25,I=0.0017. Equation for variation of pK with temperature for values in the temperature range 14.9 to 55.96,O5,Approximate,C70,, Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3387,O=Cc1ccc(O)cc1,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",pKa1,7.62,25,C=0.0002,O5,Approximate,M19,, Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3387,O=Cc1ccc(O)cc1,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",pKa1,7.45,25,I=0.1,O5,Approximate,M19,, Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3387,O=Cc1ccc(O)cc1,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",pKa1,7.38,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are given, Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.205,25,"C=0.002-0.008, mixed constant","C2, R1b",Reliable,F18,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.204,25,Value calculated from thermodynamic data given in reference C61,O5a,Reliable,B91,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.205,25,m=0.005-0.02,E1cg,Reliable,K30,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.21,25,m=0.01. Equation derived for temperature variation,"C2, R1b",Approximate,E13,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.202,25,m=0.01. Equation derived for temperature variation,O5,Approximate,W38,Thermodynamic quantities are derived from the results," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.01,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,Y12,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.01,31,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,R11,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,3.99,20,"I=0.1(KCl), mixed constant",E3bg,Approximate,W32,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.16,25,Probably mixed constant,O5,Uncertain,W12,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.65,25,Probably mixed constant,O5,Uncertain,W12,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pK(benzoic acid-2_6-d2),4.2,25,"C=0.004-0.011, mixed constant",C1,Approximate,S120,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pK(benzoic acid-d5),4.21,24.6,"C=0.002-0.008, mixed constant",C1,Approximate,S120,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.107,25,"C=0.002-0.008, mixed constant -P=500 (bar)","C2, R1b",Reliable,F18,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,500 (bar),A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.021,25,"C=0.002-0.008, mixed constant -P=1000 (bar)","C2, R1b",Reliable,F18,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1000 (bar),A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,3.943,25,"C=0.002-0.008, mixed constant -P=1500 (bar)","C2, R1b",Reliable,F18,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1500 (bar),A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,3.865,25,"C=0.002-0.008, mixed constant -P=2000 (bar)","C2, R1b",Reliable,F18,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2000 (bar),A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,3.795,25,"C=0.002-0.008, mixed constant -P=2500 (bar)","C2, R1b",Reliable,F18,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2500 (bar),A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,3.726,25,"C=0.002-0.008, mixed constant -P=3000 (bar)","C2, R1b",Reliable,F18,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,3000 (bar),A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.24,50,m=0.01. Equation derived for temperature variation,"C2, R1b",Approximate,E13,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.35,100,m=0.01. Equation derived for temperature variation,"C2, R1b",Approximate,E13,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.55,150,m=0.01. Equation derived for temperature variation,"C2, R1b",Approximate,E13,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.85,200,m=0.01. Equation derived for temperature variation,"C2, R1b",Approximate,E13,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,5.05,225,m=0.01. Equation derived for temperature variation,"C2, R1b",Approximate,E13,," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.218,15,m=0.01. Equation derived for temperature variation,O5,Approximate,W38,Thermodynamic quantities are derived from the results," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.208,20,m=0.01. Equation derived for temperature variation,O5,Approximate,W38,Thermodynamic quantities are derived from the results," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.205,30,m=0.01. Equation derived for temperature variation,O5,Approximate,W38,Thermodynamic quantities are derived from the results," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.21,35,m=0.01. Equation derived for temperature variation,O5,Approximate,W38,Thermodynamic quantities are derived from the results," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.219,40,m=0.01. Equation derived for temperature variation,O5,Approximate,W38,Thermodynamic quantities are derived from the results," Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3389,O=c1cccccc1O,"InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)",pKaH1,-0.53,25,"In aq. H2SO4, Ho scale",O6,Uncertain,B41,, Other values in O10 and Y15,"1,4,6-Cycloheptatrien-1-one, 2-hydroxy-",['manual_inconsistent'],1,Tropolone,serjeant,,AH,,H2SO4 -serjeant3389,O=c1cccccc1O,"InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)",pKa1,6.67,25,"I=0.5(NaCl), concentration constant. Mean of E3bg and O5 determination",O6,Approximate,B41,, Other values in O10 and Y15,"1,4,6-Cycloheptatrien-1-one, 2-hydroxy-",['manual_inconsistent'],1,Tropolone,serjeant,,A,, -serjeant3389,O=c1cccccc1O,"InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)",pKa1,7,20,"I=0.5(NaCl), concentration constant. Mean of E3bg and O5 determination",E3bg,Approximate,C75,, Other values in O10 and Y15,"1,4,6-Cycloheptatrien-1-one, 2-hydroxy-",['manual_inconsistent'],1,Tropolone,serjeant,,A,, -serjeant3389,O=c1cccccc1O,"InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)",pKa1,6.694,25,"C=0.002, I=0.1(KNO3), concentration constant",E3bg,Approximate,C7,, Other values in O10 and Y15,"1,4,6-Cycloheptatrien-1-one, 2-hydroxy-",['manual_inconsistent'],1,Tropolone,serjeant,,A,, -serjeant3389,O=c1cccccc1O,"InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)",pKa1,6.42,25,I=2.0,O5,Approximate,O13,, Other values in O10 and Y15,"1,4,6-Cycloheptatrien-1-one, 2-hydroxy-",['manual_inconsistent'],1,Tropolone,serjeant,,A,, -serjeant3390,CCC#CC#CC(=O)O,"InChI=1S/C7H6O2/c1-2-3-4-5-6-7(8)9/h2H2,1H3,(H,8,9)",pKa1,1.9,25,"C=0.01 I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2,4-Heptadiynoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3391,CC#CC#CCC(=O)O,"InChI=1S/C7H6O2/c1-2-3-4-5-6-7(8)9/h6H2,1H3,(H,8,9)",pKa1,3.23,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"3,5-Heptadiynoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3392,O=Cc1cccc(O)c1O,"InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H",pKa1,7.73,20,I=0.15(NaClO4) 4% ethanol,E3bg,Uncertain,K8,,,"benzaldehyde, 2,3-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,4% ethanol -serjeant3392,O=Cc1cccc(O)c1O,"InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H",pKa2,10.91,20,I=0.15(NaClO4) 4% ethanol,E3bg,Uncertain,K8,,,"benzaldehyde, 2,3-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,4% ethanol -serjeant3393,O=Cc1ccc(O)cc1O,"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H",pKa1,7.1,20,"I=0.15(NaClO4), 4% ethanol",E3bg,Uncertain,K8,,,"benzaldehyde, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,4% ethanol -serjeant3393,O=Cc1ccc(O)cc1O,"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H",pKa2,9.42,20,"I=0.15(NaClO4), 4% ethanol",E3bg,Uncertain,K8,,,"benzaldehyde, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,4% ethanol -serjeant3393,O=Cc1ccc(O)cc1O,"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H",pKa1,7,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzaldehyde, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1-4% ethanol -serjeant3394,O=Cc1cc(O)ccc1O,"InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H",pKa1,8.28,20,I=0.15(NaClO4) 4% ethanol,E3bg,Uncertain,K8,,,"benzaldehyde, 2,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,4% ethanol -serjeant3394,O=Cc1cc(O)ccc1O,"InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H",pKa2,10.29,20,I=0.15(NaClO4) 4% ethanol,E3bg,Uncertain,K8,,,"benzaldehyde, 2,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,4% ethanol -serjeant3395,O=Cc1c(O)cccc1O,"InChI=1S/C7H6O3/c8-4-5-6(9)2-1-3-7(5)10/h1-4,9-10H",pKa1,7,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzaldehyde, 2,6-dihydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1-4% ethanol -serjeant3396,O=Cc1ccc(O)c(O)c1,"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H",pKa1,7.19,25,"C=0.01, I=0.1(KCl), concentration constant",E3bg,Approximate,A69,,,"benzaldehyde, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3396,O=Cc1ccc(O)c(O)c1,"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H",pKa1,7.27,,"C=0.01, I=0.1(KCl), concentration constant",E and O,,H15,,,"benzaldehyde, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3396,O=Cc1ccc(O)c(O)c1,"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H",pKa2,11.4,,"C=0.01, I=0.1(KCl), concentration constant",E and O,,H15,,,"benzaldehyde, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,3.08,1,"C=0.002, I=0.1 (KCl), mixed constants",O5,Approximate,H33,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa2,13.55,1,"C=0.002, I=0.1 (KCl), mixed constants",O5,Uncertain,H33,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.99,25,"C=0.002, I=0.1 (KCl), mixed constants",O5,Uncertain,H33,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa2,12.95,25,"C=0.002, I=0.1 (KCl), mixed constants",O5,Uncertain,H33,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.91,45,"C=0.002, I=0.1 (KCl), mixed constants",O5,Uncertain,H33,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa2,12.48,45,"C=0.002, I=0.1 (KCl), mixed constants",O5,Uncertain,H33,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,3.015,20,"C=0.002, I=0.1 (KCl), mixed constants",O5,Approximate,G11,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.991,30,"C=0.002, I=0.1 (KCl), mixed constants",O5,Approximate,G11,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.978,40,"C=0.002, I=0.1 (KCl), mixed constants",O5,Approximate,G11,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.975,50,"C=0.002, I=0.1 (KCl), mixed constants",O5,Approximate,G11,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.93,25,"I=0.6-3.0 (NaCl,KCl,NaNO3,KNO3,NaClO4)",O,,V5,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa2,13.65,25,"I=0.6-3.0 (NaCl,KCl,NaNO3,KNO3,NaClO4)",O,,V5,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,3.093,5,"I=0.6-3.0 (NaCl,KCl,NaNO3,KNO3,NaClO4)",C1,,V5,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.959,40,"I=0.6-3.0 (NaCl,KCl,NaNO3,KNO3,NaClO4)",C1,,V5,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,3.047,70,"I=0.6-3.0 (NaCl,KCl,NaNO3,KNO3,NaClO4)",C1,,V5,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,3,25,C=0.0005-0.011,"C2, R1b",Approximate,C61,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.7,25,"C=0 by extrapolation, I=0.1(KNO3), concentration constants",E3bg,Approximate,M99,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa2,13.9,25,"C=0 by extrapolation, I=0.1(KNO3), concentration constants",E3bg,Uncertain,M99,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.45,34.9,"C=0 by extrapolation, I=0.1(KNO3), concentration constants",E3bg,Approximate,M99,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa2,13.4,34.9,"C=0 by extrapolation, I=0.1(KNO3), concentration constants",E3bg,Uncertain,M99,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.97,25,C=0.001,O5,Reliable,E24,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa2,13.6,25,C=0.001,O7,Uncertain,E24,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,25 (assumed), -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.98,20,"I=0.1-0.15(NaClO4), mixed constants",E3bg,Approximate,P30,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa2,13.61,20,"I=0.1-0.15(NaClO4), mixed constants",O7,Uncertain,P30,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,20 (assumed), -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,3.15,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa2,13.2,25,"I=0.1(KCl), concentration constants",O5,Uncertain,A1,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,25 (assumed), -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.81,37,"I=0.15(KNO3), mixed constant",E3bg,Approximate,P34,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.82,25,I=0.1(NaClO4),E3bg,Approximate,P7,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.82,25,"I=0.5(NaClO4), concentration constant",E3bg,Approximate,A18,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,3.01,25,"I=0.5(NaClO4), concentration constant",E3bg,Approximate,G21,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,,D2O -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,3.57,25,"I=0.5(NaClO4), concentration constant",E3bg,Approximate,G21,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,25 (assumed),D2O -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.87,25,"C=0.0005-0.011 -P=1010 (atm)","C2, R1b",Approximate,C61,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,1010 (atm),A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.76,25,"C=0.0005-0.011 -P=2010 (atm)","C2, R1b",Approximate,C61,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,2010 (atm),A,, -serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.66,25,"C=0.0005-0.011 -P=2780 (atm)","C2, R1b",Approximate,C61,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,2780 (atm),A,, -serjeant3398,O=C(O)c1cccc(O)c1,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",pKa1,3.96,20,"I=0.1 (KCl), mixed constants",E3bg,Approximate,W32,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3398,O=C(O)c1cccc(O)c1,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,9.61,20,"I=0.1 (KCl), mixed constants",E3bg,Approximate,W32,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3398,O=C(O)c1cccc(O)c1,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",pKa1,4.3,25,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3398,O=C(O)c1cccc(O)c1,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,10.25,25,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3398,O=C(O)c1cccc(O)c1,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",pKa1,4.08,25,C=0.0003-0.002,C1,Approximate,B123,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3398,O=C(O)c1cccc(O)c1,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,9.98,25,C=0.0003-0.002,O5,Approximate,C71,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3398,O=C(O)c1cccc(O)c1,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,9.73,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa1,4.67,25,Other values in A1 and E20,E1 and O5,Approximate,P4,Thermodynamic quantities are given, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,9.37,25,Other values in A1 and E20,E1 and O5,Approximate,P4,Thermodynamic quantities are given, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa1,4.6,1,"C=0.002, I=0.1(KCl), mixed constants",O5,Approximate,H33,Thermodynamic quantities are derived from the results, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,9.39,1,"C=0.002, I=0.1(KCl), mixed constants",O5,Approximate,H33,Thermodynamic quantities are derived from the results, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa1,4.5,25,"C=0.002, I=0.1(KCl), mixed constants",O5,Approximate,H33,Thermodynamic quantities are derived from the results, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,9.11,25,"C=0.002, I=0.1(KCl), mixed constants",O5,Approximate,H33,Thermodynamic quantities are derived from the results, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa1,4.42,45,"C=0.002, I=0.1(KCl), mixed constants",O5,Approximate,H33,Thermodynamic quantities are derived from the results, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,9.02,45,"C=0.002, I=0.1(KCl), mixed constants",O5,Approximate,H33,Thermodynamic quantities are derived from the results, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa1,4.36,20,"I=0.1 (KCl), mixed constants",E3bg,Approximate,W32,, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,8.99,20,"I=0.1 (KCl), mixed constants",E3bg,Approximate,W32,, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa1,4.53,25,C=0.0003-0.004,C1,Approximate,B123,, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,9.32,25,"I=0.11(KCl), mixed constant",E3bg,Approximate,H51,, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,9.39,25,"I=0.11(KCl), mixed constant",O5,Approximate,C70,, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3400,CC1=CC(=O)C=C(O)C1=O,"InChI=1S/C7H6O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,9H,1H3",pKa1,4.04,20,"C=0.0001, mixed constant",O5,Uncertain,M128,,,"1,4-Benzoquinone, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3401,O=c1ccccc(O)c1O,"InChI=1S/C7H6O3/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H2,8,9,10)",pKa1,6.72,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2,3-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3401,O=c1ccccc(O)c1O,"InChI=1S/C7H6O3/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H2,8,9,10)",pKa2,11.52,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2,3-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3402,O=c1cccc(O)cc1O,"InChI=1S/C7H6O3/c8-5-2-1-3-6(9)7(10)4-5/h1-4,8H,(H,9,10)",pKa1,5.76,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3402,O=c1cccc(O)cc1O,"InChI=1S/C7H6O3/c8-5-2-1-3-6(9)7(10)4-5/h1-4,8H,(H,9,10)",pKa2,9.52,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3403,O=c1ccc(O)ccc1O,"InChI=1S/C7H6O3/c8-5-1-3-6(9)7(10)4-2-5/h1-4,8H,(H,9,10)",pKa1,6.47,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2,5-dihydroxy-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3403,O=c1ccc(O)ccc1O,"InChI=1S/C7H6O3/c8-5-1-3-6(9)7(10)4-2-5/h1-4,8H,(H,9,10)",pKa2,10.1,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2,5-dihydroxy-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3404,O=C(O)c1cccc(O)c1O,"InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)",pKa1,2.914,25,C=0.0002-0.0012,"C1, R1a, K1a, K2e",Reliable,D40,,,"benzoic acid, 2,3-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3405,O=C(O)c1ccc(O)cc1O,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",pKa1,3.11,25,"C=0.005, I=0.25(NaClO4), mixed constants",E3bg and O5,Approximate,M74,, Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3405,O=C(O)c1ccc(O)cc1O,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",pKa2,8.55,25,"C=0.005, I=0.25(NaClO4), mixed constants",E3bg and O5,Approximate,M74,, Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3405,O=C(O)c1ccc(O)cc1O,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",pKa3,14,25,"C=0.005, I=0.25(NaClO4), mixed constants",O7,Uncertain,M74,, Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3405,O=C(O)c1ccc(O)cc1O,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",pKa1,3.3,25,"C=0.005, I=0.25(NaClO4), mixed constants",O5,Approximate,M65,, Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3405,O=C(O)c1ccc(O)cc1O,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",pKa2,9.12,25,"C=0.005, I=0.25(NaClO4), mixed constants",O5,Approximate,M65,, Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3405,O=C(O)c1ccc(O)cc1O,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",pKa3,15.6,25,"C=0.005, I=0.25(NaClO4), mixed constants",O5,Uncertain,M65,, Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3405,O=C(O)c1ccc(O)cc1O,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",pKa1,3.33,30,I=0.01,O,,G59,Thermodynamic quantities are also given, Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3405,O=C(O)c1ccc(O)cc1O,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",pKa2,8.91,30,I=0.01,O,,G59,Thermodynamic quantities are also given, Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3405,O=C(O)c1ccc(O)cc1O,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",pKa1,3.325,25,C=0.00029-0.0051,"C1, R1a, K1a, K2e",Reliable,D40,, Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3405,O=C(O)c1ccc(O)cc1O,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",pKa1,3.1,25,I=0.1(NaClO4),E3bg,Approximate,P7,, Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3406,O=C(O)c1cc(O)ccc1O,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",pKa1,2.951,25,C=0.00028-0.0027,"C1, R1a, K1a, K2e",Reliable,D40,,,"benzoic acid, 2,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3406,O=C(O)c1cc(O)ccc1O,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",pKa1,2.98,25,"C=0.00022, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3407,O=C(O)c1c(O)cccc1O,"InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)",pKa1,1.051,25,C=0.00028-0.0021,"C1, R1a, K1a, K2e",Approximate,D40,,,"benzoic acid, 2,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3407,O=C(O)c1c(O)cccc1O,"InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)",pKa1,1.07,25,I=0.1(NaClO4),E3bg,Uncertain,P7,,,"benzoic acid, 2,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa1,4.26,25,"C=0.005, I=0.25(NaClO4), mixed constants",E3bg and O5,Approximate,M74,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa2,8.64,25,"C=0.005, I=0.25(NaClO4), mixed constants",E3bg and O5,Approximate,M74,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa3,13.1,25,"C=0.005, I=0.25(NaClO4), mixed constants",E3bg and O5,Uncertain,M74,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa1,4.38,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,M112,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa2,8.67,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,M112,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa3,11.94,30,"I=0.1 (KCl), mixed constants",E3bg,Uncertain,M112,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,30 (assumed), -serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa1,4.4,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa2,8.83,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa3,12.6,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Uncertain,A80,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,30 (assumed), -serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa1,4.491,25,C=0.00023-0.0016,"C1, R1a, K1a, K2e",Reliable,D40,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa2,9.15,25,"I=0.1(KCl), concentration constant",E3bg,Uncertain,A1,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3409,O=C(O)c1cc(O)cc(O)c1,"InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)",pKa1,4.039,25,C=0.0004-0.0016,"C1, R1a, K1a, K2e",Reliable,D40,,,"benzoic acid, 3,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa1,3.13,20,"I=0.1(KNO3)., mixed constants",E3bg,Approximate,B27,,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, -serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa2,8.84,20,"I=0.1(KNO3)., mixed constants",E3bg,Approximate,B27,,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, -serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa3,12.4,20,"I=0.1(KNO3)., mixed constants",E3bg,Uncertain,B27,,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,20 (assumed), -serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa1,4.27,25,I=0.1 (KCl),E,,A72,,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, -serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa2,8.68,25,I=0.1 (KCl),E,,A72,,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, -serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa1,4.46,30,I=0.1 (KCl),E3bg,Approximate,R9,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, -serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa2,8.78,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, -serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa1,4.49,40,I=0.1 (KCl),E3bg,Approximate,R9,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, -serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa1,4.53,50,I=0.1 (KCl),E3bg,Approximate,R9,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, -serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa1,4.56,60,I=0.1 (KCl),E3bg,Approximate,R9,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, -serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa1,4.64,70,I=0.1 (KCl),E3bg,Approximate,R9,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, -serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa1,4.77,80,I=0.1 (KCl),E3bg,Approximate,R9,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, -serjeant3411,COC(=O)c1occc1C(=O)O,"InChI=1S/C7H6O5/c1-11-7(10)5-4(6(8)9)2-3-12-5/h2-3H,1H3,(H,8,9)",pKa1,3.09,,Conditions not stated,E3bg,Uncertain,O1,,,"3-Furancarboxylic acid, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3412,COC(=O)c1cocc1C(=O)O,"InChI=1S/C7H6O5/c1-11-7(10)5-3-12-2-4(5)6(8)9/h2-3H,1H3,(H,8,9)",pKa1,3.75,25,C=0.005-0.009,E3bg,Approximate,M11,,,"3-Furancarboxylic acid, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3412,COC(=O)c1cocc1C(=O)O,"InChI=1S/C7H6O5/c1-11-7(10)5-3-12-2-4(5)6(8)9/h2-3H,1H3,(H,8,9)",pKa1,3.75,,Conditions not stated,E3bg,Uncertain,O1,,,"3-Furancarboxylic acid, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3413,COc1coc(C(=O)O)cc1=O,"InChI=1S/C7H6O5/c1-11-6-3-12-5(7(9)10)2-4(6)8/h2-3H,1H3,(H,9,10)",pKa1,1.53,25,,C1,Uncertain,S11,,,"4H-Pyran-2-carboxylic acid, 5-methoxy-4-oxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3414,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKa1,13.2,20,C=0.0001 in 0.01M buffer,O5,Uncertain,B127,,,Benzimidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3414,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKa1,12.86,25,C=0.0001,O5,Uncertain,T21,,,Benzimidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3414,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKa1,12.86,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,Benzimidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,KOH -serjeant3415,c1ccc2[nH]ncc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)",pKa1,13.8,25,C=0.0001,O7,Uncertain,T21,,,1H-Indazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3415,c1ccc2[nH]ncc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)",pKa1,13.8,25,"In aq.KOH, H_ scale",O7,Uncertain,Y2,,,1H-Indazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,KOH -serjeant3416,OCc1ccccc1,"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",pKa1,15.4,25,,KIN,Uncertain,M126,,,"methanol, phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Benzyl alcohol,serjeant,,A,, -serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.22,25,"pK of electronically excited singlet state calculated assuming -pk=10.28 in ground state","E1a, R4",Approximate,L66,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, -serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.333,25,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, -serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.32,25,C=0.0002,O5,Approximate,H32,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, -serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.29,25,C=0.0002,O5,Approximate,B77,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, -serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.1,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, -serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pK(excited),5.3,,"pK of electronically excited singlet state calculated assuming -pk=10.28 in ground state",FLU/O5,Very uncertain,B25,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,other,, -serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.15,30,"pK of electronically excited singlet state calculated assuming -pk=10.28 in ground state","E1a, R4",Approximate,L66,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, -serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.095,35,"pK of electronically excited singlet state calculated assuming -pk=10.28 in ground state","E1a, R4",Approximate,L66,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, -serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,9.99,45,"pK of electronically excited singlet state calculated assuming -pk=10.28 in ground state","E1a, R4",Approximate,L66,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, -serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,9.9,55,"pK of electronically excited singlet state calculated assuming -pk=10.28 in ground state","E1a, R4",Approximate,L66,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, -serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,9.82,65,"pK of electronically excited singlet state calculated assuming -pk=10.28 in ground state","E1a, R4",Approximate,L66,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, -serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,9.78,70,"pK of electronically excited singlet state calculated assuming -pk=10.28 in ground state","E1a, R4",Approximate,L66,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, -serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.655,5,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, -serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.566,10,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, -serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.488,15,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, -serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.409,20,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, -serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.268,30,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, -serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.169,38,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, -serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,10.098,25,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,A,, -serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,10.09,25,C=0.00004,O5,Approximate,B77,, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,A,, -serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,10.09,25,C=0.0002,O5,Approximate,H32,, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,A,, -serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,9.82,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,A,, -serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pK(excited),4.2,,"pK of electronically excited singlet state calculated assuming -pk=10.09 in ground state",FLU/O5,Very uncertain,B25,, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,other,, -serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,10.406,5,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,A,, -serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,10.34,10,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,A,, -serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,10.24,15,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,A,, -serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,10.165,20,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,A,, -serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,10.032,30,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,A,, -serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,9.936,38,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,A,, -serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.276,25,C=0.00005,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, -serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.26,25,C=0.00005,O5,Approximate,B77,,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, -serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.27,25,C=0.00017,O5,Approximate,H32,,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, -serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.1,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, -serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.02,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,M5,,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, -serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.3,20,C=0.005,E3bg,Approximate,D31,,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, -serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pK(excited),4.1,,"pk of electronically calculated excited singlet state, assuming pk=10.26 in ground state",FLU/O5,Very uncertain,B25,,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,other,, -serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.597,5,C=0.00005,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, -serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.501,10,C=0.00005,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, -serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.423,15,C=0.00005,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, -serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.349,20,C=0.00005,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, -serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.214,30,C=0.00005,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, -serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.118,38,C=0.00005,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, -serjeant3420,Cc1cccc(O)c1O,"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3",pKa1,9.51,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3420,Cc1cccc(O)c1O,"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3",pKa2,10.9,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3421,Cc1ccc(O)c(O)c1,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",pKa1,9.67,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3421,Cc1ccc(O)c(O)c1,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",pKa2,12.77,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), -serjeant3421,Cc1ccc(O)c(O)c1,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",pKa1,9.7,25,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,A1,,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3421,Cc1ccc(O)c(O)c1,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",pKa2,12.95,25,"I=0.1 (KCl), concentration constants",O5,Uncertain,A1,,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3421,Cc1ccc(O)c(O)c1,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",pKa1,9.44,,"I=0.1 (KCl), concentration constants",E and O,,H15,,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3421,Cc1ccc(O)c(O)c1,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",pKa2,11.9,,"I=0.1 (KCl), concentration constants",E and O,,H15,,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3422,Cc1c(O)cccc1O,"InChI=1S/C7H8O2/c1-5-6(8)3-2-4-7(5)9/h2-4,8-9H,1H3",pKa1,9.61,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3422,Cc1c(O)cccc1O,"InChI=1S/C7H8O2/c1-5-6(8)3-2-4-7(5)9/h2-4,8-9H,1H3",pKa2,11.98,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3423,Cc1ccc(O)cc1O,"InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3",pKa1,9.46,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3423,Cc1ccc(O)cc1O,"InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3",pKa2,11.42,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3424,Cc1cc(O)cc(O)c1,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3",pKa1,9.36,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3424,Cc1cc(O)cc(O)c1,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3",pKa2,11.66,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), -serjeant3424,Cc1cc(O)cc(O)c1,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3",pKa1,9.48,20,"C=0.02, mixed constants",E3bg,Approximate,M128,,,"1,3-Benzenediol, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3424,Cc1cc(O)cc(O)c1,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3",pKa2,11.2,20,"C=0.02, mixed constants",E3bg,Uncertain,M128,,,"1,3-Benzenediol, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), -serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa1,10.2,13.1,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa1,10.1,20.1,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa1,10.05,25.1,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa2,11.72,13.2,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa2,11.67,19.6,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa2,11.62,25.9,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa1,10.25,14,I=0.1(KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa2,11.85,14,I=0.1(KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa1,10.15,21,I=0.1(KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa2,11.75,21,I=0.1(KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa1,10.15,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa2,11.75,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3426,OCc1ccccc1O,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",pKa1,9.84,25,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3426,OCc1ccccc1O,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",pK(excited),2.9,,"pk of electronically excited singlet state, calculated assuming pk=9.92 in ground state",FLU/O5,Very uncertain,B25,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant3426,OCc1ccccc1O,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",pKa1,9.91,20,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3426,OCc1ccccc1O,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",pKa1,9.77,30,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3426,OCc1ccccc1O,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",pKa1,9.71,35,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3426,OCc1ccccc1O,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",pKa1,9.65,40,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3426,OCc1ccccc1O,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",pKa1,9.59,45,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3426,OCc1ccccc1O,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",pKa1,9.53,50,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3426,OCc1ccccc1O,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",pKa1,9.48,55,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3426,OCc1ccccc1O,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",pKa1,9.42,60,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3427,OCc1cccc(O)c1,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2",pKa1,3,,"pk of electronically excited singlet state, calculated assuming pk=9.83 in ground state",FLU/O5,Very uncertain,B25,,,"phenol, 3-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3428,OCc1ccc(O)cc1,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",pKa1,9.73,25,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3428,OCc1ccc(O)cc1,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",pK(excited),3,,"pK of the electronically excited singlet state -calculated assuming pk=9.82 in the ground state",FLU/O5,Very uncertain,B25,,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant3428,OCc1ccc(O)cc1,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",pKa1,9.79,20,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3428,OCc1ccc(O)cc1,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",pKa1,9.68,30,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3428,OCc1ccc(O)cc1,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",pKa1,9.63,35,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3428,OCc1ccc(O)cc1,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",pKa1,9.58,40,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3428,OCc1ccc(O)cc1,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",pKa1,9.53,45,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3428,OCc1ccc(O)cc1,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",pKa1,9.48,50,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3428,OCc1ccc(O)cc1,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",pKa1,9.43,55,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3428,OCc1ccc(O)cc1,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",pKa1,9.39,60,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3429,COc1ccccc1O,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",pKa1,9.98,25,"I=0.1(KCl), mixed constant -pk of electronically excited singlet state calcualted assuming pk=9.98 in ground state",O5,Approximate,B77,,,"phenol, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3429,COc1ccccc1O,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",pKa1,9.9,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3429,COc1ccccc1O,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",pKa1,9.85,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3429,COc1ccccc1O,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",pK(excited),5.2,25,"I=0.1(KCl), mixed constant -pk of electronically excited singlet state calcualted assuming pk=9.98 in ground state","FLU/O5, E3bg",Very uncertain,B25,,,"phenol, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.652,25,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.65,25,m=0.00026,O5,Approximate,B77,,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.5,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.62,25,"I=0.1(KCl), mixed constant",O5,Uncertain,W12,,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,10.2,25,"I=0.1(KCl), mixed constant",O5,Uncertain,W12,,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O -serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pK(excited),2.7,,"pK of electronically excited singlet state -calculated assuming pk=9.65 in ground state",FLU/O5,Very uncertain,B25,,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.936,5,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.858,10,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.784,15,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.716,20,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.593,30,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.537,35,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.486,40,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.438,45,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.393,50,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.352,55,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.313,60,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3431,COc1ccc(O)cc1,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,10.21,25,"pk of electronically excited singlet state, calculated assuming pk=10.20 in ground state",O5,Approximate,B77,,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3431,COc1ccc(O)cc1,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,10.13,10,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3431,COc1ccc(O)cc1,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,10,20,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3431,COc1ccc(O)cc1,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,9.89,30,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3431,COc1ccc(O)cc1,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,10.12,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3431,COc1ccc(O)cc1,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,10.05,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3431,COc1ccc(O)cc1,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,10.24,25,"I=0.1 (KCl), mixed constant",O5,Uncertain,W12,,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3431,COc1ccc(O)cc1,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,10.85,25,"I=0.1 (KCl), mixed constant",O5,Uncertain,W12,,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O -serjeant3431,COc1ccc(O)cc1,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pK(excited),4.7,,"pk of electronically excited singlet state, calculated assuming pk=10.20 in ground state",FLU/O5,Very uncertain,B25,,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant3432,COC(=O)C1=C(C(=O)O)CC1,"InChI=1S/C7H8O4/c1-11-7(10)5-3-2-4(5)6(8)9/h2-3H2,1H3,(H,8,9)",pKa1,3.19,25,C=0.005-0.009,E3bg,Approximate,M11,,,"1-Cyclobutene-1-carboxylic acid, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3433,O=C(O)C1=C(C(=O)O)CCC1,"InChI=1S/C7H8O4/c8-6(9)4-2-1-3-5(4)7(10)11/h1-3H2,(H,8,9)(H,10,11)",pKa1,1.64,25,C=0.005-0.09,E3bg,Approximate,M11,,,"1-Cyclopentene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3433,O=C(O)C1=C(C(=O)O)CCC1,"InChI=1S/C7H8O4/c8-6(9)4-2-1-3-5(4)7(10)11/h1-3H2,(H,8,9)(H,10,11)",pKa2,7.27,25,C=0.005-0.09,E3bg,Approximate,M11,,,"1-Cyclopentene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3433,O=C(O)C1=C(C(=O)O)CCC1,"InChI=1S/C7H8O4/c8-6(9)4-2-1-3-5(4)7(10)11/h1-3H2,(H,8,9)(H,10,11)",pKa1,3.36,20,C=0.001-0.002,E3bg,Uncertain,I4,,,"1-Cyclopentene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3433,O=C(O)C1=C(C(=O)O)CCC1,"InChI=1S/C7H8O4/c8-6(9)4-2-1-3-5(4)7(10)11/h1-3H2,(H,8,9)(H,10,11)",pKa2,7.18,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1-Cyclopentene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), -serjeant3434,O=C(O)C1=CCC(C(=O)O)C1,"InChI=1S/C7H8O4/c8-6(9)4-1-2-5(3-4)7(10)11/h1,5H,2-3H2,(H,8,9)(H,10,11)",pKa1,4.27,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1-Cyclopentene-1,4-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3434,O=C(O)C1=CCC(C(=O)O)C1,"InChI=1S/C7H8O4/c8-6(9)4-1-2-5(3-4)7(10)11/h1,5H,2-3H2,(H,8,9)(H,10,11)",pKa2,5.1,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1-Cyclopentene-1,4-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3435,O=C(O)C1=CCCC1C(=O)O,"InChI=1S/C7H8O4/c8-6(9)4-2-1-3-5(4)7(10)11/h2,5H,1,3H2,(H,8,9)(H,10,11)",pKa1,4.03,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1-Cyclopentene-1,5-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3435,O=C(O)C1=CCCC1C(=O)O,"InChI=1S/C7H8O4/c8-6(9)4-2-1-3-5(4)7(10)11/h2,5H,1,3H2,(H,8,9)(H,10,11)",pKa2,5.92,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1-Cyclopentene-1,5-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3436a,O=C1C[C@@H]([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C7H8O5/c8-3-1-4(6(9)10)5(2-3)7(11)12/h4-5H,1-2H2,(H,9,10)(H,11,12)/t4-,5+",pKa1,3.9,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3436a,O=C1C[C@@H]([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C7H8O5/c8-3-1-4(6(9)10)5(2-3)7(11)12/h4-5H,1-2H2,(H,9,10)(H,11,12)/t4-,5+",pKa2,5.6,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3436b,O=C1C[C@H]([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C7H8O5/c8-3-1-4(6(9)10)5(2-3)7(11)12/h4-5H,1-2H2,(H,9,10)(H,11,12)/t4-,5-/m1/s1",pKa1,3.59,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3436b,O=C1C[C@H]([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C7H8O5/c8-3-1-4(6(9)10)5(2-3)7(11)12/h4-5H,1-2H2,(H,9,10)(H,11,12)/t4-,5-/m1/s1",pKa2,5.34,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3437,Cc1ccccc1S,"InChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,6.64,26,,O5,Uncertain,D9,,,"benzenethiol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,26-27, -serjeant3438,Cc1cccc(S)c1,"InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,6.66,25,"m=0.0001, I<0.15",O5a,Reliable,D28,,,"benzenethiol, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3438,Cc1cccc(S)c1,"InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,6.58,25,"m=0.0001, I<0.15",O5,Approximate,D9,,,"benzenethiol, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3439,Cc1ccc(S)cc1,"InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,6.82,25,"m=0.0001, I<0.15",O5a,Reliable,D28,,,"benzenethiol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3439,Cc1ccc(S)cc1,"InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,6.5,35,I=1.0,O5,Approximate,F13,,,"benzenethiol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3439,Cc1ccc(S)cc1,"InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,6.52,23,I=1.0,O5,Approximate,D9,,,"benzenethiol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3440,SCc1ccccc1,"InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",pKa1,9.43,25,,O5,Approximate,K58,,,"methanethiol, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3441,O=C(O)C12CCC(C1)C2,"InChI=1S/C7H10O2/c8-6(9)7-2-1-5(3-7)4-7/h5H,1-4H2,(H,8,9)",pKa1,4.46,25,C=0.01,E3d,Approximate,"W27, W28",,,Bicyclo[2.1.1]hexane-1-carboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3442,O=CC1CCCCC1=O,"InChI=1S/C7H10O2/c8-5-6-3-1-2-4-7(6)9/h5-6H,1-4H2",pKa1,6.35,20,C=0.008,E3bg,Approximate,S42,,,"cyclohexanecarbaldehyde, 2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3443,CC1CCC=C(O)C1=O,"InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h4-5,8H,2-3H2,1H3",pKa1,11.23,20,60% enol form,E3bh,Approximate,S52,,,"2-Cyclohexen-1-one, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3444,CC(=O)C1CCCC1=O,"InChI=1S/C7H10O2/c1-5(8)6-3-2-4-7(6)9/h6H,2-4H2,1H3",pKa1,7.82,20,C=0.007-0.009,E3bg,Approximate,S42,,,"cyclopentanone, 2-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3445,CC1=C(C(=O)O)C1(C)C,"InChI=1S/C7H10O2/c1-4-5(6(8)9)7(4,2)3/h1-3H3,(H,8,9)",pKa1,3.7,,Conditions not stated,,Uncertain,C65,,,"cyclopropene-1-carboxylic acid, 2,3,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3446,CCCCC#CC(=O)O,"InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h2-4H2,1H3,(H,8,9)",pKa1,2.6,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,2-Heptynoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3447,C#CCCCCC(=O)O,"InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h1H,3-6H2,(H,8,9)",pKa1,4.57,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,6-Heptynoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3448,CC(C)(C)C#CC(=O)O,"InChI=1S/C7H10O2/c1-7(2,3)5-4-6(8)9/h1-3H3,(H,8,9)",pKa1,2.66,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2-Pentynoic acid, 4,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3449,O=C(O)CC1CCCC1=O,"InChI=1S/C7H10O3/c8-6-3-1-2-5(6)4-7(9)10/h5H,1-4H2,(H,9,10)",pKa1,4.58,20,C=0.001-0.002,E3bg,Approximate,I4,,,"acetic acid, 2-(2-oxocyclopentyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3450,O=C(O)CC1CCC(=O)C1,"InChI=1S/C7H10O3/c8-6-2-1-5(3-6)4-7(9)10/h5H,1-4H2,(H,9,10)",pKa1,4.64,20,C=0.001-0.002,E3bg,Approximate,I4,,,"acetic acid, 2-(3-oxocyclopentyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3451,O=C1CCC(C(=O)O)CC1,"InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)",pKa1,4.38,25,C=0.01,E3bg,Approximate,S69,Values in mixed solvents are also given,,"cyclohexanecarboxylic acid, 4-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3452,CCC(C(=O)O)=C(C)C(=O)O,"InChI=1S/C7H10O4/c1-3-5(7(10)11)4(2)6(8)9/h3H2,1-2H3,(H,8,9)(H,10,11)",pKa1,3.2,20,pk1 was corrected for the acid-anhydride equilibrium,E3bg,Uncertain,E1,,,"butenedioic acid, 2-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3452,CCC(C(=O)O)=C(C)C(=O)O,"InChI=1S/C7H10O4/c1-3-5(7(10)11)4(2)6(8)9/h3H2,1-2H3,(H,8,9)(H,10,11)",pKa2,6.1,20,pk1 was corrected for the acid-anhydride equilibrium,E3bg,Uncertain,E1,,,"butenedioic acid, 2-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3453a,[C@@H]1([C@H](CCC1)C(=O)O)C(=O)O,"InChI=1S/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5+",pKa1,4.42,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3453a,[C@@H]1([C@H](CCC1)C(=O)O)C(=O)O,"InChI=1S/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5+",pKa2,6.57,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3453b,[C@@H]1([C@@H](CCC1)C(=O)O)C(=O)O,"InChI=1S/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5-/m1/s1",pKa1,4.14,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), -serjeant3453b,[C@@H]1([C@@H](CCC1)C(=O)O)C(=O)O,"InChI=1S/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5-/m1/s1",pKa2,5.24,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), -serjeant3454a,CC1(C(=O)O)CC1(C)C(=O)O,"InChI=1S/C7H10O4/c1-6(4(8)9)3-7(6,2)5(10)11/h3H2,1-2H3,(H,8,9)(H,10,11)",pKa1,4.06,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic-acid, 1,2-dimethyl-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3454a,CC1(C(=O)O)CC1(C)C(=O)O,"InChI=1S/C7H10O4/c1-6(4(8)9)3-7(6,2)5(10)11/h3H2,1-2H3,(H,8,9)(H,10,11)",pKa2,6.56,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic-acid, 1,2-dimethyl-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3455,CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O,"InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+",pKa1,2.61,10.3,"I=0.111, mixed constants",E3bg,Approximate,H20,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,cis-Caronic acid,serjeant,,A,, -serjeant3455,CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O,"InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+",pKa2,8.17,10.3,"I=0.111, mixed constants",E3bg,Approximate,H20,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,cis-Caronic acid,serjeant,,A,, -serjeant3455,CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O,"InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+",pKa1,2.3,25,I=0.115,E3bg,Approximate,H20,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,cis-Caronic acid,serjeant,,A,, -serjeant3455,CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O,"InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+",pKa2,8.01,25,I=0.115,E3bg,Approximate,H20,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,cis-Caronic acid,serjeant,,A,, -serjeant3455,CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O,"InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+",pKa1,2.38,25,I=0.115,E3bg,Approximate,H21,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,cis-Caronic acid,serjeant,,A,, -serjeant3455,CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O,"InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+",pKa2,8.25,25,I=0.115,E3bg,Approximate,H21,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,cis-Caronic acid,serjeant,,A,, -serjeant3455,CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O,"InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+",pKa1,3.04,25,I=0.115,E3bg,Approximate,H21,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,cis-Caronic acid,serjeant,,A,25 (assumed),D2O -serjeant3455,CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O,"InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+",pKa2,8.57,25,I=0.115,E3bg,Approximate,H21,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,cis-Caronic acid,serjeant,,A,25 (assumed),D2O -serjeant3460,O=C(O)CCC1CCOC1=O,"InChI=1S/C7H10O4/c8-6(9)2-1-5-3-4-11-7(5)10/h5H,1-4H2,(H,8,9)",pKa1,4.55,20,C=0.001-0.002,E3bg,Approximate,I4,,,"propanoic acid, 3-(2-oxo-3-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3461,O=C(O)C1CCCCC1,"InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)",pKa1,4.89,25,C=0.01,E3d,Approximate,W27,,,Cyclohexanecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3461,O=C(O)C1CCCCC1,"InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)",pKa1,4.9,25,C=0.01,E3bg,Approximate,S69,Values in mixed solvents are also given,,Cyclohexanecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3462,CCCC(=O)CC(C)=O,"InChI=1S/C7H12O2/c1-3-4-7(9)5-6(2)8/h3-5H2,1-2H3",pKa1,9.43,5,"C=0.0005, 0.5-1.0% ethanol. Apparent for keto-enol mixture",O5,Approximate,C4,Thermodynamic quantities for the keto and enol forms are derived from the results,,"2,4-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,0.5-1.0% ethanol. -serjeant3462,CCCC(=O)CC(C)=O,"InChI=1S/C7H12O2/c1-3-4-7(9)5-6(2)8/h3-5H2,1-2H3",pKa1,9.23,25,"C=0.0005, 0.5-1.0% ethanol. Apparent for keto-enol mixture",,,C5,,,"2,4-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,0.5-1.0% ethanol. -serjeant3462,CCCC(=O)CC(C)=O,"InChI=1S/C7H12O2/c1-3-4-7(9)5-6(2)8/h3-5H2,1-2H3",pKa1,9.14,45,"C=0.0005, 0.5-1.0% ethanol. Apparent for keto-enol mixture",,,C4,Thermodynamic quantities for the keto and enol forms are derived from the results,,"2,4-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,0.5-1.0% ethanol. -serjeant3462,CCCC(=O)CC(C)=O,"InChI=1S/C7H12O2/c1-3-4-7(9)5-6(2)8/h3-5H2,1-2H3",pKa1(enol),8.43,25,Calculated using absorbance data,,Uncertain,C5,,,"2,4-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3462,CCCC(=O)CC(C)=O,"InChI=1S/C7H12O2/c1-3-4-7(9)5-6(2)8/h3-5H2,1-2H3",pKa1(keto),9.15,25,Calculated using absorbance data,,Uncertain,C5,,,"2,4-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3463,CCC(=O)CC(=O)CC,"InChI=1S/C7H12O2/c1-3-6(8)5-7(9)4-2/h3-5H2,1-2H3",pKa1,9.55,20,"C=0.00002, I=0.1(NaClO4), mixed constant",O5,Approximate,K49,,,"3,5-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3463,CCC(=O)CC(=O)CC,"InChI=1S/C7H12O2/c1-3-6(8)5-7(9)4-2/h3-5H2,1-2H3",pKa1,9.83,20,C=0.01,E3bg and O5,Approximate,R52,,,"3,5-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3464a,C(\C=C/CCCC)(=O)O,"InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5-",pKa1,4.12,25,,E3bg,Approximate,M10,,,2-Heptenoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3464b,C(\C=C\CCCC)(=O)O,"InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+",pKa1,4.88,25,,E3bg,Approximate,M10,,,2-Heptenoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3465,CC(=O)CC(=O)C(C)C,"InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3",pKa1,9.42,20,C=0.01,E3bg and O5,Approximate,R52,,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3465,CC(=O)CC(=O)C(C)C,"InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3",pKa1,9.46,22,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3465,CC(=O)CC(=O)C(C)C,"InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3",pKa1,9.43,25,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3465,CC(=O)CC(=O)C(C)C,"InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3",pKa1,9.4,35,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3465,CC(=O)CC(=O)C(C)C,"InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3",pKa1,9.33,45,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3465,CC(=O)CC(=O)C(C)C,"InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3",pKa1,9.57,5,"C=0.005, 0.5-1.0% ethanol. Apparent pK for keto-enol mixture. Thermodynamic quantities for the keto and enol forms are -derived from the results",O5,Approximate,C4,,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,0.5-1.0% ethanol. -serjeant3465,CC(=O)CC(=O)C(C)C,"InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3",pKa1,9.4,25,"C=0.005, 0.5-1.0% ethanol. Apparent pK for keto-enol mixture. Thermodynamic quantities for the keto and enol forms are -derived from the results",,,C5,,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,0.5-1.0% ethanol. -serjeant3465,CC(=O)CC(=O)C(C)C,"InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3",pKa1,9.33,45,"C=0.005, 0.5-1.0% ethanol. Apparent pK for keto-enol mixture. Thermodynamic quantities for the keto and enol forms are -derived from the results",,,C4,,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,0.5-1.0% ethanol. -serjeant3465,CC(=O)CC(=O)C(C)C,"InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3",pKa1(enol),8.66,25,Calculated from absorbance data,,Uncertain,C5,,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3465,CC(=O)CC(=O)C(C)C,"InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3",pKa1(keto),9.31,25,Calculated from absorbance data,,Uncertain,C5,,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3466,C=C(CCCC)C(=O)O,"InChI=1S/C7H12O2/c1-3-4-5-6(2)7(8)9/h2-5H2,1H3,(H,8,9)",pKa1,4.8,,Conditions not stated,E3bg,Uncertain,C21,,,"hexanoic acid, 2-methylene-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3467b,CCC/C=C(\C)C(=O)O,"InChI=1S/C7H12O2/c1-3-4-5-6(2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+",pKa1,5.13,,Conditions not stated,E3bg,Uncertain,C21,,,"2-Hexenoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3467a,CCC/C=C(\C)C(=O)O,"InChI=1S/C7H12O2/c1-3-4-5-6(2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+",pKa1,4.44,,Conditions not stated,E3bg,Uncertain,C21,,,"2-Hexenoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3468,CCC(C(C)=O)C(C)=O,"InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3",pKa1,11.41,15,C=0.01,E3bg,Approximate,L3a,,,"2,4-Pentanedione, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3468,CCC(C(C)=O)C(C)=O,"InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3",pKa1,11.34,25,Thermodynamic quantities are derived from these results,E3bg,Approximate,L3a,,,"2,4-Pentanedione, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3468,CCC(C(C)=O)C(C)=O,"InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3",pKa1,11.28,35,Thermodynamic quantities are derived from these results,E3bg,Approximate,L3a,,,"2,4-Pentanedione, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3468,CCC(C(C)=O)C(C)=O,"InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3",pKa1,11.25,45,Thermodynamic quantities are derived from these results,E3bg,Approximate,L3a,,,"2,4-Pentanedione, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3468,CCC(C(C)=O)C(C)=O,"InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3",pKa1,11.33,20,C=0.01,E3bg and O5,Approximate,R52,,,"2,4-Pentanedione, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3469,O=C(O)C1(O)CCCCC1,"InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)",pKa1,4.159,25,,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3469,O=C(O)C1(O)CCCCC1,"InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)",pKa1,4.051,25,I=2.00,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3469,O=C(O)C1(O)CCCCC1,"InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)",pKa1,3.932,25,I=1.00,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3469,O=C(O)C1(O)CCCCC1,"InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)",pKa1,3.91,25,I=0.50,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3469,O=C(O)C1(O)CCCCC1,"InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)",pKa1,3.939,25,I=0.20,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3469,O=C(O)C1(O)CCCCC1,"InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)",pKa1,3.979,25,I=0.10,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3469,O=C(O)C1(O)CCCCC1,"InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)",pKa1,4.013,25,I=0.05,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3469,O=C(O)C1(O)CCCCC1,"InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)",pKa1,4.059,25,I=0.02,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3469,O=C(O)C1(O)CCCCC1,"InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)",pKa1,4.081,25,I=0.01,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3470,O=C(O)C1CCCCC1O,"InChI=1S/C7H12O3/c8-6-4-2-1-3-5(6)7(9)10/h5-6,8H,1-4H2,(H,9,10)",pKa1,4,25,"I=1.0(NaClO4), concentration constant",E3bg,Approximate,S30,,,"cyclohexanecarboxylic acid, 2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3471b,O[C@@H]1CC[C@H](CC1)C(=O)O,"InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6-",pKa1,4.69,25,C=0.01,E3bg,Approximate,S69,Values in mixed solvents are also given,,"cyclohexanecarboxylic acid, 4-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3472,CCOC(=O)C(C)C(C)=O,"InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3",pKa1,12.42,25.7,,O5,Uncertain,R53,,,Ethyl 2-methyl-3-oxobutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3473,CCOC(=O)CC(=O)CC,"InChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3",pKa1,11.07,25.7,,O5,Uncertain,R53,,,Ethyl 3-oxopentanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3474,CCOC(=O)C(CC)C(=O)O,"InChI=1S/C7H12O4/c1-3-5(6(8)9)7(10)11-4-2/h5H,3-4H2,1-2H3,(H,8,9)",pKa1,3.43,25,,E3bg,Approximate,G23,,,"butanoic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3474,CCOC(=O)C(CC)C(=O)O,"InChI=1S/C7H12O4/c1-3-5(6(8)9)7(10)11-4-2/h5H,3-4H2,1-2H3,(H,8,9)",pKa1,3.9,25,,E3bg,Approximate,G23,,,"butanoic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,D2O -serjeant3475,CCOC(=O)CC(=O)OCC,"InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3",pKa1,12.9,,,KIN,Uncertain,B47,,,Diethyl propanedioate,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Diethyl malonate,serjeant,,A,, -serjeant3476,O=C(O)CCCCCC(=O)O,"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa1,4.46,25,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,Heptanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pimelic acid,serjeant,,A,, -serjeant3476,O=C(O)CCCCCC(=O)O,"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa2,5.58,25,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,Heptanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pimelic acid,serjeant,,A,, -serjeant3476,O=C(O)CCCCCC(=O)O,"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa1,4.51,25,I=0.1(KNO3),E3bg,,N32,,,Heptanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pimelic acid,serjeant,,A,, -serjeant3476,O=C(O)CCCCCC(=O)O,"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa2,5.51,25,I=0.1(KNO3),E3bg,,N32,,,Heptanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pimelic acid,serjeant,,A,, -serjeant3477,CC(C)(CC(=O)O)CC(=O)O,"InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,3.85,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3477,CC(C)(CC(=O)O)CC(=O)O,"InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,6.45,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3477,CC(C)(CC(=O)O)CC(=O)O,"InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,3.73,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,"pentanedioic acid, 3,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3477,CC(C)(CC(=O)O)CC(=O)O,"InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,6.71,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,"pentanedioic acid, 3,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3478,CC(C)(C)C(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-7(2,3)4(5(8)9)6(10)11/h4H,1-3H3,(H,8,9)(H,10,11)",pKa1,2.92,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3478,CC(C)(C)C(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-7(2,3)4(5(8)9)6(10)11/h4H,1-3H3,(H,8,9)(H,10,11)",pKa2,7.04,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.151,25,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.417,25,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,1.96,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,P78,, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,6.98,25,pk2 is extrapolated value at C=0,E3bg,Approximate,P78,, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.15,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.05,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.21,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,G23,, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.33,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,G23,, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.7,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,G23,, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.74,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,G23,, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.123,5,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.129,10,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.136,15,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.144,20,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.16,30,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.172,35,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.187,40,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.207,45,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.401,5,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.4,10,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.401,15,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.408,20,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.428,30,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.441,35,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.458,40,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.472,45,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3480,CCOC(=O)C(C)(C)C(=O)O,"InChI=1S/C7H12O4/c1-4-11-6(10)7(2,3)5(8)9/h4H2,1-3H3,(H,8,9)",pKa1,3.49,25,mixed constant,E3bg,Uncertain,L33,,,"propanoic acid, 2-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3480,CCOC(=O)C(C)(C)C(=O)O,"InChI=1S/C7H12O4/c1-4-11-6(10)7(2,3)5(8)9/h4H2,1-3H3,(H,8,9)",pKa1,3.55,37,mixed constant,E3bg,Uncertain,L33,,,"propanoic acid, 2-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3481,O=C(O)C1CC(O)C(O)C(O)C1,"InChI=1S/C7H12O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3-6,8-10H,1-2H2,(H,11,12)",pKa1,4.39,25,C=0.0025,E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Dihydroshikimic acid,serjeant,,A,, -serjeant3481,O=C(O)C1CC(O)C(O)C(O)C1,"InChI=1S/C7H12O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3-6,8-10H,1-2H2,(H,11,12)",pKa1,4.25,25,I=0.05(KNO3),E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Dihydroshikimic acid,serjeant,,A,25 (assumed), -serjeant3482,CC(OC(C)(C)C(=O)O)C(=O)O,"InChI=1S/C7H12O5/c1-4(5(8)9)12-7(2,3)6(10)11/h4H,1-3H3,(H,8,9)(H,10,11)",pKa1,3.32,25,C<0.001,E3bg,Uncertain,S93,,,"3-Oxapentanedioic acid, 2,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, -serjeant3483,CCCCC(O)(C(=O)O)C(=O)O,"InChI=1S/C7H12O5/c1-2-3-4-7(12,5(8)9)6(10)11/h12H,2-4H2,1H3,(H,8,9)(H,10,11)",pKa1,2.59,,,,,G37,,,"propanedioic acid, 2-butyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3483,CCCCC(O)(C(=O)O)C(=O)O,"InChI=1S/C7H12O5/c1-2-3-4-7(12,5(8)9)6(10)11/h12H,2-4H2,1H3,(H,8,9)(H,10,11)",pKa2,4.75,,,,,G37,,,"propanedioic acid, 2-butyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3484,O=C(O)C1(O)CC(O)C(O)C(O)C1,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)",pKa1,3.58,25,C=0.0025,E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-",['manual_inconsistent'],1,Quinic acid,serjeant,,A,, -serjeant3484,O=C(O)C1(O)CC(O)C(O)C(O)C1,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)",pKa1,3.5,25,I=0.05(KNO3),E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-",['manual_inconsistent'],1,Quinic acid,serjeant,,A,25 (assumed), -serjeant3485,CCCCCCC(=O)O,"InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)",pKa1,4.794,10,,E3bg,Approximate,C54,,,Heptanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3485,CCCCCCC(=O)O,"InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)",pKa1,4.88,40,,E3bg,Approximate,C54,,,Heptanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3485,CCCCCCC(=O)O,"InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)",pKa1,4.8,25,,E3bg,Uncertain,C57,,,Heptanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3486,CCCCC(C)C(=O)O,"InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)",pKa1,5.04,not_stated,I=0.01(KCl),E3bg,Uncertain,C21,,,"hexanoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3487,CCCC(C)(C)C(=O)O,"InChI=1S/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)",pKa1,5.021,10,,E3bg,Approximate,C54,,,"pentanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3487,CCCC(C)(C)C(=O)O,"InChI=1S/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)",pKa1,4.969,25,,E3bg,Approximate,C54,,,"pentanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3487,CCCC(C)(C)C(=O)O,"InChI=1S/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)",pKa1,5.088,40,,E3bg,Approximate,C54,,,"pentanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3488,O=C(O)c1c(F)c(F)c(F)c(F)c1F,"InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)",pKa1,1.75,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, pentafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3489,O=C(O)c1c(F)c(F)cc(F)c1F,"InChI=1S/C7H2F4O2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,(H,12,13)",pKa1,1.87,25,Low solubility. Estimated from Hammett sigma constants,,,R56,,,"benzoic acid, 2,3,5,6-tetrafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3490,O=C(O)c1c(F)c(F)c(O)c(F)c1F,"InChI=1S/C7H2F4O3/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H,(H,13,14)",pKa1,2.27,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 2,3,5,6-tetrafluoro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3490,O=C(O)c1c(F)c(F)c(O)c(F)c1F,"InChI=1S/C7H2F4O3/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H,(H,13,14)",pKa2,5.17,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 2,3,5,6-tetrafluoro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3491,O=c1c(Br)cc(Br)cc(Br)c1O,"InChI=1S/C7H3Br3O2/c8-3-1-4(9)6(11)7(12)5(10)2-3/h1-2H,(H,11,12)",pKa1,4.27,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 3,5,7-tribromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3492,Nc1c(F)c(F)c(C(=O)O)c(F)c1F,"InChI=1S/C7H3F4NO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H2,(H,13,14)",pKa1(COOH),2.17,,"Low solubility. Estimated from OH -stretching frequencies",,Uncertain,R56,,,"benzoic acid, 4-amino-2,3,5,6-tetrafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3493,O=[N+]([O-])c1cc([N+](=O)[O-])c(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1,"InChI=1S/C7H3N5O10/c13-8(14)3-1-4(9(15)16)6(5(2-3)10(17)18)7(11(19)20)12(21)22/h1-2,7H",pKa1,-3.5,20,C=0.0001 (Ho in solutions),O6,Uncertain,T58,,,"methane, (2,4,6-trinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3494,O=Cc1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H",pKa1,4.25,25,C=0.0011,E3bg,Approximate,F18,,,"benzaldehyde, 3,5-dichloro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3495,O=C(O)c1cccc(Cl)c1Cl,"InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)",pKa1,2.67,22,C=0.001,E3bg,Approximate,M60,,,"benzoic acid, 2,3-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3496,O=C(O)c1ccc(Cl)cc1Cl,"InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)",pKa1,2.68,25,C=0.00016-0.00052,"C1, R1a, K1a, K2e",Reliable,D40,,,"benzoic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3496,O=C(O)c1ccc(Cl)cc1Cl,"InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)",pKa1,2.75,25,C=0.00005,O5,Approximate,D16,,,"benzoic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3496,O=C(O)c1ccc(Cl)cc1Cl,"InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)",pKa1,2.76,25,C=0.01,E3bg,Approximate,D16,,,"benzoic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3497,O=C(O)c1cc(Cl)ccc1Cl,"InChI=1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)",pKa1,2.466,25,C=0.00015-0.00018,"C1, R1a, K1a, K2e",Reliable,D40,,,"benzoic acid, 2,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3498,O=C(O)c1c(Cl)cccc1Cl,"InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)",pKa1,1.594,25,C=0.00039-0.0022,"C1, R1a, K1a, K2e",Reliable,D40,,,"benzoic acid, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3498,O=C(O)c1c(Cl)cccc1Cl,"InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)",pKa1,1.82,25,C=0.002,E3bg,Approximate,D16,,,"benzoic acid, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3499,O=C(O)c1ccc(Cl)c(Cl)c1,"InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)",pKa1,3.64,25,"C=0.00004, I=0.002-0.0005",O5,Approximate,D16,,,"benzoic acid, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3500,O=C(O)c1cc(Cl)cc(Cl)c1,"InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)",pKa1,3.54,22,C=0.0005,E3bg,Approximate,M60,,,"benzoic acid, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3501,O=c1ccc(Br)cc(Br)c1O,"InChI=1S/C7H4Br2O2/c8-4-1-2-6(10)7(11)5(9)3-4/h1-3H,(H,10,11)",pKa1,5.18,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3502,O=c1c(Br)cccc(Br)c1O,"InChI=1S/C7H4Br2O2/c8-4-2-1-3-5(9)7(11)6(4)10/h1-3H,(H,10,11)",pKa1,4.68,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 3,7-dibromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3503,N#Cc1cc([N+](=O)[O-])ccc1O,"InChI=1S/C7H4N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H",pKa1,4.1,30,I=0.1 (KCl),O5,Uncertain,C20,,,"benzenecarbonitrile, 2-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 2-cyano-4-nitro",serjeant,,A,, -serjeant3504,N#Cc1c(O)cccc1[N+](=O)[O-],"InChI=1S/C7H4N2O3/c8-4-5-6(9(11)12)2-1-3-7(5)10/h1-3,10H",pKa1,5.2,30,I=0.1(KCl),O5,Uncertain,C20,,,"benzenecarbonitrile, 2-hydroxy-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 2-cyano-3-nitro",serjeant,,A,, -serjeant3505,O=Cc1nc2c(=O)nc[nH]c2[nH]c1=O,"InChI=1S/C7H4N4O3/c12-1-3-6(13)11-5-4(10-3)7(14)9-2-8-5/h1-2H,(H2,8,9,11,13,14)",pKa1,5.93,20,C=0.01,E3bg,Approximate,A22,,,"6-Pteridinecarbaldehyde, 1,4,7,8-tetrahydro-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3505,O=Cc1nc2c(=O)nc[nH]c2[nH]c1=O,"InChI=1S/C7H4N4O3/c12-1-3-6(13)11-5-4(10-3)7(14)9-2-8-5/h1-2H,(H2,8,9,11,13,14)",pKa2,9.31,20,C=0.01,E3bg,Approximate,A22,,,"6-Pteridinecarbaldehyde, 1,4,7,8-tetrahydro-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3506,O=C(O)c1nc2cnc[nH]c-2nc1=O,"InChI=1S/C7H4N4O3/c12-6-4(7(13)14)10-3-1-8-2-9-5(3)11-6/h1-2H,(H,13,14)(H,8,9,11,12)",pKa1,1.5,20,C=0.0001 in 0.01M buffer,O5,Approximate,A39,,,"6-Pteridinecarboxylic acid, 1,7-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3506,O=C(O)c1nc2cnc[nH]c-2nc1=O,"InChI=1S/C7H4N4O3/c12-6-4(7(13)14)10-3-1-8-2-9-5(3)11-6/h1-2H,(H,13,14)(H,8,9,11,12)",pKa2,6.73,20,C=0.0001 in 0.01M buffer,O5,Approximate,A39,,,"6-Pteridinecarboxylic acid, 1,7-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3507,O=C(O)c1cc(Cl)cc(Cl)c1O,"InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.204,20,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dichloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3507,O=C(O)c1cc(Cl)cc(Cl)c1O,"InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.166,30,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dichloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3507,O=C(O)c1cc(Cl)cc(Cl)c1O,"InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.138,40,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dichloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3507,O=C(O)c1cc(Cl)cc(Cl)c1O,"InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.12,50,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dichloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3508,O=C(O)c1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)",pK(OH),5.97,25,"C=0.0012, mixed constant","E3bg,R3d",Approximate,F17,,,"benzoic acid, 3,5-dichloro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant3509,O=C(O)c1cc(Br)cc(Br)c1O,"InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.162,25,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3509,O=C(O)c1cc(Br)cc(Br)c1O,"InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.178,20,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3509,O=C(O)c1cc(Br)cc(Br)c1O,"InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.149,30,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3509,O=C(O)c1cc(Br)cc(Br)c1O,"InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.138,35,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3509,O=C(O)c1cc(Br)cc(Br)c1O,"InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.13,40,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3509,O=C(O)c1cc(Br)cc(Br)c1O,"InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.124,45,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3509,O=C(O)c1cc(Br)cc(Br)c1O,"InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.121,50,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3510,O=C(O)c1cc(I)cc(I)c1O,"InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.299,25,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3,5-diiodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3510,O=C(O)c1cc(I)cc(I)c1O,"InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.288,30,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3,5-diiodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3510,O=C(O)c1cc(I)cc(I)c1O,"InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.279,35,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3,5-diiodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3510,O=C(O)c1cc(I)cc(I)c1O,"InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.273,40,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3,5-diiodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3511,O=C(O)c1nc2c(=O)nc[nH]c2[nH]c1=O,"InChI=1S/C7H4N4O4/c12-5-2-4(8-1-9-5)11-6(13)3(10-2)7(14)15/h1H,(H,14,15)(H2,8,9,11,12,13)",pKa1,ca. 3,20,C=0.0013,E3bg,Uncertain,A22,,,"6-Pteridinecarboxylic acid, 1,4,7,8-tetrahydro-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3511,O=C(O)c1nc2c(=O)nc[nH]c2[nH]c1=O,"InChI=1S/C7H4N4O4/c12-5-2-4(8-1-9-5)11-6(13)3(10-2)7(14)15/h1H,(H,14,15)(H2,8,9,11,12,13)",pKa2,6.69,20,C=0.0013,E3bg,Approximate,A22,,,"6-Pteridinecarboxylic acid, 1,4,7,8-tetrahydro-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3511,O=C(O)c1nc2c(=O)nc[nH]c2[nH]c1=O,"InChI=1S/C7H4N4O4/c12-5-2-4(8-1-9-5)11-6(13)3(10-2)7(14)15/h1H,(H,14,15)(H2,8,9,11,12,13)",pKa3,10.05,20,C=0.0013,E3bg,Approximate,A22,,,"6-Pteridinecarboxylic acid, 1,4,7,8-tetrahydro-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3512,O=C(O)c1nc2[nH]cnc(=O)c2[nH]c1=O,"InChI=1S/C7H4N4O4/c12-5-2-4(8-1-9-5)10-3(7(14)15)6(13)11-2/h1H,(H,11,13)(H,14,15)(H,8,9,10,12)",pKa1,2.3,,Conditions not stated,E3bg,Uncertain,P48,,,"7-Pteridinecarboxylic acid, 1,4,5,6-tetrahydro-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3512,O=C(O)c1nc2[nH]cnc(=O)c2[nH]c1=O,"InChI=1S/C7H4N4O4/c12-5-2-4(8-1-9-5)10-3(7(14)15)6(13)11-2/h1H,(H,11,13)(H,14,15)(H,8,9,10,12)",pKa2,6.6,,Conditions not stated,E3bg,Uncertain,P48,,,"7-Pteridinecarboxylic acid, 1,4,5,6-tetrahydro-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3512,O=C(O)c1nc2[nH]cnc(=O)c2[nH]c1=O,"InChI=1S/C7H4N4O4/c12-5-2-4(8-1-9-5)10-3(7(14)15)6(13)11-2/h1H,(H,11,13)(H,14,15)(H,8,9,10,12)",pKa3,9.85,,Conditions not stated,E3bg,Uncertain,P48,,,"7-Pteridinecarboxylic acid, 1,4,5,6-tetrahydro-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3513,O=[N+]([O-])c1cc([N+](=O)[O-])c2cn[nH]c2c1O,"InChI=1S/C7H4N4O5/c12-7-5(11(15)16)1-4(10(13)14)3-2-8-9-6(3)7/h1-2,12H,(H,8,9)",pKa1,2.5,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazol-7-ol, 4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3514,O=C(O)c1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O,"InChI=1S/C7H4N4O5/c12-4-1-3(10-7(16)11-4)9-5(13)2(8-1)6(14)15/h(H,14,15)(H3,9,10,11,12,13,16)",pKa1,2,20,,E3bg,Uncertain,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3514,O=C(O)c1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O,"InChI=1S/C7H4N4O5/c12-4-1-3(10-7(16)11-4)9-5(13)2(8-1)6(14)15/h(H,14,15)(H3,9,10,11,12,13,16)",pKa2,5.98,20,,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3514,O=C(O)c1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O,"InChI=1S/C7H4N4O5/c12-4-1-3(10-7(16)11-4)9-5(13)2(8-1)6(14)15/h(H,14,15)(H3,9,10,11,12,13,16)",pKa3,9.9,20,,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3515,O=C(O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O,"InChI=1S/C7H4N4O5/c12-4-1-3(10-7(16)11-4)8-2(6(14)15)5(13)9-1/h(H,9,13)(H,14,15)(H2,8,10,11,12,16)",pKa1,1.7,20,,E3bg,Uncertain,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3515,O=C(O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O,"InChI=1S/C7H4N4O5/c12-4-1-3(10-7(16)11-4)8-2(6(14)15)5(13)9-1/h(H,9,13)(H,14,15)(H2,8,10,11,12,16)",pKa2,7.2,20,,E3bg,Approximate,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3515,O=C(O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O,"InChI=1S/C7H4N4O5/c12-4-1-3(10-7(16)11-4)8-2(6(14)15)5(13)9-1/h(H,9,13)(H,14,15)(H2,8,10,11,12,16)",pKa3,9.63,20,,E3bg,Approximate,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3516,O=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C7H4N2O6/c10-3-4-1-5(8(12)13)2-6(7(4)11)9(14)15/h1-3,11H",pKa1,2.27,25,C=0.0002,O5,Approximate,M19,,,"benzaldehyde, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3516,O=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C7H4N2O6/c10-3-4-1-5(8(12)13)2-6(7(4)11)9(14)15/h1-3,11H",pKa1,2.09,25,"I=0.1, mixed constant",O5,Approximate,M19,,,"benzaldehyde, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3517,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)",pKa1,2.6,10,C=0.001,O5,Approximate,G56,,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3517,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)",pKa1,2.73,20,C=0.001,O5,Approximate,G56,,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3517,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)",pKa1,2.85,30,Thermodynamic quantities are derived from these results,O5,Approximate,G56,,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3517,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)",pKa1,2.96,40,Thermodynamic quantities are derived from these results,O5,Approximate,G56,,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3517,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)",pKa1,3.07,50,Thermodynamic quantities are derived from these results,O5,Approximate,G56,,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3517,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)",pKa1,2.94,30.3,C=0.001,O5,Uncertain,G55,,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3518,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)",pKa2,7.4,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,B26,,,"benzoic acid, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3518,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)",pKa2,7.34,25,Value calculated from equation relating pK and T. Data given for 10-60 deg. C,O5,,G57,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3518,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)",pKa1,0.45,,Conditions not stated,,Uncertain,A9,,,"benzoic acid, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3518,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)",pKa2,7.6,,Conditions not stated,,Uncertain,A9,,,"benzoic acid, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3518,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)",pKa1,0.7,25,C=0.0016-0.0053,C1,Uncertain,B123,,,"benzoic acid, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3519,O=[N+]([O-])c1ccc(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1,"InChI=1S/C7H4N4O8/c12-8(13)4-1-2-5(6(3-4)9(14)15)7(10(16)17)11(18)19/h1-3,7H",pKa1,0.03,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2,4-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant3520,O=[N+]([O-])c1cccc([N+](=O)[O-])c1C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H4N4O8/c12-8(13)4-2-1-3-5(9(14)15)6(4)7(10(16)17)11(18)19/h1-3,7H",pKa1,-2.7,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant3521,N#Cc1ccccc1O,"InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H",pKa1,6.86,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are given,,"benzenecarbonitrile, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 2-cyano",serjeant,,A,, -serjeant3521,N#Cc1ccccc1O,"InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H",pKa1,6.9,30,I=0.1 (KCl),O5,Uncertain,C20,,,"benzenecarbonitrile, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 2-cyano",serjeant,,A,, -serjeant3522,N#Cc1cccc(O)c1,"InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H",pKa1,8.608,25,"m=0.00007, I=0.02-0.1",O5a,Reliable,F12,,,"benzenecarbonitrile, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,Phenol 3-cyano,serjeant,,A,, -serjeant3522,N#Cc1cccc(O)c1,"InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H",pKa1,8.57,25,"m=0.00007, I=0.02-0.1",O5,Approximate,K40,,,"benzenecarbonitrile, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,Phenol 3-cyano,serjeant,,A,, -serjeant3522,N#Cc1cccc(O)c1,"InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H",pKa1,8.34,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are given,,"benzenecarbonitrile, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,Phenol 3-cyano,serjeant,,A,, -serjeant3523,N#Cc1ccc(O)cc1,"InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H",pKa1,7.967,25,"m=0.00007, I=0.02-0.07",O5a,Reliable,F12,,,"benzenecarbonitrile, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,Phenol 4-cyano,serjeant,,A,, -serjeant3523,N#Cc1ccc(O)cc1,"InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H",pKa1,7.97,25,"m=0.00007, I=0.02-0.07",O5,Approximate,K40,,,"benzenecarbonitrile, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,Phenol 4-cyano,serjeant,,A,, -serjeant3523,N#Cc1ccc(O)cc1,"InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H",pKa1,7.85,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"benzenecarbonitrile, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,Phenol 4-cyano,serjeant,,A,, -serjeant3523,N#Cc1ccc(O)cc1,"InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H",pKa1,7.71,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are also given,,"benzenecarbonitrile, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,Phenol 4-cyano,serjeant,,A,, -serjeant3524,O=Cc1cccc(Cl)c1,InChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H,pKa1,13.92,25,"C=0.0001, 1% ethanol pK of hydrate","O7, R4",Approximate,B111,,,"benzaldehyde, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant3525,O=Cc1ccc(Cl)cc1,InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H,pKa1,14.44,25,"C=0.0001, in 1% ethanol pK of hydrate","O7, R4",Uncertain,B111,,,"benzaldehyde, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant3526,Oc1cccc(C(F)(F)F)c1,"InChI=1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H",pKa1,8.95,25,"I=0.0017 -Half-neutralised, p-nitrophenol used as calibration standard",E3d,Uncertain,L53,,,"phenol, 3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3527,Oc1ccc(C(F)(F)F)cc1,"InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H",pKa1,8.675,25,"I=0.0017 -Half-neutralised, p-nitrophenol used as calibration standard -Compound unstable; results extrapolated to zero time",E3d,Uncertain,L53,,,"phenol, 4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3528,O=c1[nH]c2ccccc2o1,"InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)",pKa1,8.9,23,I=0.5,O5,Uncertain,H59,,,Benzoxazol-2(3H)-one-,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3529,O=[N+]([O-])c1ccc2[nH]cnc2c1,"InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)",pKa1,10.84,25,C=0.0001,O5,Approximate,T21,,,"benzimidazole, 5-nitro-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3530,O=[N+]([O-])c1cccc2[nH]ncc12,"InChI=1S/C7H5N3O2/c11-10(12)7-3-1-2-6-5(7)4-8-9-6/h1-4H,(H,8,9)",pKa1,11.57,25,C=0.0001,O5,Approximate,T21,,,"1H-Indazole, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3531,O=[N+]([O-])c1ccc2[nH]ncc2c1,"InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)",pKa1,11.69,25,C=0.0001,O5,Approximate,T21,,,"1H-Indazole, 5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3532,O=[N+]([O-])c1ccc2cn[nH]c2c1,"InChI=1S/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)",pKa1,11.67,25,C=0.0001,O5,Approximate,T21,,,"1H-Indazole, 6-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3533,O=[N+]([O-])c1cccc2cn[nH]c12,"InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)",pKa1,12.48,25,C=0.0001,O5,Approximate,T21,,,"1H-Indazole, 7-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3534,O=Cc1ccc(O)cc1Cl,"InChI=1S/C7H5ClO2/c8-7-3-6(10)2-1-5(7)4-9/h1-4,10H",pKa1,6.6,25,"C=0.0001, I=0.1(NaClO4), concentration constant",O5,Approximate,P74,,,"benzaldehyde, 2-chloro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3535,O=Cc1c(O)cccc1Cl,"InChI=1S/C7H5ClO2/c8-6-2-1-3-7(10)5(6)4-9/h1-4,10H",pKa1,8.26,25,"C=0.0001, I=0.1(NaClO4), concentration constant",O5,Approximate,P74,,,"benzaldehyde, 2-chloro-6-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3536,O=Cc1cccc(Cl)c1O,"InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-9)7(6)10/h1-4,10H",pKa1,6.61,25,"C=0.0001, I=0.1(NaClO4), concentration constant",O5,Approximate,P74,,,"benzaldehyde, 3-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3537,O=Cc1cc(Cl)ccc1O,"InChI=1S/C7H5ClO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H",pKa1,7.41,25,"C=0.0001, I=0.1(NaClO4), concentration constant",O5,Approximate,P74,,,"benzaldehyde, 3-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3538,O=Cc1ccc(Cl)cc1O,"InChI=1S/C7H5ClO2/c8-6-2-1-5(4-9)7(10)3-6/h1-4,10H",pKa1,7.18,25,"C=0.0001, I=0.1(NaClO4), concentration constant",O5,Approximate,P74,,,"benzaldehyde, 4-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3539,O=C(O)c1ccccc1Cl,"InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",pKa1,2.9,25,C=0.0006-0.0029,"C2, R1c",Reliable,M58,,,"benzoic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3539,O=C(O)c1ccccc1Cl,"InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",pKa1,3.03,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant3539,O=C(O)c1ccccc1Cl,"InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",pKa1,2.91,25,"C=0.001, 1% ethanol",O5,Uncertain,W12,,,"benzoic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant3539,O=C(O)c1ccccc1Cl,"InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",pKa1,3.38,25,"C=0.001, 1% ethanol",O5,Uncertain,W12,,,"benzoic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant3540,O=C(O)c1cccc(Cl)c1,"InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.839,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3540,O=C(O)c1cccc(Cl)c1,"InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.82,25,"C=0.0006, mixed constant",E3bg,Approximate,S115,,,"benzoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3541,O=C(O)c1ccc(Cl)cc1,"InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.988,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3542,O=c1ccc(Cl)ccc1O,"InChI=1S/C7H5ClO2/c8-5-1-3-6(9)7(10)4-2-5/h1-4H,(H,9,10)",pKa1,5.62,25,I=2.0,O5,Approximate,O13,,,"2,4,6-Cycloheptatrien-1-one, 5-chloro-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3543,O=C(O)c1ccccc1Br,"InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",pKa1,2.88,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant3544,O=C(O)c1cccc(Br)c1,"InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.813,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3545,O=C(O)c1ccc(Br)cc1,"InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.963,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3546,O=c1ccccc(Br)c1O,"InChI=1S/C7H5BrO2/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H,9,10)",pKa1,5.14,25,I=2.0,O5,Approximate,O15,,,"2,4,6-Cycloheptatrien-1-one, 3-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3546,O=c1ccccc(Br)c1O,"InChI=1S/C7H5BrO2/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H,9,10)",pKa1,5.96,25,I=2.0,E3bg,,Y15,,,"2,4,6-Cycloheptatrien-1-one, 3-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3547,O=c1cccc(Br)cc1O,"InChI=1S/C7H5BrO2/c8-5-2-1-3-6(9)7(10)4-5/h1-4H,(H,9,10)",pKa1,5.72,25,I=2.0,O5,Approximate,O16,,,"2,4,6-Cycloheptatrien-1-one, 4-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3548,O=c1ccc(Br)ccc1O,"InChI=1S/C7H5BrO2/c8-5-1-3-6(9)7(10)4-2-5/h1-4H,(H,9,10)",pKa1,5.54,25,I=2.0,O5,Approximate,O13,,,"2,4,6-Cycloheptatrien-1-one, 5-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3548,O=c1ccc(Br)ccc1O,"InChI=1S/C7H5BrO2/c8-5-1-3-6(9)7(10)4-2-5/h1-4H,(H,9,10)",pKa1,6.32,25,I=2.0,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 5-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3549,O=C(O)c1ccccc1I,"InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",pKa1,2.93,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant3550,O=C(O)c1ccc(I)cc1,"InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.997,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3550,O=C(O)c1ccc(I)cc1,"InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.93,25,C=0.0000176,O1,Approximate,R32,,,"benzoic acid, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3551,O=C(O)c1cccc(F)c1,"InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.862,25,,"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3551,O=C(O)c1cccc(F)c1,"InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.776,25,P=500 (bar),"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,500 (bar),A,, -serjeant3551,O=C(O)c1cccc(F)c1,"InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.694,25,P=1000 (bar),"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1000 (bar),A,, -serjeant3551,O=C(O)c1cccc(F)c1,"InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.62,25,P=1500 (bar),"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1500 (bar),A,, -serjeant3551,O=C(O)c1cccc(F)c1,"InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.546,25,P=2000 (bar),"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2000 (bar),A,, -serjeant3551,O=C(O)c1cccc(F)c1,"InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.477,25,P=2500 (bar),"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2500 (bar),A,, -serjeant3551,O=C(O)c1cccc(F)c1,"InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.412,25,P=3000 (bar),"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,3000 (bar),A,, -serjeant3552,O=C(O)c1ccc(F)cc1,"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,4.153,25,,"C2, R1a/b",Reliable,F18,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3552,O=C(O)c1ccc(F)cc1,"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,4.061,25,P=500 (bar),"C2, R1a/b",Reliable,F18,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,500 (bar),A,, -serjeant3552,O=C(O)c1ccc(F)cc1,"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.976,25,P=1000 (bar),"C2, R1a/b",Reliable,F18,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1000 (bar),A,, -serjeant3552,O=C(O)c1ccc(F)cc1,"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.9,25,P=1500 (bar),"C2, R1a/b",Reliable,F18,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1500 (bar),A,, -serjeant3552,O=C(O)c1ccc(F)cc1,"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.822,25,P=2000 (bar),"C2, R1a/b",Reliable,F18,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2000 (bar),A,, -serjeant3552,O=C(O)c1ccc(F)cc1,"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.753,25,P=2500 (bar),"C2, R1a/b",Reliable,F18,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2500 (bar),A,, -serjeant3552,O=C(O)c1ccc(F)cc1,"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.687,25,P=3000 (bar),"C2, R1a/b",Reliable,F18,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,3000 (bar),A,, -serjeant3553,O=Cc1cccc([N+](=O)[O-])c1,InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,pKa1,13.04,25,"C=0.0001, 1% ethanol (pk of hydrate)","O7, R4",Approximate,B111,,,"benzaldehyde, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant3554,O=Cc1ccc([N+](=O)[O-])cc1,InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,pKa1,12.79,25,"C=0.0001, 1% ethanol -(pK of hydrate)","O7, R4",Approximate,B111,,,"benzaldehyde, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,"1% ethanol -(pK" -serjeant3555,O=C(O)c1c(O)cccc1Cl,"InChI=1S/C7H5ClO3/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.63,25,C=0.0003-0.001,C1,Approximate,B123,,,"benzoic acid, 2-chloro-6-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3556,O=C(O)c1ccc(O)c(Cl)c1,"InChI=1S/C7H5ClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)",pK(OH),7.52,25,"C=0.0001-0.0002, I=0.1, mixed constant",O5,Approximate,S76,,,"benzoic acid, 3-chloro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant3557,O=C(O)c1cc(Cl)ccc1O,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.65,25,C=0.01,O5,Approximate,E24,,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3557,O=C(O)c1cc(Cl)ccc1O,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa2,13,25,C=0.01,O5,Uncertain,E24,,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3557,O=C(O)c1cc(Cl)ccc1O,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.8,25,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3557,O=C(O)c1cc(Cl)ccc1O,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa2,13.05,25,"I=0.1 (KCl), concentration constants",O5,Uncertain,A1,,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3557,O=C(O)c1cc(Cl)ccc1O,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.676,18,"I=0.1 (KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3557,O=C(O)c1cc(Cl)ccc1O,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.646,30,"I=0.1 (KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3557,O=C(O)c1cc(Cl)ccc1O,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.632,40,"I=0.1 (KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3557,O=C(O)c1cc(Cl)ccc1O,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.627,50,"I=0.1 (KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3557,O=C(O)c1cc(Cl)ccc1O,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.63,25,C=0.0003-0.0014,C1,Approximate,B123,,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3557,O=C(O)c1cc(Cl)ccc1O,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.7,25,"C=0.0003, I=0.01",O5,Approximate,D56,,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3558,O=C(OO)c1ccccc1Cl,"InChI=1S/C7H5ClO3/c8-6-4-2-1-3-5(6)7(9)11-10/h1-4,10H",pKa1,6.54,25,,,,K14,,,"peroxybenzoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3559,O=C(OO)c1cccc(Cl)c1,"InChI=1S/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H",pKa1,7.57,25,,,,K14,,,"peroxybenzoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3560,O=C(OO)c1ccc(Cl)cc1,"InChI=1S/C7H5ClO3/c8-6-3-1-5(2-4-6)7(9)11-10/h1-4,10H",pKa1,7.64,25,,,,K14,,,"peroxybenzoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3561,O=C(O)c1cccc(Br)c1O,"InChI=1S/C7H5BrO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.516,20,,"O5, R4",Approximate,G11,,,"benzoic acid, 3-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3561,O=C(O)c1cccc(Br)c1O,"InChI=1S/C7H5BrO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.487,30,,"O5, R4",Approximate,G11,,,"benzoic acid, 3-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3561,O=C(O)c1cccc(Br)c1O,"InChI=1S/C7H5BrO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.468,40,,"O5, R4",Approximate,G11,,,"benzoic acid, 3-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3561,O=C(O)c1cccc(Br)c1O,"InChI=1S/C7H5BrO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.459,50,,"O5, R4",Approximate,G11,,,"benzoic acid, 3-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.66,25,C=0.01,O5,Approximate,E24,,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa2,12.8,25,C=0.01,O5,Uncertain,E24,,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.75,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa2,12.85,25,"I=0.1(KCl), concentration constants",O5,Uncertain,A1,,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.627,25,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.61,25,"C=0.0003, I=0.01",O5,Approximate,D56,,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.61,25,C=0.0002-0.0013,C1,Approximate,B123,,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.638,20,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.615,30,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.602,40,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.6,45,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.598,50,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3563,O=C(O)c1ccc(Br)cc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.669,25,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3563,O=C(O)c1ccc(Br)cc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.678,20,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3563,O=C(O)c1ccc(Br)cc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.662,30,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3563,O=C(O)c1ccc(Br)cc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.659,35,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3563,O=C(O)c1ccc(Br)cc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.656,40,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3563,O=C(O)c1ccc(Br)cc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.656,45,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3564,O=C1OI(O)c2ccccc21,"InChI=1S/C7H5IO3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,10H",pKa1,7.35,23,Mixed constant,O5,Very uncertain,W42,,,"1,2-Benziodoxol-3(1H)-one, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,23+3, -serjeant3564,O=C1OI(O)c2ccccc21,"InChI=1S/C7H5IO3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,10H",pKaH1,-0.58,23,"In aq.H2SO4, Ho scale",O6,Uncertain,W42,,,"1,2-Benziodoxol-3(1H)-one, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,23+3 (assumed),H2SO4 -serjeant3564,O=C1OI(O)c2ccccc21,"InChI=1S/C7H5IO3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,10H",pKaH2,-5.75,23,"In aq.H2SO4, Ho scale",O6,Uncertain,W42,,,"1,2-Benziodoxol-3(1H)-one, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,23+3 (assumed),H2SO4 -serjeant3565,O=C(O)c1cccc(I)c1O,"InChI=1S/C7H5IO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.52,25,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3565,O=C(O)c1cccc(I)c1O,"InChI=1S/C7H5IO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.536,20,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3565,O=C(O)c1cccc(I)c1O,"InChI=1S/C7H5IO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.507,30,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3565,O=C(O)c1cccc(I)c1O,"InChI=1S/C7H5IO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.496,35,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3565,O=C(O)c1cccc(I)c1O,"InChI=1S/C7H5IO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.488,40,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3565,O=C(O)c1cccc(I)c1O,"InChI=1S/C7H5IO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.482,45,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3566,O=C(O)c1ccc(I)cc1O,"InChI=1S/C7H5IO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.75,25,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3566,O=C(O)c1ccc(I)cc1O,"InChI=1S/C7H5IO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.761,20,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3566,O=C(O)c1ccc(I)cc1O,"InChI=1S/C7H5IO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.742,30,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3566,O=C(O)c1ccc(I)cc1O,"InChI=1S/C7H5IO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.736,35,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3566,O=C(O)c1ccc(I)cc1O,"InChI=1S/C7H5IO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.733,40,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3566,O=C(O)c1ccc(I)cc1O,"InChI=1S/C7H5IO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.732,45,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3567,O=C(O)c1cc(I)ccc1O,"InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.619,25,"C=0.0003, I=0.01","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3567,O=C(O)c1cc(I)ccc1O,"InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.7,25,"C=0.0003, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3567,O=C(O)c1cc(I)ccc1O,"InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.632,20,"C=0.0003, I=0.01","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3567,O=C(O)c1cc(I)ccc1O,"InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.608,30,"C=0.0003, I=0.01","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3567,O=C(O)c1cc(I)ccc1O,"InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.6,35,"C=0.0003, I=0.01","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3567,O=C(O)c1cc(I)ccc1O,"InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.594,40,"C=0.0003, I=0.01","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3567,O=C(O)c1cc(I)ccc1O,"InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.591,45,"C=0.0003, I=0.01","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3568,O=C(OO)c1ccccc1F,"InChI=1S/C7H5FO3/c8-6-4-2-1-3-5(6)7(9)11-10/h1-4,10H",pKa1,6.77,,,E,,K15,,,"peroxybenzoic acid, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3569,O=C(OO)c1cccc(F)c1,"InChI=1S/C7H5FO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H",pKa1,7.57,,,E,,K15,,,"peroxybenzoic acid, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3570,O=C(OO)c1ccc(F)cc1,"InChI=1S/C7H5FO3/c8-6-3-1-5(2-4-6)7(9)11-10/h1-4,10H",pKa1,7.76,,,E,,K15,,,"peroxybenzoic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3571,O=Cc1cccc([N+](=O)[O-])c1O,"InChI=1S/C7H5NO4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H",pKa1,5.41,25,"C=0.0002, I=0.1",O5,Approximate,M19,,,"benzaldehyde, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3571,O=Cc1cccc([N+](=O)[O-])c1O,"InChI=1S/C7H5NO4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H",pKa1,5.21,25,"I=0.1, mixed constant",O5,Approximate,M19,,,"benzaldehyde, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3572,O=Cc1cc([N+](=O)[O-])ccc1O,"InChI=1S/C7H5NO4/c9-4-5-3-6(8(11)12)1-2-7(5)10/h1-4,10H",pKa1,5.51,25,"C=0.0002, I=0.1",O5,Approximate,M19,,,"benzaldehyde, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3572,O=Cc1cc([N+](=O)[O-])ccc1O,"InChI=1S/C7H5NO4/c9-4-5-3-6(8(11)12)1-2-7(5)10/h1-4,10H",pKa1,5.42,25,"I=0.1, mixed constant",O5,Approximate,M19,,,"benzaldehyde, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3573,O=Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H5NO4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H",pKa1,6,25,"C=0.00001-0.0001, I=0.1, mixed constant",O5,Approximate,H11,,,"benzaldehyde, 3-hydroxy-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3574,O=C(O)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)",pKa1,2.47,20,C=0.001 (1% ethanol),E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,(1% ethanol) -serjeant3574,O=C(O)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)",pKa1,2.21,25,C=0.001-0.01,"C2, R1a/b",Approximate,C61,,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3574,O=C(O)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)",pKa1,2.17,25,C=0.001-0.01,O5,Uncertain,W12,,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3574,O=C(O)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)",pKa1,2.6,25,C=0.001-0.01,O5,Uncertain,W12,,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O -serjeant3574,O=C(O)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)",pKa1,2.02,25,"C=0.001-0.01 -P=1010 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1010 (atm),A,, -serjeant3574,O=C(O)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)",pKa1,1.87,25,"C=0.001-0.01 -P=2010 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2010 (atm),A,, -serjeant3574,O=C(O)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)",pKa1,1.78,25,"C=0.001-0.01 -P=2780 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2780 (atm),A,, -serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.462,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.473,25,Value calculated from thermodynamic data given in the reference,"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.51,25,C=0.0005-0.0098,"C2, R1a/b",Approximate,C61,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.397,25,"Value calculated from thermodynamic data given in the reference -P=500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,500 (bar),A,, -serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.328,25,"Value calculated from thermodynamic data given in the reference -P=1000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1000 (bar),A,, -serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.258,25,"Value calculated from thermodynamic data given in the reference -P=1500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1500 (bar),A,, -serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.192,25,"Value calculated from thermodynamic data given in the reference -P=2000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2000 (bar),A,, -serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.13,25,"Value calculated from thermodynamic data given in the reference -P=2500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2500 (bar),A,, -serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.07,25,"Value calculated from thermodynamic data given in the reference -P=3000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,3000 (bar),A,, -serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.35,25,"C=0.0005-0.0098 -P=1010 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1010 (atm),A,, -serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.22,25,"C=0.0005-0.0098 -P=2010 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2010 (atm),A,, -serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.13,25,"C=0.0005-0.0098 -P=2780 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2780 (atm),A,, -serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.426,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.422,25,Value calculated from thermodynamic data given in the reference,"C2, R1a/b",Approximate,F18,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.48,25,C=0.0005-0.01,"C2, R1a/b",Approximate,C61,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.347,25,"Value calculated from thermodynamic data given in the reference -P=500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,500 (bar),A,, -serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.275,25,"Value calculated from thermodynamic data given in the reference -P=1000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1000 (bar),A,, -serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.209,25,"Value calculated from thermodynamic data given in the reference -P=1500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1500 (bar),A,, -serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.142,25,"Value calculated from thermodynamic data given in the reference -P=2000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2000 (bar),A,, -serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.081,25,"Value calculated from thermodynamic data given in the reference -P=2500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2500 (bar),A,, -serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.022,25,"Value calculated from thermodynamic data given in the reference -P=3000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,3000 (bar),A,, -serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.32,25,"C=0.0005-0.01 -P=1010 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1010 (atm),A,, -serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.2,25,"C=0.0005-0.01 -P=2010 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2010 (atm),A,, -serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.09,25,"C=0.0005-0.01 -P=2780 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2780 (atm),A,, -serjeant3577,O=c1ccc([N+](=O)[O-])ccc1O,"InChI=1S/C7H5NO4/c9-6-3-1-5(8(11)12)2-4-7(6)10/h1-4H,(H,9,10)",pKa1,3.21,25,I=0.1,O5,,O10,,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3577,O=c1ccc([N+](=O)[O-])ccc1O,"InChI=1S/C7H5NO4/c9-6-3-1-5(8(11)12)2-4-7(6)10/h1-4H,(H,9,10)",pKa1,2.64,25,I=2.0,O5,Approximate,O13,,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3578,O=C(O)c1cccnc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKaH1,2.43,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,"2,3-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinolinic acid,serjeant,,AH,, -serjeant3578,O=C(O)c1cccnc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,4.78,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,"2,3-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinolinic acid,serjeant,,A,, -serjeant3578,O=C(O)c1cccnc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKaH1,2.36,25,"I=0.1(KNO3), mixed constants",E3bg,Approximate,Y11,,,"2,3-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinolinic acid,serjeant,,AH,, -serjeant3578,O=C(O)c1cccnc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,4.72,25,"I=0.1(KNO3), mixed constants",E3bg,Approximate,Y11,,,"2,3-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinolinic acid,serjeant,,A,, -serjeant3579,O=C(O)c1ccnc(C(=O)O)c1,"InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,2.23,25,I=0.1(KNO3),E3bg,Approximate,Y11,,,"2,4-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Lutidinic acid,serjeant,,A,, -serjeant3579,O=C(O)c1ccnc(C(=O)O)c1,"InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa2,4.79,25,I=0.1(KNO3),E3bg,Approximate,Y11,,,"2,4-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Lutidinic acid,serjeant,,A,, -serjeant3581,O=C(O)c1cccc(C(=O)O)n1,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKaH1,2.16,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Dipicolinio acid,serjeant,,AH,, -serjeant3581,O=C(O)c1cccc(C(=O)O)n1,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,4.76,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Dipicolinio acid,serjeant,,A,, -serjeant3581,O=C(O)c1cccc(C(=O)O)n1,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKaH1,2.24,25,I=0.1,E3bg,Approximate,B62,,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Dipicolinio acid,serjeant,,AH,, -serjeant3581,O=C(O)c1cccc(C(=O)O)n1,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,4.67,25,I=0.1,E3bg,Approximate,B62,,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Dipicolinio acid,serjeant,,A,, -serjeant3581,O=C(O)c1cccc(C(=O)O)n1,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKaH1,2.09,25,"I=0.5(NaClO4), concentration constants",E3bg,Approximate,N13,,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Dipicolinio acid,serjeant,,AH,, -serjeant3581,O=C(O)c1cccc(C(=O)O)n1,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,4.53,25,"I=0.5(NaClO4), concentration constants",E3bg,Approximate,N13,,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Dipicolinio acid,serjeant,,A,, -serjeant3582,O=C(O)c1ccncc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKaH1,1.5,25,"I=0.1 (KCl), mixed constants",O5,Approximate,F35a,,,"3,4-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant3582,O=C(O)c1ccncc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,2.95,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,F35a,,,"3,4-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3582,O=C(O)c1ccncc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa2,5.07,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,F35a,,,"3,4-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3583,O=C(O)c1cccc([N+](=O)[O-])c1O,"InChI=1S/C7H5NO5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)",pKa1,2.3,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3583,O=C(O)c1cccc([N+](=O)[O-])c1O,"InChI=1S/C7H5NO5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)",pKa2,10.35,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3583,O=C(O)c1cccc([N+](=O)[O-])c1O,"InChI=1S/C7H5NO5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)",pKa2,10.3,25,"I=0.1(KCl), concentration constants",O5,Uncertain,A1,,,"benzoic acid, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3583,O=C(O)c1cccc([N+](=O)[O-])c1O,"InChI=1S/C7H5NO5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)",pKa1,1.87,25,C=0.0005-0.0043,C2,Approximate,B123,,,"benzoic acid, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3583,O=C(O)c1cccc([N+](=O)[O-])c1O,"InChI=1S/C7H5NO5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)",pKa2,10.33,25,C=0.0002,O5,Approximate,E25,,,"benzoic acid, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3584,O=C(O)c1ccc([N+](=O)[O-])cc1O,"InChI=1S/C7H5NO5/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.23,25,C=0.0007-0.0024,C1,Approximate,B123,,,"benzoic acid, 2-hydroxy-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3584,O=C(O)c1ccc([N+](=O)[O-])cc1O,"InChI=1S/C7H5NO5/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.31,25,"C=0.00008, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2-hydroxy-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3584,O=C(O)c1ccc([N+](=O)[O-])cc1O,"InChI=1S/C7H5NO5/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.63,,Conditions not stated,E3bg,Uncertain,V3,,,"benzoic acid, 2-hydroxy-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3585,O=C(O)c1cc([N+](=O)[O-])ccc1O,"InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.12,25,C=0.0008-0.0036,C1,Approximate,B123,,,"benzoic acid, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3585,O=C(O)c1cc([N+](=O)[O-])ccc1O,"InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.32,25,"C=0.00009, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3585,O=C(O)c1cc([N+](=O)[O-])ccc1O,"InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)",pKa2,10.34,25,C=0.00005,O5,Approximate,E24,,,"benzoic acid, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3585,O=C(O)c1cc([N+](=O)[O-])ccc1O,"InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.1,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3585,O=C(O)c1cc([N+](=O)[O-])ccc1O,"InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)",pKa2,10.6,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3586,O=C(O)c1c(O)cccc1[N+](=O)[O-],"InChI=1S/C7H5NO5/c9-5-3-1-2-4(8(12)13)6(5)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.24,25,C=0.00035-0.0032,C1,Approximate,B123,,,"benzoic acid, 2-hydroxy-6-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3587,O=C(O)c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C7H5NO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)",pKa2,6.41,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"benzoic acid, 4-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKaH1,1.4,20,"C=0.0017, I=0.1 (NaNO3), mixed constants",E3bg,Uncertain,A52,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chelidamic acid,serjeant,,AH,, -serjeant3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKa1,3.11,20,"C=0.0017, I=0.1 (NaNO3), mixed constants",E3bg,Approximate,A52,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chelidamic acid,serjeant,,A,20 (assumed), -serjeant3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKa2,10.88,20,"C=0.0017, I=0.1 (NaNO3), mixed constants",E3bg,Approximate,A52,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chelidamic acid,serjeant,,A,20 (assumed), -serjeant3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKa1,3.2,25,"I=0.11(NaClO4), mixed constants",O5,Uncertain,B1,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chelidamic acid,serjeant,,A,, -serjeant3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKa2,10.8,25,"I=0.11(NaClO4), mixed constants",O5,Uncertain,B1,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chelidamic acid,serjeant,,A,, -serjeant3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKa1,3.47,25,I=0.005-0.01,E3bg,Uncertain,B1,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chelidamic acid,serjeant,,A,25 (assumed), -serjeant3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKa2,11.4,25,I=0.005-0.01,E3bg,Uncertain,B1,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chelidamic acid,serjeant,,A,25 (assumed), -serjeant3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKaH1,<2,25,I=0.005-0.01,E3bg,Uncertain,B1,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chelidamic acid,serjeant,,AH,25 (assumed), -serjeant3589,O=[N+]([O-])c1ccccc1C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H5N3O6/c11-8(12)6-4-2-1-3-5(6)7(9(13)14)10(15)16/h1-4,7H",pKa1,0.98,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant3590,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C7H5N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,11H,1H3",pKa1,0.81,25,C=0.00005,O5,Approximate,D19,,,"phenol, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3590,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C7H5N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,11H,1H3",pKa1,not_stated,,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"phenol, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3591,Cc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C7H5N3O8/c1-2-3(8(13)14)6(11)5(10(17)18)7(12)4(2)9(15)16/h11-12H,1H3",pKa1,1.17,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3-Benzenediol, 5-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3591,Cc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C7H5N3O8/c1-2-3(8(13)14)6(11)5(10(17)18)7(12)4(2)9(15)16/h11-12H,1H3",pKa2,5.04,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3-Benzenediol, 5-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3592,COc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C7H5N3O8/c1-18-7-4(9(14)15)2-3(8(12)13)6(11)5(7)10(16)17/h2,11H,1H3",pKa1,0.37,not_stated,"C=0.003, I=0.5(NaClO4)",O6,Uncertain,P16,,,"phenol, 3-methoxy-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3593,O=c1[nH]c2ccccc2s1,"InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)",pKa1,6.93,20,,DIS,Uncertain,N18,,,Benzthiazol-2(3H)-one,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+1, -serjeant3594,Oc1ccc2[nH]ncc2c1,"InChI=1S/C7H6N2O/c10-6-1-2-7-5(3-6)4-8-9-7/h1-4,10H,(H,8,9)",pKa1,10.05,25,C=0.01,E3bg,Approximate,S129,,,1H-Indazol-5-ol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3595,Oc1cccc2cn[nH]c12,"InChI=1S/C7H6N2O/c10-6-3-1-2-5-4-8-9-7(5)6/h1-4,10H,(H,8,9)",pKa1,8.6,25,C=0.01,E3bg,Approximate,S129,,,1H-Indazol-7-ol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3596,O=c1cccc2[nH][nH]cc1-2,"InChI=1S/C7H6N2O/c10-7-3-1-2-6-5(7)4-8-9-6/h1-4,8-9H",pKa1,8.65,25,C=0.01,E3bg,Approximate,S129,,,1H-Indazol-4(2H)-one,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3597,O=c1ccc2c[nH][nH]c-2c1,"InChI=1S/C7H6N2O/c10-6-2-1-5-4-8-9-7(5)3-6/h1-4,8-9H",pKa1,9.35,25,C=0.01,E3bg,Approximate,S129,,,1H-Indazol-6(2H)-one,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3598,Cc1nc(=O)[nH]c2nccnc12,"InChI=1S/C7H6N4O/c1-4-5-6(9-3-2-8-5)11-7(12)10-4/h2-3H,1H3,(H,9,10,11,12)",pKa1(hydrated),10.85,20,"(hydrated), C=0.001",E3bg,Uncertain,A27,,,"pteridin-2(1H)-one, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3598,Cc1nc(=O)[nH]c2nccnc12,"InChI=1S/C7H6N4O/c1-4-5-6(9-3-2-8-5)11-7(12)10-4/h2-3H,1H3,(H,9,10,11,12)",pKa1(anhydrous),8.2,20,"(anhydrous), rapid titration",E3bg,Uncertain,A27,,,"pteridin-2(1H)-one, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3598,Cc1nc(=O)[nH]c2nccnc12,"InChI=1S/C7H6N4O/c1-4-5-6(9-3-2-8-5)11-7(12)10-4/h2-3H,1H3,(H,9,10,11,12)",pKa1,9,,"Equilibrium value of two forms -The anhydrous form is the stable form",,Approximate,I5,,,"pteridin-2(1H)-one, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3599,Cc1cnc2cnc(=O)[nH]c2n1,"InChI=1S/C7H6N4O/c1-4-2-8-5-3-9-7(12)11-6(5)10-4/h2-3H,1H3,(H,9,10,11,12)",pK(anhydrous),8.07,20,"""Anhydrous"" species",E3bg,Approximate,I5,,,"pteridin-2(1H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant3599,Cc1cnc2cnc(=O)[nH]c2n1,"InChI=1S/C7H6N4O/c1-4-2-8-5-3-9-7(12)11-6(5)10-4/h2-3H,1H3,(H,9,10,11,12)",pKa1,9.6,20,Equilibrium pK partial covalent hydration,E3bg,Approximate,I5,,,"pteridin-2(1H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3599,Cc1cnc2cnc(=O)[nH]c2n1,"InChI=1S/C7H6N4O/c1-4-2-8-5-3-9-7(12)11-6(5)10-4/h2-3H,1H3,(H,9,10,11,12)",pKa1,10.85,20,Covalently hydrated species,E3bg,Approximate,I5,,,"pteridin-2(1H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3600,Cc1cnc2[nH]cnc(=O)c2n1,"InChI=1S/C7H6N4O/c1-4-2-8-6-5(11-4)7(12)10-3-9-6/h2-3H,1H3,(H,8,9,10,12)",pKa1,8.19,20,C=0.01,E3bg,Approximate,A25,,,"pteridin-4(1H)-one, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3601,Cc1cnc2c(=O)nc[nH]c2n1,"InChI=1S/C7H6N4O/c1-4-2-8-5-6(11-4)9-3-10-7(5)12/h2-3H,1H3,(H,9,10,11,12)",pKa1,8.09,20,C=0.01,E3bg,Approximate,A25,,,"pteridin-4(1H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3602,Cc1nc2cnc[nH]c-2nc1=O,"InChI=1S/C7H6N4O/c1-4-7(12)11-6-5(10-4)2-8-3-9-6/h2-3H,1H3,(H,8,9,11,12)",pKa1,6.97,20,C=0.02,E3bg,Approximate,A38,,,"pteridin-7(1H)-one, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3603,Cc1cc(Cl)cc(Cl)c1O,"InChI=1S/C7H6Cl2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3",pKa1,8.14,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 2,4-dichloro-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant3604,Cc1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C7H6Cl2O/c1-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3",pKa1,7.19,25,C=0.0012,E3bg,Approximate,F17,,,"phenol, 2,6-dichloro-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3605,O=c1cccccc1S,"InChI=1S/C7H6OS/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)",pKa1,5.9,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3607,O=C(C=NO)c1cccnc1,"InChI=1S/C7H6N2O2/c10-7(5-9-11)6-2-1-3-8-4-6/h1-5,11H",pKa1,7.8,not_stated,C=0.04,E3bg,Uncertain,W36,,,"ethanal oxime, 2-oxo-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pyridine, 3-hydroxyiminoacetyl",serjeant,,A,, -serjeant3608,O=C(C=NO)c1ccncc1,"InChI=1S/C7H6N2O2/c10-7(5-9-11)6-1-3-8-4-2-6/h1-5,11H",pKa1,7.8,not_stated,C=0.04,E3bg,Uncertain,W36,,,"ethanal oxime, 2-oxo-2-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pyridine, 4-hydroxyiminoacetyl",serjeant,,A,, -serjeant3609,Cn1c(=O)[nH]c(=O)c2nccnc21,"InChI=1S/C7H6N4O2/c1-11-5-4(8-2-3-9-5)6(12)10-7(11)13/h2-3H,1H3,(H,10,12,13)",pKa1,8.57,20,C=0.005,E3bg,Approximate,B135,,,"pteridine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3609,Cn1c(=O)[nH]c(=O)c2nccnc21,"InChI=1S/C7H6N4O2/c1-11-5-4(8-2-3-9-5)6(12)10-7(11)13/h2-3H,1H3,(H,10,12,13)",pKa1,8.45,20,C=0.0001,E3bg,Approximate,P41,,,"pteridine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3610,Cn1c(=O)[nH]c2nccnc2c1=O,"InChI=1S/C7H6N4O2/c1-11-6(12)4-5(10-7(11)13)9-3-2-8-4/h2-3H,1H3,(H,9,10,13)",pKa1,8,20,C=0.001,E3bg,Approximate,P41,,,"pteridine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3610,Cn1c(=O)[nH]c2nccnc2c1=O,"InChI=1S/C7H6N4O2/c1-11-6(12)4-5(10-7(11)13)9-3-2-8-4/h2-3H,1H3,(H,9,10,13)",pKa1,8,20,C=0.001,E3bg,Uncertain,B135,,,"pteridine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3611,Cc1[nH]c(=O)[nH]c2nc(=O)cnc1-2,"InChI=1S/C7H6N4O2/c1-3-5-6(11-7(13)9-3)10-4(12)2-8-5/h2H,1H3,(H2,9,10,11,12,13)",pKa1,6.31,20,C=0.00004 in 0.01M buffer,O5,Approximate,J4,,,"pteridine-2,7(1H,3H)-dione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3612,Cn1cnc2ncc(=O)[nH]c2c1=O,"InChI=1S/C7H6N4O2/c1-11-3-9-6-5(7(11)13)10-4(12)2-8-6/h2-3H,1H3,(H,10,12)",pKa1,6.26,20,"C=0.001 -Probably an equilibrium pK involving hydrated and anhydrous species",E3bg,Approximate,P48,,,"pteridine-4,6(3H,5H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3613,Cn1cnc2[nH]c(=O)cnc2c1=O,"InChI=1S/C7H6N4O2/c1-11-3-9-6-5(7(11)13)8-2-4(12)10-6/h2-3H,1H3,(H,10,12)",pKa1,6.19,20,C=0.001,E3bg,Approximate,P48,,,"pteridine-4,7(3H,8H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3614,Cc1nc2c(=O)[nH]cnc2[nH]c1=O,"InChI=1S/C7H6N4O2/c1-3-6(12)11-5-4(10-3)7(13)9-2-8-5/h2H,1H3,(H2,8,9,11,12,13)",pKa1,6.82,20,C=0.0013,E3bg,Approximate,A22,,,"pteridine-4,7(3H,8H)-dione, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3614,Cc1nc2c(=O)[nH]cnc2[nH]c1=O,"InChI=1S/C7H6N4O2/c1-3-6(12)11-5-4(10-3)7(13)9-2-8-5/h2H,1H3,(H2,8,9,11,12,13)",pKa2,10.02,20,C=0.0013,E3bg,Uncertain,A22,,,"pteridine-4,7(3H,8H)-dione, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3615,Cc1nc[nH]c2nc(=O)c(=O)[nH]c1-2,"InChI=1S/C7H6N4O2/c1-3-4-5(9-2-8-3)11-7(13)6(12)10-4/h2H,1H3,(H,10,12)(H,8,9,11,13)",pKa1,7.12,,C=0.0025,E3bg,Uncertain,A42,,,"pteridine-6,7(1H,5H)-dione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3615,Cc1nc[nH]c2nc(=O)c(=O)[nH]c1-2,"InChI=1S/C7H6N4O2/c1-3-4-5(9-2-8-3)11-7(13)6(12)10-4/h2H,1H3,(H,10,12)(H,8,9,11,13)",pKa2,10.17,,C=0.0025,E3bg,Uncertain,A42,,,"pteridine-6,7(1H,5H)-dione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3616,Cn1cc(O)nc2c(=O)ncnc1-2,"InChI=1S/C7H6N4O2/c1-11-2-4(12)10-5-6(11)8-3-9-7(5)13/h2-3,12H,1H3",pKa1,8.67,20,C=0.005,E3bg,Approximate,J4,,,"pteridin-4(8H)-one, 6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3617,Cn1c(=O)c(O)nc2ncncc21,"InChI=1S/C7H6N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3H,1H3,(H,8,9,10,12)",pKa1,7.02,20,C=0.01,E3bg,Approximate,B140,,,"pteridin-6(5H)-one, 7-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3618,O=C(O)c1ccccc1S,"InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)",pKa1,3.54,,I=0.3,O,,T10,,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3618,O=C(O)c1ccccc1S,"InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)",pKa2,8.6,,I=0.3,O,,T10,,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3618,O=C(O)c1ccccc1S,"InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)",pKa2,8.88,25,"C=0.00007 -Thermodynamic quantity is given",O5,Approximate,I20,,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3618,O=C(O)c1ccccc1S,"InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)",pKa2,8.2,27,"C=0.00007 -Thermodynamic quantity is given",O5,Approximate,D9,,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3618,O=C(O)c1ccccc1S,"InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)",pKa2,7.79,35,"C=0.00007 -Thermodynamic quantity is given",O5,Approximate,F13,,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3618,O=C(O)c1ccccc1S,"InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)",pKa2,8.4,,Conditions not stated,E3bg,Uncertain,S25,,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3619,O=C(O)c1cccc(S)c1,"InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)",pKa2,6.32,20,,E3bg,Approximate,D9,,,"benzoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3619,O=C(O)c1cccc(S)c1,"InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)",pKa1,6.2,30,,E3bg,Approximate,D9,,,"benzoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3619,O=C(O)c1cccc(S)c1,"InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)",pKa1,6.15,28,,O5,Approximate,D9,,,"benzoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3620,O=C(O)c1ccc(S)cc1,"InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)",pKa2,5.9,25,,O5,Approximate,D9,,,"benzoic acid, 4-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3620,O=C(O)c1ccc(S)cc1,"InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)",pKa2,5.8,25,C=0.00007,O5,Approximate,I20,,,"benzoic acid, 4-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3620,O=C(O)c1ccc(S)cc1,"InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)",pKa2,5.86,35,C=0.00007,O5,Approximate,F13,,,"benzoic acid, 4-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3621,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)cnc21,"InChI=1S/C7H6N4O3/c1-11-5-4(6(13)10-7(11)14)9-3(12)2-8-5/h2H,1H3,(H,9,12)(H,10,13,14)",pKa1,5.62,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3621,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)cnc21,"InChI=1S/C7H6N4O3/c1-11-5-4(6(13)10-7(11)14)9-3(12)2-8-5/h2H,1H3,(H,9,12)(H,10,13,14)",pKa2,9.85,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3624,Cn1c(=O)[nH]c(=O)c2ncc(=O)[nH]c21,"InChI=1S/C7H6N4O3/c1-11-5-4(6(13)10-7(11)14)8-2-3(12)9-5/h2H,1H3,(H,9,12)(H,10,13,14)",pKa1,3.31,20,C=0.001,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3624,Cn1c(=O)[nH]c(=O)c2ncc(=O)[nH]c21,"InChI=1S/C7H6N4O3/c1-11-5-4(6(13)10-7(11)14)8-2-3(12)9-5/h2H,1H3,(H,9,12)(H,10,13,14)",pKa2,10.51,20,C=0.001,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3624a,Cn1c(=O)[nH]c2[nH]c(=O)cnc2c1=O,"InChI=1S/C7H6N4O3/c1-11-6(13)4-5(10-7(11)14)9-3(12)2-8-4/h2H,1H3,(H2,9,10,12,14)",pKa1,3.6,20,C=0.001,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3624a,Cn1c(=O)[nH]c2[nH]c(=O)cnc2c1=O,"InChI=1S/C7H6N4O3/c1-11-6(13)4-5(10-7(11)14)9-3(12)2-8-4/h2H,1H3,(H2,9,10,12,14)",pKa2,10.26,20,C=0.001,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3625,Cc1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O,"InChI=1S/C7H6N4O3/c1-2-5(12)9-4-3(8-2)6(13)11-7(14)10-4/h1H3,(H3,9,10,11,12,13,14)",pKa1,4.13,20,,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3625,Cc1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O,"InChI=1S/C7H6N4O3/c1-2-5(12)9-4-3(8-2)6(13)11-7(14)10-4/h1H3,(H3,9,10,11,12,13,14)",pKa2,10.09,20,,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3626,Cn1c(=O)cnc2c(=O)[nH]c(=O)[nH]c21,"InChI=1S/C7H6N4O3/c1-11-3(12)2-8-4-5(11)9-7(14)10-6(4)13/h2H,1H3,(H2,9,10,13,14)",pKa1,11.7,20,,E3bg,Uncertain,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3627,O=C(NO)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H6N2O4/c10-7(8-11)5-3-1-2-4-6(5)9(12)13/h1-4,11H,(H,8,10)",pKaH1,1.45,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3627,O=C(NO)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H6N2O4/c10-7(8-11)5-3-1-2-4-6(5)9(12)13/h1-4,11H,(H,8,10)",pKa1,7.05,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3627,O=C(NO)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H6N2O4/c10-7(8-11)5-3-1-2-4-6(5)9(12)13/h1-4,11H,(H,8,10)",pKa1,8.2,30,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,S117,,,"benzohydroxamic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3628,O=C(NO)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H6N2O4/c10-7(8-11)5-2-1-3-6(4-5)9(12)13/h1-4,11H,(H,8,10)",pKaH1,1.85,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,20+1, -serjeant3628,O=C(NO)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H6N2O4/c10-7(8-11)5-2-1-3-6(4-5)9(12)13/h1-4,11H,(H,8,10)",pKa1,8.4,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+1, -serjeant3629,O=C(NO)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H6N2O4/c10-7(8-11)5-1-3-6(4-2-5)9(12)13/h1-4,11H,(H,8,10)",pKaH1,1.8,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3629,O=C(NO)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H6N2O4/c10-7(8-11)5-1-3-6(4-2-5)9(12)13/h1-4,11H,(H,8,10)",pKa1,8.35,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3629,O=C(NO)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H6N2O4/c10-7(8-11)5-1-3-6(4-2-5)9(12)13/h1-4,11H,(H,8,10)",pKa1,8.12,25,C=0.01 (?) (Possible error in detail given),E3bg,Uncertain,A10,,,"benzohydroxamic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3629,O=C(NO)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H6N2O4/c10-7(8-11)5-1-3-6(4-2-5)9(12)13/h1-4,11H,(H,8,10)",pKa1,8.01,30.5,"C=0.0006, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,"benzohydroxamic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3629,O=C(NO)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H6N2O4/c10-7(8-11)5-1-3-6(4-2-5)9(12)13/h1-4,11H,(H,8,10)",pKa1,8.01,not_stated,"C=0.04, I=0.1 (KCl)",E3bg,Uncertain,H2,,,"benzohydroxamic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3630,Nc1cc([N+](=O)[O-])ccc1C(=O)O,"InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)",pKaH1,0.65,25,"C=0.0004, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant3630,Nc1cc([N+](=O)[O-])ccc1C(=O)O,"InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)",pKa1,3.7,25,"C=0.0004, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3631,Nc1cc(C(=O)O)cc([N+](=O)[O-])c1,"InChI=1S/C7H6N2O4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,8H2,(H,10,11)",pKaH1,1.55,25,C=0.01,O5,Approximate,S58,,,"benzoic acid, 3-amino-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant3631,Nc1cc(C(=O)O)cc([N+](=O)[O-])c1,"InChI=1S/C7H6N2O4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,8H2,(H,10,11)",pKa1,3.55,25,C=0.00008,E3bg,Approximate,S58,,,"benzoic acid, 3-amino-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3632,O=C1CNc2[nH]c(=O)nc(C(=O)O)c2N1,"InChI=1S/C7H6N4O4/c12-2-1-8-5-3(9-2)4(6(13)14)10-7(15)11-5/h1H2,(H,9,12)(H,13,14)(H2,8,10,11,15)",pK(OH),12.04,20,"C=0.009, mixed constant",E3bg,Uncertain,C59,,,"1,2,5,6,7,8-hexahydro-2,6-dioxo-4-Pteridinecarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant3633,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=O)[nH]c21,"InChI=1S/C7H6N4O4/c1-11-3-2(4(12)10-7(11)15)8-5(13)6(14)9-3/h1H3,(H,8,13)(H,9,14)(H,10,12,15)",pKa1,3.49,20,C=0.001,E3bg,Approximate,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3633,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=O)[nH]c21,"InChI=1S/C7H6N4O4/c1-11-3-2(4(12)10-7(11)15)8-5(13)6(14)9-3/h1H3,(H,8,13)(H,9,14)(H,10,12,15)",pKa2,9.6,20,C=0.001,E3bg,Approximate,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3634,Cn1c(=O)[nH]c2[nH]c(=O)c(=O)[nH]c2c1=O,"InChI=1S/C7H6N4O4/c1-11-6(14)2-3(10-7(11)15)9-5(13)4(12)8-2/h1H3,(H,8,12)(H2,9,10,13,15)",pKa1,4.02,20,C=0.001,E3bg,Approximate,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3634,Cn1c(=O)[nH]c2[nH]c(=O)c(=O)[nH]c2c1=O,"InChI=1S/C7H6N4O4/c1-11-6(14)2-3(10-7(11)15)9-5(13)4(12)8-2/h1H3,(H,8,12)(H2,9,10,13,15)",pKa2,9.57,20,C=0.001,E3bg,Approximate,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3635,Cn1c(=O)c(=O)[nH]c2c(=O)[nH]c(=O)[nH]c21,"InChI=1S/C7H6N4O4/c1-11-3-2(8-5(13)6(11)14)4(12)10-7(15)9-3/h1H3,(H,8,13)(H2,9,10,12,15)",pKa1,4.36,20,C=0.001,,Uncertain,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3635,Cn1c(=O)c(=O)[nH]c2c(=O)[nH]c(=O)[nH]c21,"InChI=1S/C7H6N4O4/c1-11-3-2(8-5(13)6(11)14)4(12)10-7(15)9-3/h1H3,(H,8,13)(H2,9,10,12,15)",pKa2,9.65,20,C=0.001,,Uncertain,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3636,O=C(O)c1cccc(S(=O)O)c1,"InChI=1S/C7H6O4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4.16,25,"I=0.002, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,other,, -serjeant3636,O=C(O)c1cccc(S(=O)O)c1,"InChI=1S/C7H6O4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4.09,25,"I=0.010, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,other,25 (assumed), -serjeant3636,O=C(O)c1cccc(S(=O)O)c1,"InChI=1S/C7H6O4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4.05,25,"I=0.025, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,other,25 (assumed), -serjeant3636,O=C(O)c1cccc(S(=O)O)c1,"InChI=1S/C7H6O4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4.01,25,"I=0.05, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,other,25 (assumed), -serjeant3636,O=C(O)c1cccc(S(=O)O)c1,"InChI=1S/C7H6O4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),3.95,25,"I=0.10, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,other,25 (assumed), -serjeant3636,O=C(O)c1cccc(S(=O)O)c1,"InChI=1S/C7H6O4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4.24,25,I=0 (by extrapolation),E3bg,Approximate,L47,,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,other,25 (assumed), -serjeant3637,O=C(O)c1ccc(S(=O)O)cc1,"InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4.2,25,"I=0.002, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant3637,O=C(O)c1ccc(S(=O)O)cc1,"InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4.14,25,"I=0.004, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,25 (assumed), -serjeant3637,O=C(O)c1ccc(S(=O)O)cc1,"InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4.11,25,"I=0.010, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,25 (assumed), -serjeant3637,O=C(O)c1ccc(S(=O)O)cc1,"InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4.06,25,"I=0.025, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,25 (assumed), -serjeant3637,O=C(O)c1ccc(S(=O)O)cc1,"InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4,25,"I=0.05, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,25 (assumed), -serjeant3637,O=C(O)c1ccc(S(=O)O)cc1,"InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),3.86,25,"I=0.10, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,25 (assumed), -serjeant3637,O=C(O)c1ccc(S(=O)O)cc1,"InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4.27,25,I=0,E3bg,Approximate,L47,,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,25 (assumed), -serjeant3638,Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3",pKa1,4.7,25,C=0.00008,O5a,Approximate,R30,,,"phenol, 2-methyl-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3639,Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,"InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14/h2-3,10H,1H3",pKa1,4.231,25,C=0.00002,O5a,Reliable,R30,,,"phenol, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3640,NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C7H6N4O5/c8-9-7(12)4-1-5(10(13)14)3-6(2-4)11(15)16/h1-3H,8H2,(H,9,12)",pK(NH),10.28,25,Mixed constant(?),E3bg,Uncertain,T43,,,"benzohydrazide, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant3641,O=C(O)c1ccc(S(=O)(=O)O)cc1,"InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)",pKa2,3.65,25,,O5,Uncertain,W12,,,"benzoic acid, 4-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3641,O=C(O)c1ccc(S(=O)(=O)O)cc1,"InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)",pKa2,4.12,25,,O5,Uncertain,W12,,,"benzoic acid, 4-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O -serjeant3642,O=c1ccc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O5S/c8-6-3-1-5(13(10,11)12)2-4-7(6)9/h1-4H,(H,8,9)(H,10,11,12)",pKa2,4.68,25,I=2.0,O5,Approximate,O12,,,"4-hydroxy-5-oxo-1,3,6-Cycloheptatrienesulfonic acid","['OPSIN_name1', 'chemaxon_name1']",2,Tropolone-5-sulfonic-acid,serjeant,,A,, -serjeant3642,O=c1ccc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O5S/c8-6-3-1-5(13(10,11)12)2-4-7(6)9/h1-4H,(H,8,9)(H,10,11,12)",pKa2,4.92,25,I=0.1,O5,,O10,,,"4-hydroxy-5-oxo-1,3,6-Cycloheptatrienesulfonic acid","['OPSIN_name1', 'chemaxon_name1']",2,Tropolone-5-sulfonic-acid,serjeant,,A,, -serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa2,2.48,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B31,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, -serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa3,11.97,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B31,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, -serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa2,2.62,20,"I=0.1-0.15(NaClO4), mixed constants",E3bg,Approximate,P30,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, -serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa3,11.95,20,"I=0.1-0.15(NaClO4), mixed constants",O5,Approximate,P30,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,20 (assumed), -serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa2,2.5,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L37,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, -serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa3,11.7,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,L37,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,25 (assumed), -serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa2,2.67,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,M99,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, -serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa3,11.67,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,M99,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, -serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa2,2.36,34.9,extrapolated to C=0,E3bg,Approximate,M99,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, -serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa3,11.59,34.9,extrapolated to C=0,E3bg,Approximate,M99,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, -serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa2,2.3,25,"I=0.5(NaClO4), concentration constants",E3bg,Approximate,M8,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, -serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa3,11.41,25,"I=0.5(NaClO4), concentration constants",E3bg,Approximate,M8,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, -serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa2,2.3,25,"I=1.0(NaClO4), mixed constants",E3bg,Approximate,M55,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, -serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa3,11.47,25,"I=1.0(NaClO4), mixed constants",E3bg,Approximate,M55,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, -serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa2,2.23-2.31,25,"C=0.01, I=1.0(KCl, KNO3, NaClO4), concentration constant",E3bg,Uncertain,M6,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, -serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa3,12,25,"C=0.0005, I=0.1 in various buffers",E3bg,Uncertain,M6,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, -serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa3,11.96,25,I=0.1 in various buffers,E3bg,Uncertain,M6,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, -serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa3,12.23,25,I=0.16-0.19 in various buffers,E3bg,Uncertain,M6,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, -serjeant3644,S=c1[nH]c2ccccc2[nH]1,"InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)",pKa1,9.18,20,I=0.4,E and O5,Uncertain,L62,,,Benzimidazole-2(3H)-thione,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3644,S=c1[nH]c2ccccc2[nH]1,"InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)",pKa2,10.98,20,I=0.4,E and O5,Uncertain,L62,,,Benzimidazole-2(3H)-thione,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3644,S=c1[nH]c2ccccc2[nH]1,"InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)",pKa1,10.24,20,C=0.000012 in 0.01M buffers,O5,Approximate,B127,,,Benzimidazole-2(3H)-thione,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3644,S=c1[nH]c2ccccc2[nH]1,"InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)",pKa1,10.33,25,I=0.2,O5,,L10,,,Benzimidazole-2(3H)-thione,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3645,Cc1cnc2c(=S)nc[nH]c2n1,"InChI=1S/C7H6N4S/c1-4-2-8-5-6(11-4)9-3-10-7(5)12/h2-3H,1H3,(H,9,10,11,12)",pKa1,7.02,20,C=0.0006,E3bg,Approximate,A26,,,"pteridine-4(1H)-thione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3646,S=c1nn[nH]n1-c1ccccc1,"InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)",pKa1,2.8,25,I=0.1,E and O,,S113,,,"tetrazole-5(2H)-thione, 1-phenyl-",['manual_inconsistent'],1,1-Phenyltetrazole-5-thiol,serjeant,,A,, -serjeant3647,Cn1c(N)nc(=O)c2nccnc21,"InChI=1S/C7H7N5O/c1-12-5-4(9-2-3-10-5)6(13)11-7(12)8/h2-3H,1H3,(H2,8,11,13)",pKa1,2.86,20,,O5,Uncertain,P52,,,"pteridin-4(1H)-one, 2-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3648,Cn1c(N)nc2nccnc2c1=O,"InChI=1S/C7H7N5O/c1-12-6(13)4-5(11-7(12)8)10-3-2-9-4/h2-3H,1H3,(H2,8,10,11)",pKa1,2.18,20,,O5,Approximate,P52,,,"pteridin-4(3H)-one, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3649,Cc1cnc2[nH]c(N)nc(=O)c2n1,"InChI=1S/C7H7N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H,1H3,(H3,8,9,11,12,13)",pKaH1,2.8,22,I=0.1,O2,Uncertain,W26,,,"pteridin-4(1H)-one, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3649,Cc1cnc2[nH]c(N)nc(=O)c2n1,"InChI=1S/C7H7N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H,1H3,(H3,8,9,11,12,13)",pKa1,8.3,22,C=0.01-0.02,E3bg,Uncertain,W26,,,"pteridin-4(1H)-one, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,22 (assumed), -serjeant3650,CNc1nc(=O)c2nccnc2[nH]1,"InChI=1S/C7H7N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-3H,1H3,(H2,8,10,11,12,13)",pKaH1,1.95,20,,E3bg/O5,Uncertain,P52,,,"pteridin-4(1H)-one, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3650,CNc1nc(=O)c2nccnc2[nH]1,"InChI=1S/C7H7N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-3H,1H3,(H2,8,10,11,12,13)",pKa1,7.95,20,,E3bg/O5,Uncertain,P52,,,"pteridin-4(1H)-one, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3652,Cc1ccc(O)c(Cl)c1,"InChI=1S/C7H7ClO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3",pKa1,8.74,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 2-chloro-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant3653,Cc1cccc(Cl)c1O,"InChI=1S/C7H7ClO/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,1H3",pKa1,8.69,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 2-chloro-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant3654,Cc1cc(Cl)ccc1O,"InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3",pKa1,9.706,25,C=0.0003,O5a,Approximate,R29,,,"phenol, 4-chloro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3654,Cc1cc(Cl)ccc1O,"InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3",pKa1,9.55,20,"C=0.00001-0.0001, I=0.1(NaClO4) -1% ethanol",O5,Approximate,S124,,,"phenol, 4-chloro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,"I=0.1(NaClO4) -1% ethanol" -serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.549,25,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.43,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.86,5,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.776,10,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.696,15,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.621,20,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.489,30,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.429,35,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.372,40,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.318,45,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.27,50,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.218,55,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.173,60,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa1,9.3,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa2,12.1,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKaH1,1.4,25,I=0.26,E3bg,Uncertain,L72,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa1,9.18,25,I=0.26,E3bg,Approximate,L72,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa2,12.11,25,I=0.26,E3bg,Approximate,L72,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa1,9.17,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa1,9.2,25,"C=0.01, I=0.1(KCl), mixed constant -I=0.01","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa1,9.05,25,"C=0.01, I=0.1(KCl), mixed constant -I=0.025","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa1,8.98,25,"C=0.01, I=0.1(KCl), mixed constant -I=0.05","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa1,8.9,25,"C=0.01, I=0.1(KCl), mixed constant -I=0.075","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa1,8.85,25,"C=0.01, I=0.1(KCl), mixed constant -I=0.100","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa2,11.9,25,"C=0.01, I=0.1(KCl), mixed constant -I=0.01","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa2,11.85,25,"C=0.01, I=0.1(KCl), mixed constant -I=0.025","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa2,11.62,25,"C=0.01, I=0.1(KCl), mixed constant -I=0.05","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa2,11.5,25,"C=0.01, I=0.1(KCl), mixed constant -I=0.075","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa2,11.07,25,"C=0.01, I=0.1(KCl), mixed constant -I=0.100","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3657,ON=Cc1ccc(O)cc1,"InChI=1S/C7H7NO2/c9-7-3-1-6(2-4-7)5-8-10/h1-5,9-10H",pKa1,8.93,25,"C=0.01, I=0. 1(KCl), mixed constant",E3bg,Approximate,G39,,,"benzaldehyde oxime, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3658,NC(=O)c1ccccc1O,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)",pKa1,8.7,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzenecarboxamide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1-4% ethanol -serjeant3658,NC(=O)c1ccccc1O,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)",pKa1,8.89,25,"I=1.0(NaClO4), mixed constant",O5,Uncertain,A11,,,"benzenecarboxamide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3659,NC(=O)c1cccc(O)c1,"InChI=1S/C7H7NO2/c8-7(10)5-2-1-3-6(9)4-5/h1-4,9H,(H2,8,10)",pKa1,9.3,25,,O5,Approximate,C71,,,"benzenecarboxamide, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3660,NC(=O)c1ccc(O)cc1,"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)",pKa1,8.56,25,,O5,Approximate,C70,,,"benzenecarboxamide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3662,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.296,10,"C=0.001, 1% ethanol",E3bg,Approximate,S22,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Anthranilic acid,serjeant,,AH,,1% ethanol -serjeant3662,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.955,10,"C=0.001, 1% ethanol",E3bg,Approximate,S22,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Anthranilic acid,serjeant,,A,,1% ethanol -serjeant3662,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,1.89,25,"C=0.001, 1% ethanol",E3bg,Approximate,S22,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Anthranilic acid,serjeant,,AH,,1% ethanol -serjeant3662,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.866,25,"C=0.001, 1% ethanol",E3bg,Approximate,S22,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Anthranilic acid,serjeant,,A,,1% ethanol -serjeant3662,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.11,25,"C=0.001, 1% ethanol",E3g,Approximate,L71,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Anthranilic acid,serjeant,,AH,,1% ethanol -serjeant3662,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.95,25,"C=0.001, 1% ethanol",E3g,Approximate,L71,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Anthranilic acid,serjeant,,A,,1% ethanol -serjeant3662,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.17,25,"C=0.00066, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Anthranilic acid,serjeant,,AH,, -serjeant3662,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.85,25,"C=0.00066, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Anthranilic acid,serjeant,,A,25 (assumed), -serjeant3662,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.86,30,I=0.1 (KCl),E3bg,Approximate,C23,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Anthranilic acid,serjeant,,A,, -serjeant3662,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.77,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Anthranilic acid,serjeant,,A,,1% ethanol -serjeant3663,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,3.12,25,"C=0.025, mixed constant",E3g,Approximate,L71,,,"benzoic acid, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant3663,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.74,25,"C=0.025, mixed constant",E3g,Approximate,L71,,,"benzoic acid, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3663,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.8,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"benzoic acid, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3664,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.62,10,"C=0.025, mixed constant",E3bg,Approximate,S22,,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant3664,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.73,10,"C=0.025, mixed constant",E3bg,Approximate,S22,,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3664,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.204,25,"C=0.025, mixed constant",E3bg,Approximate,S22,,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant3664,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.68,25,"C=0.025, mixed constant",E3bg,Approximate,S22,,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3664,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.41,25,"C=0.025, mixed constant",E3g,Approximate,L71,,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant3664,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.85,25,"C=0.025, mixed constant",E3g,Approximate,L71,,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3664,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.6,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3665,CC1=CC(=O)C=CC1=NO,"InChI=1S/C7H7NO2/c1-5-4-6(9)2-3-7(5)8-10/h2-4,10H,1H3",pKa1,6.95,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone, 1-oxime, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3666,CC1=CC(=NO)C=CC1=O,"InChI=1S/C7H7NO2/c1-5-4-6(8-10)2-3-7(5)9/h2-4,10H,1H3",pKa1,6.9,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone, 1-oxime, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3667,Nc1cccc(=O)c(O)c1,"InChI=1S/C7H7NO2/c8-5-2-1-3-6(9)7(10)4-5/h1-4H,8H2,(H,9,10)",pKa1,7.47,25,I=2.0,O5,Approximate,O16,,,"2,4,6-Cycloheptatrien-1-one, 4-amino-2-hydroxy-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3668,Cc1cccc(C(=O)O)n1,"InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)",pKaH1,0.9,18,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,,,"2-Pyridinecarboxylic acid, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,18+-2, -serjeant3668,Cc1cccc(C(=O)O)n1,"InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)",pKa1,5.77,18,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,,,"2-Pyridinecarboxylic acid, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,18+-2, -serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa1,10.08,25,C=0.000022,O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa2,10.88,25,C=0.000022,O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKaH1,~2,25,C=0.000022,O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,25 (assumed), -serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa1,10.04,20.3,"I=0.05, mixed constants",O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa2,10.68,20.3,"I=0.05, mixed constants",O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa1,10,25,"I=0.05, mixed constants",O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa2,10.63,25,"I=0.05, mixed constants",O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa1,9.92,30,Thermodynamic values are derived from the results,O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa2,10.51,30,Thermodynamic values are derived from the results,O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa1,9.85,35,Thermodynamic values are derived from the results,O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa2,10.45,35,Thermodynamic values are derived from the results,O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKaH1,2.34,25,I=0.005,E3bg,Uncertain,B2,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, -serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa1,9.7,25,I=0.01,E3bg,Uncertain,B2,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), -serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa2,10.7,25,I=0.01,E3bg,Uncertain,B2,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), -serjeant3670,Cc1nc2c(=O)nc(N)[nH]c2[nH]c1=O,"InChI=1S/C7H7N5O2/c1-2-5(13)10-4-3(9-2)6(14)12-7(8)11-4/h1H3,(H4,8,10,11,12,13,14)",pKa1,7.98,20,,O5,Uncertain,P57,,,"pteridine-4,7(1H,8H)-dione, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3670,Cc1nc2c(=O)nc(N)[nH]c2[nH]c1=O,"InChI=1S/C7H7N5O2/c1-2-5(13)10-4-3(9-2)6(14)12-7(8)11-4/h1H3,(H4,8,10,11,12,13,14)",pKa2,10.15,20,,O5,Uncertain,P57,,,"pteridine-4,7(1H,8H)-dione, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3671,Cn1c(=O)cnc2c(=O)nc(N)[nH]c21,"InChI=1S/C7H7N5O2/c1-12-3(13)2-9-4-5(12)10-7(8)11-6(4)14/h2H,1H3,(H3,8,10,11,14)",pKa1,8.1,20,,O5,Approximate,P57,,,"pteridine-4,7(1H,8H)-dione, 2-amino-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3672,Cn1c(N)nc2[nH]c(=O)cnc2c1=O,"InChI=1S/C7H7N5O2/c1-12-6(14)4-5(11-7(12)8)10-3(13)2-9-4/h2H,1H3,(H3,8,10,11,13)",pKa1,7.45,20,,O5,Uncertain,P57,,,"pteridine-4,7(3H,8H)-dione, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3673,Cn1c(=O)cnc2c(=O)[nH]c(N)nc21,"InChI=1S/C7H7N5O2/c1-12-3(13)2-9-4-5(12)10-7(8)11-6(4)14/h2H,1H3,(H3,8,10,11,14)",pKa1,8.1,20,,O5,Uncertain,P57,,,"pteridine-4,7(3H,8H)-dione, 2-amino-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3674,COc1ccc(O)c(Br)c1,"InChI=1S/C7H7BrO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3",pKa1,8.81,10,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3674,COc1ccc(O)c(Br)c1,"InChI=1S/C7H7BrO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3",pKa1,8.69,20,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3674,COc1ccc(O)c(Br)c1,"InChI=1S/C7H7BrO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3",pKa1,8.57,30,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3675,COc1ccc(O)cc1Br,"InChI=1S/C7H7BrO2/c1-10-7-3-2-5(9)4-6(7)8/h2-4,9H,1H3",pKa1,9.3,10,I=0.1(KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 3-bromo-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3675,COc1ccc(O)cc1Br,"InChI=1S/C7H7BrO2/c1-10-7-3-2-5(9)4-6(7)8/h2-4,9H,1H3",pKa1,9.16,20,I=0.1(KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 3-bromo-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3675,COc1ccc(O)cc1Br,"InChI=1S/C7H7BrO2/c1-10-7-3-2-5(9)4-6(7)8/h2-4,9H,1H3",pKa1,9.02,30,I=0.1(KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 3-bromo-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3676,NC(=O)c1ccc(O)cc1O,"InChI=1S/C7H7NO3/c8-7(11)5-2-1-4(9)3-6(5)10/h1-3,9-10H,(H2,8,11)",pKa1,7.5,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzenecarboxamide, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1-4% ethanol -serjeant3677,NC(=O)c1c(O)cccc1O,"InChI=1S/C7H7NO3/c8-7(11)6-4(9)2-1-3-5(6)10/h1-3,9-10H,(H2,8,11)",pKa1,7.1,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzenecarboxamide, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1-4% ethanol -serjeant3678,O=C(NO)c1ccccc1O,"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKaH1,2.15,30,I=0.1(NaClO4),E3bg,Approximate,D63,, Other values in S117 and W39,"benzohydroxamic acid, 2-hydroxy-",['manual_inconsistent'],1,Salicylohydroxamic acid,serjeant,,AH,, -serjeant3678,O=C(NO)c1ccccc1O,"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKa1,7.46,30,I=0.1(NaClO4),E3bg,Approximate,D63,, Other values in S117 and W39,"benzohydroxamic acid, 2-hydroxy-",['manual_inconsistent'],1,Salicylohydroxamic acid,serjeant,,A,, -serjeant3678,O=C(NO)c1ccccc1O,"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKa1,7.46,30,"C=0.01, I=0.1(NaClO4), concentration",E3bg,Approximate,D62,, Other values in S117 and W39,"benzohydroxamic acid, 2-hydroxy-",['manual_inconsistent'],1,Salicylohydroxamic acid,serjeant,,A,, -serjeant3678,O=C(NO)c1ccccc1O,"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKa2,9.72,30,"C=0.01, I=0.1(NaClO4), concentration",E3bg,Approximate,D62,, Other values in S117 and W39,"benzohydroxamic acid, 2-hydroxy-",['manual_inconsistent'],1,Salicylohydroxamic acid,serjeant,,A,, -serjeant3678,O=C(NO)c1ccccc1O,"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKa1,7.56,33,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,B73,, Other values in S117 and W39,"benzohydroxamic acid, 2-hydroxy-",['manual_inconsistent'],1,Salicylohydroxamic acid,serjeant,,A,, -serjeant3678,O=C(NO)c1ccccc1O,"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKa2,9.54,33,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,B73,, Other values in S117 and W39,"benzohydroxamic acid, 2-hydroxy-",['manual_inconsistent'],1,Salicylohydroxamic acid,serjeant,,A,, -serjeant3678,O=C(NO)c1ccccc1O,"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKaH1,2.15,30,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,S59,, Other values in S117 and W39,"benzohydroxamic acid, 2-hydroxy-",['manual_inconsistent'],1,Salicylohydroxamic acid,serjeant,,AH,, -serjeant3678,O=C(NO)c1ccccc1O,"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKa1,7.43,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,, Other values in S117 and W39,"benzohydroxamic acid, 2-hydroxy-",['manual_inconsistent'],1,Salicylohydroxamic acid,serjeant,,A,, -serjeant3679,O=C(NO)c1ccc(O)cc1,"InChI=1S/C7H7NO3/c9-6-3-1-5(2-4-6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKa1,8.93,,I=0.2(NaCl),E3bg,Uncertain,C72,,,"benzohydroxamic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3680,Nc1ccc(O)cc1C(=O)O,"InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)",pKaH1,2.72,25,"C=0.00085, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant3680,Nc1ccc(O)cc1C(=O)O,"InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)",pKa1,5.37,25,"C=0.00085, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3681,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa1,2.05,25,"I=0.5(NaClO4), concentration constants",E3bg,Uncertain,M8,,,"benzoic acid, 4-amino-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,PAS,serjeant,,A,, -serjeant3681,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa1,3.66,25,"I=0.5(NaClO4), concentration constants",E3bg,Uncertain,M8,,,"benzoic acid, 4-amino-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,PAS,serjeant,,A,, -serjeant3681,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa1,3.88,,Conditions not stated,E3bg,Uncertain,V3,,,"benzoic acid, 4-amino-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,PAS,serjeant,,A,, -serjeant3681,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa1,4.36,25,I=1.0(KNO3),E3bg,Uncertain,G49,,,"benzoic acid, 4-amino-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,PAS,serjeant,,A,, -serjeant3681,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa2,13.74,25,"I=1.0(NaClO4), mixed constant",O7,Uncertain,A11,,,"benzoic acid, 4-amino-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,PAS,serjeant,,A,, -serjeant3683,COc1ccc(O)c(N=O)c1,"InChI=1S/C7H7NO3/c1-11-5-2-3-7(9)6(4-5)8-10/h2-4,9H,1H3",pKa1,6.592,25,I=0.0016-0.55,"O5, R4",Approximate,M33,,,"phenol, 4-methoxy-2-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3684,Cc1ccc([N+](=O)[O-])cc1O,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3",pKa1,8.592,25,C=0.0004,O5a,Approximate,R29,,,"phenol, 2-methyl-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.409,25,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.25,25,"C=0.0001-0.00001, I=0.1, mixed -constant",O5,Approximate,H11,,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.671,5,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.596,10,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.525,15,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.466,20,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.354,30,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.303,35,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.257,40,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.215,45,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.176,50,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.133,55,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.099,60,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3686,Cc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3",pKa1,7.597,25,C=0.0005,O5a,Approximate,R29,,,"phenol, 4-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3686,Cc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3",pKa1,7.4,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"phenol, 4-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3687,Cc1ccc(O)cc1[N+](=O)[O-],"InChI=1S/C7H7NO3/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,9H,1H3",pKa1,8.622,25,C=0.0005,O5a,Approximate,R29,,,"phenol, 4-methyl-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3688,O=C(O)c1cccc(CO)n1,"InChI=1S/C7H7NO3/c9-4-5-2-1-3-6(8-5)7(10)11/h1-3,9H,4H2,(H,10,11)",pKaH1,1.2,25,Insufficient details,E3bg,Uncertain,G42,,,"2-Pyridinecarboxylic acid, 6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3688,O=C(O)c1cccc(CO)n1,"InChI=1S/C7H7NO3/c9-4-5-2-1-3-6(8-5)7(10)11/h1-3,9H,4H2,(H,10,11)",pKa1,4.61,25,Insufficient details,E3bg,Uncertain,G42,,,"2-Pyridinecarboxylic acid, 6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3689,Cn1cc(C(=O)O)ccc1=O,"InChI=1S/C7H7NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h2-4H,1H3,(H,10,11)",pKa1,3.84,20,C=0.005,E3bg,Approximate,A18,,,"3-Pyridinecarboxylic acid, 1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3690,NNC(=O)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H7N3O3/c8-9-7(11)5-3-1-2-4-6(5)10(12)13/h1-4H,8H2,(H,9,11)",pKa1,2.48,25,Mixed constant(?),E3bg,Uncertain,T43,,,"benzohydrazide, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3690,NNC(=O)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H7N3O3/c8-9-7(11)5-3-1-2-4-6(5)10(12)13/h1-4H,8H2,(H,9,11)",pK(NH),11.34,25,Mixed constant(?),O5,Uncertain,T43,,,"benzohydrazide, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant3691,NNC(=O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H7N3O3/c8-9-7(11)5-2-1-3-6(4-5)10(12)13/h1-4H,8H2,(H,9,11)",pKa1,2.73,25,Mixed constant(?),E3bg,Uncertain,T43,,,"benzohydrazide, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3691,NNC(=O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H7N3O3/c8-9-7(11)5-2-1-3-6(4-5)10(12)13/h1-4H,8H2,(H,9,11)",pK(NH),11.36,25,Mixed constant(?),O5,Uncertain,T43,,,"benzohydrazide, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant3692,NNC(=O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H7N3O3/c8-9-7(11)5-1-3-6(4-2-5)10(12)13/h1-4H,8H2,(H,9,11)",pKa1,2.69,25,Mixed constant(?),E3bg,Uncertain,T43,,,"benzohydrazide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3692,NNC(=O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H7N3O3/c8-9-7(11)5-1-3-6(4-2-5)10(12)13/h1-4H,8H2,(H,9,11)",pK(NH),11.26,25,Mixed constant(?),O5,Uncertain,T43,,,"benzohydrazide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,25 (assumed), -serjeant3693,Cn1c(=O)c(=O)[nH]c2c(=O)nc(N)[nH]c21,"InChI=1S/C7H7N5O3/c1-12-3-2(9-5(14)6(12)15)4(13)11-7(8)10-3/h1H3,(H,9,14)(H3,8,10,11,13)",pKa1,7.95,20,C=0.00005,O5,Approximate,P56,,,"pteridine-4,6,7(1H,5H,8H)-trione, 2-amino-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3693,Cn1c(=O)c(=O)[nH]c2c(=O)nc(N)[nH]c21,"InChI=1S/C7H7N5O3/c1-12-3-2(9-5(14)6(12)15)4(13)11-7(8)10-3/h1H3,(H,9,14)(H3,8,10,11,13)",pKa2,10.2,20,C=0.00005,O5,Approximate,P56,,,"pteridine-4,6,7(1H,5H,8H)-trione, 2-amino-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3694,Cn1c(N)nc2[nH]c(=O)c(=O)[nH]c2c1=O,"InChI=1S/C7H7N5O3/c1-12-6(15)2-3(11-7(12)8)10-5(14)4(13)9-2/h1H3,(H,9,13)(H3,8,10,11,14)",pKa1,7.6,20,C=0.00005,O5,Approximate,P56,,,"pteridine-4,6,7(3H,5H,8H)-trione, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3694,Cn1c(N)nc2[nH]c(=O)c(=O)[nH]c2c1=O,"InChI=1S/C7H7N5O3/c1-12-6(15)2-3(11-7(12)8)10-5(14)4(13)9-2/h1H3,(H,9,13)(H3,8,10,11,14)",pKa2,10.95,20,C=0.00005,O5,Approximate,P56,,,"pteridine-4,6,7(3H,5H,8H)-trione, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3696,COc1c(O)cccc1[N+](=O)[O-],"InChI=1S/C7H7NO4/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4,9H,1H3",pKa1,7.83,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-3-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3697,COc1cc([N+](=O)[O-])ccc1O,"InChI=1S/C7H7NO4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3",pKa1,6.63,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3698,COc1ccc([N+](=O)[O-])cc1O,"InChI=1S/C7H7NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3",pKa1,8,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3699,COc1cccc([N+](=O)[O-])c1O,"InChI=1S/C7H7NO4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3",pKa1,6.84,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-6-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3700,COc1cc(O)ccc1[N+](=O)[O-],"InChI=1S/C7H7NO4/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,9H,1H3",pKa1,6.1,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 3-methoxy-4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3701,COc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.09,25,"C=0.0001-0.00001, I=0.1, mixed constant",O5,Approximate,H11,,,"phenol, 5-methoxy-2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3701,COc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,6.54,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 5-methoxy-2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3702,COc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C7H7NO4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3",pKa1,7.31,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"phenol, 4-methoxy-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3702,COc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C7H7NO4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3",pKa1,7.54,10,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3702,COc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C7H7NO4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3",pKa1,7.47,20,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3702,COc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C7H7NO4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3",pKa1,7.4,30,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3702,COc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C7H7NO4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3",pKa1,7.47,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 4-methoxy-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3703,COc1ccc(O)cc1[N+](=O)[O-],"InChI=1S/C7H7NO4/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,9H,1H3",pKa1,8.8,10,I=0.1(KCl),O5,Approximate,S111,,,"phenol, 4-methoxy-3-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3703,COc1ccc(O)cc1[N+](=O)[O-],"InChI=1S/C7H7NO4/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,9H,1H3",pKa1,8.68,20,I=0.1(KCl),O5,Approximate,S111,,,"phenol, 4-methoxy-3-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3703,COc1ccc(O)cc1[N+](=O)[O-],"InChI=1S/C7H7NO4/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,9H,1H3",pKa1,8.68,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 4-methoxy-3-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3704,COc1cc[n+]([O-])c(C(=O)O)c1,"InChI=1S/C7H7NO4/c1-12-5-2-3-8(11)6(4-5)7(9)10/h2-4H,1H3,(H,9,10)",pKa1,4.4,,C=0.04 or 0.001(?),E,,K51,,,"2-Pyridinecarboxylic acid, N-oxide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3705,COc1cc[n+]([O-])cc1C(=O)O,"InChI=1S/C7H7NO4/c1-12-6-2-3-8(11)4-5(6)7(9)10/h2-4H,1H3,(H,9,10)",pKaH(N+-OH),2.88,,Conditions not stated,E,Uncertain,D52,,,"3-Pyridinecarboxylic acid, N-oxide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3706,O=C(O)c1ccccc1P(O)O,"InChI=1S/C7H7O4P/c8-7(9)5-3-1-2-4-6(5)12(10)11/h1-4,10-11H,(H,8,9)",pKa1,1.32,25,"C=0.05, mixed constants",E3bg,Uncertain,Q1,,,"benzoic acid, 2-dihydroxyphosphino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3706,O=C(O)c1ccccc1P(O)O,"InChI=1S/C7H7O4P/c8-7(9)5-3-1-2-4-6(5)12(10)11/h1-4,10-11H,(H,8,9)",pKa2,4.06,25,"C=0.05, mixed constants",E3bg,Uncertain,Q1,,,"benzoic acid, 2-dihydroxyphosphino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3707,O=C(O)c1ccccc1OP(=O)(O)O,"InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa1,1.35,27,,E3d,Uncertain,C32,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3707,O=C(O)c1ccccc1OP(=O)(O)O,"InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa2,3.87,27,,E3d,Uncertain,C32,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3707,O=C(O)c1ccccc1OP(=O)(O)O,"InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa3,6.74,27,,E3d,Uncertain,C32,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3707,O=C(O)c1ccccc1OP(=O)(O)O,"InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa2,3.73,26,I=0.1,E3bg,Approximate,C33,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), -serjeant3707,O=C(O)c1ccccc1OP(=O)(O)O,"InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa3,6.51,26,I=0.1,E3bg,Approximate,C33,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), -serjeant3707,O=C(O)c1ccccc1OP(=O)(O)O,"InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa2,3.69,25,I=0.1(KNO3),E3bg,Approximate,M99,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3707,O=C(O)c1ccccc1OP(=O)(O)O,"InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa3,6.61,25,I=0.1(KNO3),E3bg,Approximate,M99,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3707,O=C(O)c1ccccc1OP(=O)(O)O,"InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa2,3.6,34.9,I=0.1(KNO3),E3bg,Approximate,M99,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3707,O=C(O)c1ccccc1OP(=O)(O)O,"InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa3,6.45,34.9,I=0.1(KNO3),E3bg,Approximate,M99,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3708,O=C(O)c1cccc(OP(=O)(O)O)c1,"InChI=1S/C7H7O6P/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa1,0.85,26,"C=0.1, I=0.1",E3bg,Uncertain,C31,,,"benzoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3708,O=C(O)c1cccc(OP(=O)(O)O)c1,"InChI=1S/C7H7O6P/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa2,3.91,26,"C=0.01, I=0.1 -pK1 was determined in 10% dioxan-water. Value was corrected to 100% water",E3bg,Approximate,C31,,,"benzoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), -serjeant3708,O=C(O)c1cccc(OP(=O)(O)O)c1,"InChI=1S/C7H7O6P/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa3,5.9,26,"C=0.01, I=0.1 -pK1 was determined in 10% dioxan-water. Value was corrected to 100% water",E3bg,Approximate,C31,,,"benzoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), -serjeant3709,O=C(O)c1ccc(OP(=O)(O)O)cc1,"InChI=1S/C7H7O6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa1,0.88,26,"C=0.1, I=0.1",E3bg,Uncertain,C31,,,"benzoic acid, 4-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3709,O=C(O)c1ccc(OP(=O)(O)O)cc1,"InChI=1S/C7H7O6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa2,4.2,26,"C=0.01, I=0.1 -pK1 was determined in 10% dioxan-water. Value was corrected to 100% water",E3bg,Approximate,C31,,,"benzoic acid, 4-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), -serjeant3709,O=C(O)c1ccc(OP(=O)(O)O)cc1,"InChI=1S/C7H7O6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa3,5.9,26,"C=0.01, I=0.1 -pK1 was determined in 10% dioxan-water. Value was corrected to 100% water",E3bg,Approximate,C31,,,"benzoic acid, 4-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), -serjeant3710,NC(=S)c1ccccc1,"InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)",pKa1,12.8,not_stated,C=0.00001,O5,Uncertain,W4,,,Benzenecarbothioamide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiobenzamide,serjeant,,A,, -serjeant3711,NC(=NO)c1ccccc1,"InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)",pKaH1,5.1,,I=0.2,E,Approximate,M47,,,Benzenecarboxamide oxime,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3711,NC(=NO)c1ccccc1,"InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)",pKa1,11.83,,I=0.2,E,Approximate,M47,,,Benzenecarboxamide oxime,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3712,NNC(=O)c1ccccc1,"InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)",pKa1,3.05,25,Mixed constant(?),E3bg,Uncertain,T43,,,Benzohydrazide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3712,NNC(=O)c1ccccc1,"InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)",pK(NH),12.52,25,Mixed constant(?),O5,Uncertain,T43,,,Benzohydrazide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant3713,CCc1n[nH]c2nc(N)nc(=O)c-2n1,"InChI=1S/C7H8N6O/c1-2-3-9-4-5(13-12-3)10-7(8)11-6(4)14/h2H2,1H3,(H3,8,10,11,13,14)",pKaH1,1.15,20,"I=0.01, mixed constants",O5,Approximate,B139,,,"pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one, 7-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3713,CCc1n[nH]c2nc(N)nc(=O)c-2n1,"InChI=1S/C7H8N6O/c1-2-3-9-4-5(13-12-3)10-7(8)11-6(4)14/h2H2,1H3,(H3,8,10,11,13,14)",pKa1,7,20,"I=0.01, mixed constants",O5,Approximate,B139,,,"pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one, 7-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3714,COc1cccc(S)c1,"InChI=1S/C7H8OS/c1-8-6-3-2-4-7(9)5-6/h2-5,9H,1H3",pKa1,6.385,25,m=0.0001,O5a,Reliable,D28,,,"benzenethiol, 3-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3715,COc1ccc(S)cc1,"InChI=1S/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3",pKa1,6.775,25,"m=0.001, I<0.15",O5a,Reliable,D28,,,"benzenethiol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3716,CSc1ccccc1O,"InChI=1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",pKa1,9.3,,Conditions not stated,O5,Uncertain,B179,,,"phenol, 2-methylthio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3717,CSc1cccc(O)c1,"InChI=1S/C7H8OS/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.42,25,,E3ag,Approximate,B104,,,"phenol, 3-methylthio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3718,CSc1ccc(O)cc1,"InChI=1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,9.47,25,"I=0.1 (KCl), mixed constant",E3ag,Approximate,B104,,,"phenol, 4-methylthio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3718,CSc1ccc(O)cc1,"InChI=1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,9.53,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-methylthio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3719,NC(=O)c1cc(N)ccc1O,"InChI=1S/C7H8N2O2/c8-4-1-2-6(10)5(3-4)7(9)11/h1-3,10H,8H2,(H2,9,11)",pKa1,9.11,25,"I=1.0(NaClO4), mixed constant",O5,Uncertain,A11,,,"benzenecarboxamide, 3-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3720,Nc1ccccc1C(=O)NO,"InChI=1S/C7H8N2O2/c8-6-4-2-1-3-5(6)7(10)9-11/h1-4,11H,8H2,(H,9,10)",pKa1,9,30,,E3bg,Uncertain,S117,,,"benzohydroxamic acid, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3721,Nc1ccc(C(=O)NO)cc1,"InChI=1S/C7H8N2O2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,8H2,(H,9,10)",pKa1,9.42,25,C=0.01 (?),E3bg,Approximate,A10,,,"benzohydroxamic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3721,Nc1ccc(C(=O)NO)cc1,"InChI=1S/C7H8N2O2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,8H2,(H,9,10)",pKa1,9.32,not_stated,"C=0.04, I=0.1(KCl)",E3bg,Uncertain,H2,,,"benzohydroxamic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3721,Nc1ccc(C(=O)NO)cc1,"InChI=1S/C7H8N2O2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,8H2,(H,9,10)",pKa1,9.32,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,"benzohydroxamic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3722,CON=C1C=CC(=NO)C=C1,"InChI=1S/C7H8N2O2/c1-11-9-7-4-2-6(8-10)3-5-7/h2-5,10H,1H3",pKa1,9.2,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone dioxime 1-O-methyl ether",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3724,Cn1c(=O)c2[nH]cnc2n(C)c1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",pKa1,8.68,20,Conditions not stated,E3bg,Approximate,P55,,,"purine-2,6(1H,3H)-dione, 1,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3724,Cn1c(=O)c2[nH]cnc2n(C)c1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",pKa1,8.5,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 1,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3725,Cn1c(=O)[nH]c2ncn(C)c2c1=O,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)",pKa1,8.6,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 1,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3726,Cn1c(=O)[nH]c2c(ncn2C)c1=O,"InChI=1S/C7H8N4O2/c1-10-3-8-4-5(10)9-7(13)11(2)6(4)12/h3H,1-2H3,(H,9,13)",pKa1,5.99,20,Conditions not stated,E3bg,Approximate,P55,,,"purine-2,6(1H,3H)-dione, 1,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3726,Cn1c(=O)[nH]c2c(ncn2C)c1=O,"InChI=1S/C7H8N4O2/c1-10-3-8-4-5(10)9-7(13)11(2)6(4)12/h3H,1-2H3,(H,9,13)",pKa1,6.3,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 1,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3727,Cn1cnc2c1c(=O)[nH]c(=O)n2C,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",pKa1,10,20,Conditions not stated,E3bg,Approximate,P55,,,"purine-2,6(1H,3H)-dione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3727,Cn1cnc2c1c(=O)[nH]c(=O)n2C,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",pKa1,11,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3728,Cn1cnc2c(=O)[nH]c(=O)n(C)c21,"InChI=1S/C7H8N4O2/c1-10-3-8-4-5(12)9-7(13)11(2)6(4)10/h3H,1-2H3,(H,9,12,13)",pKa1,10.14,20,Conditions not stated,E3bg,Approximate,P55,,,"purine-2,6(1H,3H)-dione, 3,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3728,Cn1cnc2c(=O)[nH]c(=O)n(C)c21,"InChI=1S/C7H8N4O2/c1-10-3-8-4-5(12)9-7(13)11(2)6(4)10/h3H,1-2H3,(H,9,12,13)",pKa1,10.5,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 3,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3729,Cc1nc2c(=O)[nH]c(=O)[nH]c2n1C,"InChI=1S/C7H8N4O2/c1-3-8-4-5(11(3)2)9-7(13)10-6(4)12/h1-2H3,(H2,9,10,12,13)",pKa1,6.2,20,C=0.001,E3bg,Approximate,P49,,,"purine-2,6(1H,3H)-dione, 8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3730,CCn1cnc2c(=O)[nH]c(=O)[nH]c21,"InChI=1S/C7H8N4O2/c1-2-11-3-8-4-5(11)9-7(13)10-6(4)12/h3H,2H2,1H3,(H2,9,10,12,13)",pKa1,6.14,20,C=0.001,E3bg,Approximate,P53,,,"purine-2,6(1H,3H)-dione, 9-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3731,Cn1c(=O)c2cn[nH]c2n(C)c1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(3-8-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",pKa1,9.26,20,C=0.001,E3bg,Approximate,P59,,,"1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, 5,7-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3732,Cc1ccc(S(=O)O)cc1,"InChI=1S/C7H8O2S/c1-6-2-4-7(5-3-6)10(8)9/h2-5H,1H3,(H,8,9)",pKa1,2.8,25,I=0.005,E3bg,Uncertain,D23,,,"benzenesulfinic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3732,Cc1ccc(S(=O)O)cc1,"InChI=1S/C7H8O2S/c1-6-2-4-7(5-3-6)10(8)9/h2-5H,1H3,(H,8,9)",pKa1,1.99,25,I=0.005,E3bg,Uncertain,B179,,,"benzenesulfinic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3733,O=S(O)Cc1ccccc1,"InChI=1S/C7H8O2S/c8-10(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9)",pKa1,1.45,20,"C=0.1, mixed constant",E3bg,Approximate,R54,,,"methanesulfinic acid, phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3734,CS(=O)c1ccccc1O,"InChI=1S/C7H8O2S/c1-10(9)7-5-3-2-4-6(7)8/h2-5,8H,1H3",pKa1,7.6,25,Conditions not stated,E3bg,Approximate,F25,,,"phenol, 2-methylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3734,CS(=O)c1ccccc1O,"InChI=1S/C7H8O2S/c1-10(9)7-5-3-2-4-6(7)8/h2-5,8H,1H3",pKa1,~7.8,,Conditions not stated,O5,Uncertain,B179,,,"phenol, 2-methylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3735,CS(=O)c1cccc(O)c1,"InChI=1S/C7H8O2S/c1-10(9)7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,8.75,25,I=0.01,E3bg,Approximate,B105,,,"phenol, 3-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3735,CS(=O)c1cccc(O)c1,"InChI=1S/C7H8O2S/c1-10(9)7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,8.79,25,I=0.01,E3bg,Approximate,F25,,,"phenol, 3-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3736,CS(=O)c1ccc(O)cc1,"InChI=1S/C7H8O2S/c1-10(9)7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,8.28,25,Mixed constant,E3bg,Approximate,B105,,,"phenol, 4-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3736,CS(=O)c1ccc(O)cc1,"InChI=1S/C7H8O2S/c1-10(9)7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,8.43,25,Mixed constant,E3bg,Approximate,F25,,,"phenol, 4-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3737,CCc1ccc(C(=O)O)s1,"InChI=1S/C7H8O2S/c1-2-5-3-4-6(10-5)7(8)9/h3-4H,2H2,1H3,(H,8,9)",pKa1,3.7,25,C=0.005; mixed constant,E3bg,Approximate,B188,Value in mixed solvent is also given,,5-ethyl-2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3738,Cc1ccc([Se](=O)O)cc1,"InChI=1S/C7H8O2Se/c1-6-2-4-7(5-3-6)10(8)9/h2-5H,1H3,(H,8,9)",pKa1,4.55,25,"I=0.005, 4% methanol",E3bg,Approximate,D23,,,"benzeneseleninic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% methanol -serjeant3739,C=CCc1c(O)[nH]c(=O)[nH]c1=O,"InChI=1S/C7H8N2O3/c1-2-3-4-5(10)8-7(12)9-6(4)11/h2H,1,3H2,(H3,8,9,10,11,12)",pKa1,4.78,25,,E3bg,Approximate,M80,Thermodynamic quantities are also given,,"pyrimidine-2,4(1H,3H)-dione, 5-allyl-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3740,CNC(=O)c1nc(C=O)c(N)[nH]c1=O,"InChI=1S/C7H8N4O3/c1-9-6(13)4-7(14)11-5(8)3(2-12)10-4/h2H,1H3,(H,9,13)(H3,8,11,14)",pKa1,6.01,20,"C=0.0001, I=0.01, mixed constant",O5,Approximate,A39,,,"2-Pyrazinecarboxamide, 5-amino-6-formyl-3,4-dihydro-N-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3741,O=c1[nH]c(=O)c2ncn(CCO)c2[nH]1,"InChI=1S/C7H8N4O3/c12-2-1-11-3-8-4-5(11)9-7(14)10-6(4)13/h3,12H,1-2H2,(H2,9,10,13,14)",pKa1,5.93,20,C=0.001,E3bg,Approximate,P53,,,"purine-2,6(1H,3H)-dione, 9-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3742,Cn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O,"InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)",pKa1,5.75,not_stated,Mixed constant,O5,Uncertain,B65,,,"purine-2,6,8(1H,3H,7H)-trione, 1,3-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3743,Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O,"InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)",pKa1,5.5,not_stated,Mixed constants,O5,Uncertain,D38,,,"purine-2,6,8(1H,3H,7H)-trione, 1,7-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3743,Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O,"InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)",pKa2,10.6,not_stated,Mixed constants,O5,Uncertain,D38,,,"purine-2,6,8(1H,3H,7H)-trione, 1,7-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3743,Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O,"InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)",pKa1,5.7,,Conditions not stated,O5,Uncertain,J13,,,"purine-2,6,8(1H,3H,7H)-trione, 1,7-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3743,Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O,"InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)",pKa2,10.9,,Conditions not stated,O5,Uncertain,J13,,,"purine-2,6,8(1H,3H,7H)-trione, 1,7-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3744,Cn1c(=O)[nH]c(=O)c2c1[nH]c(=O)n2C,"InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)",pKa1,5.5,not_stated,Mixed constant,O5,Uncertain,B65,,,"purine-2,6,8(1H,3H,7H)-trione, 3,7-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3744,Cn1c(=O)[nH]c(=O)c2c1[nH]c(=O)n2C,"InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)",pKa2,>12,not_stated,Mixed constant,O5,Uncertain,B65,,,"purine-2,6,8(1H,3H,7H)-trione, 3,7-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3745,COc1ccc(S(=O)O)cc1,"InChI=1S/C7H8O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5H,1H3,(H,8,9)",pKa1,2.72,25,I=0.005,E3bg,Uncertain,D23,,,"benzenesulfinic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3746,Cc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)",pKa1,-1.34,25,Saturated aq. solution,NMR,Very uncertain,D39,,,"benzenesulfonic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3746a,CS(=O)(=O)c1ccc(O)cc1,"InChI=1S/C7H8O3S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,7.72,25,No details,,Uncertain,C76,,,"phenol, 4-mesyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3747,Cn1c(C(=O)O)cc(=O)n(C)c1=O,"InChI=1S/C7H8N2O4/c1-8-4(6(11)12)3-5(10)9(2)7(8)13/h3H,1-2H3,(H,11,12)",pKa1,0.8,,Conditions not stated,O5,Uncertain,F34,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3748,Cc1cccc(C(N)=S)n1,"InChI=1S/C7H8N2S/c1-5-3-2-4-6(9-5)7(8)10/h2-4H,1H3,(H2,8,10)",pKa1,12.62,25,"C=0.0001, I=0.07(KCl), mixed constant",O5,Approximate,T42,,,"2-Pyridinecarbothioamide, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3748,Cc1cccc(C(N)=S)n1,"InChI=1S/C7H8N2S/c1-5-3-2-4-6(9-5)7(8)10/h2-4H,1H3,(H2,8,10)",pKa1,12.75,25,"C=0.0001, I=0.07(KCl), mixed constant",O5,Approximate,T42,,,"2-Pyridinecarbothioamide, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3749,CSc1ncc2[nH]c(C)nc2n1,"InChI=1S/C7H8N4S/c1-4-9-5-3-8-7(12-2)11-6(5)10-4/h3H,1-2H3,(H,8,9,10,11)",pKaH2,-1.03,20,"C<0.0001, I=0.01",O5,Uncertain,B138,,,"purine, 8-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3749,CSc1ncc2[nH]c(C)nc2n1,"InChI=1S/C7H8N4S/c1-4-9-5-3-8-7(12-2)11-6(5)10-4/h3H,1-2H3,(H,8,9,10,11)",pKaH1,2.83,20,"C<0.0001, I=0.01",O5,Approximate,B138,,,"purine, 8-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,20 (assumed), -serjeant3749,CSc1ncc2[nH]c(C)nc2n1,"InChI=1S/C7H8N4S/c1-4-9-5-3-8-7(12-2)11-6(5)10-4/h3H,1-2H3,(H,8,9,10,11)",pKa1,9.58,20,"C<0.0001, I=0.01",O5,Approximate,B138,,,"purine, 8-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3750,NCc1ccccc1O,"InChI=1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5,8H2",pK(OH),8.89,25,"I=0.1 (KCl), mixed constant",O5,Approximate,E20,,,"phenol, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant3751,NCc1cccc(O)c1,"InChI=1S/C7H9NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H,5,8H2",pK(OH),9.06,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"phenol, 3-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant3752,NCc1ccc(O)cc1,"InChI=1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5,8H2",pK(OH),9.14,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"phenol, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant3753,NNC(=O)Cc1ccncc1,"InChI=1S/C7H9N3O/c8-10-7(11)5-6-1-3-9-4-2-6/h1-4H,5,8H2,(H,10,11)",pK(NH),11.07,25,Mixed constant (?),E3bg,Uncertain,T43,,,"acetohydrazide, 2-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant3754,CN(O)N=Nc1ccccc1,"InChI=1S/C7H9N3O/c1-10(11)9-8-7-5-3-2-4-6-7/h2-6,11H,1H3",pKa1,12.11,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 3-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3755,CC1=Nc2c([nH]c(N)nc2=O)NC1,"InChI=1S/C7H9N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H2,1H3,(H4,8,9,11,12,13)",pKaH1,3.2,22,"I=0.1, mixed constants",O5,Uncertain,W26,,,"pteridin-4(1H)-one, 2-amino-7,8-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3755,CC1=Nc2c([nH]c(N)nc2=O)NC1,"InChI=1S/C7H9N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H2,1H3,(H4,8,9,11,12,13)",pKa1,10.6,22,C=0.01-0.02,E3bg,Uncertain,W26,,,"pteridin-4(1H)-one, 2-amino-7,8-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,22 (assumed), -serjeant3756a,[C@@H]12C(NC([C@H]2CCC1)=O)=O,"InChI=1S/C7H9NO2/c9-6-4-2-1-3-5(4)7(10)8-6/h4-5H,1-3H2,(H,8,9,10)/t4-,5+",pKa1,9.53,,Conditions not stated,E3bg,Uncertain,C62,,,"3-Azabicyclo[3.3.0]octane-2,4-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3757,NCc1cccc(O)c1O,"InChI=1S/C7H9NO2/c8-4-5-2-1-3-6(9)7(5)10/h1-3,9-10H,4,8H2",pKa1,8.3,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"1,2-Benzenediol, 3-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3758,NCc1ccc(O)c(O)c1,"InChI=1S/C7H9NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H,4,8H2",pKa1,8.6,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"1,2-Benzenediol, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3759,COc1ccc(O)c(N)c1,"InChI=1S/C7H9NO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3",pKa1,10.2,10,"I=0.1 (KCl), mixed constant",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 2-amino-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3759,COc1ccc(O)c(N)c1,"InChI=1S/C7H9NO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3",pKa1,10.07,20,"I=0.1 (KCl), mixed constant",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 2-amino-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3759,COc1ccc(O)c(N)c1,"InChI=1S/C7H9NO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3",pKa1,9.94,30,"I=0.1 (KCl), mixed constant",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 2-amino-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3759,COc1ccc(O)c(N)c1,"InChI=1S/C7H9NO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3",pKa1,10.07,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 2-amino-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3761,Cc1ccc(P(O)O)cc1,"InChI=1S/C7H9O2P/c1-6-2-4-7(5-3-6)10(8)9/h2-5,8-9H,1H3",pKa1,1.83,25,"C=0.05, mixed constant",E3bg,Uncertain,Q1,,,"phenylphosphonous acid, 4-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3762,Cc1cc(=O)n(O)c(O)c1C,"InChI=1S/C7H9NO3/c1-4-3-6(9)8(11)7(10)5(4)2/h3,10-11H,1-2H3",pKa1,5.05,,Conditions not stated,E3bg,Uncertain,A50,,,"pyridin-2(1H)-one, 1,6-dihydroxy-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3762,Cc1cc(=O)n(O)c(O)c1C,"InChI=1S/C7H9NO3/c1-4-3-6(9)8(11)7(10)5(4)2/h3,10-11H,1-2H3",pKa2,10.35,,Conditions not stated,E3bg,Uncertain,A50,,,"pyridin-2(1H)-one, 1,6-dihydroxy-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3763,NC(=O)C(C(N)=O)C1NC(=O)Nc2nn[nH]c21,"InChI=1S/C7H9N7O3/c8-4(15)1(5(9)16)2-3-6(13-14-12-3)11-7(17)10-2/h1-2H,(H2,8,15)(H2,9,16)(H3,10,11,12,13,14,17)",pKa1,7.84,20,C=0.00002,O5,Approximate,A33,,,"propanediamide, 2-(4,5,6,7-tetrahydro-5-oxo-1H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3764,O=P(O)(O)Cc1ccccc1,"InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa1,1.8,17,C=0.02,E3bg,Uncertain,L21,,,Benzylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3764,O=P(O)(O)Cc1ccccc1,"InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa2,7.4,17,C=0.02,E3bg,Uncertain,L21,,,Benzylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3764,O=P(O)(O)Cc1ccccc1,"InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa1,2.3,not_stated,C=0.05,E3bg,Uncertain,C38,Value in mixed solvent is also given,,Benzylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3764,O=P(O)(O)Cc1ccccc1,"InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa2,7.55,not_stated,C=0.05,E3bg,Uncertain,C38,Value in mixed solvent is also given,,Benzylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3764a,CP(=O)(O)Oc1ccccc1,"InChI=1S/C7H9O3P/c1-11(8,9)10-7-5-3-2-4-6-7/h2-6H,1H3,(H,8,9)",pKa1,1.39,not_stated,C=0.1,E3bg,Uncertain,B44,,,Phenyl hydrogen methylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3764a,CP(=O)(O)Oc1ccccc1,"InChI=1S/C7H9O3P/c1-11(8,9)10-7-5-3-2-4-6-7/h2-6H,1H3,(H,8,9)",pKa1,1.47,not_stated,C=0.001,O5,Uncertain,B44,,,Phenyl hydrogen methylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3765,O=[As](O)(O)Cc1ccccc1,"InChI=1S/C7H9AsO3/c9-8(10,11)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)",pKa1,4.43,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Benzylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3765,O=[As](O)(O)Cc1ccccc1,"InChI=1S/C7H9AsO3/c9-8(10,11)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)",pKa2,7.51,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Benzylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3766,CCOC(=O)C1=C(O)CNC1=O,"InChI=1S/C7H9NO4/c1-2-12-7(11)5-4(9)3-8-6(5)10/h9H,2-3H2,1H3,(H,8,10)",pKa1,2.34,,Conditions not stated,O5,Uncertain,M109,,,Ethyl 4-hydroxy-2-oxo-3-pyrroline-3-carboxylate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3768,O=P(O)(O)OCc1ccccc1,"InChI=1S/C7H9O4P/c8-12(9,10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa1,1.59,,C=0.0008-0.0011,O2,Approximate,K66,,,Benzyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3768,O=P(O)(O)OCc1ccccc1,"InChI=1S/C7H9O4P/c8-12(9,10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa2,6.12,,C=0.0008-0.0011,O2,Approximate,K66,,,Benzyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3769,O=P(O)(O)COc1ccccc1,"InChI=1S/C7H9O4P/c8-12(9,10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa1,1.37,20,Mixed constants (?),O5,Approximate,P60,,,Phenoxymethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3769,O=P(O)(O)COc1ccccc1,"InChI=1S/C7H9O4P/c8-12(9,10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa2,6.84,20,I=0.02,E3bg,Approximate,P60,,,Phenoxymethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,20 (assumed), -serjeant3769,O=P(O)(O)COc1ccccc1,"InChI=1S/C7H9O4P/c8-12(9,10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa2,6.82,20,I=0.01-0.02,O5,Approximate,P60,,,Phenoxymethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,20 (assumed), -serjeant3769,O=P(O)(O)COc1ccccc1,"InChI=1S/C7H9O4P/c8-12(9,10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa1,1.38,not_stated,Mixed constants (?),,,M51,,,Phenoxymethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3769,O=P(O)(O)COc1ccccc1,"InChI=1S/C7H9O4P/c8-12(9,10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa2,6.75,not_stated,Mixed constants (?),,,M51,,,Phenoxymethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3770,Cc1ccc(OP(=O)(O)O)cc1,"InChI=1S/C7H9O4P/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H2,8,9,10)",pKa1,1.64,not_stated,"C=0.005, I=0.025, mixed constants, 7% ethanol",E3bg,Uncertain,M57,,,p-Tolyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol -serjeant3770,Cc1ccc(OP(=O)(O)O)cc1,"InChI=1S/C7H9O4P/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H2,8,9,10)",pKa2,6.45,not_stated,"C=0.005, I=0.025, mixed constants, 7% ethanol",E3bg,Uncertain,M57,,,p-Tolyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol -serjeant3771,Cc1cc(C)n(CC(=O)O)n1,"InChI=1S/C7H10N2O2/c1-5-3-6(2)9(8-5)4-7(10)11/h3H,4H2,1-2H3,(H,10,11)",pKa1,3.9,25,C=0.01,E3bg,Uncertain,H1,,,"acetic acid, 2-(3,5-dimethyl-1-pyrazolyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,room temp., -serjeant3772,Cc1c(C)n(C)c(=O)[nH]c1=O,"InChI=1S/C7H10N2O2/c1-4-5(2)9(3)7(11)8-6(4)10/h1-3H3,(H,8,10,11)",pKa1,10.4,,,,,D48,,,"pyrimidine-2,4(1H,3H)-dione, 1,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3773,Cc1[nH]c(=O)n(C)c(=O)c1C,"InChI=1S/C7H10N2O2/c1-4-5(2)8-7(11)9(3)6(4)10/h1-3H3,(H,8,11)",pKa1,10.8,,,,,D48,,,"pyrimidine-2,4(1H,3H)-dione, 3,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3774,Nc1nccc(CC(N)C(=O)O)n1,"InChI=1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)",pKaH2,2.4,,Conditions not stated,E3bg,Uncertain,B46,,,"propanoic acid, 2-amino-3-(2-amino-4-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,Lathytine,serjeant,,AH,, -serjeant3774,Nc1nccc(CC(N)C(=O)O)n1,"InChI=1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)",pKaH1,4.1,,Conditions not stated,E3bg,Uncertain,B46,,,"propanoic acid, 2-amino-3-(2-amino-4-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,Lathytine,serjeant,,AH,, -serjeant3774,Nc1nccc(CC(N)C(=O)O)n1,"InChI=1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)",pKa1,9,,Conditions not stated,E3bg,Uncertain,B46,,,"propanoic acid, 2-amino-3-(2-amino-4-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,Lathytine,serjeant,,A,, -serjeant3775,CC1CC(=NO)C(=O)C(=NO)C1,"InChI=1S/C7H10N2O3/c1-4-2-5(8-11)7(10)6(3-4)9-12/h4,11-12H,2-3H2,1H3",pKa1,8.5,25,"C=0.01, I=0.1(KCl)",E3bg,Uncertain,J11,,,"1,2,3-Cyclohexanetrione, 1,3-dioxime, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3776,CC1(C(=O)O)CCC(C#N)N1O,"InChI=1S/C7H10N2O3/c1-7(6(10)11)3-2-5(4-8)9(7)12/h5,12H,2-3H2,1H3,(H,10,11)",pKa1,3.6,,Conditions not stated,E3bg,Uncertain,B101,,,"2-Pyrrolidinecarboxylic acid, 5-cyano-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3777,O=C(O)C1CCC(=NO)C(=NO)C1,"InChI=1S/C7H10N2O4/c10-7(11)4-1-2-5(8-12)6(3-4)9-13/h4,12-13H,1-3H2,(H,10,11)",pKa1,4.85,not_stated,,E3bg,Uncertain,B19,,,"cyclohexanecarboxylic acid, 3,4-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3777,O=C(O)C1CCC(=NO)C(=NO)C1,"InChI=1S/C7H10N2O4/c10-7(11)4-1-2-5(8-12)6(3-4)9-13/h4,12-13H,1-3H2,(H,10,11)",pKa2,10.45,not_stated,,O5,Uncertain,B19,,,"cyclohexanecarboxylic acid, 3,4-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3777,O=C(O)C1CCC(=NO)C(=NO)C1,"InChI=1S/C7H10N2O4/c10-7(11)4-1-2-5(8-12)6(3-4)9-13/h4,12-13H,1-3H2,(H,10,11)",pKa3,12.37,not_stated,,O5,Uncertain,B19,,,"cyclohexanecarboxylic acid, 3,4-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3779,O=C(O)CCC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H10N2O8/c10-5(11)1-3-7(8(14)15,9(16)17)4-2-6(12)13/h1-4H2,(H,10,11)(H,12,13)",pKa1,3.52,21,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,"heptanedioic acid, 4,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3779,O=C(O)CCC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H10N2O8/c10-5(11)1-3-7(8(14)15,9(16)17)4-2-6(12)13/h1-4H2,(H,10,11)(H,12,13)",pKa2,4.96,21,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,"heptanedioic acid, 4,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3780,COC(=O)CCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H10N4O10/c1-21-6(12)2-3-7(10(17)18,11(19)20)4-5(8(13)14)9(15)16/h5H,2-4H2,1H3",pKa1,1.13,20,"Aq. HClO4 solution, Ho scale",O6,Uncertain,T58a,,,"Methyl 4,4,6,6-tetranitrohexanoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,HClO4 -serjeant3781,CNc1nc(=O)n(C)cc1C,"InChI=1S/C7H11N3O/c1-5-4-10(3)7(11)9-6(5)8-2/h4H,1-3H3,(H,8,9,11)",pKa1,4.57,20,,O5,Uncertain,K65,,,"pyrimidin-2(1H)-one, 1,5-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3782,CN(C)c1ccn(C)c(=O)n1,"InChI=1S/C7H11N3O/c1-9(2)6-4-5-10(3)7(11)8-6/h4-5H,1-3H3",pKa1,4.2,22,,O5,Uncertain,S141,,,"pyrimidin-2(1H)-one, 4-dimethylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3783,CC1CNc2[nH]c(N)nc(=O)c2N1,"InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3,10H,2H2,1H3,(H4,8,9,11,12,13)",pKaH1,5.4,22,C=0.01-0.02,E3bg,Uncertain,W26,,,"pteridin-4(1H)-one, 2-amino-5,6,7,8-tetrahydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3783,CC1CNc2[nH]c(N)nc(=O)c2N1,"InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3,10H,2H2,1H3,(H4,8,9,11,12,13)",pKa1,10.5,22,C=0.01-0.02,E3bg,Uncertain,W26,,,"pteridin-4(1H)-one, 2-amino-5,6,7,8-tetrahydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3785,Cc1cn(C)c(=O)nc1NNC(N)=O,"InChI=1S/C7H11N5O2/c1-4-3-12(2)7(14)9-5(4)10-11-6(8)13/h3H,1-2H3,(H3,8,11,13)(H,9,10,14)",pKa1,3.6,,Conditions not stated,O5,Uncertain,J8,,,"pyrimidin-2(1H)-one, 1,5-dimethyl-4-semicarbazido-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3786b,Cl[C@@H]1CC[C@H](CC1)C(=O)O,"InChI=1S/C7H11ClO2/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4H2,(H,9,10)/t5-,6-",pKa1,4.58,25,C=0.01,E3bg,Approximate,S69,Values in mixed solvents are also given,,"cyclohexanecarboxylic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3787,CC1CC(=NO)C(=NO)C(=NO)C1,"InChI=1S/C7H11N3O3/c1-4-2-5(8-11)7(10-13)6(3-4)9-12/h4,11-13H,2-3H2,1H3",pKa1,8.16,25,Concentration constants,E3d,Uncertain,H4,,,"1,2,3-Cyclohexanetrione, trioxime, 5-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3787,CC1CC(=NO)C(=NO)C(=NO)C1,"InChI=1S/C7H11N3O3/c1-4-2-5(8-11)7(10-13)6(3-4)9-12/h4,11-13H,2-3H2,1H3",pKa2,11.3,25,Concentration constants,E3d,Uncertain,H4,,,"1,2,3-Cyclohexanetrione, trioxime, 5-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3787,CC1CC(=NO)C(=NO)C(=NO)C1,"InChI=1S/C7H11N3O3/c1-4-2-5(8-11)7(10-13)6(3-4)9-12/h4,11-13H,2-3H2,1H3",pKa1,8,25,"C=0.01, I=0.1 (KCl)",E3bg,Uncertain,J11,,,"1,2,3-Cyclohexanetrione, trioxime, 5-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3788,CONc1cc(=O)n(C)c(=O)n1C,"InChI=1S/C7H11N3O3/c1-9-5(8-13-3)4-6(11)10(2)7(9)12/h4,8H,1-3H3",pKa1,10.58,20,C=0.001,E3bg,Approximate,P51,,,"pyrimidine-2,4(1H,3H)-dione, 6-methoxyamino-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3789,C=CCN(CC(=O)O)CC(=O)O,"InChI=1S/C7H11NO4/c1-2-3-8(4-6(9)10)5-7(11)12/h2H,1,3-5H2,(H,9,10)(H,11,12)",pKaH1,2.43,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-allyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-allyl",serjeant,,AH,, -serjeant3789,C=CCN(CC(=O)O)CC(=O)O,"InChI=1S/C7H11NO4/c1-2-3-8(4-6(9)10)5-7(11)12/h2H,1,3-5H2,(H,9,10)(H,11,12)",pKa1,9.28,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-allyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-allyl",serjeant,,A,, -serjeant3790,O=C(O)C1CCCC(C(=O)O)N1,"InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)",pKaH1,2.87,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"2,6-Piperidinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant3790,O=C(O)C1CCCC(C(=O)O)N1,"InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)",pKa1,9.92,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"2,6-Piperidinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3792,O=C(O)CCN(CC(=O)O)CC(=O)O,"InChI=1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)",pKaH1,1.9,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,U8,,,3-carboxymethyl-3-Azahexanedioic acid,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-carboxyethyl)",serjeant,,AH,, -serjeant3792,O=C(O)CCN(CC(=O)O)CC(=O)O,"InChI=1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)",pKa1,3.71,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,U8,,,3-carboxymethyl-3-Azahexanedioic acid,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-carboxyethyl)",serjeant,,A,, -serjeant3792,O=C(O)CCN(CC(=O)O)CC(=O)O,"InChI=1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)",pKa2,9.61,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,U8,,,3-carboxymethyl-3-Azahexanedioic acid,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-carboxyethyl)",serjeant,,A,, -serjeant3793,CC(C(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C7H11NO6/c1-4(7(13)14)8(2-5(9)10)3-6(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)",pKaH1,1.57,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,I14,,,"3-Azapentanedioic acid,3-carboxymethyl-2-methyl-","['chemaxon_nickname1', 'manual_only_one']",2,"Iminodiacetic acid, N-(1-carboxyethyl)",serjeant,,AH,, -serjeant3793,CC(C(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C7H11NO6/c1-4(7(13)14)8(2-5(9)10)3-6(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)",pKa1,2.46,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid,3-carboxymethyl-2-methyl-","['chemaxon_nickname1', 'manual_only_one']",2,"Iminodiacetic acid, N-(1-carboxyethyl)",serjeant,,A,20 (assumed), -serjeant3793,CC(C(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C7H11NO6/c1-4(7(13)14)8(2-5(9)10)3-6(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)",pKa2,10.47,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid,3-carboxymethyl-2-methyl-","['chemaxon_nickname1', 'manual_only_one']",2,"Iminodiacetic acid, N-(1-carboxyethyl)",serjeant,,A,20 (assumed), -serjeant3794,O=C(O)CCC(CCC(=O)O)[N+](=O)[O-],"InChI=1S/C7H11NO6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)",pKa1,4,21,"C=0.01, mixed constant",E3bg,Uncertain,N37,,,"heptanedioic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3794,O=C(O)CCC(CCC(=O)O)[N+](=O)[O-],"InChI=1S/C7H11NO6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)",pKa2,5.24,21,"C=0.01, mixed constant",E3bg,Uncertain,N37,,,"heptanedioic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3795,O=C(O)CN(CC(=O)O)C(CO)C(=O)O,"InChI=1S/C7H11NO7/c9-3-4(7(14)15)8(1-5(10)11)2-6(12)13/h4,9H,1-3H2,(H,10,11)(H,12,13)(H,14,15)",pKaH1,2.2,20,,E,,E22,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-hydroxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"DL-Serine-N,N-diacetic acid",serjeant,,AH,, -serjeant3795,O=C(O)CN(CC(=O)O)C(CO)C(=O)O,"InChI=1S/C7H11NO7/c9-3-4(7(14)15)8(1-5(10)11)2-6(12)13/h4,9H,1-3H2,(H,10,11)(H,12,13)(H,14,15)",pKa1,2.62,20,,E,,E22,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-hydroxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"DL-Serine-N,N-diacetic acid",serjeant,,A,, -serjeant3795,O=C(O)CN(CC(=O)O)C(CO)C(=O)O,"InChI=1S/C7H11NO7/c9-3-4(7(14)15)8(1-5(10)11)2-6(12)13/h4,9H,1-3H2,(H,10,11)(H,12,13)(H,14,15)",pKa2,9.2,20,,E,,E22,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-hydroxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"DL-Serine-N,N-diacetic acid",serjeant,,A,, -serjeant3796,S=C(S)OC1CCCCC1,"InChI=1S/C7H12OS2/c9-7(10)8-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)",pKa1,2.05,,Conditions not stated,O5,Uncertain,Z2,,,"methanedithioic acid, cyclohexyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, cyclohexyl",serjeant,,A,, -serjeant3797,ON=C1CCCCCC1=NO,"InChI=1S/C7H12N2O2/c10-8-6-4-2-1-3-5-7(6)9-11/h10-11H,1-5H2",pKa1,10.7,20,,O5,Uncertain,B18,,,"1,2-Cycloheptanedione dioxime",['manual_inconsistent'],1,,serjeant,,A,20-25, -serjeant3797,ON=C1CCCCCC1=NO,"InChI=1S/C7H12N2O2/c10-8-6-4-2-1-3-5-7(6)9-11/h10-11H,1-5H2",pKa2,12.3,20,,O5,Uncertain,B18,,,"1,2-Cycloheptanedione dioxime",['manual_inconsistent'],1,,serjeant,,A,20-25, -serjeant3797,ON=C1CCCCCC1=NO,"InChI=1S/C7H12N2O2/c10-8-6-4-2-1-3-5-7(6)9-11/h10-11H,1-5H2",pKa1,10.65,,,O,,S15,,,"1,2-Cycloheptanedione dioxime",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3797,ON=C1CCCCCC1=NO,"InChI=1S/C7H12N2O2/c10-8-6-4-2-1-3-5-7(6)9-11/h10-11H,1-5H2",pKa2,12.21,,,O,,S15,,,"1,2-Cycloheptanedione dioxime",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3798,CC1(CCCCC(=O)O)N=N1,"InChI=1S/C7H12N2O2/c1-7(8-9-7)5-3-2-4-6(10)11/h2-5H2,1H3,(H,10,11)",pKa1,4.7,25,,E3bg,Uncertain,C57,,,"pentanoic acid, 5-(3-methyl-3H-diazirin-3-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Heptanoic acid,6,6-(N,N')azo",serjeant,,A,, -serjeant3799,C=CCCCSCC(=O)O,"InChI=1S/C7H12O2S/c1-2-3-4-5-10-6-7(8)9/h2H,1,3-6H2,(H,8,9)",pKa1,3.739,25,"C=0.001, I=0.10(KNO3), concentration constant",E3bg,Approximate,P40,,,"acetic acid, 4-pentenylthio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3800,CC(SC(C)(C)C(=O)O)C(=O)O,"InChI=1S/C7H12O4S/c1-4(5(8)9)12-7(2,3)6(10)11/h4H,1-3H3,(H,8,9)(H,10,11)",pKa1,3.6,25,C<0.001,E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, -serjeant3800,CC(SC(C)(C)C(=O)O)C(=O)O,"InChI=1S/C7H12O4S/c1-4(5(8)9)12-7(2,3)6(10)11/h4H,1-3H3,(H,8,9)(H,10,11)",pKa2,4.31,25,C<0.001,E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, -serjeant3801,CCOC(=O)CSC(C)C(=O)O,"InChI=1S/C7H12O4S/c1-3-11-6(8)4-12-5(2)7(9)10/h5H,3-4H2,1-2H3,(H,9,10)",pKa1,3.71,25,,E3ag,Approximate,"S92,S93",,,"3-Thiapentanoic acid, 5-ethoxy-2-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3802,CCOC(=O)C(C)SCC(=O)O,"InChI=1S/C7H12O4S/c1-3-11-7(10)5(2)12-4-6(8)9/h5H,3-4H2,1-2H3,(H,8,9)",pKa1,3.77,25,C=0.00075,E3bg,Approximate,"S93,S92",,,"3-Thiapentanoic acid, 5-ethoxy-4-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, -serjeant3804,O=C(O)CSCCCSCC(=O)O,"InChI=1S/C7H12O4S2/c8-6(9)4-12-2-1-3-13-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa1,3.44,,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"3,7-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3804,O=C(O)CSCCCSCC(=O)O,"InChI=1S/C7H12O4S2/c8-6(9)4-12-2-1-3-13-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa2,4.25,,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"3,7-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3805,O=C(O)CCSCSCCC(=O)O,"InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa1,4.08,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3805,O=C(O)CCSCSCCC(=O)O,"InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa2,4.86,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3805,O=C(O)CCSCSCCC(=O)O,"InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa1,3.94,20,I=0.3,E3bg,Uncertain,O21,,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3805,O=C(O)CCSCSCCC(=O)O,"InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa1,3.97,20,I=0.05,E3bg,Uncertain,O21,,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3805,O=C(O)CCSCSCCC(=O)O,"InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa2,4.75,20,I=0.05,E3bg,Uncertain,O21,,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3805,O=C(O)CCSCSCCC(=O)O,"InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa2,4.69,20,I=0.1,E3bg,Uncertain,O21,,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3806,O=C(NO)C1CCCCC1,"InChI=1S/C7H13NO2/c9-7(8-10)6-4-2-1-3-5-6/h6,10H,1-5H2,(H,8,9)",pKa1,9.75,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,Cyclohexanecarbohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3807a,C[C@@H]1C[C@@H](NCC1)C(=O)O,"InChI=1S/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6+/m0/s1",pKaH1,2.27,20,C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant3807a,C[C@@H]1C[C@@H](NCC1)C(=O)O,"InChI=1S/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6+/m0/s1",pKa1,10.74,20,C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3807b,C[C@H]1C[C@@H](NCC1)C(=O)O,"InChI=1S/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m1/s1",pKaH1,2.28,20,C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,20 (assumed), -serjeant3807b,C[C@H]1C[C@@H](NCC1)C(=O)O,"InChI=1S/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m1/s1",pKa1,10.74,20,C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,20 (assumed), -serjeant3808,CC1CC(=O)N(O)C1(C)C,"InChI=1S/C7H13NO2/c1-5-4-6(9)8(10)7(5,2)3/h5,10H,4H2,1-3H3",pKa1,8.85,,Conditions not stated,E3bg,Uncertain,B101,,,"2-Pyrrolidinone, 1-hydroxy-4,5,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3809,NCCCCC1NC(=O)NC1=O,"InChI=1S/C7H13N3O2/c8-4-2-1-3-5-6(11)10-7(12)9-5/h5H,1-4,8H2,(H2,9,10,11,12)",pKaH1,8.9,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(4-aminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3809,NCCCCC1NC(=O)NC1=O,"InChI=1S/C7H13N3O2/c8-4-2-1-3-5-6(11)10-7(12)9-5/h5H,1-4,8H2,(H2,9,10,11,12)",pKa1,10.6,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(4-aminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3810,O=C1NC(=O)C(CCCCNO)N1,"InChI=1S/C7H13N3O3/c11-6-5(9-7(12)10-6)3-1-2-4-8-13/h5,8,13H,1-4H2,(H2,9,10,11,12)",pKaH1,5.7,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(4-hydroxyaminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3810,O=C1NC(=O)C(CCCCNO)N1,"InChI=1S/C7H13N3O3/c11-6-5(9-7(12)10-6)3-1-2-4-8-13/h5,8,13H,1-4H2,(H2,9,10,11,12)",pKa1,9.1,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(4-hydroxyaminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3811,CCCN(CC(=O)O)CC(=O)O,"InChI=1S/C7H13NO4/c1-2-3-8(4-6(9)10)5-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12)",pKaH1,2.44,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,Iminodiacetic acid N-propyl,serjeant,,AH,, -serjeant3811,CCCN(CC(=O)O)CC(=O)O,"InChI=1S/C7H13NO4/c1-2-3-8(4-6(9)10)5-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12)",pKa1,10.09,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,Iminodiacetic acid N-propyl,serjeant,,A,, -serjeant3812,C[C@H](N)C(=O)NCC(=O)NCC(=O)O,"InChI=1S/C7H13N3O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)/t4-/m0/s1",pKaH1,3.36,25,I=0.16(KCl),E3bg,Approximate,B151,,,"3,6-Diazanonanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,L-Alanylglycylglycine,serjeant,,AH,, -serjeant3812,C[C@H](N)C(=O)NCC(=O)NCC(=O)O,"InChI=1S/C7H13N3O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)/t4-/m0/s1",pKa1,8.05,25,I=0.16(KCl),E3bg,Approximate,B151,,,"3,6-Diazanonanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,L-Alanylglycylglycine,serjeant,,A,, -serjeant3813,C[C@H](NC(=O)CNC(=O)CN)C(=O)O,"InChI=1S/C7H13N3O4/c1-4(7(13)14)10-6(12)3-9-5(11)2-8/h4H,2-3,8H2,1H3,(H,9,11)(H,10,12)(H,13,14)/t4-/m0/s1",pKaH1,3.3,25,I=0.16(KCl),E3bg,Approximate,B151,,,"3,6-Diazaoctanoic acid, 8-amino-2-methyl-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycyl-L-alanine,serjeant,,AH,, -serjeant3813,C[C@H](NC(=O)CNC(=O)CN)C(=O)O,"InChI=1S/C7H13N3O4/c1-4(7(13)14)10-6(12)3-9-5(11)2-8/h4H,2-3,8H2,1H3,(H,9,11)(H,10,12)(H,13,14)/t4-/m0/s1",pKa1,8.02,25,I=0.16(KCl),E3bg,Approximate,B151,,,"3,6-Diazaoctanoic acid, 8-amino-2-methyl-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycyl-L-alanine,serjeant,,A,, -serjeant3814,C[C@H](NC(=O)CN)C(=O)NCC(=O)O,"InChI=1S/C7H13N3O4/c1-4(10-5(11)2-8)7(14)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1",pKaH1,3.46,25,I=0.16 (KCl),E3bg,Approximate,B151,,,"3,6-Diazaoctanoic acid, 8-amino-5-methyl-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Glycyl-L-alanylglycine,serjeant,,AH,, -serjeant3814,C[C@H](NC(=O)CN)C(=O)NCC(=O)O,"InChI=1S/C7H13N3O4/c1-4(10-5(11)2-8)7(14)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1",pKa1,8.08,25,I=0.16 (KCl),E3bg,Approximate,B151,,,"3,6-Diazaoctanoic acid, 8-amino-5-methyl-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Glycyl-L-alanylglycine,serjeant,,A,, -serjeant3818,S=C(S)NC1CCCCC1,"InChI=1S/C7H13NS2/c9-7(10)8-6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9,10)",pKa1,2.68,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,T66,,,"methanedithioic acid, cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-cyclohexyl",serjeant,,A,, -serjeant3818,S=C(S)NC1CCCCC1,"InChI=1S/C7H13NS2/c9-7(10)8-6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9,10)",pKa1,2.54,21,(Compound unstable in acid solution),E,Uncertain,T66,,,"methanedithioic acid, cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-cyclohexyl",serjeant,,A,21 (assumed), -serjeant3819,CCCCCCOC(=S)S,"InChI=1S/C7H14OS2/c1-2-3-4-5-6-8-7(9)10/h2-6H2,1H3,(H,9,10)",pKa1,3.59,,,,,H27,,,"methanedithioic acid, hexyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, hexyl",serjeant,,A,, -serjeant3820,CCCCCSCC(=O)O,"InChI=1S/C7H14O2S/c1-2-3-4-5-10-6-7(8)9/h2-6H2,1H3,(H,8,9)",pKa1,3.753,25,"C=0.001, I=0.10(KNO3), concentration constant",E3bg,Approximate,P40,,,"acetic acid, pentylthio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3821,CC(C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKaH1,3.26,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-2-isopropyl-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycyl-L-valine,serjeant,,AH,, -serjeant3821,CC(C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKa1,8.2,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-2-isopropyl-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycyl-L-valine,serjeant,,A,, -serjeant3822,CCCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H14N2O4/c1-2-3-4-5-6-7(8(10)11)9(12)13/h7H,2-6H2,1H3",pKa1,5.5,,Conditions not stated,E3bg,Uncertain,N36,,,"heptane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3823,CC1CCN(O)C1(C)C,"InChI=1S/C7H15NO/c1-6-4-5-8(9)7(6,2)3/h6,9H,4-5H2,1-3H3",pKa1,5.9,,Conditions not stated,E3bg,Uncertain,B101,,,"1-Pyrrolidinol, 2,2,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3824,NCCCCCCC(=O)O,"InChI=1S/C7H15NO2/c8-6-4-2-1-3-5-7(9)10/h1-6,8H2,(H,9,10)",pKaH1,4.502,25,,E3bg,Approximate,C50,,,"heptanoic acid, 7-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3825,NCC1(S)CCCCC1,"InChI=1S/C7H15NS/c8-6-7(9)4-2-1-3-5-7/h9H,1-6,8H2",pKaH1,8.21,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"cyclohexanethiol, 1-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3825,NCC1(S)CCCCC1,"InChI=1S/C7H15NS/c8-6-7(9)4-2-1-3-5-7/h9H,1-6,8H2",pKa1,11.06,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"cyclohexanethiol, 1-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3826,CC(C)N(C(=S)S)C(C)C,"InChI=1S/C7H15NS2/c1-5(2)8(6(3)4)7(9)10/h5-6H,1-4H3,(H,9,10)",pKa1,5.62,,C=0.1,E,,T65,,,"methanedithioic acid, di-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N,N-di-isopropyl",serjeant,,A,, -serjeant3827,CCCN(CCC)C(=S)S,"InChI=1S/C7H15NS2/c1-3-5-8(6-4-2)7(9)10/h3-6H2,1-2H3,(H,9,10)",pKa1,3.72,25,,KIN,Uncertain,M79,,,"methanedithioic acid, dipropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N,N-dipropyl",serjeant,,A,, -serjeant3828,CCCCCCNC(=S)S,"InChI=1S/C7H15NS2/c1-2-3-4-5-6-8-7(9)10/h2-6H2,1H3,(H2,8,9,10)",pKa1,3.34,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,"T65, T66",,,"methanedithioic acid, hexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,Dithiocarbamic acid N-hexyl,serjeant,,A,, -serjeant3828,CCCCCCNC(=S)S,"InChI=1S/C7H15NS2/c1-2-3-4-5-6-8-7(9)10/h2-6H2,1H3,(H2,8,9,10)",pKa1,3.58,21,(Compound unstable in acid solution),E,Uncertain,"T65, T66",,,"methanedithioic acid, hexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,Dithiocarbamic acid N-hexyl,serjeant,,A,21 (assumed), -serjeant3829,CCNC(C)(C)C(C)=NO,"InChI=1S/C7H16N2O/c1-5-8-7(3,4)6(2)9-10/h8,10H,5H2,1-4H3",pKa1,9.24,25,I=0.002,CAL,Uncertain,W8,Thermodynamic quantities are also given,,"2-Butanone oxime, 3-ethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3830,CCN(CC)CCC(=O)NO,"InChI=1S/C7H16N2O2/c1-3-9(4-2)6-5-7(10)8-11/h11H,3-6H2,1-2H3,(H,8,10)",pKa1,8.15,25,"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,"propanohydroxamic acid, 3-diethylamino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25(?), -serjeant3831,O=C(O)c1c(F)c(F)c(Cl)c(F)c1F,"InChI=1S/C7HClF4O2/c8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h(H,13,14)",pKa1,1.69,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 4-chloro-2,3,5,6-tetrafluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3832,O=C(O)c1c(F)c(F)c(Br)c(F)c1F,"InChI=1S/C7HBrF4O2/c8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h(H,13,14)",pKa1,1.66,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 4-bromo-2,3,5,6-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3833,O=C(O)c1c(F)c(F)c(S)c(F)c1F,"InChI=1S/C7H2F4O2S/c8-2-1(7(12)13)3(9)5(11)6(14)4(2)10/h14H,(H,12,13)",pKa1,1.67,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 2,3,5,6-tetrafluoro-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3833,O=C(O)c1c(F)c(F)c(S)c(F)c1F,"InChI=1S/C7H2F4O2S/c8-2-1(7(12)13)3(9)5(11)6(14)4(2)10/h14H,(H,12,13)",pKa2,3.36,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 2,3,5,6-tetrafluoro-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3834,O=[N+]([O-])c1c(Br)cc(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1Br,"InChI=1S/C7H2Br2N4O8/c8-3-1-2(7(12(18)19)13(20)21)5(10(14)15)4(9)6(3)11(16)17/h1,7H",pKa1,-0.86,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (3,5-dibromo-2,4-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant3835,N#Cc1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H",pKa1,4.38,25,C=0.0024,E3bg,Approximate,F17,,,"benzenecarbonitrile, 3,5-dichloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 2,6-dichloro-4-cyano",serjeant,,A,, -serjeant3835,N#Cc1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H",pKa1,4.23,,Conditions not stated,O5,Uncertain,P9,,,"benzenecarbonitrile, 3,5-dichloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 2,6-dichloro-4-cyano",serjeant,,A,, -serjeant3836,N#Cc1cc(Br)c(O)c(Br)c1,"InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H",pKa1,4.05,,Conditions not stated,O5,Uncertain,P9,,,"benzenecarbonitrile, 3,5-dibromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 2,6-dibromo-4-cyano",serjeant,,A,, -serjeant3837,N#Cc1cc(I)c(O)c(I)c1,"InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H",pKa1,4.15,,Conditions not stated,O5,Uncertain,P9,,,"benzenecarbonitrile, 4-hydroxy-3,5-diiodo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 4-cyano-2,6-diiodo",serjeant,,A,, -serjeant3838,O=[N+]([O-])c1cc(Cl)c(Cl)cc1C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H3Cl2N3O6/c8-4-1-3(7(11(15)16)12(17)18)6(10(13)14)2-5(4)9/h1-2,7H",pKa1,0.36,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (3,4-dichloro-6-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant3839,O=[N+]([O-])c1cc(Cl)c(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1,"InChI=1S/C7H3ClN4O8/c8-4-1-3(9(13)14)2-5(10(15)16)6(4)7(11(17)18)12(19)20/h1-2,7H",pKa1,-2.32,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2-chloro-4,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant3840,O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H3ClN4O8/c8-3-1-4(9(13)14)6(5(2-3)10(15)16)7(11(17)18)12(19)20/h1-2,7H",pKa1,-2.82,20,"C=0.0001 -(Ho in HClO4 solutions)",O6,Uncertain,T58,,,"methane, (4-chloro-2,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant3841,O=[N+]([O-])c1cc([N+](=O)[O-])c(C([N+](=O)[O-])[N+](=O)[O-])cc1Br,"InChI=1S/C7H3BrN4O8/c8-4-1-3(7(11(17)18)12(19)20)5(9(13)14)2-6(4)10(15)16/h1-2,7H",pKa1,-0.39,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (3-bromo-4,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant3842,O=[N+]([O-])c1cc(F)c(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1,"InChI=1S/C7H3FN4O8/c8-4-1-3(9(13)14)2-5(10(15)16)6(4)7(11(17)18)12(19)20/h1-2,7H",pKa1,-1.42,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2-fluoro-4,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant3843,N#Cc1c(O)cccc1Cl,"InChI=1S/C7H4ClNO/c8-6-2-1-3-7(10)5(6)4-9/h1-3,10H",pKa1,6.1,30,I=0.1 (KCl),O5,Uncertain,C20,,,"benzenecarbonitrile, 2-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3844,N#Cc1cc(Cl)ccc1O,"InChI=1S/C7H4ClNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H",pKa1,6.4,30,I=0.1 (KCl),O5,Uncertain,C20,,,"benzenecarbonitrile, 3-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3845,O=Cc1cc(Cl)cc([N+](=O)[O-])c1O,"InChI=1S/C7H4ClNO4/c8-5-1-4(3-10)7(11)6(2-5)9(12)13/h1-3,11H",pKa1,4.51,25,"C=0.00005, I=0.1",O5,Approximate,D50,,,"benzaldehyde, 3-chloro-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3846,O=C(O)c1ccc([N+](=O)[O-])cc1Cl,"InChI=1S/C7H4ClNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)",pKa1,2.14,,Conditions not stated,E3bg,Uncertain,V3,,,"benzoic acid, 2-chloro-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3847,O=Cc1cc([N+](=O)[O-])cc(Br)c1O,"InChI=1S/C7H4BrNO4/c8-6-2-5(9(12)13)1-4(3-10)7(6)11/h1-3,11H",pKa1,3.48,25,"C=0.00005, I=0.1",O5,Approximate,D50,,,"benzaldehyde, 3-bromo-2-hydroxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3848,O=Cc1cc(Br)cc([N+](=O)[O-])c1O,"InChI=1S/C7H4BrNO4/c8-5-1-4(3-10)7(11)6(2-5)9(12)13/h1-3,11H",pKa1,4.46,25,"C=0.00005, I=0.1",O5,Approximate,D50,,,"benzaldehyde, 3-bromo-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3849,O=[N+]([O-])c1ccc(C([N+](=O)[O-])[N+](=O)[O-])c(Cl)c1,"InChI=1S/C7H4ClN3O6/c8-6-3-4(9(12)13)1-2-5(6)7(10(14)15)11(16)17/h1-3,7H",pKa1,0.69,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2-chloro-4-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant3850,O=[N+]([O-])c1ccc(Cl)c(C([N+](=O)[O-])[N+](=O)[O-])c1,"InChI=1S/C7H4ClN3O6/c8-6-2-1-4(9(12)13)3-5(6)7(10(14)15)11(16)17/h1-3,7H",pKa1,0.78,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2-chloro-5-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant3851,O=[N+]([O-])c1ccc(Cl)cc1C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H4ClN3O6/c8-4-1-2-6(9(12)13)5(3-4)7(10(14)15)11(16)17/h1-3,7H",pKa1,0.55,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (3-chloro-6-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant3852,O=[N+]([O-])c1cc(Cl)ccc1C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H4ClN3O6/c8-4-1-2-5(6(3-4)9(12)13)7(10(14)15)11(16)17/h1-3,7H",pKa1,0.62,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (4-chloro-2-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant3853,O=[N+]([O-])c1ccc(Br)cc1C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H4BrN3O6/c8-4-1-2-6(9(12)13)5(3-4)7(10(14)15)11(16)17/h1-3,7H",pKa1,0.51,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (3-bromo-6-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant3854,S=c1[nH]c2ccccc2o1,"InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)",pKa1,6.33,25,,,,F2,,,Benzoxazol-2(3H)-thione,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3854,S=c1[nH]c2ccccc2o1,"InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)",pKa1,6.18,35,,,,F2,,,Benzoxazol-2(3H)-thione,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3854,S=c1[nH]c2ccccc2o1,"InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)",pKa1,6.08,45,,,,F2,,,Benzoxazol-2(3H)-thione,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3855,N#CSc1ccc(O)cc1,"InChI=1S/C7H5NOS/c8-5-10-7-3-1-6(9)2-4-7/h1-4,9H",pKa1,8.57,25,,E3ag,Approximate,B104,,,"phenyl thiocyanate, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3856,Cn1c(=O)cnc2c(Cl)ncnc21,"InChI=1S/C7H5ClN4O/c1-12-4(13)2-9-5-6(8)10-3-11-7(5)12/h2-3H,1H3",pKa1,12,20,C=0.00004 in 0.01M buffer,O5,Uncertain,J4,,,"pteridin-7(8H)-one, 4-chloro-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3858,O=C1NS(=O)(=O)c2ccccc21,"InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)",pKa1,1.31,25,I=0.2(KCl-HCl),O5,Approximate,D21,,,"1,2-Benzisothiazol-3(2H) one 1,1-dioxide","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Saccharin,serjeant,,A,, -serjeant3859,O=[N+]([O-])C(c1ccccc1Br)[N+](=O)[O-],"InChI=1S/C7H5BrN2O4/c8-6-4-2-1-3-5(6)7(9(11)12)10(13)14/h1-4,7H",pKa1,1.45,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2-bromophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant3860,Cc1c(Cl)cc([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C7H5ClN2O5/c1-3-4(8)2-5(9(12)13)7(11)6(3)10(14)15/h2,11H,1H3",pKa1,3.24,25,C=0.00003,O5a,Approximate,R30,,,"phenol, 4-chloro-3-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3861,O=Nc1c(O)cc(S(=O)(=O)O)c2cn[nH]c12,"InChI=1S/C7H5N3O5S/c11-4-1-5(16(13,14)15)3-2-8-9-6(3)7(4)10-12/h1-2,11H,(H,8,9)(H,13,14,15)",pKa1,5.85,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-4-sulfonic acid, 6-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3862,O=Nc1cc(S(=O)(=O)O)c2cn[nH]c2c1O,"InChI=1S/C7H5N3O5S/c11-7-4(10-12)1-5(16(13,14)15)3-2-8-9-6(3)7/h1-2,11H,(H,8,9)(H,13,14,15)",pKa1,6.35,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-4-sulfonic acid, 7-hydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3863,O=Nc1c(S(=O)(=O)O)cc(O)c2[nH]ncc12,"InChI=1S/C7H5N3O5S/c11-4-1-5(16(13,14)15)7(10-12)3-2-8-9-6(3)4/h1-2,11H,(H,8,9)(H,13,14,15)",pKa1,8.6,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-5-sulfonic acid, 7-hydroxy-4-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3864,O=Nc1c(S(=O)(=O)O)cc(O)c2cn[nH]c12,"InChI=1S/C7H5N3O5S/c11-4-1-5(16(13,14)15)7(10-12)6-3(4)2-8-9-6/h1-2,11H,(H,8,9)(H,13,14,15)",pKa1,7.15,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-6-sulfonic acid, 4-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3865,O=Nc1c(O)cc(S(=O)(=O)O)c2[nH]ncc12,"InChI=1S/C7H5N3O5S/c11-4-1-5(16(13,14)15)7-3(2-8-9-7)6(4)10-12/h1-2,11H,(H,8,9)(H,13,14,15)",pKa1,7.75,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-7-sulfonic acid, 5-hydroxy-4-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3866,O=C(NO)c1ccccc1Cl,"InChI=1S/C7H6ClNO2/c8-6-4-2-1-3-5(6)7(10)9-11/h1-4,11H,(H,9,10)",pKaH1,1.55,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,20+1, -serjeant3866,O=C(NO)c1ccccc1Cl,"InChI=1S/C7H6ClNO2/c8-6-4-2-1-3-5(6)7(10)9-11/h1-4,11H,(H,9,10)",pKa1,7.85,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+1, -serjeant3867,O=C(NO)c1ccc(Cl)cc1,"InChI=1S/C7H6ClNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKaH1,1.9,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D65,,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3867,O=C(NO)c1ccc(Cl)cc1,"InChI=1S/C7H6ClNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKa1,8.62,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D65,,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3867,O=C(NO)c1ccc(Cl)cc1,"InChI=1S/C7H6ClNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKa1,8.7,25,(Possible error in detail given) C=0.01(?),E3bg,Uncertain,A10,,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3867,O=C(NO)c1ccc(Cl)cc1,"InChI=1S/C7H6ClNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKa1,8.6,20,C=0.005,E3d,Uncertain,W39,,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3868,Nc1cc(Cl)ccc1C(=O)O,"InChI=1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKaH1,1.21,25,"C=0.00029, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant3868,Nc1cc(Cl)ccc1C(=O)O,"InChI=1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKa1,4.44,25,"C=0.00029, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3869,Nc1ccc(Cl)cc1C(=O)O,"InChI=1S/C7H6ClNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKaH1,1.69,25,"C=0.00038, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-5-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant3869,Nc1ccc(Cl)cc1C(=O)O,"InChI=1S/C7H6ClNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKa1,4.35,25,"C=0.00038, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3870,O=C(NO)c1ccc(Br)cc1,"InChI=1S/C7H6BrNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKa1,8.68,25,By interpolation using Hammett equation,,Uncertain,A10,,,"benzohydroxamic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3871,Nc1cc(Br)ccc1C(=O)O,"InChI=1S/C7H6BrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKaH1,1.24,25,"C=0.00026, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-4-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant3871,Nc1cc(Br)ccc1C(=O)O,"InChI=1S/C7H6BrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKa1,4.37,25,"C=0.00026, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-4-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3872,Nc1ccc(Br)cc1C(=O)O,"InChI=1S/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKaH1,1.6,25,"C=0.00061, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant3872,Nc1ccc(Br)cc1C(=O)O,"InChI=1S/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKa1,4.41,25,"C=0.00061, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3873,O=C(NO)c1ccc(I)cc1,"InChI=1S/C7H6INO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKa1,8.63,25,By interpolation using Hammett equation,,Uncertain,A10,,,"benzohydroxamic acid, 4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3874,O=C(NO)c1ccccc1F,"InChI=1S/C7H6FNO2/c8-6-4-2-1-3-5(6)7(10)9-11/h1-4,11H,(H,9,10)",pKaH1,1.75,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,20+1, -serjeant3874,O=C(NO)c1ccccc1F,"InChI=1S/C7H6FNO2/c8-6-4-2-1-3-5(6)7(10)9-11/h1-4,11H,(H,9,10)",pKa1,8,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+1, -serjeant3875,O=C(NO)c1ccc(F)cc1,"InChI=1S/C7H6FNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKa1,8.81,25,C=0.01 (?) (Possible error in detail given),E3bg,Uncertain,A10,,,"benzohydroxamic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3875,O=C(NO)c1ccc(F)cc1,"InChI=1S/C7H6FNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKa1,8.7,30.5,"C=0.00006, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,"benzohydroxamic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3875,O=C(NO)c1ccc(F)cc1,"InChI=1S/C7H6FNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKa1,8.7,not_stated,"C=0.04, I=0.1 (KCl)",E3bg,Uncertain,H2,,,"benzohydroxamic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3876,Nc1cc(F)ccc1C(=O)O,"InChI=1S/C7H6FNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKaH1,1.42,25,"C=0.00054, I=0.1(KCl), mixed",O5,Uncertain,L15,,,"benzoic acid, 2-amino-4-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant3876,Nc1cc(F)ccc1C(=O)O,"InChI=1S/C7H6FNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKa1,4.6,25,constants,O5,Approximate,L15,,,"benzoic acid, 2-amino-4-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), -serjeant3877,Nc1ccc(F)cc1C(=O)O,"InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKaH1,2.03,25,"C=0.0009, I=0.1 (KCl), mixed -constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant3877,Nc1ccc(F)cc1C(=O)O,"InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKa1,4.82,25,"C=0.0009, I=0.1 (KCl), mixed -constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3878,N#Cc1cccc(P(O)O)c1,"InChI=1S/C7H6NO2P/c8-5-6-2-1-3-7(4-6)11(9)10/h1-4,9-10H",pKa1,1.19,25,"C=0.05, mixed constant",E3bg,Uncertain,Q1,,,"phenylphosphonous acid, 3-cyano-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3879,O=[PH](O)COc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C7H6Cl3O3P/c8-4-1-6(10)7(2-5(4)9)13-3-14(11)12/h1-2,14H,3H2,(H,11,12)",pKa1,0.94,20,,O5,Approximate,P60,,,"phenoxymethylphosphinic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3880,O=S(=O)(O)c1c(O)ccc2[nH]ncc12,"InChI=1S/C7H6N2O4S/c10-6-2-1-5-4(3-8-9-5)7(6)14(11,12)13/h1-3,10H,(H,8,9)(H,11,12,13)",pKa1,10.55,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-4-sulfonic acid, 5-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3881,O=S(=O)(O)c1cc(O)cc2[nH]ncc12,"InChI=1S/C7H6N2O4S/c10-4-1-6-5(3-8-9-6)7(2-4)14(11,12)13/h1-3,10H,(H,8,9)(H,11,12,13)",pKa1,8.85,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-4-sulfonic acid, 6-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3882,O=S(=O)(O)c1ccc(O)c2[nH]ncc12,"InChI=1S/C7H6N2O4S/c10-5-1-2-6(14(11,12)13)4-3-8-9-7(4)5/h1-3,10H,(H,8,9)(H,11,12,13)",pKa1,7.6,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-4-sulfonic acid, 7-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3883,O=S(=O)(O)c1cc(O)c2[nH]ncc2c1,"InChI=1S/C7H6N2O4S/c10-6-2-5(14(11,12)13)1-4-3-8-9-7(4)6/h1-3,10H,(H,8,9)(H,11,12,13)",pKa1,8,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-5-sulfonic acid, 7-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3884,O=S(=O)(O)c1cc(O)c2cn[nH]c2c1,"InChI=1S/C7H6N2O4S/c10-7-2-4(14(11,12)13)1-6-5(7)3-8-9-6/h1-3,10H,(H,8,9)(H,11,12,13)",pKa1,8.1,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-6-sulfonic acid, 4-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3885,O=S(=O)(O)c1ccc(O)c2cn[nH]c12,"InChI=1S/C7H6N2O4S/c10-5-1-2-6(14(11,12)13)7-4(5)3-8-9-7/h1-3,10H,(H,8,9)(H,11,12,13)",pKa1,7.6,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-7-sulfonic acid, 4-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3886,O=S(=O)(O)c1cc(O)cc2cn[nH]c12,"InChI=1S/C7H6N2O4S/c10-5-1-4-3-8-9-7(4)6(2-5)14(11,12)13/h1-3,10H,(H,8,9)(H,11,12,13)",pKa1,9.65,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-7-sulfonic acid, 5-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3887,O=S(=O)(O)c1c(O)ccc2cn[nH]c12,"InChI=1S/C7H6N2O4S/c10-5-2-1-4-3-8-9-6(4)7(5)14(11,12)13/h1-3,10H,(H,8,9)(H,11,12,13)",pKa1,9.45,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-7-sulfonic acid, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3888,O=P(O)(O)COc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C7H6Cl3O4P/c8-4-1-6(10)7(2-5(4)9)14-3-15(11,12)13/h1-2H,3H2,(H2,11,12,13)",pKa1,1.26,20,I=0.1-0.2,O5,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3888,O=P(O)(O)COc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C7H6Cl3O4P/c8-4-1-6(10)7(2-5(4)9)14-3-15(11,12)13/h1-2H,3H2,(H2,11,12,13)",pKa2,6.59,20,I=0.02,E3bg,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3888,O=P(O)(O)COc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C7H6Cl3O4P/c8-4-1-6(10)7(2-5(4)9)14-3-15(11,12)13/h1-2H,3H2,(H2,11,12,13)",pKa2,6.56,20,I=0.1-0.2,O5,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3889,O=P(O)(O)COc1c(Cl)cc(Cl)cc1Cl,"InChI=1S/C7H6Cl3O4P/c8-4-1-5(9)7(6(10)2-4)14-3-15(11,12)13/h1-2H,3H2,(H2,11,12,13)",pKa2,7.07,20,I=0.02,E3bg,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,4,6-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3890,O=S(=O)(O)c1cc2cn[nH]c2c(S(=O)(=O)O)c1O,"InChI=1S/C7H6N2O7S2/c10-6-4(17(11,12)13)1-3-2-8-9-5(3)7(6)18(14,15)16/h1-2,10H,(H,8,9)(H,11,12,13)(H,14,15,16)",pKa1,9.4,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-5,7-disulfonic acid, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3891,[Cl-].c1cc2ccsc2c[nH+]1,InChI=1S/C7H5NS.ClH/c1-3-8-5-7-6(1)2-4-9-7;/h1-5H;1H,pKa1,5.25,20,,E3bg,Uncertain,D51,,,"Thieno[2,3-c]pyridinium chloride","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3892,NNC(=O)c1cccc(Cl)c1,"InChI=1S/C7H7ClN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)",pKa1,2.89,25,Mixed constants,E3bg,Uncertain,"T43, T44",,,"benzohydrazide, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3892,NNC(=O)c1cccc(Cl)c1,"InChI=1S/C7H7ClN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)",pK(NH),11.95,25,Mixed constants,O5,Uncertain,"T43, T44",,,"benzohydrazide, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant3893,NNC(=O)c1ccc(Cl)cc1,"InChI=1S/C7H7ClN2O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,9H2,(H,10,11)",pKa1,3.02,25,Mixed constants(?),E3bg,Uncertain,"T43, T44",,,"benzohydrazide, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3893,NNC(=O)c1ccc(Cl)cc1,"InChI=1S/C7H7ClN2O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,9H2,(H,10,11)",pK(NH),12.09,25,Mixed constants(?),O5,Uncertain,"T43, T44",,,"benzohydrazide, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant3894,CON=C1C=CC(=NO)C=C1Cl,"InChI=1S/C7H7ClN2O2/c1-12-10-7-3-2-5(9-11)4-6(7)8/h2-4,11H,1H3",pKa1,8.7,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone dioxime, 1-(O-methyl ether), 2-chloro-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3895,CON=C1C=CC(=NO)C(Cl)=C1,"InChI=1S/C7H7ClN2O2/c1-12-10-5-2-3-7(9-11)6(8)4-5/h2-4,11H,1H3",pKa1,8.6,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone dioxime, 1-(O-methyl ether), 3-chloro-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3896,CON=C1C=CC(=NO)C=C1Br,"InChI=1S/C7H7BrN2O2/c1-12-10-7-3-2-5(9-11)4-6(7)8/h2-4,11H,1H3",pKa1,8.7,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone dioxime, 1-(O-methyl ether), 2-bromo-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3897,CON=C1C=CC(=NO)C(Br)=C1,"InChI=1S/C7H7BrN2O2/c1-12-10-5-2-3-7(9-11)6(8)4-5/h2-4,11H,1H3",pKa1,8.6,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone dioxime, 1-(O-methyl ether), 3-bromo-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3898,O=[PH](O)COc1ccc(Cl)cc1Cl,"InChI=1S/C7H7Cl2O3P/c8-5-1-2-7(6(9)3-5)12-4-13(10)11/h1-3,13H,4H2,(H,10,11)",pKa1,0.98,20,,O5,Approximate,P60,,,"2,4-dichloro- Phenoxymethylphosphinic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3899,NS(=O)(=O)c1cccc(C(=O)O)c1,"InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)",pKa1,3.54,25,"C=0.004, I=0.1(KCl), mixed constant",E3bg,Approximate,Z11,,,"benzoic acid, 3-sulfamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3900,NS(=O)(=O)c1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)",pKa1,3.47,25,"C=0.04, I=0.1(KCl), mixed constant",E3bg,Approximate,Z11,,,"benzoic acid, 4-sulfamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3901,Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O,"InChI=1S/C7H7ClN4O4/c8-7-11-4(6(15)16)3(9)5(12-7)10-1-2(13)14/h1,9H2,(H,13,14)(H,15,16)(H,10,11,12)",pKaH1,3.32,20,"C=0.0005, mixed constants","E3bg, R3d",Uncertain,C59,pK assignment discussed,,"acetic acid, 2-(5-amino-6-carboxy-2-chloro-4-pyrimidinyl)amino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pyrimidine, 5-amino-6-carboxy-4-carboxymethylamino- 2-chloro",serjeant,,AH,, -serjeant3901,Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O,"InChI=1S/C7H7ClN4O4/c8-7-11-4(6(15)16)3(9)5(12-7)10-1-2(13)14/h1,9H2,(H,13,14)(H,15,16)(H,10,11,12)",pKa1,4.44,20,"C=0.0005, mixed constants","E3bg, R3d",Uncertain,C59,pK assignment discussed,,"acetic acid, 2-(5-amino-6-carboxy-2-chloro-4-pyrimidinyl)amino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pyrimidine, 5-amino-6-carboxy-4-carboxymethylamino- 2-chloro",serjeant,,A,20 (assumed), -serjeant3902,O=P(O)(O)COc1ccc(Cl)cc1Cl,"InChI=1S/C7H7Cl2O4P/c8-5-1-2-7(6(9)3-5)13-4-14(10,11)12/h1-3H,4H2,(H2,10,11,12)",pKa1,1.3,20,I=0.01-0.02,O5,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3902,O=P(O)(O)COc1ccc(Cl)cc1Cl,"InChI=1S/C7H7Cl2O4P/c8-5-1-2-7(6(9)3-5)13-4-14(10,11)12/h1-3H,4H2,(H2,10,11,12)",pKa2,6.72,20,I=0.02,E3bg,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3902,O=P(O)(O)COc1ccc(Cl)cc1Cl,"InChI=1S/C7H7Cl2O4P/c8-5-1-2-7(6(9)3-5)13-4-14(10,11)12/h1-3H,4H2,(H2,10,11,12)",pKa2,6.75,20,I=0.01-0.02,O5,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3903,O=P(O)(O)COc1c(Cl)cccc1Cl,"InChI=1S/C7H7Cl2O4P/c8-5-2-1-3-6(9)7(5)13-4-14(10,11)12/h1-3H,4H2,(H2,10,11,12)",pKa1,7.11,20,I=0.02,E3bg,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3904,Nc1ccc(S(=O)(=O)O)cc1C(=O)O,"InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)",pKa2,1.67,25,,E3d,Uncertain,B75,,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3904,Nc1ccc(S(=O)(=O)O)cc1C(=O)O,"InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)",pKa3,4.61,25,,E3d,Uncertain,B75,,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3904,Nc1ccc(S(=O)(=O)O)cc1C(=O)O,"InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)",pKa3,4.7,33,,E3d,Uncertain,B75,,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3904,Nc1ccc(S(=O)(=O)O)cc1C(=O)O,"InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)",pKa3,4.69,20,,O5,Uncertain,B75,,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3904,Nc1ccc(S(=O)(=O)O)cc1C(=O)O,"InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)",pKa3,4.65,30,,O5,Uncertain,B75,,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3904,Nc1ccc(S(=O)(=O)O)cc1C(=O)O,"InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)",pKa3,4.61,40,,O5,Uncertain,B75,,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3906,O=C(NP(=O)(O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H7N2O6P/c10-7(8-16(13,14)15)5-1-3-6(4-2-5)9(11)12/h1-4H,(H3,8,10,13,14,15)",pKa1,1.97,30,"I=0.1 (KCl), mixed constant, Solution of monocyclohexylammoniun salt used",E3bg,Approximate,Z9,,,"phosphoramidic acid, N-(4-nitrobenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3906,O=C(NP(=O)(O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H7N2O6P/c10-7(8-16(13,14)15)5-1-3-6(4-2-5)9(11)12/h1-4H,(H3,8,10,13,14,15)",pKa2,6.24,30,"I=0.1 (KCl), mixed constant, Solution of monocyclohexylammoniun salt used",E3bg,Approximate,Z9,,,"phosphoramidic acid, N-(4-nitrobenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3907,C[n+]1ccccc1C=O.[I-],"InChI=1S/C7H8NO.HI/c1-8-5-3-2-4-7(8)6-9;/h2-6H,1H3;1H/q+1;/p-1",pKa1,9.94,30,"C=0.01, I=0.1(KCl), mixed constant (hydrated species)",E3bg,Approximate,E18,,,"1-Methylpyridinium iodide, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3908,C[n+]1ccc(C=O)cc1.[I-],"InChI=1S/C7H8NO.HI/c1-8-4-2-7(6-9)3-5-8;/h2-6H,1H3;1H/q+1;/p-1",pKa1,10.72,30,"C=0.01, I=0.1(KCl), mixed constant (hydrated species)",E3bg,Approximate,E18,,,"1-Methylpyridinium iodide, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3909,CN(O)N=Nc1ccccc1Cl,"InChI=1S/C7H8ClN3O/c1-11(12)10-9-7-5-3-2-4-6(7)8/h2-5,12H,1H3",pKa1,11.31,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 1-(2-chlorophenyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3910,CN(O)N=Nc1ccc(Cl)cc1,"InChI=1S/C7H8ClN3O/c1-11(12)10-9-7-4-2-6(8)3-5-7/h2-5,12H,1H3",pKa1,11.52,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 1-(4-chlorophenyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3911,Cn1c(=S)c2[nH]cnc2n(C)c1=O,"InChI=1S/C7H8N4OS/c1-10-5-4(8-3-9-5)6(13)11(2)7(10)12/h3H,1-2H3,(H,8,9)",pKa1,8.2,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-1,3-dimethyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3912,Cn1c(=O)[nH]c2ncn(C)c2c1=S,"InChI=1S/C7H8N4OS/c1-10-3-8-5-4(10)6(13)11(2)7(12)9-5/h3H,1-2H3,(H,9,12)",pKa1,7.5,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-1,7-dimethyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3913,Cn1c(=O)[nH]c2c(ncn2C)c1=S,"InChI=1S/C7H8N4OS/c1-10-3-8-4-5(10)9-7(12)11(2)6(4)13/h3H,1-2H3,(H,9,12)",pKa1,5.3,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-1,9-dimethyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3914,Cn1cnc2c1c(=S)[nH]c(=O)n2C,"InChI=1S/C7H8N4OS/c1-10-3-8-5-4(10)6(13)9-7(12)11(5)2/h3H,1-2H3,(H,9,12,13)",pKa1,8.8,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-3,7-dimethyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3915,Cn1cnc2c(=S)[nH]c(=O)n(C)c21,"InChI=1S/C7H8N4OS/c1-10-3-8-4-5(13)9-7(12)11(2)6(4)10/h3H,1-2H3,(H,9,12,13)",pKa1,8.8,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-3,9-dimethyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3916,CSc1c2[nH]cnc2nc(=O)n1C,"InChI=1S/C7H8N4OS/c1-11-6(13-2)4-5(9-3-8-4)10-7(11)12/h3H,1-2H3,(H,8,9,10,12)",pKaH1,2.5,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 1-methyl-6-methylthio-",['manual_inconsistent'],1,,serjeant,,AH,, -serjeant3916,CSc1c2[nH]cnc2nc(=O)n1C,"InChI=1S/C7H8N4OS/c1-11-6(13-2)4-5(9-3-8-4)10-7(11)12/h3H,1-2H3,(H,8,9,10,12)",pKa1,8.8,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 1-methyl-6-methylthio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3917,CSc1[nH]c(=O)nc2ncn(C)c12,"InChI=1S/C7H8N4OS/c1-11-3-8-5-4(11)6(13-2)10-7(12)9-5/h3H,1-2H3,(H,9,10,12)",pKaH1,1.3,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 7-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3917,CSc1[nH]c(=O)nc2ncn(C)c12,"InChI=1S/C7H8N4OS/c1-11-3-8-5-4(11)6(13-2)10-7(12)9-5/h3H,1-2H3,(H,9,10,12)",pKa1,8.7,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 7-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3918,CSc1[nH]c(=O)nc2c1ncn2C,"InChI=1S/C7H8N4OS/c1-11-3-8-4-5(11)9-7(12)10-6(4)13-2/h3H,1-2H3,(H,9,10,12)",pKaH1,1.7,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 9-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3918,CSc1[nH]c(=O)nc2c1ncn2C,"InChI=1S/C7H8N4OS/c1-11-3-8-4-5(11)9-7(12)10-6(4)13-2/h3H,1-2H3,(H,9,10,12)",pKa1,6.3,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 9-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3919,CSc1nc(=O)n(C)c2nc[nH]c12,"InChI=1S/C7H8N4OS/c1-11-5-4(8-3-9-5)6(13-2)10-7(11)12/h3H,1-2H3,(H,8,9)",pKaH1,1.4,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(3H)-one, 3-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3919,CSc1nc(=O)n(C)c2nc[nH]c12,"InChI=1S/C7H8N4OS/c1-11-5-4(8-3-9-5)6(13-2)10-7(11)12/h3H,1-2H3,(H,8,9)",pKa1,7.7,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(3H)-one, 3-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3920,CSc1nc2nc[nH]c2c(=O)n1C,"InChI=1S/C7H8N4OS/c1-11-6(12)4-5(9-3-8-4)10-7(11)13-2/h3H,1-2H3,(H,8,9)",pKa1,9.5,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 1-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3921,CSc1nc2ncn(C)c2c(=O)[nH]1,"InChI=1S/C7H8N4OS/c1-11-3-8-5-4(11)6(12)10-7(9-5)13-2/h3H,1-2H3,(H,9,10,12)",pKa1,8,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 7-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3922,CSc1nc2c(ncn2C)c(=O)[nH]1,"InChI=1S/C7H8N4OS/c1-11-3-8-4-5(11)9-7(13-2)10-6(4)12/h3H,1-2H3,(H,9,10,12)",pKa1,9.5,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 9-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3923,CSc1nc(=O)c2[nH]cnc2n1C,"InChI=1S/C7H8N4OS/c1-11-5-4(8-3-9-5)6(12)10-7(11)13-2/h3H,1-2H3,(H,8,9)",pKaH1,0,,Conditions not stated,O,Uncertain,R18,,,"purin-6(3H)-one, 3-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3923,CSc1nc(=O)c2[nH]cnc2n1C,"InChI=1S/C7H8N4OS/c1-11-5-4(8-3-9-5)6(12)10-7(11)13-2/h3H,1-2H3,(H,8,9)",pKa1,8.7,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(3H)-one, 3-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3924,CSc1nc2nc(SC)[nH]c2c(=O)[nH]1,"InChI=1S/C7H8N4OS2/c1-13-6-8-3-4(9-6)10-7(14-2)11-5(3)12/h1-2H3,(H2,8,9,10,11,12)",pKaH1,1.4,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2,8-bis(methylthio)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant3924,CSc1nc2nc(SC)[nH]c2c(=O)[nH]1,"InChI=1S/C7H8N4OS2/c1-13-6-8-3-4(9-6)10-7(14-2)11-5(3)12/h1-2H3,(H2,8,9,10,11,12)",pKa1,7.5,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2,8-bis(methylthio)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3924,CSc1nc2nc(SC)[nH]c2c(=O)[nH]1,"InChI=1S/C7H8N4OS2/c1-13-6-8-3-4(9-6)10-7(14-2)11-5(3)12/h1-2H3,(H2,8,9,10,11,12)",pKa2,10.75,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2,8-bis(methylthio)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3925,O=[PH](O)Cc1ccc(Cl)cc1,"InChI=1S/C7H8ClO2P/c8-7-3-1-6(2-4-7)5-11(9)10/h1-4,11H,5H2,(H,9,10)",pKa1,2.39,20,C=0.005,E3bg,Uncertain,N28,,,4-Chlorophenylmethylphosphinic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3926,CCOC(=O)c1c[nH]c(=S)[nH]c1=O,"InChI=1S/C7H8N2O3S/c1-2-12-6(11)4-3-8-7(13)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,13)",pKa1,6.43,25,Mixed constant,E3d,Uncertain,G2,,,"Ethyl 1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"5-Pyrimidinecarboxylic acid ethyl ester, 1,2,3,4-tetrahydro-4-oxo-2-thioxo",serjeant,,A,, -serjeant3926,CCOC(=O)c1c[nH]c(=S)[nH]c1=O,"InChI=1S/C7H8N2O3S/c1-2-12-6(11)4-3-8-7(13)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,13)",pKa1,6.4,35,Mixed constant,E3d,Very uncertain,G2,,,"Ethyl 1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"5-Pyrimidinecarboxylic acid ethyl ester, 1,2,3,4-tetrahydro-4-oxo-2-thioxo",serjeant,,A,, -serjeant3926,CCOC(=O)c1c[nH]c(=S)[nH]c1=O,"InChI=1S/C7H8N2O3S/c1-2-12-6(11)4-3-8-7(13)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,13)",pKa1,6.27,45,Mixed constant,E3d,Very uncertain,G2,,,"Ethyl 1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"5-Pyrimidinecarboxylic acid ethyl ester, 1,2,3,4-tetrahydro-4-oxo-2-thioxo",serjeant,,A,, -serjeant3927,CCSc1nc(=O)c(C(=O)O)c[nH]1,"InChI=1S/C7H8N2O3S/c1-2-13-7-8-3-4(6(11)12)5(10)9-7/h3H,2H2,1H3,(H,11,12)(H,8,9,10)",pKa1,6.01,25,"C=0.002, I=0.1((CH3)4 NBr)",E3bg,Approximate,T63,,,"5-Pyrimidinecarboxylic acid, 2-ethylthio-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3927,CCSc1nc(=O)c(C(=O)O)c[nH]1,"InChI=1S/C7H8N2O3S/c1-2-13-7-8-3-4(6(11)12)5(10)9-7/h3H,2H2,1H3,(H,11,12)(H,8,9,10)",pKa2,10.52,25,"C=0.002, I=0.1((CH3)4 NBr)",E3bg,Approximate,T63,,,"5-Pyrimidinecarboxylic acid, 2-ethylthio-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3928,O=[PH](O)COc1ccc(Cl)cc1,"InChI=1S/C7H8ClO3P/c8-6-1-3-7(4-2-6)11-5-12(9)10/h1-4,12H,5H2,(H,9,10)",pKa1,1,20,,O5,Approximate,P60,,,"phenoxymethylphosphinic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3929,O=C(NP(=O)(O)O)c1ccccc1,"InChI=1S/C7H8NO4P/c9-7(8-13(10,11)12)6-4-2-1-3-5-6/h1-5H,(H3,8,9,10,11,12)",pKa1,1.99,30,"I=0.1 (KCl), mixed constants -Solutions of monocyclohexyl ammonium salt used",E3bg,Approximate,Z9,,,"phosphoramidic acid, N-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3929,O=C(NP(=O)(O)O)c1ccccc1,"InChI=1S/C7H8NO4P/c9-7(8-13(10,11)12)6-4-2-1-3-5-6/h1-5H,(H3,8,9,10,11,12)",pKa2,6.42,30,"I=0.1 (KCl), mixed constants -Solutions of monocyclohexyl ammonium salt used",E3bg,Approximate,Z9,,,"phosphoramidic acid, N-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3929,O=C(NP(=O)(O)O)c1ccccc1,"InChI=1S/C7H8NO4P/c9-7(8-13(10,11)12)6-4-2-1-3-5-6/h1-5H,(H3,8,9,10,11,12)",pKa3,14,30,"I=0.1 (KCl), mixed constants -Solutions of monocyclohexyl ammonium salt used",E3bg,Very uncertain,Z9,,,"phosphoramidic acid, N-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,30 (assumed), -serjeant3930,O=C(O)CN(CC(=O)O)c1nccs1,"InChI=1S/C7H8N2O4S/c10-5(11)3-9(4-6(12)13)7-8-1-2-14-7/h1-2H,3-4H2,(H,10,11)(H,12,13)",pKa3,9.28,,,E,,D66,,,"3-Azapentanedioic acid, 3-(2-thiazolyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-thiazolyl)",serjeant,,A,, -serjeant3930,O=C(O)CN(CC(=O)O)c1nccs1,"InChI=1S/C7H8N2O4S/c10-5(11)3-9(4-6(12)13)7-8-1-2-14-7/h1-2H,3-4H2,(H,10,11)(H,12,13)",pKa4,9.81,,,E,,D66,,,"3-Azapentanedioic acid, 3-(2-thiazolyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-thiazolyl)",serjeant,,A,, -serjeant3931,O=P(O)(O)COc1ccccc1Cl,"InChI=1S/C7H8ClO4P/c8-6-3-1-2-4-7(6)12-5-13(9,10)11/h1-4H,5H2,(H2,9,10,11)",pKa1,1.43,20,I=0.01-0.02,O5,Approximate,P60,,,"phenoxymethylphosphonic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3931,O=P(O)(O)COc1ccccc1Cl,"InChI=1S/C7H8ClO4P/c8-6-3-1-2-4-7(6)12-5-13(9,10)11/h1-4H,5H2,(H2,9,10,11)",pKa2,6.83,20,I=0.02,E3bg,Approximate,P60,,,"phenoxymethylphosphonic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3931,O=P(O)(O)COc1ccccc1Cl,"InChI=1S/C7H8ClO4P/c8-6-3-1-2-4-7(6)12-5-13(9,10)11/h1-4H,5H2,(H2,9,10,11)",pKa2,6.8,20,I=0.01-0.02,O5,Approximate,P60,,,"phenoxymethylphosphonic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant3932,O=P(O)(O)COc1ccc(Cl)cc1,"InChI=1S/C7H8ClO4P/c8-6-1-3-7(4-2-6)12-5-13(9,10)11/h1-4H,5H2,(H2,9,10,11)",pKa2,6.82,20,I=0.02,E3bg,Approximate,P60,,,"phenoxymethylphosphonic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3933,C[n+]1ccccc1C=NO.[I-],"InChI=1S/C7H8N2O.HI/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H",pKa1(anti),8,,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,PAM-2,serjeant,,A,, -serjeant3933,C[n+]1ccccc1C=NO.[I-],"InChI=1S/C7H8N2O.HI/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H",pKa1(syn),9.9,,C=0.04,E3bg,Very uncertain,W36,,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,PAM-2,serjeant,,A,, -serjeant3933,C[n+]1ccccc1C=NO.[I-],"InChI=1S/C7H8N2O.HI/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H",pKa1,8,25,"C=0.005-0.01, mixed constant",E3bg,Uncertain,L65,,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,PAM-2,serjeant,,A,, -serjeant3933,C[n+]1ccccc1C=NO.[I-],"InChI=1S/C7H8N2O.HI/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H",pKa1,7.82,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,PAM-2,serjeant,,A,, -serjeant3934,C[n+]1cccc(C=NO)c1.[I-],"InChI=1S/C7H8N2O.HI/c1-9-4-2-3-7(6-9)5-8-10;/h2-6H,1H3;1H",pKa1,9.2,,C=0.04,E3bg,Uncertain,W36,,,3-hydroxyiminomethyl- 1-Methylpyridinium iodide,"['OPSIN_name1', 'chemaxon_name1']",2,PAM-3,serjeant,,A,, -serjeant3934,C[n+]1cccc(C=NO)c1.[I-],"InChI=1S/C7H8N2O.HI/c1-9-4-2-3-7(6-9)5-8-10;/h2-6H,1H3;1H",pKa1,9.1,25,"C=0.005-0.01, I=0.5(KNO3), mixed constant",E3bg,Uncertain,L65,,,3-hydroxyiminomethyl- 1-Methylpyridinium iodide,"['OPSIN_name1', 'chemaxon_name1']",2,PAM-3,serjeant,,A,, -serjeant3934,C[n+]1cccc(C=NO)c1.[I-],"InChI=1S/C7H8N2O.HI/c1-9-4-2-3-7(6-9)5-8-10;/h2-6H,1H3;1H",pKa1,9.1,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,3-hydroxyiminomethyl- 1-Methylpyridinium iodide,"['OPSIN_name1', 'chemaxon_name1']",2,PAM-3,serjeant,,A,, -serjeant3935,C[n+]1ccc(C=NO)cc1.[I-],"InChI=1S/C7H8N2O.HI/c1-9-4-2-7(3-5-9)6-8-10;/h2-6H,1H3;1H",pKa1,8.6,,C=0.04,E3bg,Uncertain,W36,,,4-hydroxyiminomethyl- 1-Methylpyridinium iodide,"['OPSIN_name1', 'chemaxon_name1']",2,PAM-4,serjeant,,A,, -serjeant3935,C[n+]1ccc(C=NO)cc1.[I-],"InChI=1S/C7H8N2O.HI/c1-9-4-2-7(3-5-9)6-8-10;/h2-6H,1H3;1H",pKa1,8.5,25,"C=0.005-0.01, I=0.5(KNO3), mixed constant",E3bg,Uncertain,L65,,,4-hydroxyiminomethyl- 1-Methylpyridinium iodide,"['OPSIN_name1', 'chemaxon_name1']",2,PAM-4,serjeant,,A,, -serjeant3935,C[n+]1ccc(C=NO)cc1.[I-],"InChI=1S/C7H8N2O.HI/c1-9-4-2-7(3-5-9)6-8-10;/h2-6H,1H3;1H",pKa1,8.23,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,4-hydroxyiminomethyl- 1-Methylpyridinium iodide,"['OPSIN_name1', 'chemaxon_name1']",2,PAM-4,serjeant,,A,, -serjeant3936,Cc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)",pKa1,10.17,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W33,,,"benzenesulfonamide, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3937,C[n+]1cccc(O)c1C=NO.[I-],"InChI=1S/C7H8N2O2.HI/c1-9-4-2-3-7(10)6(9)5-8-11;/h2-5,10H,1H3;1H",pK(OH),4.8,,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 3-hydroxy-2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant3938,C[n+]1ccccc1C(=O)NO.[I-],"InChI=1S/C7H8N2O2.HI/c1-9-5-3-2-4-6(9)7(10)8-11;/h2-5H,1H3,(H-,8,10,11);1H",pKa1,5.25,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"1-Methylpyridinium iodide, 2-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,2-Pyridinecarbohydroxamic acid 1-methiodide,serjeant,,A,, -serjeant3938,C[n+]1ccccc1C(=O)NO.[I-],"InChI=1S/C7H8N2O2.HI/c1-9-5-3-2-4-6(9)7(10)8-11;/h2-5H,1H3,(H-,8,10,11);1H",pKa1,5.5,not_stated,C=0.04,E3bg,Uncertain,H2,,,"1-Methylpyridinium iodide, 2-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,2-Pyridinecarbohydroxamic acid 1-methiodide,serjeant,,A,, -serjeant3939,C[n+]1cccc(C(=O)NO)c1.[I-],"InChI=1S/C7H8N2O2.HI/c1-9-4-2-3-6(5-9)7(10)8-11;/h2-5H,1H3,(H-,8,10,11);1H",pKa1,6.41,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"1-Methylpyridinium iodide, 3-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,3-Pyridinecarbohydroxamic acid 1-methiodide,serjeant,,A,, -serjeant3939,C[n+]1cccc(C(=O)NO)c1.[I-],"InChI=1S/C7H8N2O2.HI/c1-9-4-2-3-6(5-9)7(10)8-11;/h2-5H,1H3,(H-,8,10,11);1H",pKa1,6.5,not_stated,C=0.04,E3bg,Uncertain,H2,,,"1-Methylpyridinium iodide, 3-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,3-Pyridinecarbohydroxamic acid 1-methiodide,serjeant,,A,, -serjeant3940,C[n+]1ccc(C(=O)NO)cc1.[I-],"InChI=1S/C7H8N2O2.HI/c1-9-4-2-6(3-5-9)7(10)8-11;/h2-5H,1H3,(H-,8,10,11);1H",pKa1,5.95,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"1-Methylpyridinium iodide, 4-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,4-Pyridinecarbohydroxamic acid 1-methiodide,serjeant,,A,, -serjeant3940,C[n+]1ccc(C(=O)NO)cc1.[I-],"InChI=1S/C7H8N2O2.HI/c1-9-4-2-6(3-5-9)7(10)8-11;/h2-5H,1H3,(H-,8,10,11);1H",pKa1,6.3,,C=0.04,E3bg,Uncertain,H2,,,"1-Methylpyridinium iodide, 4-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,4-Pyridinecarbohydroxamic acid 1-methiodide,serjeant,,A,, -serjeant3941,COc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C7H9NO3S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H2,8,9,10)",pKa1,10.22,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W33,,,"benzenesulfonamide, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3942,O=S(=O)(O)CCc1ccccn1,"InChI=1S/C7H9NO3S/c9-12(10,11)6-4-7-3-1-2-5-8-7/h1-3,5H,4,6H2,(H,9,10,11)",pKa1,5.14,25,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,B15,,,2-(2-pyridyl)- Ethanesulfonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3943b,CCOC(=O)/C=C1/NC(=O)CS1,"InChI=1S/C7H9NO3S/c1-2-11-7(10)3-6-8-5(9)4-12-6/h3H,2,4H2,1H3,(H,8,9)/b6-3-",pKa1,8.02,not_stated,I=0.01,O5,Uncertain,T14,,,Ethyl 2-(4-oxothiazolidin-2-ylidene)acetate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3944,Cc1cccc(C(O)S(=O)(=O)O)n1,"InChI=1S/C7H9NO4S/c1-5-3-2-4-6(8-5)7(9)13(10,11)12/h2-4,7,9H,1H3,(H,10,11,12)",pKa1,4.83,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, α-hydroxy-α-(6-methyl-2-pyridyl)-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3944,Cc1cccc(C(O)S(=O)(=O)O)n1,"InChI=1S/C7H9NO4S/c1-5-3-2-4-6(8-5)7(9)13(10,11)12/h2-4,7,9H,1H3,(H,10,11,12)",pKa2,9.88,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, α-hydroxy-α-(6-methyl-2-pyridyl)-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3945,CCCc1cc(=O)[nH]c(=S)[nH]1,"InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",pKa1,7.76,25,Mixed constant,E3d,Uncertain,G2,,,"2,3-dihydro-6-propyl-2-thioxo-Pyrimidin-4(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3945,CCCc1cc(=O)[nH]c(=S)[nH]1,"InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",pKa1,7.48,35,Mixed constant,E3d,Very uncertain,G2,,,"2,3-dihydro-6-propyl-2-thioxo-Pyrimidin-4(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3945,CCCc1cc(=O)[nH]c(=S)[nH]1,"InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",pKa1,7.17,45,Mixed constant,E3d,Very uncertain,G2,,,"2,3-dihydro-6-propyl-2-thioxo-Pyrimidin-4(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3945,CCCc1cc(=O)[nH]c(=S)[nH]1,"InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",pKa1,7.8,25,"C=0.0001, mixed constant",O5,Uncertain,G2,,,"2,3-dihydro-6-propyl-2-thioxo-Pyrimidin-4(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3946,COP(=O)(O)c1ccc(N)cc1,"InChI=1S/C7H10NO3P/c1-11-12(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3,(H,9,10)",pKa1,3.8,not_stated,Mixed constant,E3d,Very uncertain,B175,,,Methyl hydrogen 4-aminophenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3949,NC(c1ccccc1)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C7H11NO6P2/c8-7(15(9,10)11,16(12,13)14)6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)(H2,12,13,14)",pKa1,1.6,25,"I=0.1(KCl), mixed constant",E3bg,Uncertain,D71,,,1-amino-1-phenyl- Methylenediphosphonic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3949,NC(c1ccccc1)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C7H11NO6P2/c8-7(15(9,10)11,16(12,13)14)6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)(H2,12,13,14)",pKa2,5.29,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,D71,,,1-amino-1-phenyl- Methylenediphosphonic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), -serjeant3949,NC(c1ccccc1)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C7H11NO6P2/c8-7(15(9,10)11,16(12,13)14)6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)(H2,12,13,14)",pKa3,8.17,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,D71,,,1-amino-1-phenyl- Methylenediphosphonic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), -serjeant3949,NC(c1ccccc1)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C7H11NO6P2/c8-7(15(9,10)11,16(12,13)14)6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)(H2,12,13,14)",pKa4(NH+),10.29,25,"I=0.1(KCl), mixed constant",E3bg,Uncertain,D71,,,1-amino-1-phenyl- Methylenediphosphonic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), -serjeant3951,CSCCC(NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)",pKaH1,3.16,25,I=0.1(NaClO4),E3bg,Approximate,S139,,,"5-Thiahexanoic acid, 2-(aminoacetylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",5,Glycyl-DL-methionine,serjeant,,AH,, -serjeant3951,CSCCC(NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)",pKa1,8.51,25,I=0.1(NaClO4),E3bg,Approximate,S139,,,"5-Thiahexanoic acid, 2-(aminoacetylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",5,Glycyl-DL-methionine,serjeant,,A,, -serjeant3953,C[N+](C)(C)CCCC(=O)O.[Cl-],"InChI=1S/C7H15NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-6H2,1-3H3;1H",pKa1,4.02,25,C=0.01,E3bg,Approximate,Y5,,,"butanoic acid, 4-trimethylammonio-, chloride-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant3954,C[N+](C)(C)CC(O)CC(=O)O.[Cl-],"InChI=1S/C7H15NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;/h6,9H,4-5H2,1-3H3;1H",pKa1,3.8,25,C=0.01,E3bg,Approximate,Y5,,,"butanoic acid, 3-hydroxy-4-trimethylammonio-, chloride-",['manual_inconsistent'],1,Carnitine hydrochloride,serjeant,,A,, -serjeant3955,C[N+](C)(C)CCCC(=O)NO.[Br-],"InChI=1S/C7H16N2O2.BrH/c1-9(2,3)6-4-5-7(10)8-11;/h4-6H2,1-3H3,(H-,8,10,11);1H",pKa1,8.6,25,"C=0.02, I=0.1 (KCl), mixed constant",E3bg,Uncertain,M66,,,"butanohydroxamic acid, 4-trimethylammonio-, bromide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25(?), -serjeant3956,F[B-](F)(F)F.N#[N+]c1ccccc1C(=O)O,"InChI=1S/C7H4N2O2.BF4/c8-9-6-4-2-1-3-5(6)7(10)11;2-1(3,4)5/h1-4H;/q;-1/p+1",pKa1,1.47,0,Mixed constant,E3bg,Uncertain,L36,,,"benzenediazonium fluoborate, 2-carboxy-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3957,F[B-](F)(F)F.N#[N+]c1cccc(C(=O)O)c1,"InChI=1S/C7H4N2O2.BF4/c8-9-6-3-1-2-5(4-6)7(10)11;2-1(3,4)5/h1-4H;/q;-1/p+1",pKa1,2.55,0,Mixed constant,E3bg,Uncertain,L36,,,"benzenediazonium fluoborate, 3-carboxy-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3958,F[B-](F)(F)F.N#[N+]c1ccc(C(=O)O)cc1,"InChI=1S/C7H4N2O2.BF4/c8-9-6-3-1-5(2-4-6)7(10)11;2-1(3,4)5/h1-4H;/q;-1/p+1",pKa1,2.41,0,Mixed constant,E3bg,Uncertain,L36,,,"benzenediazonium fluoborate, 4-carboxy-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant3959,O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C8H4O9/c9-5(10)1-2(6(11)12)4(8(15)16)17-3(1)7(13)14/h(H,9,10)(H,11,12)(H,13,14)(H,15,16)",pKa1,1.37,not_stated,Mixed constants,E3bg,Uncertain,C69,,,Furantetracarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3959,O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C8H4O9/c9-5(10)1-2(6(11)12)4(8(15)16)17-3(1)7(13)14/h(H,9,10)(H,11,12)(H,13,14)(H,15,16)",pKa2,2.1,not_stated,Mixed constants,E3bg,Uncertain,C69,,,Furantetracarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3959,O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C8H4O9/c9-5(10)1-2(6(11)12)4(8(15)16)17-3(1)7(13)14/h(H,9,10)(H,11,12)(H,13,14)(H,15,16)",pKa3,3.73,not_stated,Mixed constants,E3bg,Uncertain,C69,,,Furantetracarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3959,O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C8H4O9/c9-5(10)1-2(6(11)12)4(8(15)16)17-3(1)7(13)14/h(H,9,10)(H,11,12)(H,13,14)(H,15,16)",pKa4,7.7,not_stated,Mixed constants,E3bg,Uncertain,C69,,,Furantetracarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3960,O=Cc1ccccc1C=O,InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H,pKa1,13,25,"C=0.0001, pK of hydrated species","O7, R4",Approximate,B111,,,"1,2-Benzenedicarbaldehyde","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant3961,Oc1cccc2occc12,"InChI=1S/C8H6O2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,9H",pKa1,9.06,20,2% ethanol,O5,Approximate,D32,,,Benzo[b]furan-4-ol,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,2% ethanol -serjeant3962,O=Cc1cccc(C(=O)O)c1,"InChI=1S/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)",pKa1,3.84,25,,E3bg,Approximate,H58,,,"benzoic acid, 3-formyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3963,O=Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)",pKa1,3.77,25,,E3bg,Approximate,H58,,,"benzoic acid, 4-formyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3963,O=Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)",pKa1,3.75,25,,C2,Approximate,H58,,,"benzoic acid, 4-formyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3964,O=C(O)c1cccccc1=O,"InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(7)8(10)11/h1-5H,(H,10,11)",pKa1,3.73,25,C=0.001,E3bg,Approximate,T5,,,"cycloheptatriene-1-carboxylic acid, 7-oxo-1,3,5-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3965,O=C(O)c1ccccc1C(=O)O,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa1,2.97,35,I=0.03,"E3bg, R3d",Approximate,N7,, Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Phthalic acid,serjeant,,A,, -serjeant3965,O=C(O)c1ccccc1C(=O)O,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa2,5.43,35,I=0.03,"E3bg, R3d",Approximate,N7,, Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Phthalic acid,serjeant,,A,, -serjeant3965,O=C(O)c1ccccc1C(=O)O,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa1,2.76,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,, Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Phthalic acid,serjeant,,A,, -serjeant3965,O=C(O)c1ccccc1C(=O)O,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa2,4.92,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,, Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Phthalic acid,serjeant,,A,, -serjeant3965,O=C(O)c1ccccc1C(=O)O,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa1,2.63,25,"I=1.0(KNO3), concentration constants",E3bg,Approximate,R5,, Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Phthalic acid,serjeant,,A,, -serjeant3965,O=C(O)c1ccccc1C(=O)O,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa2,4.73,25,"I=1.0(KNO3), concentration constants",E3bg,Approximate,R5,, Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Phthalic acid,serjeant,,A,, -serjeant3965,O=C(O)c1ccccc1C(=O)O,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa1,3.05,25,I=3.0(NaClO4),E3bg,Uncertain,P5,, Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Phthalic acid,serjeant,,A,, -serjeant3965,O=C(O)c1ccccc1C(=O)O,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa2,4.89,25,I=3.0(NaClO4),E3bg,Uncertain,P5,, Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Phthalic acid,serjeant,,A,, -serjeant3966,O=C(O)c1cccc(C(=O)O)c1,"InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa1,3.7,25,"C=0.00016, I=0.014",O5,Approximate,A66,,,"1,3-Benzenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3966,O=C(O)c1cccc(C(=O)O)c1,"InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa2,4.6,25,"C=0.00016, I=0.014",O5,Approximate,A66,,,"1,3-Benzenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3966,O=C(O)c1cccc(C(=O)O)c1,"InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa1,3,20,C=0.005,E3bg,Uncertain,D44,Values in mixed solvents are also given,,"1,3-Benzenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3967,O=C(O)c1ccc(C(=O)O)cc1,"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa2,4.34,20,"I=0.1 (KCl), mixed constant",E3bg,Approximate,W32,,,"1,4-Benzenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3967,O=C(O)c1ccc(C(=O)O)cc1,"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa1,3.5,20,C=0.005,E3bg,Uncertain,D44,,,"1,4-Benzenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3968,O=C(O)c1ccc2c(c1)OCO2,"InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)",pKa1,4.5,25,"C=0.003, 5%(v/v) ethanol",E3bg,Uncertain,B190,,,"benzoic acid, 3,4-methylenedioxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,5%(v/v) ethanol -serjeant3969,O=C(O)c1ccccc(O)c1=O,"InChI=1S/C8H6O4/c9-6-4-2-1-3-5(7(6)10)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa1,3.2,25,C=0.001,E3bg,Approximate,T5,,,"1,3,5-Cycloheptatriene-1-carboxylic acid, 6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3969,O=C(O)c1ccccc(O)c1=O,"InChI=1S/C8H6O4/c9-6-4-2-1-3-5(7(6)10)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa2,7.98,25,C=0.001,E3bg,Approximate,T5,,,"1,3,5-Cycloheptatriene-1-carboxylic acid, 6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3970,O=C(O)c1ccc(O)c(=O)cc1,"InChI=1S/C8H6O4/c9-6-3-1-5(8(11)12)2-4-7(6)10/h1-4H,(H,9,10)(H,11,12)",pKa1,4.05,25,C=0.001,E3bg,Approximate,T5,,,"4-hydroxy-5-oxo-1,3,6- Cycloheptatriene-1-carboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3970,O=C(O)c1ccc(O)c(=O)cc1,"InChI=1S/C8H6O4/c9-6-3-1-5(8(11)12)2-4-7(6)10/h1-4H,(H,9,10)(H,11,12)",pKa2,6.41,25,C=0.001,E3bg,Approximate,T5,,,"4-hydroxy-5-oxo-1,3,6- Cycloheptatriene-1-carboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3971,O=C(O)c1cccc(O)c(=O)c1,"InChI=1S/C8H6O4/c9-6-3-1-2-5(8(11)12)4-7(6)10/h1-4H,(H,9,10)(H,11,12)",pKa1,3.42,25,C=0.001,E3bg,Approximate,T5,,,"4-hydroxy-3-oxo-1,4,6- Cycloheptatriene-1-carboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3971,O=C(O)c1cccc(O)c(=O)c1,"InChI=1S/C8H6O4/c9-6-3-1-2-5(8(11)12)4-7(6)10/h1-4H,(H,9,10)(H,11,12)",pKa2,7.03,25,C=0.001,E3bg,Approximate,T5,,,"4-hydroxy-3-oxo-1,4,6- Cycloheptatriene-1-carboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3972,c1ccc2[nH]ccc2c1,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",pKa1(NH),16.97,25,"In aq. KOH, H_ scale",O7,Uncertain,Y3,,,Indole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,KOH -serjeant3973,CC(=O)c1ccccc1,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",pKa1,19.2,,,KIN,Uncertain,B47,,,Acetophenone,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3974,Cc1cccc(C=O)c1,"InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3",pKa1,15,25,"C=0.0001, pK of hydrate","O7,R4",Uncertain,B111,,,"benzaldehyde, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3975,Cc1ccc(C=O)cc1,"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3",pKa1,15.39,25,"C=0.0001, pK of hydrate","O7,R4",Uncertain,B111,,,"benzaldehyde, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.307,25,m=0.005-0.02,"E1cg, R4",Reliable,K30,, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.305,25,Equation given for variation of pK with temperature,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.311,25,Equation given for variation of pK with temperature,"C2, R1a/b",Approximate,F18,, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.2,31,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,R11,, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.33,25,I<0.07,O3,Approximate,B51,, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.79,25,Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.287,15,Equation given for variation of pK with temperature,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.329,35,Equation given for variation of pK with temperature,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.374,50,Equation given for variation of pK with temperature,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.407,60,Equation given for variation of pK with temperature,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.462,75,Equation given for variation of pK with temperature,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.529,90,Equation given for variation of pK with temperature,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.095,25,"Equation given for variation of pK with temperature -P=1000 (bar)","C2, R1a/b",Approximate,F18,, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1000 (bar),A,, -serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,3.917,25,"Equation given for variation of pK with temperature -P=2000 (bar)","C2, R1a/b",Approximate,F18,, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2000 (bar),A,, -serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,3.762,25,"Equation given for variation of pK with temperature -P=3000 (bar)","C2, R1a/b",Approximate,F18,, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,3000 (bar),A,, -serjeant3977,O=C(CO)c1ccccc1,"InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2",pKa1,10.22,25,"I=0.1-0.15(NaClO4), mixed constant",E3bg,Approximate,F25,,,"acetophenone, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3977,O=C(CO)c1ccccc1,"InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2",pKa1,10.26,25,C=0.0002,O5,Approximate,M19,,,"acetophenone, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3977,O=C(CO)c1ccccc1,"InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2",pKa1,10.07,25,"I=0.1, mixed constant",O5,Approximate,M19,,,"acetophenone, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3977,O=C(CO)c1ccccc1,"InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2",pKa1,10.06,20,"I=0.1-0.15(NaClO4), mixed constant",O5,Approximate,P30,,,"acetophenone, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3978,CC(=O)c1cccc(O)c1,"InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3",pKa1,9.25,25,"C=0.0003, I=0.01",O5,Approximate,E23,,,"acetophenone, 3-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3979,CC(=O)c1ccc(O)cc1,"InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3",pKa1,8.05,25,"C=0.0003, I=0.01",O5,Approximate,E23,,,"acetophenone, 4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3979,CC(=O)c1ccc(O)cc1,"InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3",pKa1,8.01,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"acetophenone, 4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3979,CC(=O)c1ccc(O)cc1,"InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3",pKa1,7.87,25,"C=0.0002, I=0.1, mixed constant",O5,Approximate,M19,,,"acetophenone, 4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3980,COc1cccc(C=O)c1,"InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3",pKa1,14.61,25,"C=0.001, 1% ethanol, pK of hydrate","O7, R4",Uncertain,B111,,,"benzaldehyde, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant3981,COc1ccc(C=O)cc1,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",pKa1,15.96,25,"C=0.0001, 1% ethanol, pK of hydrate","O7, R4",Uncertain,B111,,,"benzaldehyde, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant3982,Cc1ccccc1C(=O)O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.98,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant3982,Cc1ccccc1C(=O)O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.93,25,I=0.008,E3bg,Approximate,L76,,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3982,Cc1ccccc1C(=O)O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.898,25,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3982,Cc1ccccc1C(=O)O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.868,15,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3982,Cc1ccccc1C(=O)O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.876,20,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3982,Cc1ccccc1C(=O)O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.907,30,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3982,Cc1ccccc1C(=O)O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.912,35,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3982,Cc1ccccc1C(=O)O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.931,40,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3983,Cc1cccc(C(=O)O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.254,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,, Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3983,Cc1cccc(C(=O)O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.274,25,Thermodynamic values are derived from the results,O5,Approximate,W38,, Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3983,Cc1cccc(C(=O)O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.29,25,I=0.008,E3bg,Approximate,L76,, Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3983,Cc1cccc(C(=O)O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.29,20,C=0.001 in 1% ethanol,E3bg,Approximate,P26,, Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant3983,Cc1cccc(C(=O)O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.303,15,Thermodynamic values are derived from the results,O5,Approximate,W38,, Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3983,Cc1cccc(C(=O)O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.286,20,Thermodynamic values are derived from the results,O5,Approximate,W38,, Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3983,Cc1cccc(C(=O)O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.255,30,Thermodynamic values are derived from the results,O5,Approximate,W38,, Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3983,Cc1cccc(C(=O)O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.24,35,Thermodynamic values are derived from the results,O5,Approximate,W38,, Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3983,Cc1cccc(C(=O)O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.238,40,Thermodynamic values are derived from the results,O5,Approximate,W38,, Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3984,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.373,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3984,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.367,25,Value calculated from thermodynamic data given in the reference,O5,Approximate,W38,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3984,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.41,25,I=0.01,E3bg,Approximate,L76,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3984,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.4,20,"C=0.001, 1% ethanol",E3bg,Approximate,P25,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant3984,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.37,,Conditions not stated,O5,Uncertain,S62,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3984,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.389,15,Value calculated from thermodynamic data given in the reference,O5,Approximate,W38,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3984,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.377,20,Value calculated from thermodynamic data given in the reference,O5,Approximate,W38,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3984,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.347,30,Value calculated from thermodynamic data given in the reference,O5,Approximate,W38,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3984,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.333,35,Value calculated from thermodynamic data given in the reference,O5,Approximate,W38,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3984,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.325,40,Value calculated from thermodynamic data given in the reference,O5,Approximate,W38,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3985,Cc1ccccc(=O)c1O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(9)8(6)10/h2-5H,1H3,(H,9,10)",pKa1,7.92,25,,E3bg,Uncertain,Y15,,,"cycloheptatrien-1-one, 2-hydroxy-3-methyl-2,4,6-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3986,Cc1cccc(=O)c(O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(9)8(10)5-6/h2-5H,1H3,(H,9,10)",pKa1,7.26,25,,E3bg,Uncertain,Y15,,,"cycloheptatrien-1-one, 2-hydroxy-4-methyl-2,4,6-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3987,Cc1ccc(O)c(=O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(9)8(10)5-3-6/h2-5H,1H3,(H,9,10)",pKa1,7.32,25,,E3bg,Uncertain,Y15,,,"cycloheptatrien-1-one, 2-hydroxy-5-methyl-2,4,6-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3988,O=C(O)C(O)c1ccccc1,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",pKa1,3.19,25,I=0.1(KNO3),E3bg,Approximate,P80,,,"acetic acid, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3988,O=C(O)C(O)c1ccccc1,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",pKa1,3.14,25,"I=1.0(KNO3), concentration constant",E3bg,Approximate,P80,,,"acetic acid, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant3988,O=C(O)C(O)c1ccccc1,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",pKa1,2.91,20,"I=1.0(KNO3), concentration constant",ROT,Uncertain,C84,,,"acetic acid, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3988,O=C(O)C(O)c1ccccc1,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",pKa2,16.39,20,"I=1.0(KNO3), concentration constant",ROT,Uncertain,C84,,,"acetic acid, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3988,O=C(O)C(O)c1ccccc1,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",pKa2,15.1,,Conditions not stated,O5,Uncertain,B43,,,"acetic acid, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant3989,O=C(O)COc1ccccc1,"InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,3.11,20,I=0.005,E3bg,Approximate,P60,,"n H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3989,O=C(O)COc1ccccc1,"InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,3.12,20,I=0.001,O5,Approximate,P60,,"n H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), -serjeant3989,O=C(O)COc1ccccc1,"InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,3.16,25,I=0.001,E3ag,Approximate,H48,,"n H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3989,O=C(O)COc1ccccc1,"InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,3.182,25,C=0.01,E3bg,Approximate,P12,,"n H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3989,O=C(O)COc1ccccc1,"InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,2.93,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,S133,,"n H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3989,O=C(O)COc1ccccc1,"InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,2.96,31,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,R11,Values in mixed solvents are also given,"n H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3990,CC(=O)c1cccc(O)c1O,"InChI=1S/C8H8O3/c1-5(9)6-3-2-4-7(10)8(6)11/h2-4,10-11H,1H3",pKa1,9,25,By extrapolation from values in ethanol/water mixtures for I=0.002-0.20,E3bg,Uncertain,A77,,,"acetophenone, 2,3-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3990,CC(=O)c1cccc(O)c1O,"InChI=1S/C8H8O3/c1-5(9)6-3-2-4-7(10)8(6)11/h2-4,10-11H,1H3",pKa2,13.4,25,By extrapolation from values in ethanol/water mixtures for I=0.002-0.20,E3bg,Very uncertain,A77,,,"acetophenone, 2,3-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), -serjeant3990,CC(=O)c1cccc(O)c1O,"InChI=1S/C8H8O3/c1-5(9)6-3-2-4-7(10)8(6)11/h2-4,10-11H,1H3",pKa1,8.96,25,Activity corrections based on potentiometric studies in ethanol/water,O5,Uncertain,A77,,,"acetophenone, 2,3-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, ethanol/water -serjeant3990,CC(=O)c1cccc(O)c1O,"InChI=1S/C8H8O3/c1-5(9)6-3-2-4-7(10)8(6)11/h2-4,10-11H,1H3",pKa2,13.4,25,Activity corrections based on potentiometric studies in ethanol/water,O7,Very uncertain,A77,,,"acetophenone, 2,3-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), ethanol/water -serjeant3990,CC(=O)c1cccc(O)c1O,"InChI=1S/C8H8O3/c1-5(9)6-3-2-4-7(10)8(6)11/h2-4,10-11H,1H3",pKaH1(CO),-6.96,25,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,A77,,,"acetophenone, 2,3-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,AH,,H2SO4 -serjeant3991,CC(=O)c1ccc(O)cc1O,"InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3",pKa1,7.42,25,By extrapolation from values in ethanol/water for I=0.002-0.20,E3bg,Uncertain,A77,,,"acetophenone, 2,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3991,CC(=O)c1ccc(O)cc1O,"InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3",pKa2,12,25,By extrapolation from values in ethanol/water for I=0.002-0.20,E3bg,Very uncertain,A77,,,"acetophenone, 2,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), -serjeant3991,CC(=O)c1ccc(O)cc1O,"InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3",pKa1,7.43,25,Activity corrections based on potentiometric studies in ethanol/water,O5,Very uncertain,A77,,,"acetophenone, 2,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, ethanol/water -serjeant3991,CC(=O)c1ccc(O)cc1O,"InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3",pKa2,12.4,25,Activity corrections based on potentiometric studies in ethanol/water,O7,Very uncertain,A77,,,"acetophenone, 2,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), ethanol/water -serjeant3991,CC(=O)c1ccc(O)cc1O,"InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3",pKaH1,-5.11,25,"In aq. H2SO4 solutions, Ho scale",O6,Very uncertain,A77,,,"acetophenone, 2,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,AH,,H2SO4 -serjeant3991,CC(=O)c1ccc(O)cc1O,"InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3",pKa1,7.1,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"acetophenone, 2,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,1-4% ethanol -serjeant3993,CC(=O)c1c(O)cccc1O,"InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3",pKa1,7.94,25,By extrapolation from values in ethanol/water mixtures for I=0.002-0.20,E3bg,Uncertain,A77,,,"acetophenone, 2,6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant3993,CC(=O)c1c(O)cccc1O,"InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3",pKa2,12.35,25,By extrapolation from values in ethanol/water mixtures for I=0.002-0.20,E3bg,Very uncertain,A77,,,"acetophenone, 2,6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), -serjeant3993,CC(=O)c1c(O)cccc1O,"InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3",pKa1,8,25,Activity corrections based on potentiometric studies in ethanol/water,O5,Uncertain,A77,,,"acetophenone, 2,6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, ethanol/water -serjeant3993,CC(=O)c1c(O)cccc1O,"InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3",pKa2,12.7,25,Activity corrections based on potentiometric studies in ethanol/water,O7,Very uncertain,A77,,,"acetophenone, 2,6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), ethanol/water -serjeant3993,CC(=O)c1c(O)cccc1O,"InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3",pKaH1,-5.35,25,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,A77,,,"acetophenone, 2,6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,AH,,H2SO4 -serjeant3993,CC(=O)c1c(O)cccc1O,"InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3",pKa1,8,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"acetophenone, 2,6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,1-4% ethanol -serjeant3994,COc1cc(C=O)ccc1O,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",pKa1,7.54,10,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"benzaldehyde, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillin,serjeant,,A,, -serjeant3994,COc1cc(C=O)ccc1O,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",pKa1,7.4,25,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"benzaldehyde, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillin,serjeant,,A,, -serjeant3994,COc1cc(C=O)ccc1O,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",pKa1,7.27,40,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"benzaldehyde, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillin,serjeant,,A,, -serjeant3994,COc1cc(C=O)ccc1O,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",pKa1,7.18,55,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"benzaldehyde, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillin,serjeant,,A,, -serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,2.95,25,C=0.001,O5,Approximate,E25,," Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa2,14.6,25,C=0.001,O5,Uncertain,E25,," Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.1,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,," Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa2,13.85,25,"I=0.1(KCl), concentration constants",O5,Uncertain,A1,," Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.014,25,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results," Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,2.82,25,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,P7,," Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.026,20,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results," Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.005,30,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results," Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,2.998,35,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results," Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,2.994,40,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results," Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,2.993,50,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results," Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3996,Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa1,3.4,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3996,Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa2,13.45,25,"I=0.1(KCl), concentration constants",O5,Uncertain,A1,,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3996,Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa1,3.172,25,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3996,Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa1,3.29,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant3996,Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa1,3.11,25,"C=0.00018, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3996,Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa1,2.97,25,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,P7,,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3996,Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa1,3.161,30,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3996,Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa1,3.153,35,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3996,Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa1,3.147,40,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3996,Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa1,3.144,45,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3997,Cc1ccc(O)c(C(=O)O)c1,"InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.15,25,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 2-hydroxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3997,Cc1ccc(O)c(C(=O)O)c1,"InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa2,13.35,25,"I=0.1 (KCl), concentration constants",O5,Uncertain,A1,,,"benzoic acid, 2-hydroxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant3997,Cc1ccc(O)c(C(=O)O)c1,"InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.03,25,"C=0.00025, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2-hydroxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3997,Cc1ccc(O)c(C(=O)O)c1,"InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,2.9,25,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,P7,,,"benzoic acid, 2-hydroxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3997,Cc1ccc(O)c(C(=O)O)c1,"InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.14,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-hydroxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant3998,Cc1cccc(O)c1C(=O)O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.32,25,C=0.0001-0.001,C1,Approximate,B123,,,"benzoic acid, 2-hydroxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3998,Cc1cccc(O)c1C(=O)O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.53,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 2-hydroxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant3998,Cc1cccc(O)c1C(=O)O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.16,25,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,P7,,,"benzoic acid, 2-hydroxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant3999,Cc1c(O)cccc1C(=O)O,"InChI=1S/C8H8O3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3,(H,10,11)",pKa1,3.83,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-hydroxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4000,Cc1ccc(C(=O)O)cc1O,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3,(H,10,11)",pKa1,4.32,20,"C=0.001, 1% ethanol",E3bg,Approximate,P24,,,"benzoic acid, 3-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4001,Cc1ccc(O)cc1C(=O)O,"InChI=1S/C8H8O3/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.92,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 5-hydroxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4002,Cc1cc(O)ccc1C(=O)O,"InChI=1S/C8H8O3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,4.71,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-hydroxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4003,Cc1cc(C(=O)O)ccc1O,"InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)",pKa1,4.68,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P26",,,"benzoic acid, 4-hydroxy-3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4004,COc1ccccc1C(=O)O,"InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.9,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,Y12,,,"benzoic acid, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4004,COc1ccccc1C(=O)O,"InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.13,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4005,COc1cccc(C(=O)O)c1,"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.095,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4005,COc1cccc(C(=O)O)c1,"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.086,25,Value calculated from thermodynamic data given in the reference,"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4005,COc1cccc(C(=O)O)c1,"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.995,25,"Value calculated from thermodynamic data given in the reference -P=500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,500 (bar),A,, -serjeant4005,COc1cccc(C(=O)O)c1,"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.911,25,"Value calculated from thermodynamic data given in the reference -P=1000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1000 (bar),A,, -serjeant4005,COc1cccc(C(=O)O)c1,"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.834,25,"Value calculated from thermodynamic data given in the reference -P=1500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1500 (bar),A,, -serjeant4005,COc1cccc(C(=O)O)c1,"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.759,25,"Value calculated from thermodynamic data given in the reference -P=2000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2000 (bar),A,, -serjeant4005,COc1cccc(C(=O)O)c1,"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.691,25,"Value calculated from thermodynamic data given in the reference -P=2500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2500 (bar),A,, -serjeant4005,COc1cccc(C(=O)O)c1,"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.625,25,"Value calculated from thermodynamic data given in the reference -P=3000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,3000 (bar),A,, -serjeant4006,COc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.496,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4006,COc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.511,25,Value calculated from thermodynamic data given in the reference,"C2, R1a/b",,F18,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4006,COc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.411,25,"Value calculated from thermodynamic data given in the reference -P=500 (bar)","C2, R1a/b",,F18,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,500 (bar),A,, -serjeant4006,COc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.32,25,"Value calculated from thermodynamic data given in the reference -P=1000 (bar)","C2, R1a/b",,F18,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1000 (bar),A,, -serjeant4006,COc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.237,25,"Value calculated from thermodynamic data given in the reference -P=1500 (bar)","C2, R1a/b",,F18,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1500 (bar),A,, -serjeant4006,COc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.156,25,"Value calculated from thermodynamic data given in the reference -P=2000 (bar)","C2, R1a/b",,F18,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2000 (bar),A,, -serjeant4006,COc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.083,25,"Value calculated from thermodynamic data given in the reference -P=2500 (bar)","C2, R1a/b",,F18,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2500 (bar),A,, -serjeant4006,COc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.013,25,"Value calculated from thermodynamic data given in the reference -P=3000 (bar)","C2, R1a/b",,F18,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,3000 (bar),A,, -serjeant4007,COc1ccccc(=O)c1O,"InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(9)8(7)10/h2-5H,1H3,(H,9,10)",pKa1,8,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-methoxy-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4008,COc1cccc(=O)c(O)c1,"InChI=1S/C8H8O3/c1-11-6-3-2-4-7(9)8(10)5-6/h2-5H,1H3,(H,9,10)",pKa1,7.24,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4009,COc1ccc(O)c(=O)cc1,"InChI=1S/C8H8O3/c1-11-6-2-4-7(9)8(10)5-3-6/h2-5H,1H3,(H,9,10)",pKa1,7.75,25,,E3bg,Uncertain,Y16,,,"2-hydroxy-5-methoxy-2,4,6-Cycloheptatrien-1-one","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4010,COC(=O)c1ccccc1O,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",pKa1,9.87,20,"I=0.1-0.15(NaClO4), mixed constant",O5,Approximate,P30,,,Methyl 2-hydroxybenzoate,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Methyl salicylate,serjeant,,A,, -serjeant4010,COC(=O)c1ccccc1O,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",pKa1,10.19,25,"I=1.0(NaClO4), mixed constant",O5,Uncertain,A11,,,Methyl 2-hydroxybenzoate,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Methyl salicylate,serjeant,,A,, -serjeant4011,O=C(O)Cc1ccc(O)c(O)c1,"InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",pKa1,4.25,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,,,"acetic acid, 2-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4011,O=C(O)Cc1ccc(O)c(O)c1,"InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",pKa2,9.44,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,,,"acetic acid, 2-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4011,O=C(O)Cc1ccc(O)c(O)c1,"InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",pKa3,12,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Uncertain,A80,,,"acetic acid, 2-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,30 (assumed), -serjeant4012,O=C(O)COc1ccccc1O,"InChI=1S/C8H8O4/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)",pKa1,3.02,25,C=0.01,E3bg,Approximate,B114,,,"acetic acid, 2-(2-hydroxyphenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4013,COc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa1,3.31,25,"C=0.00014, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2-hydroxy-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4014,COc1ccc(O)c(C(=O)O)c1,"InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,2.94,25,"C=0.0002, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2-hydroxy-5-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4015,COc1ccc(C(=O)O)cc1O,"InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)",pKa1,4.47,25,,O5,Approximate,N35,,,"benzoic acid, 3-hydroxy-4-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isovanillic acid,serjeant,,A,, -serjeant4015,COc1ccc(C(=O)O)cc1O,"InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)",pKa2,10.1,25,,O5,Approximate,N35,,,"benzoic acid, 3-hydroxy-4-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isovanillic acid,serjeant,,A,, -serjeant4016,COc1cc(C(=O)O)ccc1O,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",pKa1,4.51,25,,O5,Approximate,N35,,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillic acid,serjeant,,A,, -serjeant4016,COc1cc(C(=O)O)ccc1O,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",pKa2,9.39,25,,O5,Approximate,N35,,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillic acid,serjeant,,A,, -serjeant4016,COc1cc(C(=O)O)ccc1O,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",pKa1,4.47,25,,E3bg,Approximate,C35,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillic acid,serjeant,,A,, -serjeant4016,COc1cc(C(=O)O)ccc1O,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",pKa1,4.43,30,,E3bg,Approximate,C35,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillic acid,serjeant,,A,, -serjeant4016,COc1cc(C(=O)O)ccc1O,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",pKa1,4.39,40,,E3bg,Approximate,C35,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillic acid,serjeant,,A,, -serjeant4016,COc1cc(C(=O)O)ccc1O,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",pKa1,4.44,50,,E3bg,Approximate,C35,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillic acid,serjeant,,A,, -serjeant4016,COc1cc(C(=O)O)ccc1O,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",pKa1,4.48,60,,E3bg,Approximate,C35,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillic acid,serjeant,,A,, -serjeant4017,O=C(O)C1=C(C(=O)O)CC=CC1,"InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2H,3-4H2,(H,9,10)(H,11,12)",pKa1,3.64,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1,4-Cyclohexadiene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4017,O=C(O)C1=C(C(=O)O)CC=CC1,"InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2H,3-4H2,(H,9,10)(H,11,12)",pKa2,4.9,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1,4-Cyclohexadiene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4018,O=C(O)C1=CC=CCC1C(=O)O,"InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-3,6H,4H2,(H,9,10)(H,11,12)",pKa1,4.08,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"2,4-Cyclohexadiene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4018,O=C(O)C1=CC=CCC1C(=O)O,"InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-3,6H,4H2,(H,9,10)(H,11,12)",pKa2,5.02,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"2,4-Cyclohexadiene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4019,O=C(O)C1=CCC=CC1C(=O)O,"InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1,3-5H,2H2,(H,9,10)(H,11,12)",pKa1,4.06,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1,5-Cyclohexadiene-1, 2-dicarboxylic acid-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4019,O=C(O)C1=CCC=CC1C(=O)O,"InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1,3-5H,2H2,(H,9,10)(H,11,12)",pKa2,5.03,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1,5-Cyclohexadiene-1, 2-dicarboxylic acid-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4020,COC(=O)c1cccc(O)c1O,"InChI=1S/C8H8O4/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4,9-10H,1H3",pKa1,9.1,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"Methyl 2,3-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4020,COC(=O)c1cccc(O)c1O,"InChI=1S/C8H8O4/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4,9-10H,1H3",pKa2,12.94,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"Methyl 2,3-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4021,COC(=O)c1ccc(O)cc1O,"InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3",pKa1,8.02,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"Methyl 2,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4021,COC(=O)c1ccc(O)cc1O,"InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3",pKa2,11.73,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"Methyl 2,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4021,COC(=O)c1ccc(O)cc1O,"InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3",pKa1,7.9,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"Methyl 2,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1-4% ethanol -serjeant4022,COC(=O)c1cc(O)ccc1O,"InChI=1S/C8H8O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3",pKa1,9.63,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"Methyl 2,5-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4022,COC(=O)c1cc(O)ccc1O,"InChI=1S/C8H8O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3",pKa2,12.02,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"Methyl 2,5-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4023,COC(=O)c1c(O)cccc1O,"InChI=1S/C8H8O4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-10H,1H3",pKa1,8.96,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"Methyl 2,6-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4023,COC(=O)c1c(O)cccc1O,"InChI=1S/C8H8O4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-10H,1H3",pKa2,11.56,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"Methyl 2,6-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4023,COC(=O)c1c(O)cccc1O,"InChI=1S/C8H8O4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-10H,1H3",pKa1,8.7,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"Methyl 2,6-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1-4% ethanol -serjeant4024,COC(=O)c1ccc(O)c(O)c1,"InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3",pKa1,8.18,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"Methyl 3,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4024,COC(=O)c1ccc(O)c(O)c1,"InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3",pKa2,13.04,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"Methyl 3,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4025,COC(=O)c1cc(O)cc(O)c1,"InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3",pKa1,8.71,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"Methyl 3,5-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4025,COC(=O)c1cc(O)cc(O)c1,"InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3",pKa2,10.66,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"Methyl 3,5-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4026,Cc1cc(=O)c(C(=O)O)c(C)o1,"InChI=1S/C8H8O4/c1-4-3-6(9)7(8(10)11)5(2)12-4/h3H,1-2H3,(H,10,11)",pKa1,3.36,25,,C1,Approximate,S10,,,"4H-Pyran-3-carboxylic acid, 2,6-dimethyl-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4027,CC(=O)c1c(O)cc(C)oc1=O,"InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,10H,1-2H3",pKa1,5.53,20,C=0.001-0.0025,E3bg,Approximate,A37,,,"2H-Pyran-2-one, 3-acetyl-4-hydroxy-6-methyl-",['manual_inconsistent'],1,Dehydroacetic acid,serjeant,,A,, -serjeant4027,CC(=O)c1c(O)cc(C)oc1=O,"InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,10H,1-2H3",pKa1,5.12,25,"I=0.15, mixed constant",,,A1a,,,"2H-Pyran-2-one, 3-acetyl-4-hydroxy-6-methyl-",['manual_inconsistent'],1,Dehydroacetic acid,serjeant,,A,, -serjeant4028,CCOC(=O)c1cc(=O)c(O)co1,"InChI=1S/C8H8O5/c1-2-12-8(11)7-3-5(9)6(10)4-13-7/h3-4,10H,2H2,1H3",pKa1,6.8,25,Mixed constant,E3bg,Uncertain,E9,,,Ethyl 5-hydroxy-4-oxo-4H-pyran-2-carboxylate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,4H-Pyran-2-carboxylic acid ethyl ester 5-hydroxy-4-oxo,serjeant,,A,room temp, -serjeant4029,COC(=O)c1cc(O)c(O)c(O)c1,"InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3",pKa1,7.88,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"Methyl 3,4,5-trihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4030,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKa1,13.18,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,KOH -serjeant4030,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKa1,13.18,25,C=0.001,O7,Uncertain,T21,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4031,CCc1ccccc1O,"InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3",pKa1,10.2,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4031,CCc1ccccc1O,"InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3",pKa1,10.47,20,2% ethanol,O5,Approximate,D29,,,"phenol, 2-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,2% ethanol -serjeant4031,CCc1ccccc1O,"InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3",pKa1,10.27,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 2-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4031,CCc1ccccc1O,"InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3",pK(excited),4.5,,"pK of electronically, excited singlet state calculated, assuming pK=9.9 in ground state",FLU/05,Very uncertain,B25,,,"phenol, 2-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,10.069,25,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,10.17,20,2% ethanol,O5,Approximate,D29,,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,2% ethanol -serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,10.07,25,2% ethanol,O5,Approximate,W11,,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,2% ethanol -serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pK(excited),4.5,,"pK of electronically, excited singlet state calculated, assuming pK=9.9 in ground state",FLU/05,Very uncertain,B25,,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,10.374,5,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,10.289,10,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,10.21,15,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,10.137,20,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,10.006,30,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,9.949,35,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,9.895,40,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,9.846,45,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,9.802,50,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4033,CCc1ccc(O)cc1,"InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3",pKa1,10.21,25,"pK of electronically, excited singlet state calculated, assuming pK=10.0 in ground state",O5,Approximate,W11,,,"phenol, 4-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4033,CCc1ccc(O)cc1,"InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3",pKa1,10.38,20,2% ethanol,O5,Approximate,D29,,,"phenol, 4-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,2% ethanol -serjeant4033,CCc1ccc(O)cc1,"InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3",pKa1,10.18,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4033,CCc1ccc(O)cc1,"InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3",pK(excited),4.3,,"pK of electronically, excited singlet state calculated, assuming pK=10.0 in ground state",FLU/05,Uncertain,B25,,,"phenol, 4-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant4034,Cc1cccc(O)c1C,"InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3",pKa1,10.544,25,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4034,Cc1cccc(O)c1C,"InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3",pKa1,10.54,25,C=0.00017,O5,Approximate,H32,,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4034,Cc1cccc(O)c1C,"InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3",pKa1,10.57,20,C=0.00017,O5,,R22,,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4034,Cc1cccc(O)c1C,"InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3",pKa1,10.863,5,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4034,Cc1cccc(O)c1C,"InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3",pKa1,10.772,10,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4034,Cc1cccc(O)c1C,"InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3",pKa1,10.693,15,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4034,Cc1cccc(O)c1C,"InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3",pKa1,10.613,20,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4034,Cc1cccc(O)c1C,"InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3",pKa1,10.477,30,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4034,Cc1cccc(O)c1C,"InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3",pKa1,10.376,38,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4035,Cc1ccc(O)c(C)c1,"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",pKa1,10.595,25,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4035,Cc1ccc(O)c(C)c1,"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",pKa1,10.6,25,C=0.00018,O5,Approximate,H32,,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4035,Cc1ccc(O)c(C)c1,"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",pKa1,10.63,20,C=0.00018,O5,,R22,,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4035,Cc1ccc(O)c(C)c1,"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",pKa1,10.916,5,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4035,Cc1ccc(O)c(C)c1,"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",pKa1,10.824,10,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4035,Cc1ccc(O)c(C)c1,"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",pKa1,10.748,15,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4035,Cc1ccc(O)c(C)c1,"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",pKa1,10.668,20,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4035,Cc1ccc(O)c(C)c1,"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",pKa1,10.529,30,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4035,Cc1ccc(O)c(C)c1,"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",pKa1,10.424,38,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4036,Cc1ccc(C)c(O)c1,"InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",pKa1,10.41,25,C=0.00016,O5,Approximate,H32,,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4036,Cc1ccc(C)c(O)c1,"InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",pKa1,10.404,25,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4036,Cc1ccc(C)c(O)c1,"InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",pKa1,10.46,20,C=0.00004,O5,,R22,,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4036,Cc1ccc(C)c(O)c1,"InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",pKa1,10.712,5,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4036,Cc1ccc(C)c(O)c1,"InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",pKa1,10.623,10,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4036,Cc1ccc(C)c(O)c1,"InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",pKa1,10.549,15,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4036,Cc1ccc(C)c(O)c1,"InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",pKa1,10.472,20,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4036,Cc1ccc(C)c(O)c1,"InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",pKa1,10.335,30,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4036,Cc1ccc(C)c(O)c1,"InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",pKa1,10.235,38,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.65,20,C=0.005-0.01,E3bg,Approximate,D31,,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.615,25,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.63,25,C=0.00016,O5,Approximate,H32,,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.59,25,C=0.0064,E3bg,Approximate,F16,,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.66,20,C=0.0064,O5,,R22,,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.92,5,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.835,10,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.757,15,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.684,20,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.549,30,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.456,38,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4038,Cc1ccc(O)cc1C,"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3",pKa1,10.36,25,C=0.00015,O5,Approximate,H32,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4038,Cc1ccc(O)cc1C,"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3",pKa1,10.356,25,C=4E-05,O1,Approximate,C40,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4038,Cc1ccc(O)cc1C,"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3",pKa1,10.43,20,C=4E-05,O5,,R22,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4038,Cc1ccc(O)cc1C,"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3",pKa1,10.656,5,C=4E-05,O1,Approximate,C40,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4038,Cc1ccc(O)cc1C,"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3",pKa1,10.569,10,C=4E-05,O1,Approximate,C40,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4038,Cc1ccc(O)cc1C,"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3",pKa1,10.498,15,C=4E-05,O1,Approximate,C40,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4038,Cc1ccc(O)cc1C,"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3",pKa1,10.422,20,C=4E-05,O1,Approximate,C40,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4038,Cc1ccc(O)cc1C,"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3",pKa1,10.291,30,C=4E-05,O1,Approximate,C40,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4038,Cc1ccc(O)cc1C,"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3",pKa1,10.197,38,C=4E-05,O1,Approximate,C40,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4039,Cc1cc(C)cc(O)c1,"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3",pKa1,10.19,25,C=0.00017,O5,Approximate,H32,,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4039,Cc1cc(C)cc(O)c1,"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3",pKa1,10.203,25,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4039,Cc1cc(C)cc(O)c1,"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3",pKa1,10.23,20,C=0.00004,O5,,R22,,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4039,Cc1cc(C)cc(O)c1,"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3",pKa1,10.5,5,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4039,Cc1cc(C)cc(O)c1,"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3",pKa1,10.416,10,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4039,Cc1cc(C)cc(O)c1,"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3",pKa1,10.343,15,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4039,Cc1cc(C)cc(O)c1,"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3",pKa1,10.27,20,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4039,Cc1cc(C)cc(O)c1,"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3",pKa1,10.14,30,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4039,Cc1cc(C)cc(O)c1,"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3",pKa1,10.044,38,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4040,OCCOc1ccccc1,"InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2",pKa1,15.1,25,,KIN,Uncertain,M126,,,"ethanol, 2-phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4041,CCOc1ccccc1O,"InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3",pKa1,10.109,25,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4041,CCOc1ccccc1O,"InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3",pKa1,10.447,5,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4041,CCOc1ccccc1O,"InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3",pKa1,10.355,10,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4041,CCOc1ccccc1O,"InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3",pKa1,10.269,15,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4041,CCOc1ccccc1O,"InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3",pKa1,10.186,20,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4041,CCOc1ccccc1O,"InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3",pKa1,10.034,30,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4041,CCOc1ccccc1O,"InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3",pKa1,9.964,35,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4041,CCOc1ccccc1O,"InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3",pKa1,9.898,40,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4041,CCOc1ccccc1O,"InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3",pKa1,9.834,45,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4041,CCOc1ccccc1O,"InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3",pKa1,9.775,50,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.655,25,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.54,25,m=0.00025,O5,Approximate,W11,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.953,5,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.868,10,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.791,15,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.72,20,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.595,30,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.54,35,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.491,40,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.446,45,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.406,50,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.369,55,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.337,60,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4043,CCOc1ccc(O)cc1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3",pKa1,10.13,25,,O5,Approximate,W11,,,"phenol, 4-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4044,COc1c(C)cccc1O,"InChI=1S/C8H10O2/c1-6-4-3-5-7(9)8(6)10-2/h3-5,9H,1-2H3",pKa1,9.74,20,"I=0.1, mixed constant (?)",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4045,COc1cc(C)ccc1O,"InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3",pKa1,10.28,25,"I=0.1, mixed constant(?)","O5a, R4",Approximate,L49,,,"phenol, 2-methoxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4045,COc1cc(C)ccc1O,"InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3",pKa1,10.21,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4046,COc1ccc(C)cc1O,"InChI=1S/C8H10O2/c1-6-3-4-8(10-2)7(9)5-6/h3-5,9H,1-2H3",pKa1,9.93,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4047,COc1cccc(C)c1O,"InChI=1S/C8H10O2/c1-6-4-3-5-7(10-2)8(6)9/h3-5,9H,1-2H3",pKa1,10.36,25,I=0.015,E3bg,Approximate,L48,,,"phenol, 2-methoxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4047,COc1cccc(C)c1O,"InChI=1S/C8H10O2/c1-6-4-3-5-7(10-2)8(6)9/h3-5,9H,1-2H3",pKa1,10.21,20,"I=0.1, mixed constant",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4048,COc1ccc(C)c(O)c1,"InChI=1S/C8H10O2/c1-6-3-4-7(10-2)5-8(6)9/h3-5,9H,1-2H3",pKa1,9.38,20,"I=0.1, mixed constant (?)",E3bg,Uncertain,S128,,,"phenol, 5-methoxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4049,COc1ccc(O)c(C)c1,"InChI=1S/C8H10O2/c1-6-5-7(10-2)3-4-8(6)9/h3-5,9H,1-2H3",pKa1,10.31,10,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4049,COc1ccc(O)c(C)c1,"InChI=1S/C8H10O2/c1-6-5-7(10-2)3-4-8(6)9/h3-5,9H,1-2H3",pKa1,10.21,20,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4049,COc1ccc(O)c(C)c1,"InChI=1S/C8H10O2/c1-6-5-7(10-2)3-4-8(6)9/h3-5,9H,1-2H3",pKa1,10.12,30,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4049,COc1ccc(O)c(C)c1,"InChI=1S/C8H10O2/c1-6-5-7(10-2)3-4-8(6)9/h3-5,9H,1-2H3",pKa1,10.21,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 4-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4050,COc1ccc(O)cc1C,"InChI=1S/C8H10O2/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3",pKa1,10.43,10,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4050,COc1ccc(O)cc1C,"InChI=1S/C8H10O2/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3",pKa1,10.31,20,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4050,COc1ccc(O)cc1C,"InChI=1S/C8H10O2/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3",pKa1,10.18,30,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4050,COc1ccc(O)cc1C,"InChI=1S/C8H10O2/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3",pKa1,10.31,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 4-methoxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4051,O=C(O)C12C3CCCC1C32,"InChI=1S/C8H10O2/c9-7(10)8-4-2-1-3-5(8)6(4)8/h4-6H,1-3H2,(H,9,10)",pKa1,4.6,,Conditions not stated,O5,Uncertain,C66,,,"Tricyclo[3.1.1.0(6,7)]heptane-6-carboxylic acid","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4052,CC1(C)C(=O)CC(=O)CC1=O,"InChI=1S/C8H10O3/c1-8(2)6(10)3-5(9)4-7(8)11/h3-4H2,1-2H3",pKa1,4.2,25,,E3bh,Approximate,S47,,,"1,3,5-Cyclohexanetrione, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4052,CC1(C)C(=O)CC(=O)CC1=O,"InChI=1S/C8H10O3/c1-8(2)6(10)3-5(9)4-7(8)11/h3-4H2,1-2H3",pKa2,9.73,25,,E3bh,Approximate,S47,,,"1,3,5-Cyclohexanetrione, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4053,OCc1ccc(O)c(CO)c1,"InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2",pKa1,9.69,25,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4053,OCc1ccc(O)c(CO)c1,"InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2",pKa1,9.75,20,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4053,OCc1ccc(O)c(CO)c1,"InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2",pKa1,9.63,30,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4053,OCc1ccc(O)c(CO)c1,"InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2",pKa1,9.57,35,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4053,OCc1ccc(O)c(CO)c1,"InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2",pKa1,9.52,40,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4053,OCc1ccc(O)c(CO)c1,"InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2",pKa1,9.46,45,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4053,OCc1ccc(O)c(CO)c1,"InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2",pKa1,9.41,50,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4053,OCc1ccc(O)c(CO)c1,"InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2",pKa1,9.36,55,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4053,OCc1ccc(O)c(CO)c1,"InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2",pKa1,9.31,60,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,9.345,25,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,9.517,10,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,9.458,15,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,9.402,20,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,9.292,30,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,9.237,35,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,9.185,40,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,9.136,45,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,9.086,50,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,9.038,55,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,8.988,60,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4055,COc1cccc(CO)c1O,"InChI=1S/C8H10O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,9-10H,5H2,1H3",pKa1,9.97,25,I=0.01,E3bg,Approximate,L48,,,"phenol, 2-hydroxymethyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4056,O=C(O)C1=C(C(=O)O)CCCC1,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H2,(H,9,10)(H,11,12)",pKa1,3.75,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4056,O=C(O)C1=C(C(=O)O)CCCC1,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H2,(H,9,10)(H,11,12)",pKa2,5.08,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4056,O=C(O)C1=C(C(=O)O)CCCC1,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H2,(H,9,10)(H,11,12)",pKa1,3.3,20,"C=0.001, mixed constants",E3bg,Uncertain,E1,,,"1-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4056,O=C(O)C1=C(C(=O)O)CCCC1,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H2,(H,9,10)(H,11,12)",pKa2,6.2,20,"C=0.001, mixed constants",E3bg,Uncertain,E1,,,"1-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4057,O=C(O)C1=CCCCC1C(=O)O,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h3,6H,1-2,4H2,(H,9,10)(H,11,12)",pKa1,4.34,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1-Cyclohexene-1,6-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4057,O=C(O)C1=CCCCC1C(=O)O,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h3,6H,1-2,4H2,(H,9,10)(H,11,12)",pKa2,5.31,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1-Cyclohexene-1,6-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4058a,[C@@H]1([C@H](CC=CC1)C(=O)O)C(=O)O,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6+",pKa1,3.75,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4058a,[C@@H]1([C@H](CC=CC1)C(=O)O)C(=O)O,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6+",pKa2,6.77,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4058b,[C@@H]1([C@@H](CC=CC1)C(=O)O)C(=O)O,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1",pKa1,3.89,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant4058b,[C@@H]1([C@@H](CC=CC1)C(=O)O)C(=O)O,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1",pKa2,5.82,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant4058,O=C(O)C1CC=CCC1C(=O)O,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)",pKa1,4.17,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4058,O=C(O)C1CC=CCC1C(=O)O,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)",pKa2,5.8,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4059,COC(=O)C1=C(C(=O)O)CCC1,"InChI=1S/C8H10O4/c1-12-8(11)6-4-2-3-5(6)7(9)10/h2-4H2,1H3,(H,9,10)",pKa1,2.94,25,C=0.005-0.009,E3bg,Approximate,M11,,,"1-Cyclopentene-1-carboxylic acid, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4061a,O=C(O)C1C2CCC(O2)C1C(=O)O,"InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)",pKa1(exo cis),4.07,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4061a,O=C(O)C1C2CCC(O2)C1C(=O)O,"InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)",pKa2(exo cis),6.32,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4061b,O=C(O)C1C2CCC(O2)C1C(=O)O,"InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)",pKa1,3.46,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant4061b,O=C(O)C1C2CCC(O2)C1C(=O)O,"InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)",pKa2,5.13,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant4062,Cc1nc(C)c2[nH]c(C)nc2n1,"InChI=1S/C8H10N4/c1-4-7-8(11-5(2)9-4)12-6(3)10-7/h1-3H3,(H,9,10,11,12)",pKaH1,4.49,20,"C<0.0001, I=0.01",O5,Approximate,B138,,,"purine, 2,6,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4062,Cc1nc(C)c2[nH]c(C)nc2n1,"InChI=1S/C8H10N4/c1-4-7-8(11-5(2)9-4)12-6(3)10-7/h1-3H3,(H,9,10,11,12)",pKa1,9.9,20,"C<0.0001, I=0.01",O5,Approximate,B138,,,"purine, 2,6,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4063,O=C(O)C12CCC(CC1)C2,"InChI=1S/C8H12O2/c9-7(10)8-3-1-6(5-8)2-4-8/h6H,1-5H2,(H,9,10)",pKa1,4.89,25,C=0.01,E3d,Approximate,W27,,,Bicyclo[2.2.1]heptane-1-carboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4063,O=C(O)C12CCC(CC1)C2,"InChI=1S/C8H12O2/c9-7(10)8-3-1-6(5-8)2-4-8/h6H,1-5H2,(H,9,10)",pKa1,4.876,25,C=0.01,E3bg,Approximate,W29,Values in mixed solvents are also given,,Bicyclo[2.2.1]heptane-1-carboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4064,CC1(C)CC(=O)CC(=O)C1,"InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3",pKa1,5.27,25,,C,Approximate,B49,,,"1,3-Cyclohexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Dimedone,serjeant,,A,, -serjeant4064,CC1(C)CC(=O)CC(=O)C1,"InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3",pKa1,5.25,25,,E3bh,Approximate,S47,,,"1,3-Cyclohexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Dimedone,serjeant,,A,, -serjeant4065,CC(=O)C1CCCCC1=O,"InChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3",pKa1,10.09,20,C=0.004,E3bg,Uncertain,S42,,,"cyclohexanone, 2-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4066,CC(C)(C)CC#CC(=O)O,"InChI=1S/C8H12O2/c1-8(2,3)6-4-5-7(9)10/h6H2,1-3H3,(H,9,10)",pKa1,2.53,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2-Hexynoic acid, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4067,O=C(O)CCC1CCCC1=O,"InChI=1S/C8H12O3/c9-7-3-1-2-6(7)4-5-8(10)11/h6H,1-5H2,(H,10,11)",pKa1,4.71,20,C=0.001-0.002,E3bg,Approximate,I4,,,"propanoic acid, 3-(2-oxocyclopentyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4068,O=C(O)CCCC1CCOC1=O,"InChI=1S/C8H12O4/c9-7(10)3-1-2-6-4-5-12-8(6)11/h6H,1-5H2,(H,9,10)",pKa1,4.76,20,C=0.001-0.002,E3bg,Approximate,I4,,,"butanoic acid, 4-(2-oxo-3-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4069,CCC(C(=O)O)=C(CC)C(=O)O,"InChI=1S/C8H12O4/c1-3-5(7(9)10)6(4-2)8(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)",pKa1,3.3,20,pk1 was corrected for the acid-anhydride equilibrium,E3bg,Uncertain,E1,,,"butenedioic acid, diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4069,CCC(C(=O)O)=C(CC)C(=O)O,"InChI=1S/C8H12O4/c1-3-5(7(9)10)6(4-2)8(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)",pKa2,6.2,20,pk1 was corrected for the acid-anhydride equilibrium,E3bg,Uncertain,E1,,,"butenedioic acid, diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4070a,CC1([C@H](C[C@H]1C(=O)O)C(=O)O)C,"InChI=1S/C8H12O4/c1-8(2)4(6(9)10)3-5(8)7(11)12/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,5+",pKa1,4.34,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"1,3-Cyclobutanedicarboxylic acid, 2,2-dimethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,Norpinic acid,serjeant,,A,25-30, -serjeant4070a,CC1([C@H](C[C@H]1C(=O)O)C(=O)O)C,"InChI=1S/C8H12O4/c1-8(2)4(6(9)10)3-5(8)7(11)12/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,5+",pKa2,5.51,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"1,3-Cyclobutanedicarboxylic acid, 2,2-dimethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,Norpinic acid,serjeant,,A,25-30, -serjeant4070b,CC1([C@H](C[C@@H]1C(=O)O)C(=O)O)C,"InChI=1S/C8H12O4/c1-8(2)4(6(9)10)3-5(8)7(11)12/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,5-/m1/s1",pKa1,4.44,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"1,3-Cyclobutanedicarboxylic acid, 2,2-dimethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,Norpinic acid,serjeant,,A,25-30 (assumed), -serjeant4070b,CC1([C@H](C[C@@H]1C(=O)O)C(=O)O)C,"InChI=1S/C8H12O4/c1-8(2)4(6(9)10)3-5(8)7(11)12/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,5-/m1/s1",pKa2,5.56,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"1,3-Cyclobutanedicarboxylic acid, 2,2-dimethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,Norpinic acid,serjeant,,A,25-30 (assumed), -serjeant4071a,[C@@H]1([C@H](CCCC1)C(=O)O)C(=O)O,"InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+",pKa1,4.44,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4071a,[C@@H]1([C@H](CCCC1)C(=O)O)C(=O)O,"InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+",pKa2,6.89,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4071b,[C@@H]1([C@@H](CCCC1)C(=O)O)C(=O)O,"InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1",pKa1,4.3,25,"C, 0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4071b,[C@@H]1([C@@H](CCCC1)C(=O)O)C(=O)O,"InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1",pKa2,6.06,25,"C, 0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4071a,[C@@H]1([C@H](CCCC1)C(=O)O)C(=O)O,"InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+",pKa1,4.25,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4071a,[C@@H]1([C@H](CCCC1)C(=O)O)C(=O)O,"InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+",pKa2,6.74,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4071b,[C@@H]1([C@@H](CCCC1)C(=O)O)C(=O)O,"InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1",pKa1,4.1,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant4071b,[C@@H]1([C@@H](CCCC1)C(=O)O)C(=O)O,"InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1",pKa2,5.96,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant4074,CCOC(=O)CC(=O)C(=O)OCC,"InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3",pKa1,7.49,,,E3d,,R51,,,Diethyl 2-oxobutanedioate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4075,O=C(O)CCC(CCC(=O)O)C(=O)O,"InChI=1S/C8H12O6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)(H,13,14)",pKa1,3.99,25,,E1e,Approximate,A78,,,"Pentane-1,3,5-tricarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4075,O=C(O)CCC(CCC(=O)O)C(=O)O,"InChI=1S/C8H12O6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)(H,13,14)",pKa2,4.88,25,,E1e,Approximate,A78,,,"Pentane-1,3,5-tricarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4075,O=C(O)CCC(CCC(=O)O)C(=O)O,"InChI=1S/C8H12O6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)(H,13,14)",pKa3,5.63,25,,E1e,Approximate,A78,,,"Pentane-1,3,5-tricarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4077,CC(=O)CC(=O)CC(C)C,"InChI=1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3",pKa1,8.95,20,C=0.01,E3bg/O5,Approximate,R52,,,"2,4-Heptanedione, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4078,CC(=O)C(C)C(=O)C(C)C,"InChI=1S/C8H14O2/c1-5(2)8(10)6(3)7(4)9/h5-6H,1-4H3",pKa1,11.8,20,C=0.002 C=0.01,E3bg/O5,Approximate,R52,,,"2,4-Hexanedione, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4079,CC(=O)CC(=O)C(C)(C)C,"InChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3",pKa1,10,20,"C=0.00002, I=0.1(NaClO4)",O5,Approximate,K49,,,"2,4-Hexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4079,CC(=O)CC(=O)C(C)(C)C,"InChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3",pKa1,9.94,20,C=0.01,E3bg/O5,Approximate,R52,,,"2,4-Hexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4079,CC(=O)CC(=O)C(C)(C)C,"InChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3",pKa1,10.11,15,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Hexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4079,CC(=O)CC(=O)C(C)(C)C,"InChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3",pKa1,10.01,25,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Hexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4079,CC(=O)CC(=O)C(C)(C)C,"InChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3",pKa1,9.89,45,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Hexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4080,CC(=O)C(C(C)=O)C(C)C,"InChI=1S/C8H14O2/c1-5(2)8(6(3)9)7(4)10/h5,8H,1-4H3",pKa1,12.85,20,C=0.01,E3bg/O5,Uncertain,R52,,,"2,4-Pentanedione, 3-isopropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4080a,O=C(O)C1(O)CCCCCC1,"InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)",pKa1,4.21,25,,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4080a,O=C(O)C1(O)CCCCCC1,"InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)",pKa1,4.102,25,I=2.00,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4080a,O=C(O)C1(O)CCCCCC1,"InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)",pKa1,3.983,25,I=1.00,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4080a,O=C(O)C1(O)CCCCCC1,"InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)",pKa1,3.959,25,I=0.50,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4080a,O=C(O)C1(O)CCCCCC1,"InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)",pKa1,3.987,25,I=0.20,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4080a,O=C(O)C1(O)CCCCCC1,"InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)",pKa1,4.024,25,I=0.10,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4080a,O=C(O)C1(O)CCCCCC1,"InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)",pKa1,4.062,25,I=0.05,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4080a,O=C(O)C1(O)CCCCCC1,"InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)",pKa1,4.107,25,I=0.02,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4080a,O=C(O)C1(O)CCCCCC1,"InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)",pKa1,4.133,25,I=0.01,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4081b,CO[C@@H]1CC[C@H](CC1)C(=O)O,"InChI=1S/C8H14O3/c1-11-7-4-2-6(3-5-7)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-",pKa1,4.66,25,C=0.01,E3bg,Approximate,S69,Values in mixed solvents are also given,,"cyclohexanecarboxylic acid, 4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4082,CCOC(=O)C(CC)C(C)=O,"InChI=1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3",pKa1,13,23,,E3bg,Uncertain,R53,,,Ethyl 2-ethyl-3-oxobutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4082,CCOC(=O)C(CC)C(C)=O,"InChI=1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3",pKa1,12.87,25.7,,O5,Uncertain,R53,,,Ethyl 2-ethyl-3-oxobutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4083,CCOC(=O)C(C)C(=O)CC,"InChI=1S/C8H14O3/c1-4-7(9)6(3)8(10)11-5-2/h6H,4-5H2,1-3H3",pKa1,13.06,25.7,,O5,Uncertain,R53,,,Ethyl 2-methyl-3-oxopentanoate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4084,CC(C)(C(=O)O)C(C)(C)C(=O)O,"InChI=1S/C8H14O4/c1-7(2,5(9)10)8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)",pKa1,3.56,25,,E3bg,Approximate,G22,,,"butanedioic acid, tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4084,CC(C)(C(=O)O)C(C)(C)C(=O)O,"InChI=1S/C8H14O4/c1-7(2,5(9)10)8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)",pKa2,7.41,25,,E3bg,Approximate,G22,,,"butanedioic acid, tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4084,CC(C)(C(=O)O)C(C)(C)C(=O)O,"InChI=1S/C8H14O4/c1-7(2,5(9)10)8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)",pKa1,4.2,25,,E3bg,Approximate,G22,,,"butanedioic acid, tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant4084,CC(C)(C(=O)O)C(C)(C)C(=O)O,"InChI=1S/C8H14O4/c1-7(2,5(9)10)8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)",pKa2,7.75,25,,E3bg,Approximate,G22,,,"butanedioic acid, tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant4085,O=C(O)CCCCCCC(=O)O,"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",pKa1,4.52,20,C=0.005,"E3bg,R3a",Approximate,D43,Values in mixed solvents are also given,,Octanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4085,O=C(O)CCCCCCC(=O)O,"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",pKa2,5.5,20,C=0.005,"E3bg,R3a",Uncertain,D43,Values in mixed solvents are also given,,Octanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), -serjeant4085,O=C(O)CCCCCCC(=O)O,"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",pKa1,4.53,25,I=0.1(KNO3),E3bg,Approximate,N32,,,Octanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4085,O=C(O)CCCCCCC(=O)O,"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",pKa2,5.52,25,I=0.1(KNO3),E3bg,Approximate,N32,,,Octanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4086,CC(C)C(CC(=O)O)CC(=O)O,"InChI=1S/C8H14O4/c1-5(2)6(3-7(9)10)4-8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)",pKa1,4.28,25,"C=0.00125, mixed constant","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4086,CC(C)C(CC(=O)O)CC(=O)O,"InChI=1S/C8H14O4/c1-5(2)6(3-7(9)10)4-8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)",pKa2,5.51,25,"C=0.00125, mixed constant","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4087,CCCC(CC(=O)O)CC(=O)O,"InChI=1S/C8H14O4/c1-2-3-6(4-7(9)10)5-8(11)12/h6H,2-5H2,1H3,(H,9,10)(H,11,12)",pKa1,4.32,25,"C=0.00125, mixed constants","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-propyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4087,CCCC(CC(=O)O)CC(=O)O,"InChI=1S/C8H14O4/c1-2-3-6(4-7(9)10)5-8(11)12/h6H,2-5H2,1H3,(H,9,10)(H,11,12)",pKa2,5.46,25,"C=0.00125, mixed constants","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-propyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4088,CCC(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)",pKa1,2.03,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4088,CCC(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)",pKa2,8.1,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4088,CCC(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)",pKa1,2.18,37,Mixed constants,E3bg,Uncertain,L33,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4088,CCC(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)",pKa2,7.93,37,Mixed constants,E3bg,Uncertain,L33,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4088,CCC(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)",pKa1,2.02,25,Mixed constants,E3bg,Approximate,G23,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4088,CCC(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)",pKa2,8.29,25,Mixed constants,E3bg,Approximate,G23,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4088,CCC(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)",pKa1,2.52,25,Mixed constants,E3bg,Approximate,G23,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O -serjeant4088,CCC(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)",pKa2,8.73,25,Mixed constants,E3bg,Approximate,G23,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O -serjeant4089,CC(C)(OC(C)(C)C(=O)O)C(=O)O,"InChI=1S/C8H14O5/c1-7(2,5(9)10)13-8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)",pKa1,3.45,20,C=0.005-0.01,"E3bg, R3c",Approximate,K47,,,"3-Oxapentanedioic acid, 2,2,4,4-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4089,CC(C)(OC(C)(C)C(=O)O)C(=O)O,"InChI=1S/C8H14O5/c1-7(2,5(9)10)13-8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)",pKa2,5.32,20,C=0.005-0.01,"E3bg, R3c",Approximate,K47,,,"3-Oxapentanedioic acid, 2,2,4,4-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4090,CC(C)CCC(O)(C(=O)O)C(=O)O,"InChI=1S/C8H14O5/c1-5(2)3-4-8(13,6(9)10)7(11)12/h5,13H,3-4H2,1-2H3,(H,9,10)(H,11,12)",pKa1,2.72,,,,,G37,,,"propanedioic acid, 2-hydroxy-2-isopentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4090,CC(C)CCC(O)(C(=O)O)C(=O)O,"InChI=1S/C8H14O5/c1-5(2)3-4-8(13,6(9)10)7(11)12/h5,13H,3-4H2,1-2H3,(H,9,10)(H,11,12)",pKa2,4.78,,,,,G37,,,"propanedioic acid, 2-hydroxy-2-isopentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4091,CCOC(=O)C(O)C(O)C(O)C(O)C(=O)O,"InChI=1S/C8H14O8/c1-2-16-8(15)6(12)4(10)3(9)5(11)7(13)14/h3-6,9-12H,2H2,1H3,(H,13,14)",pKa1,3.64,,,E3,,M26,,,Ethyl hydrogen mucate,['manual_no_smiles'],1,,serjeant,,A,, -serjeant4092,O=C(O)c1c(F)c(F)c(C(F)(F)F)c(F)c1F,"InChI=1S/C8HF7O2/c9-3-1(7(16)17)4(10)6(12)2(5(3)11)8(13,14)15/h(H,16,17)",pKa1,1.44,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 2,3,5,6-tetrafluoro-4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4093,O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O,"InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)",pKa2,2.94,20,C=0.002,E3bg,Approximate,W16,,,"1,2-Benzenedicarboxylic acid, tetrachloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4094,Cc1c(F)c(F)c(C(=O)O)c(F)c1F,"InChI=1S/C8H4F4O2/c1-2-4(9)6(11)3(8(13)14)7(12)5(2)10/h1H3,(H,13,14)",pKa1,2,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 2,3,5,6-tetrafluoro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4095,N#Cc1cccc(C=O)c1,"InChI=1S/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H",pK(hydrate),13.26,25,"C=0.0001, 1% ethanol pK of hydrate","O7, R4",Approximate,B111,,,"benzenecarbonitrile, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,1% ethanol -serjeant4096,N#Cc1ccc(C=O)cc1,"InChI=1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H",pK(hydrate),13.06,25,"C=0.0001, 1% ethanol pK of hydrate","O7, R4",Approximate,B111,,,"benzenecarbonitrile, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,1% ethanol -serjeant4097,O=C(c1ccccc1)C(F)(F)F,"InChI=1S/C8H5F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H",pK(hydrate),10,25,I=0.1 pK of hydrate,O5,Approximate,S116,,,"acetophenone, α-α-α-trifluoro-",['manual_no_smiles'],1,,serjeant,,other,, -serjeant4098,N#Cc1ccc(O)c(=O)cc1,"InChI=1S/C8H5NO2/c9-5-6-1-3-7(10)8(11)4-2-6/h1-4H,(H,10,11)",pKa1,3.72,25,I=2.0,O,,O14,,,"1,3,6-Cycloheptatriene-1-carbonitrile, 4-hydroxy-5-oxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4099,N#Cc1ccccc(=O)c1O,"InChI=1S/C8H5NO2/c9-5-6-3-1-2-4-7(10)8(6)11/h1-4H,(H,10,11)",pKa1,3.41,25,I=2.0,O5,Approximate,O15,,,"1,4,6-Cycloheptatriene-1-carbonitrile, 2-hydroxy-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4100,Cc1c(Br)cc(Br)c(O)c(=O)c1Br,"InChI=1S/C8H5Br3O2/c1-3-4(9)2-5(10)7(12)8(13)6(3)11/h2H,1H3,(H,12,13)",pKa1,5.17,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 3,5,7-tribromo-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4101,O=C1c2ccccc2C(=O)N1O,"InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h1-4,12H",pKa1,7,30,,E3bg,Uncertain,S117,,,"1,2-Benzenedicarboximide, N-hydroxy-","['chemaxon_nickname1', 'manual_only_one']",2,"Phthalimide, N-hydroxy",serjeant,,A,, -serjeant4102,N#Cc1ccc(O)c(C(=O)O)c1,"InChI=1S/C8H5NO3/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,10H,(H,11,12)",pKa1,2.38,25,"C=0.00025, I=0.01",O5,Approximate,D56,,,"benzoic acid, 3-cyano-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4103,N#Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H5NO3/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,10H,(H,11,12)",pKa1,2.35,25,"C=0.0002, I=0.01",O5,Approximate,D56,,,"benzoic acid, 4-cyano-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4104,O=C(O)COc1ccc(Cl)c(Cl)c1Cl,"InChI=1S/C8H5Cl3O3/c9-4-1-2-5(8(11)7(4)10)14-3-6(12)13/h1-2H,3H2,(H,12,13)",pKa1,2.6,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"phenoxyacetic acid, 2,3,4-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4105,O=C(O)COc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)",pKa1,2.833,25,C=0.00026-0.00099,"C2, R1c",Reliable,M58,,,"phenoxyacetic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4105,O=C(O)COc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)",pKa1,2.85,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"phenoxyacetic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4106,O=C(O)c1cccc(Cl)c1C(=O)O,"InChI=1S/C8H5ClO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa1,<2,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4106,O=C(O)c1cccc(Cl)c1C(=O)O,"InChI=1S/C8H5ClO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa2,4.49,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4107,O=C(O)c1cccc(Br)c1C(=O)O,"InChI=1S/C8H5BrO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa1,2.27,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 3-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4107,O=C(O)c1cccc(Br)c1C(=O)O,"InChI=1S/C8H5BrO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa2,4.35,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 3-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4108,O=C(O)c1ccc(Br)cc1C(=O)O,"InChI=1S/C8H5BrO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa1,2.5,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4108,O=C(O)c1ccc(Br)cc1C(=O)O,"InChI=1S/C8H5BrO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa2,4.6,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4109,O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O,"InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa1,2.11,35,I=0.03,"E3bg, R3d",Approximate,N7,,,"1,2-Benzenedicarboxylic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4109,O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O,"InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa2,4.48,35,I=0.03,"E3bg, R3d",Approximate,N7,,,"1,2-Benzenedicarboxylic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4109,O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O,"InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa1,<2,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4109,O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O,"InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa2,3.93,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4110,O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O,"InChI=1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa1,<2,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4110,O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O,"InChI=1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa2,4.12,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4112,Oc1cccc2sccc12,"InChI=1S/C8H6OS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,9H",pKa1,9.18,20,2% ethanol,O5,Approximate,D32,,,Benzo[b]thiophene-4-ol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,2% ethanol -serjeant4113,N#Cc1ccc(C(=O)NO)cc1,"InChI=1S/C8H6N2O2/c9-5-6-1-3-7(4-2-6)8(11)10-12/h1-4,12H,(H,10,11)",pKa1,8.26,25,C=0.01(?) (Possible error in detail given),E3bg,Approximate,A10,,,"benzohydroxamic acid, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4113,N#Cc1ccc(C(=O)NO)cc1,"InChI=1S/C8H6N2O2/c9-5-6-1-3-7(4-2-6)8(11)10-12/h1-4,12H,(H,10,11)",pKa1,8.16,30.5,"C=0.0006, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,"benzohydroxamic acid, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4113,N#Cc1ccc(C(=O)NO)cc1,"InChI=1S/C8H6N2O2/c9-5-6-1-3-7(4-2-6)8(11)10-12/h1-4,12H,(H,10,11)",pKa1,8.16,not_stated ,"C=0.04, I=0.1 (KCl)",E3bg,Uncertain,H2,,,"benzohydroxamic acid, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4114,N#CC(c1ccccc1)[N+](=O)[O-],"InChI=1S/C8H6N2O2/c9-6-8(10(11)12)7-4-2-1-3-5-7/h1-5,8H",pKa1,0.29,20,"C=0.0001, Ho values in HClO4 solutions",O6,Uncertain,T58,,,"ethanenitrile, 2-nitro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant4115,O=[N+]([O-])c1c[nH]c2ccccc12,"InChI=1S/C8H6N2O2/c11-10(12)8-5-9-7-4-2-1-3-6(7)8/h1-5,9H",pKa1,10.12,25,C=0.0001,O5,Approximate,T21,,,"indole, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4116,O=[N+]([O-])c1ccc2[nH]ccc2c1,"InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H",pKa1(NH),14.75,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"indole, 5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,KOH -serjeant4116,O=[N+]([O-])c1ccc2[nH]ccc2c1,"InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H",pKa1,14.75,25,C=0.0001,O7,Uncertain,T21,,,"indole, 5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4117,O=c1[nH]c(=O)c2ccccc2[nH]1,"InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)",pKa1,9.82,25,C=0.001,E3bg,Approximate,G62,,,"Quinazoline-2,4(1H,3H)-dione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4118,O=c1[nH]c2ccccc2[nH]c1=O,"InChI=1S/C8H6N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12)",pKa1,9.52,20,C=0.001,E3bg,Approximate,A36,,,"Quinoxaline-2,3(1H,4H)-dione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4119,CC(=O)c1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C8H6Cl2O2/c1-4(11)5-2-6(9)8(12)7(10)3-5/h2-3,12H,1H3",pKa1,4.6,25,C=0.0006,E3bg,Approximate,F17,,,"acetophenone, 3,5-dichloro-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4120,Cc1ccc(Br)c(O)c(=O)c1Br,"InChI=1S/C8H6Br2O2/c1-4-2-3-5(9)7(11)8(12)6(4)10/h2-3H,1H3,(H,11,12)",pKa1,5.59,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 2,6-dibromo-7-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4121,Cc1cc(Br)c(O)c(=O)c(Br)c1,"InChI=1S/C8H6Br2O2/c1-4-2-5(9)7(11)8(12)6(10)3-4/h2-3H,1H3,(H,11,12)",pKa1,5.35,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 2,6-dibromo-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4122,O=C(O)COc1ccc(Cl)cc1Cl,"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",pKa1,2.896,25,C=0.0003-0.0015,"C2, R1c",Reliable,M58,,,"phenoxyacetic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4122,O=C(O)COc1ccc(Cl)cc1Cl,"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",pKa1,2.86,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"phenoxyacetic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4122,O=C(O)COc1ccc(Cl)cc1Cl,"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",pKa1,2.9,20,I=0.0005,E3bg,Approximate,P31,,,"phenoxyacetic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4122,O=C(O)COc1ccc(Cl)cc1Cl,"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",pKa1,2.78,20,I=1.0(KNO3),E3bg,Approximate,P31,,,"phenoxyacetic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), -serjeant4122,O=C(O)COc1ccc(Cl)cc1Cl,"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",pKa1,2.93,25,I=1.0(KNO3),C,,W19,,,"phenoxyacetic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4123,O=C(O)COc1cc(Cl)ccc1Cl,"InChI=1S/C8H6Cl2O3/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",pKa1,2.94,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"phenoxyacetic acid, 2,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4124,O=C(O)COc1c(Cl)cccc1Cl,"InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12)",pKa1,3.3,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"phenoxyacetic acid, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4125,O=C(O)COc1ccc(Cl)c(Cl)c1,"InChI=1S/C8H6Cl2O3/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)",pKa1,2.92,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"phenoxyacetic acid, 3,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4126,O=C1CS(=O)(=O)c2ccccc21,"InChI=1S/C8H6O3S/c9-7-5-12(10,11)8-4-2-1-3-6(7)8/h1-4H,5H2",pKa1,2.88,20,,E3bg,Uncertain,S42,,,"Benzo[b]thiophen-3(2H)-one 1,1-dioxide","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4127,Cn1cnc2nc(C(=O)O)c(=O)[nH]c2c1=O,"InChI=1S/C8H6N4O4/c1-12-2-9-5-3(7(12)14)11-6(13)4(10-5)8(15)16/h2H,1H3,(H,11,13)(H,15,16)",pKa1,2.4,,,E3bg,Uncertain,P48,,,"7-Pteridinecarboxylic acid, 3,4,5,6-tetrahydro-3-methyl-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4127,Cn1cnc2nc(C(=O)O)c(=O)[nH]c2c1=O,"InChI=1S/C8H6N4O4/c1-12-2-9-5-3(7(12)14)11-6(13)4(10-5)8(15)16/h2H,1H3,(H,11,13)(H,15,16)",pKa2,6.75,,,E3bg,Approximate,P48,,,"7-Pteridinecarboxylic acid, 3,4,5,6-tetrahydro-3-methyl-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4128,Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[nH]c21,"InChI=1S/C8H6N4O5/c1-12-4-2(5(13)11-8(12)17)9-3(7(15)16)6(14)10-4/h1H3,(H,10,14)(H,15,16)(H,11,13,17)",pKa1,2,20,,E3bg,Uncertain,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4128,Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[nH]c21,"InChI=1S/C8H6N4O5/c1-12-4-2(5(13)11-8(12)17)9-3(7(15)16)6(14)10-4/h1H3,(H,10,14)(H,15,16)(H,11,13,17)",pKa2,6.15,20,,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4128,Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[nH]c21,"InChI=1S/C8H6N4O5/c1-12-4-2(5(13)11-8(12)17)9-3(7(15)16)6(14)10-4/h1H3,(H,10,14)(H,15,16)(H,11,13,17)",pKa3,10.75,20,,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4129,Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)O)nc2c1=O,"InChI=1S/C8H6N4O5/c1-12-6(14)2-4(11-8(12)17)10-5(13)3(9-2)7(15)16/h1H3,(H,15,16)(H2,10,11,13,17)",pKa1,1.8,20,,E3bg,Uncertain,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-3-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4129,Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)O)nc2c1=O,"InChI=1S/C8H6N4O5/c1-12-6(14)2-4(11-8(12)17)10-5(13)3(9-2)7(15)16/h1H3,(H,15,16)(H2,10,11,13,17)",pKa2,6,20,,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-3-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4129,Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)O)nc2c1=O,"InChI=1S/C8H6N4O5/c1-12-6(14)2-4(11-8(12)17)10-5(13)3(9-2)7(15)16/h1H3,(H,15,16)(H2,10,11,13,17)",pKa3,10.6,20,,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-3-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4131,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)O)nc21,"InChI=1S/C8H6N4O5/c1-12-4-2(5(13)11-8(12)17)10-6(14)3(9-4)7(15)16/h1H3,(H,10,14)(H,15,16)(H,11,13,17)",pKaH1,1.8,20,,E3bg,Uncertain,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-1-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4131,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)O)nc21,"InChI=1S/C8H6N4O5/c1-12-4-2(5(13)11-8(12)17)10-6(14)3(9-4)7(15)16/h1H3,(H,10,14)(H,15,16)(H,11,13,17)",pKa1,7.11,20,,E3bg,Approximate,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-1-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4131,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)O)nc21,"InChI=1S/C8H6N4O5/c1-12-4-2(5(13)11-8(12)17)10-6(14)3(9-4)7(15)16/h1H3,(H,10,14)(H,15,16)(H,11,13,17)",pKa2,10.32,20,,E3bg,Approximate,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-1-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4132,Cn1c(=O)[nH]c2nc(C(=O)O)c(=O)[nH]c2c1=O,"InChI=1S/C8H6N4O5/c1-12-6(14)2-4(11-8(12)17)9-3(7(15)16)5(13)10-2/h1H3,(H,10,13)(H,15,16)(H,9,11,17)",pKa1,1.9,20,,E3bg,Uncertain,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-3-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4132,Cn1c(=O)[nH]c2nc(C(=O)O)c(=O)[nH]c2c1=O,"InChI=1S/C8H6N4O5/c1-12-6(14)2-4(11-8(12)17)9-3(7(15)16)5(13)10-2/h1H3,(H,10,13)(H,15,16)(H,9,11,17)",pKa2,7.52,20,,E3bg,Approximate,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-3-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4132,Cn1c(=O)[nH]c2nc(C(=O)O)c(=O)[nH]c2c1=O,"InChI=1S/C8H6N4O5/c1-12-6(14)2-4(11-8(12)17)9-3(7(15)16)5(13)10-2/h1H3,(H,10,13)(H,15,16)(H,9,11,17)",pKa3,10.2,20,,E3bg,Approximate,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-3-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4133,CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C8H6N2O6/c1-4(11)6-2-5(9(13)14)3-7(8(6)12)10(15)16/h2-3,12H,1H3",pKa1,3.26,25,C=0.0002,O5,Approximate,M19,,,"acetophenone, 2-hydroxy-3,5-dinitro-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4133,CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C8H6N2O6/c1-4(11)6-2-5(9(13)14)3-7(8(6)12)10(15)16/h2-3,12H,1H3",pKa1,3.11,25,I=0.1,O5,Approximate,M19,,,"acetophenone, 2-hydroxy-3,5-dinitro-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), -serjeant4134,O=[N+]([O-])c1ccc(CC([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1,"InChI=1S/C8H6N4O8/c13-9(14)6-2-1-5(7(4-6)10(15)16)3-8(11(17)18)12(19)20/h1-2,4,8H,3H2",pKa1,3.35,20,,O5,Approximate,T58a,,,"ethane, 1,1-dinitro-2-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4135,COc1c(C([N+](=O)[O-])[N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H6N4O9/c1-21-7-5(8(11(17)18)12(19)20)2-4(9(13)14)3-6(7)10(15)16/h2-3,8H,1H3",pKa1,1,20,"C=0.0001, Ho values in HClO4 solutions",O6,Uncertain,T58,,,"methane, (2-methoxy-3,5-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant4136,COc1cc(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H6N4O9/c1-21-7-2-4(8(11(17)18)12(19)20)5(9(13)14)3-6(7)10(15)16/h2-3,8H,1H3",pKa1,-0.21,20,"C=0.0001, Ho values in HClO4 solutions",O6,Uncertain,T58,,,"methane, (3-methoxy-4,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant4137,Brc1ccc2[nH]ccc2c1,"InChI=1S/C8H6BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H",pK(NH),16.13,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"indole, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,KOH -serjeant4137,Brc1ccc2[nH]ccc2c1,"InChI=1S/C8H6BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H",pKa1,16.13,25,C=0.0001,C7,Uncertain,T21,,,"indole, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4138,Fc1cccc2[nH]ccc12,"InChI=1S/C8H6FN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H",pK(NH),16.3,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"indole, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,KOH -serjeant4139,Fc1ccc2[nH]ccc2c1,"InChI=1S/C8H6FN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H",pK(NH),16.3,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"indole, 5-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,,KOH -serjeant4140,S=c1[nH]c2ccccc2[nH]c1=S,"InChI=1S/C8H6N2S2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12)",pKa1,6.9,not_stated,Calculated from solubility at various pH values,,Uncertain,C43,,,"Quinoxaline-2,3(1H,4H)-dithione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4140,S=c1[nH]c2ccccc2[nH]c1=S,"InChI=1S/C8H6N2S2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12)",pKa2,9.9,not_stated,Calculated from solubility at various pH values,,Uncertain,C43,,,"Quinoxaline-2,3(1H,4H)-dithione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4141,S=C1NNC(c2ccccc2)S1,"InChI=1S/C8H8N2S2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",pKa1,4.98,25,"C=0.004, mixed constant",E3bg,Approximate,S9,,,"1,3,4-Thiadiazoline-2(3H)-thione, 5-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4142,OC(c1ccccc1)C(F)(F)F,"InChI=1S/C8H7F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H",pKa1,11.9,25,"I=0.1, mixed constant",O5,Approximate,S116,,,"ethanol, 2,2,2-trifluoro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4143,COc1ccc(O)c(C#N)c1,"InChI=1S/C8H7NO2/c1-11-7-2-3-8(10)6(4-7)5-9/h2-4,10H,1H3",pKa1,7.4,30,I=0.1 (KCl),O5,Uncertain,C20,,,"benzenecarbonitrile, 2-hydroxy-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4144,COc1cccc(O)c1C#N,"InChI=1S/C8H7NO2/c1-11-8-4-2-3-7(10)6(8)5-9/h2-4,10H,1H3",pKa1,6.6,30,I=0.1 (KCl),O5,Uncertain,C20,,,"benzenecarbonitrile, 2-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4145,O=C(C=NO)c1ccccc1,"InChI=1S/C8H7NO2/c10-8(6-9-11)7-4-2-1-3-5-7/h1-6,11H",pKa1,8.4,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"ethanal oxime, 2-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4145,O=C(C=NO)c1ccccc1,"InChI=1S/C8H7NO2/c10-8(6-9-11)7-4-2-1-3-5-7/h1-6,11H",pKa1,8.25,25,"C=0.01, I=0.1 (KCl), mixed constant",E3bg,Approximate,G39,,,"ethanal oxime, 2-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4146,CC(=O)Nc1nc(=O)c2nccnc2[nH]1,"InChI=1S/C8H7N5O2/c1-4(14)11-8-12-6-5(7(15)13-8)9-2-3-10-6/h2-3H,1H3,(H2,10,11,12,13,14,15)",pKa1,7.37,20,,O5,Uncertain,P52,,,"acetamide, N-(1,4-dihydro-4-oxo-2-pteridinyl)-",['manual_inconsistent'],1,"Pteridine, 2-acetylamin-4-hydroxy",serjeant,,A,, -serjeant4148,O=C(O)Cc1cccc(Cl)c1,"InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,4.11,25,,"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4148,O=C(O)Cc1cccc(Cl)c1,"InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.911,25,P=1000 (bar),"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,1000 (bar),A,, -serjeant4148,O=C(O)Cc1cccc(Cl)c1,"InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.738,25,P=2000 (bar),"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,2000 (bar),A,, -serjeant4148,O=C(O)Cc1cccc(Cl)c1,"InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.585,25,P=3000 (bar),"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,3000 (bar),A,, -serjeant4149,O=C(O)Cc1ccc(Cl)cc1,"InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,4.177,25,,"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4149,O=C(O)Cc1ccc(Cl)cc1,"InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.971,25,P=1000 (bar),"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,1000 (bar),A,, -serjeant4149,O=C(O)Cc1ccc(Cl)cc1,"InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.799,25,P=2000 (bar),"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,2000 (bar),A,, -serjeant4149,O=C(O)Cc1ccc(Cl)cc1,"InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.649,25,P=3000 (bar),"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,3000 (bar),A,, -serjeant4150,Cc1cccc(C(=O)O)c1Cl,"InChI=1S/C8H7ClO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-chloro-3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4151,Cc1ccc(C(=O)O)c(Cl)c1,"InChI=1S/C8H7ClO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)",pKa1,3.27,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-chloro-4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4152,Cc1ccc(Cl)c(C(=O)O)c1,"InChI=1S/C8H7ClO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3.12,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-chloro-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4153,Cc1cccc(Cl)c1C(=O)O,"InChI=1S/C8H7ClO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,2.75,20,"C=0.001, 1% ethanol",E3bg,Uncertain,P23,,,"benzoic acid, 2-chloro-6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4154,Cc1c(Cl)cccc1C(=O)O,"InChI=1S/C8H7ClO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)",pKa1,3.43,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-chloro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4155,Cc1ccc(C(=O)O)cc1Cl,"InChI=1S/C8H7ClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)",pKa1,4.06,20,"C=0.001, 1% ethanol",E3bg,Approximate,P24,,,"benzoic acid, 3-chloro-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4156,Cc1ccc(Cl)cc1C(=O)O,"InChI=1S/C8H7ClO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3.63,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 5-chloro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4157,Cc1cc(Cl)ccc1C(=O)O,"InChI=1S/C8H7ClO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3.75,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-chloro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4158,Cc1cc(C(=O)O)ccc1Cl,"InChI=1S/C8H7ClO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)",pKa1,4.07,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P26",,,"benzoic acid, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4159,Cc1cccc(C(=O)O)c1Br,"InChI=1S/C8H7BrO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,2.9,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-bromo-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant4160,Cc1ccc(C(=O)O)c(Br)c1,"InChI=1S/C8H7BrO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)",pKa1,3.09,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-bromo-4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4161,Cc1ccc(Br)c(C(=O)O)c1,"InChI=1S/C8H7BrO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-bromo-5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4162,Cc1cccc(Br)c1C(=O)O,"InChI=1S/C8H7BrO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,2.71,20,"C=0.001, 1% ethanol",E3bg,Uncertain,P23,,,"benzoic acid, 2-bromo-6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4163,Cc1c(Br)cccc1C(=O)O,"InChI=1S/C8H7BrO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)",pKa1,3.36,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-bromo-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4164,Cc1ccc(C(=O)O)cc1Br,"InChI=1S/C8H7BrO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)",pKa1,3.96,20,"C=0.001, 1% ethanol",E3bg,Approximate,P24,,,"benzoic acid, 3-bromo-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4165,Cc1ccc(Br)cc1C(=O)O,"InChI=1S/C8H7BrO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3.58,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-bromo-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant4166,Cc1cc(Br)ccc1C(=O)O,"InChI=1S/C8H7BrO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3.77,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-bromo-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4167,Cc1cc(C(=O)O)ccc1Br,"InChI=1S/C8H7BrO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)",pKa1,4.03,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P26",,,"benzoic acid, 4-bromo-3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4168,Cc1ccc(=O)c(O)c(Br)c1,"InChI=1S/C8H7BrO2/c1-5-2-3-7(10)8(11)6(9)4-5/h2-4H,1H3,(H,10,11)",pKa1,6.41,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 3-bromo-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4169,Cc1ccc(Br)c(O)c(=O)c1,"InChI=1S/C8H7BrO2/c1-5-2-3-6(9)8(11)7(10)4-5/h2-4H,1H3,(H,10,11)",pKa1,6.3,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 3-bromo-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4170,Cc1cc(=O)c(O)ccc1Br,"InChI=1S/C8H7BrO2/c1-5-4-8(11)7(10)3-2-6(5)9/h2-4H,1H3,(H,10,11)",pKa1,6.6,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 4-bromo-7-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4171,Cc1cccc(C(=O)O)c1I,"InChI=1S/C8H7IO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,2.92,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-iodo-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant4172,Cc1ccc(C(=O)O)c(I)c1,"InChI=1S/C8H7IO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)",pKa1,3.2,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-iodo-4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4173,Cc1ccc(I)c(C(=O)O)c1,"InChI=1S/C8H7IO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,2.95,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-iodo-5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4174,Cc1cccc(I)c1C(=O)O,"InChI=1S/C8H7IO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,2.7,20,"C=0.001, 1% ethanol",E3bg,Uncertain,P23,,,"benzoic acid, 2-iodo-6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4175,Cc1c(I)cccc1C(=O)O,"InChI=1S/C8H7IO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)",pKa1,3.26,20,"C, 0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-iodo-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4176,Cc1ccc(I)cc1C(=O)O,"InChI=1S/C8H7IO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3.62,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 5-iodo-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4177,Cc1cc(I)ccc1C(=O)O,"InChI=1S/C8H7IO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3.79,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-iodo-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4178,O=C(O)Cc1cccc(F)c1,"InChI=1S/C8H7FO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,4.13,25,,C2/R1a/R1b,Approximate,F18,,,"acetic acid, 2-(3-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4178,O=C(O)Cc1cccc(F)c1,"InChI=1S/C8H7FO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.927,25,P=1000 (bar),C2/R1a/R1b,Approximate,F18,,,"acetic acid, 2-(3-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,1000 (bar),A,, -serjeant4178,O=C(O)Cc1cccc(F)c1,"InChI=1S/C8H7FO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.754,25,P=2000 (bar),C2/R1a/R1b,Approximate,F18,,,"acetic acid, 2-(3-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,2000 (bar),A,, -serjeant4178,O=C(O)Cc1cccc(F)c1,"InChI=1S/C8H7FO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.603,25,P=3000 (bar),C2/R1a/R1b,Approximate,F18,,,"acetic acid, 2-(3-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,3000 (bar),A,, -serjeant4179,O=C(O)Cc1ccc(F)cc1,"InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,4.218,25,,C2/R1a/R1b,Reliable,F18,,,"acetic acid, 2-(4-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4179,O=C(O)Cc1ccc(F)cc1,"InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,4.007,25,P=1000 (bar),C2/R1a/R1b,Reliable,F18,,,"acetic acid, 2-(4-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,1000 (bar),A,, -serjeant4179,O=C(O)Cc1ccc(F)cc1,"InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.829,25,P=2000 (bar),C2/R1a/R1b,Reliable,F18,,,"acetic acid, 2-(4-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,2000 (bar),A,, -serjeant4179,O=C(O)Cc1ccc(F)cc1,"InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.676,25,P=3000 (bar),C2/R1a/R1b,Reliable,F18,,,"acetic acid, 2-(4-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,3000 (bar),A,, -serjeant4180,O=[N+]([O-])C=Cc1cccc(O)c1,"InChI=1S/C8H7NO3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H",pKa1,9.1,25,"C=0.0006-0.0012, mixed constant",E3bg and O5,Approximate,S115,,,"phenol, 3-(2-nitrovinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4181,O=[N+]([O-])C=Cc1ccc(O)cc1,"InChI=1S/C8H7NO3/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-6,10H",pKa1,7.98,25,"C=0.0006-0.0012, mixed constant",E3bg and O5,Approximate,S115,,,"phenol, 4-(2-nitrovinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4182,O=C(O)COc1ccccc1Cl,"InChI=1S/C8H7ClO3/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.96,20,I=0.005,E3bg,Approximate,P60,Value in mixed solvent is also given,,"acetic acid, 2-(2-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4182,O=C(O)COc1ccccc1Cl,"InChI=1S/C8H7ClO3/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.96,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"acetic acid, 2-(2-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4183,O=C(O)COc1cccc(Cl)c1,"InChI=1S/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.97,20,I=0.005,E3bg,Approximate,P60,Value in mixed solvent is also given,,"acetic acid, 2-(3-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4183,O=C(O)COc1cccc(Cl)c1,"InChI=1S/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.97,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"acetic acid, 2-(3-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4183,O=C(O)COc1cccc(Cl)c1,"InChI=1S/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.04,25,I=0.001,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(3-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4184,O=C(O)COc1ccc(Cl)cc1,"InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.009,25,C=0.0006-0.0028,"C2, R1c",Reliable,M58,,,"acetic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4184,O=C(O)COc1ccc(Cl)cc1,"InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.99,20,I=0.005,E3bg,Approximate,P60,Value in mixed solvent is also given,,"acetic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4184,O=C(O)COc1ccc(Cl)cc1,"InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"acetic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,20 (assumed), -serjeant4184,O=C(O)COc1ccc(Cl)cc1,"InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3,20,I=0.0005,E3bg,Approximate,P31,,,"acetic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4184,O=C(O)COc1ccc(Cl)cc1,"InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.91,20,I=1.0(KNO3),E3bg,Approximate,P31,,,"acetic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4185,O=C(O)C(O)c1ccccc1Cl,"InChI=1S/C8H7ClO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)",pKa1,3.31,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-(2-chlorophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4186,O=C(O)C(O)c1ccc(Cl)cc1,"InChI=1S/C8H7ClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)",pKa1,3.15,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-(4-chlorophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4187,O=C(CCl)c1ccc(O)c(O)c1,"InChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2",pKa1,7.45,25,"C=0.00015, I=0.1(KCl)","O5, E3bg",Approximate,M70,,,"acetophenone, α-chloro-3,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4187,O=C(CCl)c1ccc(O)c(O)c1,"InChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2",pKa2,11.54,25,"C=0.00015, I=0.1(KCl)","O5, E3bg",Approximate,M70,,,"acetophenone, α-chloro-3,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4188,COC(=O)c1ccc(O)c(Cl)c1,"InChI=1S/C8H7ClO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3",pKa1,6.73,25,"C=0.0001-0.0002, I=0.1, mixed constant",O5,Approximate,S76,,,Methyl 3-chloro-4-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4189,O=C(O)COc1cccc(Br)c1,"InChI=1S/C8H7BrO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.04,25,,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(3-bromophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4190,O=C(O)C(O)c1ccccc1Br,"InChI=1S/C8H7BrO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)",pKa1,3.32,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-(2-bromophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4191,O=C(O)C(O)c1ccc(Br)cc1,"InChI=1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)",pKa1,3.06,18,"C=0.01, I=0.1",E3bg,Approximate,A45,,,"acetic acid, (4-bromophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4191,O=C(O)C(O)c1ccc(Br)cc1,"InChI=1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)",pKa1,2.87,18,"I=1.0, mixed constant",E3bg,Approximate,A45,,,"acetic acid, (4-bromophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18 (assumed), -serjeant4191,O=C(O)C(O)c1ccc(Br)cc1,"InChI=1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)",pKa1,3.15,25,"C=0.01, mixed constant",E3bg,Approximate,K36,,,"acetic acid, (4-bromophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4192,O=C(O)C(O)c1ccc(I)cc1,"InChI=1S/C8H7IO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)",pKa1,3.14,25,"C=0.01, mixed constant",E3bg,Approximate,K36,,,"acetic acid, 2-hydroxy-2-(4-iodophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4193,O=C1Cc2ccccc2I(O)O1,"InChI=1S/C8H7IO3/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-4,11H,5H2",pKa1,7.54,23,Mixed constant,O5,Very uncertain,W42,,,"1H-1,2-Benziodoxin-3(4H)-one, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,23+3, -serjeant4194,O=C(O)C(O)c1ccccc1F,"InChI=1S/C8H7FO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)",pKa1,3.3,25,"C=0.01, mixed constant",E3bg,Approximate,K36,,,"acetic acid, 2-(2-fluorophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4195,O=C(O)C(O)c1ccc(F)cc1,"InChI=1S/C8H7FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)",pKa1,3.19,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-(4-fluorophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4196,O=P(O)(O)C#Cc1ccccc1,"InChI=1S/C8H7O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,9,10,11)",pKa1,1.14,not_stated,Probably mixed constants,E3(?),,M51,,,2-Phenylethynylphosphonic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4196,O=P(O)(O)C#Cc1ccccc1,"InChI=1S/C8H7O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,9,10,11)",pKa2,6.3,not_stated,Probably mixed constants,E3(?),,M51,,,2-Phenylethynylphosphonic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4197,O=C(O)Cc1cccc([N+](=O)[O-])c1,"InChI=1S/C8H7NO4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.97,25,Values in mixed solvents also given,E3ag,Approximate,H49,,,"acetic acid, 2-(3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4198,O=C(O)Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.924,25,"2-10% ethanol, extrapolated","C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2-10% ethanol -serjeant4198,O=C(O)Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.89,25,"2-10% ethanol, extrapolated",E3ag,Uncertain,H49,Values in mixed solvents are also given,,"acetic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2-10% ethanol -serjeant4198,O=C(O)Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.74,25,"2-10% ethanol, extrapolated - -P=1000 (bar)","C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,1000 (bar),A,,2-10% ethanol -serjeant4198,O=C(O)Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.58,25,"2-10% ethanol, extrapolated - -P=2000 (bar)","C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,2000 (bar),A,,2-10% ethanol -serjeant4198,O=C(O)Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.437,25,"2-10% ethanol, extrapolated - -P=3000 (bar)","C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,3000 (bar),A,,2-10% ethanol -serjeant4199,CC(=O)c1cccc([N+](=O)[O-])c1O,"InChI=1S/C8H7NO4/c1-5(10)6-3-2-4-7(8(6)11)9(12)13/h2-4,11H,1H3",pKa1,6.78,25,C=0.0002,O5,Approximate,M19,,,"acetophenone, 2-hydroxy-3-nitro-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4199,CC(=O)c1cccc([N+](=O)[O-])c1O,"InChI=1S/C8H7NO4/c1-5(10)6-3-2-4-7(8(6)11)9(12)13/h2-4,11H,1H3",pKa1,6.59,25,"I=0.1, mixed constant",O5,Approximate,M19,,,"acetophenone, 2-hydroxy-3-nitro-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), -serjeant4201,CC(=O)c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C8H7NO4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3",pKa1,5.09,25,"C=0.0002, I=0.5, mixed constant",O5a,Approximate,R15,,,"acetophenone, 4-hydroxy-3-nitro-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4202,Cc1c(C(=O)O)cccc1[N+](=O)[O-],"InChI=1S/C8H7NO4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3,(H,10,11)",pKa1,2.98,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 2-methyl-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4203,Cc1cc([N+](=O)[O-])ccc1C(=O)O,"InChI=1S/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,2.95,20,"C=0.001, 1% ethanol",E3bg,Uncertain,P23,,,"benzoic acid, 2-methyl-4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4204,Cc1ccc([N+](=O)[O-])cc1C(=O)O,"InChI=1S/C8H7NO4/c1-5-2-3-6(9(12)13)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3.23,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 2-methyl-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4205,Cc1cccc([N+](=O)[O-])c1C(=O)O,"InChI=1S/C8H7NO4/c1-5-3-2-4-6(9(12)13)7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,2.4,20,"C=0.001, 1% ethanol",E3bg,Uncertain,P23,,,"benzoic acid, 2-methyl-6-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4206,Cc1cccc(C(=O)O)c1[N+](=O)[O-],"InChI=1S/C8H7NO4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3,(H,10,11)",pKa1,2.91,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 3-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4207,Cc1cc(C(=O)O)ccc1[N+](=O)[O-],"InChI=1S/C8H7NO4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H,10,11)",pKa1,3.65,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P26",,,"benzoic acid, 3-methyl-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4208,Cc1ccc([N+](=O)[O-])c(C(=O)O)c1,"InChI=1S/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,2.55,20,"C=0.001, 1% ethanol",E3bg,Uncertain,"P24, P27",,,"benzoic acid, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4209,Cc1ccc(C(=O)O)c([N+](=O)[O-])c1,"InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)",pKa1,2.68,20,"C=0.001, 1% ethanol",E3bg,Uncertain,"P24, P25",,,"benzoic acid, 4-methyl-2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4210,Cc1ccc(C(=O)O)cc1[N+](=O)[O-],"InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)",pKa1,3.62,20,"C=0.001, 1% ethanol",E3bg,Approximate,P24,,,"benzoic acid, 4-methyl-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4211,COC(=O)c1ccnc(C(=O)O)c1,"InChI=1S/C8H7NO4/c1-13-8(12)5-2-3-9-6(4-5)7(10)11/h2-4H,1H3,(H,10,11)",pKa1,3.71,25,,E3bg,Uncertain,O19,,,"2-Pyridinecarboxylic acid, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4212,COC(=O)c1ccc(C(=O)O)nc1,"InChI=1S/C8H7NO4/c1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-4H,1H3,(H,10,11)",pKa1,3.62,25,,E3bg,Uncertain,O19,,,"2-Pyridinecarboxylic acid, 5-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4213,COC(=O)c1cccc(C(=O)O)n1,"InChI=1S/C8H7NO4/c1-13-8(12)6-4-2-3-5(9-6)7(10)11/h2-4H,1H3,(H,10,11)",pKa1,2.65,25,,E3bg,Uncertain,O19,,,"2-Pyridinecarboxylic acid, 6-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4214,O=C(O)COc1cccc([N+](=O)[O-])c1,"InChI=1S/C8H7NO5/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,2.91,25,,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(3-nitrophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4215,O=C(O)COc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO5/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,2.81,25,,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(4-nitrophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4216,COc1cc([N+](=O)[O-])cc(C=O)c1O,"InChI=1S/C8H7NO5/c1-14-7-3-6(9(12)13)2-5(4-10)8(7)11/h2-4,11H,1H3",pKa1,4.77,25,,O5,Approximate,L50,,,"benzaldehyde, 2-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4217,COc1cc(C=O)cc([N+](=O)[O-])c1O,"InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3",pKa1,4.2,25,,O5,Approximate,L50,,,"benzaldehyde, 4-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4218,COc1cc([N+](=O)[O-])ccc1C(=O)O,"InChI=1S/C8H7NO5/c1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3.11,,Conditions not stated,E3bg,Uncertain,V3,,,"benzoic acid, 2-methoxy-4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4219,COC(=O)c1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C8H7NO5/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5/h2-4,10H,1H3",pKa1,6.15,25,"C=0.00001-0.0001, I=0.1, mixed constant",O5,Approximate,H11,,,Methyl 3-hydroxy-4-nitrobenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4220,COC(=O)c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C8H7NO5/c1-14-8(11)5-2-3-7(10)6(4-5)9(12)13/h2-4,10H,1H3",pKa1,5.4,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,Methyl 4-hydroxy-3-nitrobenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4221,COc1cc([N+](=O)[O-])cc(C(=O)O)c1O,"InChI=1S/C8H7NO6/c1-15-6-3-4(9(13)14)2-5(7(6)10)8(11)12/h2-3,10H,1H3,(H,11,12)",pKa1,2.58,25,Extrapolated from data obtained in ethanol-water,E3bg and O5,Uncertain,L50,,,"benzoic acid, 2-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, ethanol-water -serjeant4221,COc1cc([N+](=O)[O-])cc(C(=O)O)c1O,"InChI=1S/C8H7NO6/c1-15-6-3-4(9(13)14)2-5(7(6)10)8(11)12/h2-3,10H,1H3,(H,11,12)",pKa2,10.3,25,Extrapolated from data obtained in ethanol-water,E3bg and O5,Uncertain,L50,,,"benzoic acid, 2-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, ethanol-water -serjeant4222,COc1cc(C(=O)O)cc([N+](=O)[O-])c1O,"InChI=1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)",pKa1,4.12,25,C=0.0004-0.01,C2,Approximate,L50,,,"benzoic acid, 4-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4222,COc1cc(C(=O)O)cc([N+](=O)[O-])c1O,"InChI=1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)",pKa2,6,25,C=0.0004-0.01,E3bg/O5,Uncertain,L50,,,"benzoic acid, 4-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), -serjeant4223,O=[N+]([O-])c1ccccc1CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C8H7N3O6/c12-9(13)7-4-2-1-3-6(7)5-8(10(14)15)11(16)17/h1-4,8H,5H2",pKa1,3.89,20,,O5,Approximate,T58a,,,"ethane, 1,1-dinitro-2-(2-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4224,O=[N+]([O-])c1cccc(CC([N+](=O)[O-])[N+](=O)[O-])c1,"InChI=1S/C8H7N3O6/c12-9(13)7-3-1-2-6(4-7)5-8(10(14)15)11(16)17/h1-4,8H,5H2",pKa1,3.77,20,,O5,Approximate,T58a,,,"ethane, 1,1-dinitro-2-(3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4225,CCOC(=O)c1cc(=O)c(O)c([N+](=O)[O-])o1,"InChI=1S/C8H7NO7/c1-2-15-8(12)5-3-4(10)6(11)7(16-5)9(13)14/h3,11H,2H2,1H3",pKa1,2.36,25,Mixed constant,E3bg,Uncertain,E9,,,Ethyl 5-hydroxy-6-nitro-4-oxo-4H-pyran-2-carboxylate,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"4H-pyran-2-carboxylic acid ethyl ester, 5-hydroxy-6-nitro-4-oxo",serjeant,,A,, -serjeant4226,CC(=O)OCc1cc(=O)c(O)c([N+](=O)[O-])o1,"InChI=1S/C8H7NO7/c1-4(10)15-3-5-2-6(11)7(12)8(16-5)9(13)14/h2,12H,3H2,1H3",pKa1,2.6,25,Mixed constant,E3bg,Uncertain,E9,,,(5-Hydroxy-6-nitro-4-oxo-4H-pyran-2-yl)methyl acetate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4227,Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C8H7N3O7/c1-3-5(9(13)14)4(2)7(11(17)18)8(12)6(3)10(15)16/h12H,1-2H3",pKa1,1.38,25,C=0.00012,O5,Approximate,D18,, Other value in M100,"phenol, 3,5-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4227,Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C8H7N3O7/c1-3-5(9(13)14)4(2)7(11(17)18)8(12)6(3)10(15)16/h12H,1-2H3",pKa1,1.57,not_stated,"C=0.003, I=0.5(NaClO4), mixed constant(?)",O5,Uncertain,P16,, Other value in M100,"phenol, 3,5-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4228,CCc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C8H7N3O7/c1-2-4-5(9(13)14)3-6(10(15)16)8(12)7(4)11(17)18/h3,12H,2H2,1H3",pKa1,1,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,, Other value in M100,"phenol, 3-ethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4229,Cc1nc2cnc(=O)[nH]c2nc1C,"InChI=1S/C8H8N4O/c1-4-5(2)11-7-6(10-4)3-9-8(13)12-7/h3H,1-2H3,(H,9,11,12,13)",pKa1(anhydrous),7.95,20,"""Anhydrous"" species",E3bg,Approximate,I5,,,"pteridin-2(1H)-one, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4229,Cc1nc2cnc(=O)[nH]c2nc1C,"InChI=1S/C8H8N4O/c1-4-5(2)11-7-6(10-4)3-9-8(13)12-7/h3H,1-2H3,(H,9,11,12,13)",pKa1(eq),9.8,20,Equilibrium pK partial covalent hydration,E3bg,Approximate,I5,,,"pteridin-2(1H)-one, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4229,Cc1nc2cnc(=O)[nH]c2nc1C,"InChI=1S/C8H8N4O/c1-4-5(2)11-7-6(10-4)3-9-8(13)12-7/h3H,1-2H3,(H,9,11,12,13)",pKa1(hydrate),11.15,20,Covalently hydrated species,E3bg,Uncertain,I5,,,"pteridin-2(1H)-one, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4230,Cc1nc2[nH]cnc(=O)c2nc1C,"InChI=1S/C8H8N4O/c1-4-5(2)12-7-6(11-4)8(13)10-3-9-7/h3H,1-2H3,(H,9,10,12,13)",pKa1,8.39,20,C=0.005,E3bg,Approximate,A24,,,"pteridin-4(1H)-one, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4231,Cc1cc(O)c(Cl)c(C)c1Cl,"InChI=1S/C8H8Cl2O/c1-4-3-6(11)8(10)5(2)7(4)9/h3,11H,1-2H3",pKa1,8.28,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 2,4-dichloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4232,Cc1cc(Cl)c(C)c(Cl)c1O,"InChI=1S/C8H8Cl2O/c1-4-3-6(9)5(2)7(10)8(4)11/h3,11H,1-2H3",pKa1,8.37,20,"C=0.0001-0.00001, I=0.1(NaClO4). 1% ethanol",O5,Approximate,S124,,,"phenol, 2,4-dichloro-3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant4233,Cc1c(Cl)cc(Cl)c(O)c1C,"InChI=1S/C8H8Cl2O/c1-4-5(2)8(11)7(10)3-6(4)9/h3,11H,1-2H3",pKa1,8.45,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 2,4-dichloro-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant4234,Cc1cc(Cl)c(O)c(Cl)c1C,"InChI=1S/C8H8Cl2O/c1-4-3-6(9)8(11)7(10)5(4)2/h3,11H,1-2H3",pKa1,7.59,20,"C=0.0001-0.00001, I=0.1(NaClO4). 1% ethanol",O5,Approximate,S124,,,"phenol, 2,6-dichloro-3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant4235,Cc1nc2cnc(=O)[nH]c2n(C)c1=O,"InChI=1S/C8H8N4O2/c1-4-7(13)12(2)6-5(10-4)3-9-8(14)11-6/h3H,1-2H3,(H,9,11,14)",pKa1,7.41,20,C=0.0004 in 0.01M buffer,O5,Approximate,J4,,,"pteridine-2,7(1H,8H)-dione, 6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4236,Cc1nc2c(=O)nc[nH]c2n(C)c1=O,"InChI=1S/C8H8N4O2/c1-4-8(14)12(2)6-5(11-4)7(13)10-3-9-6/h3H,1-2H3,(H,9,10,13)",pKa1,7.81,20,C=0.00004 in 0.01M buffer,O5,Approximate,J4,,,"pteridine-4,7(1H,8H)-dione, 6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4237,O=C(O)Cc1ccccc1S,"InChI=1S/C8H8O2S/c9-8(10)5-6-3-1-2-4-7(6)11/h1-4,11H,5H2,(H,9,10)",pKa1,4.28,,Conditions not stated,E3bg,Uncertain,P11,,,"acetic acid, 2-(2-mercaptophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4237,O=C(O)Cc1ccccc1S,"InChI=1S/C8H8O2S/c9-8(10)5-6-3-1-2-4-7(6)11/h1-4,11H,5H2,(H,9,10)",pKa2,7.67,,Conditions not stated,E3bg,Uncertain,P11,,,"acetic acid, 2-(2-mercaptophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4238,O=C(O)CSc1ccccc1,"InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,3.568,25,C=0.01 values in mixed solvents are also given,E3bg,Approximate,P12,,,"acetic acid, 2-phenylthio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4238,O=C(O)CSc1ccccc1,"InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,3.37,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,S133,,,"acetic acid, 2-phenylthio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4238,O=C(O)CSc1ccccc1,"InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,3.38,20,"C=0.001, I=0.11(KCl), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-phenylthio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4239,CC(=O)Sc1ccc(O)cc1,"InChI=1S/C8H8O2S/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3",pKa1,8.88,25,,E3ag,Approximate,B104,,,S-4-Hydroxyphenyl ethanethioate,['manual_inconsistent'],1,,serjeant,,A,, -serjeant4240,COC(=O)c1ccc(S)cc1,"InChI=1S/C8H8O2S/c1-10-8(9)6-2-4-7(11)5-3-6/h2-5,11H,1H3",pKa1,5.33,25,"m=0.0001, I<0.15",O5a,Reliable,D28,,,Methyl 4-mercaptobenzoate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4241,O=C(O)C[Se]c1ccccc1,"InChI=1S/C8H8O2Se/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,3.75,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-phenylseleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4242,CC(=O)CC(=O)c1ccc[se]1,"InChI=1S/C8H8O2Se/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3",pKa1,8.55,25,"I=0.1(NaClO4), mixed constant",O5,Uncertain,Z15,,,"1,3-Butanedione, 1-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4242,CC(=O)CC(=O)c1ccc[se]1,"InChI=1S/C8H8O2Se/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3",pKa1,8.38,25,I=0.1(NaClO4),E,,E7,,,"1,3-Butanedione, 1-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,room temp. , -serjeant4243,O=[N+]([O-])CC(=NO)c1ccccc1,"InChI=1S/C8H8N2O3/c11-9-8(6-10(12)13)7-4-2-1-3-5-7/h1-5,11H,6H2",pKa1,6.6,,Conditions not stated,O5,Uncertain,D36,,,"acetophenone oxime, α-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4243,O=[N+]([O-])CC(=NO)c1ccccc1,"InChI=1S/C8H8N2O3/c11-9-8(6-10(12)13)7-4-2-1-3-5-7/h1-5,11H,6H2",pKa2,10.6,,Conditions not stated,O5,Uncertain,D36,,,"acetophenone oxime, α-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4245,O=C(O)CC1NC(=O)Nc2nccnc21,"InChI=1S/C8H8N4O3/c13-5(14)3-4-6-7(10-2-1-9-6)12-8(15)11-4/h1-2,4H,3H2,(H,13,14)(H2,10,11,12,15)",pKa1,4.14,20,C=0.005,E3bg,Approximate,A27,,,"acetic acid, 2-(1,2,3,4-tetrahydro-2-oxo-4-pteridinyl)-",['manual_inconsistent'],1,"Pteridine, 4-carboxymethyl-3,4-dihydro-2-hydroxy",serjeant,,A,, -serjeant4246,Cn1c(=O)c2[nH]c(=O)cnc2n(C)c1=O,"InChI=1S/C8H8N4O3/c1-11-6-5(10-4(13)3-9-6)7(14)12(2)8(11)15/h3H,1-2H3,(H,10,13)",pKa1,5.83,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4247,Cc1nc2c([nH]c1=O)c(=O)[nH]c(=O)n2C,"InChI=1S/C8H8N4O3/c1-3-6(13)10-4-5(9-3)12(2)8(15)11-7(4)14/h1-2H3,(H,10,13)(H,11,14,15)",pKa1,6.52,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 1,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4247,Cc1nc2c([nH]c1=O)c(=O)[nH]c(=O)n2C,"InChI=1S/C8H8N4O3/c1-3-6(13)10-4-5(9-3)12(2)8(15)11-7(4)14/h1-2H3,(H,10,13)(H,11,14,15)",pKa2,10.25,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 1,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4248,Cc1nc2[nH]c(=O)n(C)c(=O)c2[nH]c1=O,"InChI=1S/C8H8N4O3/c1-3-6(13)10-4-5(9-3)11-8(15)12(2)7(4)14/h1-2H3,(H,10,13)(H,9,11,15)",pKa1,6.85,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4248,Cc1nc2[nH]c(=O)n(C)c(=O)c2[nH]c1=O,"InChI=1S/C8H8N4O3/c1-3-6(13)10-4-5(9-3)11-8(15)12(2)7(4)14/h1-2H3,(H,10,13)(H,9,11,15)",pKa2,9.9,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4250,Cc1nc2c(=O)n(C)c(=O)[nH]c2[nH]c1=O,"InChI=1S/C8H8N4O3/c1-3-6(13)10-5-4(9-3)7(14)12(2)8(15)11-5/h1-2H3,(H2,10,11,13,15)",pKa1,4.17,20,,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4250,Cc1nc2c(=O)n(C)c(=O)[nH]c2[nH]c1=O,"InChI=1S/C8H8N4O3/c1-3-6(13)10-5-4(9-3)7(14)12(2)8(15)11-5/h1-2H3,(H2,10,11,13,15)",pKa2,10.42,20,,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4251,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C)c1=O,"InChI=1S/C8H8N4O3/c1-3-7(14)12(2)5-4(9-3)6(13)11-8(15)10-5/h1-2H3,(H2,10,11,13,15)",pKa1,4.26,20,,E3bg,Approximate,P54,,,"pteridine-2,4,7(1H,3H,8H)-trione, 6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4251,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C)c1=O,"InChI=1S/C8H8N4O3/c1-3-7(14)12(2)5-4(9-3)6(13)11-8(15)10-5/h1-2H3,(H2,10,11,13,15)",pKa2,13.2,20,,O6,Uncertain,P54,,,"pteridine-2,4,7(1H,3H,8H)-trione, 6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4252,Cn1c(=O)c2c(=O)cn[nH]c2n(C)c1=O,"InChI=1S/C8H8N4O3/c1-11-6-5(4(13)3-9-10-6)7(14)12(2)8(11)15/h3H,1-2H3,(H,10,13)",pKa1,8.51,20,C=0.001,E3bg,Approximate,P50,,,"pyrimidino[4,5-c]pyridazine-4,5,7(1H,6H,8H)-trione, 6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4253,CC(=O)c1ccc(CC(=O)O)s1,"InChI=1S/C8H8O3S/c1-5(9)7-3-2-6(12-7)4-8(10)11/h2-3H,4H2,1H3,(H,10,11)",pKa1,3.76,25,,,,I3,,,"acetic acid, 2-(5-acetyl-2-thienyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4254,O=C(O)CS(=O)c1ccccc1,"InChI=1S/C8H8O3S/c9-8(10)6-12(11)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,2.732,25,C=0.01,E3bg,Approximate,P12,Values in mixed solvents are also given,,"acetic acid, 2-phenylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4255,O=S1(=O)CCc2cc(O)ccc21,"InChI=1S/C8H8O3S/c9-7-1-2-8-6(5-7)3-4-12(8,10)11/h1-2,5,9H,3-4H2",pKa1,7.81,25,No details,,Uncertain,C76,,,"benzo[b]thiophene-5-ol, 1,1-dioxide, 2,3-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4256,CC(=O)Nc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C8H8N2O4/c1-5(11)9-6-2-3-7(10(13)14)8(12)4-6/h2-4,12H,1H3,(H,9,11)",pKa1,6.71,25,"C=0.00001-0.0001, I=0.1, mixed constant",O5,Approximate,H11,,,"acetamide, N-(3-hydroxy-4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4257,CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C8H8N2O4/c1-5(11)9-6-2-3-8(12)7(4-6)10(13)14/h2-4,12H,1H3,(H,9,11)",pKa1,6.78,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"acetamide, N-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4258,O=[N+]([O-])C(Cc1ccccc1)[N+](=O)[O-],"InChI=1S/C8H8N2O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2",pKa1,4.54,20,10,O5,Approximate,T58a,,,"ethane, 1,1-dinitro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4259,COC(=O)Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H8N2O4/c1-14-8(11)9-6-2-4-7(5-3-6)10(12)13/h2-5H,1H3,(H,9,11)",pKa1,13,25,I=1.0 (KCl),O5,Uncertain,H26,,,Methyl 4-nitroanilinomethanoate,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Methyl carbamate, N-(4-nitrophenyl)",serjeant,,A,, -serjeant4260,O=C(O)CC1Nc2c([nH]cnc2=O)NC1=O,"InChI=1S/C8H8N4O4/c13-4(14)1-3-7(15)12-6-5(11-3)8(16)10-2-9-6/h2-3,11H,1H2,(H,13,14)(H2,9,10,12,15,16)",pKa1,4.49,20,C=0.002,E3bg,Uncertain,A22,,,"2-(1,4,5,6,7,8-hexahydro-4,7-dioxo-6-pteridinyl) Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4260,O=C(O)CC1Nc2c([nH]cnc2=O)NC1=O,"InChI=1S/C8H8N4O4/c13-4(14)1-3-7(15)12-6-5(11-3)8(16)10-2-9-6/h2-3,11H,1H2,(H,13,14)(H2,9,10,12,15,16)",pKa2,8.59,20,C=0.002,E3bg,Uncertain,A22,,,"2-(1,4,5,6,7,8-hexahydro-4,7-dioxo-6-pteridinyl) Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4262,Cn1c(=O)[nH]c2c([nH]c(=O)c(=O)n2C)c1=O,"InChI=1S/C8H8N4O4/c1-11-4-3(9-5(13)7(11)15)6(14)12(2)8(16)10-4/h1-2H3,(H,9,13)(H,10,16)",pKa1,3.83,20,C=0.001,E3bg,Approximate,P47,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 3,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4263,O=C(O)CS(=O)(=O)c1ccccc1,"InChI=1S/C8H8O4S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,2.513,25,C=0.01,E3bg,Approximate,P12,Values in mixed solvents are also given,,"acetic acid, 2-phenylsulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4264,Cc1ccc2c(c1)S(=O)(=O)CS2(=O)=O,"InChI=1S/C8H8O4S2/c1-6-2-3-7-8(4-6)14(11,12)5-13(7,9)10/h2-4H,5H2,1H3",pKa1,12.63,25,No details,,Uncertain,C76,,,"1,3-Dithiaindan, 1,1,3,3-tetroxide, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4265,CCc1c[n+]([O-])c(C(=O)O)cc1[N+](=O)[O-],"InChI=1S/C8H8N2O5/c1-2-5-4-9(13)7(8(11)12)3-6(5)10(14)15/h3-4H,2H2,1H3,(H,11,12)",pKa1,2.37,,C=0.04 or 0.001 (?),E,,K51,,,"2-Pyridinecarboxylic acid, N-oxide, 5-ethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4266,Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O,"InChI=1S/C8H8O6S/c1-4-2-5(15(12,13)14)3-6(7(4)9)8(10)11/h2-3,9H,1H3,(H,10,11)(H,12,13,14)",pKa2,2.78,25,"C=0.0001, I=0.10(NaClO4), mixed constants",O5,Approximate,C34,,,"benzoic acid, 2-hydroxy-3-methyl-5-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4266,Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O,"InChI=1S/C8H8O6S/c1-4-2-5(15(12,13)14)3-6(7(4)9)8(10)11/h2-3,9H,1H3,(H,10,11)(H,12,13,14)",pKa3,13.08,25,"C=0.0001, I=0.10(NaClO4), mixed constants",O5,Approximate,C34,,,"benzoic acid, 2-hydroxy-3-methyl-5-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4266,Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O,"InChI=1S/C8H8O6S/c1-4-2-5(15(12,13)14)3-6(7(4)9)8(10)11/h2-3,9H,1H3,(H,10,11)(H,12,13,14)",pKa2,2.55,25,"C=0.0001, I=0.10(NaClO4), mixed constants",O5,Approximate,C34,,,"benzoic acid, 2-hydroxy-3-methyl-5-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant4266,Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O,"InChI=1S/C8H8O6S/c1-4-2-5(15(12,13)14)3-6(7(4)9)8(10)11/h2-3,9H,1H3,(H,10,11)(H,12,13,14)",pKa3,12.74,25,"C=0.0001, I=0.10(NaClO4), mixed constants",O5,Approximate,C34,,,"benzoic acid, 2-hydroxy-3-methyl-5-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant4267,C/C(=N\O)c1ccccc1,"InChI=1S/C8H9NO/c1-7(9-10)8-5-3-2-4-6-8/h2-6,10H,1H3/b9-7+",pKa1,11.35,,,O5,,C6,,,Acetophenone oxime,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4268,CN(C)c1nc(=O)c2nccnc2[nH]1,"InChI=1S/C8H9N5O/c1-13(2)8-11-6-5(7(14)12-8)9-3-4-10-6/h3-4H,1-2H3,(H,10,11,12,14)",pKaH1,2.26,20,,E3bg/O5,Uncertain,P52,,,"pteridin-4(1H)-one, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4268,CN(C)c1nc(=O)c2nccnc2[nH]1,"InChI=1S/C8H9N5O/c1-13(2)8-11-6-5(7(14)12-8)9-3-4-10-6/h3-4H,1-2H3,(H,10,11,12,14)",pKa1,7.81,20,,E3bg/O5,Approximate,P52,,,"pteridin-4(1H)-one, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4269,CCNc1ncc2ncc(=O)nc-2[nH]1,"InChI=1S/C8H9N5O/c1-2-9-8-11-3-5-7(13-8)12-6(14)4-10-5/h3-4H,2H2,1H3,(H2,9,11,12,13,14)",pKa1,7.5,,Conditions not stated,,Uncertain,P58,,,"pteridin-7(1H)-one, 2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4270,Cc1cc(O)c(Cl)cc1C,"InChI=1S/C8H9ClO/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,1-2H3",pKa1,8.89,20,"C=0.0001-0.00001, I=0.1(NaClO4). 1% ethanol",O5,Approximate,S124,,,"phenol, 2-chloro-4,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4271,Cc1c(O)ccc(Cl)c1C,"InChI=1S/C8H9ClO/c1-5-6(2)8(10)4-3-7(5)9/h3-4,10H,1-2H3",pKa1,9.91,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 4-chloro-2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4272,Cc1cc(Cl)c(C)cc1O,"InChI=1S/C8H9ClO/c1-5-4-8(10)6(2)3-7(5)9/h3-4,10H,1-2H3",pKa1,9.89,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 4-chloro-2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.702,25,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.71,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,10.006,5,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.929,10,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.851,15,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.778,20,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.634,30,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.569,35,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.511,40,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.459,45,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.41,50,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.361,55,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.321,60,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4274,Cc1cc(Br)cc(C)c1O,"InChI=1S/C8H9BrO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3",pKa1,9.81,25,C=0.0013,E3bg,Approximate,F16,,,"phenol, 4-bromo-2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4275,Cc1cc(F)cc(C)c1O,"InChI=1S/C8H9FO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3",pKa1,10.46,25,C=0.0026,E3bg,Approximate,F16,,,"phenol, 4-fluoro-2,6-dimethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4276,CC(=O)Nc1cccc(O)c1,"InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)",pKa1,9.59,25,C=0.001,E3bg,Approximate,B155,,,"acetamide, N-(3-hydroxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4276,CC(=O)Nc1cccc(O)c1,"InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)",pKa1,9.49,20,C=0.005,E3bg,Approximate,A18,,,"acetamide, N-(3-hydroxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4277,O=C(O)CNc1ccccc1,"InChI=1S/C8H9NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)",pK(COOH),4.59,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"acetic acid, anilino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Glycine, N-phenyl",serjeant,,other,, -serjeant4278,CC(=O)N(O)c1ccccc1,"InChI=1S/C8H9NO2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,11H,1H3",pKa1,8.1,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"acetohydroxamic acid, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4279,O=C(Cc1ccccc1)NO,"InChI=1S/C8H9NO2/c10-8(9-11)6-7-4-2-1-3-5-7/h1-5,11H,6H2,(H,9,10)",pKa1,9.2,20,C=0.01,E3d,Uncertain,W39,,,"acetohydroxamic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4281,Cc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO2/c1-6-2-4-7(5-3-6)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKa1,9.05,25,C=0.01 (?) (Possible error in detail given),E3bg,Approximate,A10,,,"benzohydroxamic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4281,Cc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO2/c1-6-2-4-7(5-3-6)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKa1,8.93,30.5,"I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,"benzohydroxamic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4281,Cc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO2/c1-6-2-4-7(5-3-6)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKa1,8.93,not_stated,"C=0.04, I=0.1 (KCl)",E3bg,Uncertain,H2,,,"benzohydroxamic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4282,Cc1cccc(C(=O)O)c1N,"InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,4.92,20,"C=0.001, 1% ethanol",E3bg,Approximate,P27,,,"benzoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4283,Cc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKaH1,2.35,25,"C=0.00074, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant4283,Cc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKa1,5.07,25,"C=0.00074, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant4283,Cc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKa1,5.04,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4284,Cc1ccc(N)c(C(=O)O)c1,"InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKaH1,2.48,25,"C=0.000041, I=0.1 (KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant4284,Cc1ccc(N)c(C(=O)O)c1,"InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,5.13,25,"C=0.000041, I=0.1 (KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4284,Cc1ccc(N)c(C(=O)O)c1,"InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,4.89,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-amino-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4285,Cc1cccc(N)c1C(=O)O,"InChI=1S/C8H9NO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,3.73,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 2-amino-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4286,Cc1c(N)cccc1C(=O)O,"InChI=1S/C8H9NO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,9H2,1H3,(H,10,11)",pKa1,3.94,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-amino-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4287,Cc1ccc(C(=O)O)cc1N,"InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11)",pKa1,4.49,20,"C=0.001, 1% ethanol",E3bg,Approximate,P24,,,"benzoic acid, 3-amino-4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4288,Cc1ccc(N)cc1C(=O)O,"InChI=1S/C8H9NO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,4.16,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant4289,Cc1cc(N)ccc1C(=O)O,"InChI=1S/C8H9NO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,5.17,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-amino-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4290,Cc1cc(C(=O)O)ccc1N,"InChI=1S/C8H9NO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,9H2,1H3,(H,10,11)",pKa1,4.81,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P26",,,"benzoic acid, 4-amino-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4291,Cc1cc(N=O)cc(C)c1O,"InChI=1S/C8H9NO2/c1-5-3-7(9-11)4-6(2)8(5)10/h3-4,10H,1-2H3",pKa1,7.56,25,C=0.0023,E3bg,Approximate,F16,,,"phenol, 2,6-dimethyl-4-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4292,Cc1cc(O)cc(C)c1N=O,"InChI=1S/C8H9NO2/c1-5-3-7(10)4-6(2)8(5)9-11/h3-4,10H,1-2H3",pKa1,8.04,25,"C=0.04, mixed constant",E3bg,Uncertain,V8,,,"phenol, 3,5-dimethyl-4-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4293,CCc1ccc(C(=O)O)nc1,"InChI=1S/C8H9NO2/c1-2-6-3-4-7(8(10)11)9-5-6/h3-5H,2H2,1H3,(H,10,11)",pKa1,5.94,,C=0.04 or 0.001 (?),E,,K51,,,"2-Pyridinecarboxylic acid, 5-ethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4294,Cc1nc2c(=O)nc(N)[nH]c2n(C)c1=O,"InChI=1S/C8H9N5O2/c1-3-7(15)13(2)5-4(10-3)6(14)12-8(9)11-5/h1-2H3,(H3,9,11,12,14)",pKa1,8.4,20,,O5,Approximate,P57,,,"pteridine-4,7(1H,8H)-dione, 2-amino-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4295,Cc1nc2c(=O)n(C)c(N)nc2[nH]c1=O,"InChI=1S/C8H9N5O2/c1-3-6(14)11-5-4(10-3)7(15)13(2)8(9)12-5/h1-2H3,(H3,9,11,12,14)",pKa1,8,20,,O5,Approximate,P57,,,"pteridine-4,7(3H,8H)-dione, 2-amino-3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4296,COc1ccccc1C(=O)NO,"InChI=1S/C8H9NO3/c1-12-7-5-3-2-4-6(7)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKa1,8.9,30,,E3bg,Uncertain,S117,,,"benzohydroxamic acid, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4297,COc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO3/c1-12-7-4-2-6(3-5-7)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKa1,9.15,25,C=0.01 (?) (Possible error in detail given),E3bg,Approximate,A10,, Other values in H2 and W39,"benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4297,COc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO3/c1-12-7-4-2-6(3-5-7)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKa1,8.91,30,"C=0.01, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,, Other values in H2 and W39,"benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4297,COc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO3/c1-12-7-4-2-6(3-5-7)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKa1,9.03,30.5,"C=0.0006, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,, Other values in H2 and W39,"benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4297,COc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO3/c1-12-7-4-2-6(3-5-7)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKa1,9,20,"C=0.0025, I=1.0(KNO3), mixed constant",E3bg,Uncertain,D64,, Other values in H2 and W39,"benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4298,COc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKaH1,2.06,25,"C=0.00034, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Anthranilic acid, 4-methoxy",serjeant,,AH,, -serjeant4298,COc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKa1,4.88,25,"C=0.00034, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Anthranilic acid, 4-methoxy",serjeant,,A,25 (assumed), -serjeant4298,COc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKaH1,1.94,60,"I=0.1, mixed constants",O5,Uncertain,D57,,,"benzoic acid, 2-amino-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Anthranilic acid, 4-methoxy",serjeant,,AH,, -serjeant4298,COc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKa1,4.71,60,"I=0.1, mixed constants",O5,Approximate,D57,,,"benzoic acid, 2-amino-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Anthranilic acid, 4-methoxy",serjeant,,A,60 (assumed), -serjeant4299,COc1ccc(N)c(C(=O)O)c1,"InChI=1S/C8H9NO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKaH1,2.37,25,"C=0.00035, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant4299,COc1ccc(N)c(C(=O)O)c1,"InChI=1S/C8H9NO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,5.57,25,"C=0.00035, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-5-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), -serjeant4300,COc1cc(N)ccc1C(=O)O,"InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKaH1,2.24,,Conditions not stated,O5,,L56,,,"benzoic acid, 4-amino-2-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant4300,COc1cc(N)ccc1C(=O)O,"InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,4.42,,Conditions not stated,O5,,L56,,,"benzoic acid, 4-amino-2-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4300,COc1cc(N)ccc1C(=O)O,"InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,5.25,,Conditions not stated,E3bg,Uncertain,V3,,,"benzoic acid, 4-amino-2-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4301,Cc1cc([N+](=O)[O-])cc(C)c1O,"InChI=1S/C8H9NO3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3",pKa1,7.07,25,C=0.0005,E3bg,Approximate,F16,,,"phenol, 2,6-dimethyl-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4302,CCOc1ccnc(C(=O)O)c1,"InChI=1S/C8H9NO3/c1-2-12-6-3-4-9-7(5-6)8(10)11/h3-5H,2H2,1H3,(H,10,11)",pKa1,6.62,,C=0.04 or 0.001,E,,K51,,,"2-Pyridinecarboxylic acid, 4-ethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4303,Cn1c(N)nc2c([nH]c(=O)c(=O)n2C)c1=O,"InChI=1S/C8H9N5O3/c1-12-4-3(10-5(14)7(12)16)6(15)13(2)8(9)11-4/h1-2H3,(H2,9,11)(H,10,14)",pKa1,8.75,20,C=0.00005,O5,Approximate,P56,,,"pteridine-4,6,7(3H,5H,8H)-trione, 2-amino-3,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4304,O=P(O)(O)C=Cc1ccccc1,"InChI=1S/C8H9O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,9,10,11)",pKa1,2,,not stated C=0.05,E3bg,Uncertain,C38,,,2-phenyl thenylphosphonic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4304,O=P(O)(O)C=Cc1ccccc1,"InChI=1S/C8H9O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,9,10,11)",pKa2,7.1,,not stated C=0.05,E3bg,Uncertain,C38,,,2-phenyl thenylphosphonic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4305,CCOC(=O)c1nc(C=O)c(N)[nH]c1=O,"InChI=1S/C8H9N3O4/c1-2-15-8(14)5-7(13)11-6(9)4(3-12)10-5/h3H,2H2,1H3,(H3,9,11,13)",pKa1,6.09,20,C=0.0001 in 0.01M buffer,O5,Approximate,A39,,,"Ethyl 5-amino-6-formyl-3,4-dihydro-3-oxopyrazine-2-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4307,S=C(S)NCc1ccccc1,"InChI=1S/C8H9NS2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)",pKa1,3.13,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,"T66, T65",,,"methanedithioic acid, benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-benzyl",serjeant,,A,, -serjeant4307,S=C(S)NCc1ccccc1,"InChI=1S/C8H9NS2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)",pKa1,2.99,21,(Compound unstable in acid solution),E,Uncertain,"T66, T65",,,"methanedithioic acid, benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-benzyl",serjeant,,A,21 (assumed), -serjeant4308,N=C(N)C(O)c1ccccc1,"InChI=1S/C8H10N2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H3,9,10)",pKaH1,10.82,25,"I=0.1 (KCl) -Decomposition occurs; results obtained from extrapolation to zero time",E3ag,Uncertain,G34,,,"acetamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, -serjeant4308,N=C(N)C(O)c1ccccc1,"InChI=1S/C8H10N2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H3,9,10)",pKa1,12.52,25,"I=0.1 (KCl) -Decomposition occurs; results obtained from extrapolation to zero time",E3ag,Uncertain,G34,,,"acetamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4309,NNC(=O)Cc1ccccc1,"InChI=1S/C8H10N2O/c9-10-8(11)6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)",pKa1,3.09,25,Mixed constant(?),E3bg,Uncertain,"T43, T44",,,"acetohydrazide, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4309,NNC(=O)Cc1ccccc1,"InChI=1S/C8H10N2O/c9-10-8(11)6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)",pKa2(NH),13.17,25,Mixed constant(?),O5,Uncertain,"T43, T44",,,"acetohydrazide, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4310,Cc1ccc(C(=O)NN)cc1,"InChI=1S/C8H10N2O/c1-6-2-4-7(5-3-6)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)",pKa1,3.15,25,Mixed constant,E3bg,Uncertain,"T44, T43",,,"benzohydrazide, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4310,Cc1ccc(C(=O)NN)cc1,"InChI=1S/C8H10N2O/c1-6-2-4-7(5-3-6)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)",pKa2(NH),12.75,25,Mixed constant,E3bg,Uncertain,"T44, T43",,,"benzohydrazide, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4311,O=c1nc[nH]c2c1CCCC2,"InChI=1S/C8H10N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h5H,1-4H2,(H,9,10,11)",pKaH1,2.69,20,"C<0.001, I=0.01, mixed constants",O5,Approximate,B134,,,"quinazolin-4(1H)-one, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4311,O=c1nc[nH]c2c1CCCC2,"InChI=1S/C8H10N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h5H,1-4H2,(H,9,10,11)",pKa1,9.64,20,"C<0.001, I=0.01, mixed constants",O5,Approximate,B134,,,"quinazolin-4(1H)-one, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4312,CCc1c(C)nc2nc[nH]n2c1=O,"InChI=1S/C8H10N4O/c1-3-6-5(2)11-8-9-4-10-12(8)7(6)13/h4H,3H2,1-2H3,(H,9,10,11)",pKa1,6.84,20,I=0.1(KNO3),E3bg,Approximate,O22,,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 6-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4313,CCCc1cc(=O)n2[nH]cnc2n1,"InChI=1S/C8H10N4O/c1-2-3-6-4-7(13)12-8(11-6)9-5-10-12/h4-5H,2-3H2,1H3,(H,9,10,11)",pKa1,6.31,20,I=0.1(KNO3),E3bg,Approximate,O22,,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4314,NNC(=O)COc1ccccc1,"InChI=1S/C8H10N2O2/c9-10-8(11)6-12-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)",pKa1,2.65,25,Mixed constants (?),E3bg,Uncertain,"T43, T44",,,"acetohydrazide, 2-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4314,NNC(=O)COc1ccccc1,"InChI=1S/C8H10N2O2/c9-10-8(11)6-12-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)",pKa2(NH),12.23,25,Mixed constants (?),O5,Uncertain,"T43, T44",,,"acetohydrazide, 2-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4316,COc1ccc(C(=O)NN)cc1,"InChI=1S/C8H10N2O2/c1-12-7-4-2-6(3-5-7)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)",pKa1,3.25,25,Mixed constants(?),E3bg,Uncertain,"T43, T44",,,"benzohydrazide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4316,COc1ccc(C(=O)NN)cc1,"InChI=1S/C8H10N2O2/c1-12-7-4-2-6(3-5-7)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)",pK(NH),12.83,25,Mixed constants(?),O5,Uncertain,"T43, T44",,,"benzohydrazide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant4317,CON=C1C=CC(=NO)C=C1C,"InChI=1S/C8H10N2O2/c1-6-5-7(9-11)3-4-8(6)10-12-2/h3-5,11H,1-2H3",pKa1,9.6,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone dioxime, 1-(O-methyl ether), 2-methyl-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant4318,CON=C1C=CC(=NO)C(C)=C1,"InChI=1S/C8H10N2O2/c1-6-5-7(10-12-2)3-4-8(6)9-11/h3-5,11H,1-2H3",pKa1,9.5,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone dioxime, 1-(O-methyl ether), 3-methyl-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant4319,Cc1n[nH]c2c1c(=O)n(C)c(=O)n2C,"InChI=1S/C8H10N4O2/c1-4-5-6(10-9-4)11(2)8(14)12(3)7(5)13/h1-3H3,(H,9,10)",pKa1,9.83,20,C=0.001,E3bg,Approximate,P59,,,"1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, 3,5,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4320,O=S(O)CCc1ccccc1,"InChI=1S/C8H10O2S/c9-11(10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,9,10)",pKa1,1.89,20,"C=0.02, mixed constant",E3bg,Approximate,R54,,,"ethanesulfinic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4321,Cc1cccc(S(C)=O)c1O,"InChI=1S/C8H10O2S/c1-6-4-3-5-7(8(6)9)11(2)10/h3-5,9H,1-2H3",pKa1,8.78,25,,E3bg,Approximate,F25,,,"phenol, 2-methyl-6-methylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4322,CC(C)c1csc(C(=O)O)c1,"InChI=1S/C8H10O2S/c1-5(2)6-3-7(8(9)10)11-4-6/h3-5H,1-2H3,(H,9,10)",pKa1,3.66,25,C=0.01,E3bg,Approximate,O28,,,"2-Thiophenecarboxylic acid, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4323,Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O,"InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)",pKa1,6,not_stated,Mixed constant,O5,Uncertain,B65,,,"purine-2,6,8(1H,3H,7H)-trione, 1,3,7-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4324,Cn1c(=O)n(C)c2c1c(=O)[nH]c(=O)n2C,"InChI=1S/C8H10N4O3/c1-10-4-5(13)9-7(14)11(2)6(4)12(3)8(10)15/h1-3H3,(H,9,13,14)",pKa1,8.35,not_stated,Mixed constant,O5,Uncertain,B65,,,"purine-2,6,8(1H,3H,7H)-trione, 3,7,9-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4325,CCOC(=O)c1cc(=O)n(C)c(=O)[nH]1,"InChI=1S/C8H10N2O4/c1-3-14-7(12)5-4-6(11)10(2)8(13)9-5/h4H,3H2,1-2H3,(H,9,13)",pKa1,8.18,25,Titrant N(Me)2OH,E3bg,Approximate,J16,,,"Ethyl 1,2,3,6-tetrahydro-1-methyl-2,6-dioxopyrimidine-4-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4326,NC(Cn1ccc(=O)c(O)c1)C(=O)O,"InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)",pKaH1,2.1,,Conditions not stated,E3d,Uncertain,S98,,,"propanoic acid, 2-amino-3-(1,4-dihydro-3-hydroxy-4-oxo-1-pyridyl)-","['OPSIN_name1', 'cirpy_nickname1', 'chemaxon_name1']",3,DL-Mimosine,serjeant,,AH,, -serjeant4326,NC(Cn1ccc(=O)c(O)c1)C(=O)O,"InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)",pKa1,7.2,,Conditions not stated,E3d,Uncertain,S98,,,"propanoic acid, 2-amino-3-(1,4-dihydro-3-hydroxy-4-oxo-1-pyridyl)-","['OPSIN_name1', 'cirpy_nickname1', 'chemaxon_name1']",3,DL-Mimosine,serjeant,,A,, -serjeant4326,NC(Cn1ccc(=O)c(O)c1)C(=O)O,"InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)",pKa2,9.2,,Conditions not stated,E3d,Uncertain,S98,,,"propanoic acid, 2-amino-3-(1,4-dihydro-3-hydroxy-4-oxo-1-pyridyl)-","['OPSIN_name1', 'cirpy_nickname1', 'chemaxon_name1']",3,DL-Mimosine,serjeant,,A,, -serjeant4327,COC(=O)C1=CNC(=O)NC1CC(=O)O,"InChI=1S/C8H10N2O5/c1-15-7(13)4-3-9-8(14)10-5(4)2-6(11)12/h3,5H,2H2,1H3,(H,11,12)(H2,9,10,14)",pKa1,4.3,,No details,,Uncertain,S136,,,"acetic acid, 2-(1,2,3,4-tetrahydro-5-methoxycarbonyl-2-ox-4-pyrimindinyl)-","['chemaxon_nickname1', 'manual_only_one']",2,"Pyrimidine, 4-carboxymethyl-1,2,3,4-tetrahydro-5-methoxy-carbonyl-2-oxo",serjeant,,A,, -serjeant4328,S=c1nc[nH]c2c1CCCC2,"InChI=1S/C8H10N2S/c11-8-6-3-1-2-4-7(6)9-5-10-8/h5H,1-4H2,(H,9,10,11)",pKaH1,1.95,20,"C=0.001, I=0.01, mixed constants",O5,Uncertain,B134,,,"quinazoline-4(1H)-thione, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4328,S=c1nc[nH]c2c1CCCC2,"InChI=1S/C8H10N2S/c11-8-6-3-1-2-4-7(6)9-5-10-8/h5H,1-4H2,(H,9,10,11)",pKa1,8.13,20,"C=0.001, I=0.01, mixed constants",O5,Approximate,B134,,,"quinazoline-4(1H)-thione, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4329,CSc1nc(C)c2[nH]c(C)nc2n1,"InChI=1S/C8H10N4S/c1-4-6-7(11-5(2)10-6)12-8(9-4)13-3/h1-3H3,(H,9,10,11,12)",pKaH2,-0.6,20,"C=0.0001, I=0.01",O6,Uncertain,B138,,,"purine, 6,8-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4329,CSc1nc(C)c2[nH]c(C)nc2n1,"InChI=1S/C8H10N4S/c1-4-6-7(11-5(2)10-6)12-8(9-4)13-3/h1-3H3,(H,9,10,11,12)",pKaH1,3.04,20,"C=0.0001, I=0.01",O5,Approximate,B138,,,"purine, 6,8-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4329,CSc1nc(C)c2[nH]c(C)nc2n1,"InChI=1S/C8H10N4S/c1-4-6-7(11-5(2)10-6)12-8(9-4)13-3/h1-3H3,(H,9,10,11,12)",pKa1,9.7,20,"C=0.0001, I=0.01",O5,Uncertain,B138,,,"purine, 6,8-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4330,CSc1nc(C)c2[nH]c(SC)nc2n1,"InChI=1S/C8H10N4S2/c1-4-5-6(11-7(9-4)13-2)12-8(10-5)14-3/h1-3H3,(H,9,10,11,12)",pKaH2,-1.36,20,"C<0.0001, I=0.01",O6,Uncertain,B138,,,"purine, 2,8-bis(methylthio)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4330,CSc1nc(C)c2[nH]c(SC)nc2n1,"InChI=1S/C8H10N4S2/c1-4-5-6(11-7(9-4)13-2)12-8(10-5)14-3/h1-3H3,(H,9,10,11,12)",pKaH1,2.74,20,"C<0.0001, I=0.01",O5,Approximate,B138,,,"purine, 2,8-bis(methylthio)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,20 (assumed), -serjeant4330,CSc1nc(C)c2[nH]c(SC)nc2n1,"InChI=1S/C8H10N4S2/c1-4-5-6(11-7(9-4)13-2)12-8(10-5)14-3/h1-3H3,(H,9,10,11,12)",pKa1,7.94,20,"C<0.0001, I=0.01",O5,Approximate,B138,,,"purine, 2,8-bis(methylthio)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4331,NCCc1ccccc1O,"InChI=1S/C8H11NO/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6,9H2",pK(OH),9.19,25,"I=0.1 (KCl), mixed constant",O5,Approximate,E20,,,"phenol, 2-(2-aminoethyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant4332,NCCc1cccc(O)c1,"InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2",pK(OH),9.27,25,"I=0.1 (KCl), mixed constant",O5,Approximate,E20,,,"phenol, 3-(2-aminoethyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant4333,NCCc1ccc(O)cc1,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",pK(OH),9.39,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"phenol, 4-(2-aminoethyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant4334,CN(C)c1ccccc1O,"InChI=1S/C8H11NO/c1-9(2)7-5-3-4-6-8(7)10/h3-6,10H,1-2H3",pKa1,10.62,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 2-dimethylamino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4335,CN(C)c1cccc(O)c1,"InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3",pKa1,9.85,25,,E3ag,Approximate,B104,,,"phenol, 3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4336,CN(C)c1ccc(O)cc1,"InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3",pKa1,10.22,25,"I=0.1 (KCl), mixed constant",E3ag,Approximate,B104,,,"phenol, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4336,CN(C)c1ccc(O)cc1,"InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3",pKa1,10.1,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4336,CN(C)c1ccc(O)cc1,"InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3",pKa1,10.08,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4337,CCN(O)N=Nc1ccccc1,"InChI=1S/C8H11N3O/c1-2-11(12)10-9-8-6-4-3-5-7-8/h3-7,12H,2H2,1H3",pKa1,12.28,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 3-ethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4338,Cc1ccccc1N=NN(C)O,"InChI=1S/C8H11N3O/c1-7-5-3-4-6-8(7)9-10-11(2)12/h3-6,12H,1-2H3",pKa1,12.3,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 3-methyl-1-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4339,Cc1ccc(N=NN(C)O)cc1,"InChI=1S/C8H11N3O/c1-7-3-5-8(6-4-7)9-10-11(2)12/h3-6,12H,1-2H3",pKa1,12.52,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 3-methyl-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4340,C[S+](C)c1cccc(O)c1,"InChI=1S/C8H10OS/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3/p+1",pKa1,7.67,25,(as the p-bromobenzenesulfonate),E3ag,Approximate,B103,,,"phenol, 3-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4341,C[S+](C)c1ccc(O)cc1,"InChI=1S/C8H10OS/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3/p+1",pKa1,7.3,25,"(as the p-toluenesulfonate) -The same result obtained with the p-bromobenzenesulfonate",E3ag,Approximate,B103,,,"phenol, 4-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4342,CP(C)c1cccc(O)c1,"InChI=1S/C8H11OP/c1-10(2)8-5-3-4-7(9)6-8/h3-6,9H,1-2H3",pKaH1,5.89,25,Mixed constants,E3bg,Approximate,T62,,,"phenol, 3-dimethylphosphino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4342,CP(C)c1cccc(O)c1,"InChI=1S/C8H11OP/c1-10(2)8-5-3-4-7(9)6-8/h3-6,9H,1-2H3",pKa1,9.66,25,Mixed constants,E3bg,Approximate,T62,,,"phenol, 3-dimethylphosphino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4343,CP(C)c1ccc(O)cc1,"InChI=1S/C8H11OP/c1-10(2)8-5-3-7(9)4-6-8/h3-6,9H,1-2H3",pKaH1,6.75,25,Mixed constants,E3bg,Approximate,T62,,,"phenol, 4-dimethylphosphino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4343,CP(C)c1ccc(O)cc1,"InChI=1S/C8H11OP/c1-10(2)8-5-3-7(9)4-6-8/h3-6,9H,1-2H3",pKa1,9.41,25,Mixed constants,E3bg,Approximate,T62,,,"phenol, 4-dimethylphosphino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4345,NCCc1cccc(O)c1O,"InChI=1S/C8H11NO2/c9-5-4-6-2-1-3-7(10)8(6)11/h1-3,10-11H,4-5,9H2",pKa1,8.6,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"1,2-Benzenediol, 3-(2-aminoethyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4346,O=C(O)C#CCN1CCCC1,"InChI=1S/C8H11NO2/c10-8(11)4-3-7-9-5-1-2-6-9/h1-2,5-7H2,(H,10,11)",pKaH1,1.76,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-pyrrolidin-1-yl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4346,O=C(O)C#CCN1CCCC1,"InChI=1S/C8H11NO2/c10-8(11)4-3-7-9-5-1-2-6-9/h1-2,5-7H2,(H,10,11)",pKa1,8.25,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-pyrrolidin-1-yl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4347,N#CC1CCC(C(=O)O)CC1,"InChI=1S/C8H11NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-4H2,(H,10,11)",pKa1,4.48,25,C=0.01,E3bg,Approximate,S69,,,"cyclohexanecarboxylic acid, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4348,COc1ccc(N=NN(C)O)cc1,"InChI=1S/C8H11N3O2/c1-11(12)10-9-7-3-5-8(13-2)6-4-7/h3-6,12H,1-2H3",pKa1,12.69,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 1-(4-methoxyphenyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4349,O=C(O)C12CCC(Br)(CC1)C2,"InChI=1S/C8H11BrO2/c9-8-3-1-7(5-8,2-4-8)6(10)11/h1-5H2,(H,10,11)",pKa1,4.356,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.1]heptane-1-carboxylic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4350,CC(C)CC(=O)CC(=O)C(F)(F)F,"InChI=1S/C8H11F3O2/c1-5(2)3-6(12)4-7(13)8(9,10)11/h5H,3-4H2,1-2H3",pKa1,6.5,,room temp,E3bg,Uncertain,R19,,,"2,4-Heptanedione, 1,1,1-trifluoro-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4351,O=C(O)C#CCN1CCOCC1,"InChI=1S/C8H11NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h3-7H2,(H,10,11)",pKaH1,1.79,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-morpholino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4351,O=C(O)C#CCN1CCOCC1,"InChI=1S/C8H11NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h3-7H2,(H,10,11)",pKa1,5.57,20,Mixed constants,E3bg,Uncertain,B39,,,"2-Butynoic acid, 4-morpholino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4352,NC[C@H](O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1",pKaH1,3.3,25,"I=0.06 (KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 2-amino-1-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Noradrenaline,serjeant,,AH,, -serjeant4352,NC[C@H](O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1",pKa1,8.82,25,"I=0.06 (KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 2-amino-1-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Noradrenaline,serjeant,,A,, -serjeant4352,NC[C@H](O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1",pKa2((-) isomer),9.98,25,"I=0.06 (KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 2-amino-1-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Noradrenaline,serjeant,,A,, -serjeant4353a,ON1C([C@H]2[C@@H](C1=O)CCCC2)=O,"InChI=1S/C8H11NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h5-6,12H,1-4H2/t5-,6+",pKa1,6,30,,E3bg,Uncertain,S117,,,"hexahydrophthalimide, N-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4354,Cc1cc(O)[nH]c(=O)c1CCO,"InChI=1S/C8H11NO3/c1-5-4-7(11)9-8(12)6(5)2-3-10/h4,10H,2-3H2,1H3,(H2,9,11,12)",pKaH1,0.34,20,"C=0.0001, I=0.01",O6,Uncertain,S100,,,"pyridin-2(1H)-one, 6-hydroxy-3-(2-hydroxyethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4354,Cc1cc(O)[nH]c(=O)c1CCO,"InChI=1S/C8H11NO3/c1-5-4-7(11)9-8(12)6(5)2-3-10/h4,10H,2-3H2,1H3,(H2,9,11,12)",pKa1,5.48,20,"C=0.0001, I=0.01",O5,Approximate,S100,,,"pyridin-2(1H)-one, 6-hydroxy-3-(2-hydroxyethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4355,O=P(O)(O)CCc1ccccc1,"InChI=1S/C8H11O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,9,10,11)",pKa1,2.55,not_stated,Probably mixed constants,E3 (?),,M51,,,"ethylphosphonic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4355,O=P(O)(O)CCc1ccccc1,"InChI=1S/C8H11O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,9,10,11)",pKa2,7.83,not_stated,Probably mixed constants,E3 (?),,M51,,,"ethylphosphonic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4356,CCOC(=O)C1=C(O)CN(C)C1=O,"InChI=1S/C8H11NO4/c1-3-13-8(12)6-5(10)4-9(2)7(6)11/h10H,3-4H2,1-2H3",pKa1,2.55,,Conditions not stated,O5,Uncertain,M109,,,Ethyl 4-hydroxy-1-methyl-2-oxo-3-pyrroline-3-carboxylate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4357,CC(=O)ONc1cc(=O)n(C)c(=O)n1C,"InChI=1S/C8H11N3O4/c1-5(12)15-9-6-4-7(13)11(3)8(14)10(6)2/h4,9H,1-3H3",pKa1,7.01,20,C=0.001,E3bg,Approximate,P51,,,"pyrimidine-2,4(1H,3H)-dione, 6-acetoxyamino-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4358,O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1",pKa1,6.7,25,C=0.001,E3bg,Approximate,G62,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2-(B-D-ribofuranosyl)-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,6-Azauridine,serjeant,,A,, -serjeant4358,O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1",pKa1,6.7,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2-(B-D-ribofuranosyl)-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,6-Azauridine,serjeant,,A,, -serjeant4359,NC(CS)c1ccccc1,"InChI=1S/C8H11NS/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2",pKaH1,7.18,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"ethanethiol, 2-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4359,NC(CS)c1ccccc1,"InChI=1S/C8H11NS/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2",pKa1,9.98,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"ethanethiol, 2-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4360,O=C(O)C#CCN1CCNCC1,"InChI=1S/C8H12N2O2/c11-8(12)2-1-5-10-6-3-9-4-7-10/h9H,3-7H2,(H,11,12)",pKaH1,2.78,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-piperazino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4360,O=C(O)C#CCN1CCNCC1,"InChI=1S/C8H12N2O2/c11-8(12)2-1-5-10-6-3-9-4-7-10/h9H,3-7H2,(H,11,12)",pKa1,9.28,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-piperazino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4362,CN(C)C(=O)N=CC=CC=CO,"InChI=1S/C8H12N2O2/c1-10(2)8(12)9-6-4-3-5-7-11/h3-7,11H,1-2H3",pKaH1,-1.8,25,,KIN,Uncertain,J14,,,"2,4-Diazanona-4,6,8-trien-3-one, 9-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4362,CN(C)C(=O)N=CC=CC=CO,"InChI=1S/C8H12N2O2/c1-10(2)8(12)9-6-4-3-5-7-11/h3-7,11H,1-2H3",pKa1,12,25,,KIN,Uncertain,J14,,,"2,4-Diazanona-4,6,8-trien-3-one, 9-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,8.019,25,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.89,25,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.91,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.85,not_stated,,O5,Uncertain,F32,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa2,12.7,not_stated,,O5,Uncertain,F32,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,8.169,15,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,8.093,20,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.95,30,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.878,35,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.806,40,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.738,45,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.675,50,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,8.23,0,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,8.18,5,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,8.11,10,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,8.03,15,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.96,20,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.82,30,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.75,35,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.68,40,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.63,45,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.59,50,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.54,55,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.5,60,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, -serjeant4365,NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1",pKaH2,2.66,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3-Azapentanoic acid, 5-amino-2-(4-imidazolyl)methy-1-4-oxo-",['manual_inconsistent'],1,Glycyl-L-histidine,serjeant,,AH,, -serjeant4365,NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1",pKaH1,6.77,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3-Azapentanoic acid, 5-amino-2-(4-imidazolyl)methy-1-4-oxo-",['manual_inconsistent'],1,Glycyl-L-histidine,serjeant,,A,, -serjeant4365,NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1",pKa1,8.24,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3-Azapentanoic acid, 5-amino-2-(4-imidazolyl)methy-1-4-oxo-",['manual_inconsistent'],1,Glycyl-L-histidine,serjeant,,A,, -serjeant4366,CP(=O)(O)c1ccc(P(C)(=O)O)cc1,"InChI=1S/C8H12O4P2/c1-13(9,10)7-3-5-8(6-4-7)14(2,11)12/h3-6H,1-2H3,(H,9,10)(H,11,12)",pKa1,2.67,,Conditions not stated,E3d,Uncertain,E28,,,"1,4-Phenylenebis(methylphosphinic acid)","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4367a,O=C(NO)C1C2CCC(O2)C1C(=O)NO,"InChI=1S/C8H12N2O5/c11-7(9-13)5-3-1-2-4(15-3)6(5)8(12)10-14/h3-6,13-14H,1-2H2,(H,9,11)(H,10,12)",pKa1,9.3,30,,E3bg,Uncertain,S117,,,"7-Oxabicyclo[2.2.1]heptane-2,3-dicarbohydroxamic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4368,S=C1NC(=S)C2(CCCCC2)N1,"InChI=1S/C8H12N2S2/c11-6-8(10-7(12)9-6)4-2-1-3-5-8/h1-5H2,(H2,9,10,11,12)",pKa1,10.05,,Mixed constant,O5,Uncertain,E3,,,"1,3-Diazaspiro[4.5)decane-2,4-dithione","['OPSIN_name1', 'pubchem_name1']",2,,serjeant,,A,, -serjeant4369,CCNc1nc(=O)n(C)cc1C,"InChI=1S/C8H13N3O/c1-4-9-7-6(2)5-11(3)8(12)10-7/h5H,4H2,1-3H3,(H,9,10,12)",pKa1,4.58,20,,O5,Uncertain,K65,,,"pyrimidin-2(1H)-one, 4-ethylamino-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4370,CC1(C)C(=O)NC(=O)C1(C)C,"InChI=1S/C8H13NO2/c1-7(2)5(10)9-6(11)8(7,3)4/h1-4H3,(H,9,10,11)",pKa1,9.7,,Conditions not stated,E3bg,Uncertain,C62,,,"2,5-Pyrrolidinedione, 3,3,4,4-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4371,CCCCCc1n[nH]c(=O)[nH]c1=O,"InChI=1S/C8H13N3O2/c1-2-3-4-5-6-7(12)9-8(13)11-10-6/h2-5H2,1H3,(H2,9,11,12,13)",pKa1,7.42,not_stated,C=0.005,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4372,CC1C=C(C(=O)O)N(O)C1(C)C,"InChI=1S/C8H13NO3/c1-5-4-6(7(10)11)9(12)8(5,2)3/h4-5,12H,1-3H3,(H,10,11)",pKa1,2.85,,Conditions not stated,E3bg,Uncertain,B101,,,"2-Pyrroline-2-carboxylic acid, 1-hydroxy-4,5,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4374,CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C8H13NO6/c1-8(2,7(14)15)9(3-5(10)11)4-6(12)13/h3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)",pKaH1,1.51,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,I14,,,"3-Azapentanedioic acid, 3-(1-carboxy-1-methyl)ethyl-",['manual_no_smiles'],1,"Iminodiacetic acid, N-(1-carboxy-1-methyl)ethyl",serjeant,,AH,, -serjeant4374,CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C8H13NO6/c1-8(2,7(14)15)9(3-5(10)11)4-6(12)13/h3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)",pKa1,2.52,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-(1-carboxy-1-methyl)ethyl-",['manual_no_smiles'],1,"Iminodiacetic acid, N-(1-carboxy-1-methyl)ethyl",serjeant,,A,20 (assumed), -serjeant4374,CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C8H13NO6/c1-8(2,7(14)15)9(3-5(10)11)4-6(12)13/h3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)",pKa2,11.86,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-(1-carboxy-1-methyl)ethyl-",['manual_no_smiles'],1,"Iminodiacetic acid, N-(1-carboxy-1-methyl)ethyl",serjeant,,A,20 (assumed), -serjeant4375,CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-],"InChI=1S/C8H13NO6/c1-8(9(14)15,4-2-6(10)11)5-3-7(12)13/h2-5H2,1H3,(H,10,11)(H,12,13)",pKa1,3.9,21,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,"heptanedioic acid, 4-methyl-4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4375,CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-],"InChI=1S/C8H13NO6/c1-8(9(14)15,4-2-6(10)11)5-3-7(12)13/h2-5H2,1H3,(H,10,11)(H,12,13)",pKa2,5.46,21,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,"heptanedioic acid, 4-methyl-4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4376,N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O,"InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1",pKa2,4.4,,"Conditions not stated -On titration the compound is said to undergo base catalyzed 1,3 O->N acyl transfer to 2-(2-hydroxyethyl)-4-oxo-3-azaheptanedioic acid",E3bg,Very uncertain,F23,,,"5-Oxanonanedioic acid, 2-amino-6-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,O-Succinylhomoserine,serjeant,,A,, -serjeant4376,N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O,"InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1",pKa3,9.5,,"Conditions not stated -On titration the compound is said to undergo base catalyzed 1,3 O->N acyl transfer to 2-(2-hydroxyethyl)-4-oxo-3-azaheptanedioic acid",E3bg,Very uncertain,F23,,,"5-Oxanonanedioic acid, 2-amino-6-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,O-Succinylhomoserine,serjeant,,A,, -serjeant4377a,[C@@H]1([C@H](CCCC1)C(=O)NO)C(=O)NO,"InChI=1S/C8H14N2O4/c11-7(9-13)5-3-1-2-4-6(5)8(12)10-14/h5-6,13-14H,1-4H2,(H,9,11)(H,10,12)/t5-,6+",pKa1,9.75,30,,E3bg,Uncertain,S117,,,"1,2-Cyclohexanedicarbohydroxamic acid","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4378,CCOC(=O)CSC(C)(C)C(=O)O,"InChI=1S/C8H14O4S/c1-4-12-6(9)5-13-8(2,3)7(10)11/h4-5H2,1-3H3,(H,10,11)",pKa1,4.59,25,C=0.00075,E3bg,Approximate,S93,,,"3-Thiapentanoic acid, 5-ethoxy-2,2-dimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, -serjeant4379,CCOC(=O)C(C)SC(C)C(=O)O,"InChI=1S/C8H14O4S/c1-4-12-8(11)6(3)13-5(2)7(9)10/h5-6H,4H2,1-3H3,(H,9,10)",pKa1,3.76,25,C=0.00075,E3bg,Approximate,S93,,,"3-Thiapentanoic acid, 5-ethoxy-2,4-dimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, -serjeant4382,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKaH1,3.17,25,I=0.1,E3bg,Approximate,N12,Thermodynamic quantities are also given,,"3,6,9-Triazaundecanoic acid, 11-amino-4,7,10-trioxo-",['manual_inconsistent'],1,Tetraglycine,serjeant,,AH,, -serjeant4382,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKa1,7.88,25,I=0.1,E3bg,Approximate,N12,Thermodynamic quantities are also given,,"3,6,9-Triazaundecanoic acid, 11-amino-4,7,10-trioxo-",['manual_inconsistent'],1,Tetraglycine,serjeant,,A,, -serjeant4382,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKaH1,3.24,24.9,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K27,,,"3,6,9-Triazaundecanoic acid, 11-amino-4,7,10-trioxo-",['manual_inconsistent'],1,Tetraglycine,serjeant,,AH,, -serjeant4382,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKa1,7.89,24.9,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K27,,,"3,6,9-Triazaundecanoic acid, 11-amino-4,7,10-trioxo-",['manual_inconsistent'],1,Tetraglycine,serjeant,,A,, -serjeant4383,O=[N+]([O-])C(CN(C1CCCCC1)[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C8H14N4O6/c13-10(14)8(11(15)16)6-9(12(17)18)7-4-2-1-3-5-7/h7-8H,1-6H2",pKa1,3.55,20,,O5,Approximate,T58a,,,"ethylamine, N-cyclohexyl-N,2,2-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4384,CCN1CCCCC1C(=O)O,"InChI=1S/C8H15NO2/c1-2-9-6-4-3-5-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)",pKa1,2.04,20,C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 1-ethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4385,O=C(O)CCN(CCO)CCC(=O)O,"InChI=1S/C8H15NO5/c10-6-5-9(3-1-7(11)12)4-2-8(13)14/h10H,1-6H2,(H,11,12)(H,13,14)",pKaH1,3.93,30,"I=0.1 (KCl), concentration constants",E3bg,Approximate,C25,,,"4-Azaheptanedioic acid, 4-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"3,3'-Iminodipropanoic acid N-(2-hydroxyethyl)",serjeant,,AH,, -serjeant4385,O=C(O)CCN(CCO)CCC(=O)O,"InChI=1S/C8H15NO5/c10-6-5-9(3-1-7(11)12)4-2-8(13)14/h10H,1-6H2,(H,11,12)(H,13,14)",pKa1,8.91,30,"I=0.1 (KCl), concentration constants",E3bg,Approximate,C25,,,"4-Azaheptanedioic acid, 4-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"3,3'-Iminodipropanoic acid N-(2-hydroxyethyl)",serjeant,,A,, -serjeant4386,CC(C)(C)NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C8H15N3O5/c1-8(2,3)9-6(12)4-5-7(10(13)14)11(15)16/h7H,4-5H2,1-3H3,(H,9,12)",pKa1,4.43,20,,O5,Approximate,T58a,,,"butanamide, N-tert-butyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4387,CCCCCCCOC(=S)S,"InChI=1S/C8H16OS2/c1-2-3-4-5-6-7-9-8(10)11/h2-7H2,1H3,(H,10,11)",pKa1,3.62,,,,,H27,,,"methanedithioic acid, heptyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, heptyl",serjeant,,A,, -serjeant4388,CCN(CC)CC(=NO)C(C)=O,"InChI=1S/C8H16N2O2/c1-4-10(5-2)6-8(9-12)7(3)11/h12H,4-6H2,1-3H3",pKaH1,6.9,25,"C=0.0025-0.005, I=0.1(KNO3) (probably a mixed constant)",E,,U9,,,"2-Butanone, 4-diethylamino-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4388,CCN(CC)CC(=NO)C(C)=O,"InChI=1S/C8H16N2O2/c1-4-10(5-2)6-8(9-12)7(3)11/h12H,4-6H2,1-3H3",pKa1,11.2,25,"C=0.0025-0.005, I=0.1(KNO3) (probably a mixed constant)",E,,U9,,,"2-Butanone, 4-diethylamino-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4389,CCCCCCSCC(=O)O,"InChI=1S/C8H16O2S/c1-2-3-4-5-6-11-7-8(9)10/h2-7H2,1H3,(H,9,10)",pKa1,3.758,25,"C=0.001, I=0.10(KNO3), concentration constant",E3bg,Approximate,P40,,,"acetic acid, hexylthio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4390,CC(NCCNC(C)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c1-5(7(11)12)9-3-4-10-6(2)8(13)14/h5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14)",pKaH1,6.69,20,I=0.1(KCl),E3bg,Approximate,I18,,,"3,6-Diazaoctanedioic acid, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"2,2'-(Ethylenediimino)dipropanoic acid)",serjeant,,AH,, -serjeant4390,CC(NCCNC(C)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c1-5(7(11)12)9-3-4-10-6(2)8(13)14/h5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14)",pKa1,9.58,20,I=0.1(KCl),E3bg,Approximate,I18,,,"3,6-Diazaoctanedioic acid, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"2,2'-(Ethylenediimino)dipropanoic acid)",serjeant,,A,, -serjeant4390,CC(NCCNC(C)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c1-5(7(11)12)9-3-4-10-6(2)8(13)14/h5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14)",pKaH1,6.59,20,I=0.1(KNO3),E,,M25,,,"3,6-Diazaoctanedioic acid, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"2,2'-(Ethylenediimino)dipropanoic acid)",serjeant,,AH,, -serjeant4390,CC(NCCNC(C)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c1-5(7(11)12)9-3-4-10-6(2)8(13)14/h5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14)",pKa1,9.48,20,I=0.1(KNO3),E,,M25,,,"3,6-Diazaoctanedioic acid, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"2,2'-(Ethylenediimino)dipropanoic acid)",serjeant,,A,, -serjeant4391,CN(CCN(C)CC(=O)O)CC(=O)O,"InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)",pKa1,6.047,20,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,,A,, -serjeant4391,CN(CCN(C)CC(=O)O)CC(=O)O,"InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)",pKa2,10.068,20,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,,A,, -serjeant4391,CN(CCN(C)CC(=O)O)CC(=O)O,"InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)",pKa1,6.294,0,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,,A,, -serjeant4391,CN(CCN(C)CC(=O)O)CC(=O)O,"InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)",pKa1,6.169,10,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,,A,, -serjeant4391,CN(CCN(C)CC(=O)O)CC(=O)O,"InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)",pKa1,5.926,30,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,,A,, -serjeant4391,CN(CCN(C)CC(=O)O)CC(=O)O,"InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)",pKa1,9.684,40,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,,A,, -serjeant4391,CN(CCN(C)CC(=O)O)CC(=O)O,"InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)",pKa2,10.446,0,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,,A,, -serjeant4391,CN(CCN(C)CC(=O)O)CC(=O)O,"InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)",pKa2,10.268,10,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,,A,, -serjeant4391,CN(CCN(C)CC(=O)O)CC(=O)O,"InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)",pKa2,9.882,30,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,,A,, -serjeant4391,CN(CCN(C)CC(=O)O)CC(=O)O,"InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)",pKa2,5.803,40,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,,A,, -serjeant4392,CCCCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C8H16N2O4/c1-2-3-4-5-6-7-8(9(11)12)10(13)14/h8H,2-7H2,1H3",pKa1,5.5,not_stated,Extrapolated from values in ethanol/water,E3bg,Uncertain,N36,,,"octane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, ethanol/water -serjeant4393,NC(CCCCC(N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)",pKaH2,1.84,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Approximate,H22,,,"octanedioic acid, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4393,NC(CCCCC(N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)",pKaH1,2.62,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Approximate,H22,,,"octanedioic acid, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4393,NC(CCCCC(N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)",pKa1,9.23,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Approximate,H22,,,"octanedioic acid, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4393,NC(CCCCC(N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)",pKa2,9.89,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Approximate,H22,,,"octanedioic acid, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4394,CCN(CC)CC(=NO)C(C)=NO,"InChI=1S/C8H17N3O2/c1-4-11(5-2)6-8(10-13)7(3)9-12/h12-13H,4-6H2,1-3H3",pKa1,8.55,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)",E,,U9,,,"2,3-Butanedione dioxime, 1-diethylamino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4394,CCN(CC)CC(=NO)C(C)=NO,"InChI=1S/C8H17N3O2/c1-4-11(5-2)6-8(10-13)7(3)9-12/h12-13H,4-6H2,1-3H3",pKa2,10.75,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)",E,,U9,,,"2,3-Butanedione dioxime, 1-diethylamino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4395,NCC(S)C1CCCCC1,"InChI=1S/C8H17NS/c9-6-8(10)7-4-2-1-3-5-7/h7-8,10H,1-6,9H2",pKa1,8.5,25,"C=0.01, mixed constant",E3bg,Approximate,B147,,,"ethanethiol, 2-amino-1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4396,CCCCCCCNC(=S)S,"InChI=1S/C8H17NS2/c1-2-3-4-5-6-7-9-8(10)11/h2-7H2,1H3,(H2,9,10,11)",pKa1,3.29,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,T66,,,"methanedithioic acid, heptylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-heptyl",serjeant,,A,, -serjeant4396,CCCCCCCNC(=S)S,"InChI=1S/C8H17NS2/c1-2-3-4-5-6-7-9-8(10)11/h2-7H2,1H3,(H2,9,10,11)",pKa1,3.26,21,(Compound unstable in acid solution),E,Uncertain,T66,,,"methanedithioic acid, heptylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-heptyl",serjeant,,A,21 (assumed), -serjeant4397,CC(=NO)C(C)(C)NC(C)C,"InChI=1S/C8H18N2O/c1-6(2)9-8(4,5)7(3)10-11/h6,9,11H,1-5H3",pKa1,9.16,25,I=0.002,CAL,Uncertain,W8,Thermodynamic quantities are also given,,"2-Butanone oxime, 3-isopropylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4398,CCCNC(C)(C)C(C)=NO,"InChI=1S/C8H18N2O/c1-5-6-9-8(3,4)7(2)10-11/h9,11H,5-6H2,1-4H3",pKa1,9.09,25,I=0.002,CAL,Uncertain,W8,Thermodynamic quantities are also given,,"2-Butanone oxime, 3-methyl-3-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4399,CCCCCC(N)CNC(=S)S,"InChI=1S/C8H18N2S2/c1-2-3-4-5-7(9)6-10-8(11)12/h7H,2-6,9H2,1H3,(H2,10,11,12)",pKa1,2.95,21,"C=0.01-0.00001, - concentration constant",O5,Uncertain,T66,,,"methanedithioic acid, 2-aminoheptylamino-","['OPSIN_name1', 'chemaxon_name1']",2,Dithiocarbamic acid N-2-aminoheptyl,serjeant,,A,, -serjeant4399,CCCCCC(N)CNC(=S)S,"InChI=1S/C8H18N2S2/c1-2-3-4-5-7(9)6-10-8(11)12/h7H,2-6,9H2,1H3,(H2,10,11,12)",pKa1,2.8,21,(Compound unstable in acid solution),E,Uncertain,T66,,,"methanedithioic acid, 2-aminoheptylamino-","['OPSIN_name1', 'chemaxon_name1']",2,Dithiocarbamic acid N-2-aminoheptyl,serjeant,,A,21 (assumed), -serjeant4400,CCCCP(=O)(O)CCCC,"InChI=1S/C8H19O2P/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3,(H,9,10)",pKa1,3.39,20,C=0.0004-0.05 concentration constant,C2,Approximate,K63,,,Dibutylphosphinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, -serjeant4400,CCCCP(=O)(O)CCCC,"InChI=1S/C8H19O2P/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3,(H,9,10)",pKa1,3.29,20,"C=0.001 or 0.0001, I=0.1 or 1.0(NaClO4), concentration constant",DIS,Uncertain,K55,,,Dibutylphosphinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,20+2, -serjeant4400,CCCCP(=O)(O)CCCC,"InChI=1S/C8H19O2P/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3,(H,9,10)",pKa1,3.5,not_stated,"C=0.005, I=0.025, mixed constant, 7% ethanol",E3bg,Uncertain,M57,,,Dibutylphosphinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,,7% ethanol -serjeant4401,CC(C)CP(=O)(O)CC(C)C,"InChI=1S/C8H19O2P/c1-7(2)5-11(9,10)6-8(3)4/h7-8H,5-6H2,1-4H3,(H,9,10)",pKa1,3.7,not_stated,"C=0.005, I<0.025, mixed constant, 7% ethanol",E3bg,Uncertain,M57,,,Di-isobutylphosphinic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,,7% ethanol -serjeant4402,CCCCOP(=O)(O)OCCCC,"InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10)",pKa1,1,25,"I=0.1 and 1.0(NaClO4), concentration constant",DIS,Uncertain,D77,,,Dibutyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4402,CCCCOP(=O)(O)OCCCC,"InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10)",pKa1,1.72,25,"m=0.04, mixed constant",E3bg,Uncertain,K67,,,Dibutyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4403,CCCCP(=S)(S)CCCC,"InChI=1S/C8H19PS2/c1-3-5-7-9(10,11)8-6-4-2/h3-8H2,1-2H3,(H,10,11)",pKa1,1.79,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,"K5, K6",,,Dibutylphosphinodithioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,7% ethanol -serjeant4404,CCCCCCCC(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C8H20O6P2/c1-2-3-4-5-6-7-8(15(9,10)11)16(12,13)14/h8H,2-7H2,1H3,(H2,9,10,11)(H2,12,13,14)",pKa2,7.45,25,I=0.1,E3bg,Uncertain,C17,,,"1,1-Octanediyidiphosphonic acid",['manual_no_smiles'],1,,serjeant,,A,, -serjeant4404,CCCCCCCC(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C8H20O6P2/c1-2-3-4-5-6-7-8(15(9,10)11)16(12,13)14/h8H,2-7H2,1H3,(H2,9,10,11)(H2,12,13,14)",pKa3,11.9,25,I=0.1,E3bg,Uncertain,C17,,,"1,1-Octanediyidiphosphonic acid",['manual_no_smiles'],1,,serjeant,,A,, -serjeant4405,O=C(c1cccc(Br)c1)C(F)(F)F,"InChI=1S/C8H4BrF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H",pKa1,9.51,25,I=0.1 pK of hydrate,O5,Approximate,S116,,,"acetophenone, 3-bromo-α,α,α-trifluoro-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4406,O=C(c1cccc([N+](=O)[O-])c1)C(F)(F)F,"InChI=1S/C8H4F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4H",pKa1,9.18,25,I=0.1 pK of hydrate,O5,Approximate,S116,,,"acetophenone, α,α,α-trifluoro-3-nitro-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4407,O=C1NC(=S)SC1=Cc1ccco1,"InChI=1S/C8H5NO2S2/c10-7-6(13-8(12)9-7)4-5-2-1-3-11-5/h1-4H,(H,9,10,12)",pKa1,6.37,20,I=0.1(NaClO4),O5,Approximate,N17,,,"thiazolidin-4-one, 5-furfurylidene-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4408,O=C(CC(=O)C(F)(F)F)c1cccs1,"InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2",pKa1,6.53,25,I=1.0,E3bg,Uncertain,P36,,,"1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4408,O=C(CC(=O)C(F)(F)F)c1cccs1,"InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2",pKa1,6.2,25,I=1.0,E3bg,Uncertain,R19,,,"1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,room temp., -serjeant4409,O=C(CC(=O)C(F)(F)F)c1ccc[se]1,"InChI=1S/C8H5F3O2Se/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2",pKa1,6.32,25,I=1.0,E3bg,Uncertain,P36,,,"1,3-Butanedione, 4,4,4-trifluoro-1-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4410,S=c1[nH]nc(-c2ccccc2)o1,"InChI=1S/C8H6N2OS/c12-8-10-9-7(11-8)6-4-2-1-3-5-6/h1-5H,(H,10,12)",pKa1,4.27,25,"C=0.004, mixed constant",E3bg,Approximate,S9,,,"1,3,4-Oxadiazole-2(3H)-thione, 5-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4411,OC(c1cccc(Br)c1)C(F)(F)F,"InChI=1S/C8H6BrF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4,7,13H",pKa1,11.5,25,"I=0.1, mixed constant",O5,Approximate,S116,,,"ethanol, 1-(3-bromophenyl)-2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4412,O=c1cc(Sc2cc(=O)nc[nH]2)[nH]cn1,"InChI=1S/C8H6N4O2S/c13-5-1-7(11-3-9-5)15-8-2-6(14)10-4-12-8/h1-4H,(H,9,11,13)(H,10,12,14)",pKa1,7.2,,C=0.0025,E3bg,Approximate,B130,,,"pyrimidin-4(1H)-one, 6-(1,4-dihydro-4-oxopyrimidin-6-yl)thio-",['manual_inconsistent'],1,Bis(4-hydroxypyrimidin-6-yl)sulfide,serjeant,,A,, -serjeant4412,O=c1cc(Sc2cc(=O)nc[nH]2)[nH]cn1,"InChI=1S/C8H6N4O2S/c13-5-1-7(11-3-9-5)15-8-2-6(14)10-4-12-8/h1-4H,(H,9,11,13)(H,10,12,14)",pKa2,8.48,,C=0.0025,E3bg,Approximate,B130,,,"pyrimidin-4(1H)-one, 6-(1,4-dihydro-4-oxopyrimidin-6-yl)thio-",['manual_inconsistent'],1,Bis(4-hydroxypyrimidin-6-yl)sulfide,serjeant,,A,, -serjeant4413,O=[N+]([O-])c1cccc(C(O)C(F)(F)F)c1,"InChI=1S/C8H6F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4,7,13H",pKa1,11.23,25,I=0.1 mixed constant,O5,Approximate,S116,,,"ethanol, 2,2,2,trifluoro-1-(3-nitrophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4414,O=C(CBr)c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C8H6BrNO4/c9-4-8(12)5-1-2-7(11)6(3-5)10(13)14/h1-3,11H,4H2",pKa1,4.7,25,"I=0.05, 2.5% acetonitrile, mixed constant",O5,Uncertain,F48,,,"acetophenone, α-bromo-4-hydroxy-3-nitro-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4416,Cc1nc2c(Cl)ncnc2n(C)c1=O,"InChI=1S/C8H7ClN4O/c1-4-8(14)13(2)7-5(12-4)6(9)10-3-11-7/h3H,1-2H3",pKa1,12.5,20,"C=0.00004, 0.1M buffer",O5,Uncertain,J4,,,"pteridin-7(8H)-one, 4-chloro-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4417,O=C(O)CSc1ccccc1Cl,"InChI=1S/C8H7ClO2S/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.23,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-chlorophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4418,O=C(O)CSc1cccc(Cl)c1,"InChI=1S/C8H7ClO2S/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.3,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(3-chlorophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4418,O=C(O)CSc1cccc(Cl)c1,"InChI=1S/C8H7ClO2S/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.6,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-chlorophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4419,O=C(O)CSc1ccc(Cl)cc1,"InChI=1S/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.33,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-chlorophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4419,O=C(O)CSc1ccc(Cl)cc1,"InChI=1S/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.53,25,C=0.01,E3bg,Approximate,P13,,,"acetic acid, 2-(4-chlorophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4420,O=C(O)C[Se]c1ccccc1Cl,"InChI=1S/C8H7ClO2Se/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.57,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-chlorophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4421,O=C(O)C[Se]c1cccc(Cl)c1,"InChI=1S/C8H7ClO2Se/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.64,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(3-chlorophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4422,O=C(O)C[Se]c1ccc(Cl)cc1,"InChI=1S/C8H7ClO2Se/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.68,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-chlorophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4423,O=C(O)CSc1cccc(Br)c1,"InChI=1S/C8H7BrO2S/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.53,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-bromophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4424,O=C(O)CSc1ccc(Br)cc1,"InChI=1S/C8H7BrO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.33,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-bromophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4424,O=C(O)CSc1ccc(Br)cc1,"InChI=1S/C8H7BrO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.54,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-bromophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4425,O=C(O)C[Se]c1ccccc1Br,"InChI=1S/C8H7BrO2Se/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.58,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-bromophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4426,O=C(O)C[Se]c1ccc(Br)cc1,"InChI=1S/C8H7BrO2Se/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.7,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-bromophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4427,O=C(O)CSc1cccc(F)c1,"InChI=1S/C8H7FO2S/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.513,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-fluorophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4428,O=C(O)CSc1ccc(F)cc1,"InChI=1S/C8H7FO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.584,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-fluorophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4429,O=C(O)CS(=O)c1cccc(Cl)c1,"InChI=1S/C8H7ClO3S/c9-6-2-1-3-7(4-6)13(12)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.663,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-chlorophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4430,O=C(O)CS(=O)c1ccc(Cl)cc1,"InChI=1S/C8H7ClO3S/c9-6-1-3-7(4-2-6)13(12)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.664,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-chlorophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4431,O=C(O)CS(=O)c1cccc(Br)c1,"InChI=1S/C8H7BrO3S/c9-6-2-1-3-7(4-6)13(12)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.674,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-bromophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4432,O=C(O)CS(=O)c1ccc(Br)cc1,"InChI=1S/C8H7BrO3S/c9-6-1-3-7(4-2-6)13(12)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.657,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-bromophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4433,O=C(O)CS(=O)c1cccc(F)c1,"InChI=1S/C8H7FO3S/c9-6-2-1-3-7(4-6)13(12)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.675,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-fluorophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4434,O=C(O)CS(=O)c1ccc(F)cc1,"InChI=1S/C8H7FO3S/c9-6-1-3-7(4-2-6)13(12)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.653,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-fluorophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4435,O=C(O)CSc1ccccc1[N+](=O)[O-],"InChI=1S/C8H7NO4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.1,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-nitrophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4436,O=C(O)CSc1cccc([N+](=O)[O-])c1,"InChI=1S/C8H7NO4S/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.4,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-nitrophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4437,O=C(O)CSc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.09,20,"C=0.001, I=0.1(KNO2), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-nitrophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4437,O=C(O)CSc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.375,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-nitrophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4438,O=S(=O)(O)Oc1c[nH]c2ccccc12,"InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)",pK(NH),15.23,25,"In aq. KOH, H_ scale",O7,Uncertain,Y3,,,3-Indolyl hydrogen sulfate,"['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",3,3-Indoxyl sulfate,serjeant,,other,,KOH -serjeant4439,O=C(O)C[Se]c1ccccc1[N+](=O)[O-],"InChI=1S/C8H7NO4Se/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.42,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-nitrophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4440,O=C(O)C[Se]c1cccc([N+](=O)[O-])c1,"InChI=1S/C8H7NO4Se/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.55,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(3-nitrophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4441,O=C(O)C[Se]c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO4Se/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.43,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-nitrophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4442,O=C(O)CS(=O)(=O)c1cccc(Cl)c1,"InChI=1S/C8H7ClO4S/c9-6-2-1-3-7(4-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.454,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-chlorophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4443,O=C(O)CS(=O)(=O)c1ccc(Cl)cc1,"InChI=1S/C8H7ClO4S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.424,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-chlorophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4444,O=C(O)CS(=O)(=O)c1cccc(Br)c1,"InChI=1S/C8H7BrO4S/c9-6-2-1-3-7(4-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.523,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-bromophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4445,O=C(O)CS(=O)(=O)c1ccc(Br)cc1,"InChI=1S/C8H7BrO4S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.519,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-bromophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4446,O=C(O)CS(=O)(=O)c1cccc(F)c1,"InChI=1S/C8H7FO4S/c9-6-2-1-3-7(4-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.432,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-fluorophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4447,O=C(O)CS(=O)(=O)c1ccc(F)cc1,"InChI=1S/C8H7FO4S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.479,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-fluorophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4448,O=C(O)C[SH](=O)(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C8H9NO6S/c10-8(11)5-16(14,15)7-3-1-2-6(4-7)9(12)13/h1-4,16H,5H2,(H,10,11)(H,14,15)",pKa1,2.624,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-nitrophenyl)sulfino-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4449,O=C(O)C[SH](=O)(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H9NO6S/c10-8(11)5-16(14,15)7-3-1-6(2-4-7)9(12)13/h1-4,16H,5H2,(H,10,11)(H,14,15)",pKa1,2.586,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-nitrophenyl)sulfino-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4450,O=C(O)CS(=O)(=O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C8H7NO6S/c10-8(11)5-16(14,15)7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,2.362,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-nitrophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4451,O=C(O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO6S/c10-8(11)5-16(14,15)7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,2.33,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-nitrophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4452,Cc1[nH+]ccc2sccc12.[Cl-],"InChI=1S/C8H7NS.ClH/c1-6-7-3-5-10-8(7)2-4-9-6;/h2-5H,1H3;1H",pKa1,6.17,20,,E3bg,Uncertain,D51,,,"thieno[3,2-c]pyridinium chloride, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4453,Cc1[nH+]ccc2ccsc12.[Cl-],"InChI=1S/C8H7NS.ClH/c1-6-8-7(2-4-9-6)3-5-10-8;/h2-5H,1H3;1H",pKa1,5.81,20,,E3bg,Uncertain,D51,,,"thieno[2,3-c]pyridinium chloride, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4454,O=c1[nH]c(Cl)cc2c1CCC2,"InChI=1S/C8H8ClNO/c9-7-4-5-2-1-3-6(5)8(11)10-7/h4H,1-3H2,(H,10,11)",pKaH1,0.13,20,C=0.00005,O5,Uncertain,S74,,,"3-Azabicyclo[4.3.0]nona-1(6),4-dien-2-one, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,"5H-1-Pyrindin-1(2H)-one, 3-chloro-6,7-dihydro-; 3-chloro-6,7-dihydro-5H-1-Pyrindin-1(2H)-one",serjeant,,AH,, -serjeant4454,O=c1[nH]c(Cl)cc2c1CCC2,"InChI=1S/C8H8ClNO/c9-7-4-5-2-1-3-6(5)8(11)10-7/h4H,1-3H2,(H,10,11)",pKa1,8.53,20,C=0.00005,O5,Uncertain,S74,,,"3-Azabicyclo[4.3.0]nona-1(6),4-dien-2-one, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,"5H-1-Pyrindin-1(2H)-one, 3-chloro-6,7-dihydro-; 3-chloro-6,7-dihydro-5H-1-Pyrindin-1(2H)-one",serjeant,,A,, -serjeant4455,Cc1nc2cnc(=S)[nH]c2n(C)c1=O,"InChI=1S/C8H8N4OS/c1-4-7(13)12(2)6-5(10-4)3-9-8(14)11-6/h3H,1-2H3,(H,9,11,14)",pKa1,6.15,20,C=0.0025,E3bg,Approximate,J4,,,"pteridin-7(8H)-one, 1,2-dihydro-6,8-dimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4456,CC(=O)Nc1ccc(O)c(Cl)c1,"InChI=1S/C8H8ClNO2/c1-5(11)10-6-2-3-8(12)7(9)4-6/h2-4,12H,1H3,(H,10,11)",pKa1,8.2,25,"C=0.0001-0.0002 I=0.1, mixed constant",O5,Approximate,S76,,,"acetamide, N-(3-chloro-4-hydroxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4457,CSc1nc2[nH]c(=O)cnc2c(=O)n1C,"InChI=1S/C8H8N4O2S/c1-12-7(14)5-6(11-8(12)15-2)10-4(13)3-9-5/h3H,1-2H3,(H,10,13)",pKa1,6.47,20,C=0.001015,E3bg,Approximate,P47,,,"pteridine-4,7(3H,8H)-dione, 3-methyl-2-thiomethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4458,O=C(COc1ccc(Cl)cc1)NO,"InChI=1S/C8H8ClNO3/c9-6-1-3-7(4-2-6)13-5-8(11)10-12/h1-4,12H,5H2,(H,10,11)",pKa1,8.75,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,"acetohydroxamic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4460,CN(C=O)c1ccccc1S,"InChI=1S/C8H9NOS/c1-9(6-10)7-4-2-3-5-8(7)11/h2-6,11H,1H3",pKa1,5.65,25,I=0.01,O5,Uncertain,V13,,,"benzenethiol, 2-(N-formyl-N-methyl)amino-",['manual_no_smiles'],1,,serjeant,,A,25+0.5, -serjeant4461,Nc1ccc(SCC(=O)O)cc1,"InChI=1S/C8H9NO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)",pKaH1,3.1,20,"C=0.001, I=0.1(KNO2), mixed constants",E3bg,Approximate,P39,,,"acetic acid, 2-(4-aminophenyl)thio-",['manual_inconsistent'],1,,serjeant,,AH,, -serjeant4461,Nc1ccc(SCC(=O)O)cc1,"InChI=1S/C8H9NO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)",pKa1,4.59,20,"C=0.001, I=0.1(KNO2), mixed constants",E3bg,Approximate,P39,,,"acetic acid, 2-(4-aminophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4462,NNC(=O)COc1ccc(Cl)cc1,"InChI=1S/C8H9ClN2O2/c9-6-1-3-7(4-2-6)13-5-8(12)11-10/h1-4H,5,10H2,(H,11,12)",pKa1,2.81,25,mixed constants (?),E3bg,Uncertain,"T43, T44",,,"acetohydrazide, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4462,NNC(=O)COc1ccc(Cl)cc1,"InChI=1S/C8H9ClN2O2/c9-6-1-3-7(4-2-6)13-5-8(12)11-10/h1-4H,5,10H2,(H,11,12)",pK(NH),12.19,25,mixed constants (?),O5,Uncertain,"T43, T44",,,"acetohydrazide, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant4463,C[n+]1cccc(C(=O)C=NO)c1.[I-],"InChI=1S/C8H8N2O2.HI/c1-10-4-2-3-7(6-10)8(11)5-9-12;/h2-6H,1H3;1H",pKa1,7.2,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,"1-Methylpyridinium iodide, 3-hydroxyiminoacetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4463,C[n+]1cccc(C(=O)C=NO)c1.[I-],"InChI=1S/C8H8N2O2.HI/c1-10-4-2-3-7(6-10)8(11)5-9-12;/h2-6H,1H3;1H",pKa1,7.2,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 3-hydroxyiminoacetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4464,C[n+]1ccc(C(=O)C=NO)cc1.[I-],"InChI=1S/C8H8N2O2.HI/c1-10-4-2-7(3-5-10)8(11)6-9-12;/h2-6H,1H3;1H",pKa1,7.1,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 4-hydroxyiminoacetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4464,C[n+]1ccc(C(=O)C=NO)cc1.[I-],"InChI=1S/C8H8N2O2.HI/c1-10-4-2-7(3-5-10)8(11)6-9-12;/h2-6H,1H3;1H",pKa1,7.1,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,"1-Methylpyridinium iodide, 4-hydroxyiminoacetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4465,O=c1[nH]c(=O)n(C2CCCO2)cc1Cl,"InChI=1S/C8H9ClN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)",pKa1,7.87,,Conditions not stated,O5,Uncertain,G17,,,"pyrimidine-2,4(1H,3H)-dione, 5-chloro-1-(2-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4466,O=c1[nH]c(=O)n(C2CCCO2)cc1Br,"InChI=1S/C8H9BrN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)",pKa1,8,,Conditions not stated,O5,Uncertain,G17,,,"pyrimidine-2,4(1H,3H)-dione, 5-bromo-1-(2-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4467,O=c1[nH]c(=O)n(C2CCCO2)cc1I,"InChI=1S/C8H9IN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)",pKa1,8.17,,Conditions not stated,O5,Uncertain,G17,,,"pyrimidine-2,4(1H,3H)-dione, 5-iodo-1-(2-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4468,O=c1[nH]c(=O)n(C2CCCO2)cc1F,"InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)",pKa1,7.8,,Conditions not stated,O5,Uncertain,G17,,,"pyrimidine-2,4(1H,3H)-dione, 5-fluoro-1-(2-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4469,CCN(O)N=Nc1ccccc1Cl,"InChI=1S/C8H10ClN3O/c1-2-12(13)11-10-8-6-4-3-5-7(8)9/h3-6,13H,2H2,1H3",pKa1,11.44,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 1-(2-chlorophenyl)-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4470,CCN(O)N=Nc1ccc(Cl)cc1,"InChI=1S/C8H10ClN3O/c1-2-12(13)11-10-8-5-3-7(9)4-6-8/h3-6,13H,2H2,1H3",pKa1,11.65,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 1-(4-chlorophenyl)-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4471,CSc1nc(C)c2[nH]c(=O)n(C)c2n1,"InChI=1S/C8H10N4OS/c1-4-5-6(11-7(9-4)14-3)12(2)8(13)10-5/h1-3H3,(H,10,13)",pKaH1,2.62,20,"C<0.0001, I=0.01",O5,Approximate,B138,,,"purin-8(7H)-one, 6,9-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4471,CSc1nc(C)c2[nH]c(=O)n(C)c2n1,"InChI=1S/C8H10N4OS/c1-4-5-6(11-7(9-4)14-3)12(2)8(13)10-5/h1-3H3,(H,10,13)",pKa1,9.41,20,"C<0.0001, I=0.01",O5,Approximate,B138,,,"purin-8(7H)-one, 6,9-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4472,CSc1nc2nc(SC)n(C)c(=O)c2[nH]1,"InChI=1S/C8H10N4OS2/c1-12-6(13)4-5(11-8(12)15-3)10-7(9-4)14-2/h1-3H3,(H,9,10)",pKaH1,1.7,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2,8-bis(methylthio)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4472,CSc1nc2nc(SC)n(C)c(=O)c2[nH]1,"InChI=1S/C8H10N4OS2/c1-12-6(13)4-5(11-8(12)15-3)10-7(9-4)14-2/h1-3H3,(H,9,10)",pKa1,8.2,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2,8-bis(methylthio)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4473,CSc1nc2c(nc(SC)n2C)c(=O)[nH]1,"InChI=1S/C8H10N4OS2/c1-12-5-4(9-8(12)15-3)6(13)11-7(10-5)14-2/h1-3H3,(H,10,11,13)",pKaH1,2.5,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2,8-bis(methylthio)-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4473,CSc1nc2c(nc(SC)n2C)c(=O)[nH]1,"InChI=1S/C8H10N4OS2/c1-12-5-4(9-8(12)15-3)6(13)11-7(10-5)14-2/h1-3H3,(H,10,11,13)",pKa1,7.5,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2,8-bis(methylthio)-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4474,CSc1nc2c([nH]1)c(=O)nc(SC)n2C,"InChI=1S/C8H10N4OS2/c1-12-5-4(9-7(10-5)14-2)6(13)11-8(12)15-3/h1-3H3,(H,9,10)",pKaH1,0.5,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(3H)-one, 2,8-bis(methylthio)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4474,CSc1nc2c([nH]1)c(=O)nc(SC)n2C,"InChI=1S/C8H10N4OS2/c1-12-5-4(9-7(10-5)14-2)6(13)11-8(12)15-3/h1-3H3,(H,9,10)",pKa1,7.9,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(3H)-one, 2,8-bis(methylthio)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4475,CC(=O)Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)",pKa1,10.02,20,"C=0.0025, I=0.1 (KCl), mixed constant",E3bg,Approximate,W33,,,"acetamide, N-(4-aminosulfonylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4477,CCOP(=O)(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H10NO5P/c1-2-14-15(12,13)8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,12,13)",pKa1,2.5,not_stated,mixed constant,E3d,Very uncertain,B175,,,Ethyl hydrogen 4-nitrophenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4479,O=P(O)(O)OCCOc1ccccc1Cl,"InChI=1S/C8H10ClO5P/c9-7-3-1-2-4-8(7)13-5-6-14-15(10,11)12/h1-4H,5-6H2,(H2,10,11,12)",pKa2,6.58,20,I=0.02,E3bg,Approximate,P60,,,2-(2-Chlorophenoxy)ethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4480,O=P(O)(O)OCCOc1ccc(Cl)cc1,"InChI=1S/C8H10ClO5P/c9-7-1-3-8(4-2-7)13-5-6-14-15(10,11)12/h1-4H,5-6H2,(H2,10,11,12)",pKa1,6.58,20,I=0.02,E3bg,Approximate,P60,,,2-(4-Chlorophenoxy)ethyl dihydrogen phosphate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4481,CC[n+]1ccccc1C=NO.[I-],"InChI=1S/C8H10N2O.HI/c1-2-10-6-4-3-5-8(10)7-9-11;/h3-7H,2H2,1H3;1H",pKa1,8.1,not_stated,C=0.04,E3bg,Uncertain,V36,,,"1-Ethylpyridinium iodide, 2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4482,CC(=NO)c1cccc[n+]1C.[I-],"InChI=1S/C8H10N2O.HI/c1-7(9-11)8-5-3-4-6-10(8)2;/h3-6H,1-2H3;1H",pKa1,9,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 2-(1-hydroxyimino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4483,Cc1ccc[n+](C)c1C=NO.[I-],"InChI=1S/C8H10N2O.HI/c1-7-4-3-5-10(2)8(7)6-9-11;/h3-6H,1-2H3;1H",pKa1,8.4,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4484,Cc1cccc(C=NO)[n+]1C.[I-],"InChI=1S/C8H10N2O.HI/c1-7-4-3-5-8(6-9-11)10(7)2;/h3-6H,1-2H3;1H",pKa1,8.1,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4485,Oc1cccc([SH2+])c1.[I-],"InChI=1S/C6H6OS.HI/c7-5-2-1-3-6(8)4-5;/h1-4,7-8H;1H",pKa1,7.67,not_stated,I=0.01,E3ag,Uncertain,O2,,,"phenylsulfonium iodide, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4486,Oc1ccc([SH2+])cc1.[I-],"InChI=1S/C6H6OS.HI/c7-5-1-3-6(8)4-2-5;/h1-4,7-8H;1H",pKa1,7.33,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenylsulfonium iodide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4486,Oc1ccc([SH2+])cc1.[I-],"InChI=1S/C6H6OS.HI/c7-5-1-3-6(8)4-2-5;/h1-4,7-8H;1H",pKa1,7.3,not_stated,I=0.01,E3ag,Uncertain,E20,,,"phenylsulfonium iodide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4487,COc1ccc[n+](C)c1C=NO.[I-],"InChI=1S/C8H10N2O2.HI/c1-10-5-3-4-8(12-2)7(10)6-9-11;/h3-6H,1-2H3;1H",pKa1,8.6,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4488,O=C1NC(=S)NC12CCCCC2,"InChI=1S/C8H12N2OS/c11-6-8(10-7(12)9-6)4-2-1-3-5-8/h1-5H2,(H2,9,10,11,12)",pKa1,8.79,18,I=0.01,O5,Uncertain,E4,,,"1,3-Diazaspiro[4.5]decan-4-one, 2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18+3, -serjeant4489,CCOP(=O)(O)c1ccc(N)cc1,"InChI=1S/C8H12NO3P/c1-2-12-13(10,11)8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3,(H,10,11)",pKa1,3.9,not_stated,mixed constant,E3d,Very uncertain,B175,,,Ethyl hydrogen 4-aminophenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4491,O=P(O)(O)OCCCc1ccccn1,"InChI=1S/C8H12NO4P/c10-14(11,12)13-7-3-5-8-4-1-2-6-9-8/h1-2,4,6H,3,5,7H2,(H2,10,11,12)",pKa1,5.6,25,I=0.1(KNO3),E3bg,Approximate,M115,,,3-(2-Pyridyl)propyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4491,O=P(O)(O)OCCCc1ccccn1,"InChI=1S/C8H12NO4P/c10-14(11,12)13-7-3-5-8-4-1-2-6-9-8/h1-2,4,6H,3,5,7H2,(H2,10,11,12)",pKa2,6.9,25,I=0.1(KNO3),E3bg,Approximate,M115,,,3-(2-Pyridyl)propyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4491,O=P(O)(O)OCCCc1ccccn1,"InChI=1S/C8H12NO4P/c10-14(11,12)13-7-3-5-8-4-1-2-6-9-8/h1-2,4,6H,3,5,7H2,(H2,10,11,12)",pKa1,5.09,80,I=0.1(KNO3),E3bg,Approximate,M115,,,3-(2-Pyridyl)propyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4491,O=P(O)(O)OCCCc1ccccn1,"InChI=1S/C8H12NO4P/c10-14(11,12)13-7-3-5-8-4-1-2-6-9-8/h1-2,4,6H,3,5,7H2,(H2,10,11,12)",pKa2,6.75,80,I=0.1(KNO3),E3bg,Approximate,M115,,,3-(2-Pyridyl)propyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4492,O=C(O)CCNC(=S)C(=S)NCCC(=O)O,"InChI=1S/C8H12N2O4S2/c11-5(12)1-3-9-7(15)8(16)10-4-2-6(13)14/h1-4H2,(H,9,15)(H,10,16)(H,11,12)(H,13,14)",pKa1,3.76,25,"C=0.07, I=1.0(KCl), mixed constants",E3bg,Approximate,C13,,,"4,7-Diazadecanedioic acid, 5,6-dithioxo-",['manual_inconsistent'],1,"Dithiooxamide, N,N'-bis(2-carboxyethyl)",serjeant,,A,, -serjeant4492,O=C(O)CCNC(=S)C(=S)NCCC(=O)O,"InChI=1S/C8H12N2O4S2/c11-5(12)1-3-9-7(15)8(16)10-4-2-6(13)14/h1-4H2,(H,9,15)(H,10,16)(H,11,12)(H,13,14)",pKa2,4.74,25,"C=0.07, I=1.0(KCl), mixed constants",E3bg,Approximate,C13,,,"4,7-Diazadecanedioic acid, 5,6-dithioxo-",['manual_inconsistent'],1,"Dithiooxamide, N,N'-bis(2-carboxyethyl)",serjeant,,A,, -serjeant4492,O=C(O)CCNC(=S)C(=S)NCCC(=O)O,"InChI=1S/C8H12N2O4S2/c11-5(12)1-3-9-7(15)8(16)10-4-2-6(13)14/h1-4H2,(H,9,15)(H,10,16)(H,11,12)(H,13,14)",pKa3,11.41,25,"C=0.0001, I=1.0(KCl), mixed constant",O5,Approximate,C13,,,"4,7-Diazadecanedioic acid, 5,6-dithioxo-",['manual_inconsistent'],1,"Dithiooxamide, N,N'-bis(2-carboxyethyl)",serjeant,,A,, -serjeant4492,O=C(O)CCNC(=S)C(=S)NCCC(=O)O,"InChI=1S/C8H12N2O4S2/c11-5(12)1-3-9-7(15)8(16)10-4-2-6(13)14/h1-4H2,(H,9,15)(H,10,16)(H,11,12)(H,13,14)",pKa3,12.32,25,By extrapolation from values at I=0.01-0.05,O5,Approximate,C13,,,"4,7-Diazadecanedioic acid, 5,6-dithioxo-",['manual_inconsistent'],1,"Dithiooxamide, N,N'-bis(2-carboxyethyl)",serjeant,,A,, -serjeant4492,O=C(O)CCNC(=S)C(=S)NCCC(=O)O,"InChI=1S/C8H12N2O4S2/c11-5(12)1-3-9-7(15)8(16)10-4-2-6(13)14/h1-4H2,(H,9,15)(H,10,16)(H,11,12)(H,13,14)",pKa4,14.19,25,"C=0.0001, I=1.0(KCl), mixed constant",O7,Uncertain,C13,,,"4,7-Diazadecanedioic acid, 5,6-dithioxo-",['manual_inconsistent'],1,"Dithiooxamide, N,N'-bis(2-carboxyethyl)",serjeant,,A,, -serjeant4493,O=C(O)CSCCN(CC(=O)O)CC(=O)O,"InChI=1S/C8H13NO6S/c10-6(11)3-9(4-7(12)13)1-2-16-5-8(14)15/h1-5H2,(H,10,11)(H,12,13)(H,14,15)",pKaH1,2.02,,"C=0.0005, I=0.1(KCl), mixed constants",E3bg,Uncertain,Y7,,,"3-Thia-6-azaoctanedioic acid, 6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid, N-[(2-carboxymethylthio)-ethyl]",serjeant,,AH,, -serjeant4493,O=C(O)CSCCN(CC(=O)O)CC(=O)O,"InChI=1S/C8H13NO6S/c10-6(11)3-9(4-7(12)13)1-2-16-5-8(14)15/h1-5H2,(H,10,11)(H,12,13)(H,14,15)",pKa1,3.23,,"C=0.0005, I=0.1(KCl), mixed constants",E3bg,Uncertain,Y7,,,"3-Thia-6-azaoctanedioic acid, 6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid, N-[(2-carboxymethylthio)-ethyl]",serjeant,,A,, -serjeant4493,O=C(O)CSCCN(CC(=O)O)CC(=O)O,"InChI=1S/C8H13NO6S/c10-6(11)3-9(4-7(12)13)1-2-16-5-8(14)15/h1-5H2,(H,10,11)(H,12,13)(H,14,15)",pKa2,9,,"C=0.0005, I=0.1(KCl), mixed constants",E3bg,Uncertain,Y7,,,"3-Thia-6-azaoctanedioic acid, 6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid, N-[(2-carboxymethylthio)-ethyl]",serjeant,,A,, -serjeant4495,OCCCNC(=S)C(=S)NCCCO,"InChI=1S/C8H16N2O2S2/c11-5-1-3-9-7(13)8(14)10-4-2-6-12/h11-12H,1-6H2,(H,9,13)(H,10,14)",pKa1,11.27,25,"C=0.0001, I=1.0(NaClO4), mixed constant",O5,Approximate,J3,,,"4,7-Diazadecane-5,6-dithione, 1,10-dihydroxy-",['manual_inconsistent'],1,"Dithiooxamide, N,N'-bis(3-hydroxypropyl)",serjeant,,A,, -serjeant4495,OCCCNC(=S)C(=S)NCCCO,"InChI=1S/C8H16N2O2S2/c11-5-1-3-9-7(13)8(14)10-4-2-6-12/h11-12H,1-6H2,(H,9,13)(H,10,14)",pKa2,14.29,25,"C=0.0001, I=1.0(NaClO4), mixed constant",O7,Uncertain,J3,,,"4,7-Diazadecane-5,6-dithione, 1,10-dihydroxy-",['manual_inconsistent'],1,"Dithiooxamide, N,N'-bis(3-hydroxypropyl)",serjeant,,A,25 (assumed), -serjeant4495,OCCCNC(=S)C(=S)NCCCO,"InChI=1S/C8H16N2O2S2/c11-5-1-3-9-7(13)8(14)10-4-2-6-12/h11-12H,1-6H2,(H,9,13)(H,10,14)",pKa1,11.37,25,"C=0.0001, I=1.0(NaClO4), mixed constant","O5, R4",Approximate,J3,,,"4,7-Diazadecane-5,6-dithione, 1,10-dihydroxy-",['manual_inconsistent'],1,"Dithiooxamide, N,N'-bis(3-hydroxypropyl)",serjeant,,A,25 (assumed), -serjeant4497,CC(C)(C=O)C[N+](C)(C)C.[I-],"InChI=1S/C8H18NO.HI/c1-8(2,7-10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1",pKa1,13.6,30,"I=0.1 (KCl), pK of hydrate",E3bg,Very uncertain,E18,,,"N,N,N-Trimethyl, 2-formyl-2-methylpropylammonium iodide (Propanal, 2,2-dimethyl-3-(N,N,N-trimethylammonio-), iodide)-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant4499,CCC(C)P(O)(=S)C(C)CC,"InChI=1S/C8H19OPS/c1-5-7(3)10(9,11)8(4)6-2/h7-8H,5-6H2,1-4H3,(H,9,11)",pKa1,3.1,20,"C=0.005, 7% ethanol 99.6% thione tautomer",E3bg,Uncertain,K6,,,Bis(sec-butyl)phosphinothioic O-acid,['manual_no_smiles'],1,,serjeant,,A,,7% ethanol -serjeant4500,CC(C)(C)P(O)(=S)C(C)(C)C,"InChI=1S/C8H19OPS/c1-7(2,3)10(9,11)8(4,5)6/h1-6H3,(H,9,11)",pKa1,3.91,20,"C=0.005, 7% ethanol 100% thione tautomer",E3bg,Uncertain,K6,,,Bis(tert-butyl)phosphinothioic O-acid,['manual_no_smiles'],1,,serjeant,,A,,7% ethanol -serjeant4501,CCCCP(O)(=S)CCCC,"InChI=1S/C8H19OPS/c1-3-5-7-10(9,11)8-6-4-2/h3-8H2,1-2H3,(H,9,11)",pKa1,2.62,20,"C=0.004-0.05, concentration constant",C2,Approximate,K63,,,Dibutylphosphinothioic O-acid,['manual_no_smiles'],1,,serjeant,,A,, -serjeant4501,CCCCP(O)(=S)CCCC,"InChI=1S/C8H19OPS/c1-3-5-7-10(9,11)8-6-4-2/h3-8H2,1-2H3,(H,9,11)",pKa1,2.91,20,"C=0.005, 7% ethanol 99.2% thione tautomer",E3bg,Uncertain,K6,,,Dibutylphosphinothioic O-acid,['manual_no_smiles'],1,,serjeant,,A,,7% ethanol -serjeant4502,CC(C)CP(O)(=S)CC(C)C,"InChI=1S/C8H19OPS/c1-7(2)5-10(9,11)6-8(3)4/h7-8H,5-6H2,1-4H3,(H,9,11)",pKa1,3.17,20,"C=0.005, 7% ethanol 99.5% thione tautomer",E3bg,Uncertain,K6,,,Di-isobutylphosphinothioc O-acid,['manual_no_smiles'],1,,serjeant,,A,,7% ethanol -serjeant4503,CC[N+](CC)(CC)CC(=O)NBr,"InChI=1S/C8H17BrN2O/c1-4-11(5-2,6-3)7-8(12)10-9/h4-7H2,1-3H3/p+1",pKa1,6.6,25,"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,"N,N,N-Triethyl, 2-hydroxyamino-2-oxo-ethylammonium bromide-","['OPSIN_nickname1', 'chemaxon_nickname1']",2,"Acetohydroxamic acid, 2-triethylammonio-, bromide",serjeant,,A,, -serjeant4504,CCCCOP(O)(=S)CC(C)C,"InChI=1S/C8H19O2PS/c1-4-5-6-10-11(9,12)7-8(2)3/h8H,4-7H2,1-3H3,(H,9,12)",pKa1,2.2,20,"C=0.005, 7% ethanol 95% thione tautomer",E3bg,Uncertain,K6,,,O-Butyl O-hydrogen isobutylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,,7% ethanol -serjeant4505,CCCCOP(=S)(S)OCCCC,"InChI=1S/C8H19O2PS2/c1-3-5-7-9-11(12,13)10-8-6-4-2/h3-8H2,1-2H3,(H,12,13)",pKa1,1.83,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,"K5, K6",,,"O,O-Dibutyl hydrogen phosphorodithioate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol -serjeant4506,CC(C)COP(=S)(S)OCC(C)C,"InChI=1S/C8H19O2PS2/c1-7(2)5-9-11(12,13)10-6-8(3)4/h7-8H,5-6H2,1-4H3,(H,12,13)",pKa1,1.79,20,"C=0.005, 7% ethanol",E3bg,Uncertain,"K5, K6",,,"O,O-Di-isobutyl hydrogen phosphorodithioate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol -serjeant4507,CCCCOP(O)(=S)OCCCC,"InChI=1S/C8H19O3PS/c1-3-5-7-10-12(9,13)11-8-6-4-2/h3-8H2,1-2H3,(H,9,13)",pKa1,1.65,20,"C=0.005, 7% ethanol -62% thione tautomer",E3bg,Very uncertain,K6,,,"O,O-dibutyl hydrogen phosphorothioate",['manual_inconsistent'],1,,serjeant,,A,,"7% ethanol -62%" -serjeant4508,CC(C)COP(O)(=S)OCC(C)C,"InChI=1S/C8H19O3PS/c1-7(2)5-10-12(9,13)11-6-8(3)4/h7-8H,5-6H2,1-4H3,(H,9,13)",pKa1,1.55,20,"C=0.005, 7% ethanol 52% thiol tautomer",E3bg,Uncertain,K6,,,"O,O-Di-isobutyl O-hydrogen phosphorothioate",['manual_inconsistent'],1,,serjeant,,A,,7% ethanol -serjeant4509,O=S(=O)(O)CCCNCCNCCCS(=O)(=O)O,"InChI=1S/C8H20N2O6S2/c11-17(12,13)7-1-3-9-5-6-10-4-2-8-18(14,15)16/h9-10H,1-8H2,(H,11,12,13)(H,14,15,16)",pKa1,6.65,18,"C<0.02, mixed constants",,Very uncertain,J12,,,"4,7-Diazadecane-1,10-disulfonic acid",['manual_inconsistent'],1,"EDPS; N,N-Bis(3-sulfopropyl)ethylenediamine",serjeant,,A,, -serjeant4509,O=S(=O)(O)CCCNCCNCCCS(=O)(=O)O,"InChI=1S/C8H20N2O6S2/c11-17(12,13)7-1-3-9-5-6-10-4-2-8-18(14,15)16/h9-10H,1-8H2,(H,11,12,13)(H,14,15,16)",pKa2,9.8,18,"C<0.02, mixed constants",,Very uncertain,J12,,,"4,7-Diazadecane-1,10-disulfonic acid",['manual_inconsistent'],1,"EDPS; N,N-Bis(3-sulfopropyl)ethylenediamine",serjeant,,A,, -serjeant4510,CCP(=O)(CC)NP(=O)(CC)CC,"InChI=1S/C8H21NO2P2/c1-5-12(10,6-2)9-13(11,7-3)8-4/h5-8H2,1-4H3,(H,9,10,11)",pKa1,6.36,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,G19,,,"diethylphosphinamidate, N-diethylphosphinyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,,7% ethanol -serjeant4511,CCOP(=O)(NP(=O)(OCC)OCC)OCC,"InChI=1S/C8H21NO6P2/c1-5-12-16(10,13-6-2)9-17(11,14-7-3)15-8-4/h5-8H2,1-4H3,(H,9,10,11)",pKa1,4.45,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,G19,,,"O,O-Diethyl phosphoramidate, N-diethoxyphosphinyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,7% ethanol -serjeant4513,F[B-](F)(F)F.N#[N+]c1ccc(CC(=O)O)cc1,"InChI=1S/C8H6N2O2.BF4/c9-10-7-3-1-6(2-4-7)5-8(11)12;2-1(3,4)5/h1-4H,5H2;/q;-1/p+1",pKa1,3.24,25,Mixed constant,E3bg,Uncertain,L36,,,"benzenediazonium fluoborate, 4-carboxymethyl-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant4514,O=[N+]([O-])c1ccc(P(=O)(O)OCC(F)(F)F)cc1,"InChI=1S/C8H7F3NO5P/c9-8(10,11)5-17-18(15,16)7-3-1-6(2-4-7)12(13)14/h1-4H,5H2,(H,15,16)",pKa1,2.5,not_stated,Mixed constant,E3d,Very uncertain,B175,,,"2,2,2-Trifluoroethyl hydrogen 4-nitrophenylphosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4516,O=C1CC(=O)c2ccccc21,"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2",pKa1,7.2,18,"1% ethanol, mixed constant",O5 or E3d,Uncertain,W25,,,"1,3-Indandione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,18+2,1% ethanol -serjeant4516,O=C1CC(=O)c2ccccc21,"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2",pKa1,7.41,not_stated,1% methanol,E3bg,Uncertain,G46,,,"1,3-Indandione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% methanol -serjeant4517,O=C(O)C#Cc1ccccc1,"InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)",pKa1,2.23,25,"C=0.005, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"propynoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4518,O=c1ccoc2cccc(O)c12,"InChI=1S/C9H6O3/c10-6-2-1-3-8-9(6)7(11)4-5-12-8/h1-5,10H",pKa1,10.75,,,O,,M124,,,"4H-Benzopyran-4-one, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4519,O=C1c2ccccc2C(=O)C1(O)O,"InChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13H",pKa1,8.82,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"3-Indandione, 2,2-dihydroxy-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Ninhydrin,serjeant,,A,, -serjeant4520,O=C(O)c1cccc(C(=O)O)c1C(=O)O,"InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa1,2.84,25,I=0.1(KCl),E3bg,Approximate,Y9,,,"1,2,3-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hemimellitic acid,serjeant,,A,, -serjeant4520,O=C(O)c1cccc(C(=O)O)c1C(=O)O,"InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa2,4.26,25,I=0.1(KCl),E3bg,Approximate,Y9,,,"1,2,3-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hemimellitic acid,serjeant,,A,, -serjeant4520,O=C(O)c1cccc(C(=O)O)c1C(=O)O,"InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa3,6.17,25,I=0.1(KCl),E3bg,Approximate,Y9,,,"1,2,3-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hemimellitic acid,serjeant,,A,, -serjeant4521,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa1,2.64,25,I=0.1(KCl),E3bg,Uncertain,Y9,,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Trimellitic acid,serjeant,,A,, -serjeant4521,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa2,4.15,25,I=0.1(KCl),E3bg,Approximate,Y9,,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Trimellitic acid,serjeant,,A,25 (assumed), -serjeant4521,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa3,5.67,25,I=0.1(KCl),E3bg,Approximate,Y9,,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Trimellitic acid,serjeant,,A,25 (assumed), -serjeant4521,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa1,2.42,25,I=0.1(KCl),E3bg,Uncertain,Y9,,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Trimellitic acid,serjeant,,A,25 (assumed), -serjeant4521,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa2,3.71,25,I=0.1(KCl),E3bg,Approximate,Y9,,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Trimellitic acid,serjeant,,A,, -serjeant4521,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa3,5.01,25,I=0.1(KCl),E3bg,Approximate,Y9,,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Trimellitic acid,serjeant,,A,, -serjeant4522,O=C(O)c1cccc(O)c(=O)c1C(=O)O,"InChI=1S/C9H6O6/c10-5-3-1-2-4(8(12)13)6(7(5)11)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa1,3.24,25,C=0.001,E3bg,Approximate,T5,,,"1,3,5-Cycloheptatriene-1,2-dicarboxylic acid, 6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4522,O=C(O)c1cccc(O)c(=O)c1C(=O)O,"InChI=1S/C9H6O6/c10-5-3-1-2-4(8(12)13)6(7(5)11)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa2,6.26,25,C=0.001,E3bg,Approximate,T5,,,"1,3,5-Cycloheptatriene-1,2-dicarboxylic acid, 6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4522,O=C(O)c1cccc(O)c(=O)c1C(=O)O,"InChI=1S/C9H6O6/c10-5-3-1-2-4(8(12)13)6(7(5)11)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa3,8.57,25,C=0.001,E3bg,Approximate,T5,,,"1,3,5-Cycloheptatriene-1,2-dicarboxylic acid, 6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4523,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O,"InChI=1S/C9H6O7/c10-6-2-4(8(13)14)3(7(11)12)1-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)",pKa1,1.86,25,"C=0.002, I=0.1, concentration constants",E3bg,Uncertain,P85,,,"5-hydroxy- 1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4523,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O,"InChI=1S/C9H6O7/c10-6-2-4(8(13)14)3(7(11)12)1-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)",pKa2,3.39,25,"C=0.002, I=0.1, concentration constants",E3bg,Uncertain,P85,,,"5-hydroxy- 1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4523,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O,"InChI=1S/C9H6O7/c10-6-2-4(8(13)14)3(7(11)12)1-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)",pKa3,5.3,25,"C=0.002, I=0.1, concentration constants",E3bg,Uncertain,P85,,,"5-hydroxy- 1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4524,O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1,"InChI=1S/C9H6O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)",pKa1,2.77,25,"C=0.002, I=0.1, concentration constants",E3bg,Uncertain,P85,,,"1,3,5-Benzenetricarboxylic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hydroxytrimesic acid,serjeant,,A,, -serjeant4524,O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1,"InChI=1S/C9H6O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)",pKa2,3.93,25,"C=0.002, I=0.1, concentration constants",E3bg,Uncertain,P85,,,"1,3,5-Benzenetricarboxylic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hydroxytrimesic acid,serjeant,,A,, -serjeant4524,O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1,"InChI=1S/C9H6O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)",pKa3,4.88,25,"C=0.002, I=0.1, concentration constants",E3bg,Uncertain,P85,,,"1,3,5-Benzenetricarboxylic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hydroxytrimesic acid,serjeant,,A,, -serjeant4525,N#Cc1ccc2[nH]ccc2c1,"InChI=1S/C9H6N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H",pKa1,15.24,25,C=0.0001,O7,Uncertain,T21,,,5-Indolecarbonitrile,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4525,N#Cc1ccc2[nH]ccc2c1,"InChI=1S/C9H6N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H",pK(NH),15.24,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,5-Indolecarbonitrile,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,other,,KOH -serjeant4526,Cc1cc2c(O)cccc2o1,"InChI=1S/C9H8O2/c1-6-5-7-8(10)3-2-4-9(7)11-6/h2-5,10H,1H3",pKa1,9.31,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-4-ol, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant4527,Cc1coc2cccc(O)c12,"InChI=1S/C9H8O2/c1-6-5-11-8-4-2-3-7(10)9(6)8/h2-5,10H,1H3",pKa1,9.65,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-4-ol, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant4528,O=C1CCc2cc(O)ccc21,"InChI=1S/C9H8O2/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5,10H,1,4H2",pKa1,7.53,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,M18,,,"1-Indanone, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4529,O=C1CCc2cccc(O)c21,"InChI=1S/C9H8O2/c10-7-3-1-2-6-4-5-8(11)9(6)7/h1-3,10H,4-5H2",pKa1,8.43,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,M18,,,"1-Indanone, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4530a,C1(=CC=CC=C1)\C=C/C(=O)O,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6-",pKa1,3.93,25,,E3bg,Approximate,M10,,,"propenoic acid, 3-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Cinnamic acid,serjeant,,A,, -serjeant4530b,C1(=CC=CC=C1)/C=C/C(=O)O,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+",pKa1,4.5,25,,E3bg,Approximate,M10,,,"propenoic acid, 3-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Cinnamic acid,serjeant,,A,25 (assumed), -serjeant4530b,C1(=CC=CC=C1)/C=C/C(=O)O,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+",pKa1,4.42,25,,"O5, R4",Approximate,N34,,,"propenoic acid, 3-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Cinnamic acid,serjeant,,A,, -serjeant4531,CC(=O)c1ccccc1C(=O)O,"InChI=1S/C9H8O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3,(H,11,12)",pKa1,4.126,25,C=0.00022-0.00214,"C2, R1c",Reliable,B122,,,"benzoic acid, 2-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4531,CC(=O)c1ccccc1C(=O)O,"InChI=1S/C9H8O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3,(H,11,12)",pKa1,4.12,25,I=0.02,E3bg,Approximate,H18,,,"benzoic acid, 2-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4532,CC(=O)c1cccc(C(=O)O)c1,"InChI=1S/C9H8O3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3,(H,11,12)",pKa1,3.827,25,C=0.00023-0.00146,"C2, R1c",Reliable,B122,,,"benzoic acid, 3-acetyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4533,CC(=O)c1ccc(C(=O)O)cc1,"InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)",pKa1,3.7,25,C=0.00017-0.00174,"C2, R1c",Reliable,B122,,,"benzoic acid, 4-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4534,CC(=O)c1cccc(=O)c(O)c1,"InChI=1S/C9H8O3/c1-6(10)7-3-2-4-8(11)9(12)5-7/h2-5H,1H3,(H,11,12)",pKa1,5.41,,I=2.0,O5,Approximate,O16,,,"2,4,6-Cycloheptatrien-1-one, 4-acetyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4535a,OC1=C(C=CC=C1)\C=C/C(=O)O,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5-",pKa2,10.66,25,"C=0.00012, anion formed from hydrolysis of coumarin; coumarin <=H2O=> coumarinic acid anion <=K2=> dianion + H[+]",O5,Uncertain,M62,,,"propenoic acid, 3-(2-hydroxyphenyl)-",['manual_inconsistent'],1,Coumarinic acid,serjeant,,A,, -serjeant4536,O=C(O)/C=C/c1ccc(O)cc1,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",pKa1,4.64,25,,"O5, R4",Approximate,N34,,,"propenoic acid, 3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,p-Coumaric acid,serjeant,,A,, -serjeant4536,O=C(O)/C=C/c1ccc(O)cc1,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",pKa2,9.45,25,,"O5, R4",Approximate,N34,,,"propenoic acid, 3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,p-Coumaric acid,serjeant,,A,, -serjeant4538,O=C(O)Cc1ccccc(O)c1=O,"InChI=1S/C9H8O4/c10-7-4-2-1-3-6(9(7)13)5-8(11)12/h1-4H,5H2,(H,10,13)(H,11,12)",pKa1,4.52,25,C=0.001,E3bg,Approximate,T5,,,"acetic acid, (6-hydroxy-7-oxo-1,3,5-cycloheptatrien-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4538,O=C(O)Cc1ccccc(O)c1=O,"InChI=1S/C9H8O4/c10-7-4-2-1-3-6(9(7)13)5-8(11)12/h1-4H,5H2,(H,10,13)(H,11,12)",pKa2,8.77,25,C=0.001,E3bg,Approximate,T5,,,"acetic acid, (6-hydroxy-7-oxo-1,3,5-cycloheptatrien-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4539,Cc1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)",pKa1,3.04,30,"I=0.1 (KCl), concentration constants","E3bg, R3d",Approximate,N6,,,"1,2-Benzenedicarboxylic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4539,Cc1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)",pKa2,5.26,30,"I=0.1 (KCl), concentration constants","E3bg, R3d",Approximate,N6,,,"1,2-Benzenedicarboxylic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4540,CC(=O)Oc1ccccc1C(=O)O,"InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)",pKa1,3.38,25,"I=1.0(KCl), mixed constant",O5,Approximate,S4,,,"benzoic acid, 2-acetoxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Aspirin,serjeant,,A,, -serjeant4541,CC(=O)Oc1ccc(C(=O)O)cc1,"InChI=1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)",pKa1,3.92,25,"I=1.0(KCl), mixed constant",O5,Approximate,S4,,,"benzoic acid, 4-acetoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4542,O=C(O)c1ccc2c(c1)OCCO2,"InChI=1S/C9H8O4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H,10,11)",pKa1,4.35,25,"C=0.003, 5% ethanol",E3bg,Uncertain,B190,,,"benzoic acid, 3,4-ethylenedioxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,5% ethanol -serjeant4543,O=C(O)C1=C(C(=O)O)C2C=CC1C2,"InChI=1S/C9H8O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-5H,3H2,(H,10,11)(H,12,13)",pKa1,1.32,25,C=0.05-0.09,E3bg,Approximate,M11,,,"Bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4543,O=C(O)C1=C(C(=O)O)C2C=CC1C2,"InChI=1S/C9H8O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-5H,3H2,(H,10,11)(H,12,13)",pKa2,7.77,25,C=0.005-0.009,E3bg,Approximate,M11,,,"Bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant4544,Cc1cccc(=O)c(O)c1C(=O)O,"InChI=1S/C9H8O4/c1-5-3-2-4-6(10)8(11)7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)",pKa1,2.48,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,"G53, G54",,,"1,4,6-Cycloheptatriene-1-carboxylic acid, 2-hydroxy-7-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4544,Cc1cccc(=O)c(O)c1C(=O)O,"InChI=1S/C9H8O4/c1-5-3-2-4-6(10)8(11)7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)",pKa2,7.45,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,"G53, G54",,,"1,4,6-Cycloheptatriene-1-carboxylic acid, 2-hydroxy-7-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4545,Cc1cccc(O)c(=O)c1C(=O)O,"InChI=1S/C9H8O4/c1-5-3-2-4-6(10)8(11)7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)",pKa1,3.15,25,C=0.001,E3bg,Approximate,T5,,,"1,3,5-Cycloheptatriene-1-carboxylic acid, 6-hydroxy-2-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4545,Cc1cccc(O)c(=O)c1C(=O)O,"InChI=1S/C9H8O4/c1-5-3-2-4-6(10)8(11)7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)",pKa2,8.29,25,C=0.001,E3bg,Approximate,T5,,,"1,3,5-Cycloheptatriene-1-carboxylic acid, 6-hydroxy-2-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4546,O=C(O)C(C(=O)O)c1ccccc1,"InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)",pKa1,2.52,25,,E3bg,Approximate,G23,,,"propanedioic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4546,O=C(O)C(C(=O)O)c1ccccc1,"InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)",pKa2,5.59,25,,E3bg,Approximate,G23,,,"propanedioic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4546,O=C(O)C(C(=O)O)c1ccccc1,"InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)",pKa1,3.02,25,,E3bg,Approximate,G23,,,"propanedioic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant4546,O=C(O)C(C(=O)O)c1ccccc1,"InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)",pKa2,5.96,25,,E3bg,Approximate,G23,,,"propanedioic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant4547a,OC1=C(C=CC(=C1)O)\C=C/C(=O)O,"InChI=1S/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-",pKa1,4.1,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"3-(2,4-dihydroxyphenyl) Propenoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4548a,OC1=C(C=C(C=C1)O)\C=C/C(=O)O,"InChI=1S/C9H8O4/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-1-",pKa1,3.69,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"3-(2,5-dihydroxyphenyl) Propenoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4549,O=C(O)C=Cc1ccc(O)c(O)c1,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)",pKa1,4.62,25,I=0.05(KNO3),E3bg,Approximate,T39,,,"propenoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4549,O=C(O)C=Cc1ccc(O)c(O)c1,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)",pKa2,9.07,25,I=0.05(KNO3),E3bg,Approximate,T39,,,"propenoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4549,O=C(O)C=Cc1ccc(O)c(O)c1,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)",pKa1,4.49,25,I=0.05(KNO3),E3bg,Approximate,T39,,,"propenoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant4549,O=C(O)C=Cc1ccc(O)c(O)c1,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)",pKa2,8.76,25,I=0.05(KNO3),E3bg,Approximate,T39,,,"propenoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant4550,O=C(O)COc1ccccc1C(=O)O,"InChI=1S/C9H8O5/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)",pKa1,2.51,25,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S133,,,"acetic acid, 2-(2-carboxyphenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4550,O=C(O)COc1ccccc1C(=O)O,"InChI=1S/C9H8O5/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)",pKa2,4.36,25,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S133,,,"acetic acid, 2-(2-carboxyphenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4551,O=C(O)COC(=O)c1ccc(O)cc1,"InChI=1S/C9H8O5/c10-7-3-1-6(2-4-7)9(13)14-5-8(11)12/h1-4,10H,5H2,(H,11,12)",pKa1,3.14,,,E,,C74,,,"acetic acid, 4-hydroxybenzoyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4552,COc1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C9H8O5/c1-14-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)",pKa1,2.67,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid 4-methoxy-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant4552,COc1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C9H8O5/c1-14-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)",pKa2,5.16,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid 4-methoxy-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant4553,CCOC(=O)c1cc(=O)cc(C(=O)O)o1,"InChI=1S/C9H8O6/c1-2-14-9(13)7-4-5(10)3-6(15-7)8(11)12/h3-4H,2H2,1H3,(H,11,12)",pKa1,1.28,25,,C1,Approximate,S10,,,"4H-Pyran-2-carboxylic acid, 6-ethoxycarbonyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4554,Cc1c[nH]c2ccccc12,"InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3",pKa1,16.6,25,"In aq. KOH, H_ scale",O7,Very uncertain,Y3,,,"indole, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Skatole,serjeant,,A,,KOH -serjeant4555,C=CCc1ccccc1O,"InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2",pKa1,10.29,25,,O5,Approximate,O7,,,"phenol, 2-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4556,C=CCc1ccc(O)cc1,"InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2",pKa1,10.23,25,C=0.0003,O5,Approximate,B120,,,"phenol, 4-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4557b,C(=C\C)/C1=CC=C(C=C1)O,"InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2-7,10H,1H3/b3-2+",pKa1,9.82,25,"C=0.0003 -Decomposition reported","O5, R4",Approximate,L49,,,"phenol, 4-(1-propenyl)-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4557,CC=Cc1ccc(O)cc1,"InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2-7,10H,1H3",pKa1,9.8,25,"C=0.0003 -Decomposition reported",O5,Uncertain,B120,,,"phenol, 4-(1-propenyl)-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4558,Cc1ccc(CC(=O)O)cc1,"InChI=1S/C9H10O2/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,4.361,25,,"C2, R1a/R1b",Reliable,F18,,,"acetic acid, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4558,Cc1ccc(CC(=O)O)cc1,"InChI=1S/C9H10O2/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,4.147,25,P=1000 (bar),"C2, R1a/R1b",Reliable,F18,,,"acetic acid, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,1000 (bar),A,, -serjeant4558,Cc1ccc(CC(=O)O)cc1,"InChI=1S/C9H10O2/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.965,25,P=2000 (bar),"C2, R1a/R1b",Reliable,F18,,,"acetic acid, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,2000 (bar),A,, -serjeant4558,Cc1ccc(CC(=O)O)cc1,"InChI=1S/C9H10O2/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.808,25,P=3000 (bar),"C2, R1a/R1b",Reliable,F18,,,"acetic acid, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,3000 (bar),A,, -serjeant4559,CC(=O)c1cccc(C)c1O,"InChI=1S/C9H10O2/c1-6-4-3-5-8(7(2)10)9(6)11/h3-5,11H,1-2H3",pKa1,9.14,25,,E3bg,Approximate,F25,,,"acetophenone, 2-hydroxy-3-methyl-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4560,Cc1cc(C=O)cc(C)c1O,"InChI=1S/C9H10O2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-5,11H,1-2H3",pKa1,7.74,25,C=0.0017,E3bg,Approximate,F16,,,"benzaldehyde, 4-hydroxy-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4561,Cc1cccc(C(=O)O)c1C,"InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.716,25,I=0.004-0.007,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4561,Cc1cccc(C(=O)O)c1C,"InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.8,25,I=0.004-0.007,E3bg,Approximate,L76,,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4561,Cc1cccc(C(=O)O)c1C,"InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.667,15,I=0.004-0.007,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4561,Cc1cccc(C(=O)O)c1C,"InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.678,20,I=0.004-0.007,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4561,Cc1cccc(C(=O)O)c1C,"InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.743,30,I=0.004-0.007,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4561,Cc1cccc(C(=O)O)c1C,"InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.755,35,I=0.004-0.007,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4561,Cc1cccc(C(=O)O)c1C,"InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.79,40,I=0.004-0.007,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4562,Cc1ccc(C(=O)O)c(C)c1,"InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)",pKa1,4.219,25,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4562,Cc1ccc(C(=O)O)c(C)c1,"InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)",pKa1,4.3,25,I=0.008,E3bg,Approximate,L76,,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4562,Cc1ccc(C(=O)O)c(C)c1,"InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)",pKa1,4.159,15,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4562,Cc1ccc(C(=O)O)c(C)c1,"InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)",pKa1,4.178,20,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4562,Cc1ccc(C(=O)O)c(C)c1,"InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)",pKa1,4.249,30,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4562,Cc1ccc(C(=O)O)c(C)c1,"InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)",pKa1,4.27,35,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4562,Cc1ccc(C(=O)O)c(C)c1,"InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)",pKa1,4.288,40,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4563,Cc1ccc(C)c(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.001,25,I=0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4563,Cc1ccc(C)c(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.04,25,I=0.006,E3bg,Approximate,L76,,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4563,Cc1ccc(C)c(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.91,15,I=0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4563,Cc1ccc(C)c(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.952,20,I=0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4563,Cc1ccc(C)c(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.016,30,I=0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4563,Cc1ccc(C)c(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.039,35,I=0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4563,Cc1ccc(C)c(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.07,40,I=0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4564,Cc1cccc(C)c1C(=O)O,"InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.354,25,I=0.05,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4564,Cc1cccc(C)c1C(=O)O,"InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.26,25,I=0.05,E3bg,Approximate,L76,,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4564,Cc1cccc(C)c1C(=O)O,"InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.242,15,I=0.05,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4564,Cc1cccc(C)c1C(=O)O,"InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.293,20,I=0.05,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4564,Cc1cccc(C)c1C(=O)O,"InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.423,30,I=0.05,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4564,Cc1cccc(C)c1C(=O)O,"InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.451,35,I=0.05,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4564,Cc1cccc(C)c1C(=O)O,"InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.466,40,I=0.05,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4565,Cc1ccc(C(=O)O)cc1C,"InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)",pKa1,4.5,25,I=0.005,E3bg,Approximate,L76,,,"benzoic acid, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4566,Cc1cc(C)cc(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.298,25,I=0.06,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4566,Cc1cc(C)cc(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.39,25,I=0.06,E3bg,Approximate,L76,,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4566,Cc1cc(C)cc(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.295,15,I=0.06,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4566,Cc1cc(C)cc(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.3,20,I=0.06,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4566,Cc1cc(C)cc(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.31,30,I=0.06,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4566,Cc1cc(C)cc(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.304,35,I=0.06,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4566,Cc1cc(C)cc(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.307,40,I=0.06,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4567,CCCCC#CC#CC(=O)O,"InChI=1S/C9H10O2/c1-2-3-4-5-6-7-8-9(10)11/h2-4H2,1H3,(H,10,11)",pKa1,1.89,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2,4-Nonadiynoic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4568,CC(C(=O)O)c1ccccc1,"InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)",pKa1,4.3,25,,E3bg,Uncertain,C57,,,"propanoic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4569,O=C(O)CCc1ccccc1,"InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",pKa1,4.664,25,m=0.005-0.02,"E1cg, R4",Reliable,K30,,,"propanoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4569,O=C(O)CCc1ccccc1,"InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",pKa1,4.71,25,C=0.0008,E3bg,Approximate,T55,,,"propanoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4569,O=C(O)CCc1ccccc1,"InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",pKa1,4.67,25,C=0.0008,E3ag,Approximate,H48,Values in mixed solvents are also given,,"propanoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4569,O=C(O)CCc1ccccc1,"InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",pKa1,4.708,25,C=0.01,E3bg,Approximate,P12,Values in mixed solvents are also given,,"propanoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4570,COc1ccc(CC(=O)O)cc1,"InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,4.356,25,,"C2, R1a/b",Reliable,F18,,,"acetic acid, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4570,COc1ccc(CC(=O)O)cc1,"InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,4.146,25,P=1000 (bar),"C2, R1a/b",Reliable,F18,,,"acetic acid, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,1000 (bar),A,, -serjeant4570,COc1ccc(CC(=O)O)cc1,"InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.967,25,P=2000 (bar),"C2, R1a/b",Reliable,F18,,,"acetic acid, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,2000 (bar),A,, -serjeant4570,COc1ccc(CC(=O)O)cc1,"InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.811,25,P=3000 (bar),"C2, R1a/b",Reliable,F18,,,"acetic acid, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,3000 (bar),A,, -serjeant4571,COc1cccc(C(C)=O)c1O,"InChI=1S/C9H10O3/c1-6(10)7-4-3-5-8(12-2)9(7)11/h3-5,11H,1-2H3",pKa1,10,25,I=0.01,E3bg,Approximate,L48,,,"acetophenone, 2-hydroxy-3-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4572,COc1cc(C)cc(C=O)c1O,"InChI=1S/C9H10O3/c1-6-3-7(5-10)9(11)8(4-6)12-2/h3-5,11H,1-2H3",pKa1,8.04,25,I=0.01,E3bg,Approximate,L43,,,"benzaldehyde, 2-hydroxy-3-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4573,Cc1ccc(C)c(C(=O)O)c1O,"InChI=1S/C9H10O3/c1-5-3-4-6(2)8(10)7(5)9(11)12/h3-4,10H,1-2H3,(H,11,12)",pKa1,3.23,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,F35a,,,"benzoic acid, 2-hydroxy-3,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4573,Cc1ccc(C)c(C(=O)O)c1O,"InChI=1S/C9H10O3/c1-5-3-4-6(2)8(10)7(5)9(11)12/h3-4,10H,1-2H3,(H,11,12)",pKa2,12.32,25,"I=0.1(KCl), mixed constants",O5,Approximate,F35a,,,"benzoic acid, 2-hydroxy-3,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant4574,COc1c(C)cccc1C(=O)O,"InChI=1S/C9H10O3/c1-6-4-3-5-7(9(10)11)8(6)12-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.84,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-methoxy-3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4575,COc1cc(C)ccc1C(=O)O,"InChI=1S/C9H10O3/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.38,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant4576,COc1ccc(C)cc1C(=O)O,"InChI=1S/C9H10O3/c1-6-3-4-8(12-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.2,20,Calculated value,,Uncertain,P24,,,"benzoic acid, 2-methoxy-5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4577,COc1cccc(C)c1C(=O)O,"InChI=1S/C9H10O3/c1-6-4-3-5-7(12-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.46,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 2-methoxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4578,COc1cccc(C(=O)O)c1C,"InChI=1S/C9H10O3/c1-6-7(9(10)11)4-3-5-8(6)12-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.72,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-methoxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4579,COc1cc(C(=O)O)ccc1C,"InChI=1S/C9H10O3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.13,20,"C=0.001, 1% ethanol",E3bg,Approximate,P24,,,"benzoic acid, 3-methoxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol -serjeant4580,COc1ccc(C)c(C(=O)O)c1,"InChI=1S/C9H10O3/c1-6-3-4-7(12-2)5-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.84,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 5-methoxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4581,COc1ccc(C(=O)O)c(C)c1,"InChI=1S/C9H10O3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.54,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-methoxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4582,COc1ccc(C(=O)O)cc1C,"InChI=1S/C9H10O3/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.35,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P26",,,"benzoic acid, 4-methoxy-3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4583,CCOC(=O)c1ccccc1O,"InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3",pKa1,10.34,1,"C=0.002, I=0.1(KCl), mixed constant",O5,Approximate,H33,Thermodynamic quantities are derived from the results,,Ethyl 2-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4583,CCOC(=O)c1ccccc1O,"InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3",pKa1,9.92,25,"C=0.002, I=0.1(KCl), mixed constant",O5,Approximate,H33,Thermodynamic quantities are derived from the results,,Ethyl 2-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4583,CCOC(=O)c1ccccc1O,"InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3",pKa1,9.65,45,"C=0.002, I=0.1(KCl), mixed constant",O5,Approximate,H33,Thermodynamic quantities are derived from the results,,Ethyl 2-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4584,CCOC(=O)c1cccc(O)c1,"InChI=1S/C9H10O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3",pKa1,9.1,25,,O5,Approximate,C71,,,Ethyl 3-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4585,CCOC(=O)c1ccc(O)cc1,"InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3",pKa1,8.5,25,,O5,Approximate,C70,,,Ethyl 4-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4585,CCOC(=O)c1ccc(O)cc1,"InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3",pKa1,8.44,1,"C=0.002, I=0.1(KCl), mixed constant",O5,Approximate,H33,Thermodynamic quantities are derived from the results,,Ethyl 4-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4585,CCOC(=O)c1ccc(O)cc1,"InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3",pKa1,8.34,25,"C=0.002, I=0.1(KCl), mixed constant",O5,Approximate,H33,Thermodynamic quantities are derived from the results,,Ethyl 4-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4586,O=C(O)CCc1ccccc1O,"InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)",pKa1,4.75,25,C=0.01,E3bg,Approximate,B114,,,"propanoic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4587,O=C(O)CCOc1ccccc1,"InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",pKa1,4.32,25,C=0.01,E3bg,Approximate,B113,Values in mixed solvents are also given,,"propanoic acid, 3-phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4588,COc1ccccc1C(O)C(=O)O,"InChI=1S/C9H10O4/c1-13-7-5-3-2-4-6(7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)",pKa1,3.64,25,"C=0.01, mixed constant",E3bg,Approximate,K36,,,"acetic acid, 2-hydroxy-2-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4589,COc1ccc(C(O)C(=O)O)cc1,"InChI=1S/C9H10O4/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)",pKa1,3.42,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-hydroxy-2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4590,COc1cc(CC(=O)O)ccc1O,"InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)",pKa1,4.41,25,,C1,Approximate,N34,,,"acetic acid, 2-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Homovanillic acid,serjeant,,A,, -serjeant4590,COc1cc(CC(=O)O)ccc1O,"InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)",pKa2,10.53,25,,"O5, R4",Approximate,N34,,,"acetic acid, 2-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Homovanillic acid,serjeant,,A,, -serjeant4591,CCOc1ccc(C(=O)O)c(O)c1,"InChI=1S/C9H10O4/c1-2-13-6-3-4-7(9(11)12)8(10)5-6/h3-5,10H,2H2,1H3,(H,11,12)",pKa1,3.2,25,"C=0.00016, I=0.01",O5,Approximate,D56,,,"benzoic acid, 4-ethoxy-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4592,COc1cccc(C(=O)O)c1OC,"InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.98,25,,E3bg,Approximate,S103,,,"benzoic acid, 2,3-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4592,COc1cccc(C(=O)O)c1OC,"InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.94,30,,E3bg,Approximate,S103,,,"benzoic acid, 2,3-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4592,COc1cccc(C(=O)O)c1OC,"InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.9,40,,E3bg,Approximate,S103,,,"benzoic acid, 2,3-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4592,COc1cccc(C(=O)O)c1OC,"InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.86,50,,E3bg,Approximate,S103,,,"benzoic acid, 2,3-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4592,COc1cccc(C(=O)O)c1OC,"InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.86,60,,E3bg,Approximate,S103,,,"benzoic acid, 2,3-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4593,COc1ccc(C(=O)O)c(OC)c1,"InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.36,25,,E3bg,Approximate,S103,,,"benzoic acid, 2,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4593,COc1ccc(C(=O)O)c(OC)c1,"InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.32,30,,E3bg,Approximate,S103,,,"benzoic acid, 2,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4593,COc1ccc(C(=O)O)c(OC)c1,"InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.28,40,,E3bg,Approximate,S103,,,"benzoic acid, 2,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4593,COc1ccc(C(=O)O)c(OC)c1,"InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.26,50,,E3bg,Approximate,S103,,,"benzoic acid, 2,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4593,COc1ccc(C(=O)O)c(OC)c1,"InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.24,60,,E3bg,Approximate,S103,,,"benzoic acid, 2,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4594,COc1cccc(OC)c1C(=O)O,"InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.44,25,C=0.01,E3bg,Approximate,D17,,,"benzoic acid, 2,6-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4595,COc1ccc(C(=O)O)cc1OC,"InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.36,25,"C=0.003, 5% ethanol",E3bg,Uncertain,S104,,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,5% ethanol -serjeant4595,COc1ccc(C(=O)O)cc1OC,"InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.43,25,"C=0.003, 5% ethanol",E3bg,Uncertain,B190,,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,5% ethanol -serjeant4595,COc1ccc(C(=O)O)cc1OC,"InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.34,30,"C=0.003, 5% ethanol",E3bg,Uncertain,S104,,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,5% ethanol -serjeant4595,COc1ccc(C(=O)O)cc1OC,"InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.3,40,"C=0.003, 5% ethanol",E3bg,Uncertain,S104,,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,5% ethanol -serjeant4595,COc1ccc(C(=O)O)cc1OC,"InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.28,50,"C=0.003, 5% ethanol",E3bg,Uncertain,S104,,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,5% ethanol -serjeant4595,COc1ccc(C(=O)O)cc1OC,"InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.25,60,"C=0.003, 5% ethanol",E3bg,Uncertain,S104,,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,5% ethanol -serjeant4596,COc1cc(OC)cc(C(=O)O)c1,"InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.97,25,,E3bg,Uncertain,S104,,,"benzoic acid, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4596,COc1cc(OC)cc(C(=O)O)c1,"InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.95,30,,E3bg,Uncertain,S104,,,"benzoic acid, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4596,COc1cc(OC)cc(C(=O)O)c1,"InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.92,40,,E3bg,Uncertain,S104,,,"benzoic acid, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4596,COc1cc(OC)cc(C(=O)O)c1,"InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.9,50,,E3bg,Uncertain,S104,,,"benzoic acid, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4596,COc1cc(OC)cc(C(=O)O)c1,"InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.87,60,,E3bg,Uncertain,S104,,,"benzoic acid, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4597,O=C(O)C1=C(C(=O)O)C2CCC1C2,"InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-5H,1-3H2,(H,10,11)(H,12,13)",pKa1,1.32,25,C=0.05-0.09,E3bg,Approximate,M11,,,"Bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4597,O=C(O)C1=C(C(=O)O)C2CCC1C2,"InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-5H,1-3H2,(H,10,11)(H,12,13)",pKa2,8,25,C=0.005-0.009,E3bg,Approximate,M11,,,"Bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4598a,O=C(O)C1C2C=CC(C2)C1C(=O)O,"InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)",pKa1(endo cis),4.2,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4598a,O=C(O)C1C2C=CC(C2)C1C(=O)O,"InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)",pKa2(endo cis),7.1,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4598b,O=C(O)C1C2C=CC(C2)C1C(=O)O,"InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)",pKa1,3.97,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant4598b,O=C(O)C1C2C=CC(C2)C1C(=O)O,"InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)",pKa2,5.65,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant4599,CCOC(=O)c1ccc(O)c(O)c1,"InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3",pKa1,8.08,,,E and O,,H15,,,"Ethyl 3,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4599,CCOC(=O)c1ccc(O)c(O)c1,"InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3",pKa2,11.65,,,E and O,,H15,,,"Ethyl 3,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4600,COC(=O)c1cccc(OC)c1O,"InChI=1S/C9H10O4/c1-12-7-5-3-4-6(8(7)10)9(11)13-2/h3-5,10H,1-2H3",pKa1,10.3,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,Methyl 2-hydroxy-3-methoxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4601,COC(=O)c1ccc(OC)cc1O,"InChI=1S/C9H10O4/c1-12-6-3-4-7(8(10)5-6)9(11)13-2/h3-5,10H,1-2H3",pKa1,9.85,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,Methyl 2-hydroxy-4-methoxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4602,COC(=O)c1ccc(OC)c(O)c1,"InChI=1S/C9H10O4/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5,10H,1-2H3",pKa1,9.21,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,Methyl 3-hydroxy-4-methoxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4603,COC(=O)c1ccc(O)c(OC)c1,"InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3",pKa1,8.3,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,Methyl 4-hydroxy-3-methoxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4604,O=C(O)CCc1ccc(O)c(O)c1,"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)",pKa1,4.56,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,,,"propanoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4604,O=C(O)CCc1ccc(O)c(O)c1,"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)",pKa2,9.36,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,,,"propanoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4604,O=C(O)CCc1ccc(O)c(O)c1,"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)",pKa3,11.6,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Uncertain,A80,,,"propanoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,30 (assumed), -serjeant4605,COc1cc(C(=O)O)cc(OC)c1O,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",pKa1,4.34,25,,O5,Approximate,N35,,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Syringic acid,serjeant,,A,, -serjeant4605,COc1cc(C(=O)O)cc(OC)c1O,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",pKa2,9.49,25,,O5,Approximate,N35,,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Syringic acid,serjeant,,A,, -serjeant4605,COc1cc(C(=O)O)cc(OC)c1O,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",pKa1,4.34,25,,E3bg,Uncertain,S104,,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Syringic acid,serjeant,,A,, -serjeant4605,COc1cc(C(=O)O)cc(OC)c1O,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",pKa1,4.28,35,,E3bg,Uncertain,S104,,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Syringic acid,serjeant,,A,, -serjeant4605,COc1cc(C(=O)O)cc(OC)c1O,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",pKa1,4.25,45,,E3bg,Uncertain,S104,,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Syringic acid,serjeant,,A,, -serjeant4605,COc1cc(C(=O)O)cc(OC)c1O,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",pKa1,4.32,55,,E3bg,Uncertain,S104,,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Syringic acid,serjeant,,A,, -serjeant4605,COc1cc(C(=O)O)cc(OC)c1O,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",pKa1,4.38,65,,E3bg,Uncertain,S104,,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Syringic acid,serjeant,,A,, -serjeant4608,CC(C)c1ccccc1O,"InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3",pKa1,10.47,20,"I=0.1(KCl), mixed constant",E3bg,Approximate,D31,,,"phenol, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4608,CC(C)c1ccccc1O,"InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3",pKa1,10.49,20,"I=0.1(KCl), mixed constant",O5,Approximate,D31,,,"phenol, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4608,CC(C)c1ccccc1O,"InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3",pKa1,10.31,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4608,CC(C)c1ccccc1O,"InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3",pKa1,10.34,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4609,CC(C)c1cccc(O)c1,"InChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3",pKa1,10.16,20,Extrapolated value,,Uncertain,D30,,,"phenol, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4610,CC(C)c1ccc(O)cc1,"InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3",pKa1,10.24,25,C=0.005,E3bg,Approximate,D31,,,"phenol, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4610,CC(C)c1ccc(O)cc1,"InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3",pKa1,10.26,25,C=0.005,O5,Approximate,D31,,,"phenol, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant4610,CC(C)c1ccc(O)cc1,"InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3",pKa1,10.04,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4611,CCCc1ccccc1O,"InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3",pKa1,10.47,25,Extrapolated value,O5,Approximate,O7,,,"phenol, 2-propyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4611,CCCc1ccccc1O,"InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3",pKa1,10.58,20,Extrapolated value,,Uncertain,D30,,,"phenol, 2-propyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4612,CCCc1ccc(O)cc1,"InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3",pKa1,10.34,20,Extrapolated value,,Uncertain,D30,,,"phenol, 4-propyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4613,Cc1cc(C)c(C)c(O)c1,"InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3",pKa1,10.67,25,,O5,Approximate,K40,,,"phenol, 2,3,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4613,Cc1cc(C)c(C)c(O)c1,"InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3",pKa1,10.71,20,,O5,Approximate,D30,,,"phenol, 2,3,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4613,Cc1cc(C)c(C)c(O)c1,"InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3",pKa1,10.69,20,,"O5, R4",,R22,,,"phenol, 2,3,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4614,Cc1cc(C)c(O)cc1C,"InChI=1S/C9H12O/c1-6-4-8(3)9(10)5-7(6)2/h4-5,10H,1-3H3",pKa1,10.57,25,600,O5,Approximate,K40,,,"phenol, 2,4,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4615,Cc1cc(C)c(O)c(C)c1,"InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3",pKa1,10.86,25,C=0.0038,E3bg,Approximate,F16,,,"phenol, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4615,Cc1cc(C)c(O)c(C)c1,"InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3",pKa1,10.89,25,C=0.0038,O5,Approximate,K40,,,"phenol, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4615,Cc1cc(C)c(O)c(C)c1,"InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3",pKa1,10.99,20,C=0.0038,"O5, R4",,R22,,,"phenol, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4616,Cc1cc(O)cc(C)c1C,"InChI=1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3",pKa1,10.25,25,,O5,Approximate,K40,,,"phenol, 3,4,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4616,Cc1cc(O)cc(C)c1C,"InChI=1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3",pKa1,10.51,20,,O5,Approximate,D30,,,"phenol, 3,4,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4617,COc1cc(C)c(O)c(C)c1,"InChI=1S/C9H12O2/c1-6-4-8(11-3)5-7(2)9(6)10/h4-5,10H,1-3H3",pKa1,10.84,25,C=0.0043,E3bg,Approximate,F16,,,"phenol, 4-methoxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4620,O=C(O)C12CCC(C(=O)O)(CC1)C2,"InChI=1S/C9H12O4/c10-6(11)8-1-2-9(5-8,4-3-8)7(12)13/h1-5H2,(H,10,11)(H,12,13)",pKa1,4.197,25,,"E3bg, R3d",Approximate,W29,Values in mixed solvents are also given,,"Bicyclo[2.2.1]heptane-1,4-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4620,O=C(O)C12CCC(C(=O)O)(CC1)C2,"InChI=1S/C9H12O4/c10-6(11)8-1-2-9(5-8,4-3-8)7(12)13/h1-5H2,(H,10,11)(H,12,13)",pKa2,5.284,25,,"E3bg, R3d",Approximate,W29,Values in mixed solvents are also given,,"Bicyclo[2.2.1]heptane-1,4-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4621a,O=C(O)C1C2CCC(C2)C1C(=O)O,"InChI=1S/C9H12O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-7H,1-3H2,(H,10,11)(H,12,13)",pKa1(endo cis),3.98,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4621a,O=C(O)C1C2CCC(C2)C1C(=O)O,"InChI=1S/C9H12O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-7H,1-3H2,(H,10,11)(H,12,13)",pKa2(endo cis),7.4,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4621b,O=C(O)C1C2CCC(C2)C1C(=O)O,"InChI=1S/C9H12O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-7H,1-3H2,(H,10,11)(H,12,13)",pKa1,4.02,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), -serjeant4621b,O=C(O)C1C2CCC(C2)C1C(=O)O,"InChI=1S/C9H12O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-7H,1-3H2,(H,10,11)(H,12,13)",pKa2,5.75,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), -serjeant4623,OCc1cc(CO)c(O)c(CO)c1,"InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2",pKa1,9.45,25,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4623,OCc1cc(CO)c(O)c(CO)c1,"InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2",pKa1,9.51,20,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4623,OCc1cc(CO)c(O)c(CO)c1,"InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2",pKa1,9.39,30,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4623,OCc1cc(CO)c(O)c(CO)c1,"InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2",pKa1,9.34,35,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4623,OCc1cc(CO)c(O)c(CO)c1,"InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2",pKa1,9.29,40,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4623,OCc1cc(CO)c(O)c(CO)c1,"InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2",pKa1,9.24,45,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4623,OCc1cc(CO)c(O)c(CO)c1,"InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2",pKa1,9.19,50,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4623,OCc1cc(CO)c(O)c(CO)c1,"InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2",pKa1,9.15,55,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4623,OCc1cc(CO)c(O)c(CO)c1,"InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2",pKa1,9.1,60,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4625,CC(C)c1ccccc1S,"InChI=1S/C9H12S/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3",pKa1,7.02,35,,O5,Approximate,F13,,,"benzenethiol, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4626,O=C(O)C12CCC(CC1)CC2,"InChI=1S/C9H14O2/c10-8(11)9-4-1-7(2-5-9)3-6-9/h7H,1-6H2,(H,10,11)",pKa1,5.084,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,Bicyclo[2.2.2]octane-1-carboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4627,O=C(O)CCCC1CCCC1=O,"InChI=1S/C9H14O3/c10-8-5-1-3-7(8)4-2-6-9(11)12/h7H,1-6H2,(H,11,12)",pKa1,4.86,20,C=0.001-0.002,E3bg,Approximate,I4,,,"butanoic acid, 4-(2-oxocyclopentyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4628,CC(=O)C1CC(C(=O)O)C1(C)C,"InChI=1S/C9H14O3/c1-5(10)6-4-7(8(11)12)9(6,2)3/h6-7H,4H2,1-3H3,(H,11,12)",pKa1,4.63,25,C=0.001,E3bg,Uncertain,H52,,,"cyclobutanecarboxylic acid, 3-acetyl-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,Pinononic acid,serjeant,,A,25-30, -serjeant4629,CCOC(=O)C1CCCCC1=O,"InChI=1S/C9H14O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7H,2-6H2,1H3",pKa1,10.94,25,I=0.2(KCl),E3bg,Uncertain,B57,,,Ethyl 2-oxo-cyclohexanecarboxylate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4630,CC1(C)C(CC(=O)O)CC1C(=O)O,"InChI=1S/C9H14O4/c1-9(2)5(4-7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)",pKa1(dL),4.48,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"acetic acid, 2-(3-carboxy-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Pinic acid,serjeant,,A,25-30, -serjeant4630,CC1(C)C(CC(=O)O)CC1C(=O)O,"InChI=1S/C9H14O4/c1-9(2)5(4-7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)",pKa2(dL),5.47,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"acetic acid, 2-(3-carboxy-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Pinic acid,serjeant,,A,25-30, -serjeant4630,CC1(C)C(CC(=O)O)CC1C(=O)O,"InChI=1S/C9H14O4/c1-9(2)5(4-7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)",pKa1(d[-]),4.48,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"acetic acid, 2-(3-carboxy-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Pinic acid,serjeant,,A,25-30 (assumed), -serjeant4630,CC1(C)C(CC(=O)O)CC1C(=O)O,"InChI=1S/C9H14O4/c1-9(2)5(4-7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)",pKa2(d[-]),5.48,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"acetic acid, 2-(3-carboxy-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Pinic acid,serjeant,,A,25-30 (assumed), -serjeant4631a,[C@@H]1([C@H](CCCCC1)C(=O)O)C(=O)O,"InChI=1S/C9H14O4/c10-8(11)6-4-2-1-3-5-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)/t6-,7+",pKa1,3.87,25,"C=0.0005, mixed constants",E3bg,Approximate,S68,,,"1,2-Cycloheptanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4631a,[C@@H]1([C@H](CCCCC1)C(=O)O)C(=O)O,"InChI=1S/C9H14O4/c10-8(11)6-4-2-1-3-5-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)/t6-,7+",pKa2,7.6,25,"C=0.0005, mixed constants",E3bg,Approximate,S68,,,"1,2-Cycloheptanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4631b,[C@@H]1([C@@H](CCCCC1)C(=O)O)C(=O)O,"InChI=1S/C9H14O4/c10-8(11)6-4-2-1-3-5-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)/t6-,7-/m1/s1",pKa1,4.3,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cycloheptanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4631b,[C@@H]1([C@@H](CCCCC1)C(=O)O)C(=O)O,"InChI=1S/C9H14O4/c10-8(11)6-4-2-1-3-5-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)/t6-,7-/m1/s1",pKa2,6.18,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cycloheptanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4632b,COC(=O)[C@@H]1CC[C@H](CC1)C(=O)O,"InChI=1S/C9H14O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7-",pKa1,4.66,25,C=0.01,E3bg,Approximate,S69,Values in mixed solvents are also given,,"cyclohexanecarboxylic acid, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4633a,C(C)[C@@]1([C@](C1)(C(=O)O)CC)C(=O)O,"InChI=1S/C9H14O4/c1-3-8(6(10)11)5-9(8,4-2)7(12)13/h3-5H2,1-2H3,(H,10,11)(H,12,13)/t8-,9+",pKa1,4.16,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1,2-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4633a,C(C)[C@@]1([C@](C1)(C(=O)O)CC)C(=O)O,"InChI=1S/C9H14O4/c1-3-8(6(10)11)5-9(8,4-2)7(12)13/h3-5H2,1-2H3,(H,10,11)(H,12,13)/t8-,9+",pKa2,6.58,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1,2-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4633b,C(C)[C@@]1([C@@](C1)(C(=O)O)CC)C(=O)O,"InChI=1S/C9H14O4/c1-3-8(6(10)11)5-9(8,4-2)7(12)13/h3-5H2,1-2H3,(H,10,11)(H,12,13)/t8-,9-/m0/s1",pKa1,3.53,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1,2-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4633b,C(C)[C@@]1([C@@](C1)(C(=O)O)CC)C(=O)O,"InChI=1S/C9H14O4/c1-3-8(6(10)11)5-9(8,4-2)7(12)13/h3-5H2,1-2H3,(H,10,11)(H,12,13)/t8-,9-/m0/s1",pKa2,5.03,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1,2-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4634,CCOC(=O)C(=O)C(C)C(=O)OCC,"InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3",pKa1,7.03,,,E3d,,R51,,,Diethyl 2-methyl-3-oxobutanedioate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4635,O=C(O)C(O)(C(=O)O)C1CCCCC1,"InChI=1S/C9H14O5/c10-7(11)9(14,8(12)13)6-4-2-1-3-5-6/h6,14H,1-5H2,(H,10,11)(H,12,13)",pKa1,2.62,,,,,G37,,,"propanedioic acid, 2-cyclohexyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4635,O=C(O)C(O)(C(=O)O)C1CCCCC1,"InChI=1S/C9H14O5/c10-7(11)9(14,8(12)13)6-4-2-1-3-5-6/h6,14H,1-5H2,(H,10,11)(H,12,13)",pKa2,4.78,,,,,G37,,,"propanedioic acid, 2-cyclohexyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4636,CCC(C)(C)C(=O)CC(C)=O,"InChI=1S/C9H16O2/c1-5-9(3,4)8(11)6-7(2)10/h5-6H2,1-4H3",pKa1(mixed),9.26,25,"C=0.00005, 0.5-1.0% ethanol -Mixed pK for keto-enol mixture",O5,Approximate,C5,,,"2,4-Heptanedione, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,"0.5-1.0% ethanol -Mixed" -serjeant4636,CCC(C)(C)C(=O)CC(C)=O,"InChI=1S/C9H16O2/c1-5-9(3,4)8(11)6-7(2)10/h5-6H2,1-4H3",pKa1(enol),8.85,25,Calculated from absorbance data,O5,Uncertain,C5,,,"2,4-Heptanedione, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4636,CCC(C)(C)C(=O)CC(C)=O,"InChI=1S/C9H16O2/c1-5-9(3,4)8(11)6-7(2)10/h5-6H2,1-4H3",pKa1(keto),9.05,25,Calculated from absorbance data,O5,Uncertain,C5,,,"2,4-Heptanedione, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4637,CC(C)C(=O)CC(=O)C(C)C,"InChI=1S/C9H16O2/c1-6(2)8(10)5-9(11)7(3)4/h6-7H,5H2,1-4H3",pKa1,9.82,20,"C=0.00002, I=0.11(NaClO4)",O5,Approximate,K49,,,"3,5-Heptanedione, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4637,CC(C)C(=O)CC(=O)C(C)C,"InChI=1S/C9H16O2/c1-6(2)8(10)5-9(11)7(3)4/h6-7H,5H2,1-4H3",pKa1,9.86,20,C=0.01,E3bg/O5,Approximate,R52,,,"3,5-Heptanedione, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4638,CCCCCC(=O)CC(C)=O,"InChI=1S/C9H16O2/c1-3-4-5-6-9(11)7-8(2)10/h3-7H2,1-2H3",pKa1,9.2,20,C=0.01,E3bg/O5,Approximate,R52,,,"2,4-Nonanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4639,CCOC(=O)C(CC)(CC)C(=O)O,"InChI=1S/C9H16O4/c1-4-9(5-2,7(10)11)8(12)13-6-3/h4-6H2,1-3H3,(H,10,11)",pKa1,3.44,7,Mixed constant,E3bg,Uncertain,L33,,,"butanoic acid, 2-ethoxycarbonyl-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4639,CCOC(=O)C(CC)(CC)C(=O)O,"InChI=1S/C9H16O4/c1-4-9(5-2,7(10)11)8(12)13-6-3/h4-6H2,1-3H3,(H,10,11)",pKa1,3.54,25,Mixed constant,E3bg,Uncertain,L33,,,"butanoic acid, 2-ethoxycarbonyl-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4639,CCOC(=O)C(CC)(CC)C(=O)O,"InChI=1S/C9H16O4/c1-4-9(5-2,7(10)11)8(12)13-6-3/h4-6H2,1-3H3,(H,10,11)",pKa1,3.64,37,Mixed constant,E3bg,Uncertain,L33,,,"butanoic acid, 2-ethoxycarbonyl-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4639,CCOC(=O)C(CC)(CC)C(=O)O,"InChI=1S/C9H16O4/c1-4-9(5-2,7(10)11)8(12)13-6-3/h4-6H2,1-3H3,(H,10,11)",pKa1,3.7,25,Mixed constant,E3bg,Approximate,G23,,,"butanoic acid, 2-ethoxycarbonyl-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4639,CCOC(=O)C(CC)(CC)C(=O)O,"InChI=1S/C9H16O4/c1-4-9(5-2,7(10)11)8(12)13-6-3/h4-6H2,1-3H3,(H,10,11)",pKa1,4.13,25,Mixed constant,E3bg,Approximate,G23,,,"butanoic acid, 2-ethoxycarbonyl-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,D2O -serjeant4640,COC(=O)C(C)(C)C(C)(C)C(=O)O,"InChI=1S/C9H16O4/c1-8(2,6(10)11)9(3,4)7(12)13-5/h1-5H3,(H,10,11)",pKa1,4.98,25,,E3bg,Approximate,G22,,,"butanoic acid, 3-methoxycarbonyl-2,2,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4640,COC(=O)C(C)(C)C(C)(C)C(=O)O,"InChI=1S/C9H16O4/c1-8(2,6(10)11)9(3,4)7(12)13-5/h1-5H3,(H,10,11)",pKa1,5.48,25,,E3bg,Approximate,G22,,,"butanoic acid, 3-methoxycarbonyl-2,2,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O -serjeant4641,O=C(O)CCCCCCCC(=O)O,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",pKa1,4.55,20,C=0.005,"E3bg, R3a",Approximate,D43,,,Nonanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4641,O=C(O)CCCCCCCC(=O)O,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",pKa2,5.5,20,Values are also given in mixed solvents,"E3bg, R3a",Uncertain,D43,,,Nonanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), -serjeant4641,O=C(O)CCCCCCCC(=O)O,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",pKa1,4.56,25,I=0.1(KNO3),E3bg,,N32,,,Nonanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4641,O=C(O)CCCCCCCC(=O)O,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",pKa2,5.53,25,I=0.1(KNO3),E3bg,,N32,,,Nonanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4642,CCC(CC)(CC(=O)O)CC(=O)O,"InChI=1S/C9H16O4/c1-3-9(4-2,5-7(10)11)6-8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)",pKa1,3.67,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4642,CCC(CC)(CC(=O)O)CC(=O)O,"InChI=1S/C9H16O4/c1-3-9(4-2,5-7(10)11)6-8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)",pKa2,7.42,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4643,CC(C)C(C)(CC(=O)O)CC(=O)O,"InChI=1S/C9H16O4/c1-6(2)9(3,4-7(10)11)5-8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)",pKa1,3.78,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4643,CC(C)C(C)(CC(=O)O)CC(=O)O,"InChI=1S/C9H16O4/c1-6(2)9(3,4-7(10)11)5-8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)",pKa2,6.92,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4644,CCCCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C9H16O4/c1-3-5-6-9(4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)",pKa1,2.15,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,M77,,,2-butyl-2-ethyl- Propanedioic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4644,CCCCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C9H16O4/c1-3-5-6-9(4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)",pKa2,7.25,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,M77,,,2-butyl-2-ethyl- Propanedioic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa1,2.124,25,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa2,8.848,25,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa1,2.18,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa2,8.6,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa1,2.15,5,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa1,2.141,10,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa1,2.134,15,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa1,2.128,20,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa1,2.127,30,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa1,2.131,35,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa1,2.136,40,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa1,2.42,45,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa2,8.829,5,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa2,8.827,10,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa2,8.83,15,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa2,8.838,20,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa2,8.861,30,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4646,CCCC(CCC)(C(=O)O)C(=O)O,"InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)",pKa1,1.82,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,P78,,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4646,CCCC(CCC)(C(=O)O)C(=O)O,"InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)",pKa2,7.15,25,"I=0.1(KNO3) -pk2 is extrapolated value at C=0",E3bg,Approximate,P78,,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant4646,CCCC(CCC)(C(=O)O)C(=O)O,"InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)",pKa1,1.86,25,"C=0.001, I=0.1(NaClO4), mixed constants",E3bg,Approximate,O23,,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4646,CCCC(CCC)(C(=O)O)C(=O)O,"InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)",pKa2,7.18,25,"C=0.001, I=0.1(NaClO4), mixed constants",E3bg,Approximate,O23,,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4646,CCCC(CCC)(C(=O)O)C(=O)O,"InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)",pKa1,2.15,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4646,CCCC(CCC)(C(=O)O)C(=O)O,"InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)",pKa2,7.34,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4647,CCCCCCC(O)(C(=O)O)C(=O)O,"InChI=1S/C9H16O5/c1-2-3-4-5-6-9(14,7(10)11)8(12)13/h14H,2-6H2,1H3,(H,10,11)(H,12,13)",pKa1,2.66,,,,,G37,,,"propanedioic acid, 2-hexyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4647,CCCCCCC(O)(C(=O)O)C(=O)O,"InChI=1S/C9H16O5/c1-2-3-4-5-6-9(14,7(10)11)8(12)13/h14H,2-6H2,1H3,(H,10,11)(H,12,13)",pKa2,4.02,,,,,G37,,,"propanedioic acid, 2-hexyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4648,O=C1c2ccccc2C(=O)C1[N+](=O)[O-],"InChI=1S/C9H5NO4/c11-8-5-3-1-2-4-6(5)9(12)7(8)10(13)14/h1-4,7H",pKa1,1.7,18,Mixed constant,O5 or E3d,Uncertain,W25,,,"1,3-Indandione, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,18+2, -serjeant4649,O=Nc1ccc(O)c2ncccc12,"InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H",pKaH1,2.26,25,,E & O,,A83,,,"8-Quinolinol, 5-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant4649,O=Nc1ccc(O)c2ncccc12,"InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H",pKa1,7.6,25,,E & O,,A83,,,"8-Quinolinol, 5-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4650,O=C(O)c1cnc2ccccc2n1,"InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)",pKa1,2.875,25,"C=0.005, mixed constant",E3bg,Approximate,G52,,,2-Quinoxalinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4650,O=C(O)c1cnc2ccccc2n1,"InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)",pKa1,2.8,25,"C=0.01, I=0.1(NaClO4), mixed constant",E3bg,Approximate,D61,,,2-Quinoxalinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4650,O=C(O)c1cnc2ccccc2n1,"InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)",pKa1,2.76,25,"C=0.01, I=0.1(NaClO4), mixed constant",SOL,Uncertain,D61,,,2-Quinoxalinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4651,O=C(O)c1cccc2nccnc12,"InChI=1S/C9H6N2O2/c12-9(13)6-2-1-3-7-8(6)11-5-4-10-7/h1-5H,(H,12,13)",pKa1,4.026,25,"C=0.005, Value in mixed constant mixed solvent is also given",E3bg,Approximate,G52,,,5-Quinoxalinecarboxylic acid,['manual_inconsistent'],1,,serjeant,,A,, -serjeant4652,O=C(O)c1ccc2nccnc2c1,"InChI=1S/C9H6N2O2/c12-9(13)6-1-2-7-8(5-6)11-4-3-10-7/h1-5H,(H,12,13)",pKa1,3.64,25,"C=0.005, mixed constant",E3bg,Approximate,G52,,,6-Quinoxalinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4653,O=C(O)c1nc2ccccc2nc1O,"InChI=1S/C9H6N2O3/c12-8-7(9(13)14)10-5-3-1-2-4-6(5)11-8/h1-4H,(H,11,12)(H,13,14)",pKa1,2.58,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,"2-Quinoxalinecarboxylic acid, 3-hydroxy-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4653,O=C(O)c1nc2ccccc2nc1O,"InChI=1S/C9H6N2O3/c12-8-7(9(13)14)10-5-3-1-2-4-6(5)11-8/h1-4H,(H,11,12)(H,13,14)",pKa2,9.43,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,"2-Quinoxalinecarboxylic acid, 3-hydroxy-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4654,O=C(O)c1cc2cc([N+](=O)[O-])ccc2[nH]1,"InChI=1S/C9H6N2O4/c12-9(13)8-4-5-3-6(11(14)15)1-2-7(5)10-8/h1-4,10H,(H,12,13)",pKa1(NH),14.91,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"2-Indolecarboxylic acid, 5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,KOH -serjeant4655,O=C1CCc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c21,"InChI=1S/C9H6N2O6/c12-7-2-1-4-5(10(14)15)3-6(11(16)17)9(13)8(4)7/h3,13H,1-2H2",pKa1,1.94,25,I=0.1(NaClO4),O5,Approximate,M18,,,"1-Indanone, 7-hydroxy-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4656,O=Cc1c[nH]c2ccccc12,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",pKa1(NH),12.36,25,C=0.0001,O7,Uncertain,T21,,,3-Indolecarbaldehyde,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4656,O=Cc1c[nH]c2ccccc12,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",pKa1,12.36,25,"In aq. KOH, H_ scale -(Base value for scale)",O7,Uncertain,Y2,,,3-Indolecarbaldehyde,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,KOH -serjeant4657,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,4.91,25,"C=0.002, I=0.5",E3bg,Approximate,T57,,,8-Quinolinol,"['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxine,serjeant,,AH,, -serjeant4657,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.01,25,"C=0.002, I=0.5",E3bg,Approximate,T57,,,8-Quinolinol,"['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxine,serjeant,,A,, -serjeant4657,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,5,18,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,,,8-Quinolinol,"['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxine,serjeant,,AH,18+2, -serjeant4657,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.7,18,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,,,8-Quinolinol,"['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxine,serjeant,,A,18+2, -serjeant4657,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,5.1,not_stated,Mixed constants,O5,Uncertain,F4,,,8-Quinolinol,"['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxine,serjeant,,AH,, -serjeant4657,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.9,not_stated,Mixed constants,O5,Uncertain,F4,,,8-Quinolinol,"['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxine,serjeant,,A,, -serjeant4658,Cc1ccc(C(=O)C(F)(F)F)cc1,"InChI=1S/C9H7F3O/c1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5H,1H3",pKa1,10.15,25,"I=0.1 -pK of hydrate",O5,Approximate,S116,,,"acetophenone, α-α-α-trifluoro-4-methyl-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant4659,Cc1c(C#N)cccc1C(=O)O,"InChI=1S/C9H7NO2/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-4H,1H3,(H,11,12)",pKa1,3.16,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-cyano-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant4660,Cc1ccc(C#N)cc1C(=O)O,"InChI=1S/C9H7NO2/c1-6-2-3-7(5-10)4-8(6)9(11)12/h2-4H,1H3,(H,11,12)",pKa1,3.31,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-cyano-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant4661,Cc1cc(C#N)ccc1C(=O)O,"InChI=1S/C9H7NO2/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4H,1H3,(H,11,12)",pKa1,3.14,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol -serjeant4662,O=C(O)c1cc2ccccc2[nH]1,"InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)",pKa1(NH),17.13,25,"In aq. KOH, scale",O7,Uncertain,Y2,,,2-Indolecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,KOH -serjeant4663,O=C(O)c1c[nH]c2ccccc12,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",pKa1,3.87,25,"C=0.005, I=0.04-2.0",E3bg,Approximate,L74,,,3-Indolecarboxylic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4663,O=C(O)c1c[nH]c2ccccc12,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",pKa2(NH),15.59,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,3-Indolecarboxylic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,KOH -serjeant4664,O=C(O)c1ccc2[nH]ccc2c1,"InChI=1S/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12)",pKa1(NH),16.92,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,5-Indolecarboxylic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,KOH -serjeant4665,O=c1cc(-c2ccccc2)[nH]o1,"InChI=1S/C9H7NO2/c11-9-6-8(10-12-9)7-4-2-1-3-5-7/h1-6,10H",pKa1,4.01,20,,O5,Approximate,B110,,,"isoxazol-5(2H)-one, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4666,O=c1[nH]nc(-c2ccccc2)c(=O)[nH]1,"InChI=1S/C9H7N3O2/c13-8-7(11-12-9(14)10-8)6-4-2-1-3-5-6/h1-5H,(H2,10,12,13,14)",pKa1,7.31,25,Titrant N(Me)4 OH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5-(2H,4H)-dione, 6-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4667,O=C(O)c1cn(-c2ccccc2)nn1,"InChI=1S/C9H7N3O2/c13-9(14)8-6-12(11-10-8)7-4-2-1-3-5-7/h1-6H,(H,13,14)",pKa1,2.88,25,,E3bg,Uncertain,H13,,,"1,2,3-Triazole-4-carboxylic acid, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4668b,O=C(O)C=C(Cl)c1ccccc1,"InChI=1S/C9H7ClO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-6H,(H,11,12)",pKa1,3.55,25,C=0.01,E3bg,Approximate,L17,,,"propenoic acid, 3-chloro-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4668a,O=C(O)C=C(Cl)c1ccccc1,"InChI=1S/C9H7ClO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-6H,(H,11,12)",pKa1,3.57,25,C=0.01,E3bg,Approximate,L17,,,"propenoic acid, 3-chloro-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant4669b,BrC1=C(C=CC=C1)/C=C/C(=O)O,"InChI=1S/C9H7BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+",pKa1,4.23,25,C=0.01,E3bg,Approximate,B114,,,"propenoic acid, 3-(2-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4670b,FC1=C(C=CC=C1)/C=C/C(=O)O,"InChI=1S/C9H7FO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+",pKa1,4.28,25,C=0.01,E3bg,Approximate,B114,,,"propenoic acid, 3-(2-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4671,COc1ccc(C(=O)C(F)(F)F)cc1,"InChI=1S/C9H7F3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2-5H,1H3",pKa1,10.18,25,"I=0.1, -pK of hydrate",O5,Approximate,S116,,,"acetophenone, α,α,α-trifluoro-4-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4672,N#Cc1ccc(OCC(=O)O)cc1,"InChI=1S/C9H7NO3/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,6H2,(H,11,12)",pKa1,2.87,25,,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(4-cyanophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4673a,BrC=1C=CC(=C(C1)\C=C/C(=O)O)O,"InChI=1S/C9H7BrO3/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5,11H,(H,12,13)/b4-1-",pKa1,3.62,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"propenoic acid, 3-(5-bromo-2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4674,O=C(O)c1cccc(C=C[N+](=O)[O-])c1,"InChI=1S/C9H7NO4/c11-9(12)8-3-1-2-7(6-8)4-5-10(13)14/h1-6H,(H,11,12)",pKa1,3.87,25,"C=0.0006-0.0020, mixed constant",E3bg,Approximate,S115,,,"benzoic acid, 3-(2-nitrovinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4675,O=C(O)c1ccc(C=C[N+](=O)[O-])cc1,"InChI=1S/C9H7NO4/c11-9(12)8-3-1-7(2-4-8)5-6-10(13)14/h1-6H,(H,11,12)",pKa1,3.94,25,"C=0.0006, mixed constant",E3bg,Approximate,S115,,,"benzoic acid, 4-(2-nitrovinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4676,O=C1CCc2c([N+](=O)[O-])ccc(O)c21,"InChI=1S/C9H7NO4/c11-7-3-1-5-6(10(13)14)2-4-8(12)9(5)7/h2,4,12H,1,3H2",pKa1,5.27,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,M18,,,"1-Indanone, 7-hydroxy-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4677,O=C1CCc2ccc([N+](=O)[O-])c(O)c21,"InChI=1S/C9H7NO4/c11-7-4-2-5-1-3-6(10(13)14)9(12)8(5)7/h1,3,12H,2,4H2",pKa1,5.31,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,N18,,,"1-Indanone, 7-hydroxy-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4678,N#Cc1cccc(CC([N+](=O)[O-])[N+](=O)[O-])c1,"InChI=1S/C9H7N3O4/c10-6-8-3-1-2-7(4-8)5-9(11(13)14)12(15)16/h1-4,9H,5H2",pKa1,3.88,20,,O5,Approximate,T58a,,,"benzenecarbonitrile, 3-(2,2-dinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4679,O=C(O)COC(=O)c1ccc(Cl)cc1,"InChI=1S/C9H7ClO4/c10-7-3-1-6(2-4-7)9(13)14-5-8(11)12/h1-4H,5H2,(H,11,12)",pKa1,3,,,E,,C74,,,"acetic acid, 2-(4-chlorobenzoyloxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4680a,OC1=C(C=C(C=C1)[N+](=O)[O-])\C=C/C(=O)O,"InChI=1S/C9H7NO5/c11-8-3-2-7(10(14)15)5-6(8)1-4-9(12)13/h1-5,11H,(H,12,13)/b4-1-",pKa1,3.54,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"propenoic acid, 3-(2-hydroxy-5-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4681,O=C(O)COC(=O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C9H7NO6/c11-8(12)5-16-9(13)6-1-3-7(4-2-6)10(14)15/h1-4H,5H2,(H,11,12)",pKa1,2.93,,,E,,C74,,,"acetic acid, 2-(4-nitrobenzoyloxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4682,O=C1CCN(c2ccccc2)N1,"InChI=1S/C9H10N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)",pKa1,7.57,20,Extrapolated from values in ethanol-water,E3bg,Uncertain,T1,,,"2-Pyrazolin-3-one, 1-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, ethanol-water -serjeant4683,O=C1C=NN(c2ccccc2)C1,"InChI=1S/C9H8N2O/c12-9-6-10-11(7-9)8-4-2-1-3-5-8/h1-6H,7H2",pKa1,9.05,20,Extrapolated from values in ethanol water,E3bg,Uncertain,T1,,,"2-Pyrazolin-4-one, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, ethanol water -serjeant4684,O=C1CC=NN1c1ccccc1,"InChI=1S/C9H8N2O/c12-9-6-7-10-11(9)8-4-2-1-3-5-8/h1-5,7H,6H2",pKa1,6.56,20,C=0.0025,E3bg,Approximate,T1,,,"2-Pyrazolin-5-one, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4685,Cc1csc2ccc(O)cc12,"InChI=1S/C9H8OS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5,10H,1H3",pKa1,9.94,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-5-ol, 3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,2% ethanol -serjeant4686,Cc1csc2cc(O)ccc12,"InChI=1S/C9H8OS/c1-6-5-11-9-4-7(10)2-3-8(6)9/h2-5,10H,1H3",pKa1,9.7,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-6-ol, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant4687,Cc1csc2c(O)cccc12,"InChI=1S/C9H8OS/c1-6-5-11-9-7(6)3-2-4-8(9)10/h2-5,10H,1H3",pKa1,8.72,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-7-ol, 3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,2% ethanol -serjeant4688,Cn1c(=O)[nH]c(=O)c2ccccc21,"InChI=1S/C9H8N2O2/c1-11-7-5-3-2-4-6(7)8(12)10-9(11)13/h2-5H,1H3,(H,10,12,13)",pKa1,9.85,25,C=0.001,E3bg,Approximate,G62,,,"quinazoline-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4689,Cn1c(=O)[nH]c2ccccc2c1=O,"InChI=1S/C9H8N2O2/c1-11-8(12)6-4-2-3-5-7(6)10-9(11)13/h2-5H,1H3,(H,10,13)",pKa1,10.6,25,C=0.001,E3bg,Uncertain,G2,,,"quinazoline-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4690,CCOC(=O)c1nc2cnc[nH]c-2nc1=O,"InChI=1S/C9H8N4O3/c1-2-16-9(15)6-8(14)13-7-5(12-6)3-10-4-11-7/h3-4H,2H2,1H3,(H,10,11,13,14)",pKa1,5.53,20,C=0.0001 in 0.01M buffer,O5,Approximate,A39,,,"Ethyl 1,7-dihydro-7-oxo-6-pteridinecarboxylate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Pteridinecarboxylic acid ethyl ester, 1,7-dihydro-7-oxo",serjeant,,A,, -serjeant4691,CC(Oc1ccc(Cl)cc1Cl)C(=O)O,"InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)",pKa1,2.86,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"propanoic acid, 2-(2,4-dichlorophenoxy)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4692,O=C(O)CCOc1ccc(Cl)cc1Cl,"InChI=1S/C9H8Cl2O3/c10-6-1-2-8(7(11)5-6)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)",pKa1,4.42,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"propanoic acid, 3-(2,4-dichlorophenoxy)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4693,O=C(O)CSc1ccccc1C(=O)O,"InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)",pKa1,3.01,20,"C=0.001, I=0.1(KNO3), mixed constants",E3bg,Approximate,P39,,,"acetic acid, 2-(2-carboxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4693,O=C(O)CSc1ccccc1C(=O)O,"InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)",pKa2,3.99,20,"C=0.001, I=0.1(KNO3), mixed constants",E3bg,Approximate,P39,,,"acetic acid, 2-(2-carboxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4693,O=C(O)CSc1ccccc1C(=O)O,"InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)",pKa1,2.93,25,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S133,,,"acetic acid, 2-(2-carboxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4693,O=C(O)CSc1ccccc1C(=O)O,"InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)",pKa2,4.01,25,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S133,,,"acetic acid, 2-(2-carboxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4694,O=C(O)CSc1cccc(C(=O)O)c1,"InChI=1S/C9H8O4S/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)",pKa1,3.28,20,"C=0.001, I=0.1(KNO3), mixed constants",E3bg,Approximate,P39,,,"acetic acid, 2-(3-carboxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4694,O=C(O)CSc1cccc(C(=O)O)c1,"InChI=1S/C9H8O4S/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)",pKa2,4.15,20,"C=0.001, I=0.1(KNO3), mixed constants",E3bg,Approximate,P39,,,"acetic acid, 2-(3-carboxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4695,O=C(O)CSc1ccc(C(=O)O)cc1,"InChI=1S/C9H8O4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)",pKa1,3.19,20,"C=0.001, I=0.1(KNO3), mixed constants",E3bg,Approximate,P39,,,"acetic acid, 2-(4-carboxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4695,O=C(O)CSc1ccc(C(=O)O)cc1,"InChI=1S/C9H8O4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)",pKa2,4.29,20,"C=0.001, I=0.1(KNO3), mixed constants",E3bg,Approximate,P39,,,"acetic acid, 2-(4-carboxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4696,Cn1c(=O)c2nc(C(=O)O)c(=O)[nH]c2n(C)c1=O,"InChI=1S/C9H8N4O5/c1-12-5-3(7(15)13(2)9(12)18)10-4(8(16)17)6(14)11-5/h1-2H3,(H,11,14)(H,16,17)",pKa1,2.1,20,,E3bg,Uncertain,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1,3-dimethyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4696,Cn1c(=O)c2nc(C(=O)O)c(=O)[nH]c2n(C)c1=O,"InChI=1S/C9H8N4O5/c1-12-5-3(7(15)13(2)9(12)18)10-4(8(16)17)6(14)11-5/h1-2H3,(H,11,14)(H,16,17)",pKa2,6.3,20,,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1,3-dimethyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4697,Cc1c(C([N+](=O)[O-])[N+](=O)[O-])cc([N+](=O)[O-])c(C)c1[N+](=O)[O-],"InChI=1S/C9H8N4O8/c1-4-6(9(12(18)19)13(20)21)3-7(10(14)15)5(2)8(4)11(16)17/h3,9H,1-2H3",pKa1,0.46,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2,4-dimethyl-3,5-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant4697a,Cc1cc(C#N)cc(C)c1O,"InChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3",pKa1,8.19,25,C=0.0006,E3bg,Approximate,F16,,,"benzenecarbonitrile, 4-hydroxy-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4697b,OCc1c[nH]c2ccccc12,"InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2",pKa1(NH),16.5,25,"In aq. KOH, H_ scale",O7,Uncertain,Y3,,,"methanol, indol-3-yl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,KOH -serjeant4698,Cc1ccc(C(O)C(F)(F)F)cc1,"InChI=1S/C9H9F3O/c1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5,8,13H,1H3",pKa1,12.04,25,"I=0.1, mixed constant",O5,Approximate,S116,,,"ethanol, 2,2,2-trifluoro-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4699,CC(=NO)C(=O)c1ccccc1,"InChI=1S/C9H9NO2/c1-7(10-12)9(11)8-5-3-2-4-6-8/h2-6,12H,1H3",pKa1,9.31,25,C=0.0025,"E3bg, R4",Approximate,M40,,,"1-Propanone, 2-hydroxyimino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4699,CC(=NO)C(=O)c1ccccc1,"InChI=1S/C9H9NO2/c1-7(10-12)9(11)8-5-3-2-4-6-8/h2-6,12H,1H3",pKa1,9.1,25,"I=0.1 (KCl), concentration constant","E3bg, R4",Approximate,M40,,,"1-Propanone, 2-hydroxyimino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant4700,COc1nc(NC(C)=O)nc2nccnc12,"InChI=1S/C9H9N5O2/c1-5(15)12-9-13-7-6(8(14-9)16-2)10-3-4-11-7/h3-4H,1-2H3,(H,11,12,13,14,15)",pKa1,1.95,20,,O5,Uncertain,P52,,,"acetamide, N-(4-methoxy-2-pteridinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4701,O=C(O)CCc1ccc(Cl)cc1,"InChI=1S/C9H9ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)",pKa1,4.66,25,C=0.0008,E3bg,Approximate,T55,,,"propanoic acid, 3-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4702,O=C(O)CCc1ccccc1Br,"InChI=1S/C9H9BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)",pKa1,4.58,25,C=0.01,E3bg,Approximate,B114,,,"propanoic acid, 3-(2-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4703,O=C(O)CCc1ccccc1F,"InChI=1S/C9H9FO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)",pKa1,4.6,25,C=0.01,E3bg,Approximate,B114,,,"propanoic acid, 3-(2-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4704,COc1ccc(C(O)C(F)(F)F)cc1,"InChI=1S/C9H9F3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2-5,8,13H,1H3",pKa1,12.24,25,"I=0.1, mixed constant",O5,Approximate,S116,,,"ethanol, 2,2,2-trifluoro-1-(4-methoxyphenyl)- -","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4705,O=C(O)CNC(=O)c1ccccc1,"InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)",pKa1,3.59,40,I=0.3 (KCl),E3bg,Approximate,S84,,,"acetic acid, 2-(benzoylamino)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Glycine, N-benzoyl",serjeant,,A,, -serjeant4706a,O=C1C2C3C=CC(C3)C2C(=O)N1O,"InChI=1S/C9H9NO3/c11-8-6-4-1-2-5(3-4)7(6)9(12)10(8)13/h1-2,4-7,13H,3H2",pKa1,5.9,30,,E3bg,Uncertain,S117,,,"4-Azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione, 4-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4707,CC(=O)Nc1ccccc1C(=O)O,"InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)",pKa1,3.61,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P25, P24",,,"benzoic acid, 2-acetylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant4708,CC(=O)Nc1cccc(C(=O)O)c1,"InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)",pKa1,4.03,25,C=0.001,E3bg,Approximate,B155,,,"benzoic acid, 3-acetylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4709a,NC=1C=C(C(=CC1)O)\C=C/C(=O)O,"InChI=1S/C9H9NO3/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5,11H,10H2,(H,12,13)/b4-1-",pKa1,3.49,30,Estimated value of mixed constant,,Uncertain,H36,,,"propenoic acid, 3-(3-amino-6-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4711,Cc1cc(Cl)ccc1OCC(=O)O,"InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)",pKa1,3.107,25,C=0.0005-0.0026,"C2, R1c",Reliable,M58,,,"acetic acid, 2-(4-chloro-2-methylphenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4712,O=C1CCc2ccccc2I(O)O1,"InChI=1S/C9H9IO3/c11-9-6-5-7-3-1-2-4-8(7)10(12)13-9/h1-4,12H,5-6H2",pKa1,7.37,23,Mixed constant,O5,Very uncertain,W42,,,"1,2-Benziodoxepin-3(1H)-one, 4,5-dihydro-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,23+3, -serjeant4713,O=C(O)CNC(=O)c1ccccc1O,"InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)",pKa1,3.41,25,I=0.1(NaClO4),E3bg,Approximate,P8,,,"acetic acid, 2-(2-hydroxybenzoylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4714,CC(=O)Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)",pKa1,2.85,,,O5,,L56,,,"benzoic acid, 4-acetylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4715,COc1cc(C=C[N+](=O)[O-])ccc1O,"InChI=1S/C9H9NO4/c1-14-9-6-7(2-3-8(9)11)4-5-10(12)13/h2-6,11H,1H3",pKa1,7.03,25,Extrapolated from data obtained in ethanol-water,E3bg,Uncertain,L50,,,"phenol, 2-methoxy-4-(2-nitrovinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, ethanol-water -serjeant4716,O=C(O)CCc1cccc([N+](=O)[O-])c1,"InChI=1S/C9H9NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6H,4-5H2,(H,11,12)",pKa1,4.53,25,,E3ag,Approximate,H48,Values in mixed solvents are also given,,"propanoic acid, 3-(3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4717,O=C(O)CCc1ccc([N+](=O)[O-])cc1,"InChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)",pKa1,4.54,25,C=0.0008,E3bg,Approximate,T55,,,"propanoic acid, 3-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4718,COc1cc(C(C)=O)cc([N+](=O)[O-])c1O,"InChI=1S/C9H9NO5/c1-5(11)6-3-7(10(13)14)9(12)8(4-6)15-2/h3-4,12H,1-2H3",pKa1,4.35,25,Extrapolated from data obtained in ethanol-water,O5,Uncertain,L50,,,"acetophenone, 4-hydroxy-3-methoxy-5-nitro-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, ethanol-water -serjeant4719,Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1O,"InChI=1S/C9H9NO5/c1-4-3-6(10(14)15)5(2)7(8(4)11)9(12)13/h3,11H,1-2H3,(H,12,13)",pKa1,2.78,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,F35a,,,"benzoic acid, 2-hydroxy-3,6-dimethyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4719,Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1O,"InChI=1S/C9H9NO5/c1-4-3-6(10(14)15)5(2)7(8(4)11)9(12)13/h3,11H,1-2H3,(H,12,13)",pKa2,8.54,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,F35a,,,"benzoic acid, 2-hydroxy-3,6-dimethyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4720,CCOC(=O)c1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-7(10(13)14)8(11)5-6/h3-5,11H,2H2,1H3",pKa1,6.11,25,"C=0.00001-0.0001, I=0.1, mixed constant",O5,Approximate,H11,,,Ethyl 3-hydroxy-4-nitrobenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4721,CCOC(=O)c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3",pKa1,5.44,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,Ethyl 4-hydroxy-3-nitrobenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4722,Cc1cc(C)c([N+](=O)[O-])cc1C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C9H9N3O6/c1-5-3-6(2)8(10(13)14)4-7(5)9(11(15)16)12(17)18/h3-4,9H,1-2H3",pKa1,0.91,20,C=0.0001 (Ho in solutions),O6,Uncertain,T58,,,"methane, (2,4-dimethyl-5-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4723,CCc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C9H9N3O7/c1-3-5-6(10(14)15)4(2)7(11(16)17)9(13)8(5)12(18)19/h13H,3H2,1-2H3",pKa1,3.3,not_stated,Mixed constant,E3bg,Uncertain,M100,,,"phenol, 3-ethyl-5-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4724,CC(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C9H9N3O7/c1-4(2)7-5(10(14)15)3-6(11(16)17)9(13)8(7)12(18)19/h3-4,13H,1-2H3",pKa1,3.4,not_stated,Mixed constant,E3bg,Uncertain,M100,,,"phenol, 3-isopropyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4725,Cn1c(-c2ccccc2)n[nH]c1=S,"InChI=1S/C9H9N3S/c1-12-8(10-11-9(12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,13)",pKa1,7.66,25,"C=0.004, mixed constant",E3bg,Approximate,S9,,,"1,2,4-Triazole-3(2H)-thione, 4-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4726,Cc1nc2cnc(=O)n(C)c2nc1C,"InChI=1S/C9H10N4O/c1-5-6(2)12-8-7(11-5)4-10-9(14)13(8)3/h4H,1-3H3",pKa1,11.74,20,C=0.005,E3bg,Uncertain,B128,,,"pteridin-2(1H)-one, 1,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4728,N#CC1C(=O)NC(=O)C12CCCC2,"InChI=1S/C9H10N2O2/c10-5-6-7(12)11-8(13)9(6)3-1-2-4-9/h6H,1-4H2,(H,11,12,13)",pK(NH),7.28,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"2-Azaspiro[4,4]nonane-4-carbonitrile, 1,3-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol -serjeant4729,CC(=O)CC(=O)Nc1ccccn1,"InChI=1S/C9H10N2O2/c1-7(12)6-9(13)11-8-4-2-3-5-10-8/h2-5H,6H2,1H3,(H,10,11,13)",pKa1,9.72,25,,"E3bg, R4",Approximate,H19,,,"butanamide, 3-oxo-N-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4730,Cc1nc2c(=O)[nH]c(=O)n(C)c2nc1C,"InChI=1S/C9H10N4O2/c1-4-5(2)11-7-6(10-4)8(14)12-9(15)13(7)3/h1-3H3,(H,12,14,15)",pKa1,9.06,20,C=0.0033,E3bg,Approximate,B135,,,"pteridine-2,4(1H,3H)-dione, 1,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4731,Cc1nc2c(=O)[nH]c(=O)nc-2n(C)c1C,"InChI=1S/C9H10N4O2/c1-4-5(2)13(3)7-6(10-4)8(14)12-9(15)11-7/h1-3H3,(H,12,14,15)",pKa1,9.83,20,C=0.0025,E3bg,Approximate,B135,,,"pteridine-2,4(3H,8H)-dione, 6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4732,CC(=O)CC1NC(=O)Nc2nccnc21,"InChI=1S/C9H10N4O2/c1-5(14)4-6-7-8(11-3-2-10-7)13-9(15)12-6/h2-3,6H,4H2,1H3,(H2,11,12,13,15)",pKa1,12.38,20,C=0.0002 in 0.01M buffer,O5,Approximate,A27,,,"pteridin-2(1H)-one, 4-acetonyl-3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4733,COc1ncc2nc(C)c(=O)n(C)c2n1,"InChI=1S/C9H10N4O2/c1-5-8(14)13(2)7-6(11-5)4-10-9(12-7)15-3/h4H,1-3H3",pKa1,13,20,C=0.00004,O5,Uncertain,J4,,,"pteridin-7(8H)-one, 2-methoxy-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4734,O=C(O)CSCc1ccccc1,"InChI=1S/C9H10O2S/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",pKa1,3.708,25,"C=0.001, I=0.10(KNO3), concentration constant",E3bg,Approximate,P40,,,"acetic acid, 2-benzylthio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4735,Cc1ccccc1SCC(=O)O,"InChI=1S/C9H10O2S/c1-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.38,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-methylphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4736,Cc1cccc(SCC(=O)O)c1,"InChI=1S/C9H10O2S/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.604,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-methylphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4736,Cc1cccc(SCC(=O)O)c1,"InChI=1S/C9H10O2S/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.39,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(3-methylphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4737,Cc1ccc(SCC(=O)O)cc1,"InChI=1S/C9H10O2S/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.689,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-methylphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4737,Cc1ccc(SCC(=O)O)cc1,"InChI=1S/C9H10O2S/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.45,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-methylphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4738,CSc1ccccc1SCC(=O)O,"InChI=1S/C9H10O2S2/c1-12-7-4-2-3-5-8(7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.57,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-methylthiophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4739,CSc1cccc(SCC(=O)O)c1,"InChI=1S/C9H10O2S2/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.468,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-methylthiophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4740,CSc1ccc(SCC(=O)O)cc1,"InChI=1S/C9H10O2S2/c1-12-7-2-4-8(5-3-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.52,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-methylthiophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4741,Cc1ccccc1[Se]CC(=O)O,"InChI=1S/C9H10O2Se/c1-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.76,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-methylphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4742,Cc1cccc([Se]CC(=O)O)c1,"InChI=1S/C9H10O2Se/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.78,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(3-methylphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4743,Cc1ccc([Se]CC(=O)O)cc1,"InChI=1S/C9H10O2Se/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.83,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-methylphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4744,CC(=O)C(C)C(=O)c1ccc[se]1,"InChI=1S/C9H10O2Se/c1-6(7(2)10)9(11)8-4-3-5-12-8/h3-6H,1-2H3",pKa1,10.4,25,I=0.1(NaClO4),,,E7,,,"1,3-Butanedione, 2-methyl-1-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,room_temp, -serjeant4745,CCC(=O)CC(=O)c1ccc[se]1,"InChI=1S/C9H10O2Se/c1-2-7(10)6-8(11)9-4-3-5-12-9/h3-5H,2,6H2,1H3",pKa1,8.85,25,I=0.1(NaClO4),,,E7,,,"1,3-Pentanedione, 1-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,room_temp, -serjeant4746,CN1CC(O)C2=CC(=NO)C(=O)C=C21,"InChI=1S/C9H10N2O3/c1-11-4-9(13)5-2-6(10-14)8(12)3-7(5)11/h2-3,9,13-14H,4H2,1H3",pK(NOH),8.6,20,"C=0.005, mixed constant",E3d,Uncertain,R20,,,"6-Indolinone, 5,6-dihydro-3-hydroxy-5-hydroxyimino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant4748,O=C(O)c1nc(O)nc2c1CCCC2,"InChI=1S/C9H10N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)",pKaH1,-0.82,20,C=0.00003,O6,Uncertain,A75,,,"quinazolinecarboxylic acid, 5,6,7,8-tetrahydro-2-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, -serjeant4748,O=C(O)c1nc(O)nc2c1CCCC2,"InChI=1S/C9H10N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)",pKa1,3.36,20,"C=0.00014, I=0.01",O5,Approximate,A75,,,"quinazolinecarboxylic acid, 5,6,7,8-tetrahydro-2-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4748,O=C(O)c1nc(O)nc2c1CCCC2,"InChI=1S/C9H10N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)",pKa2,10.38,20,"C=0.00014, I=0.01",O5,Approximate,A75,,,"quinazolinecarboxylic acid, 5,6,7,8-tetrahydro-2-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4749,Cc1nc2c([nH]c1=O)c(=O)n(C)c(=O)n2C,"InChI=1S/C9H10N4O3/c1-4-7(14)11-5-6(10-4)12(2)9(16)13(3)8(5)15/h1-3H3,(H,11,14)",pKa1,6.7,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 1,3,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4751,Cc1nc2c(=O)n(C)c(=O)n(C)c2[nH]c1=O,"InChI=1S/C9H10N4O3/c1-4-7(14)11-6-5(10-4)8(15)13(3)9(16)12(6)2/h1-3H3,(H,11,14)",pKa1,3.8,20,,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 1,3,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4752,Cc1nc2c(=O)n(C)c(=O)[nH]c2n(C)c1=O,"InChI=1S/C9H10N4O3/c1-4-7(14)12(2)6-5(10-4)8(15)13(3)9(16)11-6/h1-3H3,(H,11,16)",pKa1,4.22,20,C=0.001,E3bg,Approximate,P47,,,"pteridine-2,4,7(1H,3H,8H)-trione, 3,6,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4753,COc1ccccc1SCC(=O)O,"InChI=1S/C9H10O3S/c1-12-7-4-2-3-5-8(7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.59,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-methoxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4754,COc1cccc(SCC(=O)O)c1,"InChI=1S/C9H10O3S/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.39,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(3-methoxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4754,COc1cccc(SCC(=O)O)c1,"InChI=1S/C9H10O3S/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.546,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-methoxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4755,COc1ccc(SCC(=O)O)cc1,"InChI=1S/C9H10O3S/c1-12-7-2-4-8(5-3-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.54,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-methoxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4755,COc1ccc(SCC(=O)O)cc1,"InChI=1S/C9H10O3S/c1-12-7-2-4-8(5-3-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.7,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-methoxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4756,Cc1cccc(S(=O)CC(=O)O)c1,"InChI=1S/C9H10O3S/c1-7-3-2-4-8(5-7)13(12)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,2.756,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(m-tolyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4757,Cc1ccc(S(=O)CC(=O)O)cc1,"InChI=1S/C9H10O3S/c1-7-2-4-8(5-3-7)13(12)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,2.74,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(p-tolyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4758,COc1ccccc1[Se]CC(=O)O,"InChI=1S/C9H10O3Se/c1-12-7-4-2-3-5-8(7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.87,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-methoxyphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4759,COc1cccc([Se]CC(=O)O)c1,"InChI=1S/C9H10O3Se/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.73,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(3-methoxyphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4760,COc1ccc([Se]CC(=O)O)cc1,"InChI=1S/C9H10O3Se/c1-12-7-2-4-8(5-3-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.86,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-methoxyphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4762,Cn1c(=O)c2[nH]c(=O)c(=O)n(C)c2n(C)c1=O,"InChI=1S/C9H10N4O4/c1-11-6-4(10-5(14)8(11)16)7(15)13(3)9(17)12(6)2/h1-3H3,(H,10,14)",pKa1,7.64,20,C=0.001,E3bg,Uncertain,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 1,3-8-trimethyl-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant4763,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O,"InChI=1S/C9H10N4O4/c1-4-8(16)13(2-3-14)6-5(10-4)7(15)12-9(17)11-6/h14H,2-3H2,1H3,(H2,11,12,15,17)",pKa1,4,20,,E3bg,Approximate,P54,,,"pteridine-2,4,7(1H,3H,8H)-trione, 8-(2-hydroxyethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4763,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O,"InChI=1S/C9H10N4O4/c1-4-8(16)13(2-3-14)6-5(10-4)7(15)12-9(17)11-6/h14H,2-3H2,1H3,(H2,11,12,15,17)",pKa2,13.1,20,,O6,Uncertain,P54,,,"pteridine-2,4,7(1H,3H,8H)-trione, 8-(2-hydroxyethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4764,COc1ccc(S(=O)CC(=O)O)cc1,"InChI=1S/C9H10O4S/c1-13-7-2-4-8(5-3-7)14(12)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,2.754,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-methoxyphenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4765,Cc1cccc(S(=O)(=O)CC(=O)O)c1,"InChI=1S/C9H10O4S/c1-7-3-2-4-8(5-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,2.567,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(m-tolyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4766,Cc1ccc(S(=O)(=O)CC(=O)O)cc1,"InChI=1S/C9H10O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,2.542,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(p-tolyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4767,O=[N+]([O-])C(COCc1ccccc1)[N+](=O)[O-],"InChI=1S/C9H10N2O5/c12-10(13)9(11(14)15)7-16-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",pKa1,3.44,20,,O5,Approximate,T58a,,,"ethane, 1-benzyloxy-2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4768,CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C9H10N2O5/c1-5(2)7-3-6(10(13)14)4-8(9(7)12)11(15)16/h3-5,12H,1-2H3",pKa1,4.536,25,C=0.0001,O5a,Approximate,R30,,,"phenol, 2-isopropyl-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4769,N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,"InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1",pKa2,6.8,not_stated,"C=0.00025, I=0.9",O5,Uncertain,R24,,,"propanoic acid, 2-amino-3-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,3-Nitrotyrosine,serjeant,,A,, -serjeant4769,N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,"InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1",pKa2,6.8,not_stated,I=1.0,O5,Uncertain,M42,,,"propanoic acid, 2-amino-3-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,3-Nitrotyrosine,serjeant,,A,, -serjeant4769,N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,"InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1",pKa2,7.5,not_stated,value in 8M urea,O5,Uncertain,M42,,,"propanoic acid, 2-amino-3-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,3-Nitrotyrosine,serjeant,,A,, -serjeant4770,CS(=O)(=O)c1ccc(OCC(=O)O)cc1,"InChI=1S/C9H10O5S/c1-15(12,13)8-4-2-7(3-5-8)14-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,2.85,25,,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(4-mesylphenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4771,COc1cccc(S(=O)(=O)CC(=O)O)c1,"InChI=1S/C9H10O5S/c1-14-7-3-2-4-8(5-7)15(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,2.588,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-methoxyphenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4772,COc1ccc(S(=O)(=O)CC(=O)O)cc1,"InChI=1S/C9H10O5S/c1-14-7-2-4-8(5-3-7)15(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,2.602,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-methoxyphenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4773,Cc1nc2cnc(=S)nc-2n(C)c1C,"InChI=1S/C9H10N4S/c1-5-6(2)13(3)8-7(11-5)4-10-9(14)12-8/h4H,1-3H3",pKa1,8.8,20,C=0.00004 in 0.01M buffer,O5,Approximate,J4,,,"pteridine-2(8H)-thione, 6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4774,CCN=Cc1ccccc1O,"InChI=1S/C9H11NO/c1-2-10-7-8-5-3-4-6-9(8)11/h3-7,11H,2H2,1H3",pK(OH),11.8,25,,O5,Uncertain,G44,,,"phenol, 2-ethyliminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant4775,CC(=O)N(C)c1ccccc1O,"InChI=1S/C9H11NO2/c1-7(11)10(2)8-5-3-4-6-9(8)12/h3-6,12H,1-2H3",pKa1,8.6,25,,E,Uncertain,V13,,,"acetamide, N-(2-hydroxyphenyl)-N-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25+0.5, -serjeant4776,NCc1cccc(CC(=O)O)c1,"InChI=1S/C9H11NO2/c10-6-8-3-1-2-7(4-8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)",pKaH1,3.83,25,,E3ag,Approximate,H49,Values in mixed solvents are also given,,"acetic acid, 2-(3-aminomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4777,NCc1ccc(CC(=O)O)cc1,"InChI=1S/C9H11NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)",pKaH1,3.88,25,,E3ag,Approximate,H49,Values in mixed solvents are also given,,"acetic acid, 2-(4-aminomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4778,CN(C)c1ccccc1C(=O)O,"InChI=1S/C9H11NO2/c1-10(2)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)",pKa1,8.51,25,"I=0.105, mixed constant",E3bg,Approximate,H20,,,"benzoic acid, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4779,N#CC12CCC(C(=O)O)(CC1)C2,"InChI=1S/C9H11NO2/c10-6-8-1-3-9(5-8,4-2-8)7(11)12/h1-5H2,(H,11,12)",pKa1,4.227,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.1]heptane-1-carboxylic acid, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4780,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKa1,9.02,25,"I=0.16(KNO3), mixed constant",E3bg,Approximate,M72,Thermodynamic quantities are also given,,"propanoic acid, 2-amino-3-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Phenylalanine,serjeant,,A,, -serjeant4781,Nc1nc2c(c(C(=O)O)n1)CCCC2,"InChI=1S/C9H11N3O2/c10-9-11-6-4-2-1-3-5(6)7(12-9)8(13)14/h1-4H2,(H,13,14)(H2,10,11,12)",pKaH1,0.61,20,"C=0.000035, I=0.01",O5,Approximate,A75,,,"4-Quinazolinecarboxylic acid, 2-amino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4781,Nc1nc2c(c(C(=O)O)n1)CCCC2,"InChI=1S/C9H11N3O2/c10-9-11-6-4-2-1-3-5(6)7(12-9)8(13)14/h1-4H2,(H,13,14)(H2,10,11,12)",pKa1,4.72,20,"C=0.000035, I=0.01",O5,Approximate,A75,,,"4-Quinazolinecarboxylic acid, 2-amino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4782,C[S+](C)c1cccc(C(=O)O)c1,"InChI=1S/C9H10O2S/c1-12(2)8-5-3-4-7(6-8)9(10)11/h3-6H,1-2H3/p+1",pKa1,3.2,25,(cation) Anion=p-toluene sulfonate,E3ag,Approximate,B103,,,"benzoic acid, 3-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4783,C[S+](C)c1ccc(C(=O)O)cc1,"InChI=1S/C9H10O2S/c1-12(2)8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3/p+1",pKa1,3.3,25,(cation) Anion=p-toluene sulfonate,E3ag,Approximate,B103,,,"benzoic acid, 4-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4784,CCOc1cc(N)ccc1C(=O)O,"InChI=1S/C9H11NO3/c1-2-13-8-5-6(10)3-4-7(8)9(11)12/h3-5H,2,10H2,1H3,(H,11,12)",pKa1,5.32,,Conditions not stated,E3bg,Uncertain,V3,,,"benzoic acid, 4-amino-2-ethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4785,O=C(NO)C(CO)c1ccccc1,"InChI=1S/C9H11NO3/c11-6-8(9(12)10-13)7-4-2-1-3-5-7/h1-5,8,11,13H,6H2,(H,10,12)",pKa1,9,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G38,,,"propanohydroxamic acid, 3-hydroxy-2-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4786,N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",pKaH1,2.25,25,"I=0.1(KCl), mixed constant",O5,Uncertain,S54,,,"propanoic acid, 2-amino-3-(p-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Tyrosine,serjeant,,AH,, -serjeant4786,N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",pKa1,10.07,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"propanoic acid, 2-amino-3-(p-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Tyrosine,serjeant,,A,, -serjeant4787,C=CCn1c(=O)[nH]c(=O)n(CC=C)c1=O,"InChI=1S/C9H11N3O3/c1-3-5-11-7(13)10-8(14)12(6-4-2)9(11)15/h3-4H,1-2,5-6H2,(H,10,13,14)",pKa1,7.21,,Conditions not stated,,Uncertain,A73,,,"1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,5-diallyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4788,CN(C)c1nc2c(c(C(=O)O)n1)NC(=O)CN2,"InChI=1S/C9H11N5O3/c1-14(2)9-12-6(8(16)17)5-7(13-9)10-3-4(15)11-5/h3H2,1-2H3,(H,11,15)(H,16,17)(H,10,12,13)",pKa1,0.57,20,"C=0.002, mixed constants;",O6,Uncertain,C59,,,"4-Pteridinecarboxylic acid, 2-dimethylamino-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4788,CN(C)c1nc2c(c(C(=O)O)n1)NC(=O)CN2,"InChI=1S/C9H11N5O3/c1-14(2)9-12-6(8(16)17)5-7(13-9)10-3-4(15)11-5/h3H2,1-2H3,(H,11,15)(H,16,17)(H,10,12,13)",pKa1,7.31,,"C=0.002, mixed constants;",E3bg,Uncertain,C59,,,"4-Pteridinecarboxylic acid, 2-dimethylamino-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4788,CN(C)c1nc2c(c(C(=O)O)n1)NC(=O)CN2,"InChI=1S/C9H11N5O3/c1-14(2)9-12-6(8(16)17)5-7(13-9)10-3-4(15)11-5/h3H2,1-2H3,(H,11,15)(H,16,17)(H,10,12,13)",pKa1,>13,,"C=0.002, mixed constants;",O7,Uncertain,C59,,,"4-Pteridinecarboxylic acid, 2-dimethylamino-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4789,CCNc1ncc2c(n1)NC(=O)C(C(=O)O)N2,"InChI=1S/C9H11N5O3/c1-2-10-9-11-3-4-6(14-9)13-7(15)5(12-4)8(16)17/h3,5,12H,2H2,1H3,(H,16,17)(H2,10,11,13,14,15)",pKa1,7.16,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 2-ethylamino-5,6,7,8-tetrahydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4790,CC1(C)C(=O)NC(=O)C12CCC(=O)O2,"InChI=1S/C9H11NO4/c1-8(2)6(12)10-7(13)9(8)4-3-5(11)14-9/h3-4H2,1-2H3,(H,10,12,13)",pKa1,7.9,,Conditions not stated,E3bg,Uncertain,C62,,,"1-Oxa-7-azaspiro[4.4]nonane-2,6,8-trione, 9,9-dimethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4791,O=C(O)CN(CC(=O)O)Cc1ccco1,"InChI=1S/C9H11NO5/c11-8(12)5-10(6-9(13)14)4-7-2-1-3-15-7/h1-3H,4-6H2,(H,11,12)(H,13,14)",pKaH1,2.17,20,"I=0.1(KNO3), concentration constants",E3bg,Approximate,I111,,,"3-Azapentanedioic acid, 3-furfuryl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-furfuryl",serjeant,,AH,, -serjeant4791,O=C(O)CN(CC(=O)O)Cc1ccco1,"InChI=1S/C9H11NO5/c11-8(12)5-10(6-9(13)14)4-7-2-1-3-15-7/h1-3H,4-6H2,(H,11,12)(H,13,14)",pKa1,8.41,20,"I=0.1(KNO3), concentration constants",E3bg,Approximate,I111,,,"3-Azapentanedioic acid, 3-furfuryl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-furfuryl",serjeant,,A,, -serjeant4792,COP(=O)(OC)c1cccc(C(=O)O)c1,"InChI=1S/C9H11O5P/c1-13-15(12,14-2)8-5-3-4-7(6-8)9(10)11/h3-6H,1-2H3,(H,10,11)",pKa1,3.74,25,Conditions not stated,E3bg,Uncertain,T61,Value in mixed solvent is also given,,"benzoic acid, 3-dimethoxyphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4793,COP(=O)(OC)c1ccc(C(=O)O)cc1,"InChI=1S/C9H11O5P/c1-13-15(12,14-2)8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3,(H,10,11)",pKa1,3.61,25,Conditions not stated,E3bg,Uncertain,T61,Value in mixed solvent is also given,,"benzoic acid, 4-dimethoxyphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4794,CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O,"InChI=1S/C9H11N3O7/c1-11-8(18)6(7(17)10-9(11)19)12(2-4(13)14)3-5(15)16/h6H,2-3H2,1H3,(H,13,14)(H,15,16)(H,10,17,19)",pKaH1,1.85,20,I=0.1((CH3)4N.NO3) titration with (CH3)4NOH,E,,F38,,,"3-Azapentanedioic acid, 3-(1-methyl-2,4,6-trioxohexahydropyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-methyl-2,4,6- trioxohexahydropyrimidin-5-yl)",serjeant,,AH,, -serjeant4794,CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O,"InChI=1S/C9H11N3O7/c1-11-8(18)6(7(17)10-9(11)19)12(2-4(13)14)3-5(15)16/h6H,2-3H2,1H3,(H,13,14)(H,15,16)(H,10,17,19)",pKa1,2.67,20,I=0.1((CH3)4N.NO3) titration with (CH3)4NOH,E,,F38,,,"3-Azapentanedioic acid, 3-(1-methyl-2,4,6-trioxohexahydropyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-methyl-2,4,6- trioxohexahydropyrimidin-5-yl)",serjeant,,A,, -serjeant4794,CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O,"InChI=1S/C9H11N3O7/c1-11-8(18)6(7(17)10-9(11)19)12(2-4(13)14)3-5(15)16/h6H,2-3H2,1H3,(H,13,14)(H,15,16)(H,10,17,19)",pKa2,9.81,20,I=0.1((CH3)4N.NO3) titration with (CH3)4NOH,E,,F38,,,"3-Azapentanedioic acid, 3-(1-methyl-2,4,6-trioxohexahydropyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-methyl-2,4,6- trioxohexahydropyrimidin-5-yl)",serjeant,,A,, -serjeant4794,CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O,"InChI=1S/C9H11N3O7/c1-11-8(18)6(7(17)10-9(11)19)12(2-4(13)14)3-5(15)16/h6H,2-3H2,1H3,(H,13,14)(H,15,16)(H,10,17,19)",pKa1,2.67,20,I=0.11(CH3)4N.NO3),E3bg,Approximate,I9,,,"3-Azapentanedioic acid, 3-(1-methyl-2,4,6-trioxohexahydropyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-methyl-2,4,6- trioxohexahydropyrimidin-5-yl)",serjeant,,A,20 (assumed), -serjeant4794,CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O,"InChI=1S/C9H11N3O7/c1-11-8(18)6(7(17)10-9(11)19)12(2-4(13)14)3-5(15)16/h6H,2-3H2,1H3,(H,13,14)(H,15,16)(H,10,17,19)",pKa2,9.81,20,I=0.11(CH3)4N.NO3),E3bg,Approximate,I9,,,"3-Azapentanedioic acid, 3-(1-methyl-2,4,6-trioxohexahydropyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-methyl-2,4,6- trioxohexahydropyrimidin-5-yl)",serjeant,,A,20 (assumed), -serjeant4795,Sc1cccc2c1NCCC2,"InChI=1S/C9H11NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2",pKaH1,3.38,,Microscopic constants also given,,,S123,,,"8-Quinolinethiol, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, -serjeant4795,Sc1cccc2c1NCCC2,"InChI=1S/C9H11NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2",pKa1,6.63,,Microscopic constants also given,,,S123,,,"8-Quinolinethiol, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4796,CN(Cc1ccccc1)C(=S)S,"InChI=1S/C9H11NS2/c1-10(9(11)12)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)",pKa1,4.66,,C=0.1,E,,T65,,,"methanedithioic acid, (N-benzyl-N-methyl)amino-",['manual_no_smiles'],1,"Dithiocarbamic acid, N-benzyl-N-methyl",serjeant,,A,, -serjeant4797,CC(O)(C(=N)N)c1ccccc1,"InChI=1S/C9H12N2O/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H3,10,11)",pKaH1,10.96,25,"Decomposition I=0.1 (KCl) occurs; results obtained from extrapolation, to zero time",E3ag,Uncertain,G34,,,"propanamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Atrolactamidine,serjeant,,AH,, -serjeant4797,CC(O)(C(=N)N)c1ccccc1,"InChI=1S/C9H12N2O/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H3,10,11)",pKa1,12.72,25,"Decomposition I=0.1 (KCl) occurs; results obtained from extrapolation, to zero time",E3ag,Uncertain,G34,,,"propanamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Atrolactamidine,serjeant,,A,, -serjeant4798,Cc1nc(=O)c2c([nH]1)CCCC2,"InChI=1S/C9H12N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H2,1H3,(H,10,11,12)",pKaH1,3.73,20,"C<0.001, I=0.01, mixed constants",O5,Approximate,B134,,,"quinazolin-4(1H)-one, 5,6,7,8-tetrahydro-2-methyl- -","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,AH,, -serjeant4798,Cc1nc(=O)c2c([nH]1)CCCC2,"InChI=1S/C9H12N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H2,1H3,(H,10,11,12)",pKa1,10.5,20,"C<0.001, I=0.01, mixed constants",O5,Approximate,B134,,,"quinazolin-4(1H)-one, 5,6,7,8-tetrahydro-2-methyl- -","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4799,CN(C)c1ccccc1C(=O)NO,"InChI=1S/C9H12N2O2/c1-11(2)8-6-4-3-5-7(8)9(12)10-13/h3-6,13H,1-2H3,(H,10,12)",pKa1,9.05,30,,E3bg,Uncertain,S117,,,"benzohydroxamic acid, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4800,O=S(O)CCCc1ccccc1,"InChI=1S/C9H12O2S/c10-12(11)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,10,11)",pKa1,2.05,20,"C=0.02, mixed constant",E3bg,Approximate,R54,,,"1-Propanesulfinic-acid, 3-phenyl-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant4801,O=c1[nH]cc(C2CCCC2O)c(=O)[nH]1,"InChI=1S/C9H12N2O3/c12-7-3-1-2-5(7)6-4-10-9(14)11-8(6)13/h4-5,7,12H,1-3H2,(H2,10,11,13,14)",pKa1,9.7,,Conditions not stated,O5,Uncertain,F20,,,"pyrimidine-2,4(1H,3H)-dione, 5-(2-hydroxycyclopentanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4802,Cc1cn(C2CCCO2)c(=O)[nH]c1=O,"InChI=1S/C9H12N2O3/c1-6-5-11(7-3-2-4-14-7)9(13)10-8(6)12/h5,7H,2-4H2,1H3,(H,10,12,13)",pKa1,9.59,,Conditions not stated,O5,Uncertain,G17,,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-1-oxolan-2-yl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4803,CCn1c(=O)c2[nH]c(=O)[nH]c2n(CC)c1=O,"InChI=1S/C9H12N4O3/c1-3-12-6-5(10-8(15)11-6)7(14)13(4-2)9(12)16/h3-4H2,1-2H3,(H2,10,11,15)",pKa1,5.75,not_stated,Mixed constant,O5,Uncertain,B65,,,"purine-2,6,8(1H,3H,7H)-trione, 1,3-diethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4803a,Cc1cc(O)cc(C)c1S(C)(=O)=O,"InChI=1S/C9H12O3S/c1-6-4-8(10)5-7(2)9(6)13(3,11)12/h4-5,10H,1-3H3",pKa1,8.13,25,,,Uncertain,C76,,,"phenol, 4-mesyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4804,COC(=O)C1=CN(C)C(=O)NC1CC(=O)O,"InChI=1S/C9H12N2O5/c1-11-4-5(8(14)16-2)6(3-7(12)13)10-9(11)15/h4,6H,3H2,1-2H3,(H,10,15)(H,12,13)",pKa1,4.4,,Conditions not stated,,Uncertain,S136,,,"acetic acid, 2-(1,2,3,4-tetrahydro-5-methoxycarbonyl-1-methyl-2-oxopyrimidin-4-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4805,CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1,"InChI=1S/C9H12N4O5/c1-2-18-9-12-6(8(16)17)5(10)7(13-9)11-3-4(14)15/h2-3,10H2,1H3,(H,14,15)(H,16,17)(H,11,12,13)",pKaH1,3.6,20,"C=0.002, mixed constants;",E3bg,Uncertain,C59,pK assignment discussed,,"acetic acid, 2-(5-amino-4-carboxy-2-ethoxypyrimidin-6-yl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4805,CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1,"InChI=1S/C9H12N4O5/c1-2-18-9-12-6(8(16)17)5(10)7(13-9)11-3-4(14)15/h2-3,10H2,1H3,(H,14,15)(H,16,17)(H,11,12,13)",pKa1,7.33,20,"C=0.002, mixed constants;",E3bg,Approximate,C59,pK assignment discussed,,"acetic acid, 2-(5-amino-4-carboxy-2-ethoxypyrimidin-6-yl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4806,O=c1[nH]cc([C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-4-2-17-7(6(14)5(4)13)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7-/m1/s1",pKa3,9.6,,Conditions not stated,O5,Very uncertain,C73,,,Pseudouridine AF,"['OPSIN_nickname1', 'chemaxon_nickname1']",2,"Pyrimidine-2,4(1H,3H)-dione, 5-(α-D-ribopyranosyl)-",serjeant,,A,, -serjeant4806,O=c1[nH]cc([C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-4-2-17-7(6(14)5(4)13)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7-/m1/s1",pKa4,>13,,Conditions not stated,O5,Very uncertain,C73,,,Pseudouridine AF,"['OPSIN_nickname1', 'chemaxon_nickname1']",2,"Pyrimidine-2,4(1H,3H)-dione, 5-(α-D-ribopyranosyl)-",serjeant,,A,, -serjeant4807,O=c1ccn([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-4-3-17-8(7(15)6(4)14)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",pKa3,9.6,,Conditions not stated,O5,Very uncertain,C73,,,Pseudouridine AS,['manual_no_smiles'],1,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribopyranosyl)-)",serjeant,,A,, -serjeant4807,O=c1ccn([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-4-3-17-8(7(15)6(4)14)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",pKa4,>13,,Conditions not stated,O5,Very uncertain,C73,,,Pseudouridine AS,['manual_no_smiles'],1,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribopyranosyl)-)",serjeant,,A,, -serjeant4808,O=c1[nH]cc([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7-/m1/s1",pKa1,9.19,30,,O5,Approximate,O5,,,Pseudouridine B,"['pubchem_name1', 'manual_only_one']",2,"Pyrimidine-2,4(1H,3H)-dione, 5-(α-D-ribofuranosyl)-)",serjeant,,A,, -serjeant4809,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1",pKa1,9.1,not_stated,I=0.05,O5,Uncertain,D53,,,Pseudouridine C,"['cirpy_name1', 'chemaxon_name1']",2,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribofuranosyl)-)",serjeant,,A,, -serjeant4809,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1",pKa2,12.5,not_stated,I=0.05,O5,Uncertain,D53,,,Pseudouridine C,"['cirpy_name1', 'chemaxon_name1']",2,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribofuranosyl)-)",serjeant,,A,, -serjeant4809,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1",pKa1,8.97,30,I=0.05,O5,Approximate,O5,,,Pseudouridine C,"['cirpy_name1', 'chemaxon_name1']",2,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribofuranosyl)-)",serjeant,,A,, -serjeant4809,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1",pKa1,9,,Conditions not stated,E3bg,Uncertain,C27,,,Pseudouridine C,"['cirpy_name1', 'chemaxon_name1']",2,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribofuranosyl)-)",serjeant,,A,, -serjeant4810,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",pKa1,9.2,20,I=1.0(NaNO3),E3bg,Approximate,F19,,,Uridine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidine-2,4(1H,3H)-dione, 1-(β-D-ribofuranosyl)-",serjeant,,A,, -serjeant4810,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",pKa1,9.25,25,titrant (CH3)4NOH,E3bg,Approximate,J16,,,Uridine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidine-2,4(1H,3H)-dione, 1-(β-D-ribofuranosyl)-",serjeant,,A,, -serjeant4811,Cc1nc(=S)c2c([nH]1)CCCC2,"InChI=1S/C9H12N2S/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H2,1H3,(H,10,11,12)",pKaH1,2.35,20,"C<0.001, I=0.01, mixed constant",O5,Uncertain,B134,,,"quinazoline-4(1H)-thione, 5,6,7,8-tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4811,Cc1nc(=S)c2c([nH]1)CCCC2,"InChI=1S/C9H12N2S/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H2,1H3,(H,10,11,12)",pKa1,8.91,20,"C<0.001, I=0.01, mixed constant",O5,Approximate,B134,,,"quinazoline-4(1H)-thione, 5,6,7,8-tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4812,NCCCc1ccccc1O,"InChI=1S/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6,11H,3,5,7,10H2",pKa1(OH),9.51,25,"I=0.1 (KCl), mixed constant",O5,Approximate,E20,,,"phenol, 2-(3-aminopropyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4813,CN(C)Cc1ccccc1O,"InChI=1S/C9H13NO/c1-10(2)7-8-5-3-4-6-9(8)11/h3-6,11H,7H2,1-2H3",pKa1(OH),8.62,25,"I=0.1 (KCl), mixed constant",O5,Approximate,E19,,,"phenol, 2-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4813,CN(C)Cc1ccccc1O,"InChI=1S/C9H13NO/c1-10(2)7-8-5-3-4-6-9(8)11/h3-6,11H,7H2,1-2H3",pKa1,8.53,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4814,CN(C)Cc1cccc(O)c1,"InChI=1S/C9H13NO/c1-10(2)7-8-4-3-5-9(11)6-8/h3-6,11H,7H2,1-2H3",pKa1(OH),8.88,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"phenol, 3-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4815,CN(C)Cc1ccc(O)cc1,"InChI=1S/C9H13NO/c1-10(2)7-8-3-5-9(11)6-4-8/h3-6,11H,7H2,1-2H3",pKa1(OH),8.83,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"phenol, 4-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4816,CN(C)c1ccc(C(=O)NN)cc1,"InChI=1S/C9H13N3O/c1-12(2)8-5-3-7(4-6-8)9(13)11-10/h3-6H,10H2,1-2H3,(H,11,13)",pKa1(NH),13.03,25,Mixed constant (?),O5,Uncertain,"T43, T44",,,"benzohydrazide, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4817,CCN(O)N=Nc1ccc(C)cc1,"InChI=1S/C9H13N3O/c1-3-12(13)11-10-9-6-4-8(2)5-7-9/h4-7,13H,3H2,1-2H3",pKa1,12.67,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 3-ethyl-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4818,CCCN(O)N=Nc1ccccc1,"InChI=1S/C9H13N3O/c1-2-8-12(13)11-10-9-6-4-3-5-7-9/h3-7,13H,2,8H2,1H3",pKa1,12.39,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 1-phenyl-3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4819,CN(C)Cc1cccc(O)c1O,"InChI=1S/C9H13NO2/c1-10(2)6-7-4-3-5-8(11)9(7)12/h3-5,11-12H,6H2,1-2H3",pKa1,8.01,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"1,2-Benzenediol, 3-(N,N-dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4820,O=C(O)C#CCN1CCCCC1,"InChI=1S/C9H13NO2/c11-9(12)5-4-8-10-6-2-1-3-7-10/h1-3,6-8H2,(H,11,12)",pKaH1,1.78,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4820,O=C(O)C#CCN1CCCCC1,"InChI=1S/C9H13NO2/c11-9(12)5-4-8-10-6-2-1-3-7-10/h1-3,6-8H2,(H,11,12)",pKa1,8.03,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4821,CCN(O)N=Nc1ccc(OC)cc1,"InChI=1S/C9H13N3O2/c1-3-12(13)11-10-8-4-6-9(14-2)7-5-8/h4-7,13H,3H2,1-2H3",pKa1,12.85,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 3-ethyl-1-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4822,Nc1nc(=O)[nH]cc1C1CCCC1O,"InChI=1S/C9H13N3O2/c10-8-6(4-11-9(14)12-8)5-2-1-3-7(5)13/h4-5,7,13H,1-3H2,(H3,10,11,12,14)",pKa1,4.49,,Conditions not stated,O5,Uncertain,F20,,,"pyrimidin-2(1H)-one, 4-amino-5-(2'-hydroxycyclopentyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4823,NC1=NC2=C(CCCC2)C(C(=O)O)N1,"InChI=1S/C9H13N3O2/c10-9-11-6-4-2-1-3-5(6)7(12-9)8(13)14/h7H,1-4H2,(H,13,14)(H3,10,11,12)",pKaH1,2.71,20,"C=0.0001, I=0.01",O5,Approximate,A75,,,"4-Quinazolinecarboxylic acid, 2-amino-3,4,5,6,7,8-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4823,NC1=NC2=C(CCCC2)C(C(=O)O)N1,"InChI=1S/C9H13N3O2/c10-9-11-6-4-2-1-3-5(6)7(12-9)8(13)14/h7H,1-4H2,(H,13,14)(H3,10,11,12)",pKa1,12.22,20,"C=0.0001, I=0.01",O5,Approximate,A75,,,"4-Quinazolinecarboxylic acid, 2-amino-3,4,5,6,7,8-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4824,O=C(O)C12CCC(Br)(CC1)CC2,"InChI=1S/C9H13BrO2/c10-9-4-1-8(2-5-9,3-6-9)7(11)12/h1-6H2,(H,11,12)",pKa1,4.619,25,,"E3bg, D4",Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.2]octane-1-carboxylic acid, 4-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4825,CN(C)Cc1cc(O)c(O)c(O)c1,"InChI=1S/C9H13NO3/c1-10(2)5-6-3-7(11)9(13)8(12)4-6/h3-4,11-13H,5H2,1-2H3",pKa1,8.26,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"1,2,3-Benzenetriol, 5-(N,N-dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4826,CNC[C@H](O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",pKaH1([-] isomer),2.75,0,"I=0.06(KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Adrenaline,serjeant,,AH,, -serjeant4826,CNC[C@H](O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",pKa1([-] isomer),9.61,0,"I=0.06(KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Adrenaline,serjeant,,A,, -serjeant4826,CNC[C@H](O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",pKa2([-] isomer),10.98,0,"I=0.06(KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Adrenaline,serjeant,,A,, -serjeant4826,CNC[C@H](O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",pKa1([+] isomer),9.17,0,"I=0.06(KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Adrenaline,serjeant,,A,, -serjeant4826,CNC[C@H](O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",pKa2([+] isomer),10.57,0,"I=0.06(KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Adrenaline,serjeant,,A,, -serjeant4826,CNC[C@H](O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",pKa1([+] isomer),8.64,25,"I=0.06(KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Adrenaline,serjeant,,A,, -serjeant4826,CNC[C@H](O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",pKa2([+] isomer),9.96,25,"I=0.06(KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Adrenaline,serjeant,,A,, -serjeant4827,CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)O)n1,"InChI=1S/C9H13N5O4/c1-14(2)9-12-6(8(17)18)5(10)7(13-9)11-3-4(15)16/h3,10H2,1-2H3,(H,15,16)(H,17,18)(H,11,12,13)",pKa1,9.85,20,"C=0.005, mixed constant;",E3bg,Uncertain,C59,pK assignment discussed,,"acetic acid, 2-(5-amino-4-carboxy-2-dimethylaminopyrimidin-6-yl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,4.09,20,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,,A,, -serjeant4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,4.23,20,"I=1.0(NaNO3), mixed constant",E3bg,Approximate,F19,,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,,A,, -serjeant4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,4.19,10,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,,A,, -serjeant4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,3.99,30,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,,A,, -serjeant4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,3.89,40,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,,A,, -serjeant4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,3.81,50,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,,A,, -serjeant4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,3.73,60,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,,A,, -serjeant4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,3.65,70,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,,A,, -serjeant4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,3.58,80,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,,A,, -serjeant4829,O=C(O)CN1C(C(=O)O)CCCC1C(=O)O,"InChI=1S/C9H13NO6/c11-7(12)4-10-5(8(13)14)2-1-3-6(10)9(15)16/h5-6H,1-4H2,(H,11,12)(H,13,14)(H,15,16)",pKa1,2.71,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T30,,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4829,O=C(O)CN1C(C(=O)O)CCCC1C(=O)O,"InChI=1S/C9H13NO6/c11-7(12)4-10-5(8(13)14)2-1-3-6(10)9(15)16/h5-6H,1-4H2,(H,11,12)(H,13,14)(H,15,16)",pKa2,9.33,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T30,,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4829,O=C(O)CN1C(C(=O)O)CCCC1C(=O)O,"InChI=1S/C9H13NO6/c11-7(12)4-10-5(8(13)14)2-1-3-6(10)9(15)16/h5-6H,1-4H2,(H,11,12)(H,13,14)(H,15,16)",pKaH1,1.3,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,T30,,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,25 (assumed), -serjeant4829,O=C(O)CN1C(C(=O)O)CCCC1C(=O)O,"InChI=1S/C9H13NO6/c11-7(12)4-10-5(8(13)14)2-1-3-6(10)9(15)16/h5-6H,1-4H2,(H,11,12)(H,13,14)(H,15,16)",pKa1,2.71,25,"C=0.001-0.002, I=0.1(KNO3), concentration constants",E3bg,Approximate,K68,,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4829,O=C(O)CN1C(C(=O)O)CCCC1C(=O)O,"InChI=1S/C9H13NO6/c11-7(12)4-10-5(8(13)14)2-1-3-6(10)9(15)16/h5-6H,1-4H2,(H,11,12)(H,13,14)(H,15,16)",pKa2,9.33,25,"C=0.001-0.002, I=0.1(KNO3), concentration constants",E3bg,Approximate,K68,,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4829,O=C(O)CN1C(C(=O)O)CCCC1C(=O)O,"InChI=1S/C9H13NO6/c11-7(12)4-10-5(8(13)14)2-1-3-6(10)9(15)16/h5-6H,1-4H2,(H,11,12)(H,13,14)(H,15,16)",pKaH1,1.3,25,"C=0.001-0.002, I=0.1(KNO3), concentration constants",E3bg,Uncertain,K68,,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,25 (assumed), -serjeant4831,O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKaH1,2.1,20,,E,,E22,,,"3-Azaheptanedioic acid, 4-carboxy-3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4831,O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa1,2.7,20,,E,,E22,,,"3-Azaheptanedioic acid, 4-carboxy-3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4831,O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa2,4.8,20,,E,,E22,,,"3-Azaheptanedioic acid, 4-carboxy-3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4831,O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa3,9.66,20,,E,,E22,,,"3-Azaheptanedioic acid, 4-carboxy-3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4832,NC(CS)Cc1ccccc1,"InChI=1S/C9H13NS/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2",pKaH1,7.93,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"1-Propanethiol, 2-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4832,NC(CS)Cc1ccccc1,"InChI=1S/C9H13NS/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2",pKa1,10.29,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"1-Propanethiol, 2-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4833,NCC(S)Cc1ccccc1,"InChI=1S/C9H13NS/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2",pKaH1,8,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4833,NCC(S)Cc1ccccc1,"InChI=1S/C9H13NS/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2",pKa1,11.04,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4833a,C[N+](C)(C)c1ccccc1O,"InChI=1S/C9H13NO/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,1-3H3/p+1",pKa1,7.43,25,"(cation) I=0.1 (KCl), mixed constant -(anion=iodide)",E3bg,Approximate,E20,,,"phenol, 2-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4834,C[N+](C)(C)c1cccc(O)c1,"InChI=1S/C9H13NO/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3/p+1",pKa1,8.06,25,(cation) (Anion=chloride),O5,Approximate,K40,,,"phenol, 3-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4834,C[N+](C)(C)c1cccc(O)c1,"InChI=1S/C9H13NO/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3/p+1",pKa1,8.12,25,"(cation), I=0.1 (KCl), mixed constant (anion=iodide)",E3bg,Approximate,E20,,,"phenol, 3-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4834,C[N+](C)(C)c1cccc(O)c1,"InChI=1S/C9H13NO/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3/p+1",pKa1,8.03,not_stated,"(cation), I=0.01, (anion=iodide)",E3ag,Uncertain,O2,,,"phenol, 3-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4834,C[N+](C)(C)c1cccc(O)c1,"InChI=1S/C9H13NO/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3/p+1",pKa1,8.04,25,"(cation), (Anion=p-toluenesulfonate)",E3ag,Approximate,B103,,,"phenol, 3-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4835,C[N+](C)(C)c1ccc(O)cc1,"InChI=1S/C9H13NO/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3/p+1",pKa1,8.35,25,(cation) (Anion=chloride),O5,Approximate,K40,,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4835,C[N+](C)(C)c1ccc(O)cc1,"InChI=1S/C9H13NO/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3/p+1",pKa1,8.34,25,(cation) (Anion=chloride),O5,Uncertain,W12,,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4835,C[N+](C)(C)c1ccc(O)cc1,"InChI=1S/C9H13NO/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3/p+1",pKa1,8.9,25,(cation),O5,Uncertain,W12,,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O -serjeant4835,C[N+](C)(C)c1ccc(O)cc1,"InChI=1S/C9H13NO/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3/p+1",pKa1,8.3,25,"(cation) I=0.1 (KCl), mixed constant (anion=iodide)",E3bg,Approximate,E20,,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4835,C[N+](C)(C)c1ccc(O)cc1,"InChI=1S/C9H13NO/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3/p+1",pKa1,8.21,not_stated,"(cation) I=0.01, (anion=iodide)",E3ag,Uncertain,O2,,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4835,C[N+](C)(C)c1ccc(O)cc1,"InChI=1S/C9H13NO/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3/p+1",pKa1,8.34,25,(cation) (Anion=p-toluenesulfonate),E3ag,Approximate,B103,,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4836,Cn1cc(C(C)(C)C)c(=O)[nH]c1=O,"InChI=1S/C9H14N2O2/c1-9(2,3)6-5-11(4)8(13)10-7(6)12/h5H,1-4H3,(H,10,12,13)",pKa1,10.8,,,,,D48,,,"pyrimidine-2,4(1H,3H)-dione, 5-tert-butyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4837,Cn1c(=O)[nH]cc(C(C)(C)C)c1=O,"InChI=1S/C9H14N2O2/c1-9(2,3)6-5-10-8(13)11(4)7(6)12/h5H,1-4H3,(H,10,13)",pKa1,10.9,,,,,D48,,,"pyrimidine-2,4(1H,3H)-dione, 5-tert-butyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4838,CCC1(CC)C(=O)NC(=O)N(C)C1=O,"InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)",pKa1,8.45,,Conditions not stated,O5,Uncertain,F32,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-1-methyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Metharbital,serjeant,,A,, -serjeant4838,CCC1(CC)C(=O)NC(=O)N(C)C1=O,"InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)",pKa1,8.2,,Conditions not stated,O5,Uncertain,B189,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-1-methyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Metharbital,serjeant,,A,, -serjeant4839,CCC1(C(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C9H14N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",pKa1,8.01,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4840,CCOC(OCC)c1cnc(=O)[nH]c1,"InChI=1S/C9H14N2O3/c1-3-13-8(14-4-2)7-5-10-9(12)11-6-7/h5-6,8H,3-4H2,1-2H3,(H,10,11,12)",pKa1,7.8,not_stated,C=0.01,E3bg,Uncertain,C58,,,"pyrimidin-2(1H)-one, 5-diethoxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4841,CC(C)C(C#N)(C(=O)O)C(C)C,"InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)",pKa1,2.556,25,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4841,CC(C)C(C#N)(C(=O)O)C(C)C,"InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)",pKa1,2.393,5,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4841,CC(C)C(C#N)(C(=O)O)C(C)C,"InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)",pKa1,2.432,10,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4841,CC(C)C(C#N)(C(=O)O)C(C)C,"InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)",pKa1,2.473,15,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4841,CC(C)C(C#N)(C(=O)O)C(C)C,"InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)",pKa1,2.514,20,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4841,CC(C)C(C#N)(C(=O)O)C(C)C,"InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)",pKa1,2.598,30,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4841,CC(C)C(C#N)(C(=O)O)C(C)C,"InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)",pKa1,2.64,35,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4841,CC(C)C(C#N)(C(=O)O)C(C)C,"InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)",pKa1,2.683,40,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4841,CC(C)C(C#N)(C(=O)O)C(C)C,"InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)",pKa1,2.726,45,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4842,O=C(O)CCN(CCC(=O)O)CCC(=O)O,"InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16)",pKaH1,3.67,30,"I=0.1(KCl), concentration constants",E3bg,Uncertain,C24,,,"3,3',3""-Nitrilotripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4842,O=C(O)CCN(CCC(=O)O)CCC(=O)O,"InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16)",pKa1,4.24,30,"I=0.1(KCl), concentration constants",E3bg,Uncertain,C24,,,"3,3',3""-Nitrilotripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4842,O=C(O)CCN(CCC(=O)O)CCC(=O)O,"InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16)",pKa2,9.3,30,"I=0.1(KCl), concentration constants",E3bg,Uncertain,C24,,,"3,3',3""-Nitrilotripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4843,O=C(O)CCP(CCC(=O)O)CCC(=O)O,"InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)",pKaH1,2.89,25,C=0.01,"E3bg, R3",Approximate,L59,,,"3,3',3""-Phosphinidynetripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4843,O=C(O)CCP(CCC(=O)O)CCC(=O)O,"InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)",pKa1,3.81,25,C=0.01,"E3bg, R3",Approximate,L59,,,"3,3',3""-Phosphinidynetripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4843,O=C(O)CCP(CCC(=O)O)CCC(=O)O,"InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)",pKa2,4.7,25,C=0.01,"E3bg, R3",Approximate,L59,,,"3,3',3""-Phosphinidynetripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4843,O=C(O)CCP(CCC(=O)O)CCC(=O)O,"InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)",pKa3,8.42,25,C=0.01,"E3bg, R3",Approximate,L59,,,"3,3',3""-Phosphinidynetripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4844,CC(=NO)C(=O)CN1CCCCC1,"InChI=1S/C9H16N2O2/c1-8(10-13)9(12)7-11-5-3-2-4-6-11/h13H,2-7H2,1H3",pKaH1,8.15,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)",E,,U9,,,"2-Butanone, 3-hydroxyimino-1-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4844,CC(=NO)C(=O)CN1CCCCC1,"InChI=1S/C9H16N2O2/c1-8(10-13)9(12)7-11-5-3-2-4-6-11/h13H,2-7H2,1H3",pKa1,9.78,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)",E,,U9,,,"2-Butanone, 3-hydroxyimino-1-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4845,CC(=O)C(CN1CCCCC1)=NO,"InChI=1S/C9H16N2O2/c1-8(12)9(10-13)7-11-5-3-2-4-6-11/h13H,2-7H2,1H3",pKaH1,7.15,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"2-Butanone, 3-hydroxyimino-4-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4845,CC(=O)C(CN1CCCCC1)=NO,"InChI=1S/C9H16N2O2/c1-8(12)9(10-13)7-11-5-3-2-4-6-11/h13H,2-7H2,1H3",pKaH1,6.96,25,"C=0.0025-0.005, I=0.1(KNO3)",E,,U9,,,"2-Butanone, 3-hydroxyimino-4-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4845,CC(=O)C(CN1CCCCC1)=NO,"InChI=1S/C9H16N2O2/c1-8(12)9(10-13)7-11-5-3-2-4-6-11/h13H,2-7H2,1H3",pKa1,10.65,25,"C=0.0025-0.005, I=0.1(KNO3)",E,,U9,,,"2-Butanone, 3-hydroxyimino-4-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4846,Nc1ncc(Sc2ccccc2N)c(O)n1,"InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)",pKa1,3.12,25,Mixed constant,E3bg,Uncertain,Z3,,,"1,2-Dicarbadodecaborane(12)-1-carboxylic acid, 2-phenyl-",['manual_no_smiles'],1,"Barenecarboxylic acid, phenyl",serjeant,,A,, -serjeant4847,CCOC(=O)NCCN(CC(=O)O)CC(=O)O,"InChI=1S/C9H16N2O6/c1-2-17-9(16)10-3-4-11(5-7(12)13)6-8(14)15/h2-6H2,1H3,(H,10,16)(H,12,13)(H,14,15)",pKaH1,2.2,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S40,,,"3,6-Diazaheptanoic acid, 3-carboxymethyl-7-ethoxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4847,CCOC(=O)NCCN(CC(=O)O)CC(=O)O,"InChI=1S/C9H16N2O6/c1-2-17-9(16)10-3-4-11(5-7(12)13)6-8(14)15/h2-6H2,1H3,(H,10,16)(H,12,13)(H,14,15)",pKa1,8.57,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S40,,,"3,6-Diazaheptanoic acid, 3-carboxymethyl-7-ethoxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4849,CC(=NO)C(CN1CCCCC1)=NO,"InChI=1S/C9H17N3O2/c1-8(10-13)9(11-14)7-12-5-3-2-4-6-12/h13-14H,2-7H2,1H3",pKa1,8.47,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)",E,,U9,,,"2,3-Butanedione dioxime, 1-piperidino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4849,CC(=NO)C(CN1CCCCC1)=NO,"InChI=1S/C9H17N3O2/c1-8(10-13)9(11-14)7-12-5-3-2-4-6-12/h13-14H,2-7H2,1H3",pKa2,10.6,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)",E,,U9,,,"2,3-Butanedione dioxime, 1-piperidino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4851,CCCCCCCCOC(=S)S,"InChI=1S/C9H18OS2/c1-2-3-4-5-6-7-8-10-9(11)12/h2-8H2,1H3,(H,11,12)",pKa1,3.77,,,,,H27,,,"methanedithioic acid, octyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, octyl",serjeant,,A,, -serjeant4852,CCCCCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C9H18N2O4/c1-2-3-4-5-6-7-8-9(10(12)13)11(14)15/h9H,2-8H2,1H3",pKa1,5.5,not_stated,Extrapolated from values in ethanol/water,E3bg,Uncertain,N36,,,"nonane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, ethanol/water -serjeant4853,NC(CCCCNCC(N)C(=O)O)C(=O)O,"InChI=1S/C9H19N3O4/c10-6(8(13)14)3-1-2-4-12-5-7(11)9(15)16/h6-7,12H,1-5,10-11H2,(H,13,14)(H,15,16)",pKaH3,<1.5,,Conditions not stated,E3bg,Uncertain,B87,,,"4-Azadecanedioic acid, 2,9-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4853,NC(CCCCNCC(N)C(=O)O)C(=O)O,"InChI=1S/C9H19N3O4/c10-6(8(13)14)3-1-2-4-12-5-7(11)9(15)16/h6-7,12H,1-5,10-11H2,(H,13,14)(H,15,16)",pKaH2,2.2,,Conditions not stated,E3bg,Uncertain,B87,,,"4-Azadecanedioic acid, 2,9-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4853,NC(CCCCNCC(N)C(=O)O)C(=O)O,"InChI=1S/C9H19N3O4/c10-6(8(13)14)3-1-2-4-12-5-7(11)9(15)16/h6-7,12H,1-5,10-11H2,(H,13,14)(H,15,16)",pKaH1,6.5,,Conditions not stated,E3bg,Uncertain,B87,,,"4-Azadecanedioic acid, 2,9-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4853,NC(CCCCNCC(N)C(=O)O)C(=O)O,"InChI=1S/C9H19N3O4/c10-6(8(13)14)3-1-2-4-12-5-7(11)9(15)16/h6-7,12H,1-5,10-11H2,(H,13,14)(H,15,16)",pKa1,8.8,,Conditions not stated,E3bg,Uncertain,B87,,,"4-Azadecanedioic acid, 2,9-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4853,NC(CCCCNCC(N)C(=O)O)C(=O)O,"InChI=1S/C9H19N3O4/c10-6(8(13)14)3-1-2-4-12-5-7(11)9(15)16/h6-7,12H,1-5,10-11H2,(H,13,14)(H,15,16)",pKa2,9.9,,Conditions not stated,E3bg,Uncertain,B87,,,"4-Azadecanedioic acid, 2,9-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4854,CCCCN(CCCC)C(=S)S,"InChI=1S/C9H19NS2/c1-3-5-7-10(9(11)12)8-6-4-2/h3-8H2,1-2H3,(H,11,12)",pKa1,5.24,,C=0.1,E,,T65,,,"methanedithioic acid, dibutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N,N-dibutyl",serjeant,,A,, -serjeant4855,CCCCC(CC)CNC(=S)S,"InChI=1S/C9H19NS2/c1-3-5-6-8(4-2)7-10-9(11)12/h8H,3-7H2,1-2H3,(H2,10,11,12)",pKa1,3.3,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,T66,,,"methanedithioic acid, 2-ethylhexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-2-ethylhexyl",serjeant,,A,, -serjeant4855,CCCCC(CC)CNC(=S)S,"InChI=1S/C9H19NS2/c1-3-5-6-8(4-2)7-10-9(11)12/h8H,3-7H2,1-2H3,(H2,10,11,12)",pKa1,3.4,21,(Compound unstable in acid solution),E,Uncertain,T66,,,"methanedithioic acid, 2-ethylhexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-2-ethylhexyl",serjeant,,A,21 (assumed), -serjeant4856,CCCCNC(C)(C)C(C)=NO,"InChI=1S/C9H20N2O/c1-5-6-7-10-9(3,4)8(2)11-12/h10,12H,5-7H2,1-4H3",pKa1,9.09,25,I=0.002,CAL,Uncertain,W8,Thermodynamic quantities are also given,,"2-Butanone oxime, 3-butylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4858,Oc1c(Cl)cc(Cl)c2cccnc12,"InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pKaH1,2.89,25,"C=0.002, I=0.5",E3bg,Approximate,T57,Thermodynamic quantities are also given,,"8-Quinolinol, 5,7-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant4858,Oc1c(Cl)cc(Cl)c2cccnc12,"InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pKa1,7.62,25,"C=0.002, I=0.5",E3bg,Approximate,T57,Thermodynamic quantities are also given,,"8-Quinolinol, 5,7-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4858,Oc1c(Cl)cc(Cl)c2cccnc12,"InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pK(excited),-8.2,not_stated,"pK for first excited singlet state -In aq. H2SO4, Ho scale",FLU,Uncertain,S29,,,"8-Quinolinol, 5,7-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,,H2SO4 -serjeant4859,Oc1c(Br)cc(Br)c2cccnc12,"InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pKaH1,5.85,,"pK for first excited singlet state -In aq. H2SO4, Ho scale",O,,A49,,,"8-Quinolinol, 5,7-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,,H2SO4 -serjeant4859,Oc1c(Br)cc(Br)c2cccnc12,"InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pKa1,9.56,,"pK for first excited singlet state -In aq. H2SO4, Ho scale",O,,A49,,,"8-Quinolinol, 5,7-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,H2SO4 -serjeant4859,Oc1c(Br)cc(Br)c2cccnc12,"InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pK(excited),-7.6,not_stated,"pK for first excited singlet state -In aq. H2SO4, Ho scale",FLU,Uncertain,S29,,,"8-Quinolinol, 5,7-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,,H2SO4 -serjeant4860,O=C(O)c1nc2ccccc2nc1Cl,"InChI=1S/C9H5ClN2O2/c10-8-7(9(13)14)11-5-3-1-2-4-6(5)12-8/h1-4H,(H,13,14)",pKa3,1.83,25,"C=0.01, I=0.1(NaClO4), mixed constant",E3bg,Approximate,D61,,,"2-Quinoxalinecarboxylic acid, 3-chloro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4861,Oc1ccc(Cl)c2cccnc12,"InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pK(excited),-9,not_stated,"pK for first excited singlet state -In aq. H2SO4, Ho scale",FLU,Uncertain,S29,,,"8-Quinolinol, 5-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,,H2SO4 -serjeant4862,Oc1ccc(Br)c2cccnc12,"InChI=1S/C9H6BrNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pK(excited),-7.8,not_stated,"pK for first excited singlet state In aq. H2SO4, Ho scale",FLU,Uncertain,S29,,,"8-Quinolinol, 5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,,H2SO4 -serjeant4863,Oc1ccc(I)c2cccnc12,"InChI=1S/C9H6INO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pK(excited),-6.7,not_stated,"pK for first excited singlet state In aq. H2SO4, Ho scale",FLU,Uncertain,S29,,,"8-Quinolinol, 5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,,H2SO4 -serjeant4864,Oc1ccc(F)c2cccnc12,"InChI=1S/C9H6FNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pK(excited),-11,not_stated,"pK for first excited singlet state In aq. H2SO4, Ho scale",FLU,Uncertain,S29,,,"8-Quinolinol, 5-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,other,,H2SO4 -serjeant4865,O=C(O)c1cc2cc(Br)ccc2[nH]1,"InChI=1S/C9H6BrNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)",pK(NH),16.1,25,"In aq. KOH, H_scale",O7,Uncertain,Y2,,,"2-Indolecarboxylic acid, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,KOH -serjeant4866,O=c1o[nH]c(-c2ccccc2)c1Br,"InChI=1S/C9H6BrNO2/c10-7-8(11-13-9(7)12)6-4-2-1-3-5-6/h1-5,11H",pKa1,2.3,20,,O5,Uncertain,B110,,,"isoxazol-5(2H)-one, 4-bromo-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4867,Fc1ccc(S)c2ncccc12,"InChI=1S/C9H6FNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pK(NH+),1.97,,I=0.013,O&E,,B17,,,"8-Quinolinethiol, 5-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,other,, -serjeant4867,Fc1ccc(S)c2ncccc12,"InChI=1S/C9H6FNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pK(SH),7.44,,I=0.01,O&E,,B17,,,"8-Quinolinethiol, 5-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,other,, -serjeant4868,N#Cc1ccc(SCC(=O)O)cc1,"InChI=1S/C9H7NO2S/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,6H2,(H,11,12)",pKa1,3.12,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-cyanophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4870,O=C(O)CSc1cccc(C(F)(F)F)c1,"InChI=1S/C9H7F3O2S/c10-9(11,12)6-2-1-3-7(4-6)15-5-8(13)14/h1-4H,5H2,(H,13,14)",pKa1,3.3,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(3-trifluoromethylphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4871,O=S(=O)(O)c1ccc(S)c2ncccc12,"InChI=1S/C9H7NO3S2/c11-15(12,13)8-4-3-7(14)9-6(8)2-1-5-10-9/h1-5,14H,(H,11,12,13)",pK(SO3H),1.07,,Concentration constants,O5,,B16,,,"5-Quinolinesulfonic acid, 8-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant4871,O=S(=O)(O)c1ccc(S)c2ncccc12,"InChI=1S/C9H7NO3S2/c11-15(12,13)8-4-3-7(14)9-6(8)2-1-5-10-9/h1-5,14H,(H,11,12,13)",pK(SH),7.63,,Concentration constants,O5,,B16,,,"5-Quinolinesulfonic acid, 8-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, -serjeant4873,O=S(=O)(O)c1ccc2cccnc2c1O,"InChI=1S/C9H7NO4S/c11-9-7(15(12,13)14)4-3-6-2-1-5-10-8(6)9/h1-5,11H,(H,12,13,14)",pKa2,4.27,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4873,O=S(=O)(O)c1ccc2cccnc2c1O,"InChI=1S/C9H7NO4S/c11-9-7(15(12,13)14)4-3-6-2-1-5-10-8(6)9/h1-5,11H,(H,12,13,14)",pKa3,8.76,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4873,O=S(=O)(O)c1ccc2cccnc2c1O,"InChI=1S/C9H7NO4S/c11-9-7(15(12,13)14)4-3-6-2-1-5-10-8(6)9/h1-5,11H,(H,12,13,14)",pKa2,3.34,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4873,O=S(=O)(O)c1ccc2cccnc2c1O,"InChI=1S/C9H7NO4S/c11-9-7(15(12,13)14)4-3-6-2-1-5-10-8(6)9/h1-5,11H,(H,12,13,14)",pKa3,7.51,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4875,O=P(O)(O)Oc1cccc2cccnc12,"InChI=1S/C9H8NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H2,11,12,13)",pKaH1,4.17,25,I=0.1(KNO3),E3bg,Approximate,M118,,,8-Quinolinyl dihydrogen phosphate,"['chemaxon_name1', 'manual_only_one']",2,,serjeant,,AH,, -serjeant4875,O=P(O)(O)Oc1cccc2cccnc12,"InChI=1S/C9H8NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H2,11,12,13)",pKa1,6.42,25,I=0.1(KNO3),E3bg,Approximate,M118,,,8-Quinolinyl dihydrogen phosphate,"['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4875,O=P(O)(O)Oc1cccc2cccnc12,"InChI=1S/C9H8NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H2,11,12,13)",pKaH1,4.16,80,I=0.1(KNO3),,,M113,,,8-Quinolinyl dihydrogen phosphate,"['chemaxon_name1', 'manual_only_one']",2,,serjeant,,AH,, -serjeant4875,O=P(O)(O)Oc1cccc2cccnc12,"InChI=1S/C9H8NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H2,11,12,13)",pKa1,6.29,80,I=0.1(KNO3),,,M113,,,8-Quinolinyl dihydrogen phosphate,"['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4876,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,"InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)",pKa1(NH),7.23,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W34,,,"N-(2-Thiazolyl)benzenesulfonamide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4877,O=c1[nH]c(Cl)cc2c1CCCC2,"InChI=1S/C9H10ClNO/c10-8-5-6-3-1-2-4-7(6)9(12)11-8/h5H,1-4H2,(H,11,12)",pKaH1,-0.28,20,C=0.00005,O6,Uncertain,S74,,,"isoquinolin-1(2H)-one, 3-chloro-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4877,O=c1[nH]c(Cl)cc2c1CCCC2,"InChI=1S/C9H10ClNO/c10-8-5-6-3-1-2-4-7(6)9(12)11-8/h5H,1-4H2,(H,11,12)",pKa1,8.81,20,C=0.00005,O5,Approximate,S74,,,"isoquinolin-1(2H)-one, 3-chloro-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant4878,Cc1nc(SCC(=O)O)nc2c1ncn2C,"InChI=1S/C9H10N4O2S/c1-5-7-8(13(2)4-10-7)12-9(11-5)16-3-6(14)15/h4H,3H2,1-2H3,(H,14,15)",pKaH1,-2,20,"C<0.0001, I=0.01",O6,Uncertain,B138,,,"acetic acid, 2-(6,9-dimethylpurin-2-yl)thio-",['manual_inconsistent'],1,,serjeant,,AH,, -serjeant4878,Cc1nc(SCC(=O)O)nc2c1ncn2C,"InChI=1S/C9H10N4O2S/c1-5-7-8(13(2)4-10-7)12-9(11-5)16-3-6(14)15/h4H,3H2,1-2H3,(H,14,15)",pKa1,2.03,20,"C<0.0001, I=0.01",O5,Uncertain,B138,,,"acetic acid, 2-(6,9-dimethylpurin-2-yl)thio-",['manual_inconsistent'],1,,serjeant,,A,20 (assumed), -serjeant4879,CSc1ccccc1[Se]CC(=O)O,"InChI=1S/C9H10O2SSe/c1-12-7-4-2-3-5-8(7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.8,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-methylthiophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4880,CSc1ccc([Se]CC(=O)O)cc1,"InChI=1S/C9H10O2SSe/c1-12-7-2-4-8(5-3-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.83,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-methylthiophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4881,NC(Cc1ccc(O)c(F)c1)C(=O)O,"InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)",pKa2,8.4,22,,O5,Uncertain,A6,,,"propanoic acid, 2-amino-3-(3-fluoro-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4882,CCOP(=O)(O)COc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C9H10Cl3O4P/c1-2-16-17(13,14)5-15-9-4-7(11)6(10)3-8(9)12/h3-4H,2,5H2,1H3,(H,13,14)",pKa1,0.86,20,,O5,Approximate,P60,,,"Ethyl hydrogen (2,4,5-trichlorophenoxymethyl)phosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4883,Cc1cc2c(C)[nH+]ccc2s1.[Cl-],"InChI=1S/C9H9NS.ClH/c1-6-5-8-7(2)10-4-3-9(8)11-6;/h3-5H,1-2H3;1H",pKa1,6.43,20,,E3bg,Uncertain,D51,,,"thieno[3,2-c]pyridinium chloride, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4884,Cc1cc2sccc2c(C)[nH+]1.[Cl-],"InChI=1S/C9H9NS.ClH/c1-6-5-9-8(3-4-11-9)7(2)10-6;/h3-5H,1-2H3;1H",pKa1,6.75,20,,E3bg,Uncertain,D51,,,"thieno[3,2-c]pyridinium chloride, 4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4885,CC(=O)N(C)c1ccccc1S,"InChI=1S/C9H11NOS/c1-7(11)10(2)8-5-3-4-6-9(8)12/h3-6,12H,1-2H3",pKa1,5.6,25,I=0.01,O5,Uncertain,V13,,,"acetamide, N-(2-mercaptophenyl)-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, -serjeant4886,CCOP(=O)(O)COc1ccc(Cl)cc1Cl,"InChI=1S/C9H11Cl2O4P/c1-2-15-16(12,13)6-14-9-4-3-7(10)5-8(9)11/h3-5H,2,6H2,1H3,(H,12,13)",pKa1,0.92,20,,O5,Approximate,P60,,,"Ethyl hydrogen (2,4-dichlorophenoxymethyl)phosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4887,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Cl,"InChI=1S/C9H11ClN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1",pKa1,7.9,20,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 5-chloro-2'-deoxy-",['manual_inconsistent'],1,,serjeant,,A,20-22, -serjeant4888,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,"InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1",pKa1,7.9,20,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 5-bromo-2'-deoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20-22, -serjeant4888,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,"InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1",pKa1,8.1,,Conditions not stated,O5,Uncertain,L8,,,"uridine, 5-bromo-2'-deoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4889,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I,"InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1",pKa1,8.2,20,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 2'-deoxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,20-22, -serjeant4890,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,"InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1",pKa1,7.8,20,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 2'-deoxy-5-fluoro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,20-22, -serjeant4891,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Cl,"InChI=1S/C9H11ClN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1",pKa1,8.2,20,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 5-chloro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,20-22, -serjeant4892,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Br,"InChI=1S/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1",pKa1,8.2,20,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20-22, -serjeant4893,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I,"InChI=1S/C9H11IN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1",pKa1,8.5,20,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20-22, -serjeant4894,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F,"InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1",pKa1,7.75,20,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 5-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20-22, -serjeant4895,CN(C)Cc1cc(Cl)ccc1O,"InChI=1S/C9H12ClNO/c1-11(2)6-7-5-8(10)3-4-9(7)12/h3-5,12H,6H2,1-2H3",pKa1,7.95,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 4-chloro-2-(N,N-dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4896,CCCN(O)N=Nc1ccc(Cl)cc1,"InChI=1S/C9H12ClN3O/c1-2-7-13(14)12-11-9-5-3-8(10)4-6-9/h3-6,14H,2,7H2,1H3",pKa1,11.74,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 1-(4-chlorophenyl)-3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4897,CCCCn1c(=S)[nH]c2c[nH]c(=O)nc21,"InChI=1S/C9H12N4OS/c1-2-3-4-13-7-6(11-9(13)15)5-10-8(14)12-7/h5H,2-4H2,1H3,(H,11,15)(H,10,12,14)",pKa1,6.9,20,C=0.001,E3bg,Approximate,B128,,,"purin-2(1H)-one, 9-butyl-7,8-dihydro-8-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4899,CCOP(=O)(O)COc1ccccc1Cl,"InChI=1S/C9H12ClO4P/c1-2-14-15(11,12)7-13-9-6-4-3-5-8(9)10/h3-6H,2,7H2,1H3,(H,11,12)",pKa1,0.96,20,,O5,Approximate,P60,,,Ethyl hydrogen (2-chlorophenoxymethyl)phosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4900,CCOP(=O)(O)COc1ccc(Cl)cc1,"InChI=1S/C9H12ClO4P/c1-2-14-15(11,12)7-13-9-5-3-8(10)4-6-9/h3-6H,2,7H2,1H3,(H,11,12)",pKa1,0.93,20,,O5,Approximate,P60,,,Ethyl hydrogen (4-chlorophenoxymethyl)phosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4901,O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/t4-,6-,7-,8-/m1/s1",pKa1,8.2,,Conditions_not_stated,O5,Uncertain,L55,,,"pyrimidin-2(1H)-one, 3,4-dihydro-1-(β-D-ribofuranosyl)-4-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,4-Thiouridine,serjeant,,A,, -serjeant4902,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]1,"InChI=1S/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)/t4-,6-,7-,8-/m1/s1",pKa1,8.8,,I=0.1 (tetraethylammonium chloride),O5,Uncertain,L12,,,"pyrimidin-4(1H)-one, 2,3-dihydro-1-(β-D-ribofuranosyl)-2-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,2-Thiouridine,serjeant,,A,, -serjeant4904,C[N+](C)(C)c1ccc(O)c(Cl)c1,"InChI=1S/C9H12ClNO/c1-11(2,3)7-4-5-9(12)8(10)6-7/h4-6H,1-3H3/p+1",pKa1,6.62,25,"C=0.0001-0.0002, I=0.1, mixed constant",O5,Approximate,S76,,,"phenol, 2-chloro-4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4905,CCc1ccc(C=NO)[n+](C)c1.[I-],"InChI=1S/C9H12N2O.HI/c1-3-8-4-5-9(6-10-12)11(2)7-8;/h4-7H,3H2,1-2H3;1H",pKa1,8.1,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 5-ethyl-2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4906,Cc1cc(O)ccc1[S+](C)C.[I-],"InChI=1S/C9H12OS.HI/c1-7-6-8(10)4-5-9(7)11(2)3;/h4-6H,1-3H3;1H",pKa1,7.6,not_stated,I=0.01,E3ag,Uncertain,O2,,,"phenol, 4-dimethylsulfonio-3-methyl-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4907,Cc1ccc(O)cc1[S+](C)C.[I-],"InChI=1S/C9H12OS.HI/c1-7-4-5-8(10)6-9(7)11(2)3;/h4-6H,1-3H3;1H",pKa1,8.01,,I=0.01,E3ag,Uncertain,O2,,,"phenol, 3-dimethylsulfonio-4-methyl-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4908,CCCSP(=O)(O)c1ccccc1,"InChI=1S/C9H13O2PS/c1-2-8-13-12(10,11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,10,11)",pKa1,1.6,20,"C=0.005, mixed constant",E3bg,Uncertain,N28,,,S-Propyl hydrogen phenylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,, -serjeant4910,C[N+](C)(C)c1ccc(O)c([N+](=O)[O-])c1.[Cl-],"InChI=1S/C9H12N2O3.ClH/c1-11(2,3)7-4-5-9(12)8(6-7)10(13)14;/h4-6H,1-3H3;1H",pKa1,5.03,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"phenol, 2-nitro-4-trimethylammonio-, chloride-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4911,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H13N2O9P/c12-2-4-7(20-21(16,17)18)5(13)6(19-4)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5+,6+,7-/m1/s1",pKa4,9.4,,Conditions not stated,O5,Uncertain,D53,,,Pseudouridine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4911,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H13N2O9P/c12-2-4-7(20-21(16,17)18)5(13)6(19-4)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5+,6+,7-/m1/s1",pKa5,12.5,,Conditions not stated,O5,Uncertain,D53,,,Pseudouridine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4912,O=c1[nH]cc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1",pKa4,9.6,,Conditions not stated,O5,Uncertain,D53,,,Pseudouridine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4912,O=c1[nH]cc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1",pKa5,13,,Conditions not stated,O5,Uncertain,D53,,,Pseudouridine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4913,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa3,5.74,25,I=0.2(KNO3),E3bg,Approximate,A59,,,Uridine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4914,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa3,6.63,25,Metallic cations replaced by tetra-n-propylammonium ion,E3bg,Approximate,P61,Thermodynamic quantities are given,,Uridine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4914,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa4,9.71,20,I=0.015,E3bg,Approximate,A82,Thermodynamic quantities are derived from the results,,Uridine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4914,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa4,9.55,30,I=0.015,E3bg,Approximate,A82,Thermodynamic quantities are derived from the results,,Uridine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4914,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa4,9.38,40,I=0.015,E3bg,Approximate,A82,Thermodynamic quantities are derived from the results,,Uridine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4914,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa4,9.25,50,I=0.015,E3bg,Approximate,A82,Thermodynamic quantities are derived from the results,,Uridine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4916,C[N+](C)(C)c1cccc(O)c1.[Cl-],"InChI=1S/C9H13NO.ClH/c1-10(2,3)8-5-4-6-9(11)7-8;/h4-7H,1-3H3;1H",pKa1,8.06,25,(see also compound 4834),O5,Approximate,K40,,,"phenol, 3-trimethylammonio-, chloride-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4917,C[N+](C)(C)c1ccc(O)cc1.[Cl-],"InChI=1S/C9H13NO.ClH/c1-10(2,3)8-4-6-9(11)7-5-8;/h4-7H,1-3H3;1H",pKa1,8.35,25,(See also compound 4835),O5,Approximate,K40,,,"phenol, 4-trimethylammonio-, chloride-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4917,C[N+](C)(C)c1ccc(O)cc1.[Cl-],"InChI=1S/C9H13NO.ClH/c1-10(2,3)8-4-6-9(11)7-5-8;/h4-7H,1-3H3;1H",pKa1,8.34,25,(See also compound 4835),O5,Uncertain,W12,,,"phenol, 4-trimethylammonio-, chloride-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4917,C[N+](C)(C)c1ccc(O)cc1.[Cl-],"InChI=1S/C9H13NO.ClH/c1-10(2,3)8-4-6-9(11)7-5-8;/h4-7H,1-3H3;1H",pKa1,8.9,25,(See also compound 4835),O5,Uncertain,W12,,,"phenol, 4-trimethylammonio-, chloride-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,,D2O -serjeant4918,C[N+](C)(C)c1ccccc1O.[I-],"InChI=1S/C9H13NO.HI/c1-10(2,3)8-6-4-5-7-9(8)11;/h4-7H,1-3H3;1H",pKa1,7.43,25,"I=0.1(KCl), mixed constant (See also compound 4833a)",E3bg,Approximate,E20,,,"phenol, 2-trimethylammonio-, iodide-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4919,C[N+](C)(C)c1cccc(O)c1.[I-],"InChI=1S/C9H13NO.HI/c1-10(2,3)8-5-4-6-9(11)7-8;/h4-7H,1-3H3;1H",pKa1,8.12,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 3-trimethylammonio-, iodide-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4919,C[N+](C)(C)c1cccc(O)c1.[I-],"InChI=1S/C9H13NO.HI/c1-10(2,3)8-5-4-6-9(11)7-8;/h4-7H,1-3H3;1H",pKa1,8.03,not_stated,"I=0.01 -(See also compound 4834)",E3ag,Uncertain,O2,,,"phenol, 3-trimethylammonio-, iodide-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4920,C[N+](C)(C)c1ccc(O)cc1.[I-],"InChI=1S/C9H13NO.HI/c1-10(2,3)8-4-6-9(11)7-5-8;/h4-7H,1-3H3;1H",pKa1,8.3,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 4-trimethylammonio-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4920,C[N+](C)(C)c1ccc(O)cc1.[I-],"InChI=1S/C9H13NO.HI/c1-10(2,3)8-4-6-9(11)7-5-8;/h4-7H,1-3H3;1H",pKa1,8.21,not_stated,"I=0.01 -(See also compound 4835)",E3ag,Uncertain,O2,,,"phenol, 4-trimethylammonio-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4921,CN1C(=S)NC(=O)C12CCCCC2,"InChI=1S/C9H14N2OS/c1-11-8(13)10-7(12)9(11)5-3-2-4-6-9/h2-6H2,1H3,(H,10,12,13)",pKa1,9.25,18,I=0.01,O5,Uncertain,E4,,,"1,3-Diazaspiro[4.5]decan-4-one, 1-methyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18+3, -serjeant4922,CN1C(=O)C2(CCCCC2)NC1=S,"InChI=1S/C9H14N2OS/c1-11-7(12)9(10-8(11)13)5-3-2-4-6-9/h2-6H2,1H3,(H,10,13)",pKa1,11.23,18,I=0.01,O5,Uncertain,E4,,,"1,3-Diazaspiro[4.5]decan-4-one, 3-methyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18+3, -serjeant4923,CCCC(C)c1c(O)[nH]c(=S)[nH]c1=O,"InChI=1S/C9H14N2O2S/c1-3-4-5(2)6-7(12)10-9(14)11-8(6)13/h5H,3-4H2,1-2H3,(H3,10,11,12,13,14)",pKa1,2.47,28,"2% ethanol -Assignation of pK values is uncertain",O5,Uncertain,S14,,,"pyrimidin-4(1H)-one, 2,3-dihydro-6-hydroxy-5-(1-methylbutyl)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,"2% ethanol -Assignation" -serjeant4923,CCCC(C)c1c(O)[nH]c(=S)[nH]c1=O,"InChI=1S/C9H14N2O2S/c1-3-4-5(2)6-7(12)10-9(14)11-8(6)13/h5H,3-4H2,1-2H3,(H3,10,11,12,13,14)",pKa3,11.41,28,"2% ethanol -Assignation of pK values is uncertain",O5,Uncertain,S14,,,"pyrimidin-4(1H)-one, 2,3-dihydro-6-hydroxy-5-(1-methylbutyl)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,"2% ethanol -Assignation" -serjeant4924,O=P(O)(O)CCCNc1ccccc1,"InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)",pKaH1,2.1,,Conditions not stated,E3bg,Uncertain,C38,,,"propylphosphonic acid, 3-anilino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant4924,O=P(O)(O)CCCNc1ccccc1,"InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)",pKa2,7.15,,Conditions not stated,E3bg,Uncertain,C38,,,"propylphosphonic acid, 3-anilino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4924,O=P(O)(O)CCCNc1ccccc1,"InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)",pKa1,4.25,,Conditions not stated,E3bg,Uncertain,C38,,,"propylphosphonic acid, 3-anilino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4925,CN(Cc1ccccc1)C(=N)NP(=O)(O)O,"InChI=1S/C9H14N3O3P/c1-12(9(10)11-16(13,14)15)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H4,10,11,13,14,15)",pKaH1,-0.26,30.5,I=0.2(NaCl),KIN,Uncertain,A48,,,"1-Guanidinophosphonic acid, 3-benzyl-3-methyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,AH,, -serjeant4925,CN(Cc1ccccc1)C(=N)NP(=O)(O)O,"InChI=1S/C9H14N3O3P/c1-12(9(10)11-16(13,14)15)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H4,10,11,13,14,15)",pKa1,4.33,30.5,I=0.2(NaCl),E3bg,Approximate,A48,,,"1-Guanidinophosphonic acid, 3-benzyl-3-methyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,30.5 (assumed), -serjeant4925,CN(Cc1ccccc1)C(=N)NP(=O)(O)O,"InChI=1S/C9H14N3O3P/c1-12(9(10)11-16(13,14)15)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H4,10,11,13,14,15)",pKa2,11.5,30.5,I=0.2(NaCl),E3bg,Uncertain,A48,,,"1-Guanidinophosphonic acid, 3-benzyl-3-methyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,30.5 (assumed), -serjeant4926,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa2,4.32,25,I=0.2(KNO3),E3bg,Approximate,A59,,,Cytidine-2'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4926,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa3,6.02,25,I=0.2(KNO3),E3bg,Approximate,A59,,,Cytidine-2'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4927,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa2,4.21,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,B3,Thermodynamic quantities are also given,,Cytidine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4927,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa3,5.79,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,B3,Thermodynamic quantities are also given,,Cytidine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4928,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa2,4.48,20,"I=0.1-1.0 -Thermodynamic values are derived from the results","O5, R4",Approximate,W48,,,Cytidine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4928,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa3,6.62,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,P61,Thermodynamic quantities are also given,,Cytidine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4928,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa2,4.58,10,"I=0.1-1.0 -Thermodynamic values are derived from the results","O5, R4",Approximate,W48,,,Cytidine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4928,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa2,4.39,30,"I=0.1-1.0 -Thermodynamic values are derived from the results","O5, R4",Approximate,W48,,,Cytidine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4928,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa2,4.31,40,"I=0.1-1.0 -Thermodynamic values are derived from the results","O5, R4",Approximate,W48,,,Cytidine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4928,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa2,4.23,50,"I=0.1-1.0 -Thermodynamic values are derived from the results","O5, R4",Approximate,W48,,,Cytidine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4928,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa2,4.16,60,"I=0.1-1.0 -Thermodynamic values are derived from the results","O5, R4",Approximate,W48,,,Cytidine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4928,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa2,4.09,70,"I=0.1-1.0 -Thermodynamic values are derived from the results","O5, R4",Approximate,W48,,,Cytidine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4928,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa2,4.02,80,"I=0.1-1.0 -Thermodynamic values are derived from the results","O5, R4",Approximate,W48,,,Cytidine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4930,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa4,7.16,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,P61,Thermodynamic quantities are also given,,Uridine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4931,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa4,7.18,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,P61,Thermodynamic quantities are also given,,Cytidine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4932,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa5,7.58,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,P61,Thermodynamic quantities are also given,,Uridine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4932,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa6,10.2,25,C=0.0004,O5,Uncertain,S71,,,Uridine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4932,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa6,9.6,25,"I=0.1(NaClO4) -Formation of sodium complexes said to occur in the presence of NaClO4",O5,Uncertain,S71,,,Uridine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), -serjeant4933,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa5,7.65,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,P61,Thermodynamic quantities are also given,,Cytidine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4934,CC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-],"InChI=1S/C9H17NO4.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;/h8H,5-6H2,1-4H3;1H",pKa1,3.6,25,C=0.01,E3bg,Approximate,Y5,,,"butanoic acid, 3-acetoxy-4-trimethylammonio-, chloride-",['manual_inconsistent'],1,Acetylcarnitine,serjeant,,A,, -serjeant4935,CC[N+](C)(CC)CC(=NO)C(C)=O.[I-],"InChI=1S/C9H18N2O2.HI/c1-5-11(4,6-2)7-9(10-13)8(3)12;/h5-7H2,1-4H3;1H",pKa1,6.95,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"2-Butanone, 4-(N,N,N-diethylmethylammonio )-3-hydroxyimino-, iodide-","['OPSIN_nickname1', 'chemaxon_nickname1']",2,"N,N-Diethyl-N-methyl 2-hydroxyimino-3-oxobutylammonium iodide",serjeant,,A,, -serjeant4936,C[N+](C)(C)CCN(CC(=O)O)CC(=O)O.[Br-],"InChI=1S/C9H18N2O4.BrH/c1-11(2,3)5-4-10(6-8(12)13)7-9(14)15;/h4-7H2,1-3H3,(H-,12,13,14,15);1H",pKa1,2.32,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-(2-trimethylammonioethyl)-, bromide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4936,C[N+](C)(C)CCN(CC(=O)O)CC(=O)O.[Br-],"InChI=1S/C9H18N2O4.BrH/c1-11(2,3)5-4-10(6-8(12)13)7-9(14)15;/h4-7H2,1-3H3,(H-,12,13,14,15);1H",pKa2,5.45,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-(2-trimethylammonioethyl)-, bromide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4939,Oc1cc(I)c(Cl)c2cccnc12,"InChI=1S/C9H5ClINO/c10-8-5-2-1-3-12-9(5)7(13)4-6(8)11/h1-4,13H",pKa1,-7,not_stated,"pK for first excited singlet state -In aq. H2SO4, Ho scale",FLU,Uncertain,S29,,,"8-Quinolinol, 5-chloro-6-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,H2SO4 -serjeant4940,Oc1ccc(N=Nc2ncc(Br)s2)c(O)c1,"InChI=1S/C9H6BrN3O2S/c10-8-4-11-9(16-8)13-12-6-2-1-5(14)3-7(6)15/h1-4,14-15H",pKa2,10.5,not_stated,"I=0.1(NaClO4), mixed constant",O5,Uncertain,B185,,,"1,3-Benzenediol, 4-(5-bromo-2-thiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4941,O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12,"InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa2,2.91,25,I=2.0(NaCl),E,,C30,,,"5-Quinolinesulfonic acid, 7-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4941,O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12,"InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa3,6.91,25,I=2.0(NaCl),E,,C30,,,"5-Quinolinesulfonic acid, 7-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4942,O=S(=O)(O)c1cc(Cl)c2cccnc2c1O,"InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa2,3.87,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4942,O=S(=O)(O)c1cc(Cl)c2cccnc2c1O,"InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa3,8.46,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4942,O=S(=O)(O)c1cc(Cl)c2cccnc2c1O,"InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa2,2.29,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4942,O=S(=O)(O)c1cc(Cl)c2cccnc2c1O,"InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa3,6.57,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4943,O=S(=O)(O)c1cc(Br)c(O)c2ncccc12,"InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa2,3.22,25,I=2.0(NaCl),E,,C30,,,"5-Quinolinesulfonic acid, 7-bromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4943,O=S(=O)(O)c1cc(Br)c(O)c2ncccc12,"InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa3,6.93,25,I=2.0(NaCl),E,,C30,,,"5-Quinolinesulfonic acid, 7-bromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4944,O=S(=O)(O)c1cc(Br)c2cccnc2c1O,"InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa2,4.08,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 5-bromo-8-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4944,O=S(=O)(O)c1cc(Br)c2cccnc2c1O,"InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa3,8.56,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 5-bromo-8-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4944,O=S(=O)(O)c1cc(Br)c2cccnc2c1O,"InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa2,3.05,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 5-bromo-8-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4944,O=S(=O)(O)c1cc(Br)c2cccnc2c1O,"InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa3,6.91,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 5-bromo-8-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4945,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa1,2.22,25,C=0.002 I=0.5,E3bg & O5,Approximate,T57,Thermodynamic quantities are also given,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-",['manual_inconsistent'],1,Ferron,serjeant,,A,, -serjeant4945,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa2,6.9,25,C=0.002 I=0.5,E3bg & O5,Approximate,T57,Thermodynamic quantities are also given,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-",['manual_inconsistent'],1,Ferron,serjeant,,A,, -serjeant4945,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa1,2.5,25,C=0.005 I=0.1(KCl),E3bg,Approximate,L5,,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-",['manual_inconsistent'],1,Ferron,serjeant,,A,, -serjeant4945,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa2,7.11,25,C=0.005 I=0.1(KCl),E3bg,Approximate,L5,,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-",['manual_inconsistent'],1,Ferron,serjeant,,A,, -serjeant4945,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa1,2.41,25,I=0.1,O,,H56,,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-",['manual_inconsistent'],1,Ferron,serjeant,,A,, -serjeant4945,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa2,7.1,25,I=0.1,O,,H56,,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-",['manual_inconsistent'],1,Ferron,serjeant,,A,, -serjeant4945,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa1,2.96,25,I=2.0(NaCl),E,,C30,,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-",['manual_inconsistent'],1,Ferron,serjeant,,A,, -serjeant4945,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa2,6.46,25,I=2.0(NaCl),E,,C30,,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-",['manual_inconsistent'],1,Ferron,serjeant,,A,, -serjeant4946,O=S(=O)(O)c1cc(I)c2cccnc2c1O,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa2,4.17,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4946,O=S(=O)(O)c1cc(I)c2cccnc2c1O,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa3,8.66,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4946,O=S(=O)(O)c1cc(I)c2cccnc2c1O,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa2,2.99,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4946,O=S(=O)(O)c1cc(I)c2cccnc2c1O,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa3,6.49,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4950,N#CC(C#N)=C(C#N)NC(C#N)=C(C#N)C#N,InChI=1S/C10HN7/c11-1-7(2-12)9(5-15)17-10(6-16)8(3-13)4-14/h17H,pKa1,-5.8,25,,O6,Uncertain,B118,Thermodynamic quantities are also given,,"3-Azapenta-1,4-diene-1,1,2,4,5,5-hexacarbonitrile","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Bis(tricyanovinyl)amine,serjeant,,A,, -serjeant4952,O=c1c(O)c(-c2ccccc2)c1=O,"InChI=1S/C10H6O3/c11-8-7(9(12)10(8)13)6-4-2-1-3-5-6/h1-5,11H",pKa1,-0.22,not_stated,C=0.00003-0.00005,O6,Uncertain,P15,,,"cyclobutenedione, 3-hydroxy-4-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4952,O=c1c(O)c(-c2ccccc2)c1=O,"InChI=1S/C10H6O3/c11-8-7(9(12)10(8)13)6-4-2-1-3-5-6/h1-5,11H",pKa1,0.37,not_stated,C=0.00003-0.00005,O6,Uncertain,S91,,,"cyclobutenedione, 3-hydroxy-4-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4953,O=C1C=C(O)C(=O)c2ccccc21,"InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H",pKaH1,-5.6,25,"In aq. H2SO4, Ho scale",O6,Uncertain,B41,,,"1,4-Naphthoquinone, 2-hydroxy-",['manual_inconsistent'],1,Lawsone,serjeant,,AH,25+0.2,H2SO4 -serjeant4953,O=C1C=C(O)C(=O)c2ccccc21,"InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H",pKa1,4,25,"I=0.5(NaCl), concentration constant -Mean of E3bg & O5 determinations",O6,Approximate,B41,,,"1,4-Naphthoquinone, 2-hydroxy-",['manual_inconsistent'],1,Lawsone,serjeant,,A,25+0.2, -serjeant4953,O=C1C=C(O)C(=O)c2ccccc21,"InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H",pKa1,2.38,not_stated,I=0.1,O5,Uncertain,Z16,,,"1,4-Naphthoquinone, 2-hydroxy-",['manual_inconsistent'],1,Lawsone,serjeant,,A,, -serjeant4954,O=c1c(O)c(-c2ccc(O)cc2)c1=O,"InChI=1S/C10H6O4/c11-6-3-1-5(2-4-6)7-8(12)10(14)9(7)13/h1-4,11-12H",pKa1,1.85,20,,E3bg,Uncertain,B126,,,"cyclobutenedione, 3-hydroxy-4-(p-hydroxyphenyl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4954,O=c1c(O)c(-c2ccc(O)cc2)c1=O,"InChI=1S/C10H6O4/c11-6-3-1-5(2-4-6)7-8(12)10(14)9(7)13/h1-4,11-12H",pKa2,8.35,20,,E3bg,Uncertain,B126,,,"cyclobutenedione, 3-hydroxy-4-(p-hydroxyphenyl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4955,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O,"InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa1,1.87,25,,E,,I2,,,"1,2,4,5-Benzenetetracarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyromellitic acid,serjeant,,A,, -serjeant4955,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O,"InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa2,2.72,25,,E,,I2,,,"1,2,4,5-Benzenetetracarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyromellitic acid,serjeant,,A,, -serjeant4955,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O,"InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa3,4.3,25,,E,,I2,,,"1,2,4,5-Benzenetetracarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyromellitic acid,serjeant,,A,, -serjeant4955,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O,"InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa4,5.52,25,,E,,I2,,,"1,2,4,5-Benzenetetracarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyromellitic acid,serjeant,,A,, -serjeant4956,Oc1cccc2ccccc12,"InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H",pKa1,9.34,25,C=0.0001,"O5, R4",Approximate,M30,,,1-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4956,Oc1cccc2ccccc12,"InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H",pKa1,9.4,25,C=0.001,E3bg,Approximate,B155,,,1-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4956,Oc1cccc2ccccc12,"InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H",pKa1,9.39,25,C=0.001,O5a,Approximate,C79,,,1-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4956,Oc1cccc2ccccc12,"InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H",pKa1,9.34,21,I=0.02,O5,Approximate,G13,,,1-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4957,Oc1ccc2ccccc2c1,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",pKa1,9.57,25,C=0.001,E3bg,Approximate,B155,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4957,Oc1ccc2ccccc2c1,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",pKa1,9.58,21,I=0.02,O5,Approximate,G13,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4957,Oc1ccc2ccccc2c1,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",pKa1,9.51,25,C=0.0001,"O5, R4",Approximate,M30,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4957,Oc1ccc2ccccc2c1,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",pKa1,9.97,20,"C=0.02, mixed constant",E3bg,Approximate,M128,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4957,Oc1ccc2ccccc2c1,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",pKa1,9.47,25,"C=0.02, mixed constant",O5,Uncertain,W12,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4957,Oc1ccc2ccccc2c1,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",pKa1,10.06,25,"C=0.02, mixed constant",O5,Uncertain,W12,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant4957,Oc1ccc2ccccc2c1,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",pKa1,9.5,,Conditions not stated,O5,Uncertain,J2,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4957,Oc1ccc2ccccc2c1,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",pKa1(excited singlet),3.1,,First excited singlet state,FLU/O5,Uncertain,J2,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4957,Oc1ccc2ccccc2c1,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",pKa1(excited triplet),8.1,,Lowest triplet state,Flash Photolysis,Uncertain,J2,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4957,Oc1ccc2ccccc2c1,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",pKa1(excited triplet),7.7,,Lowest triplet state,Phosphorescence,Uncertain,J2,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4958,O=C(O)C=C=Cc1ccccc1,"InChI=1S/C10H8O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-8H,(H,11,12)",pKa1,3.7,25,"C=0.005, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2,3-Butadienoic acid, 4-phenyl-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant4959,O=C(O)CC#Cc1ccccc1,"InChI=1S/C10H8O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8H2,(H,11,12)",pKa1,3.44,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"3-Butynoic acid, 4-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4960,O=C1CC(c2ccccc2)=C1O,"InChI=1S/C10H8O2/c11-9-6-8(10(9)12)7-4-2-1-3-5-7/h1-5,12H,6H2",pKa1,6.25,28,,E3d,Uncertain,S73,,,"2-Cyclobutenone, 2-hydroxy-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4961,CC1C(=O)c2ccccc2C1=O,"InChI=1S/C10H8O2/c1-6-9(11)7-4-2-3-5-8(7)10(6)12/h2-6H,1H3",pKa1,6.15,20,C=0.005,E3bg,Approximate,S42,,,"1,3-Indandione, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4961,CC1C(=O)c2ccccc2C1=O,"InChI=1S/C10H8O2/c1-6-9(11)7-4-2-3-5-8(7)10(6)12/h2-6H,1H3",pKa1,6.25,not_stated,1% methanol,E3bg,Uncertain,G46,,,"1,3-Indandione, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% methanol -serjeant4962,Oc1cc(O)c2ccccc2c1,"InChI=1S/C10H8O2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,11-12H",pKa1,7.22,not_stated,"I=0.5(KCl), mixed constant",E,Uncertain,H12,,,"1,3-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4963,Oc1ccc(O)c2ccccc12,"InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H",pKa1,9.58,13.9,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4963,Oc1ccc(O)c2ccccc12,"InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H",pKa2,11.11,13.9,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4963,Oc1ccc(O)c2ccccc12,"InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H",pKa1,9.47,20,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4963,Oc1ccc(O)c2ccccc12,"InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H",pKa2,11.02,20,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4963,Oc1ccc(O)c2ccccc12,"InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H",pKa1,9.37,26.5,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4963,Oc1ccc(O)c2ccccc12,"InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H",pKa2,10.93,26.5,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4964,Oc1cccc2cccc(O)c12,"InChI=1S/C10H8O2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6,11-12H",pKa1,6.71,20,"C=0.0001, mixed constants",O5,Approximate,M128,,,"1,8-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4964,Oc1cccc2cccc(O)c12,"InChI=1S/C10H8O2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6,11-12H",pKa2,>13,20,"C=0.0001, mixed constants",O5,Uncertain,M128,,,"1,8-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), -serjeant4965,Oc1cc2ccccc2cc1O,"InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H",pKa1,8.68,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B27,,,"2,3-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4965,Oc1cc2ccccc2cc1O,"InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H",pKa2,12.5,20,"I=0.1(KNO3), mixed constants",E3bg,Uncertain,B27,,,"2,3-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), -serjeant4965,Oc1cc2ccccc2cc1O,"InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H",pKa1,8.55,25,I=0.1 (KCl),E,,A68,,,"2,3-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4966,Cc1cc(=O)oc2cccc(O)c12,"InChI=1S/C10H8O3/c1-6-5-9(12)13-8-4-2-3-7(11)10(6)8/h2-5,11H,1H3",pKa1,8.26,25,C=0.000087,O5,Approximate,M64,,,"2H-Chromen-2-one, 5-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4967,Cc1cc(=O)oc2ccc(O)cc12,"InChI=1S/C10H8O3/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5,11H,1H3",pKa1,9.14,25,C=0.000084,O5,Approximate,M62,,,"2H-Chromen-2-one, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4968,Cc1cc(=O)oc2cc(O)ccc12,"InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",pKa1,7.8,25,C=0.000088,O5,Approximate,M62,,,"2H-Chromen-2-one, 7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4969,O=C(O)Cc1cccc(O)c(=O)c1C(=O)O,"InChI=1S/C10H8O6/c11-6-3-1-2-5(4-7(12)13)8(9(6)14)10(15)16/h1-3H,4H2,(H,11,14)(H,12,13)(H,15,16)",pKa1,3.75,25,C=0.001,E3bg,Approximate,T5,,,"acetic acid, 2-(2-carboxy-4-hydroxy-3-oxo-1,4,6-cycloheptatrienyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4969,O=C(O)Cc1cccc(O)c(=O)c1C(=O)O,"InChI=1S/C10H8O6/c11-6-3-1-2-5(4-7(12)13)8(9(6)14)10(15)16/h1-3H,4H2,(H,11,14)(H,12,13)(H,15,16)",pKa2,5.9,25,C=0.001,E3bg,Approximate,T5,,,"acetic acid, 2-(2-carboxy-4-hydroxy-3-oxo-1,4,6-cycloheptatrienyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4969,O=C(O)Cc1cccc(O)c(=O)c1C(=O)O,"InChI=1S/C10H8O6/c11-6-3-1-2-5(4-7(12)13)8(9(6)14)10(15)16/h1-3H,4H2,(H,11,14)(H,12,13)(H,15,16)",pKa3,8.08,25,C=0.001,E3bg,Approximate,T5,,,"acetic acid, 2-(2-carboxy-4-hydroxy-3-oxo-1,4,6-cycloheptatrienyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4970,Cc1oc2cccc(O)c2c1C,"InChI=1S/C10H10O2/c1-6-7(2)12-9-5-3-4-8(11)10(6)9/h3-5,11H,1-2H3",pKa1,9.93,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-4-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant4971,Cc1cc2c(O)ccc(C)c2o1,"InChI=1S/C10H10O2/c1-6-3-4-9(11)8-5-7(2)12-10(6)8/h3-5,11H,1-2H3",pKa1,9.6,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-4-ol, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant4972,Cc1oc2ccc(O)cc2c1C,"InChI=1S/C10H10O2/c1-6-7(2)12-10-4-3-8(11)5-9(6)10/h3-5,11H,1-2H3",pKa1,10.52,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-5-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant4973,Cc1oc2cc(O)ccc2c1C,"InChI=1S/C10H10O2/c1-6-7(2)12-10-5-8(11)3-4-9(6)10/h3-5,11H,1-2H3",pKa1,9.95,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-6-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant4974,Cc1oc2c(O)cccc2c1C,"InChI=1S/C10H10O2/c1-6-7(2)12-10-8(6)4-3-5-9(10)11/h3-5,11H,1-2H3",pKa1,9.07,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-7-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant4975,C=CCc1cccc(C(=O)O)c1,"InChI=1S/C10H10O2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h2-3,5-7H,1,4H2,(H,11,12)",pKa1,4.32,25,Decomposition observed,O5,Uncertain,B120,,,"benzoic acid, 3-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4976,C=CCc1ccc(C(=O)O)cc1,"InChI=1S/C10H10O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h2,4-7H,1,3H2,(H,11,12)",pKa1,4.34,25,C=0.0002,O5,Uncertain,B120,,,"benzoic acid, 4-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4977,O=C(O)c1ccccc1C1CC1,"InChI=1S/C10H10O2/c11-10(12)9-4-2-1-3-8(9)7-5-6-7/h1-4,7H,5-6H2,(H,11,12)",pKa1,4.13,20,Mixed constant,E3bg,Uncertain,S61,,,"benzoic acid, 2-cyclopropyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4978,O=C(O)c1ccc(C2CC2)cc1,"InChI=1S/C10H10O2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2,(H,11,12)",pKa1,4.44,25,"C=0.0005, mixed constant",E3bg,Approximate,L32,,,"benzoic acid, 4-cyclopropyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4978,O=C(O)c1ccc(C2CC2)cc1,"InChI=1S/C10H10O2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2,(H,11,12)",pKa1,4.52,20,Mixed constant,E3bg,Uncertain,S61,,,"benzoic acid, 4-cyclopropyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4978,O=C(O)c1ccc(C2CC2)cc1,"InChI=1S/C10H10O2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2,(H,11,12)",pKa1,4.52,,Conditions not stated,O5,Uncertain,S62,,,"benzoic acid, 4-cyclopropyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4979,C=C(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H10O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-6H,1H2,2H3,(H,11,12)",pKa1,4.04,25,"C=0.0005, mixed constant",E3bg,Approximate,L32,,,"benzoic acid, 4-isopropenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4980,CC=Cc1cccc(C(=O)O)c1,"InChI=1S/C10H10O2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h2-7H,1H3,(H,11,12)",pKa1,4.25,25,"Extrapolated from values obtained in 12.2, 25.2, 44.1 and 64.8% w/w ethanol",E3bg,Uncertain,B121,,,"benzoic acid, 3-(1-propenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,w/w ethanol -serjeant4981,CC=Cc1ccc(C(=O)O)cc1,"InChI=1S/C10H10O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h2-7H,1H3,(H,11,12)",pKa1,4.49,25,"Extrapolated from values obtained in 12.2, 25.2, 44.1 and 64.8% w/w ethanol",E3bg,Uncertain,B121,,,"benzoic acid, 4-(1-propenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,w/w ethanol -serjeant4982,CC(=O)CC(=O)c1ccccc1,"InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3",pKa1,8.68,20,C=0.01,E3bg/O5,Approximate,R52,,,"1,3-Butanedione, 1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4982,CC(=O)CC(=O)c1ccccc1,"InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3",pKa1,8.9,25,"I=0.1(NaClO4), mixed constant",O5,Uncertain,Z15,,,"1,3-Butanedione, 1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant4983b,C1(=CC=CC=C1)[C@H]1[C@@H](C1)C(=O)O,"InChI=1S/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/t8-,9+/m0/s1",pKa1,4.57,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4984,O=C1CCCc2cc(O)ccc21,"InChI=1S/C10H10O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6,11H,1-3H2",pKa1,7.74,25,"C=0.0002, I=0.1, mixed constant",O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4985,O=C1CCCc2cccc(O)c21,"InChI=1S/C10H10O2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1,3,5,11H,2,4,6H2",pKa1,11.31,25,C=0.0002,O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4985,O=C1CCCc2cccc(O)c21,"InChI=1S/C10H10O2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1,3,5,11H,2,4,6H2",pKa1,11.14,25,"I=0.1, mixed constant",O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant4986,Cc1ccc(O)c(C=CC(=O)O)c1,"InChI=1S/C10H10O3/c1-7-2-4-9(11)8(6-7)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",pKa1,3.74,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"propenoic acid, 3-(2-hydroxy-5-methylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4987,CC(=O)c1ccc(OCC(=O)O)cc1,"InChI=1S/C10H10O4/c1-7(11)8-2-4-9(5-3-8)14-6-10(12)13/h2-5H,6H2,1H3,(H,12,13)",pKa1,2.81,25,,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(4-acetylphenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant4989,COC(=O)C1=C(C(=O)O)C2C=CC1C2,"InChI=1S/C10H10O4/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h2-3,5-6H,4H2,1H3,(H,11,12)",pKa1,3.02,25,C=0.005-0.009,E3bg,Approximate,M11,,,"bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4990,O=C(O)C(Cc1ccccc1)C(=O)O,"InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)",pKa1,2.91,25,,"E3bg, R3d",Approximate,N5,,,"propanedioic acid, benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4990,O=C(O)C(Cc1ccccc1)C(=O)O,"InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)",pKa2,5.87,25,,"E3bg, R3d",Approximate,N5,,,"propanedioic acid, benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4990,O=C(O)C(Cc1ccccc1)C(=O)O,"InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)",pKa1,2.56,,,E,,K16,,,"propanedioic acid, benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4990,O=C(O)C(Cc1ccccc1)C(=O)O,"InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)",pKa2,5.22,,,E,,K16,,,"propanedioic acid, benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4991,COc1cc(/C=C/C(=O)O)ccc1O,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",pKa1,4.61,10,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ferulic acid,serjeant,,A,, -serjeant4991,COc1cc(/C=C/C(=O)O)ccc1O,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",pKa2,9.55,10,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ferulic acid,serjeant,,A,, -serjeant4991,COc1cc(/C=C/C(=O)O)ccc1O,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",pKa1,4.58,25,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ferulic acid,serjeant,,A,, -serjeant4991,COc1cc(/C=C/C(=O)O)ccc1O,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",pKa2,9.39,25,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ferulic acid,serjeant,,A,, -serjeant4991,COc1cc(/C=C/C(=O)O)ccc1O,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",pKa1,4.57,40,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ferulic acid,serjeant,,A,, -serjeant4991,COc1cc(/C=C/C(=O)O)ccc1O,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",pKa2,9.25,40,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ferulic acid,serjeant,,A,, -serjeant4991,COc1cc(/C=C/C(=O)O)ccc1O,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",pKa1,4.52,25,,"O5, R4",Approximate,N34,,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ferulic acid,serjeant,,A,, -serjeant4991,COc1cc(/C=C/C(=O)O)ccc1O,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",pKa2,9.39,25,,"O5, R4",Approximate,N34,,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ferulic acid,serjeant,,A,, -serjeant4992,COc1ccc(C(=O)OCC(=O)O)cc1,"InChI=1S/C10H10O5/c1-14-8-4-2-7(3-5-8)10(13)15-6-9(11)12/h2-5H,6H2,1H3,(H,11,12)",pKa1,3.09,,,E,,C74,,,"acetic acid, 2-(p-methoxybenzoyl)oxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4993,CCOc1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C10H10O5/c1-2-15-6-3-4-7(9(11)12)8(5-6)10(13)14/h3-5H,2H2,1H3,(H,11,12)(H,13,14)",pKa1,2.74,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4993,CCOc1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C10H10O5/c1-2-15-6-3-4-7(9(11)12)8(5-6)10(13)14/h3-5H,2H2,1H3,(H,11,12)(H,13,14)",pKa2,5.12,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4994,COc1ccc(C=O)c(C(=O)O)c1OC,"InChI=1S/C10H10O5/c1-14-7-4-3-6(5-11)8(10(12)13)9(7)15-2/h3-5H,1-2H3,(H,12,13)",pKa1,3.06,25,C=0.0001 (equilibrium value),O1,Approximate,K48,,,"benzoic acid, 2-formyl-5,6-dimethoxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Opianic acid,serjeant,,A,, -serjeant4994,COc1ccc(C=O)c(C(=O)O)c1OC,"InChI=1S/C10H10O5/c1-14-7-4-3-6(5-11)8(10(12)13)9(7)15-2/h3-5H,1-2H3,(H,12,13)",pKa1,3.07,25,"C=0.005 (equilibrium value) -Equilibrium between lactol & open-chain forms, ""True"" pK of open-chain form ca. 2.55",E3bg,Approximate,K48,,,"benzoic acid, 2-formyl-5,6-dimethoxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Opianic acid,serjeant,,A,, -serjeant4995,O=C(O)COC(C(=O)O)c1ccccc1,"InChI=1S/C10H10O5/c11-8(12)6-15-9(10(13)14)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,11,12)(H,13,14)",pKa1,2.87,25,,E3ag,Approximate,"S92, S93",,,"3-Oxapentanedioic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4995,O=C(O)COC(C(=O)O)c1ccccc1,"InChI=1S/C10H10O5/c11-8(12)6-15-9(10(13)14)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,11,12)(H,13,14)",pKa2,4.39,25,,E3ag,Approximate,"S92, S93",,,"3-Oxapentanedioic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4996,O=C(O)COc1ccccc1OCC(=O)O,"InChI=1S/C10H10O6/c11-9(12)5-15-7-3-1-2-4-8(7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)",pKa1,2.4,25,"I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S130,,,"1,2-Phenylenebis(oxyacetic acid)","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4996,O=C(O)COc1ccccc1OCC(=O)O,"InChI=1S/C10H10O6/c11-9(12)5-15-7-3-1-2-4-8(7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)",pKa2,3.45,25,"I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S130,,,"1,2-Phenylenebis(oxyacetic acid)","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4997,CC(=O)c1cc(C)c(O)c(C)c1,"InChI=1S/C10H12O2/c1-6-4-9(8(3)11)5-7(2)10(6)12/h4-5,12H,1-3H3",pKa1,8.22,25,C=0.0005,E3bg,Approximate,F16,,,"acetophenone, 4-hydroxy-3,5-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant4998,CC(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)",pKa1,4.36,25,"C=0.0005, mixed constant",E3bg,Approximate,L32,,,"benzoic acid, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4998,CC(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)",pKa1,4.31,20,Mixed constant,E3bg,Uncertain,S61,,,"benzoic acid, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4998,CC(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)",pKa1,4.3,,Conditions not stated,O5,Uncertain,S62,,,"benzoic acid, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant4999,Cc1ccc(C(=O)O)c(C)c1C,"InChI=1S/C10H12O2/c1-6-4-5-9(10(11)12)8(3)7(6)2/h4-5H,1-3H3,(H,11,12)",pKa1,4.06,25,I=0.003-0.006,E3bg,Approximate,L76,,,"benzoic acid, 2,3,4-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5000,Cc1cc(C)c(C)c(C(=O)O)c1,"InChI=1S/C10H12O2/c1-6-4-7(2)8(3)9(5-6)10(11)12/h4-5H,1-3H3,(H,11,12)",pKa1,4.01,25,I=0.002-0.005,E3bg,Approximate,L76,,,"benzoic acid, 2,3,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5001,Cc1ccc(C)c(C(=O)O)c1C,"InChI=1S/C10H12O2/c1-6-4-5-7(2)9(8(6)3)10(11)12/h4-5H,1-3H3,(H,11,12)",pKa1,3.34,25,I=0.004-0.007,E3bg,Approximate,L76,,,"benzoic acid, 2,3,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5002,Cc1cc(C)c(C(=O)O)cc1C,"InChI=1S/C10H12O2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3,(H,11,12)",pKa1,4.38,25,I=0.007,E3bg,Approximate,L76,,,"benzoic acid, 2,4,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5003,Cc1cc(C)c(C(=O)O)c(C)c1,"InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)",pKa1,3.446,25,I=0.003-0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5003,Cc1cc(C)c(C(=O)O)c(C)c1,"InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)",pKa1,3.55,25,I=0.003-0.006,E3bg,Approximate,L76,,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5003,Cc1cc(C)c(C(=O)O)c(C)c1,"InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)",pKa1,3.325,15,I=0.003-0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5003,Cc1cc(C)c(C(=O)O)c(C)c1,"InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)",pKa1,3.394,20,I=0.003-0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5003,Cc1cc(C)c(C(=O)O)c(C)c1,"InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)",pKa1,3.502,30,I=0.003-0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5003,Cc1cc(C)c(C(=O)O)c(C)c1,"InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)",pKa1,3.539,35,I=0.003-0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5003,Cc1cc(C)c(C(=O)O)c(C)c1,"InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)",pKa1,3.579,40,I=0.003-0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5004,Cc1cc(C(=O)O)cc(C)c1C,"InChI=1S/C10H12O2/c1-6-4-9(10(11)12)5-7(2)8(6)3/h4-5H,1-3H3,(H,11,12)",pKa1,4.52,25,I=0.003-0.005,E3bg,Approximate,L76,,,"benzoic acid, 3,4,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5005,CC(CC(=O)O)c1ccccc1,"InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)",pKa1,4.4,25,,E3bg,Uncertain,C57,,,"butanoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5006,CC(C)c1cccc(=O)c(O)c1,"InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)",pKa1,6.72,25,I=2.0,O5,Approximate,O16,,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-isopropyl-",['manual_inconsistent'],1,Hinokitiol,serjeant,,A,, -serjeant5006,CC(C)c1cccc(=O)c(O)c1,"InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)",pKa1,7.21,30,I=2.0,"O5, R4",,H55,,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-isopropyl-",['manual_inconsistent'],1,Hinokitiol,serjeant,,A,, -serjeant5007,CC(C)c1ccc(O)c(=O)cc1,"InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12)",pKa1,6.85,25,I=2.0,O5,Approximate,O13,,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-isopropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5008,C=CCc1cccc(OC)c1O,"InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(12-2)10(8)11/h3-4,6-7,11H,1,5H2,2H3",pKa1,10.38,25,C=0.0003,O5,Approximate,B120,,,"phenol, 2-allyl-6-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5009,C=CCc1cccc(O)c1OC,"InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(11)10(8)12-2/h3-4,6-7,11H,1,5H2,2H3",pKa1,9.92,25,C=0.0003,O5,Approximate,B120,,,"phenol, 3-allyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5010,C=CCc1ccc(OC)c(O)c1,"InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3,5-7,11H,1,4H2,2H3",pKa1,10.02,25,C=0.0003,O5,Approximate,B120,,,"phenol, 3-allyl-6-methoxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chavibetol,serjeant,,A,, -serjeant5011,C=CCc1ccc(O)c(OC)c1,"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3",pKa1,10.19,25,C=0.0002,O5,Approximate,B120,,,"phenol, 4-allyl-2-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Eugenol,serjeant,,A,, -serjeant5011,C=CCc1ccc(O)c(OC)c1,"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3",pKa1,10.15,25,C=0.0002,"O5, R4",Approximate,L49,,,"phenol, 4-allyl-2-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Eugenol,serjeant,,A,, -serjeant5012b,COC1=C(C=CC(=C1)\C=C\C)O,"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+",pKa1,9.88,25,C=0.00007,O5,Uncertain,B120,,,"phenol, 2-methoxy-4-(1-propenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isoeugenol,serjeant,,A,, -serjeant5012b,COC1=C(C=CC(=C1)\C=C\C)O,"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+",pKa1,9.89,25,C=0.00007,"O5, R4",Approximate,L49,,,"phenol, 2-methoxy-4-(1-propenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isoeugenol,serjeant,,A,, -serjeant5013,C/C=C/c1ccc(OC)c(O)c1,"InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3/b4-3+",pKa1,9.9,25,C=0.0003,O5,Uncertain,B120,,,"phenol, 2-methoxy-5-(1-propenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Isochavibetol,serjeant,,A,, -serjeant5014,C/C=C/c1cccc(OC)c1O,"InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(12-2)10(8)11/h3-7,11H,1-2H3/b5-3+",pKa1,10.2,25,C=0.0002,O5,Uncertain,B120,,,"phenol, 2-methoxy-6-(1-propenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",5,o-Isoeugenol,serjeant,,A,, -serjeant5015,Cc1ccc(CCC(=O)O)cc1,"InChI=1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)",pKa1,4.74,25,C=0.0008,E3bg,Approximate,T55,,,"propanoic acid, 3-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5016,Cc1ccc(OCC(=O)O)c(C)c1,"InChI=1S/C10H12O3/c1-7-3-4-9(8(2)5-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)",pKa1,3.22,20,I=0.0005,E3bg,Approximate,P31,,,"acetic acid, 2-(2,4-dimethylphenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5016,Cc1ccc(OCC(=O)O)c(C)c1,"InChI=1S/C10H12O3/c1-7-3-4-9(8(2)5-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)",pKa1,3.08,20,I=1.0(KNO3),E3bg,Approximate,P31,,,"acetic acid, 2-(2,4-dimethylphenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,20 (assumed), -serjeant5017,Cc1cc(C)cc(OCC(=O)O)c1,"InChI=1S/C10H12O3/c1-7-3-8(2)5-9(4-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)",pKa1,3.2,25,,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(3,5-dimethylphenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5018,Cc1ccc(C)c(C(O)C(=O)O)c1,"InChI=1S/C10H12O3/c1-6-3-4-7(2)8(5-6)9(11)10(12)13/h3-5,9,11H,1-2H3,(H,12,13)",pKa1,3.57,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-(2,5-dimethylphenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5019,CCc1ccc(C(O)C(=O)O)cc1,"InChI=1S/C10H12O3/c1-2-7-3-5-8(6-4-7)9(11)10(12)13/h3-6,9,11H,2H2,1H3,(H,12,13)",pKa1,3.55,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-(4-ethylphenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5020,CCOc1cccc(C)c1C(=O)O,"InChI=1S/C10H12O3/c1-3-13-8-6-4-5-7(2)9(8)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)",pKa1,3.51,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 2-ethoxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant5021,CCOc1cccc(C(=O)O)c1C,"InChI=1S/C10H12O3/c1-3-13-9-6-4-5-8(7(9)2)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)",pKa1,3.73,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-ethoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant5022,CCOc1ccc(C)c(C(=O)O)c1,"InChI=1S/C10H12O3/c1-3-13-8-5-4-7(2)9(6-8)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)",pKa1,3.86,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 5-ethoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant5023,CCOc1ccc(C(=O)O)c(C)c1,"InChI=1S/C10H12O3/c1-3-13-8-4-5-9(10(11)12)7(2)6-8/h4-6H,3H2,1-2H3,(H,11,12)",pKa1,4.54,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-ethoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant5024,CC(C)c1cccc(C(=O)O)c1O,"InChI=1S/C10H12O3/c1-6(2)7-4-3-5-8(9(7)11)10(12)13/h3-6,11H,1-2H3,(H,12,13)",pKa1,2.76,25,I=0.1(NaClO4),E3bg,Approximate,P7,,,"benzoic acid, 2-hydroxy-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5025,COc1ccc(CCC(=O)O)cc1,"InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)",pKa1,4.71,25,C=0.0008,E3bg,Approximate,T55,,,"propanoic acid, 3-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5026,COc1cc(/C=C/CO)ccc1O,"InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+",pKa1,9.75,10,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Coniferyl alcohol,serjeant,,A,, -serjeant5026,COc1cc(/C=C/CO)ccc1O,"InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+",pKa1,9.54,25,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Coniferyl alcohol,serjeant,,A,, -serjeant5026,COc1cc(/C=C/CO)ccc1O,"InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+",pKa1,9.32,40,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Coniferyl alcohol,serjeant,,A,, -serjeant5027,COC(=O)C1=C(C(=O)O)C2CCC1C2,"InChI=1S/C10H12O4/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h5-6H,2-4H2,1H3,(H,11,12)",pKa1,3.19,25,C=0.005-0.009,E3bg,Approximate,M11,,,"bicyclo[2.2.1]hept-2-ene-2-carboxylic acid, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5028a,O=C(O)C1CC2C=CC1(C(=O)O)CC2,"InChI=1S/C10H12O4/c11-8(12)7-5-6-1-3-10(7,4-2-6)9(13)14/h1,3,6-7H,2,4-5H2,(H,11,12)(H,13,14)",pKa1(endo-cis),4.55,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5028a,O=C(O)C1CC2C=CC1(C(=O)O)CC2,"InChI=1S/C10H12O4/c11-8(12)7-5-6-1-3-10(7,4-2-6)9(13)14/h1,3,6-7H,2,4-5H2,(H,11,12)(H,13,14)",pKa2(endo-cis),6.8,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5028b,O=C(O)C1CC2C=CC1(C(=O)O)CC2,"InChI=1S/C10H12O4/c11-8(12)7-5-6-1-3-10(7,4-2-6)9(13)14/h1,3,6-7H,2,4-5H2,(H,11,12)(H,13,14)",pKa1,3.85,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), -serjeant5028b,O=C(O)C1CC2C=CC1(C(=O)O)CC2,"InChI=1S/C10H12O4/c11-8(12)7-5-6-1-3-10(7,4-2-6)9(13)14/h1,3,6-7H,2,4-5H2,(H,11,12)(H,13,14)",pKa2,5.93,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), -serjeant5029,CCC(=O)c1c(O)oc(CC)cc1=O,"InChI=1S/C10H12O4/c1-3-6-5-8(12)9(7(11)4-2)10(13)14-6/h5,13H,3-4H2,1-2H3",pKa1,5.38,20,C=0.001-0.0025,E3bg,Approximate,A37,,,"4H-Pyran-4-one, 2-ethyl-5-ethylcarbonyl-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5030,COc1cc(OC)c(C(=O)O)c(OC)c1,"InChI=1S/C10H12O5/c1-13-6-4-7(14-2)9(10(11)12)8(5-6)15-3/h4-5H,1-3H3,(H,11,12)",pKa1,3.59,10,Absorbances extrapolated to zero time,O5,Approximate,S28,,,"benzoic acid, 2,4,6-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5031,COc1cc(C(=O)O)cc(OC)c1OC,"InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)",pKa1,4.12,25,,O5,Approximate,N35,,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5031,COc1cc(C(=O)O)cc(OC)c1OC,"InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)",pKa1,4.14,25,,C1,Approximate,N35,,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant5031,COc1cc(C(=O)O)cc(OC)c1OC,"InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)",pKa1,4.19,20,,E3bg,Uncertain,C36,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5031,COc1cc(C(=O)O)cc(OC)c1OC,"InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)",pKa1,4.3,30,,E3bg,Uncertain,C36,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5031,COc1cc(C(=O)O)cc(OC)c1OC,"InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)",pKa1,4.38,40,,E3bg,Uncertain,C36,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5031,COc1cc(C(=O)O)cc(OC)c1OC,"InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)",pKa1,4.53,50,,E3bg,Uncertain,C36,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5031,COc1cc(C(=O)O)cc(OC)c1OC,"InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)",pKa1,4.65,60,,E3bg,Uncertain,C36,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5031,COc1cc(C(=O)O)cc(OC)c1OC,"InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)",pKa1,4.24,25,,E,,C37,,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5032,NCCc1c[nH]c2ccccc12,"InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2",pK(NH),16.6,25,"In aq. KOH, H_ scale",O7,Uncertain,Y3,,,"indole, 3-(2-aminoethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Tryptamine,serjeant,,other,,KOH -serjeant5033,CC1(C)CCN=C2c3nc[nH]c3N=CN21,"InChI=1S/C10H13N5/c1-10(2)3-4-11-9-7-8(13-5-12-7)14-6-15(9)10/h5-6H,3-4H2,1-2H3,(H,12,13)",pKa1,7.1,22,,E3bg,Uncertain,M53,,,"pyrimidino[2,1-i]purine, 3,7,8,9-tetrahydro-7,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5034,CC1(C)CCN2C=Nc3[nH]cnc3C2=N1,"InChI=1S/C10H13N5/c1-10(2)3-4-15-6-13-8-7(9(15)14-10)11-5-12-8/h5-6H,3-4H2,1-2H3,(H,11,12)",pKa1,7.4,22,,E3bg,Uncertain,M53,,,"pyrimidino[2,1-i]purine, 3,7,8,9-tetrahydro-9,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5035,CCCCc1ccccc1O,"InChI=1S/C10H14O/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8,11H,2-3,6H2,1H3",pKa1,10.58,20,Extrapolated value,,Uncertain,D30,,,"phenol, 2-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,10.623,25,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,11.33,25,I=0.05,O5,Approximate,R39,,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,11.16,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,10.92,5,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,10.838,10,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,10.762,15,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,10.691,20,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,10.559,30,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,10.502,35,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,10.448,40,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,10.4,45,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,10.355,50,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5037,CC(C)(C)c1cccc(O)c1,"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",pKa1,10.119,25,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5037,CC(C)(C)c1cccc(O)c1,"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",pKa1,10.08,25,m=0.0004,O5,Approximate,C71,,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5037,CC(C)(C)c1cccc(O)c1,"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",pKa1,10.348,10,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5037,CC(C)(C)c1cccc(O)c1,"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",pKa1,10.269,15,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5037,CC(C)(C)c1cccc(O)c1,"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",pKa1,10.194,20,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5037,CC(C)(C)c1cccc(O)c1,"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",pKa1,10.052,30,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5037,CC(C)(C)c1cccc(O)c1,"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",pKa1,9.995,35,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5037,CC(C)(C)c1cccc(O)c1,"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",pKa1,9.942,40,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5037,CC(C)(C)c1cccc(O)c1,"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",pKa1,9.892,45,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5037,CC(C)(C)c1cccc(O)c1,"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",pKa1,9.85,50,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.39,25,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.23,25,m=0.00032,O5,Approximate,C70,,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.23,25,I=0.05,O5,Approximate,R39,,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.25,20,Extrapolated value,,Uncertain,D30,,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.604,10,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.528,15,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.455,20,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.326,30,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.27,35,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.217,40,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.168,45,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.123,50,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5039,Cc1cccc(O)c1C(C)C,"InChI=1S/C10H14O/c1-7(2)10-8(3)5-4-6-9(10)11/h4-7,11H,1-3H3",pKa1,11.23,20,,O5,Approximate,D30,,,"phenol, 2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5040,Cc1ccc(O)c(C(C)C)c1,"InChI=1S/C10H14O/c1-7(2)9-6-8(3)4-5-10(9)11/h4-7,11H,1-3H3",pKa1,10.73,20,C=0.005,E3bg,Approximate,D31,,,"phenol, 2-isopropyl-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5041,Cc1ccc(C(C)C)c(O)c1,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",pKa1,10.62,20,,O5,Approximate,D31,,,"phenol, 2-isopropyl-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5042,Cc1cccc(C(C)C)c1O,"InChI=1S/C10H14O/c1-7(2)9-6-4-5-8(3)10(9)11/h4-7,11H,1-3H3",pKa1,10.85,20,2% ethanol,O5,Approximate,D29,,,"phenol, 2-isopropyl-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,2% ethanol -serjeant5043,Cc1cc(C(C)C)ccc1O,"InChI=1S/C10H14O/c1-7(2)9-4-5-10(11)8(3)6-9/h4-7,11H,1-3H3",pKa1,10.56,20,C=0.005,E3bg,Approximate,D31,,,"phenol, 4-isopropyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5044,Cc1cc(O)ccc1C(C)C,"InChI=1S/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3",pKa1,10.31,20,,O5,Approximate,D31,,,"phenol, 4-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5045,Cc1c(C)c(O)c(C)c(C)c1O,"InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3",pKa1,11.51,12.1,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Durohydroquinone,serjeant,,A,, -serjeant5045,Cc1c(C)c(O)c(C)c(C)c1O,"InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3",pKa1,11.35,18.8,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Durohydroquinone,serjeant,,A,, -serjeant5045,Cc1c(C)c(O)c(C)c(C)c1O,"InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3",pKa1,11.25,25,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Durohydroquinone,serjeant,,A,, -serjeant5045,Cc1c(C)c(O)c(C)c(C)c1O,"InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3",pKa2,13.2,14.9,"I=0.65(NaClO4), concentration constants",O6,Uncertain,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Durohydroquinone,serjeant,,A,, -serjeant5045,Cc1c(C)c(O)c(C)c(C)c1O,"InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3",pKa2,12.9,22.5,"I=0.65(NaClO4), concentration constants",O6,Uncertain,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Durohydroquinone,serjeant,,A,, -serjeant5045,Cc1c(C)c(O)c(C)c(C)c1O,"InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3",pKa2,12.7,29.8,"I=0.65(NaClO4), concentration constants",O6,Uncertain,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Durohydroquinone,serjeant,,A,, -serjeant5046,COC(=O)C12CCC(C(=O)O)(CC1)C2,"InChI=1S/C10H14O4/c1-14-8(13)10-4-2-9(6-10,3-5-10)7(11)12/h2-6H2,1H3,(H,11,12)",pKa1,4.494,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.1]heptane-1-carboxylic acid, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5047,O=C(O)C12CCC(C(=O)O)(CC1)CC2,"InChI=1S/C10H14O4/c11-7(12)9-1-2-10(5-3-9,6-4-9)8(13)14/h1-6H2,(H,11,12)(H,13,14)",pKa1,4.468,25,,"E3bg, R3d",Approximate,W29,Values in mixed solvents are also given,,"Bicyclo[2.2.2]octane-1,4-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5047,O=C(O)C12CCC(C(=O)O)(CC1)CC2,"InChI=1S/C10H14O4/c11-7(12)9-1-2-10(5-3-9,6-4-9)8(13)14/h1-6H2,(H,11,12)(H,13,14)",pKa2,5.457,25,,"E3bg, R3d",Approximate,W29,Values in mixed solvents are also given,,"Bicyclo[2.2.2]octane-1,4-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5048a,O=C(O)C1C2CCC(CC2)C1C(=O)O,"InChI=1S/C10H14O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h5-8H,1-4H2,(H,11,12)(H,13,14)",pKa1,4.63,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]octane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5048a,O=C(O)C1C2CCC(CC2)C1C(=O)O,"InChI=1S/C10H14O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h5-8H,1-4H2,(H,11,12)(H,13,14)",pKa2,6.9,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]octane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5048b,O=C(O)C1C2CCC(CC2)C1C(=O)O,"InChI=1S/C10H14O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h5-8H,1-4H2,(H,11,12)(H,13,14)",pKa1,3.89,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]octane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), -serjeant5048b,O=C(O)C1C2CCC(CC2)C1C(=O)O,"InChI=1S/C10H14O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h5-8H,1-4H2,(H,11,12)(H,13,14)",pKa2,6.17,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]octane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), -serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.37,25,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,10.32,25,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), -serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.64,5,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.566,10,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.495,15,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.431,20,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.316,30,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.266,35,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.22,40,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.178,45,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.14,50,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.105,55,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.075,60,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5050,CC(=O)C1CC(CC(=O)O)C1(C)C,"InChI=1S/C10H16O3/c1-6(11)8-4-7(5-9(12)13)10(8,2)3/h7-8H,4-5H2,1-3H3,(H,12,13)",pKa1,4.82,25,C=0.001,E3bg,Uncertain,H52,,,"acetic acid, 2-(3-acetyl-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Pinonic acid,serjeant,,A,25-30, -serjeant5052,CC1(C)C(CC(=O)O)CC1CC(=O)O,"InChI=1S/C10H16O4/c1-10(2)6(4-8(11)12)3-7(10)5-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)",pKa1,4.58,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"cyclobutane-1,3-diacetic acid, 2,2-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,Homopinic acid,serjeant,,A,25-30, -serjeant5052,CC1(C)C(CC(=O)O)CC1CC(=O)O,"InChI=1S/C10H16O4/c1-10(2)6(4-8(11)12)3-7(10)5-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)",pKa2,5.49,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"cyclobutane-1,3-diacetic acid, 2,2-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,Homopinic acid,serjeant,,A,25-30, -serjeant5053a,[C@@H]1([C@H](CCCCCC1)C(=O)O)C(=O)O,"InChI=1S/C10H16O4/c11-9(12)7-5-3-1-2-4-6-8(7)10(13)14/h7-8H,1-6H2,(H,11,12)(H,13,14)/t7-,8+",pKa1,3.99,25,"C=0.0005, mixed constants",E3bg,Approximate,S68,,,"Cyclooctane-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5053a,[C@@H]1([C@H](CCCCCC1)C(=O)O)C(=O)O,"InChI=1S/C10H16O4/c11-9(12)7-5-3-1-2-4-6-8(7)10(13)14/h7-8H,1-6H2,(H,11,12)(H,13,14)/t7-,8+",pKa2,7.34,25,"C=0.0005, mixed constants",E3bg,Approximate,S68,,,"Cyclooctane-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5053b,[C@@H]1([C@@H](CCCCCC1)C(=O)O)C(=O)O,"InChI=1S/C10H16O4/c11-9(12)7-5-3-1-2-4-6-8(7)10(13)14/h7-8H,1-6H2,(H,11,12)(H,13,14)/t7-,8-/m1/s1",pKa1,4.37,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"Cyclooctane-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant5053b,[C@@H]1([C@@H](CCCCCC1)C(=O)O)C(=O)O,"InChI=1S/C10H16O4/c11-9(12)7-5-3-1-2-4-6-8(7)10(13)14/h7-8H,1-6H2,(H,11,12)(H,13,14)/t7-,8-/m1/s1",pKa2,6.24,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"Cyclooctane-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant5054,CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)O,"InChI=1S/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t6-,10+/m0/s1",pKa1,4.71,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"1,3-Cyclopentanedicarboxylic acid, 1,2,2-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,cis-d-Camphoric acid,serjeant,,A,25-30, -serjeant5054,CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)O,"InChI=1S/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t6-,10+/m0/s1",pKa2,5.83,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"1,3-Cyclopentanedicarboxylic acid, 1,2,2-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,cis-d-Camphoric acid,serjeant,,A,25-30, -serjeant5056,CCOC(=O)C(=O)C(CC)C(=O)OCC,"InChI=1S/C10H16O5/c1-4-7(9(12)14-5-2)8(11)10(13)15-6-3/h7H,4-6H2,1-3H3",pKa1,6.89,,,E3d,,R51,,,Diethyl 2-ethyl-3-oxobutanedioate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5057,CCOC(=O)C(=O)C(OCC)C(=O)OCC,"InChI=1S/C10H16O6/c1-4-14-8(10(13)16-6-3)7(11)9(12)15-5-2/h8H,4-6H2,1-3H3",pKa1,6.72,,,E3d,,R51,,,Diethyl 2-ethoxy-3-oxobutanedioate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5058,CC(C)C(=O)CC(=O)C(C)(C)C,"InChI=1S/C10H18O2/c1-7(2)8(11)6-9(12)10(3,4)5/h7H,6H2,1-5H3",pKa1,10.72,25,"C=0.00005, 0.5-1% ethanol -Apparent pK for keto-enol mixture",O5,Approximate,C5,,,"3,5-Heptanedione, 2,2,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,0.5-1% ethanol -serjeant5058,CC(C)C(=O)CC(=O)C(C)(C)C,"InChI=1S/C10H18O2/c1-7(2)8(11)6-9(12)10(3,4)5/h7H,6H2,1-5H3",pKa1(enol),10.02,25,Calculated using absorbance data,O5,Uncertain,C5,,,"3,5-Heptanedione, 2,2,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5058,CC(C)C(=O)CC(=O)C(C)(C)C,"InChI=1S/C10H18O2/c1-7(2)8(11)6-9(12)10(3,4)5/h7H,6H2,1-5H3",pKa1(keto),10.62,25,Calculated using absorbance data,O5,Uncertain,C5,,,"3,5-Heptanedione, 2,2,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5059,CCCC(=O)CC(=O)C(C)CC,"InChI=1S/C10H18O2/c1-4-6-9(11)7-10(12)8(3)5-2/h8H,4-7H2,1-3H3",pKa1,9.55,25,"C=0.00005, 0.5-1% ethanol -Apparent pK for keto-enol mixture",O5,Approximate,C5,,,"4,6-Nonanedione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,0.5-1% ethanol -serjeant5059,CCCC(=O)CC(=O)C(C)CC,"InChI=1S/C10H18O2/c1-4-6-9(11)7-10(12)8(3)5-2/h8H,4-7H2,1-3H3",pKa1(enol),8.87,25,Calculated from absorbance data,O5,Uncertain,C5,,,"4,6-Nonanedione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5059,CCCC(=O)CC(=O)C(C)CC,"InChI=1S/C10H18O2/c1-4-6-9(11)7-10(12)8(3)5-2/h8H,4-7H2,1-3H3",pKa1(keto),9.45,25,Calculated from absorbance data,O5,Uncertain,C5,,,"4,6-Nonanedione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5060,CCC(C)C(=O)CC(=O)C(C)C,"InChI=1S/C10H18O2/c1-5-8(4)10(12)6-9(11)7(2)3/h7-8H,5-6H2,1-4H3",pKa1,9.66,25,"C=0.00005, 0.5-1% ethanol -Apparent for keto-enol mixture",O5,Approximate,C5,,,"3,5-Octanedione, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,"0.5-1% ethanol -Apparent" -serjeant5060,CCC(C)C(=O)CC(=O)C(C)C,"InChI=1S/C10H18O2/c1-5-8(4)10(12)6-9(11)7(2)3/h7-8H,5-6H2,1-4H3",pK(enol),8.89,25,Calculated from absorbance data,O5,Uncertain,C5,,,"3,5-Octanedione, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant5060,CCC(C)C(=O)CC(=O)C(C)C,"InChI=1S/C10H18O2/c1-5-8(4)10(12)6-9(11)7(2)3/h7-8H,5-6H2,1-4H3",pK(keto),9.58,25,Calculated from absorbance data,O5,Uncertain,C5,,,"3,5-Octanedione, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant5061,CC(O)C1CC(CC(=O)O)C1(C)C,"InChI=1S/C10H18O3/c1-6(11)8-4-7(5-9(12)13)10(8,2)3/h6-8,11H,4-5H2,1-3H3,(H,12,13)",pKa1,4.83,25,C=0.001,E3bg,Uncertain,H52,,,"acetic acid, 2-(3-(1-hydroxyethyl)-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,Pinolic acid,serjeant,,A,25-30, -serjeant5062,CCCCC(C(C)=O)C(=O)OCC,"InChI=1S/C10H18O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3",pKa1,13.2,25.7,,O5,Uncertain,R53,,,Ethyl 2-acetylhexanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5063,CCOC(=O)C(CC)(C(=O)O)C(C)C,"InChI=1S/C10H18O4/c1-5-10(7(3)4,8(11)12)9(13)14-6-2/h7H,5-6H2,1-4H3,(H,11,12)",pKa1,3.8,25,Mixed constant,E3bg,Approximate,G23,,,"butanoic acid, 2-ethoxycarbonyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5063,CCOC(=O)C(CC)(C(=O)O)C(C)C,"InChI=1S/C10H18O4/c1-5-10(7(3)4,8(11)12)9(13)14-6-2/h7H,5-6H2,1-4H3,(H,11,12)",pKa1,4.34,25,Mixed constant,E3bg,Approximate,G23,,,"butanoic acid, 2-ethoxycarbonyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O -serjeant5063,CCOC(=O)C(CC)(C(=O)O)C(C)C,"InChI=1S/C10H18O4/c1-5-10(7(3)4,8(11)12)9(13)14-6-2/h7H,5-6H2,1-4H3,(H,11,12)",pKa1,3.72,37,Mixed constant,E3bg,Uncertain,L33,,,"butanoic acid, 2-ethoxycarbonyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5064,O=C(O)CCCCCCCCC(=O)O,"InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)",pKa1,4.4,25,C=0.002,"E3bg, R3d",Approximate,W16,,,Decanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Sebacic acid,serjeant,,A,, -serjeant5064,O=C(O)CCCCCCCCC(=O)O,"InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)",pKa2,5.22,25,C=0.002,"E3bg, R3d",Approximate,W16,,,Decanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Sebacic acid,serjeant,,A,, -serjeant5064,O=C(O)CCCCCCCCC(=O)O,"InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)",pKa1,4.58,25,I=0.1(KNO3),E3bg,,N32,,,Decanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Sebacic acid,serjeant,,A,, -serjeant5064,O=C(O)CCCCCCCCC(=O)O,"InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)",pKa2,5.54,25,I=0.1(KNO3),E3bg,,N32,,,Decanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Sebacic acid,serjeant,,A,, -serjeant5064,O=C(O)CCCCCCCCC(=O)O,"InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)",pKa1,4.6,20,C=0.005,"E3bg, R3a",Uncertain,D43,Values in mixed solvents are also given,,Decanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Sebacic acid,serjeant,,A,, -serjeant5064,O=C(O)CCCCCCCCC(=O)O,"InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)",pKa2,5.6,20,C=0.005,"E3bg, R3a",Uncertain,D43,Values in mixed solvents are also given,,Decanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Sebacic acid,serjeant,,A,, -serjeant5065,CC(C)(C)C(C)(CC(=O)O)CC(=O)O,"InChI=1S/C10H18O4/c1-9(2,3)10(4,5-7(11)12)6-8(13)14/h5-6H2,1-4H3,(H,11,12)(H,13,14)",pKa1,3.61,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-tert-butyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5065,CC(C)(C)C(C)(CC(=O)O)CC(=O)O,"InChI=1S/C10H18O4/c1-9(2,3)10(4,5-7(11)12)6-8(13)14/h5-6H2,1-4H3,(H,11,12)(H,13,14)",pKa2,7.49,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-tert-butyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5066,CCC(CC)C(CC)(C(=O)O)C(=O)O,"InChI=1S/C10H18O4/c1-4-7(5-2)10(6-3,8(11)12)9(13)14/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)",pKa1,2.15,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, 2-ethyl-2-(1-ethylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5066,CCC(CC)C(CC)(C(=O)O)C(=O)O,"InChI=1S/C10H18O4/c1-4-7(5-2)10(6-3,8(11)12)9(13)14/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)",pKa2,7.31,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, 2-ethyl-2-(1-ethylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5067,CCC(C)(OC(C)(CC)C(=O)O)C(=O)O,"InChI=1S/C10H18O5/c1-5-9(3,7(11)12)15-10(4,6-2)8(13)14/h5-6H2,1-4H3,(H,11,12)(H,13,14)",pKa1,3.7,20,C=0.005-0.01,"E3bg,R3c",Approximate,K47,,,"3-Oxapentanedioic acid, 2,4-diethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5067,CCC(C)(OC(C)(CC)C(=O)O)C(=O)O,"InChI=1S/C10H18O5/c1-5-9(3,7(11)12)15-10(4,6-2)8(13)14/h5-6H2,1-4H3,(H,11,12)(H,13,14)",pKa2,5.41,20,C=0.005-0.01,"E3bg,R3c",Approximate,K47,,,"3-Oxapentanedioic acid, 2,4-diethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5068,CCCCCCCC(O)(C(=O)O)C(=O)O,"InChI=1S/C10H18O5/c1-2-3-4-5-6-7-10(15,8(11)12)9(13)14/h15H,2-7H2,1H3,(H,11,12)(H,13,14)",pKa1,2.77,,,,,G37,,,"propanedioic acid, 2-heptyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5068,CCCCCCCC(O)(C(=O)O)C(=O)O,"InChI=1S/C10H18O5/c1-2-3-4-5-6-7-10(15,8(11)12)9(13)14/h15H,2-7H2,1H3,(H,11,12)(H,13,14)",pKa2,4.7,,,,,G37,,,"propanedioic acid, 2-heptyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5069,O=Nc1c(O)c(N=O)c2ccccc2c1O,"InChI=1S/C10H6N2O4/c13-9-6-4-2-1-3-5(6)7(11-15)10(14)8(9)12-16/h1-4,13-14H",pKa1,4.62,25,"I=0.1, mixed constants",O5,Approximate,M41,,,"1,3-Naphthalenediol, 2,4-dinitroso-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5069,O=Nc1c(O)c(N=O)c2ccccc2c1O,"InChI=1S/C10H6N2O4/c13-9-6-4-2-1-3-5(6)7(11-15)10(14)8(9)12-16/h1-4,13-14H",pKa2,9.5,25,"I=0.1, mixed constants",O5,Approximate,M41,,,"1,3-Naphthalenediol, 2,4-dinitroso-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5069,O=Nc1c(O)c(N=O)c2ccccc2c1O,"InChI=1S/C10H6N2O4/c13-9-6-4-2-1-3-5(6)7(11-15)10(14)8(9)12-16/h1-4,13-14H",pKa1,4.53,25,"I=0.1, mixed constants",O5,Approximate,M41,,,"1,3-Naphthalenediol, 2,4-dinitroso-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), -serjeant5069,O=Nc1c(O)c(N=O)c2ccccc2c1O,"InChI=1S/C10H6N2O4/c13-9-6-4-2-1-3-5(6)7(11-15)10(14)8(9)12-16/h1-4,13-14H",pKa2,9.1,25,"I=0.1, mixed constants",O5,Approximate,M41,,,"1,3-Naphthalenediol, 2,4-dinitroso-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), -serjeant5070,O=C(O)c1nc2ccccc2nc1C(=O)O,"InChI=1S/C10H6N2O4/c13-9(14)7-8(10(15)16)12-6-4-2-1-3-5(6)11-7/h1-4H,(H,13,14)(H,15,16)",pKa1,1.8,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Uncertain,D61,,,"2,3-Quinoxalinedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5070,O=C(O)c1nc2ccccc2nc1C(=O)O,"InChI=1S/C10H6N2O4/c13-9(14)7-8(10(15)16)12-6-4-2-1-3-5(6)11-7/h1-4H,(H,13,14)(H,15,16)",pKa2,3.31,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Uncertain,D61,,,"2,3-Quinoxalinedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5070,O=C(O)c1nc2ccccc2nc1C(=O)O,"InChI=1S/C10H6N2O4/c13-9(14)7-8(10(15)16)12-6-4-2-1-3-5(6)11-7/h1-4H,(H,13,14)(H,15,16)",pKa1,1.62,25,"C=0.005, mixed constants",E3bg,Uncertain,G52,,,"2,3-Quinoxalinedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5070,O=C(O)c1nc2ccccc2nc1C(=O)O,"InChI=1S/C10H6N2O4/c13-9(14)7-8(10(15)16)12-6-4-2-1-3-5(6)11-7/h1-4H,(H,13,14)(H,15,16)",pKa2,3.64,25,"C=0.005, mixed constants",E3bg,Approximate,G52,,,"2,3-Quinoxalinedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), -serjeant5071,Oc1cc(Cl)cc2ccccc12,"InChI=1S/C10H7ClO/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,12H",pKa1,8.4,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthol, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5072,Oc1ccc(Cl)c2ccccc12,"InChI=1S/C10H7ClO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H",pKa1,8.86,25,,O5a,Approximate,C79,,,"1-Naphthol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5073,Oc1cc(Cl)c2ccccc2c1,"InChI=1S/C10H7ClO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H",pKa1,8.82,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthol, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5074,Oc1cc(Br)cc2ccccc12,"InChI=1S/C10H7BrO/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,12H",pKa1,8.34,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthol, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5075,Oc1ccc(Br)c2ccccc12,"InChI=1S/C10H7BrO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H",pKa1,8.72,25,,O5a,Approximate,C79,,,"1-Naphthol, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5076,Oc1cc(Br)c2ccccc2c1,"InChI=1S/C10H7BrO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H",pKa1,8.74,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthol, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5077,Oc1cc(I)cc2ccccc12,"InChI=1S/C10H7IO/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,12H",pKa1,8.36,25,C=0.001,O5,Approximate,B155,,,"1-Naphthol, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5078,Oc1cc(I)c2ccccc2c1,"InChI=1S/C10H7IO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H",pKa1,8.81,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthol, 4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5079,O=C(O)c1nccc2ccccc12,"InChI=1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13)",pKa2,4.97,18,"I=0.5(NaCl)., concentration constant",O5,Uncertain,H50,,,1-Isoquinolinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,18+2, -serjeant5080,O=Nc1ccc2ccccc2c1O,"InChI=1S/C10H7NO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11-13/h1-6,12H",pKa1,7.24,25,"C=0.0001, I=0.1(NaClO4), mixed constant",O5,Approximate,D79,,,"1-Naphthol, 2-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5080,O=Nc1ccc2ccccc2c1O,"InChI=1S/C10H7NO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11-13/h1-6,12H",pKa1,7.38,25,"C=0.0001, I=0.1(NaClO4), mixed constant",O5,Approximate,D79,,,"1-Naphthol, 2-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5081,O=Nc1ccc(O)c2ccccc12,"InChI=1S/C10H7NO2/c12-10-6-5-9(11-13)7-3-1-2-4-8(7)10/h1-6,12H",pKa1,8.18,25,,O5a,Approximate,C79,,,"1-Naphthol, 4-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5082,O=Nc1c(O)ccc2ccccc12,"InChI=1S/C10H7NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-6,12H",pKa1,7.77,25,"C=0.0001, I=0.1(NaClO4), mixed constant",O5,Approximate,D79,,,"2-Naphthol, 1-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5082,O=Nc1c(O)ccc2ccccc12,"InChI=1S/C10H7NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-6,12H",pKa1,7.63,25,"C=0.0001, I=0.1(NaClO4), mixed constant",O5,Approximate,D79,,,"2-Naphthol, 1-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5082,O=Nc1c(O)ccc2ccccc12,"InChI=1S/C10H7NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-6,12H",pKa1,7.59,25,"C=0.0001, I=0.1(NaClO4), mixed constant",E3bg,Approximate,D79,,,"2-Naphthol, 1-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5083,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKaH1,1.45,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Uncertain,D61,,,2-Quinolinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinaldic acid,serjeant,,AH,, -serjeant5083,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKa1,4.91,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,2-Quinolinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinaldic acid,serjeant,,A,25 (assumed), -serjeant5083,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKaH1,1.9,18,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,,,2-Quinolinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinaldic acid,serjeant,,AH,, -serjeant5083,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKa1,4.92,18,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,,,2-Quinolinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinaldic acid,serjeant,,A,, -serjeant5083,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKa1,4.96,20,C=0.03,E3bg,Approximate,W17,,,2-Quinolinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinaldic acid,serjeant,,A,, -serjeant5083,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKa1,4.97,25,C=0.03,E3bg,Approximate,L69,,,2-Quinolinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinaldic acid,serjeant,,A,, -serjeant5083,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKa1,4.49,25,"I=0.1, mixed constant",E3bg,Approximate,S135,,,2-Quinolinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinaldic acid,serjeant,,A,, -serjeant5084,O=C(O)c1cccc2cccnc12,"InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)",pKaH1,2.01,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,8-Quinolinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant5084,O=C(O)c1cccc2cccnc12,"InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)",pKa1,6.84,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,8-Quinolinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5084,O=C(O)c1cccc2cccnc12,"InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)",pKaH1,2,25,"C=0.001, I=0.2, concentration constants",E3bg,Approximate,H50,,,8-Quinolinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant5084,O=C(O)c1cccc2cccnc12,"InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)",pKa1,6.72,25,"C=0.001, I=0.2, concentration constants",E3bg,Approximate,H50,,,8-Quinolinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5084,O=C(O)c1cccc2cccnc12,"InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)",pKaH1,1.8,25,"C=0.001, I=0.2, concentration constants",E3bg,Approximate,L70,,,8-Quinolinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant5085,O=C(CC(=O)C(F)(F)F)c1ccccc1,"InChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2",pKa1,6.3,25,,E3bg,Uncertain,R19,,,"1,3-Butanedione, 4,4,4-trifluoro-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,room temp, -serjeant5086,O=[N+]([O-])c1ccc2ccccc2c1O,"InChI=1S/C10H7NO3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H",pKa1,5.89,25,C=0.0001,"O5, R4",Approximate,M30,,,"1-Naphthol, 2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5087,O=[N+]([O-])c1cc(O)c2ccccc2c1,"InChI=1S/C10H7NO3/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-6,12H",pKa1,7.85,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5087,O=[N+]([O-])c1cc(O)c2ccccc2c1,"InChI=1S/C10H7NO3/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-6,12H",pKa1,7.86,25,C=0.001,O5a,Approximate,C79,,,"1-Naphthol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5088,O=[N+]([O-])c1ccc(O)c2ccccc12,"InChI=1S/C10H7NO3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6,12H",pKa1,5.73,25,,O5a,Approximate,C79,,,"1-Naphthol, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5089,O=[N+]([O-])c1c(O)ccc2ccccc12,"InChI=1S/C10H7NO3/c12-9-6-5-7-3-1-2-4-8(7)10(9)11(13)14/h1-6,12H",pKa1,5.93,25,C=0.000125,"O5, R4",Approximate,M30,,,"2-Naphthol, 1-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5090,O=[N+]([O-])c1cc(O)cc2ccccc12,"InChI=1S/C10H7NO3/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6,12H",pKa1,8.09,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthol, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5091,N#Cc1ccc(O)c(C=CC(=O)O)c1,"InChI=1S/C10H7NO3/c11-6-7-1-3-9(12)8(5-7)2-4-10(13)14/h1-5,12H,(H,13,14)",pKa1,3.46,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"propenoic acid, 3-(3-cyano-6-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5092,Cc1cc(=O)oc2cc(O)c(Cl)cc12,"InChI=1S/C10H7ClO3/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,12H,1H3",pKa1,6.1,25,C=0.0001,O5,Approximate,M63,,,"2H-Benzopyran-2-one, 6-chloro-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5093,O=C(O)c1nnn(-c2ccccc2)c1C(=O)O,"InChI=1S/C10H7N3O4/c14-9(15)7-8(10(16)17)13(12-11-7)6-4-2-1-3-5-6/h1-5H,(H,14,15)(H,16,17)",pKa1,2.13,25,,E3bg,Uncertain,H13,,,"1,2,3-Triazole-4,5-dicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5093,O=C(O)c1nnn(-c2ccccc2)c1C(=O)O,"InChI=1S/C10H7N3O4/c14-9(15)7-8(10(16)17)13(12-11-7)6-4-2-1-3-5-6/h1-5H,(H,14,15)(H,16,17)",pKa2,4.93,25,,E3bg,Approximate,H13,,,"1,2,3-Triazole-4,5-dicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant5094,O=C1c2ccccc2C(=O)N1CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C10H7N3O6/c14-9-6-3-1-2-4-7(6)10(15)11(9)5-8(12(16)17)13(18)19/h1-4,8H,5H2",pKa1,3.17,20,,O5,Approximate,T58a,,,"phthalimide, N-(2,2-dinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5095,O=C(O)c1ccn(-c2ccccc2)n1,"InChI=1S/C10H8N2O2/c13-10(14)9-6-7-12(11-9)8-4-2-1-3-5-8/h1-7H,(H,13,14)",pKa1,3.6,20,C=0.0025,E3bg,Uncertain,T1,,,"3-Pyrazolecarboxylic acid, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5096,O=C(O)c1cnn(-c2ccccc2)c1,"InChI=1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)",pKa1,4.40-4.80,20,Based on value in 50% ethanol,E3bg,Very uncertain,T1,,,"4-Pyrazolecarboxylic acid, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,50% ethanol -serjeant5097,O=C(O)c1ccnn1-c1ccccc1,"InChI=1S/C10H8N2O2/c13-10(14)9-6-7-11-12(9)8-4-2-1-3-5-8/h1-7H,(H,13,14)",pKa1,2.7,20,C=0.0025,E3bg,Uncertain,T1,,,"5-Pyrazolecarboxylic acid, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5098,ON=Cc1ccc2cccc(O)c2n1,"InChI=1S/C10H8N2O2/c13-9-3-1-2-7-4-5-8(6-11-14)12-10(7)9/h1-6,13-14H",pKaH1,1.56,20,"I=0.2 (ref: H2O, CHCl3)",DIS,Uncertain,R50,,,"2-Quinolinecarbaldehyde oxime, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5098,ON=Cc1ccc2cccc(O)c2n1,"InChI=1S/C10H8N2O2/c13-9-3-1-2-7-4-5-8(6-11-14)12-10(7)9/h1-6,13-14H",pKa1,9.04,20,"I=0.2 (ref: H2O, CHCl3)",DIS,Uncertain,R50,,,"2-Quinolinecarbaldehyde oxime, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5099,Cc1ccc2c(N=O)ccc(O)c2n1,"InChI=1S/C10H8N2O2/c1-6-2-3-7-8(12-14)4-5-9(13)10(7)11-6/h2-5,13H,1H3",pKaH1,3.14,25,,E & O,,A83,,,"8-Quinolinol, 2-methyl-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5099,Cc1ccc2c(N=O)ccc(O)c2n1,"InChI=1S/C10H8N2O2/c1-6-2-3-7-8(12-14)4-5-9(13)10(7)11-6/h2-5,13H,1H3",pKa1,7.48,25,,E & O,,A83,,,"8-Quinolinol, 2-methyl-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5100,O=c1[nH]c(O)c(-c2ccccc2)c(=O)[nH]1,"InChI=1S/C10H8N2O3/c13-8-7(6-4-2-1-3-5-6)9(14)12-10(15)11-8/h1-5H,(H3,11,12,13,14,15)",pKa1,3.75,,Conditions not stated,E3bg,Uncertain,M68,,,"pyrimidine-2,4(1H,3H)-dione, 6-hydroxy-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5101,ON=C(C(=NO)c1ccco1)c1ccco1,"InChI=1S/C10H8N2O4/c13-11-9(7-3-1-5-15-7)10(12-14)8-4-2-6-16-8/h1-6,13-14H",pKa1,9.86,20,I=1.0(NaClO4),O5,Uncertain,S65,, Other values in B10 and M75,"2,2'-Furil dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5101,ON=C(C(=NO)c1ccco1)c1ccco1,"InChI=1S/C10H8N2O4/c13-11-9(7-3-1-5-15-7)10(12-14)8-4-2-6-16-8/h1-6,13-14H",pKa2,11.53,20,I=1.0(NaClO4),O5,Uncertain,S65,, Other values in B10 and M75,"2,2'-Furil dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5101,ON=C(C(=NO)c1ccco1)c1ccco1,"InChI=1S/C10H8N2O4/c13-11-9(7-3-1-5-15-7)10(12-14)8-4-2-6-16-8/h1-6,13-14H",pKa1,9.84,,I=1.0(NaClO4),O,,S15,, Other values in B10 and M75,"2,2'-Furil dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5101,ON=C(C(=NO)c1ccco1)c1ccco1,"InChI=1S/C10H8N2O4/c13-11-9(7-3-1-5-15-7)10(12-14)8-4-2-6-16-8/h1-6,13-14H",pKa2,11.25,,I=1.0(NaClO4),O,,S15,, Other values in B10 and M75,"2,2'-Furil dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5102,O=S(=O)(O)c1c(O)ccc2ccccc12,"InChI=1S/C10H8O4S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6,11H,(H,12,13,14)",pKa2,11.38,21,"I=0.15, mixed constant",O5,Approximate,G13,,,"1-Naphthalenesulfonic acid, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5103,O=S(=O)(O)c1ccc(O)c2ccccc12,"InChI=1S/C10H8O4S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6,11H,(H,12,13,14)",pKa2,8.32,25,C=0.004,E3bg,Approximate,M29,,,"1-Naphthalenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5103,O=S(=O)(O)c1ccc(O)c2ccccc12,"InChI=1S/C10H8O4S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6,11H,(H,12,13,14)",pKa2,8.47,21,C=0.004,O5,Approximate,G13,,,"1-Naphthalenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5103,O=S(=O)(O)c1ccc(O)c2ccccc12,"InChI=1S/C10H8O4S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6,11H,(H,12,13,14)",pKa2,8,20,C=0.00004 and 0.00005,O5,Uncertain,S106,,,"1-Naphthalenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5104,O=S(=O)(O)c1cccc2c(O)cccc12,"InChI=1S/C10H8O4S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6,11H,(H,12,13,14)",pKa2,9.11,21,"I=0.02, mixed constant",O5,Approximate,G13,,,"1-Naphthalenesulfonic acid, 5-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5105,O=S(=O)(O)c1cccc2ccc(O)cc12,"InChI=1S/C10H8O4S/c11-8-5-4-7-2-1-3-10(9(7)6-8)15(12,13)14/h1-6,11H,(H,12,13,14)",pKa2,9.48,21,"I=0.02, mixed constant",O5,Uncertain,G13,,,"1-Naphthalenesulfonic acid, 7-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5106,O=S(=O)(O)c1cccc2cccc(O)c12,"InChI=1S/C10H8O4S/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14/h1-6,11H,(H,12,13,14)",pKa2,13.02,21,"I=0.1, mixed constant",O5,Approximate,G13,,,"1-Naphthalenesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5107,O=S(=O)(O)c1ccc2ccccc2c1O,"InChI=1S/C10H8O4S/c11-10-8-4-2-1-3-7(8)5-6-9(10)15(12,13)14/h1-6,11H,(H,12,13,14)",pKa2,9.47,21,"I=0.02, mixed constant",O5,Approximate,G13,,,"2-Naphthalenesulfonic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5108,O=S(=O)(O)c1cc(O)c2ccccc2c1,"InChI=1S/C10H8O4S/c11-10-6-8(15(12,13)14)5-7-3-1-2-4-9(7)10/h1-6,11H,(H,12,13,14)",pKa2,8.5,20,"C=0.00004 & 0.00005, mixed constant",O5,Uncertain,S106,,,"2-Naphthalenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5109,O=S(=O)(O)c1ccc2cc(O)ccc2c1,"InChI=1S/C10H8O4S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6,11H,(H,12,13,14)",pKa2,9.13,25,C=0.004,E3bg,Approximate,M29,,,"2-Naphthalenesulfonic acid, 6-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5109,O=S(=O)(O)c1ccc2cc(O)ccc2c1,"InChI=1S/C10H8O4S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6,11H,(H,12,13,14)",pKa2,9.14,21,"I=0.02, mixed constant",O5,Uncertain,G13,,,"2-Naphthalenesulfonic acid, 6-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5109,O=S(=O)(O)c1ccc2cc(O)ccc2c1,"InChI=1S/C10H8O4S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6,11H,(H,12,13,14)",pKa2,8.9,20,"C=0.00004 and 0.00005, mixed constant",O5,Uncertain,S106,,,"2-Naphthalenesulfonic acid, 6-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5110,O=S(=O)(O)c1ccc2ccc(O)cc2c1,"InChI=1S/C10H8O4S/c11-9-3-1-7-2-4-10(15(12,13)14)6-8(7)5-9/h1-6,11H,(H,12,13,14)",pKa2,9.35,21,"I=0.02, mixed constant",O5,Approximate,G13,,,"2-Naphthalenesulfonic acid, 7-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5111,O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1,"InChI=1S/C10H8O5S/c11-9-4-6-1-2-8(16(13,14)15)3-7(6)5-10(9)12/h1-5,11-12H,(H,13,14,15)",pKa2,8.09,25,I=0.1(KCl),E3bg,Approximate,O11,,,"2-Naphthalenesulfonic acid, 6,7-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5111,O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1,"InChI=1S/C10H8O5S/c11-9-4-6-1-2-8(16(13,14)15)3-7(6)5-10(9)12/h1-5,11-12H,(H,13,14,15)",pKa3,11.85,25,I=0.1(KCl),E3bg,Uncertain,O11,,,"2-Naphthalenesulfonic acid, 6,7-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant5111,O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1,"InChI=1S/C10H8O5S/c11-9-4-6-1-2-8(16(13,14)15)3-7(6)5-10(9)12/h1-5,11-12H,(H,13,14,15)",pKa2,8.19,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"2-Naphthalenesulfonic acid, 6,7-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20-25, -serjeant5111,O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1,"InChI=1S/C10H8O5S/c11-9-4-6-1-2-8(16(13,14)15)3-7(6)5-10(9)12/h1-5,11-12H,(H,13,14,15)",pKa3,12.16,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"2-Naphthalenesulfonic acid, 6,7-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20-25, -serjeant5112,O=C1CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c21,"InChI=1S/C10H8N2O6/c13-8-3-1-2-5-6(11(15)16)4-7(12(17)18)10(14)9(5)8/h4,14H,1-3H2",pKa1,5.12,25,C=0.0002,O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-5,7-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5112,O=C1CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c21,"InChI=1S/C10H8N2O6/c13-8-3-1-2-5-6(11(15)16)4-7(12(17)18)10(14)9(5)8/h4,14H,1-3H2",pKa1,4.98,25,"I=0.1, mixed constant",O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-5,7-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5113,O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(O)ccc2c1,"InChI=1S/C10H8O7S2/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,8.7,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"1,3-Naphthalenedisulfonic acid, 7-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5113,O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(O)ccc2c1,"InChI=1S/C10H8O7S2/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,8.99,21,"I=0.02, mixed constant",O5,Uncertain,G13,,,"1,3-Naphthalenedisulfonic acid, 7-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5114,O=S(=O)(O)c1cc(O)cc2c(S(=O)(=O)O)cccc12,"InChI=1S/C10H8O7S2/c11-6-4-8-7(10(5-6)19(15,16)17)2-1-3-9(8)18(12,13)14/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,8.7,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"1,5-Naphthalenedisulfonic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5115,O=S(=O)(O)c1ccc(O)c2c(S(=O)(=O)O)cccc12,"InChI=1S/C10H8O7S2/c11-7-4-5-8(18(12,13)14)6-2-1-3-9(10(6)7)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,10.5,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"1,5-Naphthalenedisulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5116,O=S(=O)(O)c1ccc2c(S(=O)(=O)O)ccc(O)c2c1,"InChI=1S/C10H8O7S2/c11-9-3-4-10(19(15,16)17)7-2-1-6(5-8(7)9)18(12,13)14/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,7.6,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"1,6-Naphthalenedisulfonic acid, 4-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5117,O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O7S2/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,9.62,21,"I=0.02, mixed constant",O5,Approximate,G13,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5117,O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O7S2/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,9.52,25,C=0.004,E3bg,Approximate,M29,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5117,O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O7S2/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,9.23,25,"C=0.02, I=0.1(NaClO4), mixed constant",E3bg,Approximate,B11,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5117,O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O7S2/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,9.3,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5118,O=S(=O)(O)c1ccc2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O7S2/c11-10-5-8(19(15,16)17)4-6-3-7(18(12,13)14)1-2-9(6)10/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,8.64,21,"C=0.00004, I=0.25, mixed constant",O5,Approximate,G13,,,"2,7-Naphthalenedisulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5118,O=S(=O)(O)c1ccc2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O7S2/c11-10-5-8(19(15,16)17)4-6-3-7(18(12,13)14)1-2-9(6)10/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,8.1,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"2,7-Naphthalenedisulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa1,0.61,not_stated,"I=0.1, concentration constants",E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,, -serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa2,0.73,not_stated,"I=0.1, concentration constants",E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,, -serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa3,5.45,not_stated,"I=0.1, concentration constants",E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,, -serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa3,5.36,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,20-25, -serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa1,15.6,20,I=0.1(KNO3),O7,Very uncertain,B29,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,20-25 (assumed), -serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa3,5.56,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B12,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,, -serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa2,12.99,25,"I=0.1(NaClO4), mixed constants",E3bg,Very uncertain,B12,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,25 (assumed), -serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa3,5.38,25,"I=0.1(KNO3), concentration constant",E3bg,Approximate,L37,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,, -serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa3,5.44,16,"C=0.00005, I=0.1(NaClO4), mixed constant",O5,Uncertain,S5,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,16-23, -serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa3,5.36,20,"I=0.1(KCl), mixed constant",E3bg,Approximate,B31,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,, -serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa4,15.6,20,"I=0.1(KCl), mixed constant",O7,Very uncertain,H28,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,, -serjeant5120,CC(=O)c1c[nH]c2ccccc12,"InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3",pKa1,12.99,25,C=0.0001,O7,Uncertain,T21,,,"ethanone, 1-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Indole, 3-acetyl",serjeant,,A,, -serjeant5120,CC(=O)c1c[nH]c2ccccc12,"InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3",pK(NH),12.99,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"ethanone, 1-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Indole, 3-acetyl",serjeant,,other,,KOH -serjeant5121,Cc1[nH]c2ccccc2c1C=O,"InChI=1S/C10H9NO/c1-7-9(6-12)8-4-2-3-5-10(8)11-7/h2-6,11H,1H3",pKa1,12.47,25,C=0.0001,O5,Approximate,T21,,,"3-Indolecarbaldehyde, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5122,Nc1cc(O)c2ccccc2c1,"InChI=1S/C10H9NO/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,12H,11H2",pKaH1,4.08,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthol, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5122,Nc1cc(O)c2ccccc2c1,"InChI=1S/C10H9NO/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,12H,11H2",pKa1,9.36,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthol, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5123,Nc1cc(O)cc2ccccc12,"InChI=1S/C10H9NO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H,11H2",pKaH1,3.45,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthol, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5123,Nc1cc(O)cc2ccccc12,"InChI=1S/C10H9NO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H,11H2",pKa1,9.84,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthol, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5124,Cc1nc2ccccc2cc1O,"InChI=1S/C10H9NO/c1-7-10(12)6-8-4-2-3-5-9(8)11-7/h2-6,12H,1H3",pKaH1,5.61,25,"C=0.002, I=0.5",E3bg,Approximate,T57,Thermodynamic quantities are also given,,"3-Quinolinol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant5124,Cc1nc2ccccc2cc1O,"InChI=1S/C10H9NO/c1-7-10(12)6-8-4-2-3-5-9(8)11-7/h2-6,12H,1H3",pKa1,10.16,25,"C=0.002, I=0.5",E3bg,Approximate,T57,Thermodynamic quantities are also given,,"3-Quinolinol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5125,c1coc(CNc2ncnc3nc[nH]c23)c1,"InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)",pKaH1,3.8,,C=0.00006,O5,Uncertain,M78,,,"6-Purinylamine, N-furfuryl-","['OPSIN_name1', 'OPSIN_nickname2', 'cirpy_nickname1', 'cirpy_nickname2', 'pubchem_nickname1', 'pubchem_nickname2', 'chemaxon_name1', 'chemaxon_nickname1']",8,Kinetin; N6-Furfuryladenine,serjeant,,AH,, -serjeant5125,c1coc(CNc2ncnc3nc[nH]c23)c1,"InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)",pKa1,10,,C=0.00006,O5,Uncertain,M78,,,"6-Purinylamine, N-furfuryl-","['OPSIN_name1', 'OPSIN_nickname2', 'cirpy_nickname1', 'cirpy_nickname2', 'pubchem_nickname1', 'pubchem_nickname2', 'chemaxon_name1', 'chemaxon_nickname1']",8,Kinetin; N6-Furfuryladenine,serjeant,,A,, -serjeant5126,O=C(O)Cc1c[nH]c2ccccc12,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",pKa1,4.54,20,I=0.0005,E3bg,Approximate,P31,,,"acetic acid, 2-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5126,O=C(O)Cc1c[nH]c2ccccc12,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",pKa1,4.36,20,I=1.0(KNO3),E3bg,Approximate,P31,,,"acetic acid, 2-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant5126,O=C(O)Cc1c[nH]c2ccccc12,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",pKa2(NH),16.9,25,"In aq. KOH, H_scale",O7,Very uncertain,Y3,,,"acetic acid, 2-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,KOH -serjeant5127,Cc1c(-c2ccccc2)[nH]oc1=O,"InChI=1S/C10H9NO2/c1-7-9(11-13-10(7)12)8-5-3-2-4-6-8/h2-6,11H,1H3",pKa1,4.73,20,,O5,Approximate,B110,,,"isoxazol-5(2H)-one, 4-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5128,O=C1CC(c2ccccc2)C(=O)N1,"InChI=1S/C10H9NO2/c12-9-6-8(10(13)11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12,13)",pKa1,8.73,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F27, F29",,,"2,5-Pyrrolidinedione, 3-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,4% ethanol -serjeant5129,CC1=NOC(=O)C1=NNc1ccccc1,"InChI=1S/C10H9N3O2/c1-7-9(10(14)15-13-7)12-11-8-5-3-2-4-6-8/h2-6,11H,1H3",pKa1,6.7,20,C=0.000002,O5,Uncertain,L16,,,"isoxazol-5-one, 4,5-dihydro-3-methyl-4-phenylhydrazono-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5130,O=c1[nH]nc(Cc2ccccc2)c(=O)[nH]1,"InChI=1S/C10H9N3O2/c14-9-8(12-13-10(15)11-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,13,14,15)",pKa1,7.43,not_stated,C=0.005,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5131,Cc1c(C(=O)O)nnn1-c1ccccc1,"InChI=1S/C10H9N3O2/c1-7-9(10(14)15)11-12-13(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15)",pKa1,3.73,25,,E3bg,Uncertain,H13,,,"1,2,3-Triazole-4-carboxylic acid, 5-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5132b,ClC=1C=C(C=CC1)[C@H]1[C@@H](C1)C(=O)O,"InChI=1S/C10H9ClO2/c11-7-3-1-2-6(4-7)8-5-9(8)10(12)13/h1-4,8-9H,5H2,(H,12,13)/t8-,9+/m0/s1",pKa1,4.51,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5133b,ClC1=CC=C(C=C1)[C@H]1[C@@H](C1)C(=O)O,"InChI=1S/C10H9ClO2/c11-7-3-1-6(2-4-7)8-5-9(8)10(12)13/h1-4,8-9H,5H2,(H,12,13)/t8-,9+/m0/s1",pKa1,4.53,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-(4-chlorophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5134,COc1ccc2[nH]c(C(=O)O)cc2c1,"InChI=1S/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)",pK(NH),17.03,25,"aq. KOH, H= scale",O7,Uncertain,Y3,,,"2-Indolecarboxylic acid, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,KOH -serjeant5135b,[N+](=O)([O-])C=1C=C(C=CC1)[C@H]1[C@@H](C1)C(=O)O,"InChI=1S/C10H9NO4/c12-10(13)9-5-8(9)6-2-1-3-7(4-6)11(14)15/h1-4,8-9H,5H2,(H,12,13)/t8-,9+/m0/s1",pKa1,4.41,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-(3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5136b,[N+](=O)([O-])C1=CC=C(C=C1)[C@H]1[C@@H](C1)C(=O)O,"InChI=1S/C10H9NO4/c12-10(13)9-5-8(9)6-1-3-7(4-2-6)11(14)15/h1-4,8-9H,5H2,(H,12,13)/t8-,9+/m0/s1",pKa1,4.45,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5137a,C(N)(=O)C=1C=C(C(=CC1)O)\C=C/C(=O)O,"InChI=1S/C10H9NO4/c11-10(15)7-1-3-8(12)6(5-7)2-4-9(13)14/h1-5,12H,(H2,11,15)(H,13,14)/b4-2-",pKa1,3.63,30,Estimated value of mixed constant,,Uncertain,H36,,,"propenoic acid, 3-(3-carbamoyl-6-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5138,O=C1CCCc2c([N+](=O)[O-])ccc(O)c21,"InChI=1S/C10H9NO4/c12-8-3-1-2-6-7(11(14)15)4-5-9(13)10(6)8/h4-5,13H,1-3H2",pKa1,8.59,25,C=0.0002,O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5138,O=C1CCCc2c([N+](=O)[O-])ccc(O)c21,"InChI=1S/C10H9NO4/c12-8-3-1-2-6-7(11(14)15)4-5-9(13)10(6)8/h4-5,13H,1-3H2",pKa1,8.41,25,"I=0.1, mixed constant",O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant5139,O=C1CCCc2ccc([N+](=O)[O-])c(O)c21,"InChI=1S/C10H9NO4/c12-8-3-1-2-6-4-5-7(11(14)15)10(13)9(6)8/h4-5,13H,1-3H2",pKa1,7.95,25,C=0.0002,O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5139,O=C1CCCc2ccc([N+](=O)[O-])c(O)c21,"InChI=1S/C10H9NO4/c12-8-3-1-2-6-4-5-7(11(14)15)10(13)9(6)8/h4-5,13H,1-3H2",pKa1,7.77,25,"I=0.1, mixed constant",O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant5140,O=P(O)(O)Oc1cccc2ccccc12,"InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)",pKa1,0.97,26,"C=0.1, I=0.1, pK1 was determined in 10% dioxane-wate Value was corrected to 100% water",E3bg,Uncertain,C31,,,1-Naphthyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5140,O=P(O)(O)Oc1cccc2ccccc12,"InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)",pKa2,5.85,26,"C=0.01, I=0.1",E3bg,Approximate,C31,,,1-Naphthyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,26 (assumed), -serjeant5141,O=P(O)(O)Oc1ccc2ccccc2c1,"InChI=1S/C10H9O4P/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,11,12,13)",pKa1,1.25,26,"C=0.1, I=0.1, pK1 was determined in 10% dioxane-water Value was corrected to 100% water",E3bg,Uncertain,C31,,,2-Naphthyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5141,O=P(O)(O)Oc1ccc2ccccc2c1,"InChI=1S/C10H9O4P/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,11,12,13)",pKa2,5.83,26,"C=0.01, I=0.1",E3bg,Approximate,C31,,,2-Naphthyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,26 (assumed), -serjeant5142,O=C(O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C10H9NO6/c12-9(13)5-8(10(14)15)6-1-3-7(4-2-6)11(16)17/h1-4,8H,5H2,(H,12,13)(H,14,15)",pKa1,3.51,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5142,O=C(O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C10H9NO6/c12-9(13)5-8(10(14)15)6-1-3-7(4-2-6)11(16)17/h1-4,8H,5H2,(H,12,13)(H,14,15)",pKa2,5.08,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5143,CC1=NN(c2ccccc2)C(=O)C1,"InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3",pKa1,7.16,20,C=0.0025,E3bg,Uncertain,T1,,,"2-Pyrazolin-5-one, 3-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5144,CC1=NNC(=O)C1=NNc1ccccc1,"InChI=1S/C10H10N4O/c1-7-9(10(15)14-11-7)13-12-8-5-3-2-4-6-8/h2-6,12H,1H3,(H,13,14,15)",pKa1,8.7,20,C=0.000002,O5,Uncertain,L16,,,"2-Pyrazolin-5-one, 3-methyl-4-phenylhydrazono-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5145,CCc1cc2c(O)cccc2s1,"InChI=1S/C10H10OS/c1-2-7-6-8-9(11)4-3-5-10(8)12-7/h3-6,11H,2H2,1H3",pKa1,9.32,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-4-ol, 2-ethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,2% ethanol -serjeant5146,CCc1ccc(O)c2ccsc12,"InChI=1S/C10H10OS/c1-2-7-3-4-9(11)8-5-6-12-10(7)8/h3-6,11H,2H2,1H3",pKa1,9.41,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-4-ol, 7-ethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,2% ethanol -serjeant5147,Cc1sc2ccc(O)cc2c1C,"InChI=1S/C10H10OS/c1-6-7(2)12-10-4-3-8(11)5-9(6)10/h3-5,11H,1-2H3",pKa1,10.03,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-5-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5148,Cc1csc2c(C)cc(O)cc12,"InChI=1S/C10H10OS/c1-6-3-8(11)4-9-7(2)5-12-10(6)9/h3-5,11H,1-2H3",pKa1,10.09,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-5-ol, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5149,Cc1sc2cc(O)ccc2c1C,"InChI=1S/C10H10OS/c1-6-7(2)12-10-5-8(11)3-4-9(6)10/h3-5,11H,1-2H3",pKa1,9.84,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-6-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5150,Cc1sc2c(O)cccc2c1C,"InChI=1S/C10H10OS/c1-6-7(2)12-10-8(6)4-3-5-9(10)11/h3-5,11H,1-2H3",pKa1,8.8,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-7-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5151,O=C(Cc1c[nH]c2ccccc12)NO,"InChI=1S/C10H10N2O2/c13-10(12-14)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11,14H,5H2,(H,12,13)",pKa1,9.58,,I=0.2(NaCl),E3bg,Uncertain,C72,,,"acetohydroxamic acid, 2-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5152,O=C(O)C1CCC(c2ccccn2)=N1,"InChI=1S/C10H10N2O2/c13-10(14)9-5-4-8(12-9)7-3-1-2-6-11-7/h1-3,6,9H,4-5H2,(H,13,14)",pKa1,5.2,,"Conditions not stated -The hydrated form of this acid is said to be 2-amino-5-oxo-5(2'-pyridyl)penatoic acid",E3bg,Uncertain,S64,,,"1-Pyrroline-5-carboxylic acid, 2-(2'-pyridyl)-",['manual_no_smiles'],1,Pyrimine (anhydrous),serjeant,,A,, -serjeant5153,CCOC(=O)c1nc2c(C)nc[nH]c-2nc1=O,"InChI=1S/C10H10N4O3/c1-3-17-10(16)7-9(15)14-8-6(13-7)5(2)11-4-12-8/h4H,3H2,1-2H3,(H,11,12,14,15)",pKa1,5.74,20,C=0.0001 in 0.01M buffer,O5,Approximate,A39,,,"Ethyl 1,7-dihydro-4-methyl-7-oxopteridine-6-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5155,O=C(O)CSC(C(=O)O)c1ccccc1,"InChI=1S/C10H10O4S/c11-8(12)6-15-9(10(13)14)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,11,12)(H,13,14)",pKa1,2.98,25,,E3ag,Approximate,"S92, S93",,,"3-Thiapentanedioic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5155,O=C(O)CSC(C(=O)O)c1ccccc1,"InChI=1S/C10H10O4S/c11-8(12)6-15-9(10(13)14)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,11,12)(H,13,14)",pKa2,4.65,25,,E3ag,Approximate,"S92, S93",,,"3-Thiapentanedioic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5156,O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,"InChI=1S/C10H10N2O5/c13-9(8-4-2-1-3-5-8)6-7-10(11(14)15)12(16)17/h1-5,10H,6-7H2",pKa1,4.41,25,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"1-Butanone, 4,4-dinitro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5156,O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,"InChI=1S/C10H10N2O5/c13-9(8-4-2-1-3-5-8)6-7-10(11(14)15)12(16)17/h1-5,10H,6-7H2",pKa1,4.61,5,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"1-Butanone, 4,4-dinitro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5156,O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,"InChI=1S/C10H10N2O5/c13-9(8-4-2-1-3-5-8)6-7-10(11(14)15)12(16)17/h1-5,10H,6-7H2",pKa1,4.45,20,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"1-Butanone, 4,4-dinitro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5156,O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,"InChI=1S/C10H10N2O5/c13-9(8-4-2-1-3-5-8)6-7-10(11(14)15)12(16)17/h1-5,10H,6-7H2",pKa1,4.29,40,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"1-Butanone, 4,4-dinitro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5156,O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,"InChI=1S/C10H10N2O5/c13-9(8-4-2-1-3-5-8)6-7-10(11(14)15)12(16)17/h1-5,10H,6-7H2",pKa1,4.14,60,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"1-Butanone, 4,4-dinitro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5157,Cn1c(=O)c2nc(C(=O)O)c(=O)n(C)c2n(C)c1=O,"InChI=1S/C10H10N4O5/c1-12-6-4(11-5(8(12)16)9(17)18)7(15)14(3)10(19)13(6)2/h1-3H3,(H,17,18)",pKa1,2.82,20,,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1,3,8-trimethyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5158,COc1nc2c(nc1C(=O)O)c(=O)n(C)c(=O)n2C,"InChI=1S/C10H10N4O5/c1-13-6-4(8(15)14(2)10(13)18)11-5(9(16)17)7(12-6)19-3/h1-3H3,(H,16,17)",pKa1,2.5,20,,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4-tetrahydro-7-methoxy-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5159,CC(=O)CC(=O)Nc1ccccc1,"InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)",pKa1,10.68,20,I=0.1,O5,Approximate,M16,,,"butanamide, 3-oxo-N-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetoacetanilide,serjeant,,A,, -serjeant5159,CC(=O)CC(=O)Nc1ccccc1,"InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)",pKa1,10.48,22,"5% ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"butanamide, 3-oxo-N-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetoacetanilide,serjeant,,A,,5% ethanol -serjeant5160,CC(=O)Nc1c(C)cccc1C(=O)O,"InChI=1S/C10H11NO3/c1-6-4-3-5-8(10(13)14)9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)",pKa1,4.05,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-acetylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant5161,CC(=O)Nc1cc(C)ccc1C(=O)O,"InChI=1S/C10H11NO3/c1-6-3-4-8(10(13)14)9(5-6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)",pKa1,3.73,20,"C=0.001, 1% ethanol",E3bg,Approximate,P25,,,"benzoic acid, 2-acetylamino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant5162,CC(=O)Nc1ccc(C)cc1C(=O)O,"InChI=1S/C10H11NO3/c1-6-3-4-9(11-7(2)12)8(5-6)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)",pKa1,3.73,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-acetylamino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant5163,CC(=O)Nc1cccc(C)c1C(=O)O,"InChI=1S/C10H11NO3/c1-6-4-3-5-8(11-7(2)12)9(6)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)",pKa1,3.28,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 2-acetylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant5164,CC(=O)Nc1cccc(C(=O)O)c1C,"InChI=1S/C10H11NO3/c1-6-8(10(13)14)4-3-5-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)",pKa1,3.55,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-acetylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant5165,CC(=O)Nc1ccc(C)c(C(=O)O)c1,"InChI=1S/C10H11NO3/c1-6-3-4-8(11-7(2)12)5-9(6)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)",pKa1,3.82,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-acetylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant5166,CC(=O)Nc1ccc(C(=O)O)c(C)c1,"InChI=1S/C10H11NO3/c1-6-5-8(11-7(2)12)3-4-9(6)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)",pKa1,4.12,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-acetylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant5167,CNc1ccc(C(=O)OCC(=O)O)cc1,"InChI=1S/C10H11NO4/c1-11-8-4-2-7(3-5-8)10(14)15-6-9(12)13/h2-5,11H,6H2,1H3,(H,12,13)",pK(NMe+),2.39,,,E,,C74,,,"acetic acid, 2-(4-(N-methylamino)benzoyloxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant5167,CNc1ccc(C(=O)OCC(=O)O)cc1,"InChI=1S/C10H11NO4/c1-11-8-4-2-7(3-5-8)10(14)15-6-9(12)13/h2-5,11H,6H2,1H3,(H,12,13)",pK(COOH),3.44,,,E,,C74,,,"acetic acid, 2-(4-(N-methylamino)benzoyloxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant5169,COc1cc(NC(C)=O)ccc1C(=O)O,"InChI=1S/C10H11NO4/c1-6(12)11-7-3-4-8(10(13)14)9(5-7)15-2/h3-5H,1-2H3,(H,11,12)(H,13,14)",pKa1,4.18,,,O5,,L56,,,"benzoic acid, 4-acetylamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5170,COC(=O)[C-](C(=O)OC)[n+]1ccccc1,"InChI=1S/C10H11NO4/c1-14-9(12)8(10(13)15-2)11-6-4-3-5-7-11/h3-7H,1-2H3",pKa1,5.12,not_stated,,O5,Uncertain,N31,Values in mixed solvents are also given,,Bis(methoxycarbonyl)pyridiniomethanide,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5171,NC(Cc1cccc(C(=O)O)c1)C(=O)O,"InChI=1S/C10H11NO4/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)",pKa1(L-isomer),1.5,,Conditions not stated,E3bg,Very uncertain,T25,,,"propanoic acid, 2-amino-3-(3-carboxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5171,NC(Cc1cccc(C(=O)O)c1)C(=O)O,"InChI=1S/C10H11NO4/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)",pKa2(L-isomer),3.9,,Conditions not stated,E3bg,Very uncertain,T25,,,"propanoic acid, 2-amino-3-(3-carboxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5173,O=C(O)C[As](CC(=O)O)c1ccccc1,"InChI=1S/C10H11AsO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)(H,14,15)",pKa1,3.6,20,I=0.1(KNO3),E3bg,Approximate,P38,,,"3-Arsapentanedioic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Arsinodiacetic acid, As-phenyl",serjeant,,A,, -serjeant5173,O=C(O)C[As](CC(=O)O)c1ccccc1,"InChI=1S/C10H11AsO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)(H,14,15)",pKa2,5.03,20,I=0.1(KNO3),E3bg,Approximate,P38,,,"3-Arsapentanedioic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Arsinodiacetic acid, As-phenyl",serjeant,,A,, -serjeant5173,O=C(O)C[As](CC(=O)O)c1ccccc1,"InChI=1S/C10H11AsO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)(H,14,15)",pKa1,3.61,25,I=0.1(K2SO4),E3bg,Approximate,J5,,,"3-Arsapentanedioic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Arsinodiacetic acid, As-phenyl",serjeant,,A,, -serjeant5173,O=C(O)C[As](CC(=O)O)c1ccccc1,"InChI=1S/C10H11AsO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)(H,14,15)",pKa2,4.93,25,I=0.1(K2SO4),E3bg,Approximate,J5,,,"3-Arsapentanedioic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Arsinodiacetic acid, As-phenyl",serjeant,,A,, -serjeant5174,O=C(O)CN(CC(=O)O)c1ccccc1O,"InChI=1S/C10H11NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h1-4,12H,5-6H2,(H,13,14)(H,15,16)",pKaH1,2.98,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,P38,,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxyphenyl)",serjeant,,AH,, -serjeant5174,O=C(O)CN(CC(=O)O)c1ccccc1O,"InChI=1S/C10H11NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h1-4,12H,5-6H2,(H,13,14)(H,15,16)",pKa1,5.43,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,P38,,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxyphenyl)",serjeant,,A,, -serjeant5174,O=C(O)CN(CC(=O)O)c1ccccc1O,"InChI=1S/C10H11NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h1-4,12H,5-6H2,(H,13,14)(H,15,16)",pKa2,11.08,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,P38,,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxyphenyl)",serjeant,,A,, -serjeant5174,O=C(O)CN(CC(=O)O)c1ccccc1O,"InChI=1S/C10H11NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h1-4,12H,5-6H2,(H,13,14)(H,15,16)",pKaH1,2.98,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxyphenyl)",serjeant,,AH,, -serjeant5174,O=C(O)CN(CC(=O)O)c1ccccc1O,"InChI=1S/C10H11NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h1-4,12H,5-6H2,(H,13,14)(H,15,16)",pKa1,5.43,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxyphenyl)",serjeant,,A,, -serjeant5174,O=C(O)CN(CC(=O)O)c1ccccc1O,"InChI=1S/C10H11NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h1-4,12H,5-6H2,(H,13,14)(H,15,16)",pKa2,11.08,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxyphenyl)",serjeant,,A,, -serjeant5175,NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O,"InChI=1S/C10H11NO5/c11-7(10(15)16)4-5-1-2-8(12)6(3-5)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)(H,15,16)",pKaH1,2,,,E3bg,Uncertain,L6,,,"propanoic acid, 2-amino-3-(3-carboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5175,NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O,"InChI=1S/C10H11NO5/c11-7(10(15)16)4-5-1-2-8(12)6(3-5)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)(H,15,16)",pKa1,3.4,,,E3bg,Uncertain,L6,,,"propanoic acid, 2-amino-3-(3-carboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5175,NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O,"InChI=1S/C10H11NO5/c11-7(10(15)16)4-5-1-2-8(12)6(3-5)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)(H,15,16)",pKa2,9.3,,,E3bg,Uncertain,L6,,,"propanoic acid, 2-amino-3-(3-carboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5175,NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O,"InChI=1S/C10H11NO5/c11-7(10(15)16)4-5-1-2-8(12)6(3-5)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)(H,15,16)",pKa3,>12,,,E3bg,Uncertain,L6,,,"propanoic acid, 2-amino-3-(3-carboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5176,CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C10H11N3O7/c1-10(2,3)7-5(11(15)16)4-6(12(17)18)9(14)8(7)13(19)20/h4,14H,1-3H3",pKa1,1.59,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"phenol, 3-tert-butyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5178,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pK(NH),18.25,25,"In aq. KOH, H_ scale",O7,Very uncertain,Y3,,,"indol-5-ol, 3-(2-aminoethyl)-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Serotonine,serjeant,,other,,KOH -serjeant5179,N#CC1C(=O)NC(=O)C12CCCCC2,"InChI=1S/C10H12N2O2/c11-6-7-8(13)12-9(14)10(7)4-2-1-3-5-10/h7H,1-5H2,(H,12,13,14)",pK(NH),7.09,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"2-Azaspiro[4.5]decane-4-carbonitrile, 1,3-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol -serjeant5180,CN1CC(C2=C(O)CN(C)C2=O)=CC1=O,"InChI=1S/C10H12N2O3/c1-11-4-6(3-8(11)14)9-7(13)5-12(2)10(9)15/h3,13H,4-5H2,1-2H3",pKa1,3.46,,Conditions not stated,O5,Uncertain,M109,,,"3,4'-Bi-3-pyrroline-2,2'-dione, 4-hydroxy-1,1'-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5181,CC1NC(=O)C=C1C1=C(O)C(C)NC1=O,"InChI=1S/C10H12N2O3/c1-4-6(3-7(13)11-4)8-9(14)5(2)12-10(8)15/h3-5,14H,1-2H3,(H,11,13)(H,12,15)",pKa1,3.09,,Conditions not stated,O5,Uncertain,M109,,,"3,4'-Bi-3-pyrroline-2,2'-dione, 4-hydroxy-5,5'-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5182,CCOC(=O)c1ccc(C(=O)NN)cc1,"InChI=1S/C10H12N2O3/c1-2-15-10(14)8-5-3-7(4-6-8)9(13)12-11/h3-6H,2,11H2,1H3,(H,12,13)",pK(NH),12.38,,,O,,T44,,,Ethyl (4-hydrazinocarbonyl)benzoate,"['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,, -serjeant5184,C=CCC1(CC=C)C(=O)NC(=O)NC1=O,"InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)",pKa1,7.79,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diallyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5185,CN1CC(O)C2=CC(=NNC(N)=O)C(=O)C=C21,"InChI=1S/C10H12N4O3/c1-14-4-9(16)5-2-6(12-13-10(11)17)8(15)3-7(5)14/h2-3,9,16H,4H2,1H3,(H3,11,13,17)",pKa2,10.8,20,"C=0.005, mixed constant",E3d,Uncertain,R20,,,"6-Indolinone, 3-hydroxy-1-methyl-5-semicarbazono-","['OPSIN_name1', 'manual_only_one']",2,DL-Adrenochrome semicarbazone,serjeant,,A,, -serjeant5186,CCOc1ccccc1[Se]CC(=O)O,"InChI=1S/C10H12O3Se/c1-2-13-8-5-3-4-6-9(8)14-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)",pKa1,3.9,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-ethoxyphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5187,CCOc1ccc([Se]CC(=O)O)cc1,"InChI=1S/C10H12O3Se/c1-2-13-8-3-5-9(6-4-8)14-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)",pKa1,3.86,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-ethoxyphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5188,O=C(O)CN(CC(=O)O)Cc1ccccn1,"InChI=1S/C10H12N2O4/c13-9(14)6-12(7-10(15)16)5-8-3-1-2-4-11-8/h1-4H,5-7H2,(H,13,14)(H,15,16)",pKaH1,2.6,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,T27,,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-pyridylmethyl)",serjeant,,AH,, -serjeant5188,O=C(O)CN(CC(=O)O)Cc1ccccn1,"InChI=1S/C10H12N2O4/c13-9(14)6-12(7-10(15)16)5-8-3-1-2-4-11-8/h1-4H,5-7H2,(H,13,14)(H,15,16)",pKa1,8.21,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T27,,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-pyridylmethyl)",serjeant,,A,25 (assumed), -serjeant5188,O=C(O)CN(CC(=O)O)Cc1ccccn1,"InChI=1S/C10H12N2O4/c13-9(14)6-12(7-10(15)16)5-8-3-1-2-4-11-8/h1-4H,5-7H2,(H,13,14)(H,15,16)",pKaH1,2.85,20,"I=0.1((CH3)4NNO3), concentration constants",E3bg,Approximate,I10,,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-pyridylmethyl)",serjeant,,AH,, -serjeant5188,O=C(O)CN(CC(=O)O)Cc1ccccn1,"InChI=1S/C10H12N2O4/c13-9(14)6-12(7-10(15)16)5-8-3-1-2-4-11-8/h1-4H,5-7H2,(H,13,14)(H,15,16)",pKa1,8.25,20,"I=0.1((CH3)4NNO3), concentration constants",E3bg,Approximate,I10,,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-pyridylmethyl)",serjeant,,A,, -serjeant5188,O=C(O)CN(CC(=O)O)Cc1ccccn1,"InChI=1S/C10H12N2O4/c13-9(14)6-12(7-10(15)16)5-8-3-1-2-4-11-8/h1-4H,5-7H2,(H,13,14)(H,15,16)",pKaH1,3.06,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-pyridylmethyl)",serjeant,,AH,, -serjeant5188,O=C(O)CN(CC(=O)O)Cc1ccccn1,"InChI=1S/C10H12N2O4/c13-9(14)6-12(7-10(15)16)5-8-3-1-2-4-11-8/h1-4H,5-7H2,(H,13,14)(H,15,16)",pKa1,8.22,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-pyridylmethyl)",serjeant,,A,, -serjeant5190,Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-],"InChI=1S/C10H12N2O5/c1-5(2)7-4-8(11(14)15)6(3)9(10(7)13)12(16)17/h4-5,13H,1-3H3",pKa1,3.958,25,C=0.0001,O5a,Reliable,R30,,,"phenol, 2-isopropyl-5-methyl-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5193,[O-][n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O,"InChI=1S/C10H12N4O6/c15-1-4-6(16)7(17)10(20-4)13-2-11-5-8(13)12-3-14(19)9(5)18/h2-4,6-7,10,15-18H,1H2/t4-,6-,7-,10-/m1/s1",pKa1,5.4,25,I=0.1(NaClO4),O5,Approximate,S70,,,Inosine-N(1)-oxide,"['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5194,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",pKa1,5.67,25,,E3bg,Approximate,C52,Thermodynamic quantities are also given,,Xanthosine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Purine-2,6(1H,3H)-dione, 9-(β-D-ribofuranosyl)-",serjeant,,A,, -serjeant5194,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",pKa3,12.85,10,,CAL,Approximate,C52,Thermodynamic quantities are also given,,Xanthosine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Purine-2,6(1H,3H)-dione, 9-(β-D-ribofuranosyl)-",serjeant,,A,, -serjeant5194,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",pKa3,12,25,,CAL,Uncertain,C52,Thermodynamic quantities are also given,,Xanthosine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Purine-2,6(1H,3H)-dione, 9-(β-D-ribofuranosyl)-",serjeant,,A,, -serjeant5194,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",pKa3,11.76,40,,CAL,Uncertain,C52,Thermodynamic quantities are also given,,Xanthosine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Purine-2,6(1H,3H)-dione, 9-(β-D-ribofuranosyl)-",serjeant,,A,, -serjeant5195,CC(C)(C)c1ccc(O)c(Cl)c1,"InChI=1S/C10H13ClO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3",pKa1,8.58,25,"C=0.0001-0.0002, I=0.1, mixed constant",O5,Approximate,S76,,,"phenol, 4-tert-butyl-2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5196,Cc1cc(O)c(C(C)C)cc1Cl,"InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3",pKa1,9.98,20,,O5,Approximate,D31,,,"phenol, 4-chloro-5-methyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5197,N#CC12CCC(C(=O)O)(CC1)CC2,"InChI=1S/C10H13NO2/c11-7-9-1-4-10(5-2-9,6-3-9)8(12)13/h1-6H2,(H,12,13)",pKa1,4.545,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.2]octane-1-carboxylic acid, 4-cyano-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5198,CCCC(=O)N(O)c1ccccc1,"InChI=1S/C10H13NO2/c1-2-6-10(12)11(13)9-7-4-3-5-8-9/h3-5,7-8,13H,2,6H2,1H3",pKa1,8.94,25,"C=0.01, I=0.01",E3bg,Approximate,S67,,,"butanohydroxamic acid, N-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5199,NCCC(C(=O)O)c1ccccc1,"InChI=1S/C10H13NO2/c11-7-6-9(10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)",pKaH1,3.75,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5199,NCCC(C(=O)O)c1ccccc1,"InChI=1S/C10H13NO2/c11-7-6-9(10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)",pKa1,10.5,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5200,NCC(CC(=O)O)c1ccccc1,"InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)",pKaH1,4.07,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5200,NCC(CC(=O)O)c1ccccc1,"InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)",pKa1,9.95,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5201,NC(CCC(=O)O)c1ccccc1,"InChI=1S/C10H13NO2/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)",pKaH1,4.18,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5201,NC(CCC(=O)O)c1ccccc1,"InChI=1S/C10H13NO2/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)",pKa1,9.41,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5202,CCc1cc(O)cc(CC)c1N=O,"InChI=1S/C10H13NO2/c1-3-7-5-9(12)6-8(4-2)10(7)11-13/h5-6,12H,3-4H2,1-2H3",pKa1,8.34,25,"C=0.04, mixed constant",E3bg,Uncertain,V8,,,"phenol, 3,5-diethyl-4-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5203,NCc1ccccc1CCC(=O)O,"InChI=1S/C10H13NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-4H,5-7,11H2,(H,12,13)",pKa1,4.22,25,,E3ag,Approximate,H48,Values in mixed solvents are also given,,"propanoic acid, 3-(2-aminomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5204,NCc1ccc(CCC(=O)O)cc1,"InChI=1S/C10H13NO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4H,5-7,11H2,(H,12,13)",pKa1,4.28,25,,E3ag,Approximate,H48,Values in mixed solvents are also given,,"propanoic acid, 3-(4-aminomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5205,CCc1cc([N+](=O)[O-])cc(CC)c1O,"InChI=1S/C10H13NO3/c1-3-7-5-9(11(13)14)6-8(4-2)10(7)12/h5-6,12H,3-4H2,1-2H3",pKa1,7.73,25,"C=0.04, mixed constant",E3bg,Uncertain,V8,,,"phenol, 2,6-diethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5206,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.5,25,,E3bg,Approximate,C52,Thermodynamic quantities are also given,,Adenosine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant5206,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.6,25,I=0.1,E3bg,Approximate,W3,,,Adenosine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant5206,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.5,,Conditions not stated,E3bg/O5,Uncertain,K34,,,Adenosine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant5206,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKa1,12.35,25,Conditions not stated,CAL,Approximate,"I33, I34",Thermodynamic quantities are also given,,Adenosine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5206,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKa1,12.34,25,Conditions not stated,CAL,Approximate,C51,,,Adenosine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5208,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,1.9,25,Other values in H29,CAL,Uncertain,C52,Thermodynamic quantities are also given, Other values in H29,Guanosine,['manual_inconsistent'],1,"Purine-6(1H)-one, 2-amino-9-(β-D-ribofuranosyl)-",serjeant,,AH,, -serjeant5208,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKa1,9.25,25,Other values in H29,E3bg,Approximate,C52,Thermodynamic quantities are also given, Other values in H29,Guanosine,['manual_inconsistent'],1,"Purine-6(1H)-one, 2-amino-9-(β-D-ribofuranosyl)-",serjeant,,A,, -serjeant5208,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKa2,12.83,10,Other values in H29,CAL,Uncertain,C52,Thermodynamic quantities are also given, Other values in H29,Guanosine,['manual_inconsistent'],1,"Purine-6(1H)-one, 2-amino-9-(β-D-ribofuranosyl)-",serjeant,,A,, -serjeant5208,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKa2,12.33,25,Other values in H29,CAL,Approximate,C52,Thermodynamic quantities are also given, Other values in H29,Guanosine,['manual_inconsistent'],1,"Purine-6(1H)-one, 2-amino-9-(β-D-ribofuranosyl)-",serjeant,,A,, -serjeant5208,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKa2,11.6,40,Other values in H29,CAL,Approximate,C52,Thermodynamic quantities are also given, Other values in H29,Guanosine,['manual_inconsistent'],1,"Purine-6(1H)-one, 2-amino-9-(β-D-ribofuranosyl)-",serjeant,,A,, -serjeant5208,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,2.2,20,I=1.0(NaNO3),E3bg,Uncertain,F19,, Other values in H29,Guanosine,['manual_inconsistent'],1,"Purine-6(1H)-one, 2-amino-9-(β-D-ribofuranosyl)-",serjeant,,AH,, -serjeant5208,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKa1,9.24,20,I=1.0(NaNO3),E3bg,Approximate,F19,, Other values in H29,Guanosine,['manual_inconsistent'],1,"Purine-6(1H)-one, 2-amino-9-(β-D-ribofuranosyl)-",serjeant,,A,20 (assumed), -serjeant5210,CC(Cc1ccccc1)NC(=S)S,"InChI=1S/C10H13NS2/c1-8(11-10(12)13)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,11,12,13)",pKa1,2.82,,C=0.1,E,,T65,,,"methanedithioic acid, (1-methyl-2-phenyl)ethylamino-","['chemaxon_name1', 'manual_only_one']",2,"Dithiocarbamic acid, N-(1-methyl-2-phenyl)ethyl",serjeant,,A,, -serjeant5212,CCC(O)(C(=N)N)c1ccccc1,"InChI=1S/C10H14N2O/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3,(H3,11,12)",pKaH1,11.06,25,"I=0.1(KCl) -Decomposition occurs; results obtained from extrapolation to zero time",E3ag,Uncertain,G34,,,"butanamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5212,CCC(O)(C(=N)N)c1ccccc1,"InChI=1S/C10H14N2O/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3,(H3,11,12)",pKa1,12.86,25,"I=0.1(KCl) -Decomposition occurs; results obtained from extrapolation to zero time",E3ag,Uncertain,G34,,,"butanamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5213,O=S(O)CCCCc1ccccc1,"InChI=1S/C10H14O2S/c11-13(12)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,11,12)",pKa1,2.23,20,"C=0.02, mixed constant",E3bg,Approximate,R54,,,"butanesulfinic acid, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5214,C[Si](C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.089,25,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5214,C[Si](C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.24,25,C=0.00001,O5,Approximate,B60,,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5214,C[Si](C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.14,15,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5214,C[Si](C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.121,20,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5214,C[Si](C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.054,30,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5214,C[Si](C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.032,35,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5214,C[Si](C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,3.996,40,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5215,C[Si](C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.198,25,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5215,C[Si](C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.27,25,C=0.00001,O5,Approximate,B60,,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5215,C[Si](C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.269,15,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5215,C[Si](C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.229,20,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5215,C[Si](C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.15,30,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5215,C[Si](C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.118,35,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5215,C[Si](C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.086,40,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5216,C=CCC1(C(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)",pKa1,7.91,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-allyl-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5217,CC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C10H14N4O4/c1-6(15)12-4-9(16)14-8(10(17)18)2-7-3-11-5-13-7/h3,5,8H,2,4H2,1H3,(H,11,13)(H,12,15)(H,14,16)(H,17,18)/t8-/m0/s1",pKaH1,2.99,25,I=0.16 (KCl),E3bg,Approximate,B153,,,3-Azapentanoic acid 5-acetylamino-2-(imidazol-4-yl)methyl-4-oxo-,['manual_inconsistent'],1,N-Acetylglycyl-L-histidine,serjeant,,AH,, -serjeant5217,CC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C10H14N4O4/c1-6(15)12-4-9(16)14-8(10(17)18)2-7-3-11-5-13-7/h3,5,8H,2,4H2,1H3,(H,11,13)(H,12,15)(H,14,16)(H,17,18)/t8-/m0/s1",pKa1,7.11,25,I=0.16 (KCl),E3bg,Approximate,B153,,,3-Azapentanoic acid 5-acetylamino-2-(imidazol-4-yl)methyl-4-oxo-,['manual_inconsistent'],1,N-Acetylglycyl-L-histidine,serjeant,,A,, -serjeant5218,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1",pKa2,9.65,20,I=1.0(NaNO3),E3bg,Approximate,F19,,,"uridine, 2'-deoxy-5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thymidine,serjeant,,A,, -serjeant5218,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1",pKa2,9.8,,Conditions not stated,O5,Uncertain,L8,,,"uridine, 2'-deoxy-5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thymidine,serjeant,,A,, -serjeant5219,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O,"InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1",pKa1,9.68,not_stated,I=0.05,O5,Uncertain,F33,,,"uridine, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,1-β-D-Ribofuranosylthymine,serjeant,,A,, -serjeant5220,Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]c1=O,"InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6+,7-,9-/m1/s1",pKa1,9.75,not_stated,I=0.05,O5,Uncertain,F33,,,1-β-D-Xylofuranosylthymine,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5221,O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O,"InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa1,2.89,25,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,G9,,,"3,6-Dithiaoctanedioic acid, 4,5-bis(carboxymethylthio)- (SS'S""S""'-Ethanediylidenetetrakis(thioacetic acid))-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant5221,O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O,"InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa2,3.54,25,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,G9,,,"3,6-Dithiaoctanedioic acid, 4,5-bis(carboxymethylthio)- (SS'S""S""'-Ethanediylidenetetrakis(thioacetic acid))-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant5221,O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O,"InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa3,3.96,25,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,G9,,,"3,6-Dithiaoctanedioic acid, 4,5-bis(carboxymethylthio)- (SS'S""S""'-Ethanediylidenetetrakis(thioacetic acid))-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant5221,O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O,"InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa1,3.24,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,S3,,,"3,6-Dithiaoctanedioic acid, 4,5-bis(carboxymethylthio)- (SS'S""S""'-Ethanediylidenetetrakis(thioacetic acid))-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant5221,O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O,"InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa2,3.56,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,S3,,,"3,6-Dithiaoctanedioic acid, 4,5-bis(carboxymethylthio)- (SS'S""S""'-Ethanediylidenetetrakis(thioacetic acid))-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant5221,O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O,"InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa3,3.99,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,S3,,,"3,6-Dithiaoctanedioic acid, 4,5-bis(carboxymethylthio)- (SS'S""S""'-Ethanediylidenetetrakis(thioacetic acid))-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant5221,O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O,"InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa4,4.93,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,S3,,,"3,6-Dithiaoctanedioic acid, 4,5-bis(carboxymethylthio)- (SS'S""S""'-Ethanediylidenetetrakis(thioacetic acid))-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant5222,CN(C)CCc1ccccc1O,"InChI=1S/C10H15NO/c1-11(2)8-7-9-5-3-4-6-10(9)12/h3-6,12H,7-8H2,1-2H3",pK(OH),8.75,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"phenol, 2-(2-dimethylamino)ethyl-",['manual_no_smiles'],1,,serjeant,,other,, -serjeant5223,CN(C)CCc1cccc(O)c1,"InChI=1S/C10H15NO/c1-11(2)7-6-9-4-3-5-10(12)8-9/h3-5,8,12H,6-7H2,1-2H3",pK(OH),9.24,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"phenol, 3-(2-dimethylamino)ethyl-",['manual_no_smiles'],1,,serjeant,,other,, -serjeant5224,CN(C)CCc1ccc(O)cc1,"InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3",pK(OH),9.46,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"phenol, 4-(2-dimethylamino)ethyl-",['manual_no_smiles'],1,,serjeant,,other,, -serjeant5225,Cc1ccc(O)c(CN(C)C)c1,"InChI=1S/C10H15NO/c1-8-4-5-10(12)9(6-8)7-11(2)3/h4-6,12H,7H2,1-3H3",pKa1,8.7,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2-(dimethylamino)methyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5226,Cc1cccc(CN(C)C)c1O,"InChI=1S/C10H15NO/c1-8-5-4-6-9(10(8)12)7-11(2)3/h4-6,12H,7H2,1-3H3",pKa1,8.3,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2-(dimethylamino)methyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5227,CCCN(O)N=Nc1ccc(C)cc1,"InChI=1S/C10H15N3O/c1-3-8-13(14)12-11-10-6-4-9(2)5-7-10/h4-7,14H,3,8H2,1-2H3",pKa1,12.79,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 3-propyl-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5228,CC(C)(O)CCNc1ncnc2nc[nH]c12,"InChI=1S/C10H15N5O/c1-10(2,16)3-4-11-8-7-9(13-5-12-7)15-6-14-8/h5-6,16H,3-4H2,1-2H3,(H2,11,12,13,14,15)",pKa1,4.96,22,,E3bg,Approximate,M53,,,"2-Butanol, 4-(6-purinyl)amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5229,COc1ccc(O)c(CN(C)C)c1,"InChI=1S/C10H15NO2/c1-11(2)7-8-6-9(13-3)4-5-10(8)12/h4-6,12H,7H2,1-3H3",pKa1,8.62,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2-(dimethylamino)methyl-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5230,COc1cccc(CN(C)C)c1O,"InChI=1S/C10H15NO2/c1-11(2)7-8-5-4-6-9(13-3)10(8)12/h4-6,12H,7H2,1-3H3",pKa1,8.42,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2-(dimethylamino)methyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5231,Nc1c(C(=O)O)ncn1C1CCCCC1,"InChI=1S/C10H15N3O2/c11-9-8(10(14)15)12-6-13(9)7-4-2-1-3-5-7/h6-7H,1-5,11H2,(H,14,15)",pKaH1,3.18,20,"C=0.0001, I=0.10(NaCl)",O5,Uncertain,L58,,,"4-Imidazolecarboxylic acid, 5-amino-1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5231,Nc1c(C(=O)O)ncn1C1CCCCC1,"InChI=1S/C10H15N3O2/c11-9-8(10(14)15)12-6-13(9)7-4-2-1-3-5-7/h6-7H,1-5,11H2,(H,14,15)",pKa1,6.94,20,"C=0.0001, I=0.10(NaCl)",O5,Uncertain,L58,,,"4-Imidazolecarboxylic acid, 5-amino-1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5231,Nc1c(C(=O)O)ncn1C1CCCCC1,"InChI=1S/C10H15N3O2/c11-9-8(10(14)15)12-6-13(9)7-4-2-1-3-5-7/h6-7H,1-5,11H2,(H,14,15)",pKaH1,3.17,20,"C=0.01, mixed constants",E3bg,Approximate,L58,,,"4-Imidazolecarboxylic acid, 5-amino-1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,20 (assumed), -serjeant5231,Nc1c(C(=O)O)ncn1C1CCCCC1,"InChI=1S/C10H15N3O2/c11-9-8(10(14)15)12-6-13(9)7-4-2-1-3-5-7/h6-7H,1-5,11H2,(H,14,15)",pKa1,7.29,20,"C=0.01, mixed constants",E3bg,Approximate,L58,,,"4-Imidazolecarboxylic acid, 5-amino-1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant5233,CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C10H15N3O5/c1-11-6-2-3-13(10(17)12-6)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,14-16H,4H2,1H3,(H,11,12,17)/t5-,7-,8-,9-/m1/s1",pKa1,3.85,22,,O5,Uncertain,S141,,,"Cytidine, N(4)-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Pyrimidin-2(1H)-one, 4-methylamino-1-(β-D-ribofuranosyl)-",serjeant,,A,, -serjeant5234,O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1,"InChI=1S/C10H15NO6/c12-7(13)5-11(6-8(14)15)10(9(16)17)3-1-2-4-10/h1-6H2,(H,12,13)(H,14,15)(H,16,17)",pKaH1,1.61,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,I14,,,"3-Azapentanedioic acid, 3-(1-carboxycyclopentyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-carboxycyclopentyl)",serjeant,,AH,, -serjeant5234,O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1,"InChI=1S/C10H15NO6/c12-7(13)5-11(6-8(14)15)10(9(16)17)3-1-2-4-10/h1-6H2,(H,12,13)(H,14,15)(H,16,17)",pKa1,2.56,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-(1-carboxycyclopentyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-carboxycyclopentyl)",serjeant,,A,20 (assumed), -serjeant5234,O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1,"InChI=1S/C10H15NO6/c12-7(13)5-11(6-8(14)15)10(9(16)17)3-1-2-4-10/h1-6H2,(H,12,13)(H,14,15)(H,16,17)",pKa2,11.69,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-(1-carboxycyclopentyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-carboxycyclopentyl)",serjeant,,A,20 (assumed), -serjeant5235,CCC(N)(CS)c1ccccc1,"InChI=1S/C10H15NS/c1-2-10(11,8-12)9-6-4-3-5-7-9/h3-7,12H,2,8,11H2,1H3",pKaH1,7.65,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"butanethiol, 2-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5235,CCC(N)(CS)c1ccccc1,"InChI=1S/C10H15NS/c1-2-10(11,8-12)9-6-4-3-5-7-9/h3-7,12H,2,8,11H2,1H3",pKa1,10.15,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"butanethiol, 2-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5236,CC(S)(CN)Cc1ccccc1,"InChI=1S/C10H15NS/c1-10(12,8-11)7-9-5-3-2-4-6-9/h2-6,12H,7-8,11H2,1H3",pKaH1,8,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-2-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5236,CC(S)(CN)Cc1ccccc1,"InChI=1S/C10H15NS/c1-10(12,8-11)7-9-5-3-2-4-6-9/h2-6,12H,7-8,11H2,1H3",pKa1,10.86,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-2-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5237,CCCc1c(CC)c(=O)[nH]c(=O)n1C,"InChI=1S/C10H16N2O2/c1-4-6-8-7(5-2)9(13)11-10(14)12(8)3/h4-6H2,1-3H3,(H,11,13,14)",pKa1,10.4,,,,,D48,,,"pyrimidine-2,4(1H,3H)-dione, 5-ethyl-1-methyl-6-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5238,CCCc1[nH]c(=O)n(C)c(=O)c1CC,"InChI=1S/C10H16N2O2/c1-4-6-8-7(5-2)9(13)12(3)10(14)11-8/h4-6H2,1-3H3,(H,11,14)",pKa1,11.1,,,,,D48,,,"pyrimidine-2,4(1H,3H)-dione, 5-ethyl-3-methyl-6-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5239,CCCCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)",pKa1,7.92,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-butyl-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKaH2,0.26,25,"C=0.001, I=2.0(HCl-NaCl), concentration constants",O5,Uncertain,O18,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,AH,, -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKaH1,0.96,25,"C=0.001, I=2.0(HCl-NaCl), concentration constants",O5,Uncertain,O18,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,AH,, -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa1,2.7,25,"C=0.001, I=2.0(HCl-NaCl), concentration constants",E3bg,Uncertain,O18,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,25 (assumed), -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa1,2.02,20,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Uncertain,M93,Thermodynamic quantities are derived from the results," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa2,2.66,20,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Uncertain,M93,Thermodynamic quantities are derived from the results," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa3,6.21,20,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M93,Thermodynamic quantities are derived from the results," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa4,10.31,20,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M93,Thermodynamic quantities are derived from the results," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa3,6.14,30,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M93,Thermodynamic quantities are derived from the results," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa4,10.12,30,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M93,Thermodynamic quantities are derived from the results," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa3,5.98,40,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M93,Thermodynamic quantities are derived from the results," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa4,9.91,40,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M93,Thermodynamic quantities are derived from the results," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa1,2,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa2,2.67,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa3,6,16,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa4,10.23,16,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa1,2.2,20,"I=1.0((CH3)4NCl), concentration constants",E3bh,Uncertain,A55,Values in other inert salt solutions are also given," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa2,2.7,20,"I=1.0((CH3)4NCl), concentration constants",E3bh,Uncertain,A55,Values in other inert salt solutions are also given," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa3,6.07,20,"I=1.0((CH3)4NCl), concentration constants",E3bh,Approximate,A55,Values in other inert salt solutions are also given," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa4,10.12,20,"I=1.0((CH3)4NCl), concentration constants",E3bh,Approximate,A55,Values in other inert salt solutions are also given," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa1,1.99,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S34,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa2,2.67,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S34,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa3,6.16,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S34,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa4,10.26,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S34,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa1,2.6,25,I=0.1 (KCl),"E3bg, R3g",Approximate,S34,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa2,2.67,25,I=0.1 (KCl),"E3bg, R3g",Approximate,S34,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa3,6.16,25,I=0.1 (KCl),"E3bg, R3g",Approximate,S34,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,25 (assumed), -serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa4,10.26,25,I=0.1 (KCl),"E3bg, R3g",Approximate,S34,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,25 (assumed), -serjeant5241,CN(C)C12CCC(C(=O)O)(CC1)C2,"InChI=1S/C10H17NO2/c1-11(2)10-5-3-9(7-10,4-6-10)8(12)13/h3-7H2,1-2H3,(H,12,13)",pKa1,3.716,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.1]heptane-1-carboxylic acid, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5242,CCCCCCCc1n[nH]c(=O)[nH]c1=O,"InChI=1S/C10H17N3O2/c1-2-3-4-5-6-7-8-9(14)11-10(15)13-12-8/h2-7H2,1H3,(H2,11,13,14,15)",pKa1,7.8,not_stated,,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-heptyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5243,O=C(O)CN(CC(=O)O)C1CCCCC1,"InChI=1S/C10H17NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H,12,13)(H,14,15)",pKaH1,1.62,25,"I=0.5(NaClO4), concentration constants",E3bg,Uncertain,F49,,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-cyclohexyl",serjeant,,AH,, -serjeant5243,O=C(O)CN(CC(=O)O)C1CCCCC1,"InChI=1S/C10H17NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H,12,13)(H,14,15)",pKa1,2.22,25,"I=0.5(NaClO4), concentration constants",E3bg,Approximate,F49,,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-cyclohexyl",serjeant,,A,25 (assumed), -serjeant5243,O=C(O)CN(CC(=O)O)C1CCCCC1,"InChI=1S/C10H17NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H,12,13)(H,14,15)",pKa2,10.59,25,"I=0.5(NaClO4), concentration constants",E3bg,Approximate,F49,,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-cyclohexyl",serjeant,,A,25 (assumed), -serjeant5243,O=C(O)CN(CC(=O)O)C1CCCCC1,"InChI=1S/C10H17NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H,12,13)(H,14,15)",pKa1,2.15,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-cyclohexyl",serjeant,,A,, -serjeant5243,O=C(O)CN(CC(=O)O)C1CCCCC1,"InChI=1S/C10H17NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H,12,13)(H,14,15)",pKa2,10.81,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-cyclohexyl",serjeant,,A,, -serjeant5243,O=C(O)CN(CC(=O)O)C1CCCCC1,"InChI=1S/C10H17NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H,12,13)(H,14,15)",pKa1,2.15,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-cyclohexyl",serjeant,,A,, -serjeant5243,O=C(O)CN(CC(=O)O)C1CCCCC1,"InChI=1S/C10H17NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H,12,13)(H,14,15)",pKa2,10.81,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-cyclohexyl",serjeant,,A,, -serjeant5244,CCOC(=O)NCc1c(NC(=O)OCC)nnn1C,"InChI=1S/C10H17N5O4/c1-4-18-9(16)11-6-7-8(13-14-15(7)3)12-10(17)19-5-2/h4-6H2,1-3H3,(H,11,16)(H,12,17)",pKa1,12.94,20,C=0.0001,O5,Approximate,A20,,,"Ethyl (5-(ethoxycarbonylaminomethyl)-1-methyl-1,2,3-triazol-4-yl)aminomethanoate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5245,O=C(O)CN(CC(=O)O)C1CCCCC1O,"InChI=1S/C10H17NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h7-8,12H,1-6H2,(H,13,14)(H,15,16)",pKa1,2.32,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-(2-hydroxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxycyclohexyl)",serjeant,,A,, -serjeant5245,O=C(O)CN(CC(=O)O)C1CCCCC1O,"InChI=1S/C10H17NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h7-8,12H,1-6H2,(H,13,14)(H,15,16)",pKa2,9.57,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-(2-hydroxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxycyclohexyl)",serjeant,,A,, -serjeant5245,O=C(O)CN(CC(=O)O)C1CCCCC1O,"InChI=1S/C10H17NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h7-8,12H,1-6H2,(H,13,14)(H,15,16)",pKa1,2.32,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-(2-hydroxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxycyclohexyl)",serjeant,,A,, -serjeant5245,O=C(O)CN(CC(=O)O)C1CCCCC1O,"InChI=1S/C10H17NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h7-8,12H,1-6H2,(H,13,14)(H,15,16)",pKa2,9.57,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-(2-hydroxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxycyclohexyl)",serjeant,,A,, -serjeant5246,O=C(O)CN(CC(=O)O)CC1CCCCO1,"InChI=1S/C10H17NO5/c12-9(13)6-11(7-10(14)15)5-8-3-1-2-4-16-8/h8H,1-7H2,(H,12,13)(H,14,15)",pKaH1,1.88,20,"I=0.1(KNO3), concentration constants",E3bg,Approximate,I11,,,"3-Azapentanedioic acid, 3-(tetrahydropyran-2-yl)methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(tetrahydropyran-2-yl)methyl",serjeant,,AH,, -serjeant5246,O=C(O)CN(CC(=O)O)CC1CCCCO1,"InChI=1S/C10H17NO5/c12-9(13)6-11(7-10(14)15)5-8-3-1-2-4-16-8/h8H,1-7H2,(H,12,13)(H,14,15)",pKa1,9.04,20,"I=0.1(KNO3), concentration constants",E3bg,Approximate,I11,,,"3-Azapentanedioic acid, 3-(tetrahydropyran-2-yl)methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(tetrahydropyran-2-yl)methyl",serjeant,,A,, -serjeant5247,CCOC(=O)CCC(=O)C(N)C(=O)OCC,"InChI=1S/C10H17NO5/c1-3-15-8(13)6-5-7(12)9(11)10(14)16-4-2/h9H,3-6,11H2,1-2H3",pKaH1,5.82,22,,E3bg,Uncertain,L7,,,Diethyl 2-amino-3-oxohexanedioate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant5247,CCOC(=O)CCC(=O)C(N)C(=O)OCC,"InChI=1S/C10H17NO5/c1-3-15-8(13)6-5-7(12)9(11)10(14)16-4-2/h9H,3-6,11H2,1-2H3",pKa1,10.4,22,,E3bg,Uncertain,L7,,,Diethyl 2-amino-3-oxohexanedioate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5249a,C(C)(C)(C)[C@@H]1C[C@@H](NCC1)C(=O)O,"InChI=1S/C10H19NO2/c1-10(2,3)7-4-5-11-8(6-7)9(12)13/h7-8,11H,4-6H2,1-3H3,(H,12,13)/t7-,8+/m0/s1",pKaH1,2.4,20,C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5249a,C(C)(C)(C)[C@@H]1C[C@@H](NCC1)C(=O)O,"InChI=1S/C10H19NO2/c1-10(2,3)7-4-5-11-8(6-7)9(12)13/h7-8,11H,4-6H2,1-3H3,(H,12,13)/t7-,8+/m0/s1",pKa1,10.87,20,C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5249b,C(C)(C)(C)[C@H]1C[C@@H](NCC1)C(=O)O,"InChI=1S/C10H19NO2/c1-10(2,3)7-4-5-11-8(6-7)9(12)13/h7-8,11H,4-6H2,1-3H3,(H,12,13)/t7-,8-/m1/s1",pKaH1,2.59,20,C=0.003,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,20 (assumed), -serjeant5249b,C(C)(C)(C)[C@H]1C[C@@H](NCC1)C(=O)O,"InChI=1S/C10H19NO2/c1-10(2,3)7-4-5-11-8(6-7)9(12)13/h7-8,11H,4-6H2,1-3H3,(H,12,13)/t7-,8-/m1/s1",pKa1,10.74,20,C=0.003,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant5250,CC(C)(C)CCN(CC(=O)O)CC(=O)O,"InChI=1S/C10H19NO4/c1-10(2,3)4-5-11(6-8(12)13)7-9(14)15/h4-7H2,1-3H3,(H,12,13)(H,14,15)",pKaH1,2.4,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S40,,,"3-Azapeentanedioic acid, 3-(3,3-dimethylbutyl)-","['chemaxon_nickname1', 'manual_only_one']",2,"Iminodiacetic acid, N-(3,3-dimethylbutyl)",serjeant,,AH,, -serjeant5250,CC(C)(C)CCN(CC(=O)O)CC(=O)O,"InChI=1S/C10H19NO4/c1-10(2,3)4-5-11(6-8(12)13)7-9(14)15/h4-7H2,1-3H3,(H,12,13)(H,14,15)",pKa1,10.24,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapeentanedioic acid, 3-(3,3-dimethylbutyl)-","['chemaxon_nickname1', 'manual_only_one']",2,"Iminodiacetic acid, N-(3,3-dimethylbutyl)",serjeant,,A,20 (assumed), -serjeant5251,CC[N+]1(CC)CCCCC1C(=O)O,"InChI=1S/C10H19NO2/c1-3-11(4-2)8-6-5-7-9(11)10(12)13/h9H,3-8H2,1-2H3/p+1",pKa1,2.08,20,(cation) C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, N,N-diethyl-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant5252,CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C10H20N2O4/c1-2-3-4-5-6-7-8-9-10(11(13)14)12(15)16/h10H,2-9H2,1H3",pKa1,5.55,5,"C=0.005-0.015, mixed constant",O5,Uncertain,"N38, N39",Thermodynamic quantities are derived from the results,,"decane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5252,CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C10H20N2O4/c1-2-3-4-5-6-7-8-9-10(11(13)14)12(15)16/h10H,2-9H2,1H3",pKa1,5.48,20,"C=0.005-0.015, mixed constant",O5,Uncertain,"N38, N39",Thermodynamic quantities are derived from the results,,"decane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5252,CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C10H20N2O4/c1-2-3-4-5-6-7-8-9-10(11(13)14)12(15)16/h10H,2-9H2,1H3",pKa1,5.36,40,"C=0.005-0.015, mixed constant",O5,Uncertain,"N38, N39",Thermodynamic quantities are derived from the results,,"decane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5252,CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C10H20N2O4/c1-2-3-4-5-6-7-8-9-10(11(13)14)12(15)16/h10H,2-9H2,1H3",pKa1,5.24,60,"C=0.005-0.015, mixed constant",O5,Uncertain,"N38, N39",Thermodynamic quantities are derived from the results,,"decane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5253,CCCCCCCCCC(=O)NO,"InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-8-9-10(12)11-13/h13H,2-9H2,1H3,(H,11,12)",pKa1,9.66,,,,,V12,,,Decanohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5254,O=C(CCCCCCCCCO)NO,"InChI=1S/C10H21NO3/c12-9-7-5-3-1-2-4-6-8-10(13)11-14/h12,14H,1-9H2,(H,11,13)",pKa1,9.26,30.5,,,Uncertain,E17,,,"decanohydroxamic acid, 10-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,30.5?, -serjeant5255,NC(=O)NCCCCCCCCC(=O)NO,"InChI=1S/C10H21N3O3/c11-10(15)12-8-6-4-2-1-3-5-7-9(14)13-16/h16H,1-8H2,(H,13,14)(H3,11,12,15)",pKa1,9.49,20.5,,,Uncertain,E17,,,"Nonanohydroxamic acid, 9-ureido-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,20.5?, -serjeant5256,CCCCOP(=O)(CC(=O)O)OCCCC,"InChI=1S/C10H21O5P/c1-3-5-7-14-16(13,9-10(11)12)15-8-6-4-2/h3-9H2,1-2H3,(H,11,12)",pKa1,3.58,25,"C=0.01, mixed constant",E3bg,Uncertain,M52,,,"acetic acid, 2-dibutoxyphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5257,OCCN(CCO)CCN(CCO)CCO,"InChI=1S/C10H24N2O4/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16/h13-16H,1-10H2",pKaH2,4.37,25,I=0.1(NaClO4),E3bg,Approximate,R42,,,"3,6-Diazaoctane-1,8-diol, 3,6-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"(2,2',2"",2""'-Ethylenedinitrilo)tetraethanol",serjeant,,AH,, -serjeant5257,OCCN(CCO)CCN(CCO)CCO,"InChI=1S/C10H24N2O4/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16/h13-16H,1-10H2",pKaH1,8.38,25,I=0.1(NaClO4),E3bg,Approximate,R42,,,"3,6-Diazaoctane-1,8-diol, 3,6-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"(2,2',2"",2""'-Ethylenedinitrilo)tetraethanol",serjeant,,AH,, -serjeant5257,OCCN(CCO)CCN(CCO)CCO,"InChI=1S/C10H24N2O4/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16/h13-16H,1-10H2",pKaH2,4.45,25,I=0.5(KNO3),E3bg,Approximate,P17,,,"3,6-Diazaoctane-1,8-diol, 3,6-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"(2,2',2"",2""'-Ethylenedinitrilo)tetraethanol",serjeant,,AH,, -serjeant5257,OCCN(CCO)CCN(CCO)CCO,"InChI=1S/C10H24N2O4/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16/h13-16H,1-10H2",pKaH1,8.45,25,I=0.5(KNO3),E3bg,Approximate,P17,,,"3,6-Diazaoctane-1,8-diol, 3,6-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"(2,2',2"",2""'-Ethylenedinitrilo)tetraethanol",serjeant,,AH,, -serjeant5258,O=P(O)(O)CCCCCCCCCCP(=O)(O)O,"InChI=1S/C10H24O6P2/c11-17(12,13)9-7-5-3-1-2-4-6-8-10-18(14,15)16/h1-10H2,(H2,11,12,13)(H2,14,15,16)",pKa1,2.1,,"Average of values at 25, 37, 50 deg",E3bg,Very uncertain,I6,,,"Decane-1,10-diphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5258,O=P(O)(O)CCCCCCCCCCP(=O)(O)O,"InChI=1S/C10H24O6P2/c11-17(12,13)9-7-5-3-1-2-4-6-8-10-18(14,15)16/h1-10H2,(H2,11,12,13)(H2,14,15,16)",pKa2,3.27,,Extrapolated from values at I=0.1-1.0(N(CH3)4Br),E3bg,Uncertain,I6,,,"Decane-1,10-diphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5258,O=P(O)(O)CCCCCCCCCCP(=O)(O)O,"InChI=1S/C10H24O6P2/c11-17(12,13)9-7-5-3-1-2-4-6-8-10-18(14,15)16/h1-10H2,(H2,11,12,13)(H2,14,15,16)",pKa3,7.93,,Extrapolated from values at I=0.1-1.0(N(CH3)4Br),E3bg,Uncertain,I6,,,"Decane-1,10-diphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5258,O=P(O)(O)CCCCCCCCCCP(=O)(O)O,"InChI=1S/C10H24O6P2/c11-17(12,13)9-7-5-3-1-2-4-6-8-10-18(14,15)16/h1-10H2,(H2,11,12,13)(H2,14,15,16)",pKa4,8.94,,Extrapolated from values at I=0.1-1.0(N(CH3)4Br),E3bg,Uncertain,I6,,,"Decane-1,10-diphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5259,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(Cl)c(O)c2c(O)c1Cl,"InChI=1S/C10H6Cl2O8S2/c11-7-4(21(15,16)17)1-3-2-5(22(18,19)20)8(12)10(14)6(3)9(7)13/h1-2,13-14H,(H,15,16,17)(H,18,19,20)",pKa3,3.12,20,"C=0.00005, mixed constant",O5,Uncertain,B34,,,"2,7-Naphthalenedisulfonic acid, 3,6-dichloro-4,5-dihydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5260,O=C1NC(=S)SC1=Cc1ccccc1,"InChI=1S/C10H7NOS2/c12-9-8(14-10(13)11-9)6-7-4-2-1-3-5-7/h1-6H,(H,11,12,13)",pKa1,7.58,20,I=0.1(NaClO4),DIS,Uncertain,N17,,,"thiazolidin-4-one, 5-benzylidene-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5261,O=C1C(=NO)C=C(S(=O)(=O)O)c2ccccc21,"InChI=1S/C10H7NO5S/c12-10-7-4-2-1-3-6(7)9(17(14,15)16)5-8(10)11-13/h1-5,13H,(H,14,15,16)",pKa2,6.5,25,,E3bg,,M28,,,"1-Naphthalenesulfonic acid, 3,4-dihydro-3-hydroxyimino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5262,O=Nc1ccc2c(S(=O)(=O)O)cccc2c1O,"InChI=1S/C10H7NO5S/c12-10-7-2-1-3-9(17(14,15)16)6(7)4-5-8(10)11-13/h1-5,12H,(H,14,15,16)",pKa1,7.32,25,I=0.007-1.9,"E3bg, R4",Approximate,M35,,,"1-Naphthalenesulfonic acid, 5-hydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5263,O=Nc1ccc2cccc(S(=O)(=O)O)c2c1O,"InChI=1S/C10H7NO5S/c12-10-7(11-13)5-4-6-2-1-3-8(9(6)10)17(14,15)16/h1-5,12H,(H,14,15,16)",pKa2,3.19,25,I=0.1,E,,M36,,,"1-Naphthalenesulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5263,O=Nc1ccc2cccc(S(=O)(=O)O)c2c1O,"InChI=1S/C10H7NO5S/c12-10-7(11-13)5-4-6-2-1-3-8(9(6)10)17(14,15)16/h1-5,12H,(H,14,15,16)",pKa2,7.74,25,I=0.1,E,,M36,,,"1-Naphthalenesulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant5264,O=Nc1ccc2cc(S(=O)(=O)O)ccc2c1O,"InChI=1S/C10H7NO5S/c12-10-8-3-2-7(17(14,15)16)5-6(8)1-4-9(10)11-13/h1-5,12H,(H,14,15,16)",pKa2,7.02,25,I=0.1(KCl),E,,M38,,,"2-Naphthalenesulfonic acid, 5-hydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5265,O=Nc1c(O)ccc2cc(S(=O)(=O)O)ccc12,"InChI=1S/C10H7NO5S/c12-9-4-1-6-5-7(17(14,15)16)2-3-8(6)10(9)11-13/h1-5,12H,(H,14,15,16)",pKa1,7.6,25,I=0.007-0.5,"E3bg, R4",Approximate,M35,,,"2-Naphthalenesulfonic acid, 6-hydroxy-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5266,O=Nc1c(O)ccc2ccc(S(=O)(=O)O)cc12,"InChI=1S/C10H7NO5S/c12-9-4-2-6-1-3-7(17(14,15)16)5-8(6)10(9)11-13/h1-5,12H,(H,14,15,16)",pKa2,7.31,25,I=0.1 (KCl),E,,M38,,,"2-Naphthalenesulfonic acid, 7-hydroxy-8-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5267,O=Nc1ccc2ccc(S(=O)(=O)O)cc2c1O,"InChI=1S/C10H7NO5S/c12-10-8-5-7(17(14,15)16)3-1-6(8)2-4-9(10)11-13/h1-5,12H,(H,14,15,16)",pKa2,7.22,25,I=0.01,E3bg,Approximate,M37,,,"2-Naphthalenesulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5267,O=Nc1ccc2ccc(S(=O)(=O)O)cc2c1O,"InChI=1S/C10H7NO5S/c12-10-8-5-7(17(14,15)16)3-1-6(8)2-4-9(10)11-13/h1-5,12H,(H,14,15,16)",pKa2,6.97,25,"I=0.1, concentration constant",E3bg,Approximate,M37,,,"2-Naphthalenesulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5268,O=Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1O,"InChI=1S/C10H7NO8S2/c12-10-6(11-13)4-8(21(17,18)19)5-2-1-3-7(9(5)10)20(14,15)16/h1-4,12H,(H,14,15,16)(H,17,18,19)",pKa3,7.32,25,I=0.1,E,,M36,,,"1,5-Naphthalenedisulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5268,O=Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1O,"InChI=1S/C10H7NO8S2/c12-10-6(11-13)4-8(21(17,18)19)5-2-1-3-7(9(5)10)20(14,15)16/h1-4,12H,(H,14,15,16)(H,17,18,19)",pKa3,6.66,25,I=0.1,E,,M36,,,"1,5-Naphthalenedisulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant5269,O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2C1=NO,"InChI=1S/C10H7NO8S2/c12-10-8(21(17,18)19)4-5-3-6(20(14,15)16)1-2-7(5)9(10)11-13/h1-4,13H,(H,14,15,16)(H,17,18,19)",pKa3,7.51,25,C=0.0045,E3bg,Approximate,M27,,,"2,7-Naphthalenedisulfonic acid, 3,4-dihydro-4-hydroxyimino-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5269,O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2C1=NO,"InChI=1S/C10H7NO8S2/c12-10-8(21(17,18)19)4-5-3-6(20(14,15)16)1-2-7(5)9(10)11-13/h1-4,13H,(H,14,15,16)(H,17,18,19)",pKa3,7.51,25,C=0.0045,O5,,M28,,,"2,7-Naphthalenedisulfonic acid, 3,4-dihydro-4-hydroxyimino-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5270,O=c1[nH]c(=S)[nH]c(O)c1-c1ccccc1,"InChI=1S/C10H8N2O2S/c13-8-7(6-4-2-1-3-5-6)9(14)12-10(15)11-8/h1-5H,(H3,11,12,13,14,15)",pKa1,3.9,,Conditions not stated,E3bg,Uncertain,M68,,,"pyrimidin-4(1H)-one, 2,3-dihydro-6-hydroxy-5-phenyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5271,O=c1[nH]c(=[Se])[nH]c(O)c1-c1ccccc1,"InChI=1S/C10H8N2O2Se/c13-8-7(6-4-2-1-3-5-6)9(14)12-10(15)11-8/h1-5H,(H3,11,12,13,14,15)",pKa1,4.01,,Conditions not stated,E3bg,Uncertain,M68,,,"pyrimidin-4(1H)-one, 2,3-dihydro-6-hydroxy-5-phenyl-2-selenoxo-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5272,CC1=NOC(=O)C1=NNc1ccccc1Cl,"InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16-14-6)13-12-8-5-3-2-4-7(8)11/h2-5,12H,1H3",pKa1,6.5,20,C=0.000002,O5,Uncertain,L16,,,"isoxazol-5-one, 4-(2-chlorophenyl)hydrazono-4,5-dihydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5273,CC1=NOC(=O)C1=NNc1cccc(Cl)c1,"InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16-14-6)13-12-8-4-2-3-7(11)5-8/h2-5,12H,1H3",pKa1,6.6,20,C=0.000002,O5,Uncertain,L16,,,"isoxazol-5-one, 4-(3-chlorophenyl)hydrazono-4,5-dihydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5274,CC1=NOC(=O)C1=NNc1ccc(Cl)cc1,"InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16-14-6)13-12-8-4-2-7(11)3-5-8/h2-5,12H,1H3",pKa1,6.6,20,C=0.000002,O5,Uncertain,L16,,,"isoxazol-5-one, 4-(4-chlorophenyl)hydrazono-4,5-dihydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5275,Cc1ccc(O)c(N=Nc2nccs2)c1,"InChI=1S/C10H9N3OS/c1-7-2-3-9(14)8(6-7)12-13-10-11-4-5-15-10/h2-6,14H,1H3",pKa1,8.95,25,Mixed constant,E3bg,Uncertain,N30,,,"phenol, 4-methyl-2-(2-thiazolylazo)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25+0.5, -serjeant5276,O=S(=O)(Nc1ncccn1)c1ccccc1,"InChI=1S/C10H9N3O2S/c14-16(15,9-5-2-1-3-6-9)13-10-11-7-4-8-12-10/h1-8H,(H,11,12,13)",pK(SO2NH),5.91,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W34,,,"benzenesulfonamide, N-(2-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant5277,COc1ccc(N=Nc2nccs2)c(O)c1,"InChI=1S/C10H9N3O2S/c1-15-7-2-3-8(9(14)6-7)12-13-10-11-4-5-16-10/h2-6,14H,1H3",pKa1,0.98,not_stated,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,C56,,,"phenol, 5-methoxy-2-(2-thiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,TAMR,serjeant,,A,,HClO4 -serjeant5277,COc1ccc(N=Nc2nccs2)c(O)c1,"InChI=1S/C10H9N3O2S/c1-15-7-2-3-8(9(14)6-7)12-13-10-11-4-5-16-10/h2-6,14H,1H3",pKa2(OH),7.08,,"I=0.1(NaClO4), mixed constant",O5,Uncertain,S95,Value in mixed solvent is also given,,"phenol, 5-methoxy-2-(2-thiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,TAMR,serjeant,,A,, -serjeant5278,COc1ccc(O)c(N=Nc2nccs2)c1,"InChI=1S/C10H9N3O2S/c1-15-7-2-3-9(14)8(6-7)12-13-10-11-4-5-16-10/h2-6,14H,1H3",pKa1,-0.3,not_stated,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,C56,,,"phenol, 4-methoxy-2-(2-thiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant5278,COc1ccc(O)c(N=Nc2nccs2)c1,"InChI=1S/C10H9N3O2S/c1-15-7-2-3-9(14)8(6-7)12-13-10-11-4-5-16-10/h2-6,14H,1H3",pKa2(OH),8.12,not_stated,"I=0.1(NaClO4), mixed constant",O5,Uncertain,S95,Value in mixed solvent is also given,,"phenol, 4-methoxy-2-(2-thiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5279,Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1,"InChI=1S/C10H9NO4S/c1-6-2-3-7-9(16(13,14)15)5-4-8(12)10(7)11-6/h2-5,12H,1H3,(H,13,14,15)",pKa2,4.63,25,"C=0.002, I=0.5",E3bg,Approximate,T57,Thermodynamic quantities are also given,,"5-Quinolinesulfonic acid, 8-hydroxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5279,Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1,"InChI=1S/C10H9NO4S/c1-6-2-3-7-9(16(13,14)15)5-4-8(12)10(7)11-6/h2-5,12H,1H3,(H,13,14,15)",pKa3,8.72,25,"C=0.002, I=0.5",E3bg,Approximate,T57,Thermodynamic quantities are also given,,"5-Quinolinesulfonic acid, 8-hydroxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5280,Nc1cc2c(O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O,"InChI=1S/C10H9NO7S2/c11-8-4-7-5(2-10(8)20(16,17)18)1-6(3-9(7)12)19(13,14)15/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)",pKa3,2.49,25,"C=0.02, I=0.1(NaClO4), mixed constant",E3bg,Approximate,B11,,,"2,7-Naphthalenedisulfonic acid, 3-amino-5-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5280,Nc1cc2c(O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O,"InChI=1S/C10H9NO7S2/c11-8-4-7-5(2-10(8)20(16,17)18)1-6(3-9(7)12)19(13,14)15/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)",pKa4,8.54,25,"C=0.02, I=0.1(NaClO4), mixed constant",E3bg,Uncertain,B11,,,"2,7-Naphthalenedisulfonic acid, 3-amino-5-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant5281,CC(=O)C(Cl)C(=O)Nc1ccccc1,"InChI=1S/C10H10ClNO2/c1-7(13)9(11)10(14)12-8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,14)",pKa1,8.4,22,"5% v/v ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"butanamide, 2-chloro-3-oxo-N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,v/v ethanol -serjeant5282,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",pKa1(SO2NH),6.35,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W34,,,"benzenesulfonamide, 4-amino-N-(2-pyrimidinyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Sulfadiazin,serjeant,,A,, -serjeant5285,O=C(O)CN(CC(=O)O)CC(=O)c1cccs1,"InChI=1S/C10H11NO5S/c12-7(8-2-1-3-17-8)4-11(5-9(13)14)6-10(15)16/h1-3H,4-6H2,(H,13,14)(H,15,16)",pKaH1,1.95,25,I=0.1(KNO3),E3bg,Uncertain,A64,,,"3-Azapentanedioic acid, 3-(2-thenoylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-thenoylmethyl)",serjeant,,AH,, -serjeant5285,O=C(O)CN(CC(=O)O)CC(=O)c1cccs1,"InChI=1S/C10H11NO5S/c12-7(8-2-1-3-17-8)4-11(5-9(13)14)6-10(15)16/h1-3H,4-6H2,(H,13,14)(H,15,16)",pKa1,7.46,25,I=0.1(KNO3),E3bg,Approximate,A64,,,"3-Azapentanedioic acid, 3-(2-thenoylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-thenoylmethyl)",serjeant,,A,25 (assumed), -serjeant5286,Cn1c(Cl)cc2c(c1=O)CCCC2,"InChI=1S/C10H12ClNO/c1-12-9(11)6-7-4-2-3-5-8(7)10(12)13/h6H,2-5H2,1H3",pK(NH),-0.97,20,C=0.00005,O5,Uncertain,S74,,,"isoquinolin-1(2H)-one, 3-chloro-5,6,7,8-tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant5287,O=c1[nH]c(=S)[nH]c(O)c1C1=CCCCC1,"InChI=1S/C10H12N2O2S/c13-8-7(6-4-2-1-3-5-6)9(14)12-10(15)11-8/h4H,1-3,5H2,(H3,11,12,13,14,15)",pKa1,7.11,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidin-4(1H)-one, 5-(1-cyclohexenyl)-2,3-dihydro-6-hydroxy-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5287,O=c1[nH]c(=S)[nH]c(O)c1C1=CCCCC1,"InChI=1S/C10H12N2O2S/c13-8-7(6-4-2-1-3-5-6)9(14)12-10(15)11-8/h4H,1-3,5H2,(H3,11,12,13,14,15)",pKa2,>13,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidin-4(1H)-one, 5-(1-cyclohexenyl)-2,3-dihydro-6-hydroxy-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5289,Cc1cc2sc(C)cc2c(C)[nH+]1.[Cl-],"InChI=1S/C10H11NS.ClH/c1-6-4-10-9(8(3)11-6)5-7(2)12-10;/h4-5H,1-3H3;1H",pKa1,6.77,20,,E3bg,Uncertain,D51,,,"thieno[3,2-c]pyridinium chloride, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5290,C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C10H13BrN2O3/c1-5(2)10(4-6(3)11)7(14)12-9(16)13-8(10)15/h5H,3-4H2,1-2H3,(H2,12,13,14,15,16)",pKa1,7.72,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-bromoallyl)-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5291,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,"InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa3,6.66,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,P61,Thermodynamic quantities are given,,Inosine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5293,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)[nH]c1=S,"InChI=1S/C10H14N2O3S2/c1-5-3-12(10(17)11-9(5)16)8-2-6(14)7(4-13)15-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,16,17)/t6-,7+,8+/m0/s1",pKa1,7.7,,Conditions not stated,O5,Uncertain,F1,,,"thymidine, 2,4-dithio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5294,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)[nH]c1=O,"InChI=1S/C10H14N2O4S/c1-5-3-12(10(17)11-9(5)15)8-2-6(14)7(4-13)16-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,17)/t6-,7+,8+/m0/s1",pKa1,8.7,,Conditions not stated,O5,Uncertain,F1,,,"thymidine, 2-thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant5295,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=S,"InChI=1S/C10H14N2O4S2/c1-4-2-12(10(18)11-8(4)17)9-7(15)6(14)5(3-13)16-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,17,18)/t5-,6-,7-,9-/m1/s1",pKa1,7.7,,Conditions not stated,O5,Uncertain,F1,,,"uridine, 5-methyl-2,4-dithio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5298,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa1,3.95,0.4,"Extrapolated to C=0, I=0.1(KNO3)",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5298,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa2,5.93,0.4,"Extrapolated to C=0, I=0.1(KNO3)",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5298,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa1,3.8,12,"Extrapolated to C=0, I=0.1(KNO3)",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5298,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa2,5.88,12,"Extrapolated to C=0, I=0.1(KNO3)",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5298,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa1,3.65,25,"Extrapolated to C=0, I=0.1(KNO3)",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5298,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa2,5.83,25,"Extrapolated to C=0, I=0.1(KNO3)",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5298,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa1,3.49,40,"Extrapolated to C=0, I=0.1(KNO3)",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5298,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa2,5.78,40,"Extrapolated to C=0, I=0.1(KNO3)",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5301,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",pKa3,6.66,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,P61,Thermodynamic quantities are given,,Guanosine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5302,O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,"InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,7.18,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,P61,Thermodynamic quantities are given,,Inosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa3,4.2,0.4,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, -serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,6.51,0.4,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, -serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa3,4.09,12,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, -serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,6.48,12,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, -serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa3,3.93,25,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, -serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,6.44,25,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, -serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa3,3.73,40,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, -serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,6.41,40,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, -serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa3,3.99,20,I=0.1 (KCl),E3bg,Approximate,S37,,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, -serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,6.35,20,I=0.1 (KCl),E3bg,Approximate,S37,,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, -serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa3,4.1,20,I=0.1(NaClO4),E3bg,Approximate,S24,,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, -serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,7.2,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,"P61, P62",Thermodynamic quantities are also given,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, -serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,7.24,37,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,"P61, P62",Thermodynamic quantities are also given,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, -serjeant5305,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",pKa4,7.19,25,"Metallic cations replaced by tetrapropylammonium ion -Thermodynamic quantitites are given",E3bg,Approximate,P6,,,Guanosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5306,O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,7.68,25,Metallic cations replaced by tetrapropylammoniur ion,E3bg,Approximate,P61,Thermodynamic quantities are given,,Inosine-5'-(tetrahydrogen triphosphate),['manual_inconsistent'],1,ITP,serjeant,,A,, -serjeant5306,O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa6,9.5,25,C=0.0004,O5,Uncertain,S71,,,Inosine-5'-(tetrahydrogen triphosphate),['manual_inconsistent'],1,ITP,serjeant,,A,, -serjeant5306,O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa6,9,25,"I=0.1(NaClO4) -Formation of sodium complexes is said to occur with NaClO4",O5,Uncertain,S71,,,Inosine-5'-(tetrahydrogen triphosphate),['manual_inconsistent'],1,ITP,serjeant,,A,25 (assumed), -serjeant5307,Cc1cc(O)ccc1[N+](C)(C)C.[I-],"InChI=1S/C10H15NO.HI/c1-8-7-9(12)5-6-10(8)11(2,3)4;/h5-7H,1-4H3;1H",pKa1,8.34,25,I=0.01,E3ag,Uncertain,O2,,,"phenol, 3-methyl-4-trimethylammonio-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25+1, -serjeant5308,Cc1ccc(O)cc1[N+](C)(C)C.[I-],"InChI=1S/C10H15NO.HI/c1-8-5-6-9(12)7-10(8)11(2,3)4;/h5-7H,1-4H3;1H",pKa1,8.26,25,I=0.01,E3ag,Uncertain,O2,,,"phenol, 4-methyl-3-trimethylammonio-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25+1, -serjeant5309,C[N+](C)(C)Cc1ccccc1O.[I-],"InChI=1S/C10H15NO.HI/c1-11(2,3)8-9-6-4-5-7-10(9)12;/h4-7H,8H2,1-3H3;1H",pKa1,8.74,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-(N,N,N-trimethylammonio)methyl-, iodide-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant5310,C[N+](C)(C)Cc1cccc(O)c1.[I-],"InChI=1S/C10H15NO.HI/c1-11(2,3)8-9-5-4-6-10(12)7-9;/h4-7H,8H2,1-3H3;1H",pKa1,8.89,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 3-(N,N,N-trimethylammonio)methyl-, iodide-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant5311,C[N+](C)(C)Cc1ccc(O)cc1.[I-],"InChI=1S/C10H15NO.HI/c1-11(2,3)8-9-4-6-10(12)7-5-9;/h4-7H,8H2,1-3H3;1H",pKa1,8.75,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 4-(N,N,N-trimethylammonio)methyl-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5312,C[N+](C)(C)c1cccc(O)c1O.[I-],"InChI=1S/C9H13NO2.HI/c1-10(2,3)7-5-4-6-8(11)9(7)12;/h4-6H,1-3H3,(H-,11,12);1H",pKa1,8.1,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"1,2-Benzenediol, 3-(N,N,N-trimethylammonio)-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5313,CCCCC1(CC)C(=O)NC(=S)NC1=O,"InChI=1S/C10H16N2O2S/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)",pKa1,7.37,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-butyl-5-ethyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5313,CCCCC1(CC)C(=O)NC(=S)NC1=O,"InChI=1S/C10H16N2O2S/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)",pKa2,12.07,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-butyl-5-ethyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,3.93,30,I=0.1((C2H5)4NBr),E3bg,Approximate,O27,,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, -serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,6.97,30,I=0.1((C2H5)4NBr),E3bg,Approximate,O27,,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, -serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,4.27,0.4,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, -serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,6.56,0.4,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, -serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,4.14,12,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, -serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,6.54,12,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, -serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,4.06,25,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, -serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,6.53,25,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, -serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,3.87,40,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, -serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,6.52,40,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, -serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,4.05,20,I=0.1 (KCl),E3bg,Approximate,S37,,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, -serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,6.5,20,I=0.1 (KCl),E3bg,Approximate,S37,,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, -serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,7.68,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,"P61, P62",Thermodynamic quantities are also given,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, -serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,7.73,37,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,"P61, P62",Thermodynamic quantities are also given,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, -serjeant5315,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",pKa5,7.65,25,Metallic cations repalced by tetrapropylammonium ion,E3bg,Approximate,P61,Thermodynamic quantities are also given,,Guanosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5315,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",pKa6,10.1,25,C=0.0004,O5,Uncertain,S71,,,Guanosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5315,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",pKa6,9.5,25,"I=0.1(NaClO4) -Formation, of sodium complexes is said to occur with NaClO4",O5,Uncertain,S71,,,Guanosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), -serjeant5316,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O,"InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",pKa1,10.7,25,C=0.0004,O5,Uncertain,S71,,,Thymidine-5'-(tetrahydrogen triphosphate),['manual_inconsistent'],1,TTP,serjeant,,A,, -serjeant5316,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O,"InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",pKa1,10.1,25,"I=0.1(NaClO4) -Formation, of sodium complexes is said to occur with NaClO4",O5,Uncertain,S71,,,Thymidine-5'-(tetrahydrogen triphosphate),['manual_inconsistent'],1,TTP,serjeant,,A,25 (assumed), -serjeant5317,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,4.09,20,I=0.1(KCl),E3bg,Approximate,S37,,,Adenosine-5'-(pentahydrogen tetraphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5317,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa6,6.79,20,I=0.1(KCl),E3bg,Approximate,S37,,,Adenosine-5'-(pentahydrogen tetraphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5319,CC[N+](C)(CC)CCC(=NO)C(C)=O.[I-],"InChI=1S/C10H20N2O2.HI/c1-5-12(4,6-2)8-7-10(11-14)9(3)13;/h5-8H2,1-4H3;1H",pKa1,8.6,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"N,N-Diethyl-N-methyl 3-hydroxyimino-4-oxopentylammonium iodide","['OPSIN_name1', 'chemaxon_name1']",2,"2-Pentanone, 5-N,N,N-diethylmethylammonio-3-hydroxyimino-, iodide",serjeant,,A,, -serjeant5321,NCCCCCCCCCCP(=O)(O)O,"InChI=1S/C10H24NO3P/c11-9-7-5-3-1-2-4-6-8-10-15(12,13)14/h1-11H2,(H2,12,13,14)",pKa1,8,not_stated,C=0.02,E3bg,Uncertain,C38,,,"decylphosphonic acid, 10-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5321,NCCCCCCCCCCP(=O)(O)O,"InChI=1S/C10H24NO3P/c11-9-7-5-3-1-2-4-6-8-10-15(12,13)14/h1-11H2,(H2,12,13,14)",pKa2,11.25,not_stated,C=0.02,E3bg,Uncertain,C38,,,"decylphosphonic acid, 10-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5322,CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,"InChI=1S/C10H26N2O7P2/c1-9(2,20(13,14)15)11-5-7-19-8-6-12-10(3,4)21(16,17)18/h11-12H,5-8H2,1-4H3,(H2,13,14,15)(H2,16,17,18)",pK(POH),5.16,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,D70,,,"6-Oxa-3,9-diazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant5322,CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,"InChI=1S/C10H26N2O7P2/c1-9(2,20(13,14)15)11-5-7-19-8-6-12-10(3,4)21(16,17)18/h11-12H,5-8H2,1-4H3,(H2,13,14,15)(H2,16,17,18)",pK(POH),6.45,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,D70,,,"6-Oxa-3,9-diazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant5322,CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,"InChI=1S/C10H26N2O7P2/c1-9(2,20(13,14)15)11-5-7-19-8-6-12-10(3,4)21(16,17)18/h11-12H,5-8H2,1-4H3,(H2,13,14,15)(H2,16,17,18)",pK(NH+),10.67,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,D70,,,"6-Oxa-3,9-diazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant5322,CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,"InChI=1S/C10H26N2O7P2/c1-9(2,20(13,14)15)11-5-7-19-8-6-12-10(3,4)21(16,17)18/h11-12H,5-8H2,1-4H3,(H2,13,14,15)(H2,16,17,18)",pK(NH+),11.61,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,D70,,,"6-Oxa-3,9-diazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant5324,CCOP(=O)(NS(=O)(=O)c1ccccc1)OCC,"InChI=1S/C10H16NO5PS/c1-3-15-17(12,16-4-2)11-18(13,14)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,11,12)",pKa1,2.08,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,G19,,,"diethylphosphoramidate, N-phenylsulfonyl-",['manual_no_smiles'],1,,serjeant,,A,,7% ethanol -serjeant5327,O=C(O)c1ccc2cccccc1-2,"InChI=1S/C11H8O2/c12-11(13)10-7-6-8-4-2-1-3-5-9(8)10/h1-7H,(H,12,13)",pKa1,5.5,25,C<0.00017,E3c & O5,Uncertain,L64,,,1-Azulenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5328,O=Cc1ccc(O)c2ccccc12,"InChI=1S/C11H8O2/c12-7-8-5-6-11(13)10-4-2-1-3-9(8)10/h1-7,13H",pKa1,6.53,25,,O5,Approximate,C79,,,"1-Naphthocarbaldehyde, 4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,3.597,25,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,3.64,25,,O5,Uncertain,C79,,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,3.73,25,,O5,Uncertain,W12,,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,4.27,25,,O5,Uncertain,W12,,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,3.7,,,O5,Uncertain,J2,,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,10-12,,First excited singlet state,FLU/O5,Uncertain,J2,,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,3.8,,Lowest triplet state,Flash photolysis,Uncertain,J2,,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,4.6,,Lowest triplet state,Phosphorescence,Uncertain,J2,,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,3.542,15,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,3.55,20,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,3.628,30,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,3.662,35,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,3.673,40,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,4.141,25,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,4.21,25,,O5,Uncertain,W12,,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,4.68,25,,O5,Uncertain,W12,,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,4.2,,,O5,Uncertain,J2,,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,10-12,,First excited singlet state,FLU/O5,Uncertain,J2,,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,4,,Lowest triplet state,Flash photolysis,Uncertain,J2,,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,4.2,,Lowest triplet state,Phosphorescence,Uncertain,J2,,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,4.196,15,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,1.166,20,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,4.149,30,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,4.098,35,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,4.056,40,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5331,CC(=O)C1C(=O)c2ccccc2C1=O,"InChI=1S/C11H8O3/c1-6(12)9-10(13)7-4-2-3-5-8(7)11(9)14/h2-5,9H,1H3",pKa1,2.9,18,"1% ethanol, mixed constant",O5 or E3d,Uncertain,W25,,,"1,3-Indandione, 2-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,18+2,1% ethanol -serjeant5332,O=C(O)c1cc(O)cc2ccccc12,"InChI=1S/C11H8O3/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6,12H,(H,13,14)",pKa1,3.69,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthoic acid, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5332,O=C(O)c1cc(O)cc2ccccc12,"InChI=1S/C11H8O3/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6,12H,(H,13,14)",pKa2,9.78,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthoic acid, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5333,O=C(O)c1cc2ccccc2cc1O,"InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)",pKa1,2.79,25,C=0.0001,O5,Approximate,M31,, Other values in G58,"2-Naphthoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5333,O=C(O)c1cc2ccccc2cc1O,"InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)",pKa2,12.84,25,C=0.0001,O5,Approximate,M31,, Other values in G58,"2-Naphthoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5333,O=C(O)c1cc2ccccc2cc1O,"InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)",pKa1,2.71,25,C=0.0001 to 0.0008,L1,Approximate,"L1, B123",, Other values in G58,"2-Naphthoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5334,O=C(O)c1cc(O)c2ccccc2c1,"InChI=1S/C11H8O3/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-6,12H,(H,13,14)",pKa1,4.25,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthoic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5334,O=C(O)c1cc(O)c2ccccc2c1,"InChI=1S/C11H8O3/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-6,12H,(H,13,14)",pKa2,9.59,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthoic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5335,CC(=O)c1c(O)c2ccccc2oc1=O,"InChI=1S/C11H8O4/c1-6(12)9-10(13)7-4-2-3-5-8(7)15-11(9)14/h2-5,13H,1H3",pKa1,4.26,25,"I=0.15, mixed constant",,,A1a,,,"2H-Benzopyran-2-one, 3-acetyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5336,COc1ccc(-c2c(O)c(=O)c2=O)cc1,"InChI=1S/C11H8O4/c1-15-7-4-2-6(3-5-7)8-9(12)11(14)10(8)13/h2-5,12H,1H3",pKa1,2.05,20,,E3bg,Uncertain,B126,,,"cyclobutenedione, 3-hydroxy-4-(p-methoxyphenyl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5338,Cc1ccc(O)c2ccccc12,"InChI=1S/C11H10O/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h2-7,12H,1H3",pKa1,9.64,25,,O5,Approximate,C79,,,"1-Naphthol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5339,C#CC#CC=C=CC(O)CCC(=O)O,"InChI=1S/C11H10O3/c1-2-3-4-5-6-7-10(12)8-9-11(13)14/h1,5,7,10,12H,8-9H2,(H,13,14)",pKa1,4.8,,Conditions not stated,O5(?),Uncertain,B169a,,,"undeca-5,6-diene-8,10-diynoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Nemotinic acid,serjeant,,A,, -serjeant5340,C#CC#CC#CCC(O)CCC(=O)O,"InChI=1S/C11H10O3/c1-2-3-4-5-6-7-10(12)8-9-11(13)14/h1,10,12H,7-9H2,(H,13,14)",pKa1,4.75,,(-) Conditions not stated,O5(?),Uncertain,B169b,,,"undeca-6,8,10-triynoic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Isonemotinic acid,serjeant,,A,, -serjeant5341a,C1(=CC=CC=C1)[C@]1([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C11H10O4/c12-9(13)8-6-11(8,10(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-,11+/m0/s1",pKa1,3.48,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5341a,C1(=CC=CC=C1)[C@]1([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C11H10O4/c12-9(13)8-6-11(8,10(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-,11+/m0/s1",pKa2,6.08,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5341b,C1(=CC=CC=C1)[C@@]1([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C11H10O4/c12-9(13)8-6-11(8,10(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-,11-/m0/s1",pKa1,3.72,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5341b,C1(=CC=CC=C1)[C@@]1([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C11H10O4/c12-9(13)8-6-11(8,10(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-,11-/m0/s1",pKa2,5.14,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5342,CCc1oc2cccc(O)c2c1C,"InChI=1S/C11H12O2/c1-3-9-7(2)11-8(12)5-4-6-10(11)13-9/h4-6,12H,3H2,1-2H3",pKa1,9.89,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-4-ol, 2-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5343,CCc1ccc(O)c2cc(C)oc12,"InChI=1S/C11H12O2/c1-3-8-4-5-10(12)9-6-7(2)13-11(8)9/h4-6,12H,3H2,1-2H3",pKa1,9.61,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-4-ol, 7-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5344,Cc1oc2c(O)ccc(C)c2c1C,"InChI=1S/C11H12O2/c1-6-4-5-9(12)11-10(6)7(2)8(3)13-11/h4-5,12H,1-3H3",pKa1,9.37,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-7-ol, 2,3,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5345,Cc1cc(O)c2oc(C)c(C)c2c1,"InChI=1S/C11H12O2/c1-6-4-9-7(2)8(3)13-11(9)10(12)5-6/h4-5,12H,1-3H3",pKa1,9.11,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-7-ol, 2,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5346,O=C(O)c1ccc(C2CCC2)cc1,"InChI=1S/C11H12O2/c12-11(13)10-6-4-9(5-7-10)8-2-1-3-8/h4-8H,1-3H2,(H,12,13)",pKa1,4.35,20,Mixed constant,O5,Uncertain,"S62,S61",,,"benzoic acid, 4-cyclobutyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5347,CC(=O)C(C)C(=O)c1ccccc1,"InChI=1S/C11H12O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-8H,1-2H3",pKa1,11.13,20,C=0.01,E3bg/O5,Approximate,R52,,,"1,3-Butanedione, 2-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5348,Cc1ccc(C2CC2C(=O)O)cc1,"InChI=1S/C11H12O2/c1-7-2-4-8(5-3-7)9-6-10(9)11(12)13/h2-5,9-10H,6H2,1H3,(H,12,13)",pKa1,4.6,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5349,CC(=O)C(C(C)=O)c1ccccc1,"InChI=1S/C11H12O2/c1-8(12)11(9(2)13)10-6-4-3-5-7-10/h3-7,11H,1-2H3",pKa1,9.32,20,C=0.01,E3bg/O5,Approximate,R52,,,"2,4-Pentanedione, 3-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5350,CCCC(=O)c1ccccc1C(=O)O,"InChI=1S/C11H12O3/c1-2-5-10(12)8-6-3-4-7-9(8)11(13)14/h3-4,6-7H,2,5H2,1H3,(H,13,14)",pKa1,4.55,25,"I=0.5 -Intramolecular enolization occurs; said to be catalyzed by the carboxylate anion",E3bg,Uncertain,H18,,,"benzoic acid, 2-butyryl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5350,CCCC(=O)c1ccccc1C(=O)O,"InChI=1S/C11H12O3/c1-2-5-10(12)8-6-3-4-7-9(8)11(13)14/h3-4,6-7H,2,5H2,1H3,(H,13,14)",pKa1,4.61,25,"I=0.5 -Intramolecular enolization occurs; said to be catalyzed by the carboxylate anion",O5,Uncertain,H18,,,"benzoic acid, 2-butyryl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant5350,CCCC(=O)c1ccccc1C(=O)O,"InChI=1S/C11H12O3/c1-2-5-10(12)8-6-3-4-7-9(8)11(13)14/h3-4,6-7H,2,5H2,1H3,(H,13,14)",pKa1,4.23,25,I=0.5,O5,Uncertain,H18,,,"benzoic acid, 2-butyryl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant5350,CCCC(=O)c1ccccc1C(=O)O,"InChI=1S/C11H12O3/c1-2-5-10(12)8-6-3-4-7-9(8)11(13)14/h3-4,6-7H,2,5H2,1H3,(H,13,14)",pKa1,4.41,25,"I=0.5 -Intramolecular enolization occurs; said to be catalyzed by the carboxylate anion",KIN,Uncertain,H18,,,"benzoic acid, 2-butyryl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant5351,COc1ccc(C2CC2C(=O)O)cc1,"InChI=1S/C11H12O3/c1-14-8-4-2-7(3-5-8)9-6-10(9)11(12)13/h2-5,9-10H,6H2,1H3,(H,12,13)",pKa1,4.62,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5352,CCOC(=O)CC(=O)c1ccccc1,"InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3",pKa1,10.53,20,,O5,Approximate,E26,,,Ethyl 3-oxo-3-phenylpropanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5353,Cc1ccc(C)c(C=CC(=O)O)c1O,"InChI=1S/C11H12O3/c1-7-3-4-8(2)11(14)9(7)5-6-10(12)13/h3-6,14H,1-2H3,(H,12,13)",pKa1,3.84,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H37,,,"propenoic acid, 3-(2-hydroxy-3,6-dimethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5354,Cc1cc(C)c(C=CC(=O)O)c(O)c1,"InChI=1S/C11H12O3/c1-7-5-8(2)9(10(12)6-7)3-4-11(13)14/h3-6,12H,1-2H3,(H,13,14)",pKa1,3.93,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"propenoic acid, 3-(2-hydroxy-4,6-dimethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5355,CC(CC(=O)O)(C(=O)O)c1ccccc1,"InChI=1S/C11H12O4/c1-11(10(14)15,7-9(12)13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13)(H,14,15)",pKa1,3.58,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5355,CC(CC(=O)O)(C(=O)O)c1ccccc1,"InChI=1S/C11H12O4/c1-11(10(14)15,7-9(12)13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13)(H,14,15)",pKa2,6.38,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5356,O=C(O)CC(CC(=O)O)c1ccccc1,"InChI=1S/C11H12O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)",pKa1,4.28,25,"C=0.00125, mixed constant","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5356,O=C(O)CC(CC(=O)O)c1ccccc1,"InChI=1S/C11H12O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)",pKa2,5.34,25,"C=0.00125, mixed constant","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5357,CCC(C(=O)O)(C(=O)O)c1ccccc1,"InChI=1S/C11H12O4/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13)(H,14,15)",pKa2,7.12,25,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5357,CCC(C(=O)O)(C(=O)O)c1ccccc1,"InChI=1S/C11H12O4/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13)(H,14,15)",pKa2,7.16,33,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5357,CCC(C(=O)O)(C(=O)O)c1ccccc1,"InChI=1S/C11H12O4/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13)(H,14,15)",pKa1,1.9,25,"I=0.1, mixed constants",E3bg,Uncertain,M77,,,"propanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5357,CCC(C(=O)O)(C(=O)O)c1ccccc1,"InChI=1S/C11H12O4/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13)(H,14,15)",pKa2,7.12,25,"I=0.1, mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), -serjeant5358b,COC1=C(C=CC=C1OC)/C=C/C(=O)O,"InChI=1S/C11H12O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-7H,1-2H3,(H,12,13)/b7-6+",pKa1,4.37,25,"C=0.00001-0.0001, extrapolated to zero concentration",O5,Approximate,H54,,,"propenoic acid, 3-(2,3-dimethoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.2, -serjeant5359b,COC1=C(C=CC(=C1)OC)/C=C/C(=O)O,"InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)10(7-9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+",pKa1,4.8,25,"C=0.00001-0.0001, extrapolated to zero concentration",O5,Approximate,H54,,,"propenoic acid, 3-(2,4-dimethoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.2, -serjeant5360b,COC=1C=C(C=CC1OC)/C=C/C(=O)O,"InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+",pKa1,4.53,25,"C=0.00001-0.0001, extrapolated to zero concentration",O5,Approximate,H54,,,"propenoic acid, 3-(3,4-dimethoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.2, -serjeant5361b,COC=1C=C(C=C(C1)OC)/C=C/C(=O)O,"InChI=1S/C11H12O4/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2/h3-7H,1-2H3,(H,12,13)/b4-3+",pKa1,4.36,25,"C=0.00001-0.0001, extrapolated to zero concentration. Compound of low solubility",O5,Uncertain,H54,,,"propenoic acid, 3-(3,5-dimethoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.2, -serjeant5362,CCOC(=O)c1cc(=O)c(O)c(C(=O)OCC)o1,"InChI=1S/C11H12O7/c1-3-16-10(14)7-5-6(12)8(13)9(18-7)11(15)17-4-2/h5,13H,3-4H2,1-2H3",pKa1,4.85,25,Mixed constant,E3bg,Uncertain,E9,,,"Diethyl 3-hydroxy-4-oxo-4H-pyran-2,6-dicarboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,room temp, -serjeant5363,CC(C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.204,25,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5363,CC(C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.265,15,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5363,CC(C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,6.23,20,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5363,CC(C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.165,30,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5363,CC(C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.144,35,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5363,CC(C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.12,40,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5364,CC(C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.382,25,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5364,CC(C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.46,15,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5364,CC(C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.433,20,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5364,CC(C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.356,30,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5364,CC(C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.32,35,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5364,CC(C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.287,40,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5365,Cc1cc(C)c(C)c(C(=O)O)c1C,"InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)",pKa1,3.416,25,,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5365,Cc1cc(C)c(C)c(C(=O)O)c1C,"InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)",pKa1,3.312,15,,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5365,Cc1cc(C)c(C)c(C(=O)O)c1C,"InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)",pKa1,3.365,20,,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5365,Cc1cc(C)c(C)c(C(=O)O)c1C,"InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)",pKa1,3.452,30,,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5365,Cc1cc(C)c(C)c(C(=O)O)c1C,"InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)",pKa1,3.488,35,,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5365,Cc1cc(C)c(C)c(C(=O)O)c1C,"InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)",pKa1,3.503,40,,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5366,CC(CCC(=O)O)c1ccccc1,"InChI=1S/C11H14O2/c1-9(7-8-11(12)13)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)",pKa1,4.7,25,,E3bg,Uncertain,C57,,,"pentanoic acid, 4-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5367,O=C(O)CCCCc1ccccc1,"InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)",pKa1,4.88,20,"C=0.001, mixed constant",E3bg,Approximate,R55,,,"pentanoic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5368,CC(C)c1ccc(C(O)C(=O)O)cc1,"InChI=1S/C11H14O3/c1-7(2)8-3-5-9(6-4-8)10(12)11(13)14/h3-7,10,12H,1-2H3,(H,13,14)",pKa1,3.64,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-hydroxy-2-(4-isopropylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5369,CN(C)Cc1c[nH]c2ccccc12,"InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3",pK(NH),16,25,"In aq. KOH, H_ scale",O7,Very uncertain,Y3,,,"indole, 3-dimethylaminomethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Gramine,serjeant,,other,,KOH -serjeant5370,CCCCc1ccc(O)c(C)c1,"InChI=1S/C11H16O/c1-3-4-5-10-6-7-11(12)9(2)8-10/h6-8,12H,3-5H2,1-2H3",pKa1,10.69,20,Extrapolated value,,Uncertain,D30,,,"phenol, 4-butyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5371,Cc1ccc(O)c(C(C)(C)C)c1,"InChI=1S/C11H16O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h5-7,12H,1-4H3",pKa1,11.72,20,Extrapolated value,,Uncertain,D30,,,"phenol, 2-tert-butyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5372,Cc1cccc(C(C)(C)C)c1O,"InChI=1S/C11H16O/c1-8-6-5-7-9(10(8)12)11(2,3)4/h5-7,12H,1-4H3",pKa1,10.96,20,,O5,Approximate,D30,,,"phenol, 2-tert-butyl-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5373,Cc1cc(C(C)(C)C)ccc1O,"InChI=1S/C11H16O/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3",pKa1,10.59,20,,O5,Approximate,D30,,,"phenol, 4-tert-butyl-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5374,Cc1cc(C)c(C(C)C)cc1O,"InChI=1S/C11H16O/c1-7(2)10-6-11(12)9(4)5-8(10)3/h5-7,12H,1-4H3",pKa1,10.76,20,2% ethanol,O5,Approximate,D29,,,"phenol, 5-isopropyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5375,Cc1cc(C)c(O)c(C(C)C)c1,"InChI=1S/C11H16O/c1-7(2)10-6-8(3)5-9(4)11(10)12/h5-7,12H,1-4H3",pKa1,11.18,20,2% ethanol,O5,Approximate,D29,,,"phenol, 2-isopropyl-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5376,Cc1cc(C(C)C)cc(C)c1O,"InChI=1S/C11H16O/c1-7(2)10-5-8(3)11(12)9(4)6-10/h5-7,12H,1-4H3",pKa1,10.9,20,2% ethanol,O5,Approximate,D29,,,"phenol, 4-isopropyl-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5377,Cc1cc(O)c(C(C)C)cc1C,"InChI=1S/C11H16O/c1-7(2)10-5-8(3)9(4)6-11(10)12/h5-7,12H,1-4H3",pKa1,10.79,20,,O5,Approximate,D31,,,"phenol, 2-isopropyl-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5378,CCc1cc(C(C)C)ccc1O,"InChI=1S/C11H16O/c1-4-9-7-10(8(2)3)5-6-11(9)12/h5-8,12H,4H2,1-3H3",pKa1,10.77,20,2% ethanol,O5,Approximate,D29,,,"phenol, 2-ethyl 4-isopropyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,2% ethanol -serjeant5379,CCc1ccc(C(C)C)cc1O,"InChI=1S/C11H16O/c1-4-9-5-6-10(8(2)3)7-11(9)12/h5-8,12H,4H2,1-3H3",pKa1,10.61,20,2% ethanol,O5,Approximate,D29,,,"phenol, 2-ethyl 5-isopropyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,2% ethanol -serjeant5380,CCc1ccc(O)c(C(C)C)c1,"InChI=1S/C11H16O/c1-4-9-5-6-11(12)10(7-9)8(2)3/h5-8,12H,4H2,1-3H3",pKa1,10.82,20,2% ethanol,O5,Approximate,D29,,,"phenol, 4-ethyl 2-isopropyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,2% ethanol -serjeant5381,CC(C)(C)Cc1ccccc1O,"InChI=1S/C11H16O/c1-11(2,3)8-9-6-4-5-7-10(9)12/h4-7,12H,8H2,1-3H3",pKa1,10.69,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-neopentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5383,CCC(C)C(=O)CC(=O)C(C)(C)C,"InChI=1S/C11H20O2/c1-6-8(2)9(12)7-10(13)11(3,4)5/h8H,6-7H2,1-5H3",pKa1,11.77,25,"C=0.0001, I=0.01 (CH3)4NBr)",O5,Approximate,G64,,,"3,5-Heptanedione, 1,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5383,CCC(C)C(=O)CC(=O)C(C)(C)C,"InChI=1S/C11H20O2/c1-6-8(2)9(12)7-10(13)11(3,4)5/h8H,6-7H2,1-5H3",pKa1,11.57,20,"C=0.00002, I=0.1(NaClO4)",O5,Approximate,K49,,,"3,5-Heptanedione, 1,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5384,CCC(C)C(=O)CCC(C)CC=O,"InChI=1S/C11H20O2/c1-4-10(3)11(13)6-5-9(2)7-8-12/h8-10H,4-7H2,1-3H3",pKaH1,9.48,25,"C=0.00005, 0.5-1% ethanol -Apparent pK for keto-enol mixture",O5,Approximate,C5,,,"1,6-Nonanedione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,,0.5-1% ethanol -serjeant5384,CCC(C)C(=O)CCC(C)CC=O,"InChI=1S/C11H20O2/c1-4-10(3)11(13)6-5-9(2)7-8-12/h8-10H,4-7H2,1-3H3",pKaH(enol),8.88,25,Calculated using absorbance data,O5,Uncertain,C5,,,"1,6-Nonanedione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5384,CCC(C)C(=O)CCC(C)CC=O,"InChI=1S/C11H20O2/c1-4-10(3)11(13)6-5-9(2)7-8-12/h8-10H,4-7H2,1-3H3",pKaH(keto),9.36,25,Calculated using absorbance data,O5,Uncertain,C5,,,"1,6-Nonanedione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5385,CC(C)C(CC(=O)O)(CC(=O)O)C(C)C,"InChI=1S/C11H20O4/c1-7(2)11(8(3)4,5-9(12)13)6-10(14)15/h7-8H,5-6H2,1-4H3,(H,12,13)(H,14,15)",pKa1,3.63,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5385,CC(C)C(CC(=O)O)(CC(=O)O)C(C)C,"InChI=1S/C11H20O4/c1-7(2)11(8(3)4,5-9(12)13)6-10(14)15/h7-8H,5-6H2,1-4H3,(H,12,13)(H,14,15)",pKa2,7.68,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5386,CCCC(CCC)(CC(=O)O)CC(=O)O,"InChI=1S/C11H20O4/c1-3-5-11(6-4-2,7-9(12)13)8-10(14)15/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa1,3.65,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-dipropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5386,CCCC(CCC)(CC(=O)O)CC(=O)O,"InChI=1S/C11H20O4/c1-3-5-11(6-4-2,7-9(12)13)8-10(14)15/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa2,7.48,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-dipropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5387,CCCCC(CCCC)(C(=O)O)C(=O)O,"InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa1,1.89,25,I=0.1(KNO3),E3bg,Uncertain,P78,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5387,CCCCC(CCCC)(C(=O)O)C(=O)O,"InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa2,7.19,25,"I=0.1(KNO3), concentration constants is extrapolated value at C=0",E3bg,Approximate,P78,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant5387,CCCCC(CCCC)(C(=O)O)C(=O)O,"InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa1,2.01,25,"C=0.001, I=0.1(NaClO4), mixed constants",E3bg,Approximate,O23,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5387,CCCCC(CCCC)(C(=O)O)C(=O)O,"InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa2,7.21,25,"C=0.001, I=0.1(NaClO4), mixed constants",E3bg,Approximate,O23,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5387,CCCCC(CCCC)(C(=O)O)C(=O)O,"InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa2,7.36,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,M77,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5387,CCCCC(CCCC)(C(=O)O)C(=O)O,"InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa1,2.16,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,G23,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5387,CCCCC(CCCC)(C(=O)O)C(=O)O,"InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa2,7.7,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,G23,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5387,CCCCC(CCCC)(C(=O)O)C(=O)O,"InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa1,2.64,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,G23,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O -serjeant5387,CCCCC(CCCC)(C(=O)O)C(=O)O,"InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa2,8.23,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,G23,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O -serjeant5388,N#Cc1cc(O)cc2ccccc12,"InChI=1S/C11H7NO/c12-7-9-6-10(13)5-8-3-1-2-4-11(8)9/h1-6,13H",pKa1,8.41,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthalenecarbonitrile, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5389,N#Cc1ccc(O)c2ccccc12,"InChI=1S/C11H7NO/c12-7-8-5-6-11(13)10-4-2-1-3-9(8)10/h1-6,13H",pKa1,7.08,25,,O5,Approximate,C79,,,"1-Naphthalenecarbonitrile, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5390,O=C(O)c1ccc(Cl)c2ccccc12,"InChI=1S/C11H7ClO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,(H,13,14)",pKa1,3.36,25,,O5,Uncertain,C79,,,"1-Naphthoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5391,O=C(O)c1ccc(Br)c2ccccc12,"InChI=1S/C11H7BrO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,(H,13,14)",pKa1,3.37,25,,O5,Uncertain,C79,,,"1-Naphthoic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5392,O=C(O)c1ccc(F)c2ccccc12,"InChI=1S/C11H7FO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,(H,13,14)",pKa1,3.7,25,,O5,Uncertain,C79,,,"1-Naphthoic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5393,O=C(O)c1cc([N+](=O)[O-])cc2ccccc12,"InChI=1S/C11H7NO4/c13-11(14)10-6-8(12(15)16)5-7-3-1-2-4-9(7)10/h1-6H,(H,13,14)",pKa1,2.83,25,,O5,Uncertain,C79,,,"1-Naphthoic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5394,O=C(O)c1ccc([N+](=O)[O-])c2ccccc12,"InChI=1S/C11H7NO4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H,(H,13,14)",pKa1,2.8,25,,O5,Uncertain,C79,,,"1-Naphthoic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5395,O=c1[nH]c2cc3ccccc3cc2[nH]1,"InChI=1S/C11H8N2O/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h1-6H,(H2,12,13,14)",pKa1,11.62,20,C=0.0000125 in 0.01N buffer,O5,Approximate,B127,,,"1H-Naphtho[2,3-d]imidazol-2(3H)-one","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5396,Nc1nc2[nH]nc(-c3ccccc3)nc-2c(=O)n1,"InChI=1S/C11H8N6O/c12-11-14-9-7(10(18)15-11)13-8(16-17-9)6-4-2-1-3-5-6/h1-5H,(H3,12,14,15,17,18)",pKaH1,1,20,"I=0.01, mixed constant",O5,Approximate,B139,,,"pyrimidino[5,4-e]1,2,4-triazin-5(1H)-one, 7-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5396,Nc1nc2[nH]nc(-c3ccccc3)nc-2c(=O)n1,"InChI=1S/C11H8N6O/c12-11-14-9-7(10(18)15-11)13-8(16-17-9)6-4-2-1-3-5-6/h1-5H,(H3,12,14,15,17,18)",pKa1,6.77,20,"I=0.01, mixed constant",O5,Approximate,B139,,,"pyrimidino[5,4-e]1,2,4-triazin-5(1H)-one, 7-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5397,O=C(CC(=O)c1ccc[se]1)c1ccco1,"InChI=1S/C11H8O3Se/c12-8(10-3-1-5-14-10)7-9(13)11-4-2-6-15-11/h1-6H,7H2",pKa1,7.88,25,I=0.1(NaClO4),,,E7,,,"1,3-Propanedione, 1-(2-furyl)-3-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,room temp, -serjeant5398,O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O,"InChI=1S/C11H8N2O4/c14-10(15)7-8(11(16)17)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)(H,16,17)",pKaH1,3,,,O,,S13,,,"4,5-Imidazoledicarboxylic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5398,O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O,"InChI=1S/C11H8N2O4/c14-10(15)7-8(11(16)17)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)(H,16,17)",pKa1,7.68,,,O,,S13,,,"4,5-Imidazoledicarboxylic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5399,S=c1[nH]c2cc3ccccc3cc2[nH]1,"InChI=1S/C11H8N2S/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h1-6H,(H2,12,13,14)",pKa1,9.84,20,C=0.0000125 in 0.01M buffer,O5,Approximate,B127,,,"1H-Naphtho[2,3-d]imidazole-2(3H)-thione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5400,Oc1ccccc1N=Nc1ccccn1,"InChI=1S/C11H9N3O/c15-10-6-2-1-5-9(10)13-14-11-7-3-4-8-12-11/h1-8,15H",pK(NH),1.85,20,Mixed constants,O5,Uncertain,A61,,,"phenol, 2-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,o-PAP,serjeant,,other,20+2, -serjeant5400,Oc1ccccc1N=Nc1ccccn1,"InChI=1S/C11H9N3O/c15-10-6-2-1-5-9(10)13-14-11-7-3-4-8-12-11/h1-8,15H",pK(OH),9.42,20,Mixed constants,E3bg,Uncertain,A61,,,"phenol, 2-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,o-PAP,serjeant,,other,20+2 (assumed), -serjeant5401,Oc1ccc(N=Nc2ccccn2)cc1,"InChI=1S/C11H9N3O/c15-10-6-4-9(5-7-10)13-14-11-3-1-2-8-12-11/h1-8,15H",pK(NH),2.47,20,Mixed constants,O5,Uncertain,A61,,,"phenol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,p-PAP,serjeant,,other,20+2, -serjeant5401,Oc1ccc(N=Nc2ccccn2)cc1,"InChI=1S/C11H9N3O/c15-10-6-4-9(5-7-10)13-14-11-3-1-2-8-12-11/h1-8,15H",pK(OH),8.29,20,Mixed constants,E3bg,Uncertain,A61,,,"phenol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,p-PAP,serjeant,,other,20+2 (assumed), -serjeant5402,O=C(c1ccccc1O)n1cccc1,"InChI=1S/C11H9NO2/c13-10-6-2-1-5-9(10)11(14)12-7-3-4-8-12/h1-8,13H",pKa1,8.59,25,Imidazole buffers,O5,Uncertain,M71,,,2-Hydroxyphenyl 1-pyrrolyl ketone,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5403,O=C(NO)c1cccc2ccccc12,"InChI=1S/C11H9NO2/c13-11(12-14)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,14H,(H,12,13)",pKa1,7.7,20,C=0.001,E3d,Uncertain,W39,,,1-Naphthohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5404,CC(=O)c1ccc(O)c2ncccc12,"InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3",pKaH1,4.56,25,,E,,L11,,,"8-Quinolinol, 5-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5404,CC(=O)c1ccc(O)c2ncccc12,"InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3",pKa1,8.2,25,,E,,L11,,,"8-Quinolinol, 5-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5404,CC(=O)c1ccc(O)c2ncccc12,"InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3",pKaH1,4.21,25,,O,,L11,,,"8-Quinolinol, 5-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,25 (assumed), -serjeant5406,Oc1ccc(N=Nc2cccnc2)c(O)c1,"InChI=1S/C11H9N3O2/c15-9-3-4-10(11(16)6-9)14-13-8-2-1-5-12-7-8/h1-7,15-16H",pKa3(ortho-OH),11.4,not_stated,Mixed constant,O5,Uncertain,B182,,,"1,3-Benzenediol, 4-(3-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,3-PAR,serjeant,,A,, -serjeant5408,O=C(NO)c1cc2ccccc2cc1O,"InChI=1S/C11H9NO3/c13-10-6-8-4-2-1-3-7(8)5-9(10)11(14)12-15/h1-6,13,15H,(H,12,14)",pKa1,9.5,,,O,,M49,,,"2-Naphthohydroxamic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5409,O=C(O)C1C(=O)NC(=O)C1c1ccccc1,"InChI=1S/C11H9NO4/c13-9-7(6-4-2-1-3-5-6)8(11(15)16)10(14)12-9/h1-5,7-8H,(H,15,16)(H,12,13,14)",pK(COOH),2.9,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F28",,,"3-Pyrrolidinecarboxylic acid, 2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol -serjeant5409,O=C(O)C1C(=O)NC(=O)C1c1ccccc1,"InChI=1S/C11H9NO4/c13-9-7(6-4-2-1-3-5-6)8(11(15)16)10(14)12-9/h1-5,7-8H,(H,15,16)(H,12,13,14)",pK(NH),8.92,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F28",,,"3-Pyrrolidinecarboxylic acid, 2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol -serjeant5410,O=c1nc(Cc2ccccc2)[nH]c(O)c1[N+](=O)[O-],"InChI=1S/C11H9N3O4/c15-10-9(14(17)18)11(16)13-8(12-10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,12,13,15,16)",pKa1,3.49,20,Mixed constant,O5,Uncertain,B76,,,"pyrimidin-4(1H)-one, 2-benzyl-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5411,O=C(O)c1c(OP(=O)(O)O)ccc2ccccc12,"InChI=1S/C11H9O6P/c12-11(13)10-8-4-2-1-3-7(8)5-6-9(10)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa1,1,26,I=0.1,E3bg,Uncertain,C33,,,"1-Naphthoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5411,O=C(O)c1c(OP(=O)(O)O)ccc2ccccc12,"InChI=1S/C11H9O6P/c12-11(13)10-8-4-2-1-3-7(8)5-6-9(10)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa2,3.18,26,I=0.1,E3bg,Approximate,C33,,,"1-Naphthoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), -serjeant5411,O=C(O)c1c(OP(=O)(O)O)ccc2ccccc12,"InChI=1S/C11H9O6P/c12-11(13)10-8-4-2-1-3-7(8)5-6-9(10)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa3,6.12,26,I=0.1,E3bg,Approximate,C33,,,"1-Naphthoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), -serjeant5412,O=C(O)c1cccc2cccc(OP(=O)(O)O)c12,"InChI=1S/C11H9O6P/c12-11(13)8-5-1-3-7-4-2-6-9(10(7)8)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa1,0.97,26,"C=0.1, I=0.1",E3bg,Uncertain,C31,,,"1-Naphthoic-acid, 8-phosphonooxy-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant5412,O=C(O)c1cccc2cccc(OP(=O)(O)O)c12,"InChI=1S/C11H9O6P/c12-11(13)8-5-1-3-7-4-2-6-9(10(7)8)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa2,4.08,26,"C=0.01, I=0.1 -pk1 determined in 10% dioxane-water; corrected to 100% water",E3bg,Approximate,C31,,,"1-Naphthoic-acid, 8-phosphonooxy-",['manual_no_smiles'],1,,serjeant,,A,26 (assumed), -serjeant5412,O=C(O)c1cccc2cccc(OP(=O)(O)O)c12,"InChI=1S/C11H9O6P/c12-11(13)8-5-1-3-7-4-2-6-9(10(7)8)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa3,6.57,26,"C=0.01, I=0.1 -pk1 determined in 10% dioxane-water; corrected to 100% water",E3bg,Approximate,C31,,,"1-Naphthoic-acid, 8-phosphonooxy-",['manual_no_smiles'],1,,serjeant,,A,26 (assumed), -serjeant5413,O=C(O)c1ccc2ccccc2c1OP(=O)(O)O,"InChI=1S/C11H9O6P/c12-11(13)9-6-5-7-3-1-2-4-8(7)10(9)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa1,1.12,26,I=0.1,E3bg,Uncertain,C33,,,"2-Naphthoic acid, 1-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5413,O=C(O)c1ccc2ccccc2c1OP(=O)(O)O,"InChI=1S/C11H9O6P/c12-11(13)9-6-5-7-3-1-2-4-8(7)10(9)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa2,3.78,26,I=0.1,E3bg,Approximate,C33,,,"2-Naphthoic acid, 1-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), -serjeant5413,O=C(O)c1ccc2ccccc2c1OP(=O)(O)O,"InChI=1S/C11H9O6P/c12-11(13)9-6-5-7-3-1-2-4-8(7)10(9)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa3,7.99,26,I=0.1,E3bg,Approximate,C33,,,"2-Naphthoic acid, 1-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), -serjeant5414,O=C(O)c1cc2ccccc2cc1OP(=O)(O)O,"InChI=1S/C11H9O6P/c12-11(13)9-5-7-3-1-2-4-8(7)6-10(9)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa1,1.46,26,I=0.1,E3bg,Uncertain,C33,,,"2-Naphthoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5414,O=C(O)c1cc2ccccc2cc1OP(=O)(O)O,"InChI=1S/C11H9O6P/c12-11(13)9-5-7-3-1-2-4-8(7)6-10(9)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa2,3.7,26,I=0.1,E3bg,Approximate,C33,,,"2-Naphthoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), -serjeant5414,O=C(O)c1cc2ccccc2cc1OP(=O)(O)O,"InChI=1S/C11H9O6P/c12-11(13)9-5-7-3-1-2-4-8(7)6-10(9)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa3,6.34,26,I=0.1,E3bg,Approximate,C33,,,"2-Naphthoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), -serjeant5416,CC(=O)C(C#N)C(=O)Nc1ccccc1,"InChI=1S/C11H10N2O2/c1-8(14)10(7-12)11(15)13-9-5-3-2-4-6-9/h2-6,10H,1H3,(H,13,15)",pKa1,3.4,22,"5% (v/v) ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"butanamide, 2-cyano-3-oxo-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,(v/v) ethanol -serjeant5417,O=c1cc(O)[nH]c(Cc2ccccc2)n1,"InChI=1S/C11H10N2O2/c14-10-7-11(15)13-9(12-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)",pKa1,5.78,20,Mixed constant,O5,Uncertain,B76,,,"pyrimidin-4(1H)-one, 2-benzyl-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5418,NC(=O)C1C(=O)NC(=O)C1c1ccccc1,"InChI=1S/C11H10N2O3/c12-9(14)8-7(10(15)13-11(8)16)6-4-2-1-3-5-6/h1-5,7-8H,(H2,12,14)(H,13,15,16)",pKa1,7.62,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29,F27",,,"3-Pyrrolidinecarboxamide, 2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant5419,CC1(c2ccc([N+](=O)[O-])cc2)CC(=O)NC1=O,"InChI=1S/C11H10N2O4/c1-11(6-9(14)12-10(11)15)7-2-4-8(5-3-7)13(16)17/h2-5H,6H2,1H3,(H,12,14,15)",pKa1,8.48,20,4% ethanol,E3bg,Uncertain,F27,,,"2,5-Pyrrolidinedione, 3-methyl-3-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant5420,CC(=O)c1c(C)[nH]c2ccccc12,"InChI=1S/C11H11NO/c1-7-11(8(2)13)9-5-3-4-6-10(9)12-7/h3-6,12H,1-2H3",pKa1,13.24,25,C=0.0001,O7,Uncertain,T21,,,"ethanone, 1-(2-methyl-3-indolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5421,CC1(c2ccccc2)CC(=O)NC1=O,"InChI=1S/C11H11NO2/c1-11(7-9(13)12-10(11)14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13,14)",pKa1,8.8,20,"C=0.0001-0.001 4% ethanol, mixed constant",E3bg,Uncertain,"F29,F27",,,"2,5-Pyrrolidinedione, 3-methyl-3-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,4% ethanol -serjeant5422,CCOC(=O)CC(=O)c1ccc(Cl)cc1,"InChI=1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3",pKa1,10.17,20,,O5,Approximate,E26,,,Ethyl 3-(4-chlorophenyl)-3-oxopropanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5423,CCOC(=O)CC(=O)c1ccc(Br)cc1,"InChI=1S/C11H11BrO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3",pKa1,10.14,20,,O5,Approximate,E26,,,Ethyl 3-(4-bromophenyl)-3-oxopropanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5424,O=C(O)C=CC(=O)NOCc1ccccc1,"InChI=1S/C11H11NO4/c13-10(6-7-11(14)15)12-16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)",pKa1,3.8,,Conditions not stated,E3bg,Uncertain,A50,,,"2-Butenoic acid, 4-(benzyloxy)amino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5424,O=C(O)C=CC(=O)NOCc1ccccc1,"InChI=1S/C11H11NO4/c13-10(6-7-11(14)15)12-16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)",pKa2,10,,Conditions not stated,E3bg,Uncertain,A50,,,"2-Butenoic acid, 4-(benzyloxy)amino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5425a,C(C)(=O)NC=1C=CC(=C(C1)\C=C/C(=O)O)O,"InChI=1S/C11H11NO4/c1-7(13)12-9-3-4-10(14)8(6-9)2-5-11(15)16/h2-6,14H,1H3,(H,12,13)(H,15,16)/b5-2-",pKa1,3.68,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"propenoic acid, 3-(5-acetylamino-2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5426,CCC(C(=O)O)(C(=O)O)c1cccc(Cl)c1,"InChI=1S/C11H11ClO4/c1-2-11(9(13)14,10(15)16)7-4-3-5-8(12)6-7/h3-6H,2H2,1H3,(H,13,14)(H,15,16)",pKa2,6.79,25,"C=0.005, I=0.133",E3bg,Approximate,F47,,,"propanedioic acid, 2-(3-chlorophenyl)-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5426,CCC(C(=O)O)(C(=O)O)c1cccc(Cl)c1,"InChI=1S/C11H11ClO4/c1-2-11(9(13)14,10(15)16)7-4-3-5-8(12)6-7/h3-6H,2H2,1H3,(H,13,14)(H,15,16)",pKa2,6.83,25,"C=0.005, I=0.133",E3bg,Approximate,F47,,,"propanedioic acid, 2-(3-chlorophenyl)-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5427,CCC(C(=O)O)(C(=O)O)c1ccc(Cl)cc1,"InChI=1S/C11H11ClO4/c1-2-11(9(13)14,10(15)16)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H,13,14)(H,15,16)",pKa2,6.86,25,"C=0.005, I=0.133",E3bg,Approximate,F47,,,"propanedioic acid, 2-(4-chlorophenyl)-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5427,CCC(C(=O)O)(C(=O)O)c1ccc(Cl)cc1,"InChI=1S/C11H11ClO4/c1-2-11(9(13)14,10(15)16)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H,13,14)(H,15,16)",pKa2,6.9,25,"C=0.005, I=0.133",E3bg,Approximate,F47,,,"propanedioic acid, 2-(4-chlorophenyl)-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5428,CCOC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-3-5-9(6-4-8)12(15)16/h3-6H,2,7H2,1H3",pKa1,9.13,20,,O5,Approximate,E26,,,Ethyl 3-(4-nitrophenyl)-3-oxopropanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5429,O=C1CNC(=O)C(Cc2ccc(O)c([N+](=O)[O-])c2)N1,"InChI=1S/C11H11N3O5/c15-9-2-1-6(4-8(9)14(18)19)3-7-11(17)12-5-10(16)13-7/h1-2,4,7,15H,3,5H2,(H,12,17)(H,13,16)",pK(OH),6.6,not_stated,I=0.13,O5,Uncertain,M42,,,"2,5-Piperazinedione, 3-(4-hydroxy-3-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant5429,O=C1CNC(=O)C(Cc2ccc(O)c([N+](=O)[O-])c2)N1,"InChI=1S/C11H11N3O5/c15-9-2-1-6(4-8(9)14(18)19)3-7-11(17)12-5-10(16)13-7/h1-2,4,7,15H,3,5H2,(H,12,17)(H,13,16)",pKa1,7.3,not_stated,8M urea,O5,Uncertain,M42,,,"2,5-Piperazinedione, 3-(4-hydroxy-3-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5431,CC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C11H11NO6/c1-11(10(15)16,6-9(13)14)7-2-4-8(5-3-7)12(17)18/h2-5H,6H2,1H3,(H,13,14)(H,15,16)",pKa1,3.28,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-methyl-2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5431,CC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C11H11NO6/c1-11(10(15)16,6-9(13)14)7-2-4-8(5-3-7)12(17)18/h2-5H,6H2,1H3,(H,13,14)(H,15,16)",pKa2,5.91,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-methyl-2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5432,COC(=O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C11H11NO6/c1-18-10(13)6-9(11(14)15)7-2-4-8(5-3-7)12(16)17/h2-5,9H,6H2,1H3,(H,14,15)",pKa1,3.69,20,,E3bg,Approximate,F28,,,"butanoic acid, 4-methoxy-2-(p-nitrophenyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5433,COC(=O)C(CC(=O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C11H11NO6/c1-18-11(15)9(6-10(13)14)7-2-4-8(5-3-7)12(16)17/h2-5,9H,6H2,1H3,(H,13,14)",pKa1,4.07,20,,E3bg,Approximate,F28,,,"butanoic acid, 4-methoxy-3-(p-nitrophenyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5434,O=c1[nH]c2ccc3c(c2[nH]1)CCCC3,"InChI=1S/C11H12N2O/c14-11-12-9-6-5-7-3-1-2-4-8(7)10(9)13-11/h5-6H,1-4H2,(H2,12,13,14)",pKa1,13,20,,O5,Uncertain,B132,,,"1H-Naphtho[1,2-d]imidazol-2(3H)-one, 6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5435,O=c1[nH]c2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C11H12N2O/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h5-6H,1-4H2,(H2,12,13,14)",pKa1,12.21,20,C=0.000025 in 0.01M buffer,O5,Approximate,B131,,,"1H-Naphtho[2,3-d]imidazol-2(3H)-one, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5436,CCC1(c2ccccc2)NC(=O)NC1=O,"InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15)",pKa1,8.5,,Conditions not stated,O5,Uncertain,B189,,,"imidazolidine-2,4-dione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Nirvanol,serjeant,,A,, -serjeant5437,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,9.28,25,"I=0.16(KNO3), mixed constant",E3bg,Approximate,M72,Thermodynamic quantities are also given,,"propanoic acid, 2-amino-3-(3-indolyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,L-Tryptophan,serjeant,,A,, -serjeant5437,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa2(NH),16.82,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"propanoic acid, 2-amino-3-(3-indolyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,L-Tryptophan,serjeant,,A,,KOH -serjeant5438,CC1(CC(C(=O)O)c2ccccc2)N=N1,"InChI=1S/C11H12N2O2/c1-11(12-13-11)7-9(10(14)15)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,14,15)",pKa1,3.9,25,,E3bg,Uncertain,C57,,,"propanoic acid, 3-(3-methyl-3H-diazirin-3-yl)-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Pentanoic acid, 4-(N,N')azo-2-phenyl",serjeant,,A,, -serjeant5439,NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,"InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)",pK(NH),17.95,25,"In aq. KOH, H= scale",O7,Very uncertain,Y3,,,"propanoic acid, 2-amino-3-(5-hydroxyindol-3-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,KOH -serjeant5440,CC(=O)C(C(C)=O)C1NC(=O)Nc2nccnc21,"InChI=1S/C11H12N4O3/c1-5(16)7(6(2)17)8-9-10(13-4-3-12-9)15-11(18)14-8/h3-4,7-8H,1-2H3,(H2,13,14,15,18)",pKa1,8.02,20,C=0.0002 in 0.01M buffer,O5,Approximate,A27,,,"2,4-Pentanedione, 3-(1,2,3,4-tetrahydro-2-oxopteridin-4-yl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Pteridin-2(1H)-one, 4-diacetylmethyl-3,4-dihydro-",serjeant,,A,, -serjeant5441,CC(SC(C(=O)O)c1ccccc1)C(=O)O,"InChI=1S/C11H12O4S/c1-7(10(12)13)16-9(11(14)15)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,12,13)(H,14,15)",pKa1,2.94,25,C<0.001,E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2-methyl-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, -serjeant5441,CC(SC(C(=O)O)c1ccccc1)C(=O)O,"InChI=1S/C11H12O4S/c1-7(10(12)13)16-9(11(14)15)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,12,13)(H,14,15)",pKa2,4.75,25,C<0.001,E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2-methyl-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, -serjeant5442,O=C(O)CSC(SCC(=O)O)c1ccccc1,"InChI=1S/C11H12O4S2/c12-9(13)6-16-11(17-7-10(14)15)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)",pKa1,3.09,25,I=0.1(K2SO4),E3bg,Approximate,J5,,,"3,5-Dithiaheptanedioic acid, 4-phenyl-",['manual_inconsistent'],1,Benzylidenebis(thioglycolic acid),serjeant,,A,, -serjeant5442,O=C(O)CSC(SCC(=O)O)c1ccccc1,"InChI=1S/C11H12O4S2/c12-9(13)6-16-11(17-7-10(14)15)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)",pKa2,3.98,25,I=0.1(K2SO4),E3bg,Approximate,J5,,,"3,5-Dithiaheptanedioic acid, 4-phenyl-",['manual_inconsistent'],1,Benzylidenebis(thioglycolic acid),serjeant,,A,, -serjeant5442,O=C(O)CSC(SCC(=O)O)c1ccccc1,"InChI=1S/C11H12O4S2/c12-9(13)6-16-11(17-7-10(14)15)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)",pKa1,3.28,,I=0.3,,,C11,,,"3,5-Dithiaheptanedioic acid, 4-phenyl-",['manual_inconsistent'],1,Benzylidenebis(thioglycolic acid),serjeant,,A,, -serjeant5442,O=C(O)CSC(SCC(=O)O)c1ccccc1,"InChI=1S/C11H12O4S2/c12-9(13)6-16-11(17-7-10(14)15)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)",pKa1,3.31,,I=0.05,,,C11,,,"3,5-Dithiaheptanedioic acid, 4-phenyl-",['manual_inconsistent'],1,Benzylidenebis(thioglycolic acid),serjeant,,A,, -serjeant5442,O=C(O)CSC(SCC(=O)O)c1ccccc1,"InChI=1S/C11H12O4S2/c12-9(13)6-16-11(17-7-10(14)15)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)",pKa2,4.13,,I=0.05,,,C11,,,"3,5-Dithiaheptanedioic acid, 4-phenyl-",['manual_inconsistent'],1,Benzylidenebis(thioglycolic acid),serjeant,,A,, -serjeant5442,O=C(O)CSC(SCC(=O)O)c1ccccc1,"InChI=1S/C11H12O4S2/c12-9(13)6-16-11(17-7-10(14)15)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)",pKa2,4.06,,I=0.1,,,C11,,,"3,5-Dithiaheptanedioic acid, 4-phenyl-",['manual_inconsistent'],1,Benzylidenebis(thioglycolic acid),serjeant,,A,, -serjeant5443,CCOC(=O)c1n[nH]c2c(c1=O)c(=O)n(C)c(=O)n2C,"InChI=1S/C11H12N4O5/c1-4-20-10(18)6-7(16)5-8(13-12-6)14(2)11(19)15(3)9(5)17/h4H2,1-3H3,(H,13,16)",pKa1,7.32,20,C=0.001,E3bg,Approximate,P50,,,"Ethyl 1,4,5,6,7,8-hexahydro-6,8-dimethyl-4,5,7-trioxopyrimidino[4,5-c]pyridazine-3-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5444,O=C(O)CN(CC(=O)O)Cc1ccccc1[N+](=O)[O-],"InChI=1S/C11H12N2O6/c14-10(15)6-12(7-11(16)17)5-8-3-1-2-4-9(8)13(18)19/h1-4H,5-7H2,(H,14,15)(H,16,17)",pKaH1,1.99,25,"C=0.0008, I=0.1(KNO3), concentration constants",E3bg,Uncertain,A62,,,"3-Azapentanedioic acid, 3-(2-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-nitrobenzyl)",serjeant,,AH,, -serjeant5444,O=C(O)CN(CC(=O)O)Cc1ccccc1[N+](=O)[O-],"InChI=1S/C11H12N2O6/c14-10(15)6-12(7-11(16)17)5-8-3-1-2-4-9(8)13(18)19/h1-4H,5-7H2,(H,14,15)(H,16,17)",pKa1,8.29,25,"C=0.0008, I=0.1(KNO3), concentration constants",E3bg,Approximate,A62,,,"3-Azapentanedioic acid, 3-(2-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-nitrobenzyl)",serjeant,,A,25 (assumed), -serjeant5445,O=C(O)CN(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C11H12N2O6/c14-10(15)6-12(7-11(16)17)5-8-1-3-9(4-2-8)13(18)19/h1-4H,5-7H2,(H,14,15)(H,16,17)",pKaH1,1.8,25,"C=0.0008, I=0.1(KNO3), concentration constants",E3bg,Uncertain,A62,,,"3-Azapentanedioic acid, 3-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(4-nitrobenzyl)",serjeant,,AH,, -serjeant5445,O=C(O)CN(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C11H12N2O6/c14-10(15)6-12(7-11(16)17)5-8-1-3-9(4-2-8)13(18)19/h1-4H,5-7H2,(H,14,15)(H,16,17)",pKa1,7.65,25,"C=0.0008, I=0.1(KNO3), concentration constants",E3bg,Approximate,A62,,,"3-Azapentanedioic acid, 3-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(4-nitrobenzyl)",serjeant,,A,25 (assumed), -serjeant5446,CC(=O)NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,"InChI=1S/C11H12N2O6/c1-6(14)12-8(11(16)17)4-7-2-3-10(15)9(5-7)13(18)19/h2-3,5,8,15H,4H2,1H3,(H,12,14)(H,16,17)",pKa2,7,not_stated,I=1.0,O5,Uncertain,M42,,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5446,CC(=O)NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,"InChI=1S/C11H12N2O6/c1-6(14)12-8(11(16)17)4-7-2-3-10(15)9(5-7)13(18)19/h2-3,5,8,15H,4H2,1H3,(H,12,14)(H,16,17)",pKa2,7,not_stated,"C=0.00025, I=0.9",O5,Uncertain,R24,,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5447,O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,"InChI=1S/C11H12N2O7/c14-9-2-1-8(13(19)20)3-7(9)4-12(5-10(15)16)6-11(17)18/h1-3,14H,4-6H2,(H,15,16)(H,17,18)",pKaH1,2.4,20,I=0.1,E3bg,Uncertain,S39,,,"3-Azapentanedioic acid, 3-(2-hydroxy-5-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxy-5-nitrobenzyl)",serjeant,,AH,, -serjeant5447,O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,"InChI=1S/C11H12N2O7/c14-9-2-1-8(13(19)20)3-7(9)4-12(5-10(15)16)6-11(17)18/h1-3,14H,4-6H2,(H,15,16)(H,17,18)",pKa1,6.18,20,I=0.1,E3bg,Approximate,S39,,,"3-Azapentanedioic acid, 3-(2-hydroxy-5-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxy-5-nitrobenzyl)",serjeant,,A,20 (assumed), -serjeant5447,O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,"InChI=1S/C11H12N2O7/c14-9-2-1-8(13(19)20)3-7(9)4-12(5-10(15)16)6-11(17)18/h1-3,14H,4-6H2,(H,15,16)(H,17,18)",pKa2,10.22,20,I=0.1,E3bg,Approximate,S39,,,"3-Azapentanedioic acid, 3-(2-hydroxy-5-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxy-5-nitrobenzyl)",serjeant,,A,20 (assumed), -serjeant5448,S=c1[nH]c2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C11H12N2S/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h5-6H,1-4H2,(H2,12,13,14)",pKa1,10.43,20,C=0.000006 in 0.01M buffer,O5,Approximate,B131,,,"1H-Naphtho[2,3-d]imidazole-2(3H)-thione, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5449,CC(=O)C(C)C(=O)Nc1ccccc1,"InChI=1S/C11H13NO2/c1-8(9(2)13)11(14)12-10-6-4-3-5-7-10/h3-8H,1-2H3,(H,12,14)",pKa1,12.4,22,"5% v/v ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"butanamide, 2-methyl-3-oxo-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,v/v ethanol -serjeant5450,CC(=O)C(N)C(=O)OCc1ccccc1,"InChI=1S/C11H13NO3/c1-8(13)10(12)11(14)15-7-9-5-3-2-4-6-9/h2-6,10H,7,12H2,1H3",pKaH1,5.2,22,,E3bg,Uncertain,L7,,,"benzyl, 2-amino-3-oxobutanoate-",['manual_no_smiles'],1,,serjeant,,AH,, -serjeant5450,CC(=O)C(N)C(=O)OCc1ccccc1,"InChI=1S/C11H13NO3/c1-8(13)10(12)11(14)15-7-9-5-3-2-4-6-9/h2-6,10H,7,12H2,1H3",pKa1,11,22,,E3bg,Uncertain,L7,,,"benzyl, 2-amino-3-oxobutanoate-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant5451,CCNc1ncc2nc(C(=O)OCC)c(=O)nc-2[nH]1,"InChI=1S/C11H13N5O3/c1-3-12-11-13-5-6-8(16-11)15-9(17)7(14-6)10(18)19-4-2/h5H,3-4H2,1-2H3,(H2,12,13,15,16,17)",pKa1,7,,Conditions not stated,,Uncertain,P58,,,"Ethyl 2-ethylamino-1,7-dihydro-7-oxopteridine-6-carboxylate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Pteridinecarboxylic acid ethyl ester, 2-ethylamino-1,7-dihydro-7-oxo",serjeant,,A,, -serjeant5452,CCn1c(=O)c(C(=O)O)nc2cnc(N(C)C)nc21,"InChI=1S/C11H13N5O3/c1-4-16-8-6(5-12-11(14-8)15(2)3)13-7(9(16)17)10(18)19/h5H,4H2,1-3H3,(H,18,19)",pKa1,3.31,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 2-dimethylamino-8-ethyl-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5453,CCNc1ncc2nc(C(=O)O)c(=O)n(CC)c2n1,"InChI=1S/C11H13N5O3/c1-3-12-11-13-5-6-8(15-11)16(4-2)9(17)7(14-6)10(18)19/h5H,3-4H2,1-2H3,(H,18,19)(H,12,13,15)",pKa1,3.35,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 8-ethyl-2-ethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKaH1,1.49,25,"C=0.005, I=0.1(KCl)",E3bg,Uncertain,S66,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,AH,, -serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa1,2.09,25,"C=0.005, I=0.1(KCl)",E3bg,Uncertain,S66,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,, -serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa2,8.96,25,"C=0.005, I=0.1(KCl)",E3bg,Approximate,S66,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,25 (assumed), -serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa1,2.27,10,I=0.1 (KCl),E3bg,Approximate,E8,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,, -serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa2,9.07,10,I=0.1 (KCl),E3bg,Approximate,E8,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,, -serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa1,2.32,25,I=0.1 (KCl),E3bg,Approximate,E8,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,, -serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa2,8.88,25,I=0.1 (KCl),E3bg,Approximate,E8,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,, -serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa1,1.9,40,I=0.1 (KCl),E3bg,Approximate,E8,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,, -serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa2,8.76,40,I=0.1 (KCl),E3bg,Approximate,E8,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,, -serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa1,2.24,25,"C=0.002, I=0.1(KNO3), concentration constants",E3bg,Uncertain,A62,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,, -serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa2,8.9,25,"C=0.002, I=0.1(KNO3), concentration constants",E3bg,Approximate,A62,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,25 (assumed), -serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa1,2.3,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,, -serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa2,8.91,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,, -serjeant5456,CCOC(=O)CNc1cccc(C(=O)O)c1,"InChI=1S/C11H13NO4/c1-2-16-10(13)7-12-9-5-3-4-8(6-9)11(14)15/h3-6,12H,2,7H2,1H3,(H,14,15)",pKaH1,1.15,25,C=0.005,O5,Approximate,S58,,,"benzoic acid, 3-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5456,CCOC(=O)CNc1cccc(C(=O)O)c1,"InChI=1S/C11H13NO4/c1-2-16-10(13)7-12-9-5-3-4-8(6-9)11(14)15/h3-6,12H,2,7H2,1H3,(H,14,15)",pKa1,4.3,25,C=0.001,E3bg,Approximate,S58,,,"benzoic acid, 3-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5457,CCOC(=O)CNc1ccc(C(=O)O)cc1,"InChI=1S/C11H13NO4/c1-2-16-10(13)7-12-9-5-3-8(4-6-9)11(14)15/h3-6,12H,2,7H2,1H3,(H,14,15)",pKa2,4.88,25,C=0.001,E3bg,Approximate,S58,,,"benzoic acid, 4-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5458,O=C(O)CC(NCc1ccccc1)C(=O)O,"InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)",pKaH1,2.06,25,"C=0.005, I=0.1(KCl)",E3bg,Uncertain,S66,,,"butanedioic acid, benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5458,O=C(O)CC(NCc1ccccc1)C(=O)O,"InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)",pKa1,3.34,25,"C=0.005, I=0.1(KCl)",E3bg,Approximate,S66,,,"butanedioic acid, benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant5458,O=C(O)CC(NCc1ccccc1)C(=O)O,"InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)",pKa2,9.07,25,"C=0.005, I=0.1(KCl)",E3bg,Approximate,S66,,,"butanedioic acid, benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant5459,O=C(O)CCC(=O)NOCc1ccccc1,"InChI=1S/C11H13NO4/c13-10(6-7-11(14)15)12-16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)",pKaH1,4.6,,Conditions not stated,E3bg,Uncertain,A50,,,"butanoic acid, 4-benzyloxyamino-4-oxo-",['manual_inconsistent'],1,"Succinamic acid, N-benzyloxy",serjeant,,AH,, -serjeant5459,O=C(O)CCC(=O)NOCc1ccccc1,"InChI=1S/C11H13NO4/c13-10(6-7-11(14)15)12-16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)",pKa1,10.2,,Conditions not stated,E3bg,Uncertain,A50,,,"butanoic acid, 4-benzyloxyamino-4-oxo-",['manual_inconsistent'],1,"Succinamic acid, N-benzyloxy",serjeant,,A,, -serjeant5460,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1",pKaH1,3.81,25,C=0.0012,E3bg,Approximate,M69,,,"propanoic acid, 2-acetylamino-3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,N-Acetyltyrosine,serjeant,,AH,, -serjeant5460,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1",pKa1,10.22,25,C=0.0012,E3bg,Approximate,M69,,,"propanoic acid, 2-acetylamino-3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,N-Acetyltyrosine,serjeant,,A,, -serjeant5460,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1",pKa1,10,25,I=0.16(KCl),E3bg,Approximate,K41,,,"propanoic acid, 2-acetylamino-3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,N-Acetyltyrosine,serjeant,,A,, -serjeant5460,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1",pKaH1,2.3,25,I=0.16(KCl),O5,Uncertain,S54,,,"propanoic acid, 2-acetylamino-3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,N-Acetyltyrosine,serjeant,,AH,, -serjeant5461,O=C(O)CN(CC(=O)O)Cc1ccccc1O,"InChI=1S/C11H13NO5/c13-9-4-2-1-3-8(9)5-12(6-10(14)15)7-11(16)17/h1-4,13H,5-7H2,(H,14,15)(H,16,17)",pKaH1,2.2,20,I=0.1(KCl),E3bg,Uncertain,S38,,,"3-Azapentanedioic acid, 3-(2-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxybenzyl)",serjeant,,AH,, -serjeant5461,O=C(O)CN(CC(=O)O)Cc1ccccc1O,"InChI=1S/C11H13NO5/c13-9-4-2-1-3-8(9)5-12(6-10(14)15)7-11(16)17/h1-4,13H,5-7H2,(H,14,15)(H,16,17)",pKa1,8.17,20,I=0.1(KCl),E3bg,Approximate,S38,,,"3-Azapentanedioic acid, 3-(2-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxybenzyl)",serjeant,,A,20 (assumed), -serjeant5461,O=C(O)CN(CC(=O)O)Cc1ccccc1O,"InChI=1S/C11H13NO5/c13-9-4-2-1-3-8(9)5-12(6-10(14)15)7-11(16)17/h1-4,13H,5-7H2,(H,14,15)(H,16,17)",pKa2,11.79,20,I=0.1(KCl),E3bg,Approximate,S38,,,"3-Azapentanedioic acid, 3-(2-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxybenzyl)",serjeant,,A,20 (assumed), -serjeant5463,COc1ccccc1N(CC(=O)O)CC(=O)O,"InChI=1S/C11H13NO5/c1-17-9-5-3-2-4-8(9)12(6-10(13)14)7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)",pKaH1,2.69,20,I=0.1(KCl),E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-methoxyphenyl)",serjeant,,AH,, -serjeant5463,COc1ccccc1N(CC(=O)O)CC(=O)O,"InChI=1S/C11H13NO5/c1-17-9-5-3-2-4-8(9)12(6-10(13)14)7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)",pKa1,5.58,20,I=0.1(KCl),E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-methoxyphenyl)",serjeant,,A,, -serjeant5463,COc1ccccc1N(CC(=O)O)CC(=O)O,"InChI=1S/C11H13NO5/c1-17-9-5-3-2-4-8(9)12(6-10(13)14)7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)",pKaH1,2.69,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-methoxyphenyl)",serjeant,,AH,, -serjeant5463,COc1ccccc1N(CC(=O)O)CC(=O)O,"InChI=1S/C11H13NO5/c1-17-9-5-3-2-4-8(9)12(6-10(13)14)7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)",pKa1,5.58,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-methoxyphenyl)",serjeant,,A,, -serjeant5465,CC1(C2=CCCCC2)C(=O)NC(=O)NC1=O,"InChI=1S/C11H14N2O3/c1-11(7-5-3-2-4-6-7)8(14)12-10(16)13-9(11)15/h5H,2-4,6H2,1H3,(H2,12,13,14,15,16)",pKa1,7.9,,Conditions not stated,O5,Uncertain,B189,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,Nor-hexobarbital,serjeant,,A,, -serjeant5466,Cc1cccc(CN(CC(=O)O)CC(=O)O)n1,"InChI=1S/C11H14N2O4/c1-8-3-2-4-9(12-8)5-13(6-10(14)15)7-11(16)17/h2-4H,5-7H2,1H3,(H,14,15)(H,16,17)",pKaH1,3.46,,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T27,,,"3-Azapentanedioic acid, 3-(6-methylpyridin-2-yl)methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(6-methylpyridin-2-yl)methyl",serjeant,,AH,, -serjeant5466,Cc1cccc(CN(CC(=O)O)CC(=O)O)n1,"InChI=1S/C11H14N2O4/c1-8-3-2-4-9(12-8)5-13(6-10(14)15)7-11(16)17/h2-4H,5-7H2,1H3,(H,14,15)(H,16,17)",pKa1,8.3,,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T27,,,"3-Azapentanedioic acid, 3-(6-methylpyridin-2-yl)methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(6-methylpyridin-2-yl)methyl",serjeant,,A,, -serjeant5467,Cc1ncc(CO)c(C=NC(C)C(=O)O)c1O,"InChI=1S/C11H14N2O4/c1-6-10(15)9(8(5-14)3-12-6)4-13-7(2)11(16)17/h3-4,7,14-15H,5H2,1-2H3,(H,16,17)",pKa1,6.26,50,Solutions not buffered,O5,Uncertain,N1,,,"propanoic acid, 2-(3-hydroxy-5-hydroxymethyl-2-methylpyridin-4-yl)methyleneamino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Pyridoxylidene-DL-alanine,serjeant,,A,, -serjeant5467,Cc1ncc(CO)c(C=NC(C)C(=O)O)c1O,"InChI=1S/C11H14N2O4/c1-6-10(15)9(8(5-14)3-12-6)4-13-7(2)11(16)17/h3-4,7,14-15H,5H2,1-2H3,(H,16,17)",pKa2,9.91,50,Solutions not buffered,O5,Uncertain,N1,,,"propanoic acid, 2-(3-hydroxy-5-hydroxymethyl-2-methylpyridin-4-yl)methyleneamino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Pyridoxylidene-DL-alanine,serjeant,,A,, -serjeant5469,CCCCN=Cc1ccccc1O,"InChI=1S/C11H15NO/c1-2-3-8-12-9-10-6-4-5-7-11(10)13/h4-7,9,13H,2-3,8H2,1H3",pKa1,12,25,,O5,Uncertain,G40,,,"phenol, 2-butyliminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5470,CC(C)(C)N=Cc1ccccc1O,"InChI=1S/C11H15NO/c1-11(2,3)12-8-9-6-4-5-7-10(9)13/h4-8,13H,1-3H3",pK(OH),13,25,,O5,Uncertain,G43,,,"phenol, 2-(tert-butyliminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant5471,CCCC(=O)N(O)c1ccc(C)cc1,"InChI=1S/C11H15NO2/c1-3-4-11(13)12(14)10-7-5-9(2)6-8-10/h5-8,14H,3-4H2,1-2H3",pKa1,9.02,25,Extrapolated from results in dioxane-water mixtures,E3bg,Uncertain,S67,,,"butanohydroxamic acid, N-(p-tolyl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, dioxane-water -serjeant5473,CCN1C(O)=C(C(=O)O)Nc2cnc(N(C)C)nc21,"InChI=1S/C11H15N5O3/c1-4-16-8-6(5-12-11(14-8)15(2)3)13-7(9(16)17)10(18)19/h5,13,17H,4H2,1-3H3,(H,18,19)",pKa1,7.25,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 2-dimethylamino-8-ethyl-5,8-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5474,CCNc1ncc2c(n1)N(CC)C(O)=C(C(=O)O)N2,"InChI=1S/C11H15N5O3/c1-3-12-11-13-5-6-8(15-11)16(4-2)9(17)7(14-6)10(18)19/h5,14,17H,3-4H2,1-2H3,(H,18,19)(H,12,13,15)",pKa1,7.14,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 8-ethyl-2-ethylamino-5,8-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5476,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1",pKa1,4.01,22,,E3bg,Approximate,N53,,,"adenosine, N(6)-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5477,COC(=O)c1cc(O)c(O)c(O)c1CN(C)C,"InChI=1S/C11H15NO5/c1-12(2)5-7-6(11(16)17-3)4-8(13)10(15)9(7)14/h4,13-15H,5H2,1-3H3",pKa1,6.8,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"Methyl 2-dimethylaminomethyl-3,4,5-trihydroxybenzoate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5478,CCOC(=O)C(C(=O)OCC)C1NC(=O)Nc2nn[nH]c21,"InChI=1S/C11H15N5O5/c1-3-20-9(17)5(10(18)21-4-2)6-7-8(15-16-14-7)13-11(19)12-6/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15,16,19)",pKaH1,-1.66,20,C=0.00002,O5,Uncertain,A33,,,"Diethyl 2-(5,6,6,7-tetrahydro-5-oxo-1H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl)propanedioate",['manual_no_smiles'],1,,serjeant,,AH,, -serjeant5478,CCOC(=O)C(C(=O)OCC)C1NC(=O)Nc2nn[nH]c21,"InChI=1S/C11H15N5O5/c1-3-20-9(17)5(10(18)21-4-2)6-7-8(15-16-14-7)13-11(19)12-6/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15,16,19)",pKa1,7.73,20,C=0.00002,O5,Approximate,A33,,,"Diethyl 2-(5,6,6,7-tetrahydro-5-oxo-1H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl)propanedioate",['manual_no_smiles'],1,,serjeant,,A,20 (assumed), -serjeant5480,CCOP(=O)(OCC)c1cccc(C(=O)O)c1,"InChI=1S/C11H15O5P/c1-3-15-17(14,16-4-2)10-7-5-6-9(8-10)11(12)13/h5-8H,3-4H2,1-2H3,(H,12,13)",pKa1,3.73,25,No details,E3bg,Uncertain,T61,Value in mixed solvent is also given,,"benzoic acid, 3-diethoxyphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5481,CCOP(=O)(OCC)c1ccc(C(=O)O)cc1,"InChI=1S/C11H15O5P/c1-3-15-17(14,16-4-2)10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3,(H,12,13)",pKa1,3.63,25,No details,E3bg,Uncertain,T61,Value in mixed solvent is also given,,"benzoic acid, 4-diethoxyphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5482,CS(=O)c1cccc(C(C)(C)C)c1O,"InChI=1S/C11H16O2S/c1-11(2,3)8-6-5-7-9(10(8)12)14(4)13/h5-7,12H,1-4H3",pKa1,9.5,25,,E3bg,Approximate,F25,,,"phenol, 2-tert-butyl-6-methylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5483,C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)",pKa1,7.68,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-allyl-5-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5484,CCC1(C2CCCC2)C(=O)NC(=O)NC1=O,"InChI=1S/C11H16N2O3/c1-2-11(7-5-3-4-6-7)8(14)12-10(16)13-9(11)15/h7H,2-6H2,1H3,(H2,12,13,14,15,16)",pKa1,8.09,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-cyclopentyl-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5485,CC=CC(C)C1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h4,6-7H,5H2,1-3H3,(H2,12,13,14,15,16)",pKa1,8,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-(1-methyl-2-butenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5486,C=C(C)CC1(CCC)C(=O)NC(=O)NC1=O,"InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h2,4-6H2,1,3H3,(H2,12,13,14,15,16)",pKa1,7.82,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-methylallyl)-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5487,CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O,"InChI=1S/C11H16N2O6/c1-2-5-3-13(11(18)12-9(5)17)10-8(16)7(15)6(4-14)19-10/h3,6-8,10,14-16H,2,4H2,1H3,(H,12,17,18)/t6-,7-,8-,10-/m1/s1",pKa1,9.86,20,,O5,Uncertain,S138,,,"uridine, 5-ethyl-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5488,CCc1cccc(CN(C)C)c1O,"InChI=1S/C11H17NO/c1-4-9-6-5-7-10(11(9)13)8-12(2)3/h5-7,13H,4,8H2,1-3H3",pKa1,8.02,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2-(dimethylaminomethyl)-6-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5489,CCC1(N2CCCCC2)C(=O)NC(=O)NC1=O,"InChI=1S/C11H17N3O3/c1-2-11(14-6-4-3-5-7-14)8(15)12-10(17)13-9(11)16/h2-7H2,1H3,(H2,12,13,15,16,17)",pKa1,7.71,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-piperidyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5490,CN(C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C11H17N3O5/c1-13(2)7-3-4-14(11(18)12-7)10-9(17)8(16)6(5-15)19-10/h3-4,6,8-10,15-17H,5H2,1-2H3/t6-,8-,9-,10-/m1/s1",pKa1,3.7,22,,O5,Uncertain,S141,,,"cytidine, N(4),N(4)-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5492,O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1,"InChI=1S/C11H17NO6/c13-8(14)6-12(7-9(15)16)11(10(17)18)4-2-1-3-5-11/h1-7H2,(H,13,14)(H,15,16)(H,17,18)",pKaH1,1.63,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,I14,,,"3-Azapentanedioic acid, 3-(1-carboxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-carboxycyclohexyl)",serjeant,,AH,, -serjeant5492,O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1,"InChI=1S/C11H17NO6/c13-8(14)6-12(7-9(15)16)11(10(17)18)4-2-1-3-5-11/h1-7H2,(H,13,14)(H,15,16)(H,17,18)",pKa1,2.59,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-(1-carboxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-carboxycyclohexyl)",serjeant,,A,20 (assumed), -serjeant5492,O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1,"InChI=1S/C11H17NO6/c13-8(14)6-12(7-9(15)16)11(10(17)18)4-2-1-3-5-11/h1-7H2,(H,13,14)(H,15,16)(H,17,18)",pKa2,11.24,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-(1-carboxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-carboxycyclohexyl)",serjeant,,A,20 (assumed), -serjeant5493,CCC(CC)C1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-7(5-2)11(6-3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,8.01,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-(1-ethylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.958,25,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, -serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.94,25,,E3ag,Approximate,K53,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, -serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,8.088,15,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, -serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,8.027,20,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, -serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.893,30,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, -serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.819,35,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, -serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.746,40,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, -serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.672,45,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, -serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.594,50,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, -serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,8.19,15,,E3ag,Approximate,K53,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, -serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,8.06,20,,E3ag,Approximate,K53,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, -serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.82,30,,E3ag,Approximate,K53,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, -serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.7,35,,E3ag,Approximate,K53,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, -serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.59,40,,E3ag,Approximate,K53,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, -serjeant5495,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,8.11,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-(1-methylbutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5496,CCCCCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-3-5-6-7-11(4-2)8(14)12-10(16)13-9(11)15/h3-7H2,1-2H3,(H2,12,13,14,15,16)",pKa1,7.95,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKaH2,2,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Trimethylenedinitrilotetraacetic acid,serjeant,,AH,, -serjeant5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKaH1,2.67,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Trimethylenedinitrilotetraacetic acid,serjeant,,AH,20 (assumed), -serjeant5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa1,7.9,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Trimethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa2,10.27,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Trimethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa1,8.02,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Trimethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa2,10.46,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Trimethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKaH2,2.3,20,"I=1.0((CH3)4NCl), concentration constants",E3bg,Uncertain,A55,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Trimethylenedinitrilotetraacetic acid,serjeant,,AH,, -serjeant5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKaH1,2.55,20,"I=1.0((CH3)4NCl), concentration constants",E3bg,Uncertain,A55,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Trimethylenedinitrilotetraacetic acid,serjeant,,AH,, -serjeant5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa1,7.8,20,Values in other salt solutions are also given,E3bg,Approximate,A55,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Trimethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed),salt -serjeant5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa2,10.23,20,Values in other salt solutions are also given,E3bg,Approximate,A55,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Trimethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed),salt -serjeant5501,CN(C)C12CCC(C(=O)O)(CC1)CC2,"InChI=1S/C11H19NO2/c1-12(2)11-6-3-10(4-7-11,5-8-11)9(13)14/h3-8H2,1-2H3,(H,13,14)",pKa1,4.083,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.2]octane-1-carboxylic acid, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5502,CCCCn1c(=O)[nH]c(=O)n(CCCC)c1=O,"InChI=1S/C11H19N3O3/c1-3-5-7-13-9(15)12-10(16)14(11(13)17)8-6-4-2/h3-8H2,1-2H3,(H,12,15,16)",pKa1,7.82,,Conditions not stated,,Uncertain,A73,,,"1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5503,S=C(S)N(C1CCCC1)C1CCCC1,"InChI=1S/C11H19NS2/c13-11(14)12(9-5-1-2-6-9)10-7-3-4-8-10/h9-10H,1-8H2,(H,13,14)",pKa1,9.71,,C=0.1,E,,T65,,,"methanedithioic acid, N,N-dicyclopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N,N-dicyclopentyl",serjeant,,A,, -serjeant5505,O=C(O)CCCCCCCCCCS(=O)(=O)O,"InChI=1S/C11H22O5S/c12-11(13)9-7-5-3-1-2-4-6-8-10-17(14,15)16/h1-10H2,(H,12,13)(H,14,15,16)",pKa2,5.21,25,"C=0.015-0.02, I=0.06-0.07, mixed constant",E3bg,Approximate,B58,,,"undecanoic acid, 11-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5506,CCCCP(=O)(CCCC)C(C)(O)C(=O)O,"InChI=1S/C11H23O4P/c1-4-6-8-16(15,9-7-5-2)11(3,14)10(12)13/h14H,4-9H2,1-3H3,(H,12,13)",pKa1,2.94,25,"C=0.01, I=0.1",E3bg,Uncertain,T53,,,"propanoic acid, 2-(dibutylphosphinyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5506,CCCCP(=O)(CCCC)C(C)(O)C(=O)O,"InChI=1S/C11H23O4P/c1-4-6-8-16(15,9-7-5-2)11(3,14)10(12)13/h14H,4-9H2,1-3H3,(H,12,13)",pKa2,11.6,25,"C=0.01, I=0.1",E3bg,Uncertain,T53,,,"propanoic acid, 2-(dibutylphosphinyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5507,O=C(O)CCCCCCCCCCP(=O)(O)O,"InChI=1S/C11H23O5P/c12-11(13)9-7-5-3-1-2-4-6-8-10-17(14,15)16/h1-10H2,(H,12,13)(H2,14,15,16)",pKa1(COOH),5,not_stated,C=0.04,E3bg,Uncertain,C38,,,"undecanoic acid, 11-phosphono-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5507,O=C(O)CCCCCCCCCCP(=O)(O)O,"InChI=1S/C11H23O5P/c12-11(13)9-7-5-3-1-2-4-6-8-10-17(14,15)16/h1-10H2,(H,12,13)(H2,14,15,16)",pKa2,8.25,not_stated,C=0.04,E3bg,Uncertain,C38,,,"undecanoic acid, 11-phosphono-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5508,Oc1c(Br)cc(N=Nc2ncc(Br)cc2Br)c(O)c1Br,"InChI=1S/C11H5Br4N3O2/c12-4-1-6(14)11(16-3-4)18-17-7-2-5(13)9(19)8(15)10(7)20/h1-3,19-20H",pKa2,12.2,not_stated,"I=0.1(NaClO4), mixed constant",O5,Uncertain,B185,,,"1,3-Benzenediol, 2,4-dibromo-6-(3,5-dibromo-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5509,Oc1c(Br)cc(N=Nc2ccccn2)c(O)c1Br,"InChI=1S/C11H7Br2N3O2/c12-6-5-7(11(18)9(13)10(6)17)15-16-8-3-1-2-4-14-8/h1-5,17-18H",pKa2,12.2,not_stated,I=0.mixed constant,O5,Uncertain,B185,,,"1,3-Benzenediol, 2,4-dibromo-6-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5510,Oc1ccc(N=Nc2ncc(Br)cc2Br)c(O)c1,"InChI=1S/C11H7Br2N3O2/c12-6-3-8(13)11(14-5-6)16-15-9-2-1-7(17)4-10(9)18/h1-5,17-18H",pKa2,12.1,not_stated,"I=0.1(NaClO4), mixed constant",O5,Uncertain,B185,,,"1,3-Benzenediol, 4-(3,5-dibromo-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5511,O=c1cc(-c2ccccc2)cc(Cl)[nH]1,"InChI=1S/C11H8ClNO/c12-10-6-9(7-11(14)13-10)8-4-2-1-3-5-8/h1-7H,(H,13,14)",pKaH1,-0.1,20,C=0.00005,O6,Uncertain,S74,,,"pyridin-2(1H)-one, 6-chloro-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5511,O=c1cc(-c2ccccc2)cc(Cl)[nH]1,"InChI=1S/C11H8ClNO/c12-10-6-9(7-11(14)13-10)8-4-2-1-3-5-8/h1-7H,(H,13,14)",pKa1,7.32,20,C=0.00005,O5,Approximate,S74,,,"pyridin-2(1H)-one, 6-chloro-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant5512,Oc1ccc(N=Nc2ccc(Br)cn2)c(O)c1,"InChI=1S/C11H8BrN3O2/c12-7-1-4-11(13-6-7)15-14-9-3-2-8(16)5-10(9)17/h1-6,16-17H",pKa2,11.5,not_stated,"I=0.1(NaClO4), mixed constant",O5,Uncertain,B185,,,"1,3-Benzenediol, 4-(5-bromo-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5512,Oc1ccc(N=Nc2ccc(Br)cn2)c(O)c1,"InChI=1S/C11H8BrN3O2/c12-7-1-4-11(13-6-7)15-14-9-3-2-8(16)5-10(9)17/h1-6,16-17H",pKa2,12.01,not_stated,Mixed constant,O5,Uncertain,B182,,,"1,3-Benzenediol, 4-(5-bromo-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5513,O=C(c1cccs1)N(O)c1ccccc1,"InChI=1S/C11H9NO2S/c13-11(10-7-4-8-15-10)12(14)9-5-2-1-3-6-9/h1-8,14H",pKa1,7.54,25,"C=0.001, I=0.1 (KCl)",E3bg,Approximate,F31,,,"2-Thiophenecarbohydroxamic acid, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5513,O=C(c1cccs1)N(O)c1ccccc1,"InChI=1S/C11H9NO2S/c13-11(10-7-4-8-15-10)12(14)9-5-2-1-3-6-9/h1-8,14H",pKa1,7.5,25,I=1.0 (KCl),E3bg,Approximate,F31,,,"2-Thiophenecarbohydroxamic acid, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant5514,COc1ccc(C=C2SC(=S)NC2=O)cc1,"InChI=1S/C11H9NO2S2/c1-14-8-4-2-7(3-5-8)6-9-10(13)12-11(15)16-9/h2-6H,1H3,(H,12,13,15)",pKa1,7.76,20,I=0.1(NaClO4),DIS,Uncertain,N17,,,"thiazolidin-4-one, 5-(4-methoxybenzylidene)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5515,O=[N+]([O-])c1ccc(Nc2ccc(S(=O)(=O)O)cc2)nc1,"InChI=1S/C11H9N3O5S/c15-14(16)9-3-6-11(12-7-9)13-8-1-4-10(5-2-8)20(17,18)19/h1-7H,(H,12,13)(H,17,18,19)",pKa1,14.21,20,"C=0.001. In aq. NaOH, Ho scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 4-(5-nitro-2-pyridyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5516,O=S(=O)(Nc1ccccn1)c1ccccc1,"InChI=1S/C11H10N2O2S/c14-16(15,10-6-2-1-3-7-10)13-11-8-4-5-9-12-11/h1-9H,(H,12,13)",pK(SO2NH),8.2,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W34,,,"benzenesulfonamide, N-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant5517,C[n+]1ccc(C=NO)c2ccccc21.[I-],"InChI=1S/C11H10N2O.HI/c1-13-7-6-9(8-12-14)10-4-2-3-5-11(10)13;/h2-8H,1H3;1H",pKa1,8.3,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylquinolinium iodide, 4-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5518,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,"InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)",pK(SO2NH),8.48,20,"C=0.0025, I=0.1 (KCl), mixed constant",E3bg,Approximate,W34,,,"benzenesulfonamide, 4-amino-N(S)-(2-pyridyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,, -serjeant5519,CC(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)O,"InChI=1S/C11H11I2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)",pKaH1,4.13,25,C=0.0012,E3bg,Approximate,M69,,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3,5-diiodophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5519,CC(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)O,"InChI=1S/C11H11I2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)",pKa1,7.12,25,C=0.0012,E3bg,Approximate,M69,,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3,5-diiodophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5520,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,"InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)",pK(SO2NH),6.84,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W34,,,"benzenesulfonamide, 4-amino-N(S)-(4-methylpyrimidin-2-yl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,, -serjeant5521,CC(=O)NC(Cc1ccc(O)c(I)c1)C(=O)O,"InChI=1S/C11H12INO4/c1-6(14)13-9(11(16)17)5-7-2-3-10(15)8(12)4-7/h2-4,9,15H,5H2,1H3,(H,13,14)(H,16,17)",pKaH1,3.19,25,C=0.0012,E3bg,Approximate,M69,,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3-iodophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5521,CC(=O)NC(Cc1ccc(O)c(I)c1)C(=O)O,"InChI=1S/C11H12INO4/c1-6(14)13-9(11(16)17)5-7-2-3-10(15)8(12)4-7/h2-4,9,15H,5H2,1H3,(H,13,14)(H,16,17)",pKa1,8.83,25,C=0.0012,E3bg,Approximate,M69,,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3-iodophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5522,C=C(Br)CC1(C(C)CC)C(=O)NC(=O)NC1=O,"InChI=1S/C11H15BrN2O3/c1-4-6(2)11(5-7(3)12)8(15)13-10(17)14-9(11)16/h6H,3-5H2,1-2H3,(H2,13,14,15,16,17)",pKa1,7.71,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-bromoallyl)-5-(1-methylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5524,C[N+](C)(C)c1cccc(CC(=O)O)c1.[I-],"InChI=1S/C11H15NO2.HI/c1-12(2,3)10-6-4-5-9(7-10)8-11(13)14;/h4-7H,8H2,1-3H3;1H",pKa1,3.66,25,,E3ag,Approximate,H49,Values in mixed solvents are also given,,"N,N,N-Trimethyl(3-carboxymethyl)anilinium iodide",['manual_inconsistent'],1,"Acetic acid, 2-(3-trimethylammoniophenyl)-, iodide",serjeant,,A,, -serjeant5525,C[N+](C)(C)c1ccc(CC(=O)O)cc1.[I-],"InChI=1S/C11H15NO2.HI/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14;/h4-7H,8H2,1-3H3;1H",pKa1,3.75,25,,E3ag,Approximate,H49,Values in mixed solvents are also given,,"N,N,N-Trimethyl(4-carboxymethyl)anilinium iodide",['manual_inconsistent'],1,"Acetic acid, 2-(4-trimethylammoniophenyl)-, iodide",serjeant,,A,, -serjeant5526,C=CCC1(CCCC)C(=O)NC(=S)NC1=O,"InChI=1S/C11H16N2O2S/c1-3-5-7-11(6-4-2)8(14)12-10(16)13-9(11)15/h4H,2-3,5-7H2,1H3,(H2,12,13,14,15,16)",pKa1,7.27,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-allyl-5-butyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5526,C=CCC1(CCCC)C(=O)NC(=S)NC1=O,"InChI=1S/C11H16N2O2S/c1-3-5-7-11(6-4-2)8(14)12-10(16)13-9(11)15/h4H,2-3,5-7H2,1H3,(H2,12,13,14,15,16)",pKa2,11.94,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-allyl-5-butyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5532,C[N+](C)(C)CCc1ccccc1O.[I-],"InChI=1S/C11H17NO.HI/c1-12(2,3)9-8-10-6-4-5-7-11(10)13;/h4-7H,8-9H2,1-3H3;1H",pKa1,9.57,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"N,N,N-Trimethyl 2-(2-hydroxyphenyl)ethylammonium iodide","['OPSIN_name1', 'chemaxon_name1']",2,"Phenol, 2-(2-N,N,N-trimethylammonioethyl)-, iodide",serjeant,,A,, -serjeant5533,C[N+](C)(C)CCc1cccc(O)c1.[I-],"InChI=1S/C11H17NO.HI/c1-12(2,3)8-7-10-5-4-6-11(13)9-10;/h4-6,9H,7-8H2,1-3H3;1H",pKa1,9.43,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"N,N,N-Trimethyl 2-(3-hydroxyphenyl)ethylammonium iodide","['OPSIN_name1', 'chemaxon_name1']",2,"Phenol, 2-(3-N,N,N-trimethylammonioethyl)-, iodide",serjeant,,A,, -serjeant5534,C[N+](C)(C)CCc1ccc(O)cc1.[I-],"InChI=1S/C11H17NO.HI/c1-12(2,3)9-8-10-4-6-11(13)7-5-10;/h4-7H,8-9H2,1-3H3;1H",pKa1,9.8,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"N,N,N-Trimethyl 2-(4-hydroxyphenyl)ethylammonium iodide","['OPSIN_name1', 'chemaxon_name1']",2,"Phenol, 2-(4-N,N,N-trimethylammonioethyl)-, iodide",serjeant,,A,, -serjeant5535,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,"InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.45,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-ethyl-2,3-dihydro-5-(1-methylbutyl)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5535,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,"InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa2,12.31,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-ethyl-2,3-dihydro-5-(1-methylbutyl)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5536,CCC(CC)C1(CC)C(=O)NC(=S)NC1=O,"InChI=1S/C11H18N2O2S/c1-4-7(5-2)11(6-3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.46,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-ethyl-5-(1-ethylpropyl)-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5536,CCC(CC)C1(CC)C(=O)NC(=S)NC1=O,"InChI=1S/C11H18N2O2S/c1-4-7(5-2)11(6-3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa2,12.36,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-ethyl-5-(1-ethylpropyl)-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5539,CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-],"InChI=1S/C11H21NO4.ClH/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4;/h9H,5-8H2,1-4H3;1H",pKa1,3.56,25,C=0.01,E3bg,Approximate,Y5,,,"N,N,N-Trimethyl 2-butyryloxy-3-carboxypropylammonium chloride",['manual_inconsistent'],1,"Butylcarnitine; Butanoic acid, 3-butyryloxy-4-trimethylammonio-, chloride",serjeant,,A,, -serjeant5542,CC(=O)Nc1cc([As]2SCC(CO)S2)ccc1O,"InChI=1S/C11H14AsNO3S2/c1-7(15)13-10-4-8(2-3-11(10)16)12-17-6-9(5-14)18-12/h2-4,9,14,16H,5-6H2,1H3,(H,13,15)",pKa1,9.5,,Conditions not stated,E3bg,Uncertain,H44,,,"acetamide, N-[2-hydroxy-5-(4-hydroxymethyl-1,3,2-dithiaarsacyclopent-2-yl)]phenyl-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,"Arsthinol; Phenol, 2-acetylamino-4-(4-hydroxymethyl-1,3,2-dithiaarsacyclopent-2-yl)",serjeant,,A,, -serjeant5543,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,~0.8,25,I=0.06-0.35,"E3bg, R3d, R4",Uncertain,W10,,,Benzenehexacarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Mellitic acid,serjeant,,A,, -serjeant5543,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,2.26,25,I=0.06-0.35,"E3bg, R3d, R4",Approximate,W10,,,Benzenehexacarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Mellitic acid,serjeant,,A,25 (assumed), -serjeant5543,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa3,3.52,25,I=0.06-0.35,"E3bg, R3d, R4",Approximate,W10,,,Benzenehexacarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Mellitic acid,serjeant,,A,25 (assumed), -serjeant5543,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa4,5.15,25,I=0.06-0.35,"E3bg, R3d, R4",Approximate,W10,,,Benzenehexacarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Mellitic acid,serjeant,,A,25 (assumed), -serjeant5543,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa5,6.52,25,I=0.06-0.35,"E3bg, R3d, R4",Approximate,W10,,,Benzenehexacarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Mellitic acid,serjeant,,A,25 (assumed), -serjeant5543,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa6,7.71,25,I=0.06-0.35,"E3bg, R3d, R4",Approximate,W10,,,Benzenehexacarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Mellitic acid,serjeant,,A,25 (assumed), -serjeant5544,O=C(O)c1cc(=O)cc(-c2ccccc2)o1,"InChI=1S/C12H8O4/c13-9-6-10(8-4-2-1-3-5-8)16-11(7-9)12(14)15/h1-7H,(H,14,15)",pKa1,1.51,25,,C1,Approximate,S10,,,"4H-Pyran-2-carboxylic acid, 4-oxo-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5545,O=C(O)C1=CC(C(=O)O)=CC(C(=O)O)=C(C(=O)O)C=C1,"InChI=1S/C12H8O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-4H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa1,3.4,,Conditions not stated,E3bg,Uncertain,L22,,,"Cyclooctatetraene-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5545,O=C(O)C1=CC(C(=O)O)=CC(C(=O)O)=C(C(=O)O)C=C1,"InChI=1S/C12H8O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-4H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa2,3.93,,Conditions not stated,E3bg,Uncertain,L22,,,"Cyclooctatetraene-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5545,O=C(O)C1=CC(C(=O)O)=CC(C(=O)O)=C(C(=O)O)C=C1,"InChI=1S/C12H8O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-4H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa3,4.72,,Conditions not stated,E3bg,Uncertain,L22,,,"Cyclooctatetraene-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5545,O=C(O)C1=CC(C(=O)O)=CC(C(=O)O)=C(C(=O)O)C=C1,"InChI=1S/C12H8O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-4H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa4,5.98,,Conditions not stated,E3bg,Uncertain,L22,,,"Cyclooctatetraene-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5546,O=C(O)C1=CC(C(=O)O)=CC(C(=O)O)=CC(C(=O)O)=C1,"InChI=1S/C12H8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa1,4.5,,Conditions not stated,E3bg,Uncertain,L22,,,"Cyclooctatetraene-1,3,5,7-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5547,Oc1ccccc1-c1ccccc1,"InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H",pKa1,10.01,20,"C=0.0001, mixed constant",O5,Approximate,M128,,,Biphenyl-2-ol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5547,Oc1ccccc1-c1ccccc1,"InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H",pKa1,11.27,,"C=0.0001, mixed constant",E,,D49,,,Biphenyl-2-ol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5548,O=C(O)Cc1cccc2ccccc12,"InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)",pKa1,4.23,25,C=0.002,E3bg,Approximate,B154,,,"acetic acid, 2-(1-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5548,O=C(O)Cc1cccc2ccccc12,"InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)",pKa1,4.22,20,I=0.0005,E3bg,Approximate,P31,,,"acetic acid, 2-(1-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5548,O=C(O)Cc1cccc2ccccc12,"InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)",pKa1,4.04,20,I=1.0(KNO3),E3bg,Approximate,P31,,,"acetic acid, 2-(1-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant5549,O=C(O)Cc1ccc2ccccc2c1,"InChI=1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)",pKa1,4.3,25,C=0.002,E3bg,Approximate,B154,,,"acetic acid, 2-(2-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5550,Oc1ccccc1-c1ccccc1O,"InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H",pKa1,7.56,20,"C=0.02, mixed constants",E3bg,Approximate,M128,,,"Biphenyl-2,2'-diol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5550,Oc1ccccc1-c1ccccc1O,"InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H",pKa2,11.8,20,"C=0.02, mixed constants",E3bg,Uncertain,M128,,,"Biphenyl-2,2'-diol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), -serjeant5550,Oc1ccccc1-c1ccccc1O,"InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H",pKa1,7.56,25,C=0.0001,O5,Approximate,G31,,,"Biphenyl-2,2'-diol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5550,Oc1ccccc1-c1ccccc1O,"InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H",pKa1,8.36,25,C=0.0001,O5,Approximate,G31,,,"Biphenyl-2,2'-diol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O -serjeant5551,Cc1ccc2ccccc2c1C(=O)O,"InChI=1S/C12H10O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3,(H,13,14)",pKa1,3.034,25,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5551,Cc1ccc2ccccc2c1C(=O)O,"InChI=1S/C12H10O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3,(H,13,14)",pKa1,2.776,15,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5551,Cc1ccc2ccccc2c1C(=O)O,"InChI=1S/C12H10O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3,(H,13,14)",pKa1,2.854,20,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5551,Cc1ccc2ccccc2c1C(=O)O,"InChI=1S/C12H10O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3,(H,13,14)",pKa1,3.227,30,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5551,Cc1ccc2ccccc2c1C(=O)O,"InChI=1S/C12H10O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3,(H,13,14)",pKa1,3.334,35,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5551,Cc1ccc2ccccc2c1C(=O)O,"InChI=1S/C12H10O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3,(H,13,14)",pKa1,3.409,40,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5552,Cc1cc(C(=O)O)c2ccccc2c1,"InChI=1S/C12H10O2/c1-8-6-9-4-2-3-5-10(9)11(7-8)12(13)14/h2-7H,1H3,(H,13,14)",pKa1,3.72,25,,O5,Uncertain,C79,,,"1-Naphthoic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5553,COC(=O)c1cc(O)cc2ccccc12,"InChI=1S/C12H10O3/c1-15-12(14)11-7-9(13)6-8-4-2-3-5-10(8)11/h2-7,13H,1H3",pKa1,8.88,25,C=0.001,O5,Approximate,B155,,,Methyl 3-hydroxy-1-naphthocarboxylate,"['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5554,COC(=O)c1cc(O)c2ccccc2c1,"InChI=1S/C12H10O3/c1-15-12(14)9-6-8-4-2-3-5-10(8)11(13)7-9/h2-7,13H,1H3",pKa1,8.75,25,C=0.001,O5,Approximate,B155,,,Methyl 4-hydroxy-2-naphthocarboxylate,"['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5555,COc1ccc(C(=O)O)c2ccccc12,"InChI=1S/C12H10O3/c1-15-11-7-6-10(12(13)14)8-4-2-3-5-9(8)11/h2-7H,1H3,(H,13,14)",pKa1,4.31,25,,O5,Uncertain,C79,,,"1-Naphthoic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5556,COc1cc2ccccc2cc1C(=O)O,"InChI=1S/C12H10O3/c1-15-11-7-9-5-3-2-4-8(9)6-10(11)12(13)14/h2-7H,1H3,(H,13,14)",pKa1,3.8,25,C=0.00004 to 0.00007,C1,Uncertain,B123,,,"2-Naphthoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5557,Oc1ccc(-c2ccc(O)cc2O)c(O)c1,"InChI=1S/C12H10O4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6,13-16H",pKa1,7.44,20,"C=0.02, mixed constants",E3bg,Approximate,M128,,,"2,2',4,4'-Biphenyltetrol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5557,Oc1ccc(-c2ccc(O)cc2O)c(O)c1,"InChI=1S/C12H10O4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6,13-16H",pKa2,10.1,20,"C=0.02, mixed constants",E3bg,Approximate,M128,,,"2,2',4,4'-Biphenyltetrol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5558,CC(=O)c1c(O)ccc2c(C)cc(=O)oc12,"InChI=1S/C12H10O4/c1-6-5-10(15)16-12-8(6)3-4-9(14)11(12)7(2)13/h3-5,14H,1-2H3",pKa1,7.17,25,C=0.0001,O5,Approximate,M63,,,"2H-Chromen-2-one, 8-acetyl-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5559,Cc1cc(=O)oc2cc(O)c(CC(=O)O)cc12,"InChI=1S/C12H10O5/c1-6-2-12(16)17-10-5-9(13)7(3-8(6)10)4-11(14)15/h2-3,5,13H,4H2,1H3,(H,14,15)",pKa2,8.09,25,C=0.0001,O5,Approximate,M63,,,"acetic acid, 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5560,CCc1cc2c(C)cc(=O)oc2cc1O,"InChI=1S/C12H12O3/c1-3-8-5-9-7(2)4-12(14)15-11(9)6-10(8)13/h4-6,13H,3H2,1-2H3",pKa1,8.01,25,C=0.0001,O5,Approximate,M63,,,"2H-Chromen-2-one, 6-ethyl-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5561,CC#CC#CC=C=CC(O)CCC(=O)O,"InChI=1S/C12H12O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h6,8,11,13H,9-10H2,1H3,(H,14,15)",pKa1,4.9,,Conditions not stated,O5(?),Uncertain,B169c,,,"dodeca-5,6-diene-8,10-diynoic acid, 4-hydroxy-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,Odyssic acid,serjeant,,A,, -serjeant5562a,C[C@@]1([C@](C1)(C(=O)O)C1=CC=CC=C1)C(=O)O,"InChI=1S/C12H12O4/c1-11(9(13)14)7-12(11,10(15)16)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/t11-,12-/m0/s1",pKa1,3.84,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5562a,C[C@@]1([C@](C1)(C(=O)O)C1=CC=CC=C1)C(=O)O,"InChI=1S/C12H12O4/c1-11(9(13)14)7-12(11,10(15)16)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/t11-,12-/m0/s1",pKa2,6.28,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5562b,C[C@@]1([C@@](C1)(C(=O)O)C1=CC=CC=C1)C(=O)O,"InChI=1S/C12H12O4/c1-11(9(13)14)7-12(11,10(15)16)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/t11-,12+/m0/s1",pKa1,3.61,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant5562b,C[C@@]1([C@@](C1)(C(=O)O)C1=CC=CC=C1)C(=O)O,"InChI=1S/C12H12O4/c1-11(9(13)14)7-12(11,10(15)16)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/t11-,12+/m0/s1",pKa2,5.33,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant5563,O=C(O)c1ccc(C2CCCC2)cc1,"InChI=1S/C12H14O2/c13-12(14)11-7-5-10(6-8-11)9-3-1-2-4-9/h5-9H,1-4H2,(H,13,14)",pKa1,4.21,,Conditions not stated,O5,Uncertain,S62,,,"benzoic acid, 4-cyclopentyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5564a,CC(=CC(=O)O)c1cc(C)cc(C)c1O,"InChI=1S/C12H14O3/c1-7-4-9(3)12(15)10(5-7)8(2)6-11(13)14/h4-6,15H,1-3H3,(H,13,14)",pKa1,4.54,30,Estimated value of mixed constant,,Uncertain,H37,,,"2-Butenoic acid, 3-(2-hydroxy-3,5-dimethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5565,CCOC(=O)C(C(C)=O)c1ccccc1,"InChI=1S/C12H14O3/c1-3-15-12(14)11(9(2)13)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3",pKa1,10.43,25.7,,O5,Uncertain,R53,,,Ethyl 3-oxo-2-phenylbutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5565,CCOC(=O)C(C(C)=O)c1ccccc1,"InChI=1S/C12H14O3/c1-3-15-12(14)11(9(2)13)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3",pKa1,10.55,20.4,,E3bg,Uncertain,R53,,,Ethyl 3-oxo-2-phenylbutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5566,CCOC(=O)CC(=O)c1ccc(C)cc1,"InChI=1S/C12H14O3/c1-3-15-12(14)8-11(13)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3",pKa1,10.73,20,,O5,Approximate,E26,,,Ethyl 3-oxo-3-(p-tolyl)propanoate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5567,CC(CC(=O)O)(Cc1ccccc1)C(=O)O,"InChI=1S/C12H14O4/c1-12(11(15)16,8-10(13)14)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)(H,15,16)",pKa1,4.14,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-benzyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5567,CC(CC(=O)O)(Cc1ccccc1)C(=O)O,"InChI=1S/C12H14O4/c1-12(11(15)16,8-10(13)14)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)(H,15,16)",pKa2,6.49,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-benzyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5568,CCC(CC(=O)O)(C(=O)O)c1ccccc1,"InChI=1S/C12H14O4/c1-2-12(11(15)16,8-10(13)14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14)(H,15,16)",pKa1,3.47,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5568,CCC(CC(=O)O)(C(=O)O)c1ccccc1,"InChI=1S/C12H14O4/c1-2-12(11(15)16,8-10(13)14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14)(H,15,16)",pKa2,6.52,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5569,COC(=O)C(C)(CC(=O)O)c1ccccc1,"InChI=1S/C12H14O4/c1-12(8-10(13)14,11(15)16-2)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,14)",pKa1,4.46,20,,E3bg,Approximate,F28,,,"butanoic acid, 3-methoxycarbonyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5570,COC(=O)CC(C)(C(=O)O)c1ccccc1,"InChI=1S/C12H14O4/c1-12(11(14)15,8-10(13)16-2)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,14,15)",pKa1,4.15,20,,E3bg,Approximate,F28,,,"butanoic acid, 4-methoxy-2-methyl-4-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5571,CCOC(=O)CC(=O)c1ccc(OC)cc1,"InChI=1S/C12H14O4/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9/h4-7H,3,8H2,1-2H3",pKa1,11.12,20,,O5,Approximate,E26,,,Ethyl 3-(p-methoxyphenyl)-3-oxopropanoate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5572,CC(CC(=O)O)(CC(=O)O)c1ccccc1,"InChI=1S/C12H14O4/c1-12(7-10(13)14,8-11(15)16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)(H,15,16)",pKa1,4.12,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5572,CC(CC(=O)O)(CC(=O)O)c1ccccc1,"InChI=1S/C12H14O4/c1-12(7-10(13)14,8-11(15)16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)(H,15,16)",pKa2,6.17,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5573,CCC(C(=O)O)(C(=O)O)c1cccc(C)c1,"InChI=1S/C12H14O4/c1-3-12(10(13)14,11(15)16)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,13,14)(H,15,16)",pKa2,7.21,25,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-(3-methylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5573,CCC(C(=O)O)(C(=O)O)c1cccc(C)c1,"InChI=1S/C12H14O4/c1-3-12(10(13)14,11(15)16)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,13,14)(H,15,16)",pKa2,7.24,33,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-(3-methylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5574,CCC(C(=O)O)(C(=O)O)c1ccc(C)cc1,"InChI=1S/C12H14O4/c1-3-12(10(13)14,11(15)16)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,13,14)(H,15,16)",pKa2,7.26,25,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-(4-methylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5574,CCC(C(=O)O)(C(=O)O)c1ccc(C)cc1,"InChI=1S/C12H14O4/c1-3-12(10(13)14,11(15)16)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,13,14)(H,15,16)",pKa2,7.29,33,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-(4-methylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5575,CCC(C(=O)O)(C(=O)O)c1ccc(OC)cc1,"InChI=1S/C12H14O5/c1-3-12(10(13)14,11(15)16)8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3,(H,13,14)(H,15,16)",pKa2,7.24,25,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5575,CCC(C(=O)O)(C(=O)O)c1ccc(OC)cc1,"InChI=1S/C12H14O5/c1-3-12(10(13)14,11(15)16)8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3,(H,13,14)(H,15,16)",pKa2,7.27,33,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5576,O=C(O)C1C=CC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,"InChI=1S/C12H14O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-2,5-8H,3-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa1,3.4,,Conditions not stated,E3bg,Very uncertain,L22,,,"3-Cyclooctene-1,2,5,7-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5576,O=C(O)C1C=CC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,"InChI=1S/C12H14O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-2,5-8H,3-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa2,4.3,,Conditions not stated,E3bg,Very uncertain,L22,,,"3-Cyclooctene-1,2,5,7-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5576,O=C(O)C1C=CC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,"InChI=1S/C12H14O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-2,5-8H,3-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa3,5.3,,Conditions not stated,E3bg,Very uncertain,L22,,,"3-Cyclooctene-1,2,5,7-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5576,O=C(O)C1C=CC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,"InChI=1S/C12H14O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-2,5-8H,3-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa4,6.8,,Conditions not stated,E3bg,Very uncertain,L22,,,"3-Cyclooctene-1,2,5,7-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5577,CC(CCCC(=O)O)c1ccccc1,"InChI=1S/C12H16O2/c1-10(6-5-9-12(13)14)11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9H2,1H3,(H,13,14)",pKa1,4.8,25,,E3bg,Uncertain,C57,,,"hexanoic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5578,CCCCc1ccc(C(O)C(=O)O)cc1,"InChI=1S/C12H16O3/c1-2-3-4-9-5-7-10(8-6-9)11(13)12(14)15/h5-8,11,13H,2-4H2,1H3,(H,14,15)",pKa1,3.58,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-(4-butylphenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5579,CCCC(=O)c1c(O)oc(CCC)cc1=O,"InChI=1S/C12H16O4/c1-3-5-8-7-10(14)11(12(15)16-8)9(13)6-4-2/h7,15H,3-6H2,1-2H3",pKa1,5.47,20,C=0.001-0.0025,E3bg,Approximate,A37,,,"4H-Pyran-4-one, 3-butyryl-2-hydroxy-6-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5580,O=C(O)C1CCC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,"InChI=1S/C12H16O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h5-8H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa1,3.5,,Conditions not stated,E3bg,Very uncertain,L22,,,"Cyclooctane-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5580,O=C(O)C1CCC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,"InChI=1S/C12H16O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h5-8H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa2,4.45,,Conditions not stated,E3bg,Very uncertain,L22,,,"Cyclooctane-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5580,O=C(O)C1CCC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,"InChI=1S/C12H16O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h5-8H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa3,5.2,,Conditions not stated,E3bg,Very uncertain,L22,,,"Cyclooctane-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5580,O=C(O)C1CCC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,"InChI=1S/C12H16O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h5-8H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa4,6.35,,Conditions not stated,E3bg,Very uncertain,L22,,,"Cyclooctane-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5581,CCCCc1cc(C)c(O)cc1C,"InChI=1S/C12H18O/c1-4-5-6-11-7-10(3)12(13)8-9(11)2/h7-8,13H,4-6H2,1-3H3",pKa1,10.74,20,,O5,Approximate,D30,,,"phenol, 4-butyl-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5582,Cc1cc(C)c(O)c(C(C)(C)C)c1,"InChI=1S/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H3",pKa1,12.04,20,,O5,Approximate,D30,,,"phenol, 2-tert-butyl-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5583,CC(C)c1cccc(C(C)C)c1O,"InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3",pKa1,11.1,20,,O5,Approximate,D30,,,"phenol, 2,6-diisopropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5584,CCCc1ccc(O)c(CCC)c1,"InChI=1S/C12H18O/c1-3-5-10-7-8-12(13)11(9-10)6-4-2/h7-9,13H,3-6H2,1-2H3",pKa1,10.91,20,,O5,Approximate,D30,,,"phenol, 2,4-dipropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5585,CCCc1cccc(CCC)c1O,"InChI=1S/C12H18O/c1-3-6-10-8-5-9-11(7-4-2)12(10)13/h5,8-9,13H,3-4,6-7H2,1-2H3",pKa1,11.25,20,,O5,Approximate,D30,,,"phenol, 2,6-dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5586,CCc1c(O)ccc(C(C)C)c1C,"InChI=1S/C12H18O/c1-5-10-9(4)11(8(2)3)6-7-12(10)13/h6-8,13H,5H2,1-4H3",pKa1,10.85,20,2% ethanol,O5,Approximate,D29,,,"phenol, 2-ethyl-4-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5587,CCc1cc(C(C)C)c(O)cc1C,"InChI=1S/C12H18O/c1-5-10-7-11(8(2)3)12(13)6-9(10)4/h6-8,13H,5H2,1-4H3",pKa1,10.01,20,2% ethanol,O5,Approximate,D29,,,"phenol, 4-ethyl-2-isopropyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5588,CCCCCCc1ccccc1O,"InChI=1S/C12H18O/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h6-7,9-10,13H,2-5,8H2,1H3",pKa1,10.66,20,Extrapolated value,,Uncertain,D30,,,"phenol, 2-hexyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5589,O=C(O)C1(OC2(C(=O)O)CCCC2)CCCC1,"InChI=1S/C12H18O5/c13-9(14)11(5-1-2-6-11)17-12(10(15)16)7-3-4-8-12/h1-8H2,(H,13,14)(H,15,16)",pKa1,3.3,20,C=0.005-0.01,"E3bg, R3c",Approximate,K47,,,Oxybis(1-cyclopentanecarboxylic acid),"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5589,O=C(O)C1(OC2(C(=O)O)CCCC2)CCCC1,"InChI=1S/C12H18O5/c13-9(14)11(5-1-2-6-11)17-12(10(15)16)7-3-4-8-12/h1-8H2,(H,13,14)(H,15,16)",pKa2,6,20,C=0.005-0.01,"E3bg, R3c",Approximate,K47,,,Oxybis(1-cyclopentanecarboxylic acid),"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5590b,CC(C)(C)C1CCC(C(=O)O)C(C(=O)O)C1,"InChI=1S/C12H20O4/c1-12(2,3)7-4-5-8(10(13)14)9(6-7)11(15)16/h7-9H,4-6H2,1-3H3,(H,13,14)(H,15,16)",pKa1,4.29,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cyclohexanedicarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5590b,CC(C)(C)C1CCC(C(=O)O)C(C(=O)O)C1,"InChI=1S/C12H20O4/c1-12(2,3)7-4-5-8(10(13)14)9(6-7)11(15)16/h7-9H,4-6H2,1-3H3,(H,13,14)(H,15,16)",pKa2,6.08,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cyclohexanedicarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5591,CC(C)(C)C(C(=O)O)C(C(=O)O)C(C)(C)C,"InChI=1S/C12H22O4/c1-11(2,3)7(9(13)14)8(10(15)16)12(4,5)6/h7-8H,1-6H3,(H,13,14)(H,15,16)",pKa1,2.2,25,racemic,E3bg,Approximate,G22,,,"butanedioic acid, 2,3-di-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5591,CC(C)(C)C(C(=O)O)C(C(=O)O)C(C)(C)C,"InChI=1S/C12H22O4/c1-11(2,3)7(9(13)14)8(10(15)16)12(4,5)6/h7-8H,1-6H3,(H,13,14)(H,15,16)",pKa2,10.25,25,racemic,E3bg,Approximate,G22,,,"butanedioic acid, 2,3-di-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5591,CC(C)(C)C(C(=O)O)C(C(=O)O)C(C)(C)C,"InChI=1S/C12H22O4/c1-11(2,3)7(9(13)14)8(10(15)16)12(4,5)6/h7-8H,1-6H3,(H,13,14)(H,15,16)",pKa1,2.77,25,racemic,E3bg,Approximate,G22,,,"butanedioic acid, 2,3-di-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O -serjeant5591,CC(C)(C)C(C(=O)O)C(C(=O)O)C(C)(C)C,"InChI=1S/C12H22O4/c1-11(2,3)7(9(13)14)8(10(15)16)12(4,5)6/h7-8H,1-6H3,(H,13,14)(H,15,16)",pKa2,10.92,25,racemic,E3bg,Approximate,G22,,,"butanedioic acid, 2,3-di-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O -serjeant5592,CCC(CC)(C(=O)O)C(CC)(CC)C(=O)O,"InChI=1S/C12H22O4/c1-5-11(6-2,9(13)14)12(7-3,8-4)10(15)16/h5-8H2,1-4H3,(H,13,14)(H,15,16)",pKa1,3.39,25,,E3bg,Approximate,G22,,,"butanedioic acid, tetraethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5592,CCC(CC)(C(=O)O)C(CC)(CC)C(=O)O,"InChI=1S/C12H22O4/c1-5-11(6-2,9(13)14)12(7-3,8-4)10(15)16/h5-8H2,1-4H3,(H,13,14)(H,15,16)",pKa2,8.06,25,,E3bg,Approximate,G22,,,"butanedioic acid, tetraethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5592,CCC(CC)(C(=O)O)C(CC)(CC)C(=O)O,"InChI=1S/C12H22O4/c1-5-11(6-2,9(13)14)12(7-3,8-4)10(15)16/h5-8H2,1-4H3,(H,13,14)(H,15,16)",pKa1,4.29,25,,E3bg,Approximate,G22,,,"butanedioic acid, tetraethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O -serjeant5592,CCC(CC)(C(=O)O)C(CC)(CC)C(=O)O,"InChI=1S/C12H22O4/c1-5-11(6-2,9(13)14)12(7-3,8-4)10(15)16/h5-8H2,1-4H3,(H,13,14)(H,15,16)",pKa2,8.5,25,,E3bg,Approximate,G22,,,"butanedioic acid, tetraethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O -serjeant5593,CCCCCCCCCCCC(=O)O,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",pKa1,5.3,20,Titration of Na-salt-below c.m.c,E3bg,Uncertain,N42,,,Dodecanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Lauric acid,serjeant,,A,, -serjeant5594,CC1(C)CCC(C2CCC(C)(C)N2)N1,"InChI=1S/C12H24N2/c1-11(2)7-5-9(13-11)10-6-8-12(3,4)14-10/h9-10,13-14H,5-8H2,1-4H3",pKaH2,6.95,,Conditions not stated,E3bg,Uncertain,B144,,,"2,2'-Bipyrrolidine, 5,5,5',5'-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5594,CC1(C)CCC(C2CCC(C)(C)N2)N1,"InChI=1S/C12H24N2/c1-11(2)7-5-9(13-11)10-6-8-12(3,4)14-10/h9-10,13-14H,5-8H2,1-4H3",pKaH1,10.3,,Conditions not stated,E3bg,Uncertain,B144,,,"2,2'-Bipyrrolidine, 5,5,5',5'-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5595,CC1(C)CC(C2CCC(C)(C)N2)CN1,"InChI=1S/C12H24N2/c1-11(2)6-5-10(14-11)9-7-12(3,4)13-8-9/h9-10,13-14H,5-8H2,1-4H3",pKa1,9.2,5,Conditions not stated,E3bg,Uncertain,B144,,,"2,3'-Bipyrrolidine, 5,5,5',5'-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5596,O=c1cnc2c(=O)[nH]c(=O)n(-c3ccccc3)c2[nH]1,"InChI=1S/C12H8N4O3/c17-8-6-13-9-10(14-8)16(12(19)15-11(9)18)7-4-2-1-3-5-7/h1-6H,(H,14,17)(H,15,18,19)",pKa1,2.95,20,C=0.001,E3bg,Approximate,P47,,,"pteridine-2,4,7(1H,3H,8H)-trione, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5596,O=c1cnc2c(=O)[nH]c(=O)n(-c3ccccc3)c2[nH]1,"InChI=1S/C12H8N4O3/c17-8-6-13-9-10(14-8)16(12(19)15-11(9)18)7-4-2-1-3-5-7/h1-6H,(H,14,17)(H,15,18,19)",pKa2,9.46,20,C=0.001,E3bg,Approximate,P47,,,"pteridine-2,4,7(1H,3H,8H)-trione, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5597,O=C(O)c1cc(=O)cc(-c2ccccc2)s1,"InChI=1S/C12H8O3S/c13-9-6-10(8-4-2-1-3-5-8)16-11(7-9)12(14)15/h1-7H,(H,14,15)",pKa1,2.59,25,,C1,Uncertain,S11,,,"4H-1-Thiapyran-2-carboxylic acid, 4-oxo-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5598,O=C(O)C(=O)C=S1SCC=C1c1ccccc1,"InChI=1S/C12H10O3S2/c13-10(12(14)15)8-17-11(6-7-16-17)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,14,15)",pKa1,2.75,25,,C1,Uncertain,S11,,,"propanoic acid, 2-oxo-3-(5-phenyl-1,2-dithiacyclopent-4-en-1-ylidene)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5599,O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1,"InChI=1S/C12H8N2O5/c15-12-10(8-4-2-1-3-5-8)6-9(13(16)17)7-11(12)14(18)19/h1-7,15H",pKa1,3.848,25,C=0.00002,O5a,Approximate,R30,,,"biphenyl-2-ol, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5600,Oc1cc(-c2ccccc2)ccc1Cl,"InChI=1S/C12H9ClO/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8,14H",pKa1,8.07,25,"C=0.0001-0.0002, I=0.1, 0.5% ethanol, mixed constant",O5,Approximate,S76,,,"biphenyl-3-ol, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,0.5% ethanol -serjeant5601,Oc1ccccc1-c1ccc(Br)cc1,"InChI=1S/C12H9BrO/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8,14H",pKa1,10.96,,,E,,D49,,,"biphenyl-2-ol, 4'-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5602,Oc1ccccc1-c1ccc(I)cc1,"InChI=1S/C12H9IO/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8,14H",pKa1,10.92,,,E,,D49,,,"biphenyl-2-ol, 4'-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5603,O=C1C=CC(=Nc2ccc(O)cc2)C=C1,"InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H",pKa1,8.1,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant5604,O=[N+]([O-])c1ccc(-c2ccccc2O)cc1,"InChI=1S/C12H9NO3/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(15)16/h1-8,14H",pKa1,10.42,,,E,,D49,,,"biphenyl-2-ol, 4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5605,O=[N+]([O-])c1ccc(-c2ccccc2)cc1O,"InChI=1S/C12H9NO3/c14-12-8-10(6-7-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H",pKa1,6.74,25,"C=0.00001-0.0001 I=0.1, mixed constant",O5,Approximate,H11,,,"biphenyl-3-ol, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5606,O=[N+]([O-])c1cc(-c2ccccc2)ccc1O,"InChI=1S/C12H9NO3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H",pKa1,6.73,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"biphenyl-4-ol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5607,O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])cn1,"InChI=1S/C12H9N3O4/c16-12(17)9-3-1-2-4-10(9)14-11-6-5-8(7-13-11)15(18)19/h1-7H,(H,13,14)(H,16,17)",pKa1(NH),15.46,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 2-(5-nitro-2-pyridyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5608,O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cn2)c1,"InChI=1S/C12H9N3O4/c16-12(17)8-2-1-3-9(6-8)14-11-5-4-10(7-13-11)15(18)19/h1-7H,(H,13,14)(H,16,17)",pKa2(NH),14.59,20,"C=0.001 In aq. NaOH, H_ scale",O7,,H6,,,"benzoic acid, 3-(5-nitro-2-pyridyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5609,O=C(O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1,"InChI=1S/C12H9N3O4/c16-12(17)8-1-3-9(4-2-8)14-11-6-5-10(7-13-11)15(18)19/h1-7H,(H,13,14)(H,16,17)",pKa2(NH),14.42,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 4-(5-nitro-2-pyridyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5612,Oc1ccccc1/N=N/c1ccccc1O,"InChI=1S/C12H10N2O2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16/h1-8,15-16H/b14-13+",pKa1,7.8,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"phenol, 2-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Azobenzene-2,2'-diol",serjeant,,A,, -serjeant5612,Oc1ccccc1/N=N/c1ccccc1O,"InChI=1S/C12H10N2O2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16/h1-8,15-16H/b14-13+",pKa2,11.5,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"phenol, 2-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Azobenzene-2,2'-diol",serjeant,,A,, -serjeant5613,O=C(c1cccnc1)N(O)c1ccccc1,"InChI=1S/C12H10N2O2/c15-12(10-5-4-8-13-9-10)14(16)11-6-2-1-3-7-11/h1-9,16H",pKa1,8,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,"3-Pyridinecarbohydroxamic acid, N-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5614,CC1(c2ccccc2)C(=O)NC(=O)C1C#N,"InChI=1S/C12H10N2O2/c1-12(8-5-3-2-4-6-8)9(7-13)10(15)14-11(12)16/h2-6,9H,1H3,(H,14,15,16)",pKa1,6.2,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F9, F27",,,"2,5-Pyrrolidinedione, 3-cyano-4-methyl-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant5615,O=c1[nH]c(=O)c2ncn(Cc3ccccc3)c2[nH]1,"InChI=1S/C12H10N4O2/c17-11-9-10(14-12(18)15-11)16(7-13-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,15,17,18)",pKa1,5.81,20,C=0.001,E3bg,Approximate,P53,,,"purine-2,6(1H,3H)-dione, 9-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5616,Oc1ccc(N=Nc2ccccc2O)c(O)c1,"InChI=1S/C12H10N2O3/c15-8-5-6-10(12(17)7-8)14-13-9-3-1-2-4-11(9)16/h1-7,15-17H",pKa1,6.6,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"1,3-Benzenediol, 4-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5616,Oc1ccc(N=Nc2ccccc2O)c(O)c1,"InChI=1S/C12H10N2O3/c15-8-5-6-10(12(17)7-8)14-13-9-3-1-2-4-11(9)16/h1-7,15-17H",pKa2,8.7,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"1,3-Benzenediol, 4-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5616,Oc1ccc(N=Nc2ccccc2O)c(O)c1,"InChI=1S/C12H10N2O3/c15-8-5-6-10(12(17)7-8)14-13-9-3-1-2-4-11(9)16/h1-7,15-17H",pKa3,12.2,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"1,3-Benzenediol, 4-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5617,Nc1ccc(-c2ccccc2O)cc1,"InChI=1S/C12H11NO/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8,14H,13H2",pKa1(OH),11.48,,,E,,D49,,,"biphenyl-2-ol, 4'-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5618,ON(N=Nc1ccccc1)c1ccccc1,"InChI=1S/C12H11N3O/c16-15(12-9-5-2-6-10-12)14-13-11-7-3-1-4-8-11/h1-10,16H",pKa1,11.41,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P91, P89",,,"triazen-3-ol, 1,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5618,ON(N=Nc1ccccc1)c1ccccc1,"InChI=1S/C12H11N3O/c16-15(12-9-5-2-6-10-12)14-13-11-7-3-1-4-8-11/h1-10,16H",pKa1,11.55,25,C=0.001 (Solutions unstable),O5,Uncertain,R13,,,"triazen-3-ol, 1,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5619,CC(=O)Nc1cc(O)cc2ccccc12,"InChI=1S/C12H11NO2/c1-8(14)13-12-7-10(15)6-9-4-2-3-5-11(9)12/h2-7,15H,1H3,(H,13,14)",pKa1,9.31,25,C=0.001,E3bg,Approximate,B155,,,"acetamide, N-(3-hydroxy-1-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5620,CC(=O)Nc1cc(O)c2ccccc2c1,"InChI=1S/C12H11NO2/c1-8(14)13-10-6-9-4-2-3-5-11(9)12(15)7-10/h2-7,15H,1H3,(H,13,14)",pKa1,8.87,25,C=0.001,E3bg,Approximate,B155,,,"acetamide, N-(4-hydroxy-2-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5621,Cc1ccnc(N=Nc2ccc(O)cc2O)c1,"InChI=1S/C12H11N3O2/c1-8-4-5-13-12(6-8)15-14-10-3-2-9(16)7-11(10)17/h2-7,16-17H,1H3",pKa1,11.38,not_stated,Mixed constant for ortho-OH,O5,Uncertain,B182,,,"1,3-Benzenediol, 4-(4-methyl-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5622,Cc1ccc(N=Nc2ccc(O)cc2O)nc1,"InChI=1S/C12H11N3O2/c1-8-2-5-12(13-7-8)15-14-10-4-3-9(16)6-11(10)17/h2-7,16-17H,1H3",pKa1,11.38,not_stated,Mixed constant for ortho-OH,O5,Uncertain,B182,,,"1,3-Benzenediol, 4-(5-methyl-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5623,O=P(O)(c1ccccc1)c1ccccc1,"InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14)",pKa1,1.72,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant",DIS,Uncertain,K55,,,Diphenylphosphinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20+2, -serjeant5623,O=P(O)(c1ccccc1)c1ccccc1,"InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14)",pKa1,2.32,not_stated,"C=0.005, I=0.025, mixed constant, 7% ethanol",E3bg,Uncertain,M57,,,Diphenylphosphinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,7% ethanol -serjeant5625,O=P(O)(Oc1ccccc1)c1ccccc1,"InChI=1S/C12H11O3P/c13-16(14,12-9-5-2-6-10-12)15-11-7-3-1-4-8-11/h1-10H,(H,13,14)",pKa1,0.68,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant",DIS,Uncertain,K55,,,Phenyl hydrogen phenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+2, -serjeant5626,CCOC(=O)c1c(-c2ccccc2)[nH]oc1=O,"InChI=1S/C12H11NO4/c1-2-16-11(14)9-10(13-17-12(9)15)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3",pKa1,1.86,25,"I=1(NaClO4), mixed constant",E3bg,Uncertain,D7,,,"Ethyl 2,5-dihydro-5-oxo-3-phenylisoxazole-4-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5627,O=C(O)C1CCNC1,"InChI=1S/C5H9NO2/c7-5(8)4-1-2-6-3-4/h4,6H,1-3H2,(H,7,8)",pKa1(COOH),3.02,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,3-Pyrrolidinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,4% ethanol -serjeant5627,O=C(O)C1CCNC1,"InChI=1S/C5H9NO2/c7-5(8)4-1-2-6-3-4/h4,6H,1-3H2,(H,7,8)",pKa1(NH),8.96,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,3-Pyrrolidinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed),4% ethanol -serjeant5628,Cc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1[N+](=O)[O-],"InChI=1S/C12H11N3O4/c1-8-10(15(18)19)11(16)14(12(17)13-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,17)",pKa1,6.47,23.5,,O5,Uncertain,B83,,,"pyrimidine-2,4(1H,3H)-dione, 3-benzyl-6-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5629,O=P(O)(Oc1ccccc1)Oc1ccccc1,"InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)",pKa1,0.26,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant",DIS,Uncertain,K56,,,Diphenyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20+2, -serjeant5630,O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O,"InChI=1S/C12H11NO9/c14-8-2-5(11(19)20)7(1-6(8)12(21)22)13(3-9(15)16)4-10(17)18/h1-2,14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH1,1.61,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,U8,,,"3-Azapentanedioic acid, 3-(2,5-dicarboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2,5-dicarboxy-4-hydroxyphenyl)",serjeant,,AH,, -serjeant5630,O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O,"InChI=1S/C12H11NO9/c14-8-2-5(11(19)20)7(1-6(8)12(21)22)13(3-9(15)16)4-10(17)18/h1-2,14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,2.2,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,U8,,,"3-Azapentanedioic acid, 3-(2,5-dicarboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2,5-dicarboxy-4-hydroxyphenyl)",serjeant,,A,25 (assumed), -serjeant5630,O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O,"InChI=1S/C12H11NO9/c14-8-2-5(11(19)20)7(1-6(8)12(21)22)13(3-9(15)16)4-10(17)18/h1-2,14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,3.18,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,U8,,,"3-Azapentanedioic acid, 3-(2,5-dicarboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2,5-dicarboxy-4-hydroxyphenyl)",serjeant,,A,25 (assumed), -serjeant5630,O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O,"InChI=1S/C12H11NO9/c14-8-2-5(11(19)20)7(1-6(8)12(21)22)13(3-9(15)16)4-10(17)18/h1-2,14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa3,8.61,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,U8,,,"3-Azapentanedioic acid, 3-(2,5-dicarboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2,5-dicarboxy-4-hydroxyphenyl)",serjeant,,A,25 (assumed), -serjeant5631,S=P(S)(c1ccccc1)c1ccccc1,"InChI=1S/C12H11PS2/c14-13(15,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,14,15)",pKa1,1.75,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,"K5, K6",,,Bis(phenyl)phosphinodithioic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol -serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.441,25,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, -serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.41,25,Conditions not stated,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, -serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.29,,Conditions not stated,E3bg,Uncertain,M68,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, -serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.3,,Conditions not stated,O5,Uncertain,B189,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, -serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.594,15,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, -serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.516,20,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, -serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.375,30,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, -serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.314,35,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, -serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.254,40,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, -serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.184,45,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, -serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.129,50,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, -serjeant5633,CC1(c2ccccc2)C(=O)NC(=O)C1C(N)=O,"InChI=1S/C12H12N2O3/c1-12(7-5-3-2-4-6-7)8(9(13)15)10(16)14-11(12)17/h2-6,8H,1H3,(H2,13,15)(H,14,16,17)",pKa1,7.69,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxamide, 4-methyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant5634,CCC1(c2ccc([N+](=O)[O-])cc2)CC(=O)NC1=O,"InChI=1S/C12H12N2O4/c1-2-12(7-10(15)13-11(12)16)8-3-5-9(6-4-8)14(17)18/h3-6H,2,7H2,1H3,(H,13,15,16)",pKa1,8.49,not_stated,4% ethanol,E3bg,Uncertain,F27,,,"2,5-Pyrrolidinedione, 3-ethyl-3-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant5636,CC1(Cc2ccccc2)CC(=O)NC1=O,"InChI=1S/C12H13NO2/c1-12(8-10(14)13-11(12)15)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14,15)",pKa1,9.3,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"2,5-Pyrrolidinedione, 3-benzyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant5637,CCC1(c2ccccc2)CC(=O)NC1=O,"InChI=1S/C12H13NO2/c1-2-12(8-10(14)13-11(12)15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,15)",pKa1,8.76,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"2,5-Pyrrolidinedione, 3-ethyl-3-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,4% ethanol -serjeant5638,CC(=O)C(C(C)=O)C(=O)Nc1ccccc1,"InChI=1S/C12H13NO3/c1-8(14)11(9(2)15)12(16)13-10-6-4-3-5-7-10/h3-7,11H,1-2H3,(H,13,16)",pKa1,6.81,22,"5% v/v ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"butanamide, 2-acetyl-3-oxo-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,v/v ethanol -serjeant5639b,C(C)(=O)NC1=CC=C(C=C1)[C@H]1[C@@H](C1)C(=O)O,"InChI=1S/C12H13NO3/c1-7(14)13-9-4-2-8(3-5-9)10-6-11(10)12(15)16/h2-5,10-11H,6H2,1H3,(H,13,14)(H,15,16)/t10-,11+/m0/s1",pKa1,4.57,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-(4-acetylaminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5640,O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,"InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)",pKa1,1.9,25,I=0.1(KNO3),E3bg,Uncertain,A62,,,"3-Azapentanedioic acid, 3-benzoylmethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzoylmethyl",serjeant,,A,, -serjeant5640,O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,"InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)",pKa2,7.89,25,I=0.1(KNO3),E3bg,Approximate,A62,,,"3-Azapentanedioic acid, 3-benzoylmethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzoylmethyl",serjeant,,A,25 (assumed), -serjeant5640,O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,"InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)",pKaH1,1.25,25,"C=0.005, I=0.1 (KCl)",E3bg,Uncertain,S66,,,"3-Azapentanedioic acid, 3-benzoylmethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzoylmethyl",serjeant,,AH,, -serjeant5640,O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,"InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)",pKa1,1.85,25,"C=0.005, I=0.1 (KCl)",E3bg,Uncertain,S66,,,"3-Azapentanedioic acid, 3-benzoylmethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzoylmethyl",serjeant,,A,, -serjeant5640,O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,"InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)",pKa2,8.02,25,"C=0.005, I=0.1 (KCl)",E3bg,Uncertain,S66,,,"3-Azapentanedioic acid, 3-benzoylmethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzoylmethyl",serjeant,,A,, -serjeant5641,O=C(O)CCC(NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)",pKaH1,3.49,20,C=0.01,E3bg,Uncertain,A16,,,"pentanedioic acid, 2-benzoylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5641,O=C(O)CCC(NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)",pKa1,4.99,20,C=0.01,E3bg,Uncertain,A16,,,"pentanedioic acid, 2-benzoylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5642,COc1ccccc1C1CN(O)C(=O)C1C(=O)O,"InChI=1S/C12H13NO5/c1-18-9-5-3-2-4-7(9)8-6-13(17)11(14)10(8)12(15)16/h2-5,8,10,17H,6H2,1H3,(H,15,16)",pKa1,2.5,,Conditions not stated,E3bg,Uncertain,B102,,,"3-Pyrrolidinecarboxylic acid, 1-hydroxy-4-(2-methoxyphenyl)-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5642,COc1ccccc1C1CN(O)C(=O)C1C(=O)O,"InChI=1S/C12H13NO5/c1-18-9-5-3-2-4-7(9)8-6-13(17)11(14)10(8)12(15)16/h2-5,8,10,17H,6H2,1H3,(H,15,16)",pKa2,7.2,,Conditions not stated,E3bg,Uncertain,B102,,,"3-Pyrrolidinecarboxylic acid, 1-hydroxy-4-(2-methoxyphenyl)-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5643,O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1,"InChI=1S/C12H13NO6/c14-9(15)6-13(7-10(16)17)11(12(18)19)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,14,15)(H,16,17)(H,18,19)",pKaH1,1.45,20,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,I13,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5643,O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1,"InChI=1S/C12H13NO6/c14-9(15)6-13(7-10(16)17)11(12(18)19)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,14,15)(H,16,17)(H,18,19)",pKa1,2.39,20,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Approximate,I13,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant5643,O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1,"InChI=1S/C12H13NO6/c14-9(15)6-13(7-10(16)17)11(12(18)19)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,14,15)(H,16,17)(H,18,19)",pKa2,9.26,20,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Approximate,I13,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant5644,CCC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C12H13NO6/c1-2-12(11(16)17,7-10(14)15)8-3-5-9(6-4-8)13(18)19/h3-6H,2,7H2,1H3,(H,14,15)(H,16,17)",pKa1,3.3,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-ethyl-2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5644,CCC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C12H13NO6/c1-2-12(11(16)17,7-10(14)15)8-3-5-9(6-4-8)13(18)19/h3-6H,2,7H2,1H3,(H,14,15)(H,16,17)",pKa2,5.92,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-ethyl-2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5645,COC(=O)C(C)(CC(=O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C12H13NO6/c1-12(7-10(14)15,11(16)19-2)8-3-5-9(6-4-8)13(17)18/h3-6H,7H2,1-2H3,(H,14,15)",pKa1,4.27,20,,E3bg,Approximate,F28,,,"butanoic acid, 3-methoxycarbonyl-3-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5646,COC(=O)CC(C)(C(=O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C12H13NO6/c1-12(11(15)16,7-10(14)19-2)8-3-5-9(6-4-8)13(17)18/h3-6H,7H2,1-2H3,(H,15,16)",pKa1,3.7,20,,E3bg,Approximate,F28,,,"butanoic acid, 4-methoxy-2-methyl-2-(4-nitrophenyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5647,CC(CC(=O)O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O,"InChI=1S/C12H13NO6/c1-12(11(16)17,7-10(14)15)6-8-2-4-9(5-3-8)13(18)19/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)",pKa1,4.01,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-methyl-2-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5647,CC(CC(=O)O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O,"InChI=1S/C12H13NO6/c1-12(11(16)17,7-10(14)15)6-8-2-4-9(5-3-8)13(18)19/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)",pKa2,6.13,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-methyl-2-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5648,CCc1cc2c(O)ccc(CC)c2s1,"InChI=1S/C12H14OS/c1-3-8-5-6-11(13)10-7-9(4-2)14-12(8)10/h5-7,13H,3-4H2,1-2H3",pKa1,9.56,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-4-ol, 2,7-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5649,CCc1ccc(O)c2sc(C)c(C)c12,"InChI=1S/C12H14OS/c1-4-9-5-6-10(13)12-11(9)7(2)8(3)14-12/h5-6,13H,4H2,1-3H3",pKa1,8.99,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-7-ol, 4-ethyl-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5650,Cc1cccc2[nH]cc(CC(N)C(=O)O)c12,"InChI=1S/C12H14N2O2/c1-7-3-2-4-10-11(7)8(6-14-10)5-9(13)12(15)16/h2-4,6,9,14H,5,13H2,1H3,(H,15,16)",pKa1(NH),16.9,25,"In aq. KOH, H_ scale",O7,Uncertain,Y3,,,"propanoic acid, 2-amino-3-(4-methylindol-3-yl) -","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,KOH -serjeant5651,COc1ccc2c(CC(N)C(=O)O)c[nH]c2c1,"InChI=1S/C12H14N2O3/c1-17-8-2-3-9-7(4-10(13)12(15)16)6-14-11(9)5-8/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)",pKa1(NH),16.7,25,"In aq. KOH, H_ scale",O7,Very uncertain,Y3,,,"propanoic acid, 2-amino-3-(6-methoxyindol-3-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,KOH -serjeant5652,Cn1c(=S)[nH]c2cc3c(cc21)CCCC3,"InChI=1S/C12H14N2S/c1-14-11-7-9-5-3-2-4-8(9)6-10(11)13-12(14)15/h6-7H,2-5H2,1H3,(H,13,15)",pKa1,10.78,20,C=0.000006 in 0.01M buffer,O5,Uncertain,B131,,,"1H-Naphtho[2,3-d]imidazole-2(3H)-thione, 5,6,7,8-tetrahydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5653,Oc1ccc(C2CCCCC2)cc1Cl,"InChI=1S/C12H15ClO/c13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9/h6-9,14H,1-5H2",pKa1,8.66,25,"C=0.0001-0.0002, I=0.1, mixed -constant",O5,Approximate,S76,,,"phenol, 2-chloro-4-cyclohexyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5654,CCC(C(C)=O)C(=O)Nc1ccccc1,"InChI=1S/C12H15NO2/c1-3-11(9(2)14)12(15)13-10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3,(H,13,15)",pKa1,12.93,22,"5% v/v ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"butanamide, 2-ethyl-3-oxo-N-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,v/v ethanol -serjeant5655,CCNc1nc(C)c2nc(C(=O)O)c(=O)n(CC)c2n1,"InChI=1S/C12H15N5O3/c1-4-13-12-14-6(3)7-9(16-12)17(5-2)10(18)8(15-7)11(19)20/h4-5H2,1-3H3,(H,19,20)(H,13,14,16)",pKa1,3.82,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 8-ethyl-2-ethylamino-7,8-dihydro-4-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5656,CCOC(=O)[C-](C(=O)OCC)[n+]1ccccc1,"InChI=1S/C12H15NO4/c1-3-16-11(14)10(12(15)17-4-2)13-8-6-5-7-9-13/h5-9H,3-4H2,1-2H3",pKa1,5.56,not_stated,,O5,Uncertain,N31,Values in mixed solvents are also given,,Bis(ethoxycarbonyl)pyridiniomethanide,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5657,O=C(O)CCCC(=O)NOCc1ccccc1,"InChI=1S/C12H15NO4/c14-11(7-4-8-12(15)16)13-17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)(H,15,16)",pKaH1,4.7,,Conditions not stated,E3bg,Uncertain,A50,,,"pentanoic acid, 5-benzyloxyamino-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5657,O=C(O)CCCC(=O)NOCc1ccccc1,"InChI=1S/C12H15NO4/c14-11(7-4-8-12(15)16)13-17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)(H,15,16)",pKa1,10.2,,Conditions not stated,E3bg,Uncertain,A50,,,"pentanoic acid, 5-benzyloxyamino-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5659,O=C(O)CN(CCOc1ccccc1)CC(=O)O,"InChI=1S/C12H15NO5/c14-11(15)8-13(9-12(16)17)6-7-18-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)(H,16,17)",pKa3,8.49,25,"C=0.005, I=0.1(KCl)",E3bg,Approximate,S66,,,"3-Azapentanedioic acid, 3-(2-phenoxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-phenoxyethyl)",serjeant,,A,, -serjeant5660,COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CN,"InChI=1S/C12H15N3O6/c1-21-12(18)8(14-11(17)6-13)4-7-2-3-10(16)9(5-7)15(19)20/h2-3,5,8,16H,4,6,13H2,1H3,(H,14,17)/t8-/m0/s1",pKa1(OH),7.5,not_stated,8M urea,O5,Uncertain,M42,,,Methyl 5-amino-2-(4-hydroxy-3-nitrobenzyl)-4-oxo-3-azapentanoate,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Glycyltyrosine methyl ester, 3-nitro",serjeant,,A,, -serjeant5661,CC(C)(C)c1ccc(SCC(=O)O)cc1,"InChI=1S/C12H16O2S/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)",pKa1,3.758,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-tert-butylphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, -serjeant5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",pKa1,8.37,25,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hexobarbital,serjeant,,A,, -serjeant5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",pKa1,8.34,25,Conditions not stated,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hexobarbital,serjeant,,A,, -serjeant5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",pKa1,8.3,,Conditions not stated,O5,Uncertain,B189,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hexobarbital,serjeant,,A,, -serjeant5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",pKa1,8.494,15,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hexobarbital,serjeant,,A,, -serjeant5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",pKa1,8.435,20,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hexobarbital,serjeant,,A,, -serjeant5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",pKa1,8.301,30,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hexobarbital,serjeant,,A,, -serjeant5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",pKa1,8.229,35,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hexobarbital,serjeant,,A,, -serjeant5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",pKa1,8.147,40,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hexobarbital,serjeant,,A,, -serjeant5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",pKa1,8.066,45,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hexobarbital,serjeant,,A,, -serjeant5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",pKa1,7.972,50,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hexobarbital,serjeant,,A,, -serjeant5663,CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)",pKa1,7.5,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5665,CC(C)(C)c1ccc(S(=O)CC(=O)O)cc1,"InChI=1S/C12H16O3S/c1-12(2,3)9-4-6-10(7-5-9)16(15)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)",pKa1,2.773,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-tert-butylphenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5666,CC(C)(C)c1ccc(S(=O)(=O)CC(=O)O)cc1,"InChI=1S/C12H16O4S/c1-12(2,3)9-4-6-10(7-5-9)17(15,16)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)",pKa1,2.598,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-tert-butylphenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5667,Cc1ncc(CO)c(C=N[C@H](C(=O)O)[C@@H](C)O)c1O,"InChI=1S/C12H16N2O5/c1-6-11(17)9(8(5-15)3-13-6)4-14-10(7(2)16)12(18)19/h3-4,7,10,15-17H,5H2,1-2H3,(H,18,19)/t7-,10+/m1/s1",pKa1,9.89,25,"C=0.0001, I=1.0(KCl)",O5,Approximate,M111,,,"butanoic acid, 3-hydroxy-2-(3-hydroxy-5-hydroxymethyl-2-methylpyridin-4-yl)methyleneamino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Pyridoxylidene-threonine,serjeant,,A,, -serjeant5671,CCNc1nc(C)c2c(n1)N(CC)C(O)=C(C(=O)O)N2,"InChI=1S/C12H17N5O3/c1-4-13-12-14-6(3)7-9(16-12)17(5-2)10(18)8(15-7)11(19)20/h15,18H,4-5H2,1-3H3,(H,19,20)(H,13,14,16)",pKa1,6.96,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 8-ethyl-2-ethylamino-5,8-dihydro-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5672,CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1",pKa1,4.5,22,,E3bg,Approximate,M53,,,"adenosine, N(6),N(6)-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5673,CC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C12H17N5O5/c1-7(18)14-4-10(19)15-5-11(20)17-9(12(21)22)2-8-3-13-6-16-8/h3,6,9H,2,4-5H2,1H3,(H,13,16)(H,14,18)(H,15,19)(H,17,20)(H,21,22)",pKaH1,3.08,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9-Triazaundecanoic acid, 2-(4-imidazolylmethyl)-4,7,10-trioxo-",['manual_inconsistent'],1,N-Acetylglycylglycyl-L-histidine,serjeant,,AH,, -serjeant5673,CC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C12H17N5O5/c1-7(18)14-4-10(19)15-5-11(20)17-9(12(21)22)2-8-3-13-6-16-8/h3,6,9H,2,4-5H2,1H3,(H,13,16)(H,14,18)(H,15,19)(H,17,20)(H,21,22)",pKa1,7.18,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9-Triazaundecanoic acid, 2-(4-imidazolylmethyl)-4,7,10-trioxo-",['manual_inconsistent'],1,N-Acetylglycylglycyl-L-histidine,serjeant,,A,, -serjeant5674,CC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)O,"InChI=1S/C12H17N5O5/c1-7(18)14-4-10(19)17-9(2-8-3-13-6-16-8)12(22)15-5-11(20)21/h3,6,9H,2,4-5H2,1H3,(H,13,16)(H,14,18)(H,15,22)(H,17,19)(H,20,21)",pKaH1,3.25,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9-Triazaundecanoic acid, 5-(4-imidazolylmethyl)-4,7,10-trioxo-",['manual_inconsistent'],1,Acetylglycyl-L-histidylglycine,serjeant,,AH,, -serjeant5674,CC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)O,"InChI=1S/C12H17N5O5/c1-7(18)14-4-10(19)17-9(2-8-3-13-6-16-8)12(22)15-5-11(20)21/h3,6,9H,2,4-5H2,1H3,(H,13,16)(H,14,18)(H,15,22)(H,17,19)(H,20,21)",pKa1,6.86,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9-Triazaundecanoic acid, 5-(4-imidazolylmethyl)-4,7,10-trioxo-",['manual_inconsistent'],1,Acetylglycyl-L-histidylglycine,serjeant,,A,, -serjeant5675,C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O,"InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)",pKa1,8.08,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-allyl-5-(1-methylbutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5676,C=C(C)CC1(CC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C12H18N2O3/c1-7(2)5-12(6-8(3)4)9(15)13-11(17)14-10(12)16/h8H,1,5-6H2,2-4H3,(H2,13,14,15,16,17)",pKa1,7.79,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-isobutyl-5-(2-methylallyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5677,NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C12H18N6O5/c13-2-9(19)15-4-10(20)16-5-11(21)18-8(12(22)23)1-7-3-14-6-17-7/h3,6,8H,1-2,4-5,13H2,(H,14,17)(H,15,19)(H,16,20)(H,18,21)(H,22,23)",pKaH2,3.02,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9-Triazaundecanoic acid, 11-amino-2-(4-imidazolylmethyl)-4,7,10-trioxo-",['manual_inconsistent'],1,Glycylglycylglycyl-L-histidine,serjeant,,AH,, -serjeant5677,NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C12H18N6O5/c13-2-9(19)15-4-10(20)16-5-11(21)18-8(12(22)23)1-7-3-14-6-17-7/h3,6,8H,1-2,4-5,13H2,(H,14,17)(H,15,19)(H,16,20)(H,18,21)(H,22,23)",pKaH1,6.85,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9-Triazaundecanoic acid, 11-amino-2-(4-imidazolylmethyl)-4,7,10-trioxo-",['manual_inconsistent'],1,Glycylglycylglycyl-L-histidine,serjeant,,AH,, -serjeant5677,NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C12H18N6O5/c13-2-9(19)15-4-10(20)16-5-11(21)18-8(12(22)23)1-7-3-14-6-17-7/h3,6,8H,1-2,4-5,13H2,(H,14,17)(H,15,19)(H,16,20)(H,18,21)(H,22,23)",pKa1,8.11,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9-Triazaundecanoic acid, 11-amino-2-(4-imidazolylmethyl)-4,7,10-trioxo-",['manual_inconsistent'],1,Glycylglycylglycyl-L-histidine,serjeant,,A,, -serjeant5679,CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C,"InChI=1S/C12H19N3O4/c1-3-13-11-7(2)5-15(12(18)14-11)10-4-8(17)9(6-16)19-10/h5,8-10,16-17H,3-4,6H2,1-2H3,(H,13,14,18)/t8-,9+,10+/m0/s1",pKaH1,4.05,20,,O5,Uncertain,K65,,,"cytidine, 2'-deoxy-N(4)-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5679,CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C,"InChI=1S/C12H19N3O4/c1-3-13-11-7(2)5-15(12(18)14-11)10-4-8(17)9(6-16)19-10/h5,8-10,16-17H,3-4,6H2,1-2H3,(H,13,14,18)/t8-,9+,10+/m0/s1",pKa1,13,20,,O5,Uncertain,K65,,,"cytidine, 2'-deoxy-N(4)-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5680,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N(C)C,"InChI=1S/C12H19N3O4/c1-7-5-15(12(18)13-11(7)14(2)3)10-4-8(17)9(6-16)19-10/h5,8-10,16-17H,4,6H2,1-3H3/t8-,9+,10+/m0/s1",pKaH1,3.92,20,,O5,Uncertain,K65,,,"cytidine, 2'-deoxy-N(4),N(4),5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5680,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N(C)C,"InChI=1S/C12H19N3O4/c1-7-5-15(12(18)13-11(7)14(2)3)10-4-8(17)9(6-16)19-10/h5,8-10,16-17H,4,6H2,1-3H3/t8-,9+,10+/m0/s1",pKa1,13,20,,O5,Uncertain,K65,,,"cytidine, 2'-deoxy-N(4),N(4),5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5684,CCC(C)c1cnc(CC(C)C)c(=O)n1O,"InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3",pKa1,5.5,,Conditions not stated,E3bg,Uncertain,D59,,,"pyrazin-2(1H)-one, 6-sec-butyl-1-hydroxy-3-isobutyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Aspergillic acid,serjeant,,A,, -serjeant5685,CCC(C)(O)c1cnc(CC(C)C)c(=O)n1O,"InChI=1S/C12H20N2O3/c1-5-12(4,16)10-7-13-9(6-8(2)3)11(15)14(10)17/h7-8,16-17H,5-6H2,1-4H3",pKa1,4.9,,Conditions not stated,E3bg,Uncertain,D59,,,"pyrazin-2(1H)-one, 1-hydroxy-6-(1-hydroxy-1-methylpropyl)-3-isobutyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Aspergillic acid, hydroxy",serjeant,,A,, -serjeant5686,CCC1(C(C)CC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C12H20N2O3/c1-5-12(8(4)6-7(2)3)9(15)13-11(17)14-10(12)16/h7-8H,5-6H2,1-4H3,(H2,13,14,15,16,17)",pKa1,8.14,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)trione, 5-(1,3-dimethylbutyl)-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5687,CCCCCCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C12H20N2O3/c1-3-5-6-7-8-12(4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)",pKa1,7.79,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-hexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH2,1.9,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,AH,, -serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH1,2.45,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,AH,, -serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,9.05,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,10.66,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH2,2.4,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,Values in other inert salt solutions are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,AH,, -serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH1,2.4,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,Values in other inert salt solutions are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,AH,, -serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,8.96,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,Values in other inert salt solutions are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,10.35,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,Values in other inert salt solutions are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH2,1.9,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,AH,, -serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH1,2.66,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,AH,20 (assumed), -serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,9.07,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,10.45,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant5691,O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH2,1.8,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S50,,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid",serjeant,,AH,, -serjeant5691,O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH1,2.76,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid",serjeant,,AH,20 (assumed), -serjeant5691,O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,8.84,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid",serjeant,,A,20 (assumed), -serjeant5691,O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,9.47,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid",serjeant,,A,20 (assumed), -serjeant5691,O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,8.84,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid",serjeant,,A,20 (assumed), -serjeant5691,O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,9.47,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid",serjeant,,A,20 (assumed), -serjeant5691,O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH2,2.4,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid",serjeant,,AH,, -serjeant5691,O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH1,2.5,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid",serjeant,,AH,, -serjeant5691,O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,8.67,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid",serjeant,,A,20 (assumed), -serjeant5691,O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,9.16,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid",serjeant,,A,20 (assumed), -serjeant5692,O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O10/c15-7(1-13(3-9(17)18)4-10(19)20)8(16)2-14(5-11(21)22)6-12(23)24/h7-8,15-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.2,20,I=0.1(KNO3),"E3bg, R3g",Uncertain,D74,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid",serjeant,,AH,ca. 20, -serjeant5692,O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O10/c15-7(1-13(3-9(17)18)4-10(19)20)8(16)2-14(5-11(21)22)6-12(23)24/h7-8,15-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,3.18,20,I=0.1(KNO3),"E3bg, R3g",Uncertain,D74,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid",serjeant,,AH,ca. 20, -serjeant5692,O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O10/c15-7(1-13(3-9(17)18)4-10(19)20)8(16)2-14(5-11(21)22)6-12(23)24/h7-8,15-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,7.52,20,I=0.1(KNO3),"E3bg, R3g",Uncertain,D74,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid",serjeant,,A,ca. 20, -serjeant5692,O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O10/c15-7(1-13(3-9(17)18)4-10(19)20)8(16)2-14(5-11(21)22)6-12(23)24/h7-8,15-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,9.26,20,I=0.1(KNO3),"E3bg, R3g",Uncertain,D74,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid",serjeant,,A,ca. 20, -serjeant5692,O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O10/c15-7(1-13(3-9(17)18)4-10(19)20)8(16)2-14(5-11(21)22)6-12(23)24/h7-8,15-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa3,11.24,20,I=0.1(KNO3),"E3bg, R3g",Uncertain,D74,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid",serjeant,,A,ca. 20, -serjeant5692,O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O10/c15-7(1-13(3-9(17)18)4-10(19)20)8(16)2-14(5-11(21)22)6-12(23)24/h7-8,15-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa4,11.79,20,I=0.1(KNO3),"E3bg, R3g",Uncertain,D74,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid",serjeant,,A,ca. 20, -serjeant5693,CCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H22N2O6/c1-2-3-4-13(7-10(15)16)5-6-14(8-11(17)18)9-12(19)20/h2-9H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKaH1,1.8,24.2,C=0.002,E3bg,Uncertain,B149,,,"3,6-Diazaoctanedioic acid, 3-butyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,N-Butyl(ethylenedinitrilo)triacetic acid),serjeant,,AH,, -serjeant5693,CCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H22N2O6/c1-2-3-4-13(7-10(15)16)5-6-14(8-11(17)18)9-12(19)20/h2-9H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,6.64,24.2,C=0.002,E3bg,Approximate,B149,,,"3,6-Diazaoctanedioic acid, 3-butyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,N-Butyl(ethylenedinitrilo)triacetic acid),serjeant,,A,24.2 (assumed), -serjeant5693,CCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H22N2O6/c1-2-3-4-13(7-10(15)16)5-6-14(8-11(17)18)9-12(19)20/h2-9H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,10.04,24.2,C=0.002,E3bg,Approximate,B149,,,"3,6-Diazaoctanedioic acid, 3-butyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,N-Butyl(ethylenedinitrilo)triacetic acid),serjeant,,A,24.2 (assumed), -serjeant5694,O=C1C(Br)=CC(=Nc2cc(Br)c(O)c(Br)c2)C=C1Br,"InChI=1S/C12H5Br4NO2/c13-7-1-5(2-8(14)11(7)18)17-6-3-9(15)12(19)10(16)4-6/h1-4,18H",pKa1,6.1,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(3,5-dibromo-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant5695,O=C1C(Cl)=CC(=Nc2ccc(O)c(Cl)c2)C=C1Cl,"InChI=1S/C12H6Cl3NO2/c13-8-3-6(1-2-11(8)17)16-7-4-9(14)12(18)10(15)5-7/h1-5,17H",pKa1,5.7,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(3-chloro-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant5696,O=C1C(Br)=CC(=Nc2ccc(O)c(Br)c2)C=C1Br,"InChI=1S/C12H6Br3NO2/c13-8-3-6(1-2-11(8)17)16-7-4-9(14)12(18)10(15)5-7/h1-5,17H",pKa1,5.4,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(3-bromo-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant5697,O=C1C=CC(=Nc2c(Cl)cc(O)cc2Cl)C=C1,"InChI=1S/C12H7Cl2NO2/c13-10-5-9(17)6-11(14)12(10)15-7-1-3-8(16)4-2-7/h1-6,17H",pKa1,5.9,26,"I=0.1, mixed constant",O5,Approximate,A76,,,"2,5-Cyclohexadien-1-one, 4-(2,6-dichloro-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5698,O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1,"InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H",pKa1,5.8,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant5699,O=C1C=CC(=Nc2cc(Br)c(O)c(Br)c2)C=C1,"InChI=1S/C12H7Br2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H",pKa1,5.8,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant5700,Clc1ccc(Nc2c(Cl)cccc2Cl)c(Cl)c1,"InChI=1S/C12H7Cl4N/c13-7-4-5-11(10(16)6-7)17-12-8(14)2-1-3-9(12)15/h1-6,17H",pK(NH),12.53,20,"C=0.001. In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"diphenylamine, 2,4-dichloro-2',6'-dinitro-",['manual_no_smiles'],1,,serjeant,,other,, -serjeant5701,O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2S(=O)(=O)O)c([N+](=O)[O-])c1,"InChI=1S/C12H8N4O9S/c17-14(18)7-5-9(15(19)20)12(10(6-7)16(21)22)13-8-3-1-2-4-11(8)26(23,24)25/h1-6,13H,(H,23,24,25)",pKa2(NH),11.97,20,"C=0.001. In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 2-(2,4,6-trinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5702,O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccc(S(=O)(=O)O)c2)c([N+](=O)[O-])c1,"InChI=1S/C12H8N4O9S/c17-14(18)8-5-10(15(19)20)12(11(6-8)16(21)22)13-7-2-1-3-9(4-7)26(23,24)25/h1-6,13H,(H,23,24,25)",pKa2(NH),10.28,20,"C=0.001. In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 3-(2,4,6-trinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5703,O=C1NC(=S)SC1=C/C=C/c1ccccc1,"InChI=1S/C12H9NOS2/c14-11-10(16-12(15)13-11)8-4-7-9-5-2-1-3-6-9/h1-8H,(H,13,14,15)/b7-4+,10-8?",pKa1,7.68,20,I=0.1(NaClO4),DIS,Uncertain,N17,,,"thiazolidin-4-one, 5-cinnamylidene-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5704,O=C(CC(=O)c1ccc[se]1)c1ccccn1,"InChI=1S/C12H9NO2Se/c14-10(9-4-1-2-6-13-9)8-11(15)12-5-3-7-16-12/h1-7H,8H2",pKa1,8.55,25,I=0.1(NaClO4),,,E7,,,"1,3-Propanedione, 1-(2-pyridyl)-3-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,room temp, -serjeant5705,O=P(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"InChI=1S/C12H9Cl2O2P/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,(H,15,16)",pKa1,1.68,not_stated,"C=0.005, I=0.025, mixed constant -7% ethanol",E3bg,Uncertain,M57,,,Bis(4-chlorophenyl)phosphinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,"constant -7% ethanol" -serjeant5706,O=P(O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1,"InChI=1S/C12H9Cl2O4P/c13-9-1-5-11(6-2-9)17-19(15,16)18-12-7-3-10(14)4-8-12/h1-8H,(H,15,16)",pKa1,0.2,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4) -concentration constant",DIS,Uncertain,K56,,,Bis(4-chlorophenyl) hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20+2, -serjeant5707,O=[N+]([O-])c1ccc(Nc2cccc(S(=O)(=O)O)c2)c([N+](=O)[O-])c1,"InChI=1S/C12H9N3O7S/c16-14(17)9-4-5-11(12(7-9)15(18)19)13-8-2-1-3-10(6-8)23(20,21)22/h1-7,13H,(H,20,21,22)",pKa1(NH),14.05,20,C=0.001. In aq. H_ scale,O7,Uncertain,H6,,,"benzenesulfonic acid, 3-(2,4-dinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5708,O=[N+]([O-])c1ccc(Nc2ccc(S(=O)(=O)O)cc2)c([N+](=O)[O-])c1,"InChI=1S/C12H9N3O7S/c16-14(17)9-3-6-11(12(7-9)15(18)19)13-8-1-4-10(5-2-8)23(20,21)22/h1-7,13H,(H,20,21,22)",pKa2(NH),13.92,20,"C=0.001. In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 4-(2,4-dinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5709,S=P(S)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"InChI=1S/C12H9Cl2PS2/c13-9-1-5-11(6-2-9)15(16,17)12-7-3-10(14)4-8-12/h1-8H,(H,16,17)",pKa1,1.79,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,"K5, K6",,,Bis(4-chlorophenyl)phosphinodithioic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol -serjeant5710,ON(N=Nc1ccccc1Cl)c1ccccc1,"InChI=1S/C12H10ClN3O/c13-11-8-4-5-9-12(11)14-15-16(17)10-6-2-1-3-7-10/h1-9,17H",pKa1,10.52,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"triazen-3-ol, 1-(2-chlorophenyl)-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5711,ON(N=Nc1ccc(Cl)cc1)c1ccccc1,"InChI=1S/C12H10ClN3O/c13-10-6-8-11(9-7-10)14-15-16(17)12-4-2-1-3-5-12/h1-9,17H",pKa1,10.72,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"triazen-3-ol, 1-(4-chlorophenyl)-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5712,ON(N=Nc1ccccc1)c1ccc(Cl)cc1,"InChI=1S/C12H10ClN3O/c13-10-6-8-12(9-7-10)16(17)15-14-11-4-2-1-3-5-11/h1-9,17H",pKa1,10.65,25,"C=0.00004, I=0.1(KCl), mixed constant",O1,Approximate,"P89, P91",,,"triazen-3-ol, 3-(4-chlorophenyl)-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5713,ON(N=Nc1ccc(Br)cc1)c1ccccc1,"InChI=1S/C12H10BrN3O/c13-10-6-8-11(9-7-10)14-15-16(17)12-4-2-1-3-5-12/h1-9,17H",pKa1,10.86,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"triazen-3-ol, 1-(4-bromophenyl)-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5714,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccc2)c1,"InChI=1S/C12H10N2O4S/c15-14(16)11-7-4-8-12(9-11)19(17,18)13-10-5-2-1-3-6-10/h1-9,13H",pKa1,7.5,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, 3-nitro-N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5715,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1,"InChI=1S/C12H10N2O4S/c15-14(16)11-6-8-12(9-7-11)19(17,18)13-10-4-2-1-3-5-10/h1-9,13H",pKa1,7.42,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, 4-nitro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5716,O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1,"InChI=1S/C12H10N2O4S/c15-14(16)11-6-4-5-10(9-11)13-19(17,18)12-7-2-1-3-8-12/h1-9,13H",pKa1,6.94,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, N-(3-nitrophenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5717,O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1,"InChI=1S/C12H10N2O4S/c15-14(16)11-8-6-10(7-9-11)13-19(17,18)12-4-2-1-3-5-12/h1-9,13H",pKa1,6.2,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, N-(4-nitrophenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5718,O=S(=O)(O)c1ccc(O)c(N=Nc2ccccc2)c1,"InChI=1S/C12H10N2O4S/c15-12-7-6-10(19(16,17)18)8-11(12)14-13-9-4-2-1-3-5-9/h1-8,15H,(H,16,17,18)",pKa1,7.53,not_stated,"C=0.00005, mixed constant",O5,Uncertain,M20,,,"benzenesulfonic acid, 4-hydroxy-3-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5719,O=[N+]([O-])c1ccc(P(=O)(O)Oc2ccccc2)cc1,"InChI=1S/C12H10NO5P/c14-13(15)10-6-8-12(9-7-10)19(16,17)18-11-4-2-1-3-5-11/h1-9H,(H,16,17)",pKa1,2.5,not_stated,Mixed constant,E3d,Very uncertain,B175,,,Phenyl hydrogen p-nitrophenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5720,O=[N+]([O-])c1ccc(Nc2ccccc2)c(S(=O)(=O)O)c1,"InChI=1S/C12H10N2O5S/c15-14(16)10-6-7-11(12(8-10)20(17,18)19)13-9-4-2-1-3-5-9/h1-8,13H,(H,17,18,19)",pKa1(NH),15.74,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 2-anilino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5721,O=S(=O)(O)c1ccc(N=Nc2ccc(O)c(O)c2)cc1,"InChI=1S/C12H10N2O5S/c15-11-6-3-9(7-12(11)16)14-13-8-1-4-10(5-2-8)20(17,18)19/h1-7,15-16H,(H,17,18,19)",pKa2,7.62,20,"C=0.00002, I=0.1",O5,Uncertain,N27,,,"benzenesulfonic acid, 4-(3,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+0.5, -serjeant5721,O=S(=O)(O)c1ccc(N=Nc2ccc(O)c(O)c2)cc1,"InChI=1S/C12H10N2O5S/c15-11-6-3-9(7-12(11)16)14-13-8-1-4-10(5-2-8)20(17,18)19/h1-7,15-16H,(H,17,18,19)",pKa3,12.62,20,"C=0.00002, I=0.1",O5,Uncertain,N27,,,"benzenesulfonic acid, 4-(3,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+0.5, -serjeant5722,O=[N+]([O-])c1ccc(Nc2ccccc2S(=O)(=O)O)cc1,"InChI=1S/C12H10N2O5S/c15-14(16)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)20(17,18)19/h1-8,13H,(H,17,18,19)",pKa1(NH),15.59,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 2-(4-nitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5723,O=[N+]([O-])c1ccc(Nc2ccc(S(=O)(=O)O)cc2)cc1,"InChI=1S/C12H10N2O5S/c15-14(16)11-5-1-9(2-6-11)13-10-3-7-12(8-4-10)20(17,18)19/h1-8,13H,(H,17,18,19)",pKa1(NH),15.43,20,"C=0.001. In aq. NaOH, H_ scale",O7,,H6,,,"benzenesulfonic acid, 4-(4-nitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5724,O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)cc2O)c1,"InChI=1S/C12H10N2O6S/c15-7-1-3-9(12(17)5-7)13-14-10-6-8(21(18,19)20)2-4-11(10)16/h1-6,15-17H,(H,18,19,20)",pKa1,0.1,not_stated,"C=0.00001, I=1(KCl), mixed constant",O5,Uncertain,F24,,,"benzenesulfonic acid, 4-hydroxy-3-(2,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5724,O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)cc2O)c1,"InChI=1S/C12H10N2O6S/c15-7-1-3-9(12(17)5-7)13-14-10-6-8(21(18,19)20)2-4-11(10)16/h1-6,15-17H,(H,18,19,20)",pKa2,6.14,not_stated,"C=0.00001, mixed constants",O5,Uncertain,F24,,,"benzenesulfonic acid, 4-hydroxy-3-(2,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5724,O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)cc2O)c1,"InChI=1S/C12H10N2O6S/c15-7-1-3-9(12(17)5-7)13-14-10-6-8(21(18,19)20)2-4-11(10)16/h1-6,15-17H,(H,18,19,20)",pKa3,7.72,not_stated,"C=0.00001, mixed constants",O5,Uncertain,F24,,,"benzenesulfonic acid, 4-hydroxy-3-(2,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5725,Nc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1,"InChI=1S/C12H10N4O6S/c13-8-1-3-12(4-2-8)23(21,22)14-9-5-10(15(17)18)7-11(6-9)16(19)20/h1-7,14H,13H2",pKa1(NH),6.19,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N-(3,5-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,27+2, -serjeant5726,O=C(CS)Nc1ccc2ccccc2c1,"InChI=1S/C12H11NOS/c14-12(8-15)13-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,15H,8H2,(H,13,14)",pKa1,8.52,,,SOL,,U13,,,"acetamide, 2-mercapto-N-(2-naphthyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Thionalide,serjeant,,A,, -serjeant5726,O=C(CS)Nc1ccc2ccccc2c1,"InChI=1S/C12H11NOS/c14-12(8-15)13-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,15H,8H2,(H,13,14)",pKa1,8.39,,,SOL,,Y4,,,"acetamide, 2-mercapto-N-(2-naphthyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Thionalide,serjeant,,A,, -serjeant5726,O=C(CS)Nc1ccc2ccccc2c1,"InChI=1S/C12H11NOS/c14-12(8-15)13-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,15H,8H2,(H,13,14)",pKa1,8.21,,,,,P64,,,"acetamide, 2-mercapto-N-(2-naphthyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Thionalide,serjeant,,A,, -serjeant5727,OP(=S)(c1ccccc1)c1ccccc1,"InChI=1S/C12H11OPS/c13-14(15,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,15)",pKa1,1.88,20,"C=0.005, 7% ethanol 82% thione tautomer",E3bg,Very uncertain,K6,,,Diphenylphosphinothioic O-acid,['manual_no_smiles'],1,,serjeant,,A,,7% ethanol -serjeant5728,O=S(=O)(Nc1ccccc1)c1ccccc1,"InChI=1S/C12H11NO2S/c14-16(15,12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10,13H",pKa1,8.31,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5729,S=P(S)(Oc1ccccc1)Oc1ccccc1,"InChI=1S/C12H11O2PS2/c16-15(17,13-11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,16,17)",pKa1,1.81,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,"K6, K5",,,"O,O-Diphenyl hydrogen phosphorodithioate","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,7% ethanol -serjeant5730,O=P(S)(Oc1ccccc1)Oc1ccccc1,"InChI=1S/C12H11O3PS/c13-16(17,14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H,13,17)",pKa1,1.5,20,"C=0.005, 7% ethanol -80% thiol tautomer",E3bg,Very uncertain,K6,,,"O,O-Diphenyl S-hydrogen phosphorothioate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,"7% ethanol -80%" -serjeant5731,O=P(O)(O)c1ccc(N=Nc2ccc(O)cc2)cc1,"InChI=1S/C12H11N2O4P/c15-11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)19(16,17)18/h1-8,15H,(H2,16,17,18)",pKa1,6.4,,Conditions not stated,O5,Uncertain,K60,,,"phenylphosphonic acid, 4-(4-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5732,O=[As](O)(O)c1ccc(N=Nc2ccc(O)cc2)cc1,"InChI=1S/C12H11AsN2O4/c16-12-7-5-11(6-8-12)15-14-10-3-1-9(2-4-10)13(17,18)19/h1-8,16H,(H2,17,18,19)",pKa1,7.9,,Conditions not stated,O5,Uncertain,K60,,,"benzenearsonic acid, 4-(4-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5734,Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C12H11N3O4S/c13-9-1-7-12(8-2-9)20(18,19)14-10-3-5-11(6-4-10)15(16)17/h1-8,14H,13H2",pKa1(NH),6.97,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N-(4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,27+2, -serjeant5735,O=S(=O)(O)c1ccc(N=NN(O)c2ccccc2)cc1,"InChI=1S/C12H11N3O4S/c16-15(11-4-2-1-3-5-11)14-13-10-6-8-12(9-7-10)20(17,18)19/h1-9,16H,(H,17,18,19)",pKa1(OH),9.99,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P91, P89",,,"triazen-3-ol, 3-phenyl-1-(4-sulfophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5736,CN(C)c1ccc(C=C2SC(=S)NC2=O)cc1,"InChI=1S/C12H12N2OS2/c1-14(2)9-5-3-8(4-6-9)7-10-11(15)13-12(16)17-10/h3-7H,1-2H3,(H,13,15,16)",pKa1,8.2,20,I=0.1(NaClO4),DIS,Uncertain,N17,,,"thiazolidin-4-one, 5-(4-dimethylaminobenzylidene)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5737,Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,"InChI=1S/C12H12N2O2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h1-9,14H,13H2",pKa1(NH),8.89,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, 4-amino-N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5737,Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,"InChI=1S/C12H12N2O2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h1-9,14H,13H2",pKa1,8.07,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5738,Nc1ccc(NS(=O)(=O)c2ccccc2)cc1,"InChI=1S/C12H12N2O2S/c13-10-6-8-11(9-7-10)14-17(15,16)12-4-2-1-3-5-12/h1-9,14H,13H2",pKa1,9.05,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, N-(4-aminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5739,CCC1(c2ccccc2)C(=O)NC(=S)NC1=O,"InChI=1S/C12H12N2O2S/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,6.3,,Conditions not stated,E3bg,Uncertain,M68,,,"pyrimidin-4,6(1H,5H)-dione, 5-ethyl-2,3-dihydro-5-phenyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5740,CCC1(c2ccccc2)C(=O)NC(=[Se])NC1=O,"InChI=1S/C12H12N2O2Se/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,6.02,,Conditions not stated,E3bg,Uncertain,M68,,,"pyrimidine-4,6(1H,5H)-dione, 5-ethyl-2,3-dihydro-5-phenyl-2-selenoxo-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5741,Nc1ccc(P(=O)(O)Oc2ccccc2)cc1,"InChI=1S/C12H12NO3P/c13-10-6-8-12(9-7-10)17(14,15)16-11-4-2-1-3-5-11/h1-9H,13H2,(H,14,15)",pKa1,4,not_stated,Mixed constant,E3d,Very uncertain,B175,,,Phenyl hydrogen 4-aminophenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5743,Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1,"InChI=1S/C12H13N3O4S2/c13-9-4-6-11(7-5-9)21(18,19)15-10-2-1-3-12(8-10)20(14,16)17/h1-8,15H,13H2,(H2,14,16,17)",pKa1(NH),7.81,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(3-aminosulfonylphenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,27+2, -serjeant5744,Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,"InChI=1S/C12H13N3O4S2/c13-9-1-5-12(6-2-9)21(18,19)15-10-3-7-11(8-4-10)20(14,16)17/h1-8,15H,13H2,(H2,14,16,17)",pKa1(NH),7.45,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(4-aminosulfonylphenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,27+2, -serjeant5745,O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1,"InChI=1S/C12H13BrN2O5/c13-8-1-3-9(4-2-8)14-10(16)5-15(6-11(17)18)7-12(19)20/h1-4H,5-7H2,(H,14,16)(H,17,18)(H,19,20)",pKaH1,1.6,25,"C=0.005, I=0.1(KCl)",E3bg,Uncertain,S66,,,"3-Azapentanedioic acid, 3-(4-bromophenylcarbamoyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5745,O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1,"InChI=1S/C12H13BrN2O5/c13-8-1-3-9(4-2-8)14-10(16)5-15(6-11(17)18)7-12(19)20/h1-4H,5-7H2,(H,14,16)(H,17,18)(H,19,20)",pKa1,2.2,25,"C=0.005, I=0.1(KCl)",E3bg,Uncertain,S66,,,"3-Azapentanedioic acid, 3-(4-bromophenylcarbamoyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5745,O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1,"InChI=1S/C12H13BrN2O5/c13-8-1-3-9(4-2-8)14-10(16)5-15(6-11(17)18)7-12(19)20/h1-4H,5-7H2,(H,14,16)(H,17,18)(H,19,20)",pKa2,5.9,25,"C=0.005, I=0.1(KCl)",E3bg,Approximate,S66,,,"3-Azapentanedioic acid, 3-(4-bromophenylcarbamoyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant5746,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,"InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)",pK(SO2NH),7.49,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W34,,,"benzenesulfonamide, 4-amino-N(S)-(2,6-dimethylpyrimidin-4-yl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,, -serjeant5747,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,"InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)",pK(SO2NH),7.51,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W34,,,"benzenesulfonamide, 4-amino-N(S)-(4,6-dimethylpyrimidin-2-yl)-",['manual_inconsistent'],1,Diazil,serjeant,,other,, -serjeant5748,O=C(O)CC[As](CCC(=O)O)c1ccc(Cl)cc1,"InChI=1S/C12H14AsClO4/c14-10-3-1-9(2-4-10)13(7-5-11(15)16)8-6-12(17)18/h1-4H,5-8H2,(H,15,16)(H,17,18)",pKa1,4.17,20,I=0.1(KNO3),E3bg,Approximate,P38,,,"3,3'-Arsinodipropanoic acid, As-(4-chlorophenyl)-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant5748,O=C(O)CC[As](CCC(=O)O)c1ccc(Cl)cc1,"InChI=1S/C12H14AsClO4/c14-10-3-1-9(2-4-10)13(7-5-11(15)16)8-6-12(17)18/h1-4H,5-8H2,(H,15,16)(H,17,18)",pKa2,5.08,20,I=0.1(KNO3),E3bg,Approximate,P38,,,"3,3'-Arsinodipropanoic acid, As-(4-chlorophenyl)-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant5750,CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O,"InChI=1S/C12H16N2O2S/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)",pKa1,7.12,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-cyclohex-1-enyl-5-ethyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5750,CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O,"InChI=1S/C12H16N2O2S/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)",pKa2,11.8,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-cyclohex-1-enyl-5-ethyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5751,O=[N+]([O-])c1ccc(P(=O)(O)OC2CCCCC2)cc1,"InChI=1S/C12H16NO5P/c14-13(15)10-6-8-12(9-7-10)19(16,17)18-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,16,17)",pKa1,2.6,not_stated,Mixed constant,E3d,Very uncertain,B175,,,Cyclohexyl hydrogen 4-nitrophenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5752a,Cl(=O)(=O)(=O)[O-].C[N+](C1=CC(=C(C=C1)O)\C=C/C(=O)O)(C)C,"InChI=1S/C12H15NO3.ClHO4/c1-13(2,3)10-5-6-11(14)9(8-10)4-7-12(15)16;2-1(3,4)5/h4-8H,1-3H3,(H-,14,15,16);(H,2,3,4,5)/b7-4-;",pKa1,3.43,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"N,N,N-Trimethyl-3-(2-carboxyvinyl)-4-hydroxyanilinium perchlorate","['OPSIN_name1', 'chemaxon_name1']",2,"Propenoic acid, 3-(2-hydroxy-5-trimethylammonio)phenyl-, perchlorate",serjeant,,A,, -serjeant5753,C=C(Br)CC1(C(CC)CC)C(=O)NC(=O)NC1=O,"InChI=1S/C12H17BrN2O3/c1-4-8(5-2)12(6-7(3)13)9(16)14-11(18)15-10(12)17/h8H,3-6H2,1-2H3,(H2,14,15,16,17,18)",pKa1,7.7,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-bromoallyl)-5-(1-ethylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5754,Cc1ncc(CO)c(C=NC(C(=O)O)C(C)OP(=O)(O)O)c1O,"InChI=1S/C12H17N2O8P/c1-6-11(16)9(8(5-15)3-13-6)4-14-10(12(17)18)7(2)22-23(19,20)21/h3-4,7,10,15-16H,5H2,1-2H3,(H,17,18)(H2,19,20,21)",pKa1,10.48,25,"C=0.0001, I=1.0(KCl), pK of aldimine",O5,Approximate,M111,,,"butanoic acid, 2-(3-hydroxy-5-hydroxymethyl-2-methylpyridin-4-yl)methyleneamino-3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,Pyridoxylidene-O-phosphotreonine,serjeant,,A,, -serjeant5755,CN1CC[NH+](C(=O)c2ccc(N)cc2)CC1.[Cl-],"InChI=1S/C12H17N3O.ClH/c1-14-6-8-15(9-7-14)12(16)10-2-4-11(13)5-3-10;/h2-5H,6-9,13H2,1H3;1H",pKa1,8.9,25,,E3bg,Uncertain,F35a,,,"1-Piperazinium chloride, 1-(p-aminobenzoyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5756,C[N+](C)(C)c1cccc(CCC(=O)O)c1.[I-],"InChI=1S/C12H17NO2.HI/c1-13(2,3)11-6-4-5-10(9-11)7-8-12(14)15;/h4-6,9H,7-8H2,1-3H3;1H",pKa1,4.17,25,,E3ag,Approximate,H48,Values in mixed solvents are also given,,"N,N,N-Trimethyl 3-(2-carboxyethyl)anilinium iodide",['manual_inconsistent'],1,"Propanoic acid, 3-(3-trimethylammoniophenyl)-, iodide",serjeant,,A,, -serjeant5757,C[N+](C)(C)c1ccc(CCC(=O)O)cc1.[I-],"InChI=1S/C12H17NO2.HI/c1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15;/h4-5,7-8H,6,9H2,1-3H3;1H",pKa1,4.22,25,,E3ag,Approximate,H48,Values in mixed solvents are also given,,"N,N,N-Trimethyl 4-(2-carboxyethyl)anilinium iodide",['manual_inconsistent'],1,"Propanoic acid, 3-(4-trimethylammoniophenyl)-, iodide",serjeant,,A,, -serjeant5759,Nc1ccc(P(=O)(O)OC2CCCCC2)cc1,"InChI=1S/C12H18NO3P/c13-10-6-8-12(9-7-10)17(14,15)16-11-4-2-1-3-5-11/h6-9,11H,1-5,13H2,(H,14,15)",pKa1,3.9,not_stated,Mixed constant,E3d,Very uncertain,B175,,,Cyclohexyl hydrogen 4-aminophenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5760,CN(C)Cc1cc(Cl)cc(CN(C)C)c1O,"InChI=1S/C12H19ClN2O/c1-14(2)7-9-5-11(13)6-10(12(9)16)8-15(3)4/h5-6,16H,7-8H2,1-4H3",pKa1,5.2,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2,6-bis(dimethylaminomethyl)-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5761,CN(C)Cc1cc(F)cc(CN(C)C)c1O,"InChI=1S/C12H19FN2O/c1-14(2)7-9-5-11(13)6-10(12(9)16)8-15(3)4/h5-6,16H,7-8H2,1-4H3",pKa1,5.77,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2,6-bis(dimethylaminomethyl)-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5762,C[N+](C)(CCC(=O)NO)Cc1ccccc1.[Br-],"InChI=1S/C12H18N2O2.BrH/c1-14(2,9-8-12(15)13-16)10-11-6-4-3-5-7-11;/h3-7H,8-10H2,1-2H3,(H-,13,15,16);1H",pKa1,8.4,25,"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,"N-Benzyl N,N-dimethyl 2-(hydroxycarbamoyl)ethylammonium bromide",['manual_inconsistent'],1,"Propanohydroxamic acid, 3-(N-benzyl-N,N-dimethylammonio)-, bromide",serjeant,,A,25(?), -serjeant5763,C[N+](C)(C)CCCc1ccccc1O.I,"InChI=1S/C12H19NO.HI/c1-13(2,3)10-6-8-11-7-4-5-9-12(11)14;/h4-5,7,9H,6,8,10H2,1-3H3;1H/p+1",pKa1,9.78,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-(3-N,N,N-trimethylammoniopropyl)-, iodide-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant5764,C[N+](C)(C)CCCc1cccc(O)c1.I,"InChI=1S/C12H19NO.HI/c1-13(2,3)9-5-7-11-6-4-8-12(14)10-11;/h4,6,8,10H,5,7,9H2,1-3H3;1H/p+1",pKa1,9.64,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 3-(3-N,N,N-trimethylammoniopropyl)-, iodide-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant5765,C[N+](C)(C)CCCc1ccc(O)cc1.I,"InChI=1S/C12H19NO.HI/c1-13(2,3)10-4-5-11-6-8-12(14)9-7-11;/h6-9H,4-5,10H2,1-3H3;1H/p+1",pKa1,9.8,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 4-(3-N,N,N-trimethylammoniopropyl)-, iodide-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH1,1.8,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,AH,, -serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH2,2.52,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,AH,, -serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,8.47,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,A,20 (assumed), -serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,9.42,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,A,20 (assumed), -serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH1,2.1,20,"I=1.0((Me)4NCl), concentration constants",E3bh,Uncertain,A55,Values in other inert salt solutions are also given,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,AH,, -serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH2,2.5,20,"I=1.0((Me)4NCl), concentration constants",E3bh,Uncertain,A55,Values in other inert salt solutions are also given,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,AH,, -serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,8.29,20,"I=1.0((Me)4NCl), concentration constants",E3bh,Approximate,A55,Values in other inert salt solutions are also given,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,A,20 (assumed), -serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,9.29,20,"I=1.0((Me)4NCl), concentration constants",E3bh,Approximate,A55,Values in other inert salt solutions are also given,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,A,20 (assumed), -serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH1,1.8,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S50,,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,AH,, -serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH2,2.52,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,AH,20 (assumed), -serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,8.38,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,A,20 (assumed), -serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,9.42,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,A,20 (assumed), -serjeant5767,O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S2/c15-9(16)5-13(6-10(17)18)1-3-23-24-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH2,2,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"6,7-Dithia-3,10-diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Dithiodiethylenedinitrilotetraacetic acid,serjeant,,AH,, -serjeant5767,O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S2/c15-9(16)5-13(6-10(17)18)1-3-23-24-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH1,2.53,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"6,7-Dithia-3,10-diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Dithiodiethylenedinitrilotetraacetic acid,serjeant,,AH,20 (assumed), -serjeant5767,O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S2/c15-9(16)5-13(6-10(17)18)1-3-23-24-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,8.24,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"6,7-Dithia-3,10-diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Dithiodiethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant5767,O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S2/c15-9(16)5-13(6-10(17)18)1-3-23-24-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,9.23,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"6,7-Dithia-3,10-diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Dithiodiethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant5769,CCCCOP(=O)(NP(=O)(OCC)OCC)OCCCC,"InChI=1S/C12H29NO6P2/c1-5-9-11-18-21(15,19-12-10-6-2)13-20(14,16-7-3)17-8-4/h5-12H2,1-4H3,(H,13,14,15)",pKa1,4.73,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,G19,,,"O,O-Diethyl phosphoramidate, N-dibutoxyphosphinyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,7% ethanol -serjeant5770,CC(C)OP(=O)(NP(=O)(OC(C)C)OC(C)C)OC(C)C,"InChI=1S/C12H29NO6P2/c1-9(2)16-20(14,17-10(3)4)13-21(15,18-11(5)6)19-12(7)8/h9-12H,1-8H3,(H,13,14,15)",pKa1,6.32,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,G19,,,"O,O-Diisopropyl phosphoramidate N-diisopropoxyphosphinyl-",['manual_no_smiles'],1,,serjeant,,A,,7% ethanol -serjeant5771,OP(=S)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"InChI=1S/C12H9Cl2OPS/c13-9-1-5-11(6-2-9)16(15,17)12-7-3-10(14)4-8-12/h1-8H,(H,15,17)",pKa1,1.6,20,"C=0.005, 7% ethanol 54% thiol tautomer",E3bg,Very uncertain,K6,,,Bis(4-chlorophenyl)phosphinothioic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol -serjeant5772,O=[N+]([O-])c1ccc(Nc2ccc(Cl)cc2)c(S(=O)(=O)O)c1,"InChI=1S/C12H9ClN2O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(16)17)7-12(11)21(18,19)20/h1-7,14H,(H,18,19,20)",pKa1(NH),15.55,20,"C=0.001 -In aq. NaOH, H_ scale",O7,,H6,,,"benzenesulfonic acid, 2-(4-chloroanilino)-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5773,O=S(=O)(O)c1ccc(N=Nc2cc(O)c(O)cc2Br)cc1,"InChI=1S/C12H9BrN2O5S/c13-9-5-11(16)12(17)6-10(9)15-14-7-1-3-8(4-2-7)21(18,19)20/h1-6,16-17H,(H,18,19,20)",pKa2,6.72,20,I=0.1,O5,Uncertain,B32,,,"benzenesulfonic acid, 4-(2-bromo-4,5-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5773,O=S(=O)(O)c1ccc(N=Nc2cc(O)c(O)cc2Br)cc1,"InChI=1S/C12H9BrN2O5S/c13-9-5-11(16)12(17)6-10(9)15-14-7-1-3-8(4-2-7)21(18,19)20/h1-6,16-17H,(H,18,19,20)",pKa3,11.9,20,I=0.1,O5,Uncertain,B32,,,"benzenesulfonic acid, 4-(2-bromo-4,5-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5774,O=S(=O)(Nc1ccccc1)c1ccc(Cl)cc1,"InChI=1S/C12H10ClNO2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h1-9,14H",pKa1,7.98,20,"C=0.0001, I=0.1 (KCl)., mixed constant",O5,Approximate,V33,,,"benzenesulfonamide, 4-chloro-N-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5775,O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1,"InChI=1S/C12H10ClNO2S/c13-10-6-8-11(9-7-10)14-17(15,16)12-4-2-1-3-5-12/h1-9,14H",pKa1,7.93,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, N-(4-chlorophenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5776,Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1,"InChI=1S/C12H10Cl2N2O2S/c13-8-5-9(14)7-11(6-8)16-19(17,18)12-3-1-10(15)2-4-12/h1-7,16H,15H2",pKa1(NH),7.54,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(3,5-dichlorophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,27+2, -serjeant5777,Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2)cc1,"InChI=1S/C12H10ClN3O4S/c13-8-5-10(7-11(6-8)16(17)18)15-21(19,20)12-3-1-9(14)2-4-12/h1-7,15H,14H2",pKa1(NH),6.92,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(3-chloro-5-nitrophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,27+2, -serjeant5778,Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1,"InChI=1S/C12H10ClN3O4S/c13-11-6-3-9(7-12(11)16(17)18)15-21(19,20)10-4-1-8(14)2-5-10/h1-7,15H,14H2",pKa1(NH),7.16,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(4-chloro-3-nitrophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,27+2, -serjeant5779,Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1,"InChI=1S/C12H11ClN2O2S/c13-9-2-1-3-11(8-9)15-18(16,17)12-6-4-10(14)5-7-12/h1-8,15H,14H2",pKa1(NH),8.28,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(3-chlorophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,27+2, -serjeant5780,Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1,"InChI=1S/C12H11ClN2O2S/c13-9-1-5-11(6-2-9)15-18(16,17)12-7-3-10(14)4-8-12/h1-8,15H,14H2",pKa1(NH),8.56,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(4-chlorophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,27+2, -serjeant5781,N#CC(=CC=CC(C#N)=C(C#N)C#N)C(C#N)C#N,"InChI=1S/C13H4N6/c14-4-10(12(6-16)7-17)2-1-3-11(5-15)13(8-18)9-19/h1-3,12H",pKa1,-3.55,25,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,B116,,,"1,3,5-Heptatriene-1,1,2,6,7,7-hexacarbonitrile","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant5781,N#CC(=CC=CC(C#N)=C(C#N)C#N)C(C#N)C#N,"InChI=1S/C13H4N6/c14-4-10(12(6-16)7-17)2-1-3-11(5-15)13(8-18)9-19/h1-3,12H",pKa1,-3.9,25,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B116,,,"1,3,5-Heptatriene-1,1,2,6,7,7-hexacarbonitrile","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),H2SO4 -serjeant5782,O=C1C=C(O)c2cccc3cccc1c23,"InChI=1S/C13H8O2/c14-11-7-12(15)10-6-2-4-8-3-1-5-9(11)13(8)10/h1-7,14H",pKa1,-2.1,,,O,,K13,,,"1-Phenalenone, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5782,O=C1C=C(O)c2cccc3cccc1c23,"InChI=1S/C13H8O2/c14-11-7-12(15)10-6-2-4-8-3-1-5-9(11)13(8)10/h1-7,14H",pKa2(OH),4.8,,,O,,K13,,,"1-Phenalenone, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5783,O=C(c1ccccc1)c1ccc(O)cc1,"InChI=1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H",pKa1,7.95,25,,O5,Approximate,C79,,,"benzophenone, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5784,O=C(c1cccc(O)c1)c1ccc(O)cc1O,"InChI=1S/C13H10O4/c14-9-3-1-2-8(6-9)13(17)11-5-4-10(15)7-12(11)16/h1-7,14-16H",pKa1,7.02,25,I=0.083,O5,Approximate,M14,,,"benzophenone, 2,3',4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5784,O=C(c1cccc(O)c1)c1ccc(O)cc1O,"InChI=1S/C13H10O4/c14-9-3-1-2-8(6-9)13(17)11-5-4-10(15)7-12(11)16/h1-7,14-16H",pKa2,9.24,25,I=0.083,O5,Approximate,M14,,,"benzophenone, 2,3',4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5784,O=C(c1cccc(O)c1)c1ccc(O)cc1O,"InChI=1S/C13H10O4/c14-9-3-1-2-8(6-9)13(17)11-5-4-10(15)7-12(11)16/h1-7,14-16H",pKa3,12.2,25,I=0.083,O5,Approximate,M14,,,"benzophenone, 2,3',4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5785,c1ccc(-c2nc3ccccc3[nH]2)cc1,"InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)",pKa1,11.91,25,C=0.000098,O5,Approximate,W1,,,"benzimidazole, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5786,Cc1cc2ccccc2c(C(=O)O)c1C,"InChI=1S/C13H12O2/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)13(14)15/h3-7H,1-2H3,(H,14,15)",pKa1,2.831,25,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5786,Cc1cc2ccccc2c(C(=O)O)c1C,"InChI=1S/C13H12O2/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)13(14)15/h3-7H,1-2H3,(H,14,15)",pKa1,2.483,15,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5786,Cc1cc2ccccc2c(C(=O)O)c1C,"InChI=1S/C13H12O2/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)13(14)15/h3-7H,1-2H3,(H,14,15)",pKa1,2.629,20,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5786,Cc1cc2ccccc2c(C(=O)O)c1C,"InChI=1S/C13H12O2/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)13(14)15/h3-7H,1-2H3,(H,14,15)",pKa1,3.021,30,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5786,Cc1cc2ccccc2c(C(=O)O)c1C,"InChI=1S/C13H12O2/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)13(14)15/h3-7H,1-2H3,(H,14,15)",pKa1,3.196,35,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5786,Cc1cc2ccccc2c(C(=O)O)c1C,"InChI=1S/C13H12O2/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)13(14)15/h3-7H,1-2H3,(H,14,15)",pKa1,3.351,40,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5787,COc1ccccc1-c1ccccc1O,"InChI=1S/C13H12O2/c1-15-13-9-5-3-7-11(13)10-6-2-4-8-12(10)14/h2-9,14H,1H3",pKa1,10.4,20,"C=0.0001, mixed constant",O5,Approximate,M128,,,"biphenyl-2-ol, 2'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5788,COc1ccc(-c2ccccc2O)cc1,"InChI=1S/C13H12O2/c1-15-11-8-6-10(7-9-11)12-4-2-3-5-13(12)14/h2-9,14H,1H3",pKa1,11.38,,,E,,D49,,,"biphenyl-2-ol, 4'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5789,Oc1ccccc1Cc1ccccc1O,"InChI=1S/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2",pKa1,7.5,25,"C=0.0001, mixed constants",O5,Uncertain,F36,,,"phenol, 2-(2-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, -serjeant5789,Oc1ccccc1Cc1ccccc1O,"InChI=1S/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2",pKa2,11.6,25,"C=0.0001, mixed constants",O5,Uncertain,F36,,,"phenol, 2-(2-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, -serjeant5790,Oc1ccc(Cc2ccccc2O)cc1,"InChI=1S/C13H12O2/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h1-8,14-15H,9H2",pKa1,8,25,"C=0.0001, mixed constants",O5,Uncertain,F36,,,"phenol, 2-(4-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, -serjeant5790,Oc1ccc(Cc2ccccc2O)cc1,"InChI=1S/C13H12O2/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h1-8,14-15H,9H2",pKa2,10.9,25,"C=0.0001, mixed constants",O5,Uncertain,F36,,,"phenol, 2-(4-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, -serjeant5791,Oc1ccc(Cc2ccc(O)cc2)cc1,"InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2",pKa1,7.55,25,"C=0.0001, mixed constants",O5,Uncertain,F36,,,"phenol, 4-(4-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, -serjeant5791,Oc1ccc(Cc2ccc(O)cc2)cc1,"InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2",pKa2,10.8,25,"C=0.0001, mixed constants",O5,Uncertain,F36,,,"phenol, 4-(4-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, -serjeant5792,CCOC(=O)c1cc(O)cc2ccccc12,"InChI=1S/C13H12O3/c1-2-16-13(15)12-8-10(14)7-9-5-3-4-6-11(9)12/h3-8,14H,2H2,1H3",pKa1,8.89,25,C=0.001,O5,Approximate,B155,,,Ethyl 3-hydroxy-1-naphthalenecarboxylate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5793,CC(C)C(=O)C1C(=O)c2ccccc2C1=O,"InChI=1S/C13H12O3/c1-7(2)11(14)10-12(15)8-5-3-4-6-9(8)13(10)16/h3-7,10H,1-2H3",pKa1,3.2,18,"1% ethanol, mixed constant",O5 or E3d,Uncertain,W25,,,"1,3-Indandione, 2-isobutyryl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,18+2,1% ethanol -serjeant5794,O=C(O)c1ccc(C23CCCC2C3)cc1,"InChI=1S/C13H14O2/c14-12(15)9-3-5-10(6-4-9)13-7-1-2-11(13)8-13/h3-6,11H,1-2,7-8H2,(H,14,15)",pKa1,4.02,,Conditions not stated,O5,Uncertain,S62,,,"benzoic acid, 4-(bicyclo[3.1.0]hex-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5795,CCc1ccc(O)c2c(CC)c(C)oc12,"InChI=1S/C13H16O2/c1-4-9-6-7-11(14)12-10(5-2)8(3)15-13(9)12/h6-7,14H,4-5H2,1-3H3",pKa1,9.94,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-4-ol, 3,7-diethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5796,O=C(O)c1ccc(C2CCCCC2)cc1,"InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,14,15)",pKa1,4.39,,Conditions not stated,O5,Uncertain,S62,,,"benzoic acid, 4-cyclohexyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5797,COC(=O)CC(C)(Cc1ccccc1)C(=O)O,"InChI=1S/C13H16O4/c1-13(12(15)16,9-11(14)17-2)8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,15,16)",pKa1,4.65,20,,E3bg,Approximate,F28,,,"butanoic acid, 2-benzyl-4-methoxy-2-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5798,CCC(CC(=O)OC)(C(=O)O)c1ccccc1,"InChI=1S/C13H16O4/c1-3-13(12(15)16,9-11(14)17-2)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,15,16)",pKa1,4.18,20,,E3bg,Approximate,F28,,,"butanoic acid, 2-methoxycarbonylmethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5799,CCC(CC(=O)O)(CC(=O)O)c1ccccc1,"InChI=1S/C13H16O4/c1-2-13(8-11(14)15,9-12(16)17)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15)(H,16,17)",pKa1,3.89,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-ethyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5799,CCC(CC(=O)O)(CC(=O)O)c1ccccc1,"InChI=1S/C13H16O4/c1-2-13(8-11(14)15,9-12(16)17)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15)(H,16,17)",pKa2,6.95,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-ethyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5800,CCC(CC(=O)O)(C(=O)OC)c1ccccc1,"InChI=1S/C13H16O4/c1-3-13(9-11(14)15,12(16)17-2)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,14,15)",pKa1,4.46,20,,E3bg,Approximate,F28,,,"pentanoic acid, 3-methoxycarbonyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5801,O=C(O)CCCCCCc1ccccc1,"InChI=1S/C13H18O2/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H,14,15)",pKa1,5.07,20,C=0.001. Value obtained by extrapolation from data in ethanol and dioxane solutions,E3bg,Uncertain,R55,,,"heptanoic acid, 7-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5802,COC(=O)C(C(C(=O)O)C(C)(C)C)C(C)(C)C,"InChI=1S/C13H24O4/c1-12(2,3)8(10(14)15)9(11(16)17-7)13(4,5)6/h8-9H,1-7H3,(H,14,15)",pKa1,5.57,25,racemic,E3bg,Approximate,G22,,,"pentanoic acid, 2-tert-butyl-3-methoxycarbonyl-4,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5802,COC(=O)C(C(C(=O)O)C(C)(C)C)C(C)(C)C,"InChI=1S/C13H24O4/c1-12(2,3)8(10(14)15)9(11(16)17-7)13(4,5)6/h8-9H,1-7H3,(H,14,15)",pKa2,6.08,25,racemic,E3bg,Approximate,G22,,,"pentanoic acid, 2-tert-butyl-3-methoxycarbonyl-4,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O -serjeant5803,CCC(CC)(C(=O)O)C(CC)(CC)C(=O)OC,"InChI=1S/C13H24O4/c1-6-12(7-2,10(14)15)13(8-3,9-4)11(16)17-5/h6-9H2,1-5H3,(H,14,15)",pKa1,5.34,25,,E3bg,Approximate,G22,,,"pentanoic acid, 2,2,3-triethyl-3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5803,CCC(CC)(C(=O)O)C(CC)(CC)C(=O)OC,"InChI=1S/C13H24O4/c1-6-12(7-2,10(14)15)13(8-3,9-4)11(16)17-5/h6-9H2,1-5H3,(H,14,15)",pKa2,5.83,25,,E3bg,Approximate,G22,,,"pentanoic acid, 2,2,3-triethyl-3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O -serjeant5804,O=C(O)c1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F,"InChI=1S/C13HF9O2/c14-4-1(5(15)9(19)3(8(4)18)13(23)24)2-6(16)10(20)12(22)11(21)7(2)17/h(H,23,24)",pKa1,1.42,25,Low solubility. Estimated from stretching frequencies,,Uncertain,R56,,,"4-Biphenylcarboxylic acid, perfluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5806,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C13H8N4O8/c18-13(19)10-5-9(16(22)23)6-11(17(24)25)12(10)14-7-1-3-8(4-2-7)15(20)21/h1-6,14H,(H,18,19)",pKa2,12.98,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 3,5-dinitro-2-(4-nitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5807,O=C(O)c1ccccc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C13H8N4O8/c18-13(19)8-3-1-2-4-9(8)14-12-10(16(22)23)5-7(15(20)21)6-11(12)17(24)25/h1-6,14H,(H,18,19)",pKa2(NH),12.59,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 2-(2,4,6-trinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5808,O=C(O)c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1,"InChI=1S/C13H8N4O8/c18-13(19)7-2-1-3-8(4-7)14-12-10(16(22)23)5-9(15(20)21)6-11(12)17(24)25/h1-6,14H,(H,18,19)",pKa2(NH),10.78,20,"C=0.001 In aq. NaCH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 3-(2,4,6-trinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5809,Oc1cccc2cc3ccccc3nc12,"InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H",pKaH1,5.31,not_stated,Mixed constants,O5,Uncertain,I21,,,4-Acridinol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant5809,Oc1cccc2cc3ccccc3nc12,"InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H",pKa1,9.84,not_stated,Mixed constants,O5,Uncertain,I21,,,4-Acridinol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5810,O=C(O)c1cc(N=Nc2ccccc2[N+](=O)[O-])ccc1O,"InChI=1S/C13H9N3O5/c17-12-6-5-8(7-9(12)13(18)19)14-15-10-3-1-2-4-11(10)16(20)21/h1-7,17H,(H,18,19)",pKa2,11.06,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(2-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5811,O=C(O)c1cc(N=Nc2cccc([N+](=O)[O-])c2)ccc1O,"InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19)",pKa2,11.23,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(3-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5812,O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O,"InChI=1S/C13H9N3O5/c17-12-6-3-9(7-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21/h1-7,17H,(H,18,19)",pKa2,10.91,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5813,O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,"InChI=1S/C13H9N3O6/c17-13(18)8-2-1-3-9(6-8)14-11-5-4-10(15(19)20)7-12(11)16(21)22/h1-7,14H,(H,17,18)",pKa1(NH),14.57,20,"C=0.001 In aq. HaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 3-(2,4-dinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5814,O=C(O)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,"InChI=1S/C13H9N3O6/c17-13(18)8-1-3-9(4-2-8)14-11-6-5-10(15(19)20)7-12(11)16(21)22/h1-7,14H,(H,17,18)",pKa1(NH),14.28,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 4-(2,4-dinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5816,O=C(CC(=O)c1ccc[se]1)c1ccccc1,"InChI=1S/C13H10O2Se/c14-11(10-5-2-1-3-6-10)9-12(15)13-7-4-8-16-13/h1-8H,9H2",pKa1,9.05,25,I=0.1(NaClO4),,,E7,,,"1,3-Propanedione, 1-phenyl-3-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,room temp, -serjeant5817,O=C(O)c1cc(N=Nc2ccccc2)ccc1O,"InChI=1S/C13H10N2O3/c16-12-7-6-10(8-11(12)13(17)18)15-14-9-4-2-1-3-5-9/h1-8,16H,(H,17,18)",pKa1,2.3,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5817,O=C(O)c1cc(N=Nc2ccccc2)ccc1O,"InChI=1S/C13H10N2O3/c16-12-7-6-10(8-11(12)13(17)18)15-14-9-4-2-1-3-5-9/h1-8,16H,(H,17,18)",pKa2,11.64,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5818,Cn1c(=O)c2ncc(=O)[nH]c2n(-c2ccccc2)c1=O,"InChI=1S/C13H10N4O3/c1-16-12(19)10-11(15-9(18)7-14-10)17(13(16)20)8-5-3-2-4-6-8/h2-7H,1H3,(H,15,18)",pKa1,3.49,20,C=0.001,E3bg,Approximate,P47,,,"pteridine-2,4,7(1H,3H,8H)-trione, 3-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5819,O=C(Nc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C13H10N2O4/c16-12-7-3-10(4-8-12)14-13(17)9-1-5-11(6-2-9)15(18)19/h1-8,16H,(H,14,17)",pKa1,9.5,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-hydroxyohenyl)-4-nitro-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant5820,O=C(c1cccc([N+](=O)[O-])c1)N(O)c1ccccc1,"InChI=1S/C13H10N2O4/c16-13(14(17)11-6-2-1-3-7-11)10-5-4-8-12(9-10)15(18)19/h1-9,17H",pKa1,7.67,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, 3-nitro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5821,O=C(O)c1ccccc1N=Nc1ccc(O)c(O)c1,"InChI=1S/C13H10N2O4/c16-11-6-5-8(7-12(11)17)14-15-10-4-2-1-3-9(10)13(18)19/h1-7,16-17H,(H,18,19)",pKa1,3.12,18,I=1,,Uncertain,K45,,,"benzoic acid, 2-(3,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18-20, -serjeant5822,O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C13H10N2O4/c16-13(17)11-3-1-2-4-12(11)14-9-5-7-10(8-6-9)15(18)19/h1-8,14H,(H,16,17)",pKa1(NH),16.23,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 2-(4-nitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5823,O=C(O)c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C13H10N2O4/c16-13(17)9-1-3-10(4-2-9)14-11-5-7-12(8-6-11)15(18)19/h1-8,14H,(H,16,17)",pKa1(NH),15.56,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 4-(4-nitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5824,O=C(Nc1ccc([N+](=O)[O-])cc1)Oc1ccccc1,"InChI=1S/C13H10N2O4/c16-13(19-12-4-2-1-3-5-12)14-10-6-8-11(9-7-10)15(17)18/h1-9H,(H,14,16)",pKa1,12.5,25,I=1.0(KCl),O5,Uncertain,H26,,,Phenyl 4-nitroanilinomethanoate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5825,ON=C(c1ccccc1)c1ccccc1,"InChI=1S/C13H11NO/c15-14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,15H",pKa1,11.18,,,O5,,C26,,,Benzophenone oxime,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5826,Cc1ccc(O)c(-n2nc3ccccc3n2)c1,"InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3",pKa1,9.97,20,,DIS,Uncertain,N19,,,"phenol, 2-(benzotriazol-2-yl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+1, -serjeant5827,O=C(Nc1ccccc1O)c1ccccc1,"InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)14-13(16)10-6-2-1-3-7-10/h1-9,15H,(H,14,16)",pKa1,7.5,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzenecarboxamide, N-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1-4% ethanol -serjeant5828,O=C(Nc1ccc(O)cc1)c1ccccc1,"InChI=1S/C13H11NO2/c15-12-8-6-11(7-9-12)14-13(16)10-4-2-1-3-5-10/h1-9,15H,(H,14,16)",pKa1,9.54,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5829,O=C(c1ccccc1)N(O)c1ccccc1,"InChI=1S/C13H11NO2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,16H",pKaH1,2.1,30,I=0.1(NaClO4),E3bg,Approximate,D63,, Other values in C72 D62 and F31,"benzohydroxamic acid, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant5829,O=C(c1ccccc1)N(O)c1ccccc1,"InChI=1S/C13H11NO2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,16H",pKa1,8.14,30,I=0.1(NaClO4),E3bg,Approximate,D63,, Other values in C72 D62 and F31,"benzohydroxamic acid, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5829,O=C(c1ccccc1)N(O)c1ccccc1,"InChI=1S/C13H11NO2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,16H",pKa1,8.38,25,"C=0.01, I=0.01",E3bg,Approximate,S67,, Other values in C72 D62 and F31,"benzohydroxamic acid, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5829,O=C(c1ccccc1)N(O)c1ccccc1,"InChI=1S/C13H11NO2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,16H",pKa1,8.3,25,"C=0.01, I=0.01",E3bg,Approximate,D76,, Other values in C72 D62 and F31,"benzohydroxamic acid, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5829,O=C(c1ccccc1)N(O)c1ccccc1,"InChI=1S/C13H11NO2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,16H",pKa1,8.15,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,D76,, Other values in C72 D62 and F31,"benzohydroxamic acid, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant5830,O=C(O)c1ccccc1Nc1ccccc1,"InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)",pKaH1,-1.28,25,Estimated from solubility in 6-18M H2SO4,,Very uncertain,F46,,,"benzoic acid, 2-anilino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Anthranilic acid, N-phenyl",serjeant,,AH,,H2SO4 -serjeant5830,O=C(O)c1ccccc1Nc1ccccc1,"InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)",pKa1,3.86,25,Estimated from solubility in various buffers,,Very uncertain,F46,,,"benzoic acid, 2-anilino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Anthranilic acid, N-phenyl",serjeant,,A,25 (assumed), -serjeant5830,O=C(O)c1ccccc1Nc1ccccc1,"InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)",pKa1,3.99,25,Estimated from solubility in various buffers,O5,Uncertain,F46,,,"benzoic acid, 2-anilino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Anthranilic acid, N-phenyl",serjeant,,A,25 (assumed), -serjeant5832,O=C(Nc1ccccc1)c1ccc(O)cc1O,"InChI=1S/C13H11NO3/c15-10-6-7-11(12(16)8-10)13(17)14-9-4-2-1-3-5-9/h1-8,15-16H,(H,14,17)",pKa1,6.8,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzenecarboxamide, 2,4-dihydroxy-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1-4% ethanol -serjeant5833,O=C(Nc1ccccc1)c1c(O)cccc1O,"InChI=1S/C13H11NO3/c15-10-7-4-8-11(16)12(10)13(17)14-9-5-2-1-3-6-9/h1-8,15-16H,(H,14,17)",pKa1,6.3,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzenecarboxamide, 2,6-dihydroxy-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1-4% ethanol -serjeant5834,Oc1ccccc1N=Cc1cccc(O)c1O,"InChI=1S/C13H11NO3/c15-11-6-2-1-5-10(11)14-8-9-4-3-7-12(16)13(9)17/h1-8,15-17H",pKa1,7.06,20,"I=0.15(NaClO4), 4% ethanol",E3bg,Uncertain,K8,,,"1,2-Benzenediol, 3-(2-hydroxyphenyl) iminomethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,4% ethanol -serjeant5834,Oc1ccccc1N=Cc1cccc(O)c1O,"InChI=1S/C13H11NO3/c15-11-6-2-1-5-10(11)14-8-9-4-3-7-12(16)13(9)17/h1-8,15-17H",pKa2,9.59,20,"I=0.15(NaClO4), 4% ethanol",E3bg,Uncertain,K8,,,"1,2-Benzenediol, 3-(2-hydroxyphenyl) iminomethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,4% ethanol -serjeant5835,Oc1ccc(C=Nc2ccccc2O)c(O)c1,"InChI=1S/C13H11NO3/c15-10-6-5-9(13(17)7-10)8-14-11-3-1-2-4-12(11)16/h1-8,15-17H",pKa1,8.36,20,"I=0.15(NaClO4), 4% ethanol",E3bg,Uncertain,K8,,,"1,3-Benzenediol, 4-(2-hydroxyphenyl) iminomethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,4% ethanol -serjeant5835,Oc1ccc(C=Nc2ccccc2O)c(O)c1,"InChI=1S/C13H11NO3/c15-10-6-5-9(13(17)7-10)8-14-11-3-1-2-4-12(11)16/h1-8,15-17H",pKa2,10.49,20,"I=0.15(NaClO4), 4% ethanol",E3bg,Uncertain,K8,,,"1,3-Benzenediol, 4-(2-hydroxyphenyl) iminomethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,4% ethanol -serjeant5836,Oc1ccc(O)c(C=Nc2ccccc2O)c1,"InChI=1S/C13H11NO3/c15-10-5-6-12(16)9(7-10)8-14-11-3-1-2-4-13(11)17/h1-8,15-17H",pKa1,8.41,20,I=0.15(NaClO4) 4% ethanol,E3bg,Uncertain,K8,,,"1,4-Benzenediol, 2-(2-hydroxyphenyl) iminomethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,4% ethanol -serjeant5836,Oc1ccc(O)c(C=Nc2ccccc2O)c1,"InChI=1S/C13H11NO3/c15-10-5-6-12(16)9(7-10)8-14-11-3-1-2-4-13(11)17/h1-8,15-17H",pKa2,10.42,20,I=0.15(NaClO4) 4% ethanol,E3bg,Uncertain,K8,,,"1,4-Benzenediol, 2-(2-hydroxyphenyl) iminomethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,4% ethanol -serjeant5837,Nc1ccc(Oc2ccccc2)cc1C(=O)O,"InChI=1S/C13H11NO3/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8H,14H2,(H,15,16)",pKaH1,2.34,25,"C=0.0005, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5837,Nc1ccc(Oc2ccccc2)cc1C(=O)O,"InChI=1S/C13H11NO3/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8H,14H2,(H,15,16)",pKa1,4.88,25,"C=0.0005, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant5838,Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C13H11N3O3/c14-10-3-5-11(6-4-10)15-13(17)9-1-7-12(8-2-9)16(18)19/h1-8H,14H2,(H,15,17)",pKa1,4.48,25,,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-aminophenyl)-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5839,O=C(O)c1ccc(N=NN(O)c2ccccc2)cc1,"InChI=1S/C13H11N3O3/c17-13(18)10-6-8-11(9-7-10)14-15-16(19)12-4-2-1-3-5-12/h1-9,19H,(H,17,18)",pKa1(OH),10.97,25,"C=0.00004, I=0.1 (KCl), mixed constant",O5,Approximate,"P91, P89",,,"benzoic acid, 4-(3-hydroxy-3-phenyltriazen-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5840,S=C(Nc1ccccc1)c1ccccc1,"InChI=1S/C13H11NS/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)",pKa1,10.6,not_stated,C=0.00001,O5,Uncertain,W4,,,"benzenecarbothioamide, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5841,Nc1ccc(NC(=O)c2ccccc2)cc1,"InChI=1S/C13H12N2O/c14-11-6-8-12(9-7-11)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)",pKa1,4.55,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-aminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5842,O=C(N=Nc1ccccc1)NNc1ccccc1,"InChI=1S/C13H12N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)",pKa1,8.54,21,"I=0.1(NaClO4), mixed constant",DIS,Uncertain,B9,,,"carbazone, 1,5-diphenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,21-23, -serjeant5843,CC1(Cc2ccccc2)C(=O)NC(=O)C1C#N,"InChI=1S/C13H12N2O2/c1-13(7-9-5-3-2-4-6-9)10(8-14)11(16)15-12(13)17/h2-6,10H,7H2,1H3,(H,15,16,17)",pKa1,6.69,20,4% ethanol,E3bg,Uncertain,"F27, F29",,,"3-Pyrrolidinecarbonitrile, 4-benzyl-4-methyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant5844,CCC1(c2ccccc2)C(=O)NC(=O)C1C#N,"InChI=1S/C13H12N2O2/c1-2-13(9-6-4-3-5-7-9)10(8-14)11(16)15-12(13)17/h3-7,10H,2H2,1H3,(H,15,16,17)",pKa1,5.97,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarbonitrile, 4-ethyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant5845,CSCCCO,"InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3",pKa1,7.66,not_stated,"C=0.00003, mixed constant",O5,Uncertain,W5,,,"O,O-Diphenyl, methanedisulIfonate-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Methionol,serjeant,,A,, -serjeant5846,Cc1ccc(N(O)N=Nc2ccccc2)cc1,"InChI=1S/C13H13N3O/c1-11-7-9-13(10-8-11)16(17)15-14-12-5-3-2-4-6-12/h2-10,17H,1H3",pKa1,11.86,25,"C=0.00004, I=0.1 (Kcl), mixed constant",O5,Approximate,"P91, P89",,,"triazen-3-ol, 1-phenyl-3-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5847,Cc1ccccc1N=NN(O)c1ccccc1,"InChI=1S/C13H13N3O/c1-11-7-5-6-10-13(11)14-15-16(17)12-8-3-2-4-9-12/h2-10,17H,1H3",pKa1,11.55,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"triazen-3-ol, 3-phenyl-1-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5848,Cc1ccc(N=NN(O)c2ccccc2)cc1,"InChI=1S/C13H13N3O/c1-11-7-9-12(10-8-11)14-15-16(17)13-5-3-2-4-6-13/h2-10,17H,1H3",pKa1,11.78,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"triazen-3-ol, 3-phenyl-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5850,COc1ccc(N=NN(O)c2ccccc2)cc1,"InChI=1S/C13H13N3O2/c1-18-13-9-7-11(8-10-13)14-15-16(17)12-5-3-2-4-6-12/h2-10,17H,1H3",pKa1,11.95,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"triazen-3-ol, 1-(4-methoxyphenyl)-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5851,O=[As](O)(Cc1ccccc1)c1ccccc1,"InChI=1S/C13H13AsO2/c15-14(16,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)",pKa1,5.65,25,I=0.001,E3bg,Approximate,F30,,,Benzylphenylarsinic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5851,O=[As](O)(Cc1ccccc1)c1ccccc1,"InChI=1S/C13H13AsO2/c15-14(16,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)",pKa1,5.53,25,I=0.1,E3bg,Approximate,F30,,,Benzylphenylarsinic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant5851,O=[As](O)(Cc1ccccc1)c1ccccc1,"InChI=1S/C13H13AsO2/c15-14(16,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)",pKa1,5.64,25,I=1.0,E3bg,Approximate,F30,,,Benzylphenylarsinic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), -serjeant5852,O=P(O)(O)C(c1ccccc1)c1ccccc1,"InChI=1S/C13H13O3P/c14-17(15,16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H2,14,15,16)",pKa1,2.19,not_stated,Probably mixed constants,E3(?),,M51,,,"benzylphosphonic acid, α-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5852,O=P(O)(O)C(c1ccccc1)c1ccccc1,"InChI=1S/C13H13O3P/c14-17(15,16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H2,14,15,16)",pKa2,7.09,not_stated,Probably mixed constants,E3(?),,M51,,,"benzylphosphonic acid, α-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5853,CC1(Cc2ccccc2)C(=O)NC(=O)C1C(=O)O,"InChI=1S/C13H13NO4/c1-13(7-8-5-3-2-4-6-8)9(11(16)17)10(15)14-12(13)18/h2-6,9H,7H2,1H3,(H,16,17)(H,14,15,18)",pKa1(COOH),2.71,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-benzyl-4-methyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant5853,CC1(Cc2ccccc2)C(=O)NC(=O)C1C(=O)O,"InChI=1S/C13H13NO4/c1-13(7-8-5-3-2-4-6-8)9(11(16)17)10(15)14-12(13)18/h2-6,9H,7H2,1H3,(H,16,17)(H,14,15,18)",pKa1(NH),9.34,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-benzyl-4-methyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant5854,CCC1(c2ccccc2)C(=O)NC(=O)C1C(=O)O,"InChI=1S/C13H13NO4/c1-2-13(8-6-4-3-5-7-8)9(11(16)17)10(15)14-12(13)18/h3-7,9H,2H2,1H3,(H,16,17)(H,14,15,18)",pKa1(COOH),2.9,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-ethyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant5854,CCC1(c2ccccc2)C(=O)NC(=O)C1C(=O)O,"InChI=1S/C13H13NO4/c1-2-13(8-6-4-3-5-7-8)9(11(16)17)10(15)14-12(13)18/h3-7,9H,2H2,1H3,(H,16,17)(H,14,15,18)",pKa1(NH),8.95,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-ethyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant5855,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)",pKa1,8.008,25,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-",['manual_inconsistent'],1,Methylphenobarbitone,serjeant,,A,, -serjeant5855,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)",pKa1,8.103,15,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-",['manual_inconsistent'],1,Methylphenobarbitone,serjeant,,A,, -serjeant5855,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)",pKa1,8.059,20,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-",['manual_inconsistent'],1,Methylphenobarbitone,serjeant,,A,, -serjeant5855,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)",pKa1,7.965,30,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-",['manual_inconsistent'],1,Methylphenobarbitone,serjeant,,A,, -serjeant5855,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)",pKa1,7.925,35,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-",['manual_inconsistent'],1,Methylphenobarbitone,serjeant,,A,, -serjeant5855,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)",pKa1,7.877,40,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-",['manual_inconsistent'],1,Methylphenobarbitone,serjeant,,A,, -serjeant5855,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)",pKa1,7.84,45,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-",['manual_inconsistent'],1,Methylphenobarbitone,serjeant,,A,, -serjeant5855,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)",pKa1,7.796,50,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-",['manual_inconsistent'],1,Methylphenobarbitone,serjeant,,A,, -serjeant5856,CC1(Cc2ccccc2)C(=O)NC(=O)C1C(N)=O,"InChI=1S/C13H14N2O3/c1-13(7-8-5-3-2-4-6-8)9(10(14)16)11(17)15-12(13)18/h2-6,9H,7H2,1H3,(H2,14,16)(H,15,17,18)",pK(NH),8.11,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxamide, 4-benzyl-4-methyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol -serjeant5857,CCC1(c2ccccc2)C(=O)NC(=O)C1C(N)=O,"InChI=1S/C13H14N2O3/c1-2-13(8-6-4-3-5-7-8)9(10(14)16)11(17)15-12(13)18/h3-7,9H,2H2,1H3,(H2,14,16)(H,15,17,18)",pK(NH),7.71,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxamide, 4-ethyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol -serjeant5858,NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1,"InChI=1S/C13H15NO5/c14-12(10(15)6-7-11(16)17)13(18)19-8-9-4-2-1-3-5-9/h1-5,12H,6-8,14H2,(H,16,17)",pKaH1,4.15,22,,E3bg,Uncertain,L7,,,"hexanoic acid, 5-amino-6-benzyloxy-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5858,NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1,"InChI=1S/C13H15NO5/c14-12(10(15)6-7-11(16)17)13(18)19-8-9-4-2-1-3-5-9/h1-5,12H,6-8,14H2,(H,16,17)",pKa1,6.2,22,,E3bg,Uncertain,L7,,,"hexanoic acid, 5-amino-6-benzyloxy-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5858,NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1,"InChI=1S/C13H15NO5/c14-12(10(15)6-7-11(16)17)13(18)19-8-9-4-2-1-3-5-9/h1-5,12H,6-8,14H2,(H,16,17)",pKa2,10.6,22,,E3bg,Uncertain,L7,,,"hexanoic acid, 5-amino-6-benzyloxy-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5859,CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O,"InChI=1S/C13H15NO6/c1-13(12(19)20,9-5-3-2-4-6-9)14(7-10(15)16)8-11(17)18/h2-6H,7-8H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKaH1,1.46,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,I14,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid, N-(1-carboxy-1-phenyl)ethyl",serjeant,,AH,, -serjeant5859,CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O,"InChI=1S/C13H15NO6/c1-13(12(19)20,9-5-3-2-4-6-9)14(7-10(15)16)8-11(17)18/h2-6H,7-8H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,2.66,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid, N-(1-carboxy-1-phenyl)ethyl",serjeant,,A,20 (assumed), -serjeant5859,CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O,"InChI=1S/C13H15NO6/c1-13(12(19)20,9-5-3-2-4-6-9)14(7-10(15)16)8-11(17)18/h2-6H,7-8H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,11.07,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid, N-(1-carboxy-1-phenyl)ethyl",serjeant,,A,20 (assumed), -serjeant5860,CCN(CC(=O)O)C(C(=O)O)c1ccc(C)cc1,"InChI=1S/C13H17NO4/c1-3-14(8-11(15)16)12(13(17)18)10-6-4-9(2)5-7-10/h4-7,12H,3,8H2,1-2H3,(H,15,16)(H,17,18)",pKaH1,1.45,20,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,I13,,,"3-Azapentanoic acid, 3-carboxymethyl-2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5860,CCN(CC(=O)O)C(C(=O)O)c1ccc(C)cc1,"InChI=1S/C13H17NO4/c1-3-14(8-11(15)16)12(13(17)18)10-6-4-9(2)5-7-10/h4-7,12H,3,8H2,1-2H3,(H,15,16)(H,17,18)",pKa1,2.4,20,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Approximate,I13,,,"3-Azapentanoic acid, 3-carboxymethyl-2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant5860,CCN(CC(=O)O)C(C(=O)O)c1ccc(C)cc1,"InChI=1S/C13H17NO4/c1-3-14(8-11(15)16)12(13(17)18)10-6-4-9(2)5-7-10/h4-7,12H,3,8H2,1-2H3,(H,15,16)(H,17,18)",pKa2,9.45,20,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Approximate,I13,,,"3-Azapentanoic acid, 3-carboxymethyl-2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant5861,CCC(CC(=O)OC)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O,"InChI=1S/C14H17NO6/c1-3-14(13(17)18,9-12(16)21-2)8-10-4-6-11(7-5-10)15(19)20/h4-7H,3,8-9H2,1-2H3,(H,17,18)",pKa1,3.7,20,,E3bg,Approximate,F28,,,"butanoic acid, 2-ethyl-4-methoxy-2-(4-nitrobenzyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5862,COC(=O)CC(C)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O,"InChI=1S/C13H15NO6/c1-13(12(16)17,8-11(15)20-2)7-9-3-5-10(6-4-9)14(18)19/h3-6H,7-8H2,1-2H3,(H,16,17)",pKa1,4.4,20,,E3bg,Approximate,F28,,,"butanoic acid, 4-methoxy-2-methyl-2-(4-nitrobenzyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5863,COC(=O)C(C)(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C13H15NO6/c1-13(8-11(15)16,12(17)20-2)7-9-3-5-10(6-4-9)14(18)19/h3-6H,7-8H2,1-2H3,(H,15,16)",pKa1,4.45,20,,E3bg,Approximate,F28,,,"butanoic acid, 3-methoxycarbonyl- 3-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5864,CCC(CC(=O)O)(C(=O)OC)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C13H15NO6/c1-3-13(8-11(15)16,12(17)20-2)9-4-6-10(7-5-9)14(18)19/h4-7H,3,8H2,1-2H3,(H,15,16)",pKa1,4.29,20,,E3bg,Approximate,F28,,,"pentanoic acid, 3-methoxycarbonyl-3-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5866,O=C(O)CCSC(SCCC(=O)O)c1ccccc1,"InChI=1S/C13H16O4S2/c14-11(15)6-8-18-13(19-9-7-12(16)17)10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)(H,16,17)",pKa1,3.95,,I=0.3,,,C11,,,"4,6-Dithianonanedioic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5866,O=C(O)CCSC(SCCC(=O)O)c1ccccc1,"InChI=1S/C13H16O4S2/c14-11(15)6-8-18-13(19-9-7-12(16)17)10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)(H,16,17)",pKa1,3.98,,I=0.05,,,C11,,,"4,6-Dithianonanedioic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5866,O=C(O)CCSC(SCCC(=O)O)c1ccccc1,"InChI=1S/C13H16O4S2/c14-11(15)6-8-18-13(19-9-7-12(16)17)10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)(H,16,17)",pKa2,4.76,,I=0.05,,,C11,,,"4,6-Dithianonanedioic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5866,O=C(O)CCSC(SCCC(=O)O)c1ccccc1,"InChI=1S/C13H16O4S2/c14-11(15)6-8-18-13(19-9-7-12(16)17)10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)(H,16,17)",pKa2,4.73,,I=0.1,,,C11,,,"4,6-Dithianonanedioic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5867,CCOC(=O)C(C(=O)OCC)C1NC(=O)Nc2nccnc21,"InChI=1S/C13H16N4O5/c1-3-21-11(18)7(12(19)22-4-2)8-9-10(15-6-5-14-9)17-13(20)16-8/h5-8H,3-4H2,1-2H3,(H2,15,16,17,20)",pKa1,11.43,20,"C=0.0001 in 0.01M buffer -(Anion hydrolyses readily)",O5,Uncertain,A27,,,"Diethyl 2-(1,2,3,4-tetrahydro-2-oxopteridin-4-yl)propanedioate",['manual_inconsistent'],1,"Pteridine, 4-bis(ethoxycarbonyl)methyl-3,4-dihydro-2-hydroxy",serjeant,,A,, -serjeant5868,NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H17N3O4/c14-13(20)15-8-4-7-10(12(18)19)16-11(17)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,16,17)(H,18,19)(H3,14,15,20)",pKa1,3.49,25,I=0.3,O5,Approximate,W35,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pentanoic acid, 2-benzoylamino-5-ureido",serjeant,,A,, -serjeant5868,NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H17N3O4/c14-13(20)15-8-4-7-10(12(18)19)16-11(17)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,16,17)(H,18,19)(H3,14,15,20)",pKa1,3.57,25,I=0.03,O5,Uncertain,W35,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pentanoic acid, 2-benzoylamino-5-ureido",serjeant,,A,25 (assumed), -serjeant5868,NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H17N3O4/c14-13(20)15-8-4-7-10(12(18)19)16-11(17)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,16,17)(H,18,19)(H3,14,15,20)",pKa1,3.57,25,I=0.3,E3bg,Uncertain,W35,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pentanoic acid, 2-benzoylamino-5-ureido",serjeant,,A,25 (assumed), -serjeant5868,NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H17N3O4/c14-13(20)15-8-4-7-10(12(18)19)16-11(17)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,16,17)(H,18,19)(H3,14,15,20)",pKa1,3.6,25,I=0.03,E3bg,Uncertain,W35,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pentanoic acid, 2-benzoylamino-5-ureido",serjeant,,A,25 (assumed), -serjeant5869,N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1",pKaH1,3.24,25,I=0.3,O5,Approximate,W23,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-imino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,α-N-benzoyl-L-arginine,serjeant,,A,, -serjeant5869,N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1",pKaH1,3.38,40,I=0.3(KCl),E3bg,Approximate,S84,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-imino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,α-N-benzoyl-L-arginine,serjeant,,A,, -serjeant5869,N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1",pKaH1,3.4,25,I=0.3(KCl),O5,Uncertain,S54,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-imino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,α-N-benzoyl-L-arginine,serjeant,,A,, -serjeant5870,CCN(CC)CCOc1ccccc1C(=O)NO,"InChI=1S/C13H20N2O3/c1-3-15(4-2)9-10-18-12-8-6-5-7-11(12)13(16)14-17/h5-8,17H,3-4,9-10H2,1-2H3,(H,14,16)",pKa1,8.42,30,"C=0.01, I=0.1 (KCl), mixed constant",E3bg,Approximate,E18,,,"benzohydroxamic acid, 2-(2-diethylamino)ethoxy-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant5871,C=C(C)CC1(CC(C)CC)C(=O)NC(=O)NC1=O,"InChI=1S/C13H20N2O3/c1-5-9(4)7-13(6-8(2)3)10(16)14-12(18)15-11(13)17/h9H,2,5-7H2,1,3-4H3,(H2,14,15,16,17,18)",pKa1,7.98,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-methylallyl)-5-(2-methylbutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5872,CN(C)Cc1c(O)c(O)c(O)c(CN(C)C)c1C(=O)O,"InChI=1S/C13H20N2O5/c1-14(2)5-7-9(13(19)20)8(6-15(3)4)11(17)12(18)10(7)16/h16-18H,5-6H2,1-4H3,(H,19,20)",pKa2,6.95,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"benzoic acid, 2,6-bis(dimethylaminomethyl)-3,4,5-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5874,CN(C)Cc1cc(C(C)(C)C)ccc1O,"InChI=1S/C13H21NO/c1-13(2,3)11-6-7-12(15)10(8-11)9-14(4)5/h6-8,15H,9H2,1-5H3",pKa1,8.59,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 4-tert-butyl-2-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5875,Cc1cc(CN(C)C)c(O)c(CN(C)C)c1,"InChI=1S/C13H22N2O/c1-10-6-11(8-14(2)3)13(16)12(7-10)9-15(4)5/h6-7,16H,8-9H2,1-5H3",pKa1,6.45,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2,6-bis(dimethylaminomethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5876,COc1cc(CN(C)C)c(O)c(CN(C)C)c1,"InChI=1S/C13H22N2O2/c1-14(2)8-10-6-12(17-5)7-11(13(10)16)9-15(3)4/h6-7,16H,8-9H2,1-5H3",pKa1,6.33,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2,6-bis(dimethylaminomethyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5879,CC1=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C(Cl)C1=O,"InChI=1S/C13H8Cl3NO2/c1-6-2-7(3-9(14)12(6)18)17-8-4-10(15)13(19)11(16)5-8/h2-5,19H,1H3",pKa1,5.5,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2-chloro-4-(3,5-dichloro-4-hydroxyphenyl)imino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant5880,O=C(O)c1cc([N+](=O)[O-])c(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c1,"InChI=1S/C13H8ClN3O6/c14-8-1-3-9(4-2-8)15-12-10(16(20)21)5-7(13(18)19)6-11(12)17(22)23/h1-6,15H,(H,18,19)",pK(NH),13.42,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 4-(4-chloroanilino)-3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant5881,Oc1c(N=Nc2nccs2)ccc2ccccc12,"InChI=1S/C13H9N3OS/c17-12-10-4-2-1-3-9(10)5-6-11(12)15-16-13-14-7-8-18-13/h1-8,17H",pKaH1,0.88,20,I=0.05(NaClO4),O5,Approximate,N16,,,"1-Naphthol, 2-(1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5881,Oc1c(N=Nc2nccs2)ccc2ccccc12,"InChI=1S/C13H9N3OS/c17-12-10-4-2-1-3-9(10)5-6-11(12)15-16-13-14-7-8-18-13/h1-8,17H",pKa1,9.1,20,I=0.05(NaClO4),O5,Approximate,N16,,,"1-Naphthol, 2-(1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5882,Oc1ccc2ccccc2c1N=Nc1nccs1,"InChI=1S/C13H9N3OS/c17-11-6-5-9-3-1-2-4-10(9)12(11)15-16-13-14-7-8-18-13/h1-8,17H",pKa1,8.94,,C=0.001,O,Uncertain,B183,,,"2-Naphthol, 1-(1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5883,Cc1cc(O)ccc1N=C1C=C(Cl)C(=O)C(Cl)=C1,"InChI=1S/C13H9Cl2NO2/c1-7-4-9(17)2-3-12(7)16-8-5-10(14)13(18)11(15)6-8/h2-6,17H,1H3",pKa1,5.9,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(4-hydroxy-2-methylphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant5884,CC1=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=CC1=O,"InChI=1S/C13H9Cl2NO2/c1-7-4-8(2-3-12(7)17)16-9-5-10(14)13(18)11(15)6-9/h2-6,18H,1H3",pKa1,5.7,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant5885,CC1=CC(=Nc2cc(Br)c(O)c(Br)c2)C=CC1=O,"InChI=1S/C13H9Br2NO2/c1-7-4-8(2-3-12(7)17)16-9-5-10(14)13(18)11(15)6-9/h2-6,18H,1H3",pKa1,5.4,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant5886,CC1=CC(=O)C=CC1=Nc1cc(Br)c(O)c(Br)c1,"InChI=1S/C13H9Br2NO2/c1-7-4-9(17)2-3-12(7)16-8-5-10(14)13(18)11(15)6-8/h2-6,18H,1H3",pKa1,5.6,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant5887,Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1,"InChI=1S/C13H9N3O2S/c17-8-5-6-9(11(18)7-8)15-16-13-14-10-3-1-2-4-12(10)19-13/h1-7,17-18H",pKaH1(NH),3.4,,,O,,B186,,,"1,3-Benzenediol, 4-(2-benzothiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5887,Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1,"InChI=1S/C13H9N3O2S/c17-8-5-6-9(11(18)7-8)15-16-13-14-10-3-1-2-4-12(10)19-13/h1-7,17-18H",pKa1,5.79,,,O,,B186,,,"1,3-Benzenediol, 4-(2-benzothiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5887,Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1,"InChI=1S/C13H9N3O2S/c17-8-5-6-9(11(18)7-8)15-16-13-14-10-3-1-2-4-12(10)19-13/h1-7,17-18H",pKa2,10.27,,,O,,B186,,,"1,3-Benzenediol, 4-(2-benzothiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5888,COc1cc(O)ccc1N=C1C=C(Cl)C(=O)C(Cl)=C1,"InChI=1S/C13H9Cl2NO3/c1-19-12-6-8(17)2-3-11(12)16-7-4-9(14)13(18)10(15)5-7/h2-6,17H,1H3",pKa1,6.2,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(4-hydroxy-2-methoxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant5889,COC1=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=CC1=O,"InChI=1S/C13H9Cl2NO3/c1-19-12-6-7(2-3-11(12)17)16-8-4-9(14)13(18)10(15)5-8/h2-6,18H,1H3",pKa1,5.6,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant5890,COC1=CC(=Nc2cc(Br)c(O)c(Br)c2)C=CC1=O,"InChI=1S/C13H9Br2NO3/c1-19-12-6-7(2-3-11(12)17)16-8-4-9(14)13(18)10(15)5-8/h2-6,18H,1H3",pKa1,6,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant5891,O=C(O)c1cc(N=Nc2ccc(Cl)cc2)ccc1O,"InChI=1S/C13H9ClN2O3/c14-8-1-3-9(4-2-8)15-16-10-5-6-12(17)11(7-10)13(18)19/h1-7,17H,(H,18,19)",pKa1,2.5,,,O5,,M108,,,"benzoic acid, 5-(4-chlorophenylazo)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5891,O=C(O)c1cc(N=Nc2ccc(Cl)cc2)ccc1O,"InChI=1S/C13H9ClN2O3/c14-8-1-3-9(4-2-8)15-16-10-5-6-12(17)11(7-10)13(18)19/h1-7,17H,(H,18,19)",pKa2,11.56,,,O5,,M108,,,"benzoic acid, 5-(4-chlorophenylazo)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5892,O=C(O)c1cc(N=Nc2ccc(Br)cc2)ccc1O,"InChI=1S/C13H9BrN2O3/c14-8-1-3-9(4-2-8)15-16-10-5-6-12(17)11(7-10)13(18)19/h1-7,17H,(H,18,19)",pKa2,11.45,,,O5,,M108,,,"benzoic acid, 5-(4-bromophenylazo)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5893,O=C(O)c1cc(N=Nc2ccc(I)cc2)ccc1O,"InChI=1S/C13H9IN2O3/c14-8-1-3-9(4-2-8)15-16-10-5-6-12(17)11(7-10)13(18)19/h1-7,17H,(H,18,19)",pKa2,11.36,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(4-iodophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5894,O=C(Nc1ccc([N+](=O)[O-])cc1)Oc1ccc(Cl)cc1,"InChI=1S/C13H9ClN2O4/c14-9-1-7-12(8-2-9)20-13(17)15-10-3-5-11(6-4-10)16(18)19/h1-8H,(H,15,17)",pKa1,12.3,25,I=1.0(KCl),O5,Uncertain,H26,,,"4-Chlorophenyl, 4-nitroanilinomethanoate-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant5896,O=S(=O)(O)c1ccc2c(N=Nc3nccs3)c(O)ccc2c1,"InChI=1S/C13H9N3O4S2/c17-11-4-1-8-7-9(22(18,19)20)2-3-10(8)12(11)15-16-13-14-5-6-21-13/h1-7,17H,(H,18,19,20)",pKa1,8.38,25,Mixed constant,E3bg,Uncertain,N30,,,"2-Naphthalenesulphonic acid, 6-hydroxy-5-(1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, -serjeant5897,O=S(=O)(O)c1ccc2c(N=Nc3nccs3)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C13H9N3O7S3/c17-12-10(26(21,22)23)6-7-5-8(25(18,19)20)1-2-9(7)11(12)15-16-13-14-3-4-24-13/h1-6,17H,(H,18,19,20)(H,21,22,23)",pKa3,7.65,,Conditions not stated,O5,Uncertain,B184,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5898,O=C(Nc1ccc(O)cc1)c1ccc(Cl)cc1,"InChI=1S/C13H10ClNO2/c14-10-3-1-9(2-4-10)13(17)15-11-5-7-12(16)8-6-11/h1-8,16H,(H,15,17)",pKa1,9.5,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, 4-chloro-N-(4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5899,O=C(c1ccccc1Cl)N(O)c1ccccc1,"InChI=1S/C13H10ClNO2/c14-12-9-5-4-8-11(12)13(16)15(17)10-6-2-1-3-7-10/h1-9,17H",pKa1,7.6,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, 2-chloro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5900,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O,"InChI=1S/C13H10N2O6S/c16-12-6-3-9(7-11(12)13(17)18)15-14-8-1-4-10(5-2-8)22(19,20)21/h1-7,16H,(H,17,18)(H,19,20,21)",pKa1,2.38,25,"I=0.1(KNO3), mixed constants",E3bg,Approximate,N119,,,"benzoic acid, 2-hydroxy-5-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5900,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O,"InChI=1S/C13H10N2O6S/c16-12-6-3-9(7-11(12)13(17)18)15-14-8-1-4-10(5-2-8)22(19,20)21/h1-7,16H,(H,17,18)(H,19,20,21)",pKa2,11.04,25,"I=0.1(KNO3), mixed constants",E3bg,Approximate,N119,,,"benzoic acid, 2-hydroxy-5-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5901,Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1,"InChI=1S/C13H11ClN2O/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,15H2,(H,16,17)",pKa1,4.54,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-aminophenyl)-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5902,O=C(O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,"InChI=1S/C13H11NO4S/c15-13(16)10-6-8-11(9-7-10)14-19(17,18)12-4-2-1-3-5-12/h1-9,14H,(H,15,16)",pK(SO2NH),7.75,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzoic acid, 4-phenylsulfonylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant5903,O=C(O)c1ccc(NS(=O)(=O)c2ccccc2)cc1O,"InChI=1S/C13H11NO5S/c15-12-8-9(6-7-11(12)13(16)17)14-20(18,19)10-4-2-1-3-5-10/h1-8,14-15H,(H,16,17)",pK(SO2NH),7.61,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzoic acid, 2-hydroxy-4-phenylsulfonylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant5904,O=S(=O)(O)C(N=Nc1ccccc1)=NNc1ccccc1,"InChI=1S/C13H12N4O3S/c18-21(19,20)13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,18,19,20)",pKa1(SO3H),-0.92,25,"C=0.00002 in aq. HClO4 solutions, Ho scale",O6,Uncertain,I17,,,"formazan-3-sulfonic acid, 1,5-diphenyl-",['manual_no_smiles'],1,,serjeant,,A,,HClO4 -serjeant5904,O=S(=O)(O)C(N=Nc1ccccc1)=NNc1ccccc1,"InChI=1S/C13H12N4O3S/c18-21(19,20)13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,18,19,20)",pKa2(NH),12.9,25,C=0.00002,O7,Uncertain,I17,,,"formazan-3-sulfonic acid, 1,5-diphenyl-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant5905,O=C(NP(=O)(O)Oc1ccccc1)c1ccccc1,"InChI=1S/C13H12NO4P/c15-13(11-7-3-1-4-8-11)14-19(16,17)18-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16,17)",pKaH1,1.9,30,"I=0.1 (KCl), 10% acetone, mixed constants",E3bg,Uncertain,Z9,, Solutions of monocyclohexyl ammonium salt used,Phenyl hydrogen N-benzoylphosphoramidate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5905,O=C(NP(=O)(O)Oc1ccccc1)c1ccccc1,"InChI=1S/C13H12NO4P/c15-13(11-7-3-1-4-8-11)14-19(16,17)18-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16,17)",pKa1,13.4,30,"I=0.1 (KCl), 10% acetone, mixed constants",O5,Uncertain,Z9,, Solutions of monocyclohexyl ammonium salt used,Phenyl hydrogen N-benzoylphosphoramidate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,30 (assumed), -serjeant5906,Cc1ccc(N=Nc2cc(S(=O)(=O)O)ccc2O)cc1,"InChI=1S/C13H12N2O4S/c1-9-2-4-10(5-3-9)14-15-12-8-11(20(17,18)19)6-7-13(12)16/h2-8,16H,1H3,(H,17,18,19)",pKa1,7.72,not_stated,"C=0.00005, mixed constant",O5,Uncertain,M20,,,"benzenesulfonic acid, 4-hydroxy-3-(p-tolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5907,Cc1ccc(O)c(N=Nc2ccc(S(=O)(=O)O)cc2)c1,"InChI=1S/C13H12N2O4S/c1-9-2-7-13(16)12(8-9)15-14-10-3-5-11(6-4-10)20(17,18)19/h2-8,16H,1H3,(H,17,18,19)",pKa1,8.75,not_stated,"C=0.00005, mixed constant",O5,Uncertain,M20,,,"benzenesulfonic acid, 4-(2-hydroxy-5-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5908,C[n+]1ccccc1C(=NO)c1ccccc1.[I-],"InChI=1S/C13H12N2O.HI/c1-15-10-6-5-9-12(15)13(14-16)11-7-3-2-4-8-11;/h2-10H,1H3;1H",pKa1,8.7,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 2-(α-hydroxyiminobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5909,Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1,"InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3",pKa1,8.46,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, 4-methyl-N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5910,Cc1ccc(NS(=O)(=O)c2ccccc2)cc1,"InChI=1S/C13H13NO2S/c1-11-7-9-12(10-8-11)14-17(15,16)13-5-3-2-4-6-13/h2-10,14H,1H3",pKa1,8.64,20,"C=0.0001, I=0.1 (KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, N-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5912,COc1ccc(S(=O)(=O)Nc2ccccc2)cc1,"InChI=1S/C13H13NO3S/c1-17-12-7-9-13(10-8-12)18(15,16)14-11-5-3-2-4-6-11/h2-10,14H,1H3",pKa1,8.66,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, 4-methoxy-N-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant5913,COc1ccc(NS(=O)(=O)c2ccccc2)cc1,"InChI=1S/C13H13NO3S/c1-17-12-9-7-11(8-10-12)14-18(15,16)13-5-3-2-4-6-13/h2-10,14H,1H3",pKa1,8.7,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,V33,,,"benzenesulfonamide, N-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5915,Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1,"InChI=1S/C13H14N2O2S/c1-10-3-2-4-12(9-10)15-18(16,17)13-7-5-11(14)6-8-13/h2-9,15H,14H2,1H3",pK(NH),9.05,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(m-tolyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,27+2, -serjeant5916,Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1,"InChI=1S/C13H14N2O2S/c1-10-2-6-12(7-3-10)15-18(16,17)13-8-4-11(14)5-9-13/h2-9,15H,14H2,1H3",pK(NH),9.25,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(p-tolyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,27+2, -serjeant5917,COc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1,"InChI=1S/C13H14N2O3S/c1-18-12-4-2-3-11(9-12)15-19(16,17)13-7-5-10(14)6-8-13/h2-9,15H,14H2,1H3",pK(NH),8.72,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(3-methoxyphenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,27+2, -serjeant5918,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1,"InChI=1S/C13H14N2O3S/c1-18-12-6-4-11(5-7-12)15-19(16,17)13-8-2-10(14)3-9-13/h2-9,15H,14H2,1H3",pK(NH),9.34,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(4-methoxyphenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,27+2, -serjeant5919,O=C(NCC(=O)N1CSCC1C(=O)O)c1ccccc1,"InChI=1S/C13H14N2O4S/c16-11(15-8-20-7-10(15)13(18)19)6-14-12(17)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,18,19)",pK(COOH),3.9,not_stated,I=0.1(KCl),E3bg,Uncertain,W13,,,"thiazolidine-4-carboxylic acid, 3-benzoylaminoacetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant5920,C=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O,"InChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,6H,1,3-5,7-8H2,(H2,14,15,16,17,18)",pKa1,7.09,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-allyl-5-cyclohexen-1-yl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5920,C=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O,"InChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,6H,1,3-5,7-8H2,(H2,14,15,16,17,18)",pKa2,11.71,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-allyl-5-cyclohexen-1-yl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol -serjeant5923,O=S(=O)(O)c1ccc2c(N=Nc3ncc(Br)s3)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C13H8BrN3O7S3/c14-10-5-15-13(25-10)17-16-11-8-2-1-7(26(19,20)21)3-6(8)4-9(12(11)18)27(22,23)24/h1-5,18H,(H,19,20,21)(H,22,23,24)",pKa3,7.23,,Conditions not stated,O5,Uncertain,B184,,,"2,7-Naphthalenedisulfonic acid, 4-(5-bromo-1,3-thiazol-2-ylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5924,N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1,"InChI=1S/C14H5N5/c15-5-12(6-16)10-1-3-11(4-2-10)14(9-19)13(7-17)8-18/h1-4,12H",pKa1,0.71,1,,O6,Approximate,B118,,,"1,1,2-Ethenetricarbonitrile, 2-(4-dicyanomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,Williams Blue,serjeant,,A,, -serjeant5924,N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1,"InChI=1S/C14H5N5/c15-5-12(6-16)10-1-3-11(4-2-10)14(9-19)13(7-17)8-18/h1-4,12H",pKa1,0.75,10,,O6,Approximate,B118,,,"1,1,2-Ethenetricarbonitrile, 2-(4-dicyanomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,Williams Blue,serjeant,,A,, -serjeant5924,N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1,"InChI=1S/C14H5N5/c15-5-12(6-16)10-1-3-11(4-2-10)14(9-19)13(7-17)8-18/h1-4,12H",pKa1,0.75,25,Thermodynamic quantities are derived from these results,O6,Approximate,B118,,,"1,1,2-Ethenetricarbonitrile, 2-(4-dicyanomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,Williams Blue,serjeant,,A,, -serjeant5924,N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1,"InChI=1S/C14H5N5/c15-5-12(6-16)10-1-3-11(4-2-10)14(9-19)13(7-17)8-18/h1-4,12H",pKa1,0.77,40,Thermodynamic quantities are derived from these results,O6,Approximate,B118,,,"1,1,2-Ethenetricarbonitrile, 2-(4-dicyanomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,Williams Blue,serjeant,,A,, -serjeant5925,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,"InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H",pKa1,7.45,25,"C=0.00001, I=0.15",O5,Uncertain,G18,,,"9,10-Anthraquinone, 1,2-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, -serjeant5925,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,"InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H",pKa2,11.8,25,"C=0.00001, I=0.15",O5,Uncertain,G18,,,"9,10-Anthraquinone, 1,2-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, -serjeant5926,O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21,"InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H",pKa1,9.9,25,"C=0.00001, I=0.065",O5,Uncertain,G18,,,"9,10-Anthraquinone, 1,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, -serjeant5926,O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21,"InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H",pKa2,11.18,25,"C=0.00001, I=0.065",O5,Uncertain,G18,,,"9,10-Anthraquinone, 1,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, -serjeant5927,O=C1c2cccc(O)c2C(=O)c2cccc(O)c21,"InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H",pKa1,9.49,25,"C=0.00001, I=0.065",O5,Uncertain,G18,,,"1,10-Anthraquinone, 1,5-dihydroxy-",['manual_no_smiles'],1,,serjeant,,A,25+1, -serjeant5927,O=C1c2cccc(O)c2C(=O)c2cccc(O)c21,"InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H",pKa2,11.05,25,"C=0.00001, I=0.065",O5,Uncertain,G18,,,"1,10-Anthraquinone, 1,5-dihydroxy-",['manual_no_smiles'],1,,serjeant,,A,25+1, -serjeant5928,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,"InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H",pKa1,8.3,25,"C=0.00001, I=0.065",O5,Uncertain,G18,,,"9,10-Antiraquinone, 1,8-dihydroxy-",['manual_no_smiles'],1,,serjeant,,A,25+1, -serjeant5928,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,"InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H",pKa2,12.46,25,"C=0.00001, I=0.065",O5,Uncertain,G18,,,"9,10-Antiraquinone, 1,8-dihydroxy-",['manual_no_smiles'],1,,serjeant,,A,25+1, -serjeant5929,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21,"InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H",pKa1,6.22,25,"C=0.00001, I=0.2",O5,Uncertain,G18,,,"9,10-Anthraquinone, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, -serjeant5929,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21,"InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H",pKa2,8.28,25,"C=0.00001, I=0.2",O5,Uncertain,G18,,,"9,10-Anthraquinone, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, -serjeant5930,O=C(O)c1ccccc1C(=O)c1ccccc1,"InChI=1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17)",pKa1,3.536,25,,"C2, R1c",Reliable,B122,,,"benzoic acid, 2-benzoyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5931,O=C1c2ccccc2C(=O)C1Cc1ccco1,"InChI=1S/C14H10O3/c15-13-10-5-1-2-6-11(10)14(16)12(13)8-9-4-3-7-17-9/h1-7,12H,8H2",pKa1,5.71,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-furfuryl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant5932,CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O,"InChI=1S/C14H10O6/c1-5-3-7(15)9(13(19)11(5)17)10-8(16)4-6(2)12(18)14(10)20/h3-4,19-20H,1-2H3",pKa1,3.02,20,"C=0.0001, mixed constants",O5,Approximate,M128,,,"2,2'-Bi-p-benzoquinone, 3,3'-dihydroxy-5,5'-dimethyl-",['manual_inconsistent'],1,Phenicin,serjeant,,A,, -serjeant5932,CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O,"InChI=1S/C14H10O6/c1-5-3-7(15)9(13(19)11(5)17)10-8(16)4-6(2)12(18)14(10)20/h3-4,19-20H,1-2H3",pKa2,5.95,20,"C=0.0001, mixed constants",O5,Approximate,M128,,,"2,2'-Bi-p-benzoquinone, 3,3'-dihydroxy-5,5'-dimethyl-",['manual_inconsistent'],1,Phenicin,serjeant,,A,, -serjeant5933,CC1=C(C2C(=O)C=C(O)C(=O)C2C)C(=O)C=C(O)C1=O,"InChI=1S/C14H12O6/c1-5-11(7(15)3-9(17)13(5)19)12-6(2)14(20)10(18)4-8(12)16/h3-5,11,17-18H,1-2H3",pKa1,3.93,20,"C=0.02, mixed constants",E3bg,Uncertain,M128,,,"2,2'-Bi-p-benzoquinone, 5,5'-dihydroxy-3,3-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5933,CC1=C(C2C(=O)C=C(O)C(=O)C2C)C(=O)C=C(O)C1=O,"InChI=1S/C14H12O6/c1-5-11(7(15)3-9(17)13(5)19)12-6(2)14(20)10(18)4-8(12)16/h3-5,11,17-18H,1-2H3",pKa2,4.79,20,"C=0.02, mixed constants",E3bg,Uncertain,M128,,,"2,2'-Bi-p-benzoquinone, 5,5'-dihydroxy-3,3-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5934,CC(=O)c1cccc(-c2ccccc2O)c1,"InChI=1S/C14H12O2/c1-10(15)11-5-4-6-12(9-11)13-7-2-3-8-14(13)16/h2-9,16H,1H3",pKa1,10.91,,,E,,D49,,,"biphenyl-2-ol, 3'-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5935,CC(=O)c1ccc(-c2ccccc2O)cc1,"InChI=1S/C14H12O2/c1-10(15)11-6-8-12(9-7-11)13-4-2-3-5-14(13)16/h2-9,16H,1H3",pKa1,10.78,,,E,,D49,,,"biphenyl-2-ol, 4'-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5936,CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C(O)C1=O,"InChI=1S/C14H12O5/c1-6-3-8(15)4-9(16)12(6)13-7(2)14(19)11(18)5-10(13)17/h3-5,15-16,18H,1-2H3",pKa1,4.37,20,"C=0.0001, mixed constants",O5,Approximate,N128,,,"2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-(2,4-dihydroxy-6-methylphenyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5936,CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C(O)C1=O,"InChI=1S/C14H12O5/c1-6-3-8(15)4-9(16)12(6)13-7(2)14(19)11(18)5-10(13)17/h3-5,15-16,18H,1-2H3",pKa2,9.49,20,"C=0.0001, mixed constants",O5,Approximate,N128,,,"2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-(2,4-dihydroxy-6-methylphenyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5937,CCOc1ccc(-c2ccccc2O)cc1,"InChI=1S/C14H14O2/c1-2-16-12-9-7-11(8-10-12)13-5-3-4-6-14(13)15/h3-10,15H,2H2,1H3",pKa1,11.39,,,E,,D49,,,"biphenyl-2-ol, 4'-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5938,CC(C)CC(=O)C1C(=O)c2ccccc2C1=O,"InChI=1S/C14H14O3/c1-8(2)7-11(15)12-13(16)9-5-3-4-6-10(9)14(12)17/h3-6,8,12H,7H2,1-2H3",pKa1,3.3,18,"1% ethanol, mixed constant",O5 or E3d,Uncertain,W25,,,"1,3-Indandione, 2-isovaleryl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,18+2,1% ethanol -serjeant5939,CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O,"InChI=1S/C14H14O3/c1-14(2,3)13(17)10-11(15)8-6-4-5-7-9(8)12(10)16/h4-7,10H,1-3H3",pKa1,4.19,,,O,,T68,,,"1,3-Indandione, 2-pivaloyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5940,CCc1cc2c(C)cc(=O)oc2c(C(C)=O)c1O,"InChI=1S/C14H14O4/c1-4-9-6-10-7(2)5-11(16)18-14(10)12(8(3)15)13(9)17/h5-6,17H,4H2,1-3H3",pKa1,7.65,25,C=0.0001,O5,Approximate,M63,,,"2H-Benzopyran-2-one, 8-acetyl-6-ethyl-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5942,Cc1cc(O)cc(O)c1-c1c(C)cc(O)cc1O,"InChI=1S/C14H14O4/c1-7-3-9(15)5-11(17)13(7)14-8(2)4-10(16)6-12(14)18/h3-6,15-18H,1-2H3",pKa1,9.34,20,"C=0.02, mixed constants",E3bg,Uncertain,M128,,,"2,2',4,4'-Biphenyltetrol, 6,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5942,Cc1cc(O)cc(O)c1-c1c(C)cc(O)cc1O,"InChI=1S/C14H14O4/c1-7-3-9(15)5-11(17)13(7)14-8(2)4-10(16)6-12(14)18/h3-6,15-18H,1-2H3",pKa2,10.45,20,"C=0.02, mixed constants",E3bg,Uncertain,M128,,,"2,2',4,4'-Biphenyltetrol, 6,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5942,Cc1cc(O)cc(O)c1-c1c(C)cc(O)cc1O,"InChI=1S/C14H14O4/c1-7-3-9(15)5-11(17)13(7)14-8(2)4-10(16)6-12(14)18/h3-6,15-18H,1-2H3",pKa3,11.45,20,"C=0.02, mixed constants",E3bg,Very uncertain,M128,,,"2,2',4,4'-Biphenyltetrol, 6,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,20 (assumed), -serjeant5943,O=C(O)c1ccc(C23CCCCC2C3)cc1,"InChI=1S/C14H16O2/c15-13(16)10-4-6-11(7-5-10)14-8-2-1-3-12(14)9-14/h4-7,12H,1-3,8-9H2,(H,15,16)",pKa1,4.16,,Conditions not stated,O5,Uncertain,S62,,,"benzoic acid, 4-(bicyclo[4.1.0]hept-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5944,CCCC(CC(=O)O)(CC(=O)O)c1ccccc1,"InChI=1S/C14H18O4/c1-2-8-14(9-12(15)16,10-13(17)18)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,15,16)(H,17,18)",pKa1,3.88,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-phenyl-3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5944,CCCC(CC(=O)O)(CC(=O)O)c1ccccc1,"InChI=1S/C14H18O4/c1-2-8-14(9-12(15)16,10-13(17)18)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,15,16)(H,17,18)",pKa2,6.94,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-phenyl-3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5945,CC(C)(C)c1ccc(O)c(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3",pKa1,11.72,20,I=0.05,O5,Approximate,D30,,,"phenol, 2,4-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5945,CC(C)(C)c1ccc(O)c(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3",pKa1,11.56,25,I=0.05,O5,Approximate,R39,,,"phenol, 2,4-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5946,CC(C)(C)c1cccc(C(C)(C)C)c1O,"InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3",pKa1,11.7,25,Extrapolated value,,Uncertain,C70,,,"phenol, 2,6-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3",pKa1,10.293,25,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3",pKa1,10.513,10,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3",pKa1,10.431,15,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3",pKa1,10.359,20,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3",pKa1,10.233,30,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3",pKa1,10.176,35,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3",pKa1,10.122,40,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3",pKa1,10.073,45,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3",pKa1,10.023,50,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5948,CC1N=C(C=C2CC(C)(C)CN2)CC1(C)C,"InChI=1S/C14H24N2/c1-10-14(4,5)8-12(16-10)6-11-7-13(2,3)9-15-11/h6,10,15H,7-9H2,1-5H3",pKa1,12.1,,Conditions not stated,,Uncertain,B145,,,"pyrrolidine, 4,4-dimethyl-2-(4,4,5-trimethyl-1-pyrrolin-2-yl)methylene-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5949,CCCCCCCCCCCCCC(=O)O,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",pKa1,6.3,20,Titration of Na-salt below c.m.c,E3bg,Uncertain,N42,,,Tetradecanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Myristic acid,serjeant,,A,, -serjeant5950,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21,"InChI=1S/C14H8O7S/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17/h1-5,15,18H,(H,19,20,21)",pKa1,7.73,25,C=0.0001,O5,Uncertain,I23,,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5950,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21,"InChI=1S/C14H8O7S/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17/h1-5,15,18H,(H,19,20,21)",pKa2,9.68,25,C=0.0001,O5,Uncertain,I23,,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5950,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21,"InChI=1S/C14H8O7S/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17/h1-5,15,18H,(H,19,20,21)",pKa2,8.7,23,"I=0.1(KNO3), mixed constant",O5,Uncertain,O29,,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5950,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21,"InChI=1S/C14H8O7S/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17/h1-5,15,18H,(H,19,20,21)",pKa3,~12,23,"I=0.1(KNO3), mixed constant",O5,Uncertain,O29,,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5951,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,"InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)",pKa2,6.07,20,"(Na-salt=Alizarin S) I=0.1(KNO3), mixed constants",E3bg,Approximate,"B31, B27",, Other values in B28 and O29,"2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5951,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,"InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)",pKa3,11.1,20,"(Na-salt=Alizarin S) I=0.1(KNO3), mixed constants",E3bg,Uncertain,"B31, B27",, Other values in B28 and O29,"2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), -serjeant5951,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,"InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)",pKa2,5.6,25,(Na-salt=Alizarin S) I=0.1-1.00,"O,R4",,B80,, Other values in B28 and O29,"2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5951,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,"InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)",pKa3,11.03,25,(Na-salt=Alizarin S) I=0.1-1.00,"O,R4",,B80,, Other values in B28 and O29,"2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5951,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,"InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)",pKa2,5.49,25,"(Na-salt=Alizarin S) C=0.00002, I=0.5, mixed constants",O5,Approximate,Z10,, Other values in B28 and O29,"2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5951,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,"InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)",pKa3,10.85,25,"(Na-salt=Alizarin S) C=0.00002, I=0.5, mixed constants",O5,Approximate,Z10,, Other values in B28 and O29,"2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5952,Oc1c(N=Nc2ccccn2)ccc2cccnc12,"InChI=1S/C14H10N4O/c19-14-11(17-18-12-5-1-2-8-15-12)7-6-10-4-3-9-16-13(10)14/h1-9,19H",pKa1,7.9,not_stated,Mixed constant,O5,Uncertain,B182,,,"8-Quinolinol, 7-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5953,O=C1c2ccccc2C(=O)C1Cc1cccs1,"InChI=1S/C14H10O2S/c15-13-10-5-1-2-6-11(10)14(16)12(13)8-9-4-3-7-17-9/h1-7,12H,8H2",pKa1,5.73,,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(2-thenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant5954,O=C(O)c1ccccc1NC(=O)c1c(O)cccc1O,"InChI=1S/C14H11NO5/c16-10-6-3-7-11(17)12(10)13(18)15-9-5-2-1-4-8(9)14(19)20/h1-7,16-17H,(H,15,18)(H,19,20)",pKa2,7.8,not_stated,"1% ethanol, mixed constant",O5 or E3d,Uncertain,L9,,,"benzoic acid, 2-(2,6-dihydroxybenzoyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant5955,O=C(O)c1ccc(NC(=O)c2c(O)cccc2O)cc1,"InChI=1S/C14H11NO5/c16-10-2-1-3-11(17)12(10)13(18)15-9-6-4-8(5-7-9)14(19)20/h1-7,16-17H,(H,15,18)(H,19,20)",pKa2,6.6,,"1% ethanol, mixed constant",O5 or E3d,Uncertain,L9,,,"benzoic acid, 4-(2,6-dihydroxybenzoyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant5957,ON=C(C(=NO)c1ccccc1)c1ccccc1,"InChI=1S/C14H12N2O2/c17-15-13(11-7-3-1-4-8-11)14(16-18)12-9-5-2-6-10-12/h1-10,17-18H",pKa1,8.5,25,,E3bg,Uncertain,B10,,,"1,2-Ethanedione dioxime, 1,2-diphenyl-",['manual_inconsistent'],1,Benzil dioxime,serjeant,,A,, -serjeant5958,N#CC1C(=O)NC(=O)C12CCCc1ccccc12,"InChI=1S/C14H12N2O2/c15-8-11-12(17)16-13(18)14(11)7-3-5-9-4-1-2-6-10(9)14/h1-2,4,6,11H,3,5,7H2,(H,16,17,18)",pKa1,6.3,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"spiro[naphthalene-1(2H),3'-pyrrolidine]-4'-carbonitrile, 3,4-dihydro-2',5'-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant5959,Cc1ccccc1N=Nc1ccc(O)c(C(=O)O)c1,"InChI=1S/C14H12N2O3/c1-9-4-2-3-5-12(9)16-15-10-6-7-13(17)11(8-10)14(18)19/h2-8,17H,1H3,(H,18,19)",pKa1,2.12,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(2-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5959,Cc1ccccc1N=Nc1ccc(O)c(C(=O)O)c1,"InChI=1S/C14H12N2O3/c1-9-4-2-3-5-12(9)16-15-10-6-7-13(17)11(8-10)14(18)19/h2-8,17H,1H3,(H,18,19)",pKa2,11.61,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(2-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5960,Cc1cccc(N=Nc2ccc(O)c(C(=O)O)c2)c1,"InChI=1S/C14H12N2O3/c1-9-3-2-4-10(7-9)15-16-11-5-6-13(17)12(8-11)14(18)19/h2-8,17H,1H3,(H,18,19)",pKa2,11.61,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(3-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5961,Cc1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,"InChI=1S/C14H12N2O3/c1-9-2-4-10(5-3-9)15-16-11-6-7-13(17)12(8-11)14(18)19/h2-8,17H,1H3,(H,18,19)",pKa2,11.63,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(4-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5962,Cc1ccc(O)c(N=Nc2ccccc2C(=O)O)c1,"InChI=1S/C14H12N2O3/c1-9-6-7-13(17)12(8-9)16-15-11-5-3-2-4-10(11)14(18)19/h2-8,17H,1H3,(H,18,19)",pKa2,11.4,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"benzoic acid, 2-(2-hydroxy-5-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5964,COc1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,"InChI=1S/C14H12N2O4/c1-20-11-5-2-9(3-6-11)15-16-10-4-7-13(17)12(8-10)14(18)19/h2-8,17H,1H3,(H,18,19)",pKa2,11.62,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(4-methoxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5965,O=[N+]([O-])C(C(c1ccccc1)c1ccccc1)[N+](=O)[O-],"InChI=1S/C14H12N2O4/c17-15(18)14(16(19)20)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H",pKa1,4.97,20,,O5,Approximate,T58a,,,"ethane, 1,1-dinitro-2,2-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5966,O=C(Cc1ccccc1)N(O)c1ccccc1,"InChI=1S/C14H13NO2/c16-14(11-12-7-3-1-4-8-12)15(17)13-9-5-2-6-10-13/h1-10,17H,11H2",pKa1,8.43,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"acetohydroxamic acid, 2,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5966,O=C(Cc1ccccc1)N(O)c1ccccc1,"InChI=1S/C14H13NO2/c16-14(11-12-7-3-1-4-8-12)15(17)13-9-5-2-6-10-13/h1-10,17H,11H2",pKa1,7.87,,Solubility and partition measurements,,,Z6,,,"acetohydroxamic acid, 2,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5967,Cc1ccc(C(=O)Nc2ccc(O)cc2)cc1,"InChI=1S/C14H13NO2/c1-10-2-4-11(5-3-10)14(17)15-12-6-8-13(16)9-7-12/h2-9,16H,1H3,(H,15,17)",pKa1,9.54,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-hydroxyphenyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5968,Cc1ccccc1C(=O)N(O)c1ccccc1,"InChI=1S/C14H13NO2/c1-11-7-5-6-10-13(11)14(16)15(17)12-8-3-2-4-9-12/h2-10,17H,1H3",pKa1,8.08,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, 2-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5968,Cc1ccccc1C(=O)N(O)c1ccccc1,"InChI=1S/C14H13NO2/c1-11-7-5-6-10-13(11)14(16)15(17)12-8-3-2-4-9-12/h2-10,17H,1H3",pKa1,8.41,25,Extrapolated from results in dioxane-water,E3bg,Uncertain,S67,,,"benzohydroxamic acid, 2-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, dioxane-water -serjeant5969,Cc1cccc(C(=O)N(O)c2ccccc2)c1,"InChI=1S/C14H13NO2/c1-11-6-5-7-12(10-11)14(16)15(17)13-8-3-2-4-9-13/h2-10,17H,1H3",pKa1,8.53,25,Extrapolated from results in dioxane-water,E3bg,Uncertain,S67,,,"benzohydroxamic acid, 3-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, dioxane-water -serjeant5970,Cc1ccc(C(=O)N(O)c2ccccc2)cc1,"InChI=1S/C14H13NO2/c1-11-7-9-12(10-8-11)14(16)15(17)13-5-3-2-4-6-13/h2-10,17H,1H3",pKaH1,2.26,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,"benzohydroxamic acid, 4-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5970,Cc1ccc(C(=O)N(O)c2ccccc2)cc1,"InChI=1S/C14H13NO2/c1-11-7-9-12(10-8-11)14(16)15(17)13-5-3-2-4-6-13/h2-10,17H,1H3",pKa1,8.31,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,"benzohydroxamic acid, 4-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5970,Cc1ccc(C(=O)N(O)c2ccccc2)cc1,"InChI=1S/C14H13NO2/c1-11-7-9-12(10-8-11)14(16)15(17)13-5-3-2-4-6-13/h2-10,17H,1H3",pKa1,8.31,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, 4-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5970,Cc1ccc(C(=O)N(O)c2ccccc2)cc1,"InChI=1S/C14H13NO2/c1-11-7-9-12(10-8-11)14(16)15(17)13-5-3-2-4-6-13/h2-10,17H,1H3",pKa1,8.64,25,Extrapolated from results in dioxane-water,E3bg,Uncertain,S67,,,"benzohydroxamic acid, 4-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, dioxane-water -serjeant5972,Cc1cccc(N(O)C(=O)c2ccccc2)c1,"InChI=1S/C14H13NO2/c1-11-6-5-9-13(10-11)15(17)14(16)12-7-3-2-4-8-12/h2-10,17H,1H3",pKa1,8.67,25,Extrapolated from results in dioxane-water,E3bg,Uncertain,S67,,,"benzohydroxamic acid, N-(m-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, dioxane-water -serjeant5973,Cc1ccc(N(O)C(=O)c2ccccc2)cc1,"InChI=1S/C14H13NO2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10,17H,1H3",pKaH1,2.5,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,"benzohydroxamic acid, N-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5973,Cc1ccc(N(O)C(=O)c2ccccc2)cc1,"InChI=1S/C14H13NO2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10,17H,1H3",pKa1,8.27,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,"benzohydroxamic acid, N-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5973,Cc1ccc(N(O)C(=O)c2ccccc2)cc1,"InChI=1S/C14H13NO2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10,17H,1H3",pKa1,8.27,30,"C=0.01, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, N-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5973,Cc1ccc(N(O)C(=O)c2ccccc2)cc1,"InChI=1S/C14H13NO2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10,17H,1H3",pKa1,8.72,25,Extrapolated from results in dioxane-water,E3bg,Uncertain,S67,,,"benzohydroxamic acid, N-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, dioxane-water -serjeant5974,Cc1cc(N=C2C=CC(=O)C=C2)cc(C)c1O,"InChI=1S/C14H13NO2/c1-9-7-12(8-10(2)14(9)17)15-11-3-5-13(16)6-4-11/h3-8,17H,1-2H3",pKa1,8.7,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(4-hydroxy-3,5-dimethylphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant5975,CC(=O)c1ccc(N=NN(O)c2ccccc2)cc1,"InChI=1S/C14H13N3O2/c1-11(18)12-7-9-13(10-8-12)15-16-17(19)14-5-3-2-4-6-14/h2-10,19H,1H3",pKa1,10.96,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"acetophenone, 4-(3-hydroxy-3-phenyltriazeno)-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant5976,COc1ccc(C(=O)Nc2ccc(O)cc2)cc1,"InChI=1S/C14H13NO3/c1-18-13-8-2-10(3-9-13)14(17)15-11-4-6-12(16)7-5-11/h2-9,16H,1H3,(H,15,17)",pKa1,9.55,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-hydroxyphenyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5977,COc1ccc(C(=O)N(O)c2ccccc2)cc1,"InChI=1S/C14H13NO3/c1-18-13-9-7-11(8-10-13)14(16)15(17)12-5-3-2-4-6-12/h2-10,17H,1H3",pKaH1,2.05,30,I=0.1 (11aClO4),E3bg,Approximate,D63,,,"benzohydroxamic acid, 4-methoxy-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant5977,COc1ccc(C(=O)N(O)c2ccccc2)cc1,"InChI=1S/C14H13NO3/c1-18-13-9-7-11(8-10-13)14(16)15(17)12-5-3-2-4-6-12/h2-10,17H,1H3",pKa1,8.15,30,I=0.1 (11aClO4),E3bg,Approximate,D63,,,"benzohydroxamic acid, 4-methoxy-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5977,COc1ccc(C(=O)N(O)c2ccccc2)cc1,"InChI=1S/C14H13NO3/c1-18-13-9-7-11(8-10-13)14(16)15(17)12-5-3-2-4-6-12/h2-10,17H,1H3",pKa1,8.15,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, 4-methoxy-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5978,O=C(O)CP(=O)(c1ccccc1)c1ccccc1,"InChI=1S/C14H13O3P/c15-14(16)11-18(17,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,15,16)",pKa1,3.62,25,"C=0.01, mixed constant",E3bg,Approximate,M52,Value in mixed solvent is also given,,"acetic acid, 2-diphenylphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5979,COc1cc(N=C2C=CC(=O)C=C2)cc(OC)c1O,"InChI=1S/C14H13NO4/c1-18-12-7-10(8-13(19-2)14(12)17)15-9-3-5-11(16)6-4-9/h3-8,17H,1-2H3",pKa1,9,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(4-hydroxy-3,5-dimethoxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant5980,COC(=O)[C-](C(=O)OC)[n+]1cccc2ccccc21,"InChI=1S/C14H13NO4/c1-18-13(16)12(14(17)19-2)15-9-5-7-10-6-3-4-8-11(10)15/h3-9H,1-2H3",pK(isomer mp 197),4.62,,,O5,Uncertain,N31,Values in mixed solvents are also given,,Bis(methoxycarbonyl)quinoliniomethanide,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,other,, -serjeant5980,COC(=O)[C-](C(=O)OC)[n+]1cccc2ccccc21,"InChI=1S/C14H13NO4/c1-18-13(16)12(14(17)19-2)15-9-5-7-10-6-3-4-8-11(10)15/h3-9H,1-2H3",pK(isomer mp 213),3.82,,,O5,Uncertain,N31,Values in mixed solvents are also given,,Bis(methoxycarbonyl)quinoliniomethanide,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,other,, -serjeant5981,COC(=O)[C-](C(=O)OC)c1[nH+]ccc2ccccc12,"InChI=1S/C14H12NO4/c1-18-13(16)11(14(17)19-2)12-10-6-4-3-5-9(10)7-8-15-12/h3-8H,1-2H3/q-1/p+1",pKa1,5.2,,,O5,Uncertain,N31,Values in mixed solvents are also given,,Bis(methoxycarbonyl)isoquinoliniomethanide,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5982,NNC(=O)C(c1ccccc1)c1ccccc1,"InChI=1S/C14H14N2O/c15-16-14(17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,15H2,(H,16,17)",pKa1,2.98,25,Mixed constant(?),E3bg,Uncertain,"T43, T44",,,"acetohydrazide, 2,2-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5982,NNC(=O)C(c1ccccc1)c1ccccc1,"InChI=1S/C14H14N2O/c15-16-14(17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,15H2,(H,16,17)",pKa2(NH),13,25,Mixed constant(?),O5,Uncertain,"T43, T44",,,"acetohydrazide, 2,2-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5983,Cc1ccc(C(=O)Nc2ccc(N)cc2)cc1,"InChI=1S/C14H14N2O/c1-10-2-4-11(5-3-10)14(17)16-13-8-6-12(15)7-9-13/h2-9H,15H2,1H3,(H,16,17)",pKa1,4.52,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-aminophenyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5984,COc1ccc(C(=O)Nc2ccc(N)cc2)cc1,"InChI=1S/C14H14N2O2/c1-18-13-8-2-10(3-9-13)14(17)16-12-6-4-11(15)5-7-12/h2-9H,15H2,1H3,(H,16,17)",pKa1,4.62,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-aminophenyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5985,CC(=O)Nc1ccc(N=NN(O)c2ccccc2)cc1,"InChI=1S/C14H14N4O2/c1-11(19)15-12-7-9-13(10-8-12)16-17-18(20)14-5-3-2-4-6-14/h2-10,20H,1H3,(H,15,19)",pK(OH),11.66,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"acetamide, N-[4-(3-hydroxy-3-phenyltriazeno)phenyl]-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,other,, -serjeant5986,C=CCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C14H14N2O3/c1-2-8-14(9-10-6-4-3-5-7-10)11(17)15-13(19)16-12(14)18/h2-7H,1,8-9H2,(H2,15,16,17,18,19)",pKa1,7.21,25,"C=0.005, mixed constant",E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-allyl-5-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5987,NC(=O)C(Cc1cn(-c2ccccc2)c(=O)[nH]c1=O)C(N)=O,"InChI=1S/C14H14N4O4/c15-11(19)10(12(16)20)6-8-7-18(14(22)17-13(8)21)9-4-2-1-3-5-9/h1-5,7,10H,6H2,(H2,15,19)(H2,16,20)(H,17,21,22)",pKa1,6.18,20,"C=0.005, mixed constant",O5,Approximate,B142,,,"propanediamide, 2-[(phenyl)-(1,2,3,4-tetrahydro-2,4-dioxopyrimidin-5-yl)]methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5987,NC(=O)C(Cc1cn(-c2ccccc2)c(=O)[nH]c1=O)C(N)=O,"InChI=1S/C14H14N4O4/c15-11(19)10(12(16)20)6-8-7-18(14(22)17-13(8)21)9-4-2-1-3-5-9/h1-5,7,10H,6H2,(H2,15,19)(H2,16,20)(H,17,21,22)",pKa2,13.21,20,"C=0.005, mixed constant",O6,Uncertain,B142,,,"propanediamide, 2-[(phenyl)-(1,2,3,4-tetrahydro-2,4-dioxopyrimidin-5-yl)]methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant5988,Cc1ccc(N=NN(O)c2ccc(C)cc2)cc1,"InChI=1S/C14H15N3O/c1-11-3-7-13(8-4-11)15-16-17(18)14-9-5-12(2)6-10-14/h3-10,18H,1-2H3",pKa1,12.18,25,"C=0.00004, I=0.1 (KCl), mixed constant",O5,Approximate,"P89, P91",,,"triazen-3-ol, 1,3-bis(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5989,Cc1ccc(P(=O)(O)c2ccc(C)cc2)cc1,"InChI=1S/C14H15O2P/c1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,15,16)",pKa1,2.47,not_stated,"C=0.005, I<= 0.025, mixed constant -7% ethanol",E3bg,Uncertain,M57,,,Bis(p-tolyl)phosphinic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,"constant -7% ethanol" -serjeant5990,Cc1ccc(OP(=O)(O)c2ccc(C)cc2)cc1,"InChI=1S/C14H15O3P/c1-11-3-7-13(8-4-11)17-18(15,16)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,15,16)",pKa1,0.92,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4)",DIS,Uncertain,K55,,,p-Tolyl hydrogen p-tolylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+2, -serjeant5991,O=P(O)(OCc1ccccc1)OCc1ccccc1,"InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16)",pKa1,1,75.6,C=0.006-0.014,O1,Uncertain,K66,,,Dibenzyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5991,O=P(O)(OCc1ccccc1)OCc1ccccc1,"InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16)",pKa1,0.7,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant",DIS,Uncertain,K56,,,Dibenzyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant5992,Cc1ccc(OP(=O)(O)Oc2ccc(C)cc2)cc1,"InChI=1S/C14H15O4P/c1-11-3-7-13(8-4-11)17-19(15,16)18-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,15,16)",pKa1,0.4,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant",DIS,Uncertain,K56,,,Bis(p-tolyl) hydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+2, -serjeant5992,Cc1ccc(OP(=O)(O)Oc2ccc(C)cc2)cc1,"InChI=1S/C14H15O4P/c1-11-3-7-13(8-4-11)17-19(15,16)18-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,15,16)",pKa1,1.36,not_stated,"C=0.005, I=0.025, mixed constant, 7% ethanol",E3bg,Uncertain,M57,,,Bis(p-tolyl) hydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol -serjeant5993,Cc1ccc(P(=S)(S)c2ccc(C)cc2)cc1,"InChI=1S/C14H15PS2/c1-11-3-7-13(8-4-11)15(16,17)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,16,17)",pKa1,1.81,20,"C=0.005, 7% ethanol",E3bg,Very uncertain,"K6, K5",,,Bis(p-tolyl)phosphinodithioic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol -serjeant5994,CC1(C)CC(=O)C(C2NC=Nc3nccnc32)C(=O)C1,"InChI=1S/C14H16N4O2/c1-14(2)5-8(19)10(9(20)6-14)11-12-13(18-7-17-11)16-4-3-15-12/h3-4,7,10-11H,5-6H2,1-2H3,(H,16,17,18)",pKa1,3.55,20,C=0.00006-0.0007,O5,Approximate,A32,,,"1,3-Cyclohexanedione, 2-(3,4-dihydropteridin-4-yl)-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5994,CC1(C)CC(=O)C(C2NC=Nc3nccnc32)C(=O)C1,"InChI=1S/C14H16N4O2/c1-14(2)5-8(19)10(9(20)6-14)11-12-13(18-7-17-11)16-4-3-15-12/h3-4,7,10-11H,5-6H2,1-2H3,(H,16,17,18)",pKa2,7.69,20,C=0.00006-0.0007,O5,Approximate,A32,,,"1,3-Cyclohexanedione, 2-(3,4-dihydropteridin-4-yl)-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5995,CC(C)C1(Cc2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C14H16N2O3/c1-9(2)14(8-10-6-4-3-5-7-10)11(17)15-13(19)16-12(14)18/h3-7,9H,8H2,1-2H3,(H2,15,16,17,18,19)",pKa1,7.99,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-benzyl-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5996,CCC1(CCc2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C14H16N2O3/c1-2-14(9-8-10-6-4-3-5-7-10)11(17)15-13(19)16-12(14)18/h3-7H,2,8-9H2,1H3,(H2,15,16,17,18,19)",pKa1,7.9,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-(2-phenylethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant5999,O=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C14H16N2O8/c17-11(18)5-15(6-12(19)20)9-1-2-10(4-3-9)16(7-13(21)22)8-14(23)24/h1-4H,5-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2.1,25,"I=0.1 (KCl), concentration constants","E3bg, R3g",Uncertain,U7,,,"1,4-Phenylenedinitrilotetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, -serjeant5999,O=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C14H16N2O8/c17-11(18)5-15(6-12(19)20)9-1-2-10(4-3-9)16(7-13(21)22)8-14(23)24/h1-4H,5-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.79,25,"I=0.1 (KCl), concentration constants","E3bg, R3g",Approximate,U7,,,"1,4-Phenylenedinitrilotetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,25 (assumed), -serjeant5999,O=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C14H16N2O8/c17-11(18)5-15(6-12(19)20)9-1-2-10(4-3-9)16(7-13(21)22)8-14(23)24/h1-4H,5-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,4.99,25,"I=0.1 (KCl), concentration constants","E3bg, R3g",Approximate,U7,,,"1,4-Phenylenedinitrilotetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), -serjeant5999,O=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C14H16N2O8/c17-11(18)5-15(6-12(19)20)9-1-2-10(4-3-9)16(7-13(21)22)8-14(23)24/h1-4H,5-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,6.01,25,"I=0.1 (KCl), concentration constants","E3bg, R3g",Approximate,U7,,,"1,4-Phenylenedinitrilotetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), -serjeant6001,CCCCC(C(C)=O)C(=O)Nc1ccccc1,"InChI=1S/C14H19NO2/c1-3-4-10-13(11(2)16)14(17)15-12-8-6-5-7-9-12/h5-9,13H,3-4,10H2,1-2H3,(H,15,17)",pKa1,12.93,22,"5% v/v ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"hexanamide, 2-acetyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,v/v ethanol -serjeant6002,CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO,"InChI=1S/C14H20N2O6/c1-2-22-14(21)10-8-11(15-3-5-17)9(13(19)20)7-12(10)16-4-6-18/h7-8,15-18H,2-6H2,1H3,(H,19,20)",pKaH1,2.4,22,"C=0.003, I=0.1(KCl), mixed constant",E3bg,Approximate,U3,,,"benzoic acid, 2,5-bis(2-hydroxyethyl amino)-4-ethoxycarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,AH,, -serjeant6002,CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO,"InChI=1S/C14H20N2O6/c1-2-22-14(21)10-8-11(15-3-5-17)9(13(19)20)7-12(10)16-4-6-18/h7-8,15-18H,2-6H2,1H3,(H,19,20)",pKa1,5.95,22,"C=0.003, I=0.1(KCl), mixed constant",E3bg,Approximate,U3,,,"benzoic acid, 2,5-bis(2-hydroxyethyl amino)-4-ethoxycarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant6003,CC(=O)NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C14H20N6O6/c1-8(21)16-4-11(22)17-5-12(23)18-6-13(24)20-10(14(25)26)2-9-3-15-7-19-9/h3,7,10H,2,4-6H2,1H3,(H,15,19)(H,16,21)(H,17,22)(H,18,23)(H,20,24)(H,25,26)",pKaH1,3.16,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9,12-Tetraazatetradecanoic acid, 2-(imidazol-4-yl)methyl-4,7,10,13-tetraoxo-","['OPSIN_name1', 'chemaxon_name1']",2,N-Acetylglycylglycylglycly-L-histidine,serjeant,,AH,, -serjeant6003,CC(=O)NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C14H20N6O6/c1-8(21)16-4-11(22)17-5-12(23)18-6-13(24)20-10(14(25)26)2-9-3-15-7-19-9/h3,7,10H,2,4-6H2,1H3,(H,15,19)(H,16,21)(H,17,22)(H,18,23)(H,20,24)(H,25,26)",pKa1,7.21,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9,12-Tetraazatetradecanoic acid, 2-(imidazol-4-yl)methyl-4,7,10,13-tetraoxo-","['OPSIN_name1', 'chemaxon_name1']",2,N-Acetylglycylglycylglycly-L-histidine,serjeant,,A,, -serjeant6004,O=C(O)c1cc(N(CCO)CCO)c(C(=O)O)cc1NCCO,"InChI=1S/C14H20N2O7/c17-4-1-15-11-7-10(14(22)23)12(8-9(11)13(20)21)16(2-5-18)3-6-19/h7-8,15,17-19H,1-6H2,(H,20,21)(H,22,23)",pKaH1,3.65,22,I=0.1 (KCl),E3bg,Uncertain,U5,,,"1,4-Benzenedicarboxylic acid, 2-(bis(2-hydroxyethyl))amino-5-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant6004,O=C(O)c1cc(N(CCO)CCO)c(C(=O)O)cc1NCCO,"InChI=1S/C14H20N2O7/c17-4-1-15-11-7-10(14(22)23)12(8-9(11)13(20)21)16(2-5-18)3-6-19/h7-8,15,17-19H,1-6H2,(H,20,21)(H,22,23)",pKa1,8.29,22,I=0.1 (KCl),E3bg,Uncertain,U5,,,"1,4-Benzenedicarboxylic acid, 2-(bis(2-hydroxyethyl))amino-5-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6005,CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1O,"InChI=1S/C14H21BrO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3",pKa1,10.83,25,Extrapolated value,,Uncertain,C70,,,"phenol, 4-bromo-2,6-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant6006,CC(C)(C)c1cc(N=O)cc(C(C)(C)C)c1O,"InChI=1S/C14H21NO2/c1-13(2,3)10-7-9(15-17)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3",pKa1,8.18,25,,O5,Approximate,C70,,,"phenol, 2,6-di-tert-butyl-4-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant6007,CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O,"InChI=1S/C14H21NO3/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3",pKa1,6.65,25,,O5,Approximate,C70,,,"phenol, 2,6-di-tert-butyl-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant6008,CC(C)(C)c1cc(S(=O)(=O)O)cc(C(C)(C)C)c1O,"InChI=1S/C14H22O4S/c1-13(2,3)10-7-9(19(16,17)18)8-11(12(10)15)14(4,5)6/h7-8,15H,1-6H3,(H,16,17,18)",pKa2,10.4,25,,O5,Approximate,C70,,,"3,5-di-tert-butyl-4-hydroxy- Benzenesulfonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6016,CCCCC(CC)CC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C14H24N2O3/c1-4-7-8-10(5-2)9-14(6-3)11(17)15-13(19)16-12(14)18/h10H,4-9H2,1-3H3,(H2,15,16,17,18,19)",pKa1,7.89,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-(2-ethylhexyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2.2,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,AH,, -serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.7,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,AH,, -serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,9.79,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,10.81,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2.45,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,AH,, -serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.35,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,AH,, -serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,9.69,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,10.56,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2.2,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,AH,, -serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.7,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,AH,, -serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,9.75,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,10.65,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2.41,25,"C=0.005, I=0.1(KNO3)","E3bg, R3g",Uncertain,G32,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,AH,, -serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.91,25,"C=0.005, I=0.1(KNO3)","E3bg, R3g",Uncertain,G32,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,AH,, -serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,9.65,25,"C=0.005, I=0.1(KNO3)","E3bg, R3g",Approximate,G32,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,A,25 (assumed), -serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,10.72,25,"C=0.005, I=0.1(KNO3)","E3bg, R3g",Approximate,G32,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,A,25 (assumed), -serjeant6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2.1,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S50,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,,AH,, -serjeant6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.7,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S50,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,,AH,, -serjeant6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,9.67,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,10.17,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,I19,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,,AH,, -serjeant6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.74,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I19,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,,AH,20 (assumed), -serjeant6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,9.64,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I19,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,10.14,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I19,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,,A,20 (assumed), -serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2,20,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,A54,Thermodynamic quantities are given, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, -serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.65,20,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,A54,Thermodynamic quantities are given, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, -serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,8.85,20,"I=0.1(KNO3), concentration constants",E3bg,Approximate,A54,Thermodynamic quantities are given, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,A,20 (assumed), -serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,9.46,20,"I=0.1(KNO3), concentration constants",E3bg,Approximate,A54,Thermodynamic quantities are given, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,A,20 (assumed), -serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2.4,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, -serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.5,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, -serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,8.67,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,A,20 (assumed), -serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,9.22,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,A,20 (assumed), -serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,1.15,20,"I=0.5, mixed constants",O5,Uncertain,N40,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, -serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.4,20,"I=0.5, mixed constants",O5,Uncertain,N40,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, -serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,8.4,20,"I=0.5, mixed constants",O5,Uncertain,N40,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,A,, -serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,8.94,20,"I=0.5, mixed constants",O5,Uncertain,N40,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,A,, -serjeant6022,O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H25N3O9/c18-6-5-15(1-3-16(7-11(19)20)8-12(21)22)2-4-17(9-13(23)24)10-14(25)26/h18H,1-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKaH2,2.58,not_stated,"C=0.001, I=0.1 (CaCl2), mixed constants",E3bg,Uncertain,V7,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-hydroxyethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,N-(2-hydroxyethyl)iminobis(ethylenenitrilo)tetraacetic acid,serjeant,,AH,, -serjeant6022,O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H25N3O9/c18-6-5-15(1-3-16(7-11(19)20)8-12(21)22)2-4-17(9-13(23)24)10-14(25)26/h18H,1-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKaH1,3.54,not_stated,"C=0.001, I=0.1 (CaCl2), mixed constants",E3bg,Uncertain,V7,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-hydroxyethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,N-(2-hydroxyethyl)iminobis(ethylenenitrilo)tetraacetic acid,serjeant,,AH,, -serjeant6022,O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H25N3O9/c18-6-5-15(1-3-16(7-11(19)20)8-12(21)22)2-4-17(9-13(23)24)10-14(25)26/h18H,1-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKa1,8,not_stated,"C=0.001, I=0.1 (CaCl2), mixed constants",E3bg,Uncertain,V7,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-hydroxyethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,N-(2-hydroxyethyl)iminobis(ethylenenitrilo)tetraacetic acid,serjeant,,A,, -serjeant6022,O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H25N3O9/c18-6-5-15(1-3-16(7-11(19)20)8-12(21)22)2-4-17(9-13(23)24)10-14(25)26/h18H,1-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKa2,9.3,not_stated,"C=0.001, I=0.1 (CaCl2), mixed constants",E3bg,Uncertain,V7,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-hydroxyethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,N-(2-hydroxyethyl)iminobis(ethylenenitrilo)tetraacetic acid,serjeant,,A,, -serjeant6023,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,"InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3",pKaH2,4.24,25,I=0.1(NaClO4),E3bg,Approximate,R42,,,"4,7-Diazadecane-2,9-diol, 4,7-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant6023,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,"InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3",pKaH1,8.75,25,I=0.1(NaClO4),E3bg,Approximate,R42,,,"4,7-Diazadecane-2,9-diol, 4,7-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant6024,O=C(c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)N(O)c1ccccc1,"InChI=1S/C14H9F3N2O4/c15-14(16,17)10-6-9(7-12(8-10)19(22)23)13(20)18(21)11-4-2-1-3-5-11/h1-8,21H",pKa1,7.85,25,I=0.01; phosphate buffer/benzene,DIS,Uncertain,L20,,,"benzohydroxamic acid, 5-nitro-N-phenyl-3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6026,O=C(c1ccccc1C(F)(F)F)N(O)c1ccccc1,"InChI=1S/C14H10F3NO2/c15-14(16,17)12-9-5-4-8-11(12)13(19)18(20)10-6-2-1-3-7-10/h1-9,20H",pKa1,7.88,25,I=0.01; phosphate buffer/benzene,DIS,Uncertain,L20,,,"benzohydroxamic acid, N-phenyl-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6027,O=C(c1cccc(C(F)(F)F)c1)N(O)c1ccccc1,"InChI=1S/C14H10F3NO2/c15-14(16,17)11-6-4-5-10(9-11)13(19)18(20)12-7-2-1-3-8-12/h1-9,20H",pKa1,8.15,25,I=0.01; phosphate buffer/benzene,DIS,Uncertain,L20,,,"benzohydroxamic acid, N-phenyl-3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6028,O=C(c1ccc(C(F)(F)F)cc1)N(O)c1ccccc1,"InChI=1S/C14H10F3NO2/c15-14(16,17)11-8-6-10(7-9-11)13(19)18(20)12-4-2-1-3-5-12/h1-9,20H",pKa1,7.98,25,I=0.01; phosphate buffer/chloroform,DIS,Uncertain,L20,,,"benzohydroxamic acid, N-phenyl-4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6029,CC1=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C(C)=CC1=O,"InChI=1S/C14H11Cl2NO2/c1-7-4-13(18)8(2)3-12(7)17-9-5-10(15)14(19)11(16)6-9/h3-6,19H,1-2H3",pKa1,6.1,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant6030,CC1=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C(C)C1=O,"InChI=1S/C14H11Cl2NO2/c1-7-3-9(4-8(2)13(7)18)17-10-5-11(15)14(19)12(16)6-10/h3-6,19H,1-2H3",pKa1,5.9,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant6031,CCc1cc(O)ccc1N=C1C=C(Br)C(=O)C(Br)=C1,"InChI=1S/C14H11Br2NO2/c1-2-8-5-10(18)3-4-13(8)17-9-6-11(15)14(19)12(16)7-9/h3-7,18H,2H2,1H3",pKa1,6.4,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(2-ethyl-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant6032,CC1=CC(=Nc2cc(Br)c(O)c(Br)c2)C=C(C)C1=O,"InChI=1S/C14H11Br2NO2/c1-7-3-9(4-8(2)13(7)18)17-10-5-11(15)14(19)12(16)6-10/h3-6,19H,1-2H3",pKa1,5.4,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant6033,CCC1=CC(=Nc2cc(Br)c(O)c(Br)c2)C=CC1=O,"InChI=1S/C14H11Br2NO2/c1-2-8-5-9(3-4-13(8)18)17-10-6-11(15)14(19)12(16)7-10/h3-7,19H,2H2,1H3",pKa1,5.2,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant6035,COc1ccc(NC(=S)c2ccccc2)cc1,"InChI=1S/C14H13NOS/c1-16-13-9-7-12(8-10-13)15-14(17)11-5-3-2-4-6-11/h2-10H,1H3,(H,15,17)",pKa1,11,not_stated,C=0.00001,O5,Uncertain,W4,,,"benzenecarbothioamide, N-(4-methoxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant6036,CC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,"InChI=1S/C14H13NO3S/c1-11(16)12-7-9-13(10-8-12)15-19(17,18)14-5-3-2-4-6-14/h2-10,15H,1H3",pKa1,6.94,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, N-(p-acetylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6037,O=C(O)CN(CC(=O)O)c1ccc(S(=O)(=O)O)c2ccccc12,"InChI=1S/C14H13NO7S/c16-13(17)7-15(8-14(18)19)11-5-6-12(23(20,21)22)10-4-2-1-3-9(10)11/h1-6H,7-8H2,(H,16,17)(H,18,19)(H,20,21,22)",pKa2,2.76,,Conditions not stated,O5,Uncertain,T17,,,"iminodiacetic acid, N-(4-sulfonaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6037,O=C(O)CN(CC(=O)O)c1ccc(S(=O)(=O)O)c2ccccc12,"InChI=1S/C14H13NO7S/c16-13(17)7-15(8-14(18)19)11-5-6-12(23(20,21)22)10-4-2-1-3-9(10)11/h1-6H,7-8H2,(H,16,17)(H,18,19)(H,20,21,22)",pKa3,3.92,,Conditions not stated,O5,Uncertain,T17,,,"iminodiacetic acid, N-(4-sulfonaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6040,CC(=O)c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1,"InChI=1S/C14H14N2O3S/c1-10(17)11-3-2-4-13(9-11)16-20(18,19)14-7-5-12(15)6-8-14/h2-9,16H,15H2,1H3",pK(NH),8.34,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(3-acetylphenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,27+2, -serjeant6041,CC(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1,"InChI=1S/C14H14N2O3S/c1-10(17)11-2-6-13(7-3-11)16-20(18,19)14-8-4-12(15)5-9-14/h2-9,16H,15H2,1H3",pK(NH),7.61,27,"I=0.1(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(4-acetylphenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,27+2, -serjeant6043,CN(C)c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1,"InChI=1S/C14H17N3O2S/c1-17(2)13-5-3-4-12(10-13)16-20(18,19)14-8-6-11(15)7-9-14/h3-10,16H,15H2,1-2H3",pK(NH),9.01,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(3-dimethylaminophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,27+2, -serjeant6044,CN(C)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1,"InChI=1S/C14H17N3O2S/c1-17(2)13-7-5-12(6-8-13)16-20(18,19)14-9-3-11(15)4-10-14/h3-10,16H,15H2,1-2H3",pK(NH),9.46,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(4-dimethylaminophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,27+2, -serjeant6045,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,"InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1",pKa1(COOH),1.95,,pK1 was determined from infra-red measurements in D2O and corrected to corresponding value in water by subtracting 0.5 pK unit,E3bg/O5,Uncertain,K34,,,"butanoic acid, 2-amino-4-(5'-thioadenosyl)-","['chemaxon_nickname1', 'manual_only_one']",2,"Homocysteine, S-(5'-adenosyl)",serjeant,,A,,D2O -serjeant6045,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,"InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1",pKa2(adenine),3.5,,pK1 was determined from infra-red measurements in D2O and corrected to corresponding value in water by subtracting 0.5 pK unit,E3bg/O5,Uncertain,K34,,,"butanoic acid, 2-amino-4-(5'-thioadenosyl)-","['chemaxon_nickname1', 'manual_only_one']",2,"Homocysteine, S-(5'-adenosyl)",serjeant,,A,,D2O -serjeant6046,CC(=O)N(c1cc(C)ccc1C)[NH+]1CC[NH2+]CC1.[Cl-].[Cl-],"InChI=1S/C14H21N3O.2ClH/c1-11-4-5-12(2)14(10-11)17(13(3)18)16-8-6-15-7-9-16;;/h4-5,10,15H,6-9H2,1-3H3;2*1H",pKa1,3.8,25,,E3bg,Uncertain,F35a,,,"piperazinediium dichloride, 1-(N-acetyl-2,5-dimethylanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6046,CC(=O)N(c1cc(C)ccc1C)[NH+]1CC[NH2+]CC1.[Cl-].[Cl-],"InChI=1S/C14H21N3O.2ClH/c1-11-4-5-12(2)14(10-11)17(13(3)18)16-8-6-15-7-9-16;;/h4-5,10,15H,6-9H2,1-3H3;2*1H",pKa2,9.3,25,,E3bg,Uncertain,F35a,,,"piperazinediium dichloride, 1-(N-acetyl-2,5-dimethylanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6047,CC(=O)N(c1c(C)cccc1C)[NH+]1CC[NH2+]CC1.[Cl-].[Cl-],"InChI=1S/C14H21N3O.2ClH/c1-11-5-4-6-12(2)14(11)17(13(3)18)16-9-7-15-8-10-16;;/h4-6,15H,7-10H2,1-3H3;2*1H",pKa1,4.2,25,,E3bg,Uncertain,F35a,,,"piperazinediium dichloride, 1-(N-acetyl-2,6-dimethylanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6047,CC(=O)N(c1c(C)cccc1C)[NH+]1CC[NH2+]CC1.[Cl-].[Cl-],"InChI=1S/C14H21N3O.2ClH/c1-11-5-4-6-12(2)14(11)17(13(3)18)16-9-7-15-8-10-16;;/h4-6,15H,7-10H2,1-3H3;2*1H",pKa2,9.4,25,,E3bg,Uncertain,F35a,,,"piperazinediium dichloride, 1-(N-acetyl-2,6-dimethylanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6050,O=C(C(=S)N(CCCO)CCCO)N(CCCO)CCCO,"InChI=1S/C14H28N2O5S/c17-9-1-5-15(6-2-10-18)13(21)14(22)16(7-3-11-19)8-4-12-20/h17-20H,1-12H2",pKa1,11.79,25,"I=0.1(KCl), mixed constant","O5, R4",Approximate,C13,," Values for I=0.02, 0.05, 0.25, 0.50, 1.00 also given","4,7-Diazadecan-5-one, 4,7-bis(3-hydroxypropyl)-1,10-dihydroxy-6-thioxo-",['manual_inconsistent'],1,"3-hydroxypropyl; Monothiooxamide, N,N,N,N'-tetrakis(3-hydroxypropyl)",serjeant,,A,, -serjeant6050,O=C(C(=S)N(CCCO)CCCO)N(CCCO)CCCO,"InChI=1S/C14H28N2O5S/c17-9-1-5-15(6-2-10-18)13(21)14(22)16(7-3-11-19)8-4-12-20/h17-20H,1-12H2",pKa1,11.67,25,"I=0.1(KCl), mixed constant",O5,Approximate,C13,," Values for I=0.02, 0.05, 0.25, 0.50, 1.00 also given","4,7-Diazadecan-5-one, 4,7-bis(3-hydroxypropyl)-1,10-dihydroxy-6-thioxo-",['manual_inconsistent'],1,"3-hydroxypropyl; Monothiooxamide, N,N,N,N'-tetrakis(3-hydroxypropyl)",serjeant,,A,25 (assumed), -serjeant6051,CCCC[P+](CCCC)(CCCC)CC(=O)O.[Cl-],"InChI=1S/C14H29O2P.ClH/c1-4-7-10-17(11-8-5-2,12-9-6-3)13-14(15)16;/h4-13H2,1-3H3;1H",pKa1,2.34,25,"C=0.01, mixed constant",E3bg,Uncertain,M52,,,Tributyl carboxymethylphosphonium chloride,['manual_inconsistent'],1,"Acetic acid, 2-(tributylphosphonio)-, chloride",serjeant,,A,, -serjeant6054,O=C1c2ccccc2C(=O)C1c1ccccc1,"InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H",pKa1,4.13,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% methanol -serjeant6054,O=C1c2ccccc2C(=O)C1c1ccccc1,"InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H",pKa1,4.18,not_stated,1% methanol,E3bg,Uncertain,G46,,,"1,3-Indandione, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% methanol -serjeant6054,O=C1c2ccccc2C(=O)C1c1ccccc1,"InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H",pKa1,4.4,18,"1% ethanol, mixed constant","O5, E3d",Uncertain,W25,,,"1,3-Indandione, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,18+2,1% ethanol -serjeant6054,O=C1c2ccccc2C(=O)C1c1ccccc1,"InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H",pKa1,4.18,,1% methanol,O5,,L46,,,"1,3-Indandione, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% methanol -serjeant6054,O=C1c2ccccc2C(=O)C1c1ccccc1,"InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H",pKa1,4.1,20,1% methanol,O5,,S142,,,"1,3-Indandione, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% methanol -serjeant6055,O=C(CC(=O)c1ccccc1)c1ccccc1,"InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2",pKa1,8.95,25,By extrapolation from values in dioxane/water and methanol/water,O5,Uncertain,L3,,,"1,3-Propanedione, 1,3-diphenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant6056,Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1,"InChI=1S/C15H12O3/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18)",pKa1,3.644,25,,"C2, R1c",Approximate,B122,,,"benzoic acid, 2-(p-toluoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6057,COC1=C(C2C(=O)C=C(C)C(=O)C2O)C(=O)C=C(C)C1=O,"InChI=1S/C15H14O6/c1-6-4-8(16)10(14(20)12(6)18)11-9(17)5-7(2)13(19)15(11)21-3/h4-5,10,14,20H,1-3H3",pKa1,3.04,20,"C=0.0001, mixed constant",O5,Approximate,M128,,,"2,2'-Bi-p-benzoquinone, 3-hydroxy-3-methoxy-5,5'-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant6059,O=C1C2=C(CCCC2)C(=O)C1c1ccccc1,"InChI=1S/C15H14O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2",pKa1,10.71,not_stated,1% methanol,E3bg,Uncertain,G46,,,"1,3-Indandione, 4,5,6,7-tetrahydro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6059,O=C1C2=C(CCCC2)C(=O)C1c1ccccc1,"InChI=1S/C15H14O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2",pKa1,10.2,,1% ethanol,O,,L45,,,"1,3-Indandione, 4,5,6,7-tetrahydro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant6060,O=C1C2=CCCCC2C(=O)C1c1ccccc1,"InChI=1S/C15H14O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-3,6-8,12-13H,4-5,9H2",pKa1,3.73,,1% methanol,O,,L45,,,"1,3-Indandione, 5,6,7,7a-tetrahydro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6061,O=C1C(c2ccccc2)C(=O)C2CCCCC12,"InChI=1S/C15H16O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2",pKa1,4.02,,1% methanol,O,,L45,,,"1,3-Indandione, hexahydro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6062,CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O,"InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3",pKa1,8.05,25,,O5,Approximate,C70,,,"benzaldehyde, 3,5-di-tert-butyl-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant6063,CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O,"InChI=1S/C15H22O3/c1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)",pKa1,10.8,25,,O5,Approximate,C70,,,"benzoic acid, 3,5-di-tert-butyl-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant6064,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,"InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3",pKa1,12.23,25,Extrapolated value,,Uncertain,C70,,,"phenol, 2,6-di-tert-butyl-4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant6065,CCCc1cc(CCC)c(O)c(CCC)c1,"InChI=1S/C15H24O/c1-4-7-12-10-13(8-5-2)15(16)14(11-12)9-6-3/h10-11,16H,4-9H2,1-3H3",pKa1,11.59,20,,O5,Approximate,D30,,,"phenol, 2,4,6-tripropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6066,COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,"InChI=1S/C15H24O2/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6/h8-9,16H,1-7H3",pKa1,12.15,25,Extrapolated value,,Uncertain,C70,,,"phenol, 2,6-di-tert-butyl-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant6067,O=C1c2ccccc2C(=O)C1c1ccccc1Cl,"InChI=1S/C15H9ClO2/c16-12-8-4-3-7-11(12)13-14(17)9-5-1-2-6-10(9)15(13)18/h1-8,13H",pKa1,4.11,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(2-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6068,O=C1c2ccccc2C(=O)C1c1cccc(Cl)c1,"InChI=1S/C15H9ClO2/c16-10-5-3-4-9(8-10)13-14(17)11-6-1-2-7-12(11)15(13)18/h1-8,13H",pKa1,3.51,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6069,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,"InChI=1S/C15H9ClO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H",pKa1,3.72,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6069,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,"InChI=1S/C15H9ClO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H",pKa1,4,18,"1% ethanol, mixed constant",O5 or E3d,Uncertain,W25,,,"1,3-Indandione, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18+2,1% ethanol -serjeant6069,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,"InChI=1S/C15H9ClO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H",pKa1,3.54,20,"1% ethanol, mixed constant",O5,,S142,,,"1,3-Indandione, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant6070,O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1,"InChI=1S/C15H9BrO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H",pKa1,3.54,20,,O5,,S142,,,"1,3-Indandione, 2-(4-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6071,O=C1c2ccccc2C(=O)C1c1ccc([N+](=O)[O-])cc1,"InChI=1S/C15H9NO4/c17-14-11-3-1-2-4-12(11)15(18)13(14)9-5-7-10(8-6-9)16(19)20/h1-8,13H",pKa1,2.39,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6071,O=C1c2ccccc2C(=O)C1c1ccc([N+](=O)[O-])cc1,"InChI=1S/C15H9NO4/c17-14-11-3-1-2-4-12(11)15(18)13(14)9-5-7-10(8-6-9)16(19)20/h1-8,13H",pKa1,2.39,,1% methanol,E3bg,Uncertain,G46,,,"1,3-Indandione, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6073,O=C1c2ccccc2C(=O)C1c1ccc(S(=O)(=O)O)cc1,"InChI=1S/C15H10O5S/c16-14-11-3-1-2-4-12(11)15(17)13(14)9-5-7-10(8-6-9)21(18,19)20/h1-8,13H,(H,18,19,20)",pKa2,3.7,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"benzenesulfonic acid, 4-(1,3-dioxo-2-indanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6074,O=C1c2cccc(S(=O)(=O)O)c2C(=O)C1c1ccccc1,"InChI=1S/C15H10O5S/c16-14-10-7-4-8-11(21(18,19)20)13(10)15(17)12(14)9-5-2-1-3-6-9/h1-8,12H,(H,18,19,20)",pKa2,3.49,,1% methanol,O5,,L46,,,"4-Indansulfonic acid, 1,3-dioxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6075,Oc1ccc(N=Nc2ccccn2)c2ccccc12,"InChI=1S/C15H11N3O/c19-14-9-8-13(11-5-1-2-6-12(11)14)17-18-15-7-3-4-10-16-15/h1-10,19H",pKaH1,3,30,I=0.1(NaClO4),O5,Uncertain,B68,,,"1-Naphthol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,p-PAN,serjeant,,AH,30-36, -serjeant6075,Oc1ccc(N=Nc2ccccn2)c2ccccc12,"InChI=1S/C15H11N3O/c19-14-9-8-13(11-5-1-2-6-12(11)14)17-18-15-7-3-4-10-16-15/h1-10,19H",pKa1,9.1,30,I=0.1(NaClO4),O5,Uncertain,B68,,,"1-Naphthol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,p-PAN,serjeant,,A,30-36, -serjeant6075,Oc1ccc(N=Nc2ccccn2)c2ccccc12,"InChI=1S/C15H11N3O/c19-14-9-8-13(11-5-1-2-6-12(11)14)17-18-15-7-3-4-10-16-15/h1-10,19H",pKaH1,3.1,30,I=0.1(NaClO4),DIS,Very uncertain,B68,,,"1-Naphthol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,p-PAN,serjeant,,AH,30-36 (assumed), -serjeant6075,Oc1ccc(N=Nc2ccccn2)c2ccccc12,"InChI=1S/C15H11N3O/c19-14-9-8-13(11-5-1-2-6-12(11)14)17-18-15-7-3-4-10-16-15/h1-10,19H",pKa1,9.5,30,I=0.1(NaClO4),DIS,Very uncertain,B68,,,"1-Naphthol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,p-PAN,serjeant,,A,30-36 (assumed), -serjeant6076,Oc1ccc2ccccc2c1N=Nc1ccccn1,"InChI=1S/C15H11N3O/c19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14/h1-10,19H",pKaH1,2.9,30,I=0.1(NaClO4),DIS,Very uncertain,B67,,,"2-Naphthol, 1-(2-pyridylazo)-",['manual_inconsistent'],1,o-PAN,serjeant,,AH,30-36, -serjeant6076,Oc1ccc2ccccc2c1N=Nc1ccccn1,"InChI=1S/C15H11N3O/c19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14/h1-10,19H",pKa1,11.2,30,I=0.1(NaClO4),DIS,Very uncertain,B67,,,"2-Naphthol, 1-(2-pyridylazo)-",['manual_inconsistent'],1,o-PAN,serjeant,,A,30-36, -serjeant6077,O=c1[nH]c(=O)n(-c2ccccc2)c(=O)n1-c1ccccc1,"InChI=1S/C15H11N3O3/c19-13-16-14(20)18(12-9-5-2-6-10-12)15(21)17(13)11-7-3-1-4-8-11/h1-10H,(H,16,19,20)",pKa1,6.51,,Conditions not stated,,Uncertain,A73,,,"1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6078,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,"InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)",pKa1,8.31,not_stated,"C=0.0001, 1% ethanol",O5,Uncertain,A8,,,"imidazolidine-2,4-dione, 5,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol -serjeant6079,O=C(CC(=O)c1cccc(S(=O)(=O)O)c1)c1ccccc1,"InChI=1S/C15H12O5S/c16-14(11-5-2-1-3-6-11)10-15(17)12-7-4-8-13(9-12)21(18,19)20/h1-9H,10H2,(H,18,19,20)",pKa1,8.3,,I=0.1(NaClO4),E3b,,T56,,,"benzenesulfonic acid, 3-(1,3-dioxo-3-phenyl)propyl-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant6080,O=C(CC(=O)c1ccc(S(=O)(=O)O)cc1)c1ccccc1,"InChI=1S/C15H12O5S/c16-14(11-4-2-1-3-5-11)10-15(17)12-6-8-13(9-7-12)21(18,19)20/h1-9H,10H2,(H,18,19,20)",pKa1,8.27,,I=0.1(NaClO4),E3b,,T56,,,"benzenesulfonic acid, 4-(1,3-dioxo-3-phenyl)propyl-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant6083,O=C(CC(=O)c1ccccc1)Nc1ccccc1,"InChI=1S/C15H13NO2/c17-14(12-7-3-1-4-8-12)11-15(18)16-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)",pK(keto),9.41,not_stated,Mixed constants,O5,Uncertain,B82,,,"propanamide, 3-oxo-3,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6083,O=C(CC(=O)c1ccccc1)Nc1ccccc1,"InChI=1S/C15H13NO2/c17-14(12-7-3-1-4-8-12)11-15(18)16-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)",pK(enol),7.22,not_stated,Mixed constants,O5,Uncertain,B82,,,"propanamide, 3-oxo-3,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6084,O=C(C=Cc1ccccc1)N(O)c1ccccc1,"InChI=1S/C15H13NO2/c17-15(12-11-13-7-3-1-4-8-13)16(18)14-9-5-2-6-10-14/h1-12,18H",pKa1,8.64,30,"C=0.01, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"propenohydroxamic acid, 3,N-diphenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant6084,O=C(C=Cc1ccccc1)N(O)c1ccccc1,"InChI=1S/C15H13NO2/c17-15(12-11-13-7-3-1-4-8-13)16(18)14-9-5-2-6-10-14/h1-12,18H",pKa1,8.8,20,I=0.1(NaClO4),No details,Uncertain,Z8,,,"propenohydroxamic acid, 3,N-diphenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant6084,O=C(C=Cc1ccccc1)N(O)c1ccccc1,"InChI=1S/C15H13NO2/c17-15(12-11-13-7-3-1-4-8-13)16(18)14-9-5-2-6-10-14/h1-12,18H",pKa1,8.79,,I=0.1 (KCl),O,,Z7,,,"propenohydroxamic acid, 3,N-diphenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant6085,CC1(c2ccc3ccccc3c2)CC(=O)NC1=O,"InChI=1S/C15H13NO2/c1-15(9-13(17)16-14(15)18)12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,9H2,1H3,(H,16,17,18)",pKa1,8.73,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"2,5-Pyrrolidinedione, 3-methyl-3-(2-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant6086,O=C1C2=C(CCCC2)C(=O)C1c1ccc([N+](=O)[O-])cc1,"InChI=1S/C15H13NO4/c17-14-11-3-1-2-4-12(11)15(18)13(14)9-5-7-10(8-6-9)16(19)20/h5-8,13H,1-4H2",pKa1,7.9,not_stated,1% methanol,E3bg,Uncertain,G46,,,"1,3-Indandione, 4,5,6,7-tetrahydro-2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6086,O=C1C2=C(CCCC2)C(=O)C1c1ccc([N+](=O)[O-])cc1,"InChI=1S/C15H13NO4/c17-14-11-3-1-2-4-12(11)15(18)13(14)9-5-7-10(8-6-9)16(19)20/h5-8,13H,1-4H2",pKa1,7.9,,1% methanol,O,,L45,,,"1,3-Indandione, 4,5,6,7-tetrahydro-2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6087,Cc1ccccc1N(O)C(=O)Cc1ccccc1,"InChI=1S/C15H15NO2/c1-12-7-5-6-10-14(12)16(18)15(17)11-13-8-3-2-4-9-13/h2-10,18H,11H2,1H3",pKa1,8.46,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"acetohydroxamic acid, 2-phenyl-N-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6088,COc1ccc(C(=O)N(O)c2ccccc2C)cc1,"InChI=1S/C15H15NO3/c1-11-5-3-4-6-14(11)16(18)15(17)12-7-9-13(19-2)10-8-12/h3-10,18H,1-2H3",pKa1,8.44,30,"C=0.01, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, 4-methoxy-N-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6089,Cc1ccc(OS(=O)(=O)CS(=O)(=O)Oc2ccc(C)cc2)cc1,"InChI=1S/C15H16O6S2/c1-12-3-7-14(8-4-12)20-22(16,17)11-23(18,19)21-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3",pKa1,7.84,not_stated,Extrapolated from data in acetone/water mixtures,E3bg,Uncertain,W5,,,"bis(p-tolyl), methanedisulfonate-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant6090,CC(=O)NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1,"InChI=1S/C15H17NO6/c1-10(17)16-14(12(18)7-8-13(19)20)15(21)22-9-11-5-3-2-4-6-11/h2-6,14H,7-9H2,1H3,(H,16,17)(H,19,20)",pKa1,4.35,22,,E3bg,Uncertain,L7,,,"hexanoic acid, 5-acetylamino-6-benzyloxy-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6090,CC(=O)NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1,"InChI=1S/C15H17NO6/c1-10(17)16-14(12(18)7-8-13(19)20)15(21)22-9-11-5-3-2-4-6-11/h2-6,14H,7-9H2,1H3,(H,16,17)(H,19,20)",pKa2,8.9,22,,E3bg,Uncertain,L7,,,"hexanoic acid, 5-acetylamino-6-benzyloxy-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6091,CC1=Nc2nccnc2C(C2C(=O)CC(C)(C)CC2=O)N1,"InChI=1S/C15H18N4O2/c1-8-18-12(13-14(19-8)17-5-4-16-13)11-9(20)6-15(2,3)7-10(11)21/h4-5,11-12H,6-7H2,1-3H3,(H,17,18,19)",pKa1,3.59,20,C=0.000054,O5,Approximate,A32,,,"1,3-Cyclohexanedione, 2-(3,4-dihydro-2-methylpteridin-4-yl)-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6091,CC1=Nc2nccnc2C(C2C(=O)CC(C)(C)CC2=O)N1,"InChI=1S/C15H18N4O2/c1-8-18-12(13-14(19-8)17-5-4-16-13)11-9(20)6-15(2,3)7-10(11)21/h4-5,11-12H,6-7H2,1-3H3,(H,17,18,19)",pKa2,8.51,20,C=0.000054,O5,Approximate,A32,,,"1,3-Cyclohexanedione, 2-(3,4-dihydro-2-methylpteridin-4-yl)-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6092,CCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C15H18N2O3/c1-2-3-9-15(10-11-7-5-4-6-8-11)12(18)16-14(20)17-13(15)19/h4-8H,2-3,9-10H2,1H3,(H2,16,17,18,19,20)",pKa1,7.91,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-benzyl-5-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6093,O=C(NCC(=O)C1(C(=O)O)CCCCN1)c1ccccc1,"InChI=1S/C15H18N2O4/c18-12(15(14(20)21)8-4-5-9-17-15)10-16-13(19)11-6-2-1-3-7-11/h1-3,6-7,17H,4-5,8-10H2,(H,16,19)(H,20,21)",pK(COOH),3.5,not_stated,I=0.1(KCl),E3bg,Uncertain,W13,,,"2-Piperidinecarboxylic acid, 1-benzoylaminoacetyl-",['manual_no_smiles'],1,,serjeant,,other,, -serjeant6094,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O,"InChI=1S/C15H20N2O6/c18-13(19)9-16(8-12-4-2-1-3-5-12)6-7-17(10-14(20)21)11-15(22)23/h1-5H,6-11H2,(H,18,19)(H,20,21)(H,22,23)",pKaH1,1.9,24.2,C=0.002,E3bg,Uncertain,B149,,,"3,6-Diazaoctanedioic acid, 3-benzyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N-benzyl-N,N',N'-triacetic acid",serjeant,,AH,, -serjeant6094,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O,"InChI=1S/C15H20N2O6/c18-13(19)9-16(8-12-4-2-1-3-5-12)6-7-17(10-14(20)21)11-15(22)23/h1-5H,6-11H2,(H,18,19)(H,20,21)(H,22,23)",pKa1,5.1,24.2,C=0.002,E3bg,Approximate,B149,,,"3,6-Diazaoctanedioic acid, 3-benzyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N-benzyl-N,N',N'-triacetic acid",serjeant,,A,24.2 (assumed), -serjeant6094,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O,"InChI=1S/C15H20N2O6/c18-13(19)9-16(8-12-4-2-1-3-5-12)6-7-17(10-14(20)21)11-15(22)23/h1-5H,6-11H2,(H,18,19)(H,20,21)(H,22,23)",pKa2,9.84,24.2,C=0.002,E3bg,Approximate,B149,,,"3,6-Diazaoctanedioic acid, 3-benzyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N-benzyl-N,N',N'-triacetic acid",serjeant,,A,24.2 (assumed), -serjeant6095,CC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1O,"InChI=1S/C15H21NO/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,17H,1-6H3",pKa1,8.7,25,,O5,Approximate,C70,,,"benzenecarbonitrile, 3,5-di-tert-butyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6096,CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1",pKa1,3.76,22,,E3bg,Approximate,M53,,,"adenosine, N(6)-(3-methyl-2-butenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6097,CCC=CC(C(=O)O)=C(C)C1CNC(C(=O)O)C1CC(=O)O,"InChI=1S/C15H21NO6/c1-3-4-5-9(14(19)20)8(2)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)",pKaH1,2.2,,Conditions not stated,,Uncertain,D3,,,"hepta-2,4-diene-3-carboxylic acid, 2-(5-carboxy-4-carboxymethyl-3-pyrrolidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant6097,CCC=CC(C(=O)O)=C(C)C1CNC(C(=O)O)C1CC(=O)O,"InChI=1S/C15H21NO6/c1-3-4-5-9(14(19)20)8(2)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)",pKa1,3.72,,Conditions not stated,,Uncertain,D3,,,"hepta-2,4-diene-3-carboxylic acid, 2-(5-carboxy-4-carboxymethyl-3-pyrrolidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6097,CCC=CC(C(=O)O)=C(C)C1CNC(C(=O)O)C1CC(=O)O,"InChI=1S/C15H21NO6/c1-3-4-5-9(14(19)20)8(2)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)",pKa2,4.93,,Conditions not stated,,Uncertain,D3,,,"hepta-2,4-diene-3-carboxylic acid, 2-(5-carboxy-4-carboxymethyl-3-pyrrolidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6097,CCC=CC(C(=O)O)=C(C)C1CNC(C(=O)O)C1CC(=O)O,"InChI=1S/C15H21NO6/c1-3-4-5-9(14(19)20)8(2)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)",pKa3,9.82,,Conditions not stated,,Uncertain,D3,,,"hepta-2,4-diene-3-carboxylic acid, 2-(5-carboxy-4-carboxymethyl-3-pyrrolidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6098,CC(C)(C)c1cc(C(N)=O)cc(C(C)(C)C)c1O,"InChI=1S/C15H23NO2/c1-14(2,3)10-7-9(13(16)18)8-11(12(10)17)15(4,5)6/h7-8,17H,1-6H3,(H2,16,18)",pKa1,9.53,25,,O5,Approximate,C70,,,"benzenecarboxamide, 3,5-di-tert-butyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6099,C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1,"InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1",pKa1,11.2,,Conditions not stated,E3bg,Uncertain,K46,,,"2,6-Piperidinedione, 4-[2-(3,5-dimethyl-2-oxocyclohex-1-yl)-2-hydroxy]ethyl-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Actidione,serjeant,,A,, -serjeant6101,CCCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O,"InChI=1S/C15H24N2O6/c1-2-3-4-5-6-9-7-17(15(22)16-13(9)21)14-12(20)11(19)10(8-18)23-14/h7,10-12,14,18-20H,2-6,8H2,1H3,(H,16,21,22)/t10-,11-,12-,14-/m1/s1",pKa1,9.76,20,,O5,Uncertain,S138,,,"uridine, 5-hexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6104,O=C1C(Cl)=CC(=Nc2ccc(O)c3ncccc23)C=C1Cl,"InChI=1S/C15H8Cl2N2O2/c16-10-6-8(7-11(17)15(10)21)19-12-3-4-13(20)14-9(12)2-1-5-18-14/h1-7,20H",pKa1,5.9,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(8-hydroxyquinolin-5-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant6105,O=C1C(Br)=CC(=Nc2ccc(O)c3ncccc23)C=C1Br,"InChI=1S/C15H8Br2N2O2/c16-10-6-8(7-11(17)15(10)21)19-12-3-4-13(20)14-9(12)2-1-5-18-14/h1-7,20H",pKa1,6,not_stated,"C=0.00004, 2% dioxane, mixed constant -Determination made on hydrolysed acetate",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(8-hydroxyquinolin-5-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant6106,O=C(O)C=Cc1cc(N=C2C=C(Cl)C(=O)C(Cl)=C2)ccc1O,"InChI=1S/C15H9Cl2NO4/c16-11-6-10(7-12(17)15(11)22)18-9-2-3-13(19)8(5-9)1-4-14(20)21/h1-7,19H,(H,20,21)",pKa1,5.6,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"propenoic acid, 3-(5-(3,5-dichloro-4-oxo-2,5-cyclohexadien-1-ylidene)amino-2-hydroxy)phenyl-",['manual_no_smiles'],1,,serjeant,,A,,2% dioxane -serjeant6107,O=C(O)C=Cc1cc(N=C2C=C(Br)C(=O)C(Br)=C2)ccc1O,"InChI=1S/C15H9Br2NO4/c16-11-6-10(7-12(17)15(11)22)18-9-2-3-13(19)8(5-9)1-4-14(20)21/h1-7,19H,(H,20,21)",pKa1,5.7,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"propenoic acid, 3-(5-(3,5-dibromo-4-oxo-2,5-cyclohexadien-1-ylidene)amino-2-hydroxy)phenyl-",['manual_no_smiles'],1,,serjeant,,A,,2% dioxane -serjeant6108,Oc1ccc(N=Nc2nc(-c3ccccc3)cs2)c(O)c1,"InChI=1S/C15H11N3O2S/c19-11-6-7-12(14(20)8-11)17-18-15-16-13(9-21-15)10-4-2-1-3-5-10/h1-9,19-20H",pKa2,6.3,,,O,,M83,,,"1,3-Benzenediol, 4-(4-phenyl-1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6108,Oc1ccc(N=Nc2nc(-c3ccccc3)cs2)c(O)c1,"InChI=1S/C15H11N3O2S/c19-11-6-7-12(14(20)8-11)17-18-15-16-13(9-21-15)10-4-2-1-3-5-10/h1-9,19-20H",pKa3,9.6,,,O,,M83,,,"1,3-Benzenediol, 4-(4-phenyl-1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6109,NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1,"InChI=1S/C15H12N4O3S/c16-23(21,22)11-5-3-10(4-6-11)18-19-13-7-8-14(20)15-12(13)2-1-9-17-15/h1-9,20H,(H2,16,21,22)",pKa1,9.5,,,O,,K60a,,,"benzenesulfonamide, 4-(8-hydroxyquinolin-5-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6110,C(=Cc1[nH+]ccc2ccsc12)c1ccccc1.[Cl-],InChI=1S/C15H11NS.ClH/c1-2-4-12(5-3-1)6-7-14-15-13(8-10-16-14)9-11-17-15;/h1-11H;1H,pKa1,2.8,20,,E3bg,Uncertain,D51,,,"thieno[2,3-c]pyridinium chloride, 7-styryl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6113,CC(=O)N(c1c(C)cccc1C)[NH+]1CC[NH+](C)CC1.[Cl-].[Cl-],"InChI=1S/C15H23N3O.2ClH/c1-12-6-5-7-13(2)15(12)18(14(3)19)17-10-8-16(4)9-11-17;;/h5-7H,8-11H2,1-4H3;2*1H",pKa1,3.8,25,,E3bg,Uncertain,F35a,,,"piperazinediium dichloride, 1-(N-acetyl-2,6-dimethylanilino)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6113,CC(=O)N(c1c(C)cccc1C)[NH+]1CC[NH+](C)CC1.[Cl-].[Cl-],"InChI=1S/C15H23N3O.2ClH/c1-12-6-5-7-13(2)15(12)18(14(3)19)17-10-8-16(4)9-11-17;;/h5-7H,8-11H2,1-4H3;2*1H",pKa2,9,25,,E3bg,Uncertain,F35a,,,"piperazinediium dichloride, 1-(N-acetyl-2,6-dimethylanilino)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6114,CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-],"InChI=1S/C15H29NO4.ClH/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4;/h13H,5-12H2,1-4H3;1H",pKa1,3.6,25,"C=0.01, c.m.c.=0.1",E3bg,Approximate,Y5,,,"N,N,N-Trimethyl 3-carboxy-2-octanoyloxypropylammonium chloride",['manual_inconsistent'],1,"Butanoic acid, 3-octanoyloxy-4-trimethylammonio-, chloride",serjeant,,A,, -serjeant6115,CCCCCCCCCC[N+](C)(C)C(C)C(=O)O.[Br-],"InChI=1S/C15H31NO2.BrH/c1-5-6-7-8-9-10-11-12-13-16(3,4)14(2)15(17)18;/h14H,5-13H2,1-4H3;1H",pKa1,1.75,25,"C=0.002, I=0.1(NaCl-HCl) -c.m.c.=0.01",ROT,Approximate,B99,,,"N-Decyl-N,N-dimethyl-N-(1-carboxyethyl)ammonium bromide","['OPSIN_name1', 'chemaxon_name1']",2,"Propanoic acid, 2-(N-decyl-N,N-dimethyl)ammonio-, bromide",serjeant,,A,, -serjeant6116,O=C(c1ccccc1)C1C(=O)c2ccccc2C1=O,"InChI=1S/C16H10O3/c17-14(10-6-2-1-3-7-10)13-15(18)11-8-4-5-9-12(11)16(13)19/h1-9,13H",pKa1,2.78,,,O,,T68,,,"1,3-Indandione, 2-benzoyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant6117,O=C1c2ccccc2C(=O)C1Cc1ccccc1,"InChI=1S/C16H12O2/c17-15-12-8-4-5-9-13(12)16(18)14(15)10-11-6-2-1-3-7-11/h1-9,14H,10H2",pKa1,5.73,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6118,Oc1ccccc1-c1cc2ccccc2cc1O,"InChI=1S/C16H12O2/c17-15-8-4-3-7-13(15)14-9-11-5-1-2-6-12(11)10-16(14)18/h1-10,17-18H",pKa1,7.55,20,"C=0.0001, mixed constants",O5,Approximate,M128,,,"2-Naphthol, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6118,Oc1ccccc1-c1cc2ccccc2cc1O,"InChI=1S/C16H12O2/c17-15-8-4-3-7-13(15)14-9-11-5-1-2-6-12(11)10-16(14)18/h1-10,17-18H",pKa2,>13,20,"C=0.0001, mixed constants",O5,Uncertain,M128,,,"2-Naphthol, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), -serjeant6119,COc1ccccc1C1C(=O)c2ccccc2C1=O,"InChI=1S/C16H12O3/c1-19-13-9-5-4-8-12(13)14-15(17)10-6-2-3-7-11(10)16(14)18/h2-9,14H,1H3",pKa1,5.61,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6120,COc1cccc(C2C(=O)c3ccccc3C2=O)c1,"InChI=1S/C16H12O3/c1-19-11-6-4-5-10(9-11)14-15(17)12-7-2-3-8-13(12)16(14)18/h2-9,14H,1H3",pKa1,3.98,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(3-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6121,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,"InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3",pKa1,4.25,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6121,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,"InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3",pKa1,4.21,not_stated,1% methanol,E3bg,Uncertain,G46,,,"1,3-Indandione, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6121,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,"InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3",pKa1,4.09,20,1% methanol,O5,,S142,,,"1,3-Indandione, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6122,O=C(O)C(O)C(C(=O)O)(c1ccccc1)c1ccccc1,"InChI=1S/C16H14O5/c17-13(14(18)19)16(15(20)21,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13,17H,(H,18,19)(H,20,21)",pKa1,2.22,20,Mixed constants,E3bg,Uncertain,S7,,,"butanedioic acid, 2-hydroxy-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6122,O=C(O)C(O)C(C(=O)O)(c1ccccc1)c1ccccc1,"InChI=1S/C16H14O5/c17-13(14(18)19)16(15(20)21,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13,17H,(H,18,19)(H,20,21)",pKa2,6.35,20,Mixed constants,E3bg,Uncertain,S7,,,"butanedioic acid, 2-hydroxy-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6123,CCCc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12,"InChI=1S/C16H14O5/c1-2-3-8-9-4-11(17)13(19)6-15(9)21-16-7-14(20)12(18)5-10(8)16/h4-7,17-19H,2-3H2,1H3",pKa1,3.27,not_stated,"10% ethanol -pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,10% ethanol -serjeant6123,CCCc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12,"InChI=1S/C16H14O5/c1-2-3-8-9-4-11(17)13(19)6-15(9)21-16-7-14(20)12(18)5-10(8)16/h4-7,17-19H,2-3H2,1H3",pKa2,6.17,not_stated,"10% ethanol -pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,10% ethanol -serjeant6123,CCCc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12,"InChI=1S/C16H14O5/c1-2-3-8-9-4-11(17)13(19)6-15(9)21-16-7-14(20)12(18)5-10(8)16/h4-7,17-19H,2-3H2,1H3",pKa3,10.47,not_stated,"10% ethanol -pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,10% ethanol -serjeant6123,CCCc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12,"InChI=1S/C16H14O5/c1-2-3-8-9-4-11(17)13(19)6-15(9)21-16-7-14(20)12(18)5-10(8)16/h4-7,17-19H,2-3H2,1H3",pKa4,11.6,not_stated,"10% ethanol -pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,10% ethanol -serjeant6124,CC(C)CCCC(=O)C1C(=O)c2ccccc2C1=O,"InChI=1S/C16H18O3/c1-10(2)6-5-9-13(17)14-15(18)11-7-3-4-8-12(11)16(14)19/h3-4,7-8,10,14H,5-6,9H2,1-2H3",pKa1,3.5,18,"1% ethanol, mixed constant",O5 or E3d,Uncertain,W25,,,"1,3-Indandione, 2-isoheptanoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18+2,1% ethanol -serjeant6125,C#CC#CC=C=CC(CCC(=O)O)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,"InChI=1S/C16H18O6/c1-2-3-4-5-6-7-11(8-9-13(18)19)16-15(21)14(20)12(17)10-22-16/h1,5,7,11-12,14-17,20-21H,8-10H2,(H,18,19)/t6?,11?,12-,14+,15-,16+/m1/s1",pKa1,4.4,,Conditions not stated,O5(?),Uncertain,B169d,,,"undeca-5,6-dien-8,10-diynoic acid, 4-(β-D-xylopyranosyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6126,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",pKa1,3.59,25,C=0.0025,E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 3-(3',4'-dihydroxycinnamoyl)oxy-1,4,5-trihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Chlorogenic acid,serjeant,,A,, -serjeant6126,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",pKa2,8.59,25,C=0.0025,E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 3-(3',4'-dihydroxycinnamoyl)oxy-1,4,5-trihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Chlorogenic acid,serjeant,,A,, -serjeant6126,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",pKa1,3.5,25,I=0.05(KNO3),E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 3-(3',4'-dihydroxycinnamoyl)oxy-1,4,5-trihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Chlorogenic acid,serjeant,,A,25 (assumed), -serjeant6126,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",pKa2,8.35,25,I=0.05(KNO3),E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 3-(3',4'-dihydroxycinnamoyl)oxy-1,4,5-trihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Chlorogenic acid,serjeant,,A,25 (assumed), -serjeant6127,CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,"InChI=1S/C16H24O2/c1-10(17)11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7/h8-9,18H,1-7H3",pKa1,8.68,25,,O5,Approximate,C70,,,"acetophenone, 3,5-di-tert-butyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant6129,O=C1C=CC(=Nc2ccc(O)c3ccccc23)C=C1,"InChI=1S/C16H11NO2/c18-12-7-5-11(6-8-12)17-15-9-10-16(19)14-4-2-1-3-13(14)15/h1-10,19H",pKa1,9.1,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(4-hydroxynaphth-1-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant6130,O=C1CC2(C(=O)N1)c1ccccc1-c1ccccc12,"InChI=1S/C16H11NO2/c18-14-9-16(15(19)17-14)12-7-3-1-5-10(12)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18,19)",pK(NH),7.72,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"Spiro[fluorene-9,3'-pyrrolidine]-2',5'-dione","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,other,,4% ethanol -serjeant6131,O=C1c2ccccc2C(=O)C1Cc1ccc(Cl)cc1,"InChI=1S/C16H11ClO2/c17-11-7-5-10(6-8-11)9-14-15(18)12-3-1-2-4-13(12)16(14)19/h1-8,14H,9H2",pKa1,5.79,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(4-chlorobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6132,O=C1c2ccccc2C(=O)C1Cc1ccc(Br)cc1,"InChI=1S/C16H11BrO2/c17-11-7-5-10(6-8-11)9-14-15(18)12-3-1-2-4-13(12)16(14)19/h1-8,14H,9H2",pKa1,5.71,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(4-bromobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6133,O=C1c2ccccc2C(=O)C1Cc1ccc(I)cc1,"InChI=1S/C16H11IO2/c17-11-7-5-10(6-8-11)9-14-15(18)12-3-1-2-4-13(12)16(14)19/h1-8,14H,9H2",pKa1,5.9,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(4-iodobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6134,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C1=O,"InChI=1S/C16H11NO3/c18-13-14(19)17-15(20)16(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,17,19,20)",pKa1,5.5,20,Mixed constant,E3bg,Uncertain,H17,,,"2,3,5-Pyrrolidinetrione, 4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6135,O=C1c2ccccc2C(=O)C1Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C16H11NO4/c18-15-12-3-1-2-4-13(12)16(19)14(15)9-10-5-7-11(8-6-10)17(20)21/h1-8,14H,9H2",pKa1,5.06,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6136,Oc1ccccc1N=Nc1c(O)ccc2ccccc12,"InChI=1S/C16H12N2O2/c19-14-8-4-3-7-13(14)17-18-16-12-6-2-1-5-11(12)9-10-15(16)20/h1-10,19-20H",pKa1,7.7,not_stated,I=0.1 (KCl),O5,Uncertain,D37,,,"2-Naphthol, 1-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6136,Oc1ccccc1N=Nc1c(O)ccc2ccccc12,"InChI=1S/C16H12N2O2/c19-14-8-4-3-7-13(14)17-18-16-12-6-2-1-5-11(12)9-10-15(16)20/h1-10,19-20H",pKa2,12.4,not_stated,I=0.1 (KCl),O5,Uncertain,D37,,,"2-Naphthol, 1-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6137,CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C#N,"InChI=1S/C16H12N2O2/c1-16(13(9-17)14(19)18-15(16)20)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13H,1H3,(H,18,19,20)",pKa1,6.2,20,"C=0.0001-0.001, 4% ethanol",E3bg,Uncertain,"F27, F29",,,"3-Pyrrolidinecarbonitrile, 4-methyl-4-(1-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant6138,CC1(c2ccc3ccccc3c2)C(=O)NC(=O)C1C#N,"InChI=1S/C16H12N2O2/c1-16(13(9-17)14(19)18-15(16)20)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13H,1H3,(H,18,19,20)",pKa1,6.25,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"3-Pyrrolidinecarbonitrile, 4-methyl-4-(2-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant6139,O=C1CC(c2ccccc2)(c2ccccc2)C(=O)N1,"InChI=1S/C16H13NO2/c18-14-11-16(15(19)17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,18,19)",pKa1,8.25,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"2,5-Pyrrolidinedione, 3,3-diphenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,4% ethanol -serjeant6140,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C1O,"InChI=1S/C16H13NO3/c18-13-14(19)17-15(20)16(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13,18H,(H,17,19,20)",pKa1,7.65,20,Mixed constant,E3bg,Uncertain,S7,,,"2,5-Pyrrolidinedione, 3-hydroxy-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Malic acid imide, α,α-diphenyl",serjeant,,A,, -serjeant6141,CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C(=O)O,"InChI=1S/C16H13NO4/c1-16(12(14(19)20)13(18)17-15(16)21)11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,1H3,(H,19,20)(H,17,18,21)",pK(COOH),2.94,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29,F27",,,"3-Pyrrolidinecarboxylic acid, 4-methyl-4-(1-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol -serjeant6141,CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C(=O)O,"InChI=1S/C16H13NO4/c1-16(12(14(19)20)13(18)17-15(16)21)11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,1H3,(H,19,20)(H,17,18,21)",pK(NH),8.93,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29,F27",,,"3-Pyrrolidinecarboxylic acid, 4-methyl-4-(1-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol -serjeant6142,CC1=NN(c2ccccc2)C(=O)C1=NNc1ccccc1,"InChI=1S/C16H14N4O/c1-12-15(18-17-13-8-4-2-5-9-13)16(21)20(19-12)14-10-6-3-7-11-14/h2-11,17H,1H3",pKa1,8.9,20,C=0.000002,O5,Uncertain,L16,,,"2-Pyrazolin-5-one, 3-methyl-1-phenyl-4-phenylhydrazono-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6143,CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C(N)=O,"InChI=1S/C16H14N2O3/c1-16(12(13(17)19)14(20)18-15(16)21)11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,1H3,(H2,17,19)(H,18,20,21)",pKa1,7.6,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29,F27",,,"3-Pyrrolidinecarboxamide, 4-methyl-4-(1-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant6144,CC1(c2ccc3ccccc3c2)C(=O)NC(=O)C1C(N)=O,"InChI=1S/C16H14N2O3/c1-16(12(13(17)19)14(20)18-15(16)21)11-7-6-9-4-2-3-5-10(9)8-11/h2-8,12H,1H3,(H2,17,19)(H,18,20,21)",pKa1,7.7,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"3-Pyrrolidinecarboxamide, 4-methyl-4-(2-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant6145,O=C(O)C(SC(C(=O)O)c1ccccc1)c1ccccc1,"InChI=1S/C16H14O4S/c17-15(18)13(11-7-3-1-4-8-11)21-14(16(19)20)12-9-5-2-6-10-12/h1-10,13-14H,(H,17,18)(H,19,20)",pKa1,2.61,25,C<0.001,E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, -serjeant6145,O=C(O)C(SC(C(=O)O)c1ccccc1)c1ccccc1,"InChI=1S/C16H14O4S/c17-15(18)13(11-7-3-1-4-8-11)21-14(16(19)20)12-9-5-2-6-10-12/h1-10,13-14H,(H,17,18)(H,19,20)",pKa2,4.22,25,C<0.001,E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, -serjeant6146,CCOC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,"InChI=1S/C16H14N2O5/c1-2-23-16(22)10-3-5-11(6-4-10)17-18-12-7-8-14(19)13(9-12)15(20)21/h3-9,19H,2H2,1H3,(H,20,21)",pKa2,11.19,,,O5,,M108,,,"benzoic acid, 5-(4-ethoxycarbonylphenylazo)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6147,CC(=O)C(C(=O)Nc1ccccc1)c1ccccc1,"InChI=1S/C16H15NO2/c1-12(18)15(13-8-4-2-5-9-13)16(19)17-14-10-6-3-7-11-14/h2-11,15H,1H3,(H,17,19)",pKa1,10,22,5% v/v ethanol; mixed constant,O5/E3bg,Uncertain,H38,,,"butanamide, 3-oxo-2,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,v/v ethanol; -serjeant6148,CCOC(=O)c1ccc(C(=O)N(O)c2ccccc2)cc1,"InChI=1S/C16H15NO4/c1-2-21-16(19)13-10-8-12(9-11-13)15(18)17(20)14-6-4-3-5-7-14/h3-11,20H,2H2,1H3",pKa1,8,20,"C=0.001, I=0.1(KCl)",E3bg,Approximate,F28,,,Ethyl 4-(N-hydroxy-N-phenyl)carbamoylbenzoate,"['chemaxon_nickname1', 'manual_only_one']",2,"Benzohydroxamic acid, 4-ethoxycarbonyl-N-phenyl",serjeant,,A,, -serjeant6149,O=C(O)CN(CC(=O)O)c1c(O)c(C(=O)O)cc2ccccc12,"InChI=1S/C15H13NO7/c17-11(18)6-16(7-12(19)20)13-9-4-2-1-3-8(9)5-10(14(13)21)15(22)23/h1-5,21H,6-7H2,(H,17,18)(H,19,20)(H,22,23)",pKaH1,0.7,not_stated,,O5,Uncertain,B168,,,"iminodiacetic acid, N-(3-carboxy-2-hydroxynaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant6149,O=C(O)CN(CC(=O)O)c1c(O)c(C(=O)O)cc2ccccc12,"InChI=1S/C15H13NO7/c17-11(18)6-16(7-12(19)20)13-9-4-2-1-3-8(9)5-10(14(13)21)15(22)23/h1-5,21H,6-7H2,(H,17,18)(H,19,20)(H,22,23)",pKa1,2.7,not_stated,,O5,Uncertain,B168,,,"iminodiacetic acid, N-(3-carboxy-2-hydroxynaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6149,O=C(O)CN(CC(=O)O)c1c(O)c(C(=O)O)cc2ccccc12,"InChI=1S/C15H13NO7/c17-11(18)6-16(7-12(19)20)13-9-4-2-1-3-8(9)5-10(14(13)21)15(22)23/h1-5,21H,6-7H2,(H,17,18)(H,19,20)(H,22,23)",pKa2,8.5,not_stated,,O5,Uncertain,B168,,,"iminodiacetic acid, N-(3-carboxy-2-hydroxynaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6149,O=C(O)CN(CC(=O)O)c1c(O)c(C(=O)O)cc2ccccc12,"InChI=1S/C15H13NO7/c17-11(18)6-16(7-12(19)20)13-9-4-2-1-3-8(9)5-10(14(13)21)15(22)23/h1-5,21H,6-7H2,(H,17,18)(H,19,20)(H,22,23)",pKa3,9.7,not_stated,,O5,Uncertain,B168,,,"iminodiacetic acid, N-(3-carboxy-2-hydroxynaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6149,O=C(O)CN(CC(=O)O)c1c(O)c(C(=O)O)cc2ccccc12,"InChI=1S/C15H13NO7/c17-11(18)6-16(7-12(19)20)13-9-4-2-1-3-8(9)5-10(14(13)21)15(22)23/h1-5,21H,6-7H2,(H,17,18)(H,19,20)(H,22,23)",pKa4,13.8,not_stated,,O5,Uncertain,B168,,,"iminodiacetic acid, N-(3-carboxy-2-hydroxynaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6151,Cc1ccccc1C(c1ccccc1C)C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C16H16N2O4/c1-11-7-3-5-9-13(11)15(16(17(19)20)18(21)22)14-10-6-4-8-12(14)2/h3-10,15-16H,1-2H3",pKa1,5.8,20,,O5,Approximate,T58a,,,"ethane, 1,1-bis(o-tolyl)-2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6152,CCOC(=O)[C-](C(=O)OCC)c1[nH+]ccc2ccccc12,"InChI=1S/C16H16NO4/c1-3-20-15(18)13(16(19)21-4-2)14-12-8-6-5-7-11(12)9-10-17-14/h5-10H,3-4H2,1-2H3/q-1/p+1",pKa1,5.5,not_stated,,O5,Uncertain,N31,Values in mixed solvents are also given,,Bis(ethoxycarbonyl)isoquinoliniomethanide,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant6153,CCOC(=O)[C-](C(=O)OCC)[n+]1cccc2ccccc21,"InChI=1S/C16H17NO4/c1-3-20-15(18)14(16(19)21-4-2)17-11-7-9-12-8-5-6-10-13(12)17/h5-11H,3-4H2,1-2H3",pKa1,5.03,not_stated,,O5,Uncertain,N31,Values in mixed solvents are also given,,Bis(ethoxycarbonyl)quinoliniomethanide,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant6157,CN(C)Cc1c(O)c(O)c(CN(C)C)c2ccccc12,"InChI=1S/C16H22N2O2/c1-17(2)9-13-11-7-5-6-8-12(11)14(10-18(3)4)16(20)15(13)19/h5-8,19-20H,9-10H2,1-4H3",pKaH1,5.07,31.5,"I=0.2(KCl), mixed constants",E3bg,Approximate,S33,,,"2,3-Naphthalenediol, 1,4-bis(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant6157,CN(C)Cc1c(O)c(O)c(CN(C)C)c2ccccc12,"InChI=1S/C16H22N2O2/c1-17(2)9-13-11-7-5-6-8-12(11)14(10-18(3)4)16(20)15(13)19/h5-8,19-20H,9-10H2,1-4H3",pKa1,9.7,31.5,"I=0.2(KCl), mixed constants",E3bg,Uncertain,S33,,,"2,3-Naphthalenediol, 1,4-bis(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,31.5 (assumed), -serjeant6161,CN(C)Cc1cc(C(C)(C)C)cc(CN(C)C)c1O,"InChI=1S/C16H28N2O/c1-16(2,3)14-8-12(10-17(4)5)15(19)13(9-14)11-18(6)7/h8-9,19H,10-11H2,1-7H3",pKa1,6.3,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2,6-bis(dimethylaminomethyl)-4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKaH2,2,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,(Octamethylenedinitrilo)tetraacetic acid,serjeant,,AH,, -serjeant6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKaH1,2.75,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,(Octamethylenedinitrilo)tetraacetic acid,serjeant,,AH,, -serjeant6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKa1,9.91,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,(Octamethylenedinitrilo)tetraacetic acid,serjeant,,A,20 (assumed), -serjeant6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKa2,10.77,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,(Octamethylenedinitrilo)tetraacetic acid,serjeant,,A,20 (assumed), -serjeant6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKaH2,2,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,(Octamethylenedinitrilo)tetraacetic acid,serjeant,,AH,, -serjeant6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKaH1,2.75,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,(Octamethylenedinitrilo)tetraacetic acid,serjeant,,AH,, -serjeant6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKa1,9.94,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,(Octamethylenedinitrilo)tetraacetic acid,serjeant,,A,20 (assumed), -serjeant6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKa2,10.75,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,(Octamethylenedinitrilo)tetraacetic acid,serjeant,,A,20 (assumed), -serjeant6164,CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H30N2O6/c1-2-3-4-5-6-7-8-17(11-14(19)20)9-10-18(12-15(21)22)13-16(23)24/h2-13H2,1H3,(H,19,20)(H,21,22)(H,23,24)",pKaH1,1.9,24.2,C=0.002,E3bg,Uncertain,B149,,,"3,6-Diazaoctanedioic acid, 3-(carboxymethyl)-6-octyl-","['OPSIN_name1', 'chemaxon_name1']",2,N-Octyl(ethylenedinitrilo)triacetic acid,serjeant,,AH,, -serjeant6164,CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H30N2O6/c1-2-3-4-5-6-7-8-17(11-14(19)20)9-10-18(12-15(21)22)13-16(23)24/h2-13H2,1H3,(H,19,20)(H,21,22)(H,23,24)",pKa1,6.53,24.2,C=0.002,E3bg,Approximate,B149,,,"3,6-Diazaoctanedioic acid, 3-(carboxymethyl)-6-octyl-","['OPSIN_name1', 'chemaxon_name1']",2,N-Octyl(ethylenedinitrilo)triacetic acid,serjeant,,A,24.2 (assumed), -serjeant6164,CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H30N2O6/c1-2-3-4-5-6-7-8-17(11-14(19)20)9-10-18(12-15(21)22)13-16(23)24/h2-13H2,1H3,(H,19,20)(H,21,22)(H,23,24)",pKa2,9.76,24.2,C=0.002,E3bg,Approximate,B149,,,"3,6-Diazaoctanedioic acid, 3-(carboxymethyl)-6-octyl-","['OPSIN_name1', 'chemaxon_name1']",2,N-Octyl(ethylenedinitrilo)triacetic acid,serjeant,,A,24.2 (assumed), -serjeant6166,CCCCCCCCCCCCCCC(C(=O)O)S(=O)(=O)O,"InChI=1S/C16H32O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(17)18)22(19,20)21/h15H,2-14H2,1H3,(H,17,18)(H,19,20,21)",pKa1,2.43,,,,,I22,,,"hexadecanoic acid, 2-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Palmitic acid, α-sulfo",serjeant,,A,, -serjeant6166,CCCCCCCCCCCCCCC(C(=O)O)S(=O)(=O)O,"InChI=1S/C16H32O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(17)18)22(19,20)21/h15H,2-14H2,1H3,(H,17,18)(H,19,20,21)",pKa2,5.15,,,,,I22,,,"hexadecanoic acid, 2-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Palmitic acid, α-sulfo",serjeant,,A,, -serjeant6167,CCCCC(CC)COP(=O)(O)OCC(CC)CCCC,"InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)",pKa1,2.85,25,,,,S140,,,Bis(2-ethylhexyl) hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant6168,O=C1C(Cl)=CC(=Nc2ccc(O)c3ccccc23)C=C1Cl,"InChI=1S/C16H9Cl2NO2/c17-12-7-9(8-13(18)16(12)21)19-14-5-6-15(20)11-4-2-1-3-10(11)14/h1-8,20H",pKa1,6.8,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(4-hydroxynaphth-1-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant6169,O=C1C(Br)=CC(=Nc2ccc(O)c3ccccc23)C=C1Br,"InChI=1S/C16H9Br2NO2/c17-12-7-9(8-13(18)16(12)21)19-14-5-6-15(20)11-4-2-1-3-10(11)14/h1-8,20H",pKa1,6.9,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(4-hydroxynaphth-1-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant6170,Cc1ccc2c(N=C3C=C(Cl)C(=O)C(Cl)=C3)ccc(O)c2n1,"InChI=1S/C16H10Cl2N2O2/c1-8-2-3-10-13(4-5-14(21)15(10)19-8)20-9-6-11(17)16(22)12(18)7-9/h2-7,21H,1H3",pKa1,5.9,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(8-hydroxy-2-methylquinolin-5-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant6171,Cc1ccc2c(N=C3C=C(Br)C(=O)C(Br)=C3)ccc(O)c2n1,"InChI=1S/C16H10Br2N2O2/c1-8-2-3-10-13(4-5-14(21)15(10)19-8)20-9-6-11(17)16(22)12(18)7-9/h2-7,21H,1H3",pKa1,6,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(8-hydroxy-2-methylquinolin-5-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant6172,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c([N+](=O)[O-])c1,"InChI=1S/C16H10N4O12S2/c21-15-11(5-8(19(23)24)6-12(15)20(25)26)17-18-14-10-2-1-9(33(27,28)29)3-7(10)4-13(16(14)22)34(30,31)32/h1-6,21-22H,(H,27,28,29)(H,30,31,32)",pK(OH-benzene),2.02,not_stated,"I~0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-3,5-dinitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6172,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c([N+](=O)[O-])c1,"InChI=1S/C16H10N4O12S2/c21-15-11(5-8(19(23)24)6-12(15)20(25)26)17-18-14-10-2-1-9(33(27,28)29)3-7(10)4-13(16(14)22)34(30,31)32/h1-6,21-22H,(H,27,28,29)(H,30,31,32)",pK(naphthalene-OH),12.2,not_stated,"I~0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-3,5-dinitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6173,Oc1ccc2ccccc2c1N=Nc1ccc(Cl)cc1,"InChI=1S/C16H11ClN2O/c17-12-6-8-13(9-7-12)18-19-16-14-4-2-1-3-11(14)5-10-15(16)20/h1-10,20H",pKa2,9.3,20,"C=0.00004, mixed constant",O5,Uncertain,S106,,,"2-Naphthol, 1-(4-chlorophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6174,O=[N+]([O-])c1cccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1,"InChI=1S/C16H11N3O6S/c20-16-7-6-15(14-9-12(26(23,24)25)4-5-13(14)16)18-17-10-2-1-3-11(8-10)19(21)22/h1-9,20H,(H,23,24,25)",pKa1,7.47,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-(3-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6175,O=[N+]([O-])c1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1,"InChI=1S/C16H11N3O6S/c20-16-8-7-15(14-9-12(26(23,24)25)5-6-13(14)16)18-17-10-1-3-11(4-2-10)19(21)22/h1-9,20H,(H,23,24,25)",pKa1,8.08,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6176,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc(O)cc3ccccc23)c1O,"InChI=1S/C16H11N3O7S/c20-10-5-9-3-1-2-4-12(9)13(6-10)17-18-14-7-11(27(24,25)26)8-15(16(14)21)19(22)23/h1-8,20-21H,(H,24,25,26)",pKa1(SO3H),3.83,not_stated,"C=0.0002, mixed constants",E3bg,Uncertain,K18,,,"benzenesulfonic acid, 4-hydroxy-3-(3-hydroxynaphth-1-ylazo)-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,Solochrome Fast Grey R.A.,serjeant,,A,, -serjeant6176,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc(O)cc3ccccc23)c1O,"InChI=1S/C16H11N3O7S/c20-10-5-9-3-1-2-4-12(9)13(6-10)17-18-14-7-11(27(24,25)26)8-15(16(14)21)19(22)23/h1-8,20-21H,(H,24,25,26)",pKa2(4-OH),10.53,not_stated,"C=0.0002, mixed constants",E3bg,Uncertain,K18,,,"benzenesulfonic acid, 4-hydroxy-3-(3-hydroxynaphth-1-ylazo)-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,Solochrome Fast Grey R.A.,serjeant,,A,, -serjeant6176,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc(O)cc3ccccc23)c1O,"InChI=1S/C16H11N3O7S/c20-10-5-9-3-1-2-4-12(9)13(6-10)17-18-14-7-11(27(24,25)26)8-15(16(14)21)19(22)23/h1-8,20-21H,(H,24,25,26)",pKa3(3-OH),10.7,not_stated,"C=0.0002, mixed constants",E3bg,Uncertain,K18,,,"benzenesulfonic acid, 4-hydroxy-3-(3-hydroxynaphth-1-ylazo)-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,Solochrome Fast Grey R.A.,serjeant,,A,, -serjeant6177,O=[N+]([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,"InChI=1S/C16H11N3O10S2/c20-12-7-9(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-10-3-1-2-4-11(10)19(22)23/h1-7,20-21H,(H,24,25,26)(H,27,28,29)",pKa3,8.96,25,"C=0.000025, I=0.1(NaClO4), mixed constant",O5,Approximate,T46,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6178,O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1,"InChI=1S/C16H11N3O10S2/c20-12-7-11(30(24,25)26)4-8-5-13(31(27,28)29)15(16(21)14(8)12)18-17-9-2-1-3-10(6-9)19(22)23/h1-7,20-21H,(H,24,25,26)(H,27,28,29)",pKa3,8.6,25,"C=0.000025, I=0.1(NaClO4), mixed constant",O5,Approximate,T46,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(3-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6179,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,"InChI=1S/C16H11N3O10S2/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23/h1-7,20-21H,(H,24,25,26)(H,27,28,29)",pKa1(SO3H),3.86,not_stated,"[Disodium salt=(Chromotrope 2B)] C=0.0002, mixed constants",E3bg,Uncertain,K21,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6179,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,"InChI=1S/C16H11N3O10S2/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23/h1-7,20-21H,(H,24,25,26)(H,27,28,29)",pKa2(SO3H),6.8,not_stated,"[Disodium salt=(Chromotrope 2B)] C=0.0002, mixed constants",E3bg,Uncertain,K21,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6179,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,"InChI=1S/C16H11N3O10S2/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23/h1-7,20-21H,(H,24,25,26)(H,27,28,29)",pKa3(OH),9.27,not_stated,"[Disodium salt=(Chromotrope 2B)] C=0.0002, mixed constants",E3bg,Uncertain,K21,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6179,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,"InChI=1S/C16H11N3O10S2/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23/h1-7,20-21H,(H,24,25,26)(H,27,28,29)",pKa4(OH),9.86,not_stated,"[Disodium salt=(Chromotrope 2B)] C=0.0002, mixed constants",E3bg,Uncertain,K21,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6180,O=[N+]([O-])c1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1,"InChI=1S/C16H11N3O10S2/c20-13-7-9(19(22)23)1-4-12(13)17-18-15-11-3-2-10(30(24,25)26)5-8(11)6-14(16(15)21)31(27,28)29/h1-7,20-21H,(H,24,25,26)(H,27,28,29)",pK(OH-benzene),6.59,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6180,O=[N+]([O-])c1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1,"InChI=1S/C16H11N3O10S2/c20-13-7-9(19(22)23)1-4-12(13)17-18-15-11-3-2-10(30(24,25)26)5-8(11)6-14(16(15)21)31(27,28)29/h1-7,20-21H,(H,24,25,26)(H,27,28,29)",pK(naphthalene-OH),12.95,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6181,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1O,"InChI=1S/C16H11N3O13S3/c20-15-11(5-9(34(27,28)29)6-12(15)19(22)23)17-18-14-10-2-1-8(33(24,25)26)3-7(10)4-13(16(14)21)35(30,31)32/h1-6,20-21H,(H,24,25,26)(H,27,28,29)(H,30,31,32)",pK(OH-benzene),4.03,not_stated,"I=0.1, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-3-nitro-5-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6181,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1O,"InChI=1S/C16H11N3O13S3/c20-15-11(5-9(34(27,28)29)6-12(15)19(22)23)17-18-14-10-2-1-8(33(24,25)26)3-7(10)4-13(16(14)21)35(30,31)32/h1-6,20-21H,(H,24,25,26)(H,27,28,29)(H,30,31,32)",pK(naphthalene-OH),12.6,not_stated,"I=0.1, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-3-nitro-5-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6182,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c(S(=O)(=O)O)c1,"InChI=1S/C16H11N3O13S3/c20-15-11(5-8(19(22)23)6-13(15)35(30,31)32)17-18-14-10-2-1-9(33(24,25)26)3-7(10)4-12(16(14)21)34(27,28)29/h1-6,20-21H,(H,24,25,26)(H,27,28,29)(H,30,31,32)",pK(OH-benzene),4.29,not_stated,"I=0.1, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-5-nitro-3-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6182,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c(S(=O)(=O)O)c1,"InChI=1S/C16H11N3O13S3/c20-15-11(5-8(19(22)23)6-13(15)35(30,31)32)17-18-14-10-2-1-9(33(24,25)26)3-7(10)4-12(16(14)21)34(27,28)29/h1-6,20-21H,(H,24,25,26)(H,27,28,29)(H,30,31,32)",pK(naphthalene-OH),11.91,not_stated,"I=0.1, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-5-nitro-3-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6183,O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3ccccc23)cc1,"InChI=1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,19H,(H,20,21,22)",pKa1,11.4,,,,,S106,,,"benzenesulfonic acid, 4-(2-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6184,O=S(=O)(O)c1ccc(N=Nc2ccc(O)c3ccccc23)cc1,"InChI=1S/C16H12N2O4S/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22/h1-10,19H,(H,20,21,22)",pKa1,8.2,,,,,S106,,,"benzenesulfonic acid, 4-(4-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6185,O=S(=O)(O)c1ccc2c(O)ccc(N=Nc3ccccc3)c2c1,"InChI=1S/C16H12N2O4S/c19-16-9-8-15(18-17-11-4-2-1-3-5-11)14-10-12(23(20,21)22)6-7-13(14)16/h1-10,19H,(H,20,21,22)",pKa1,7.3,20,"C=0.000004, I=0.25 (mixed constant)",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa2(OH),7.03,20,"C=0.000013, I=0.1",O5,Approximate,C67,Thermodynamic quantities are derived from the results,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, -serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa3(OH),13.04,20,"C=0.000013, I=0.1",O5,Approximate,C67,Thermodynamic quantities are derived from the results,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, -serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa2(OH),7.22,,"C=0.00003, extrapolation of values obtained in dioxane/water mixtures",O5,Uncertain,C68,,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, -serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa3(OH),13.39,25,C=0.0004 in (CH3)4NOH,O7,Uncertain,C68,,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, -serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa2(OH),6.94,30,"C=0.000013, I=0.1",O5,Approximate,C67,Thermodynamic quantities are derived from the results,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, -serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa2(OH),6.88,40,"C=0.000013, I=0.1",O5,Approximate,C67,Thermodynamic quantities are derived from the results,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, -serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa2(OH),6.83,50,"C=0.000013, I=0.1",O5,Approximate,C67,Thermodynamic quantities are derived from the results,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, -serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa2(OH),6.79,60,"C=0.000013, I=0.1",O5,Approximate,C67,Thermodynamic quantities are derived from the results,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, -serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa3(OH),12.78,30,"C=0.000013, I=0.1",O5,Approximate,C67,Thermodynamic quantities are derived from the results,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, -serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa3(OH),12.56,40,"C=0.000013, I=0.1",O5,Approximate,C67,Thermodynamic quantities are derived from the results,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, -serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa3(OH),12.36,50,"C=0.000013, I=0.1",O5,Approximate,C67,Thermodynamic quantities are derived from the results,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, -serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa3(OH),12.19,60,"C=0.000013, I=0.1",O5,Approximate,C67,Thermodynamic quantities are derived from the results,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, -serjeant6187,O=S(=O)(O)c1ccc(O)c(N=Nc2cc(O)cc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-11-7-10-3-1-2-4-13(10)14(8-11)17-18-15-9-12(24(21,22)23)5-6-16(15)20/h1-9,19-20H,(H,21,22,23)",pKa2(4-OH),7.4,not_stated,"C=0.0002, mixed constants",E3bg,Uncertain,K19,,,"benzenesulfonic acid, 4-hydroxy-3-(3-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,Sodium salt is Solochrome Violet R.S.,serjeant,,A,, -serjeant6187,O=S(=O)(O)c1ccc(O)c(N=Nc2cc(O)cc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-11-7-10-3-1-2-4-13(10)14(8-11)17-18-15-9-12(24(21,22)23)5-6-16(15)20/h1-9,19-20H,(H,21,22,23)",pKa3(3-OH),9.45,not_stated,"C=0.0002, mixed constants",E3bg,Uncertain,K19,,,"benzenesulfonic acid, 4-hydroxy-3-(3-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,Sodium salt is Solochrome Violet R.S.,serjeant,,A,, -serjeant6188,O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)c3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-15-8-6-13(11-3-1-2-4-12(11)15)17-18-14-9-10(24(21,22)23)5-7-16(14)20/h1-9,19-20H,(H,21,22,23)",pKa2(naphthalene-OH),7,not_stated,"C=0.0002, mixed constants",E3bg,Uncertain,K20,,,"benzenesulfonic acid, 4-hydroxy-3-(4-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,Solochrome Black P.V.,serjeant,,A,, -serjeant6188,O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)c3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-15-8-6-13(11-3-1-2-4-12(11)15)17-18-14-9-10(24(21,22)23)5-7-16(14)20/h1-9,19-20H,(H,21,22,23)",pKa3(benzene-OH),11.3,not_stated,"C=0.0002, mixed constants",E3bg,Uncertain,K20,,,"benzenesulfonic acid, 4-hydroxy-3-(4-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,Solochrome Black P.V.,serjeant,,A,, -serjeant6189,O=S(=O)(O)c1cc(N=Nc2ccc(O)cc2O)c(O)c2ccccc12,"InChI=1S/C16H12N2O6S/c19-9-5-6-12(14(20)7-9)17-18-13-8-15(25(22,23)24)10-3-1-2-4-11(10)16(13)21/h1-8,19-21H,(H,22,23,24)",pKa2,7,25,"C=0.00002, I=0.1",O5,Uncertain,N26,,,"1-Naphthalenesulfonic acid, 3-(2,4-dihydroxyphenylazo)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, -serjeant6189,O=S(=O)(O)c1cc(N=Nc2ccc(O)cc2O)c(O)c2ccccc12,"InChI=1S/C16H12N2O6S/c19-9-5-6-12(14(20)7-9)17-18-13-8-15(25(22,23)24)10-3-1-2-4-11(10)16(13)21/h1-8,19-21H,(H,22,23,24)",pKa3,9.2,25,"C=0.00002, I=0.1",O5,Uncertain,N26,,,"1-Naphthalenesulfonic acid, 3-(2,4-dihydroxyphenylazo)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, -serjeant6190,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H12N2O8S2/c19-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)18-17-10-4-2-1-3-5-10/h1-8,19-20H,(H,21,22,23)(H,24,25,26)",pKa3,9.15,25,"C=0.002, I=0.1(KNO3), concentration constant",E3bg,Approximate,N10,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6190,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H12N2O8S2/c19-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)18-17-10-4-2-1-3-5-10/h1-8,19-20H,(H,21,22,23)(H,24,25,26)",pKa3(OH),9.3,25,"C=0.00002, I=0.1(NaClO4), mixed constant",O5,Uncertain,M87,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6191,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3O)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H12N2O8S2/c19-13-4-2-1-3-12(13)17-18-15-11-6-5-10(27(21,22)23)7-9(11)8-14(16(15)20)28(24,25)26/h1-8,19-20H,(H,21,22,23)(H,24,25,26)",pK(OH-benzene),7.3,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6191,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3O)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H12N2O8S2/c19-13-4-2-1-3-12(13)17-18-15-11-6-5-10(27(21,22)23)7-9(11)8-14(16(15)20)28(24,25)26/h1-8,19-20H,(H,21,22,23)(H,24,25,26)",pK(naphthalene-OH),12.62,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6193,O=S(=O)(O)c1ccc(N=Nc2c(O)cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c23)cc1,"InChI=1S/C16H12N2O10S3/c19-12-8-14(31(26,27)28)11-2-1-3-13(30(23,24)25)15(11)16(12)18-17-9-4-6-10(7-5-9)29(20,21)22/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28)",pKa3,10.5,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"1,5-Naphthalenedisulfonic acid, 3-hydroxy-4-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6194,O=S(=O)(O)c1ccc(N=Nc2cc(S(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3c2O)cc1,"InChI=1S/C16H12N2O10S3/c19-16-13-7-11(30(23,24)25)5-6-12(13)15(31(26,27)28)8-14(16)18-17-9-1-3-10(4-2-9)29(20,21)22/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28)",pKa3,7.2,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"1,6-Naphthalenedisulfonic acid, 4-hydroxy-3-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6195,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cccc(S(=O)(=O)O)c3c2O)cc1,"InChI=1S/C16H12N2O10S3/c19-16-14-9(2-1-3-12(14)30(23,24)25)8-13(31(26,27)28)15(16)18-17-10-4-6-11(7-5-10)29(20,21)22/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28)",pKa3,9.4,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"2,5-Naphthalenedisulfonic acid, 4-hydroxy-3-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6196,O=S(=O)(O)c1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1,"InChI=1S/C16H12N2O10S3/c19-16-14(31(26,27)28)8-9-7-12(30(23,24)25)5-6-13(9)15(16)18-17-10-1-3-11(4-2-10)29(20,21)22/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28)",pKa3,10.6,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6197,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)cc1,"InChI=1S/C16H12N2O10S3/c19-16-13-6-5-12(30(23,24)25)7-9(13)8-14(31(26,27)28)15(16)18-17-10-1-3-11(4-2-10)29(20,21)22/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28)",pKa3,10.4,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"2,7-Naphthalenedisulfonic acid, 4-hydroxy-3-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6198,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H12N2O11S3/c19-11-7-9(30(21,22)23)5-8-6-13(32(27,28)29)15(16(20)14(8)11)18-17-10-3-1-2-4-12(10)31(24,25)26/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29)",pKa4,9.35,25,"C=0.002, I=0.1(KNO3), concentration constant",E3bg,Approximate,N10,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6198,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H12N2O11S3/c19-11-7-9(30(21,22)23)5-8-6-13(32(27,28)29)15(16(20)14(8)11)18-17-10-3-1-2-4-12(10)31(24,25)26/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29)",pKa4,9.76,25,"C=0.00003, I=0.1(NaClO4), mixed constant",O5,Uncertain,M88,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6199,O=S(=O)(O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1,"InChI=1S/C16H12N2O11S3/c19-12-7-11(31(24,25)26)4-8-5-13(32(27,28)29)15(16(20)14(8)12)18-17-9-2-1-3-10(6-9)30(21,22)23/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29)",pKa4(OH),8.85,25,"C=0.002, I=0.1(KNO3), concentration constant",E3bg,Approximate,N10,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(3-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6200,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,"InChI=1S/C16H12N2O11S3/c19-12-7-11(31(24,25)26)5-8-6-13(32(27,28)29)15(16(20)14(8)12)18-17-9-1-3-10(4-2-9)30(21,22)23/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29)",pKa4(OH),8.9,25,"C=0.002, I=0.1(KNO3), concentration constant",E3bg,Approximate,M10,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6202,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c12,"InChI=1S/C16H13N3O7S2/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26)",pK(OH),12.72,25,"I=0.1(KNO3), mixed constant",O5,Approximate,E29,,,"2,7-Naphthalenedisulfonic acid, 5-amino-4-hydroxy-3-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6203,Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(N=Nc3ccccc3O)c(O)c12,"InChI=1S/C16H13N3O8S2/c17-15-13(29(25,26)27)7-12(28(22,23)24)8-5-6-10(16(21)14(8)15)19-18-9-3-1-2-4-11(9)20/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)",pKa3,7.4,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"1,3-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-6-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6203,Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(N=Nc3ccccc3O)c(O)c12,"InChI=1S/C16H13N3O8S2/c17-15-13(29(25,26)27)7-12(28(22,23)24)8-5-6-10(16(21)14(8)15)19-18-9-3-1-2-4-11(9)20/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)",pKa4,11.6,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"1,3-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-6-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6204,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3O)c(O)c12,"InChI=1S/C16H13N3O8S2/c17-10-7-9(28(22,23)24)5-8-6-13(29(25,26)27)15(16(21)14(8)10)19-18-11-3-1-2-4-12(11)20/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)",pKa3,8.4,not_stated,I=0.1 (KCl),O5,Uncertain,D37,,,"2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-6-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6204,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3O)c(O)c12,"InChI=1S/C16H13N3O8S2/c17-10-7-9(28(22,23)24)5-8-6-13(29(25,26)27)15(16(21)14(8)10)19-18-11-3-1-2-4-12(11)20/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)",pKa4,11.9,not_stated,I=0.1 (KCl),O5,Uncertain,D37,,,"2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-6-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6205,Nc1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1,"InChI=1S/C16H13N3O8S2/c17-9-1-4-12(13(20)7-9)18-19-15-11-3-2-10(28(22,23)24)5-8(11)6-14(16(15)21)29(25,26)27/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)",pK(OH-benzene),7.28,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(4-amino-2-hydroxyphenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6205,Nc1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1,"InChI=1S/C16H13N3O8S2/c17-9-1-4-12(13(20)7-9)18-19-15-11-3-2-10(28(22,23)24)5-8(11)6-14(16(15)21)29(25,26)27/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)",pK(naphthalene-OH),12.51,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(4-amino-2-hydroxyphenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6206,N=C(N)NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1,"InChI=1S/C16H14N6O3S/c17-16(18)22-26(24,25)11-5-3-10(4-6-11)20-21-13-7-8-14(23)15-12(13)2-1-9-19-15/h1-9,23H,(H4,17,18,22)",pKa1,8.4,,,O,,K60a,,,"benzenesulfonamide, N-amidino-4-(8-hydroxyquinolin-5-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6207,Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1,"InChI=1S/C16H14N4O7S2/c17-9-1-3-10(4-2-9)19-20-15-13(29(25,26)27)6-8-5-11(28(22,23)24)7-12(18)14(8)16(15)21/h1-7,21H,17-18H2,(H,22,23,24)(H,25,26,27)",pK(OH),12.34,25,"I=0.1(KNO3), mixed constant",O5,Approximate,E29,,,"2,7-Naphthalenedisulfonic acid, 4-amino-6-(4-aminophenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6211,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,"InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1",pK(COOH),2.8,not_stated,I=0.1 (KCl),E3bg,Uncertain,W13,,,"4,1-Thiaazabicyclo[3.2.0]heptane-2-carboxylic acid, 6-benzylcarbonylamino-3,3-dimethyl-7-oxo-","['cirpy_nickname1', 'cirpy_nickname2', 'pubchem_nickname1', 'pubchem_nickname2', 'chemaxon_nickname1']",5,Penicillin G; Benzylpenicillinic acid,serjeant,,other,, -serjeant6214,O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O,"InChI=1S/C16H22N2O8P2/c19-13-7-3-1-5-11(13)15(27(21,22)23)17-9-10-18-16(28(24,25)26)12-6-2-4-8-14(12)20/h1-8,15-20H,9-10H2,(H2,21,22,23)(H2,24,25,26)",pKa1,4.16,25,"C=0.008, I=0.5(NaClO4), concentration constants",E3bg,Approximate,F26,,,"2,5-Diazahexane-1,6-diphosphonic acid, 1,6-bis(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6214,O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O,"InChI=1S/C16H22N2O8P2/c19-13-7-3-1-5-11(13)15(27(21,22)23)17-9-10-18-16(28(24,25)26)12-6-2-4-8-14(12)20/h1-8,15-20H,9-10H2,(H2,21,22,23)(H2,24,25,26)",pKa2,6.57,25,"C=0.008, I=0.5(NaClO4), concentration constants",E3bg,Approximate,F26,,,"2,5-Diazahexane-1,6-diphosphonic acid, 1,6-bis(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6214,O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O,"InChI=1S/C16H22N2O8P2/c19-13-7-3-1-5-11(13)15(27(21,22)23)17-9-10-18-16(28(24,25)26)12-6-2-4-8-14(12)20/h1-8,15-20H,9-10H2,(H2,21,22,23)(H2,24,25,26)",pKa3,7.38,25,"C=0.008, I=0.5(NaClO4), concentration constants",E3bg,Approximate,F26,,,"2,5-Diazahexane-1,6-diphosphonic acid, 1,6-bis(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6214,O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O,"InChI=1S/C16H22N2O8P2/c19-13-7-3-1-5-11(13)15(27(21,22)23)17-9-10-18-16(28(24,25)26)12-6-2-4-8-14(12)20/h1-8,15-20H,9-10H2,(H2,21,22,23)(H2,24,25,26)",pKa4,9.61,25,"C=0.008, I=0.5(NaClO4), concentration constants",E3bg,Approximate,F26,,,"2,5-Diazahexane-1,6-diphosphonic acid, 1,6-bis(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6215,O=[N+]([O-])c1cc(Cl)c(O)c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1,"InChI=1S/C16H10ClN3O10S2/c17-11-5-8(20(23)24)6-12(15(11)21)18-19-14-10-2-1-9(31(25,26)27)3-7(10)4-13(16(14)22)32(28,29)30/h1-6,21-22H,(H,25,26,27)(H,28,29,30)",pK(OH-benzene),3.62,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(3-chloro-2-hydroxy-5-nitrophenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6215,O=[N+]([O-])c1cc(Cl)c(O)c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1,"InChI=1S/C16H10ClN3O10S2/c17-11-5-8(20(23)24)6-12(15(11)21)18-19-14-10-2-1-9(31(25,26)27)3-7(10)4-13(16(14)22)32(28,29)30/h1-6,21-22H,(H,25,26,27)(H,28,29,30)",pK(naphthalene-OH),11.77,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(3-chloro-2-hydroxy-5-nitrophenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6216,O=S(=O)(O)c1cc(N=Nc2ccc(Cl)cc2)c(O)c2ccccc12,"InChI=1S/C16H11ClN2O4S/c17-10-5-7-11(8-6-10)18-19-14-9-15(24(21,22)23)12-3-1-2-4-13(12)16(14)20/h1-9,20H,(H,21,22,23)",pKa2,7.8,20,"C=0.00004, mixed constant",O5,Uncertain,S106,,,"1-Naphthalenesulfonic acid, 3-(4-chlorophenylazo)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6217,O=S(=O)(O)c1cccc2ccc(O)c(N=Nc3ccc(Cl)cc3)c12,"InChI=1S/C16H11ClN2O4S/c17-11-5-7-12(8-6-11)18-19-16-13(20)9-4-10-2-1-3-14(15(10)16)24(21,22)23/h1-9,20H,(H,21,22,23)",pKa2,12.1,20,"C=0.00004, mixed constant",O5,Uncertain,S106,,,"1-Naphthalenesulfonic acid, 8-(4-chlorophenylazo)-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6218,O=S(=O)(O)c1cc2ccccc2c(O)c1N=Nc1ccc(Cl)cc1,"InChI=1S/C16H11ClN2O4S/c17-11-5-7-12(8-6-11)18-19-15-14(24(21,22)23)9-10-3-1-2-4-13(10)16(15)20/h1-9,20H,(H,21,22,23)",pKa2,11.3,20,mixed constant,O5,Uncertain,S106,,,"2-Naphthalenesulfonic acid, 3-(4-chlorophenylazo)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6219,O=S(=O)(O)c1ccc2c(N=Nc3ccc(Cl)cc3)c(O)ccc2c1,"InChI=1S/C16H11ClN2O4S/c17-11-2-4-12(5-3-11)18-19-16-14-7-6-13(24(21,22)23)9-10(14)1-8-15(16)20/h1-9,20H,(H,21,22,23)",pKa2,10.3,20,"C=0.00004, mixed constant",O5,Uncertain,S106,,,"2-Naphthalenesulfonic acid, 5-(4-chlorophenylazo)-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6220,O=S(=O)(O)c1ccc2c(O)ccc(N=Nc3cccc(Cl)c3)c2c1,"InChI=1S/C16H11ClN2O4S/c17-10-2-1-3-11(8-10)18-19-15-6-7-16(20)13-5-4-12(9-14(13)15)24(21,22)23/h1-9,20H,(H,21,22,23)",pKa1,7.49,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 8-(3-chlorophenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6221,O=S(=O)(O)c1ccc2c(O)ccc(N=Nc3ccc(Cl)cc3)c2c1,"InChI=1S/C16H11ClN2O4S/c17-10-1-3-11(4-2-10)18-19-15-7-8-16(20)13-6-5-12(9-14(13)15)24(21,22)23/h1-9,20H,(H,21,22,23)",pKa1,7.4,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 8-(4-chlorophenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6222,O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccc(Cl)cc3)c(O)ccc2c1,"InChI=1S/C16H11ClN2O7S2/c17-10-2-4-11(5-3-10)18-19-16-13(20)6-1-9-7-12(27(21,22)23)8-14(15(9)16)28(24,25)26/h1-8,20H,(H,21,22,23)(H,24,25,26)",pKa3,11,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"1,3-Naphthalenedisulfonic acid, 3-(4-chlorophenylazo)-7-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant6223,O=S(=O)(O)c1ccc2c(N=Nc3c(O)cccc3Cl)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H11ClN2O8S2/c17-11-2-1-3-12(20)15(11)19-18-14-10-5-4-9(28(22,23)24)6-8(10)7-13(16(14)21)29(25,26)27/h1-7,20-21H,(H,22,23,24)(H,25,26,27)",pK(OH-benzene),7.46,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(2-chloro-6-hydroxyphenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6223,O=S(=O)(O)c1ccc2c(N=Nc3c(O)cccc3Cl)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H11ClN2O8S2/c17-11-2-1-3-12(20)15(11)19-18-14-10-5-4-9(28(22,23)24)6-8(10)7-13(16(14)21)29(25,26)27/h1-7,20-21H,(H,22,23,24)(H,25,26,27)",pK(naphthalene-OH),12.5,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(2-chloro-6-hydroxyphenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6224,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)",pKa3,8,not_stated,((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) Mixed constants,E3bg,Uncertain,B150,,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6224,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)",pKa4,11.9,not_stated,((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) Mixed constants,E3bg,Uncertain,B150,,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6224,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)",pKa3,7.56,25,"((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) I=0.1(KNO3), mixed constants",E3bg,Approximate,N9,,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6224,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)",pKa4,10.35,25,"((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) I=0.1(KNO3), mixed constants",E3bg,Approximate,N9,,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6224,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)",pKa3,7.15,25,"((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) C=0.00003, I=0.1(NaClO4), mixed constants",O5,Uncertain,M89,,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6224,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)",pKa4,10.48,25,"((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) C=0.00003, I=0.1(NaClO4), mixed constants",O5,Uncertain,M89,,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6225,O=S(=O)(O)c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)O)c3O)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H11ClN2O11S3/c17-8-5-11(15(20)13(6-8)33(28,29)30)18-19-14-10-2-1-9(31(22,23)24)3-7(10)4-12(16(14)21)32(25,26)27/h1-6,20-21H,(H,22,23,24)(H,25,26,27)(H,28,29,30)",pK(OH-benzene),6.62,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(3-chloro-6-hydroxy-5-sulfophenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6225,O=S(=O)(O)c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)O)c3O)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H11ClN2O11S3/c17-8-5-11(15(20)13(6-8)33(28,29)30)18-19-14-10-2-1-9(31(22,23)24)3-7(10)4-12(16(14)21)32(25,26)27/h1-6,20-21H,(H,22,23,24)(H,25,26,27)(H,28,29,30)",pK(naphthalene-OH),12.45,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(3-chloro-6-hydroxy-5-sulfophenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6226,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O10S2/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29)",pKa1,2.37,,C=0.001,O5,,A14,,,"2,7-Naphthalenedisulfonic acid, 4-(2-arsonophenylazo)-3-hydroxy-",['manual_inconsistent'],1,Thoron,serjeant,,A,, -serjeant6226,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O10S2/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29)",pKa2,4.35,,C=0.001,O5,,A14,,,"2,7-Naphthalenedisulfonic acid, 4-(2-arsonophenylazo)-3-hydroxy-",['manual_inconsistent'],1,Thoron,serjeant,,A,, -serjeant6226,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O10S2/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29)",pKa3,8.26,,C=0.001,O5,,A14,,,"2,7-Naphthalenedisulfonic acid, 4-(2-arsonophenylazo)-3-hydroxy-",['manual_inconsistent'],1,Thoron,serjeant,,A,, -serjeant6226,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O10S2/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29)",pKa4,11.18,,C=0.001,O5,,A14,,,"2,7-Naphthalenedisulfonic acid, 4-(2-arsonophenylazo)-3-hydroxy-",['manual_inconsistent'],1,Thoron,serjeant,,A,, -serjeant6227,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa1,0.6,not_stated,Concentration constants,E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-",['manual_inconsistent'],1,Arsenazo I,serjeant,,A,, -serjeant6227,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa2,0.8,not_stated,Concentration constants,E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-",['manual_inconsistent'],1,Arsenazo I,serjeant,,A,, -serjeant6227,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa3,3.52,not_stated,"I=0.1, concentration constant",E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-",['manual_inconsistent'],1,Arsenazo I,serjeant,,A,, -serjeant6227,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa4,8.2,not_stated,"I=0.1, concentration constants",O5,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-",['manual_inconsistent'],1,Arsenazo I,serjeant,,A,, -serjeant6227,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa5,11.62,not_stated,"I=0.1, concentration constants",O5,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-",['manual_inconsistent'],1,Arsenazo I,serjeant,,A,, -serjeant6227,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa6,15,not_stated,Concentration constant,O7,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-",['manual_inconsistent'],1,Arsenazo I,serjeant,,A,, -serjeant6227,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa3(AsO3H2),2.97,25,"C=0.002, I=0.1(KNO3), concentration constants",E3bg,Approximate,N10,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-",['manual_inconsistent'],1,Arsenazo I,serjeant,,A,, -serjeant6227,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa4(AsO3H-),7.57,25,"C=0.002, I=0.1(KNO3), concentration constants",E3bg,Approximate,N10,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-",['manual_inconsistent'],1,Arsenazo I,serjeant,,A,, -serjeant6227,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa5(OH),9.98,25,"C=0.002, I=0.1(KNO3), concentration constants",E3bg,Approximate,N10,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-",['manual_inconsistent'],1,Arsenazo I,serjeant,,A,, -serjeant6229,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,"InChI=1S/C16H12ClN2O11PS2/c17-8-1-2-10(12(5-8)31(22,23)24)18-19-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-11(20)14(7)16(15)21/h1-6,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa1,0.6,not_stated,Concentration constants,E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6229,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,"InChI=1S/C16H12ClN2O11PS2/c17-8-1-2-10(12(5-8)31(22,23)24)18-19-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-11(20)14(7)16(15)21/h1-6,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa2,0.8,not_stated,Concentration constants,E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6229,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,"InChI=1S/C16H12ClN2O11PS2/c17-8-1-2-10(12(5-8)31(22,23)24)18-19-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-11(20)14(7)16(15)21/h1-6,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa3,1.85,not_stated,"I=0.1, concentration constant",E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6229,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,"InChI=1S/C16H12ClN2O11PS2/c17-8-1-2-10(12(5-8)31(22,23)24)18-19-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-11(20)14(7)16(15)21/h1-6,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa4,7.28,not_stated,"I=0.1, concentration constants",O5,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6229,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,"InChI=1S/C16H12ClN2O11PS2/c17-8-1-2-10(12(5-8)31(22,23)24)18-19-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-11(20)14(7)16(15)21/h1-6,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa5,11.75,not_stated,"I=0.1, concentration constants",O5,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6229,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,"InChI=1S/C16H12ClN2O11PS2/c17-8-1-2-10(12(5-8)31(22,23)24)18-19-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-11(20)14(7)16(15)21/h1-6,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa6,15.2,not_stated,Concentration constant,O7,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6230,O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C17H10O9/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKa1,2.12,20,"C=0.01-0.02, I=1.0(NaClO4), concentration constants",E3bg,Uncertain,K52,,,"4,4'-Carbonylbis(1,2-benzenedicarboxylic acid)","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6230,O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C17H10O9/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKa2,2.42,20,"C=0.01-0.02, I=1.0(NaClO4), concentration constants",E3bg,Uncertain,K52,,,"4,4'-Carbonylbis(1,2-benzenedicarboxylic acid)","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6230,O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C17H10O9/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKa3,4.02,20,"C=0.01-0.02, I=1.0(NaClO4), concentration constants",E3bg,Uncertain,K52,,,"4,4'-Carbonylbis(1,2-benzenedicarboxylic acid)","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6230,O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C17H10O9/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKa4,4.34,20,"C=0.01-0.02, I=1.0(NaClO4), concentration constants",E3bg,Uncertain,K52,,,"4,4'-Carbonylbis(1,2-benzenedicarboxylic acid)","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6231,O=C(c1ccccc1)c1ccc(O)c2ccccc12,"InChI=1S/C17H12O2/c18-16-11-10-15(13-8-4-5-9-14(13)16)17(19)12-6-2-1-3-7-12/h1-11,18H",pKa1,7.33,25,,O5,Approximate,C79,,,"1-Naphthol, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6232,Cc1cc(=O)oc2c(C(=O)c3ccccc3)c(O)ccc12,"InChI=1S/C17H12O4/c1-10-9-14(19)21-17-12(10)7-8-13(18)15(17)16(20)11-5-3-2-4-6-11/h2-9,18H,1H3",pKa1,6.44,25,C=0.0001,O5,Approximate,M63,,,"2H-Benzopyran-2-one, 8-benzoyl-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6233,O=C1c2ccccc2C(=O)C1Cc1ccc2c(c1)OCO2,"InChI=1S/C17H12O4/c18-16-11-3-1-2-4-12(11)17(19)13(16)7-10-5-6-14-15(8-10)21-9-20-14/h1-6,8,13H,7,9H2",pKa1,5.89,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(1,3-benzodioxol-5-yl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6234a,C1=CC=CC=2C3=CC=CC=C3C3(C12)[C@H]([C@H]3C(=O)O)C(=O)O,"InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)/t13-,14+",pKa1,2.91,10.5,I=0.097,E3bg,Approximate,H20,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6234a,C1=CC=CC=2C3=CC=CC=C3C3(C12)[C@H]([C@H]3C(=O)O)C(=O)O,"InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)/t13-,14+",pKa2,6.66,10.5,I=0.097,E3bg,Approximate,H20,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6234,O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12,"InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)",pKa1,2.9,24.9,I=0.095,E3bg,Approximate,H20,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6234,O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12,"InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)",pKa2,6.54,24.9,I=0.095,E3bg,Approximate,H20,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6234,O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12,"InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)",pKa1,2.98,25,I=0.095,E3bg,Approximate,H21,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6234,O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12,"InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)",pKa2,6.78,25,I=0.095,E3bg,Approximate,H21,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6234,O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12,"InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)",pKa1,3.44,25,I=0.095,E3bg,Approximate,H21,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,D2O -serjeant6234,O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12,"InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)",pKa2,7.14,25,I=0.095,E3bg,Approximate,H21,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,D2O -serjeant6235,COc1ccc(CC2C(=O)c3ccccc3C2=O)cc1,"InChI=1S/C17H14O3/c1-20-12-8-6-11(7-9-12)10-15-16(18)13-4-2-3-5-14(13)17(15)19/h2-9,15H,10H2,1H3",pKa1,5.94,not_stated,C=0.0001 in 1% methanol,O5,Uncertain,S118,,,"1,3-Indandione, 2-(4-methoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6235,COc1ccc(CC2C(=O)c3ccccc3C2=O)cc1,"InChI=1S/C17H14O3/c1-20-12-8-6-11(7-9-12)10-15-16(18)13-4-2-3-5-14(13)17(15)19/h2-9,15H,10H2,1H3",pKa1,4.21,,1% methanol,O5,,L46,,,"1,3-Indandione, 2-(4-methoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6236a,C1(=CC=CC=C1)C1([C@@H]([C@@H]1C(=O)O)C(=O)O)C1=CC=CC=C1,"InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)/t13-,14+",pKa1,2.25,10.7,"I=0.115, mixed constants",E3bg,Approximate,H20,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6236a,C1(=CC=CC=C1)C1([C@@H]([C@@H]1C(=O)O)C(=O)O)C1=CC=CC=C1,"InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)/t13-,14+",pKa2,9.04,10.7,"I=0.115, mixed constants",E3bg,Approximate,H20,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6236,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,"InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)",pKa1,2.22,25,"I=0.115, mixed constants",E3bg,Approximate,H20,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6236,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,"InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)",pKa2,8.96,25,"I=0.115, mixed constants",E3bg,Approximate,H20,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6236,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,"InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)",pKa1,2.3,25,"I=0.115, mixed constants",E3bg,Approximate,H21,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6236,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,"InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)",pKa2,9.2,25,"I=0.115, mixed constants",E3bg,Approximate,H21,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6236,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,"InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)",pKa1,2.58,25,"I=0.115, mixed constants",E3bg,Approximate,H21,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O -serjeant6236,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,"InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)",pKa2,9.57,25,"I=0.115, mixed constants",E3bg,Approximate,H21,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O -serjeant6237,O=C(O)CC(CC(=O)O)(c1ccccc1)c1ccccc1,"InChI=1S/C17H16O4/c18-15(19)11-17(12-16(20)21,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)(H,20,21)",pKa1,4.02,25,"C=0.00125, mixed constant",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6237,O=C(O)CC(CC(=O)O)(c1ccccc1)c1ccccc1,"InChI=1S/C17H16O4/c18-15(19)11-17(12-16(20)21,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)(H,20,21)",pKa2,6.81,25,"C=0.00125, mixed constant",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6238,Cc1cccc2c1[C@H](C(=O)O)[C@@]13CC(=O)[C@@](C)(CC[C@H]21)C3,"InChI=1S/C18H20O3/c1-10-4-3-5-11-12-6-7-17(2)9-18(12,8-13(17)19)15(14(10)11)16(20)21/h3-5,12,15H,6-9H2,1-2H3,(H,20,21)/t12-,15-,17+,18-/m1/s1",pKa1,4.24,25,C=0.00032,E3bg,Approximate,T33,,,"tetracyclo[7.5.1(1,12).O(1,9).O(3,8)]pentadeca-3,5,7-triene-2-carboxylic acid, 12-methyl-13-oxo-","['pubchem_nickname1', 'manual_only_one']",2,Gibberic acid,serjeant,,A,, -serjeant6239,CCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,"InChI=1S/C17H26O3/c1-8-20-15(19)11-9-12(16(2,3)4)14(18)13(10-11)17(5,6)7/h9-10,18H,8H2,1-7H3",pKa1,9.5,25,,O5,Approximate,C70,,,"phenol, 2,6-di-tert-butyl-4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6240,CCCCCCCC(CCCCCCC)(C(=O)O)C(=O)O,"InChI=1S/C17H32O4/c1-3-5-7-9-11-13-17(15(18)19,16(20)21)14-12-10-8-6-4-2/h3-14H2,1-2H3,(H,18,19)(H,20,21)",pKa2,7.45,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,M77,,,"propanedioic acid, diheptyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6241,N#CC1C(=O)NC(=O)C12c1ccccc1-c1ccccc12,"InChI=1S/C17H10N2O2/c18-9-14-15(20)19-16(21)17(14)12-7-3-1-5-10(12)11-6-2-4-8-13(11)17/h1-8,14H,(H,19,20,21)",pK(NH),5.6,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"spiro(fluorene-9,3'-pyrrolidine)-4'-carbonitrile, 2',5'-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol -serjeant6242,O=C(O)c1cc(N=Nc2ccccc2[N+](=O)[O-])c2ccccc2c1O,"InChI=1S/C17H11N3O5/c21-16-11-6-2-1-5-10(11)14(9-12(16)17(22)23)19-18-13-7-3-4-8-15(13)20(24)25/h1-9,21H,(H,22,23)",pKa2,11.69,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-(2-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6243,O=C(O)c1cc(N=Nc2cccc([N+](=O)[O-])c2)c2ccccc2c1O,"InChI=1S/C17H11N3O5/c21-16-13-7-2-1-6-12(13)15(9-14(16)17(22)23)19-18-10-4-3-5-11(8-10)20(24)25/h1-9,21H,(H,22,23)",pKa2,10.84,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-(3-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6244,N#CC1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1,"InChI=1S/C17H12N2O2/c18-11-14-15(20)19-16(21)17(14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,(H,19,20,21)",pKa1,5.18,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29,F27",,,"3-Pyrrolidinecarbonitrile, 2,5-dioxo-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant6245,O=C(O)c1ccccc1N=Nc1c(O)ccc2ccccc12,"InChI=1S/C17H12N2O3/c20-15-10-9-11-5-1-2-6-12(11)16(15)19-18-14-8-4-3-7-13(14)17(21)22/h1-10,20H,(H,21,22)",pKa2,12,not_stated,I=0.1 (KCl),O5,Uncertain,D37,,,"benzoic acid, 2(2-hydroxy-1-naphthylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6246,O=C(O)c1cc(N=Nc2ccccc2)c2ccccc2c1O,"InChI=1S/C17H12N2O3/c20-16-13-9-5-4-8-12(13)15(10-14(16)17(21)22)19-18-11-6-2-1-3-7-11/h1-10,20H,(H,21,22)",pKa2,11.4,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6247,CC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1,"InChI=1S/C17H13NO3/c1-10(19)18-12-8-6-11(7-9-12)15-16(20)13-4-2-3-5-14(13)17(15)21/h2-9,15H,1H3,(H,18,19)",pKa1,3.82,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"acetamide, N-(4-(1,3-dioxo-indan-2-yl)phenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6249,CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1,"InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3",pKaH1,0.28,25,I=1.0,O5,Uncertain,Z13,,,"2-Pyrazolin-5-one, 4-benzoyl-3-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, -serjeant6249,CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1,"InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3",pKa1,4.11,25,I=1.0,O5,Approximate,Z13,,,"2-Pyrazolin-5-one, 4-benzoyl-3-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), -serjeant6249,CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1,"InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3",pKa1,4.11,22,I=1.0(NaClO4),O,,Z12,,,"2-Pyrazolin-5-one, 4-benzoyl-3-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant6249,CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1,"InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3",pKa1,4.04,20,"C=0.000005-0.00005, I=0.01, mixed constant",O5,Approximate,S78,,,"2-Pyrazolin-5-one, 4-benzoyl-3-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant6250,NC(=O)C1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1,"InChI=1S/C17H14N2O3/c18-14(20)13-15(21)19-16(22)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H2,18,20)(H,19,21,22)",pKa1,7.44,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxamide, 2,5-dioxo-4-4-diphenyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,4% ethanol -serjeant6251,O=C1CC(Cc2ccccc2)(c2ccccc2)C(=O)N1,"InChI=1S/C17H15NO2/c19-15-12-17(16(20)18-15,14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,19,20)",pKa1,8.4,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"2,5-Pyrrolidinedione, 3-benzyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant6252,CC(=O)C(Cc1ccccc1)C(=O)Nc1ccccc1,"InChI=1S/C17H17NO2/c1-13(19)16(12-14-8-4-2-5-9-14)17(20)18-15-10-6-3-7-11-15/h2-11,16H,12H2,1H3,(H,18,20)",pKa1,11.89,22,5% V/V ethanol; mixed constant,O5/E3bg,Uncertain,H38,,,"butanamide, 2-benzyl-3-oxo-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,V/V ethanol; -serjeant6253,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",pKa1,9.93,20,C=0.001,E3bg,Approximate,A17,,,"benzo[g]pteridine-2,4(3H,10H)-dione, 7,8-dimethyl-10-ribityl-",['manual_inconsistent'],1,Riboflavine,serjeant,,A,, -serjeant6256,CC(C)(C)c1cc([N+](C)(C)C)cc(C(C)(C)C)c1O,"InChI=1S/C17H29NO/c1-16(2,3)13-10-12(18(7,8)9)11-14(15(13)19)17(4,5)6/h10-11H,1-9H3/p+1",pKa1,9.84,25,(cation),O5,Approximate,C70,,,"phenol, 2,6-di-tert-butyl-4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6257,O=C(O)c1cc(N=Nc2ccc(Cl)cc2)c2ccccc2c1O,"InChI=1S/C17H11ClN2O3/c18-10-5-7-11(8-6-10)19-20-15-9-14(17(22)23)16(21)13-4-2-1-3-12(13)15/h1-9,21H,(H,22,23)",pKa2,11.25,,,O5,,M108,,,"2-Naphthoic acid, 4-(4-chlorophenylazo)-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6258,O=C(O)c1cc(N=Nc2ccc(I)cc2)c2ccccc2c1O,"InChI=1S/C17H11IN2O3/c18-10-5-7-11(8-6-10)19-20-15-9-14(17(22)23)16(21)13-4-2-1-3-12(13)15/h1-9,21H,(H,22,23)",pKa2,11.28,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-(4-iodophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6259,N#Cc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1,"InChI=1S/C17H11N3O4S/c18-10-11-1-3-12(4-2-11)19-20-16-7-8-17(21)14-6-5-13(9-15(14)16)25(22,23)24/h1-9,21H,(H,22,23,24)",pKa1,7.81,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 8-(4-cyanophenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6260,O=S(=O)(O)c1ccc2c(N=Nc3nc4ccccc4s3)c(O)ccc2c1,"InChI=1S/C17H11N3O4S2/c21-14-8-5-10-9-11(26(22,23)24)6-7-12(10)16(14)19-20-17-18-13-3-1-2-4-15(13)25-17/h1-9,21H,(H,22,23,24)",pKa1,8.41,25,Mixed constant,E3bg,Uncertain,N30,,,"2-Naphthalenesulfonic acid, 5-(2-benzothiazolylazo)-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, -serjeant6262,Nc1c(N=Nc2ccccc2C(=O)O)cc(S(=O)(=O)O)c2ccccc12,"InChI=1S/C17H13N3O5S/c18-16-11-6-2-1-5-10(11)15(26(23,24)25)9-14(16)20-19-13-8-4-3-7-12(13)17(21)22/h1-9H,18H2,(H,21,22)(H,23,24,25)",pKa1,3.95,not_stated,Mixed constant,O5,Uncertain,B159,,,"benzoic acid, 2-(1-amino-4-sulfonaphth-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6263,Cc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1,"InChI=1S/C17H14N2O4S/c1-11-2-4-12(5-3-11)18-19-16-8-9-17(20)14-7-6-13(10-15(14)16)24(21,22)23/h2-10,20H,1H3,(H,21,22,23)",pKa1,7.3,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-(4-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6264,CC(=O)NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1,"InChI=1S/C17H14N4O4S/c1-11(22)21-26(24,25)13-6-4-12(5-7-13)19-20-15-8-9-16(23)17-14(15)3-2-10-18-17/h2-10,23H,1H3,(H,21,22)",pKa1,8.7,,,O,,K60a,,,"benzenesulfonamide, N-acetyl-4-(8-hydroxyquinolin-5-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6265,Cc1ccc(O)c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1,"InChI=1S/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,20-21H,1H3,(H,22,23,24)",pKa3,8.14,not_stated,I=0.1 (KCl),O5,Uncertain,L51,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-5-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6265,Cc1ccc(O)c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1,"InChI=1S/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,20-21H,1H3,(H,22,23,24)",pKa4,12.35,not_stated,I=0.1 (KCl),O5,Uncertain,L51,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-5-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6266,COc1cccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1,"InChI=1S/C17H14N2O5S/c1-24-12-4-2-3-11(9-12)18-19-16-7-8-17(20)14-6-5-13(10-15(14)16)25(21,22)23/h2-10,20H,1H3,(H,21,22,23)",pKa1,7.45,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-(3-methoxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6267,COc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1,"InChI=1S/C17H14N2O5S/c1-24-12-4-2-11(3-5-12)18-19-16-8-9-17(20)14-7-6-13(10-15(14)16)25(21,22)23/h2-10,20H,1H3,(H,21,22,23)",pKa1,7.3,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-(4-methoxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6268,COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,"InChI=1S/C17H14N2O9S2/c1-28-13-5-3-2-4-11(13)18-19-16-14(30(25,26)27)7-9-6-10(29(22,23)24)8-12(20)15(9)17(16)21/h2-8,20-21H,1H3,(H,22,23,24)(H,25,26,27)",pKa3,10,25,"I=0.10(KNO3), mixed constant",E3bg,Approximate,N9,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-methoxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6269,C[n+]1ccccc1C=Cc1ccc2cccc(O)c2n1.[Cl-],"InChI=1S/C17H14N2O.ClH/c1-19-12-3-2-6-15(19)11-10-14-9-8-13-5-4-7-16(20)17(13)18-14;/h2-12H,1H3;1H",pK(NH+),2.7,not_stated,Mixed constants,O5,Uncertain,F4,,,"1-Methylpyridinium chloride, 2-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6269,C[n+]1ccccc1C=Cc1ccc2cccc(O)c2n1.[Cl-],"InChI=1S/C17H14N2O.ClH/c1-19-12-3-2-6-15(19)11-10-14-9-8-13-5-4-7-16(20)17(13)18-14;/h2-12H,1H3;1H",pK(OH),9.1,not_stated,Mixed constants,O5,Uncertain,F4,,,"1-Methylpyridinium chloride, 2-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6270,C[n+]1cccc(C=Cc2ccc3cccc(O)c3n2)c1.[Cl-],"InChI=1S/C17H14N2O.ClH/c1-19-11-3-4-13(12-19)7-9-15-10-8-14-5-2-6-16(20)17(14)18-15;/h2-12H,1H3;1H",pK(NH+),3.5,not_stated,Mixed constant,O5,Uncertain,F4,,,"1-Methylpyridinium chloride, 3-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6270,C[n+]1cccc(C=Cc2ccc3cccc(O)c3n2)c1.[Cl-],"InChI=1S/C17H14N2O.ClH/c1-19-11-3-4-13(12-19)7-9-15-10-8-14-5-2-6-16(20)17(14)18-15;/h2-12H,1H3;1H",pK(OH),9.7,not_stated,Mixed constant,O5,Uncertain,F4,,,"1-Methylpyridinium chloride, 3-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6271,C[n+]1ccc(C=Cc2ccc3cccc(O)c3n2)cc1.[Cl-],"InChI=1S/C17H14N2O.ClH/c1-19-11-9-13(10-12-19)5-7-15-8-6-14-3-2-4-16(20)17(14)18-15;/h2-12H,1H3;1H",pK(NH+),2.7,not_stated,Mixed constant,O5,Uncertain,F4,,,"1-Methylpyridinium chloride, 4-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6271,C[n+]1ccc(C=Cc2ccc3cccc(O)c3n2)cc1.[Cl-],"InChI=1S/C17H14N2O.ClH/c1-19-11-9-13(10-12-19)5-7-15-8-6-14-3-2-4-16(20)17(14)18-15;/h2-12H,1H3;1H",pK(OH),9.2,not_stated,Mixed constant,O5,Uncertain,F4,,,"1-Methylpyridinium chloride, 4-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6272,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1,"InChI=1S/C17H15N3O7S2/c1-9-2-4-11(5-3-9)19-20-16-14(29(25,26)27)7-10-6-12(28(22,23)24)8-13(18)15(10)17(16)21/h2-8,21H,18H2,1H3,(H,22,23,24)(H,25,26,27)",pK(OH),12.64,25,"I=0.1(KNO3), mixed constant",O5,Uncertain,E29,,,"2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-6-(4-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6273,CCN(CC)C(=O)C1CCC[NH+](Cc2cccc([N+](=O)[O-])c2)C1.[Br-],"InChI=1S/C17H25N3O3.BrH/c1-3-19(4-2)17(21)15-8-6-10-18(13-15)12-14-7-5-9-16(11-14)20(22)23;/h5,7,9,11,15H,3-4,6,8,10,12-13H2,1-2H3;1H",pKa1,6.9,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 3-diethylcarbamoyl-1-(m-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6274,CCN(CC)C(=O)C1CCC[NH+](Cc2ccc([N+](=O)[O-])cc2)C1.[Br-],"InChI=1S/C17H25N3O3.BrH/c1-3-19(4-2)17(21)15-6-5-11-18(13-15)12-14-7-9-16(10-8-14)20(22)23;/h7-10,15H,3-6,11-13H2,1-2H3;1H",pKa1,6.9,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 3-diethylcarbamoyl-1-(p-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6275,CCN(CC)C(=O)C1CCC[NH+](Cc2ccccc2)C1.[Br-],"InChI=1S/C17H26N2O.BrH/c1-3-19(4-2)17(20)16-11-8-12-18(14-16)13-15-9-6-5-7-10-15;/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3;1H",pKa1,7.81,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 1-benzyl-3-diethylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6276,CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-],"InChI=1S/C17H33NO4.ClH/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4;/h15H,5-14H2,1-4H3;1H",pKa1,3.65,25,C=0.01 c.m.c.=0.011-0.015 (varies with pH),E3bg,Approximate,Y5,,,Trimethyl 3-carboxy-2-decanoyloxypropylammonium chloride,['manual_inconsistent'],1,"Butanoic acid, 3-decanoyloxy-4-trimethylammonio-, chloride",serjeant,,A,, -serjeant6277,CCN(CC)C(=O)C1CCC[NH+](Cc2cccc(Cl)c2)C1.[Br-],"InChI=1S/C17H25ClN2O.BrH/c1-3-20(4-2)17(21)15-8-6-10-19(13-15)12-14-7-5-9-16(18)11-14;/h5,7,9,11,15H,3-4,6,8,10,12-13H2,1-2H3;1H",pKa1,7.38,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 1-(m-chlorobenzyl)-3-diethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant6278,CCN(CC)C(=O)C1CCC[NH+](Cc2ccc(Cl)cc2)C1.[Br-],"InChI=1S/C17H25ClN2O.BrH/c1-3-20(4-2)17(21)15-6-5-11-19(13-15)12-14-7-9-16(18)10-8-14;/h7-10,15H,3-6,11-13H2,1-2H3;1H",pKa1,7.55,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 1-(p-chlorobenzyl)-3-diethylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6279,O=C1C=CC(=O)C1C1c2ccccc2Oc2ccccc21,"InChI=1S/C18H12O3/c19-13-9-10-14(20)18(13)17-11-5-1-3-7-15(11)21-16-8-4-2-6-12(16)17/h1-10,17-18H",pKa1,9.46,,1% methanol,O,,L45,,,"4-Cyclopentene-1,3-dione, 2-(9-xanthenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6280,O=C1C(O)=C(Oc2ccccc2)C(=O)C(O)=C1Oc1ccccc1,"InChI=1S/C18H12O6/c19-13-15(21)18(24-12-9-5-2-6-10-12)16(22)14(20)17(13)23-11-7-3-1-4-8-11/h1-10,19,22H",pKa1,2,25,"I=0.5(HCl-NaCl), concentration constants",O5,Uncertain,B42,,,"1,4-Benzoquinone, 2,5-dihydroxy-3,6-diphenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6280,O=C1C(O)=C(Oc2ccccc2)C(=O)C(O)=C1Oc1ccccc1,"InChI=1S/C18H12O6/c19-13-15(21)18(24-12-9-5-2-6-10-12)16(22)14(20)17(13)23-11-7-3-1-4-8-11/h1-10,19,22H",pKa2,3,25,"I=0.5(HCl-NaCl), concentration constants",O5,Uncertain,B42,,,"1,4-Benzoquinone, 2,5-dihydroxy-3,6-diphenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6281,Cc1ccc(C(=O)C2C(=O)c3ccccc3C2=O)c(C)c1,"InChI=1S/C18H14O3/c1-10-7-8-12(11(2)9-10)16(19)15-17(20)13-5-3-4-6-14(13)18(15)21/h3-9,15H,1-2H3",pKa1,3.8,18,"1% ethanol, mixed constant",O5 or E3d,Uncertain,W25,,,"1,3-Indandione, 2-(2,4-dimethylbenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18+2,1% ethanol -serjeant6283a,COC(=O)[C@@H]1[C@@H](C1(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O,"InChI=1S/C18H16O4/c1-22-17(21)15-14(16(19)20)18(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14-15H,1H3,(H,19,20)/t14-,15+/m1/s1",pKa1(H2O cis),4.43,25,,E3bg,Approximate,H21,,,"cyclopropanecarboxylic acid, 2-methoxycarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6283,COC(=O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,"InChI=1S/C18H16O4/c1-22-17(21)15-14(16(19)20)18(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14-15H,1H3,(H,19,20)",pKa1,5.17,25,,E3bg,Approximate,H21,,,"cyclopropanecarboxylic acid, 2-methoxycarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,D2O -serjeant6284,COc1ccc(CC2C(=O)c3ccccc3C2=O)cc1OC,"InChI=1S/C18H16O4/c1-21-15-8-7-11(10-16(15)22-2)9-14-17(19)12-5-3-4-6-13(12)18(14)20/h3-8,10,14H,9H2,1-2H3",pKa1,5.91,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(3,4-dimethoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6285,C[C@]12CC[C@@H]3c4ccc(O)cc4C=C[C@H]3[C@@H]1CC[C@@H]2O,"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,14-17,19-20H,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1",pKa1,9.74,25,"C=0.00004, I=0.03",O5,Approximate,K33,,,"Estra-1,3,5(10),6-tetrene-3,17β-diol","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,6-Dehydroestradiol,serjeant,,A,, -serjeant6286,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O,"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1",pKa1,10.91,25,"C=0.00001, I=0.03",O5,Approximate,K33,,,"estra-1,3,5(10)-trien-17-one, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Estrone,serjeant,,A,, -serjeant6287,C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[C@H]3[C@@H]1CC[C@@H]2O,"InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15,17,19,21H,4-7,9H2,1H3/t12-,13-,15+,17+,18+/m1/s1",pKa1,9.08,25,"C=0.0001, I=0.03",O5,Approximate,K33,,,"estra-1,3,5(10)-trien-6-one, 3,17-dihydroxy-",['manual_inconsistent'],1,6-Ketoestradiol,serjeant,,A,, -serjeant6288,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1",pKa1,10.1,25,"C=0.0001, I=0.03",O5,Uncertain,K33,,,"Estra-1,3,5(10)-triene-3,17α-diol","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,Estradiol-17α,serjeant,,A,, -serjeant6289,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1",pKa1,10.08,25,"C=0.00005, I=0.03",O5,Approximate,K33,,,"Estra-1,3,5(10)-triene-3,17β-diol-","['OPSIN_name1', 'chemaxon_nickname1']",2,Estradiol-17β,serjeant,,A,, -serjeant6291,CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,"InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3",pKa1,12.19,25,Extrapolated value,,Uncertain,C70,,,"phenol, 2,4,6-tri-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant6292,CCCCCC=CCC=CCCCCCCCC(=O)O,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",pKa1,5.16,0.7,Solubility and conductivity determinations,,,M1,,,"9,12-Octadecadienoic acid",['manual_inconsistent'],1,Linoleic acid,serjeant,,A,, -serjeant6292,CCCCCC=CCC=CCCCCCCCC(=O)O,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",pKa1,4.77,25,Solubility and conductivity determinations,,,M1,,,"9,12-Octadecadienoic acid",['manual_inconsistent'],1,Linoleic acid,serjeant,,A,, -serjeant6293,O=C(O)CCCCCCC[C@@H](O)[C@H](O)CCCCCCCC(=O)O,"InChI=1S/C18H34O6/c19-15(11-7-3-1-5-9-13-17(21)22)16(20)12-8-4-2-6-10-14-18(23)24/h15-16,19-20H,1-14H2,(H,21,22)(H,23,24)/t15-,16-/m1/s1",pKa2,5.74,,Titration of di-K salt. pK1 not determinable due to precipitation of the mono-K salt,E,,S57,,,"octadecanedioic acid, 9,10-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phloionic acid,serjeant,,A,, -serjeant6294,O=C(O)CCCCCCCC(O)C(O)CCCCCCCCO,"InChI=1S/C18H36O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h16-17,19-21H,1-15H2,(H,22,23)",pKa1,4.95,,,E,,S57,,,"octadecanoic acid, 9,10,18-trihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Phloionolic acid,serjeant,,A,, -serjeant6295,N#CC1C(=O)NC(=O)C1(Cc1ccccc1)c1ccccc1,"InChI=1S/C18H14N2O2/c19-12-15-16(21)20-17(22)18(15,14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,15H,11H2,(H,20,21,22)",pKa1,5.38,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29,F27",,,"2,5-Pyrrolidinedione, 3-benzyl-4-cyano-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant6296,Oc1ccc(N=Nc2cc(-c3ccccc3)ccc2O)c(O)c1,"InChI=1S/C18H14N2O3/c21-14-7-8-15(18(23)11-14)19-20-16-10-13(6-9-17(16)22)12-4-2-1-3-5-12/h1-11,21-23H",pKa1,6.7,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"1,3-Benzenediol, 4-((2-hydroxy-5-phenyl)phenylazo)-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant6296,Oc1ccc(N=Nc2cc(-c3ccccc3)ccc2O)c(O)c1,"InChI=1S/C18H14N2O3/c21-14-7-8-15(18(23)11-14)19-20-16-10-13(6-9-17(16)22)12-4-2-1-3-5-12/h1-11,21-23H",pKa2,8.1,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"1,3-Benzenediol, 4-((2-hydroxy-5-phenyl)phenylazo)-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant6296,Oc1ccc(N=Nc2cc(-c3ccccc3)ccc2O)c(O)c1,"InChI=1S/C18H14N2O3/c21-14-7-8-15(18(23)11-14)19-20-16-10-13(6-9-17(16)22)12-4-2-1-3-5-12/h1-11,21-23H",pKa3,11.4,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"1,3-Benzenediol, 4-((2-hydroxy-5-phenyl)phenylazo)-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant6297,Cc1ccccc1N=Nc1cc(C(=O)O)c(O)c2ccccc12,"InChI=1S/C18H14N2O3/c1-11-6-2-5-9-15(11)19-20-16-10-14(18(22)23)17(21)13-8-4-3-7-12(13)16/h2-10,21H,1H3,(H,22,23)",pKa2,11.55,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-(2-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6298,Cc1cccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)c1,"InChI=1S/C18H14N2O3/c1-11-5-4-6-12(9-11)19-20-16-10-15(18(22)23)17(21)14-8-3-2-7-13(14)16/h2-10,21H,1H3,(H,22,23)",pKa2,11.43,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-(3-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6299,Cc1ccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)cc1,"InChI=1S/C18H14N2O3/c1-11-6-8-12(9-7-11)19-20-16-10-15(18(22)23)17(21)14-5-3-2-4-13(14)16/h2-10,21H,1H3,(H,22,23)",pKa2,11.49,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-(4-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6300,COc1ccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)cc1,"InChI=1S/C18H14N2O4/c1-24-12-8-6-11(7-9-12)19-20-16-10-15(18(22)23)17(21)14-5-3-2-4-13(14)16/h2-10,21H,1H3,(H,22,23)",pKa2,11.61,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-(4-methoxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6301,O=C(O)C1C(=O)NC(=O)C1(Cc1ccccc1)c1ccccc1,"InChI=1S/C18H15NO4/c20-15-14(16(21)22)18(17(23)19-15,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,21,22)(H,19,20,23)",pK(COOH),2.97,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-benzyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol -serjeant6301,O=C(O)C1C(=O)NC(=O)C1(Cc1ccccc1)c1ccccc1,"InChI=1S/C18H15NO4/c20-15-14(16(21)22)18(17(23)19-15,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,21,22)(H,19,20,23)",pK(NH),9.1,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-benzyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol -serjeant6302,NC(=O)C1C(=O)NC(=O)C1(Cc1ccccc1)c1ccccc1,"InChI=1S/C18H16N2O3/c19-15(21)14-16(22)20-17(23)18(14,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H2,19,21)(H,20,22,23)",pKa1,7.58,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxamide, 4-benzyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant6303,CN(C)c1ccc(CC2C(=O)c3ccccc3C2=O)cc1,"InChI=1S/C18H17NO2/c1-19(2)13-9-7-12(8-10-13)11-16-17(20)14-5-3-4-6-15(14)18(16)21/h3-10,16H,11H2,1-2H3",pKa1,~5.5,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(p-dimethylaminobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6304,O=C1CC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1,"InChI=1S/C18H17NO2/c20-16-13-18(17(21)19-16,11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,20,21)",pKa1,8.9,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"2,5-Pyrrolidinedione, 3,3-dibenzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant6305,C[N+](C)(C)c1ccc(C2C(=O)c3ccccc3C2=O)cc1,"InChI=1S/C18H18NO2/c1-19(2,3)13-10-8-12(9-11-13)16-17(20)14-6-4-5-7-15(14)18(16)21/h4-11,16H,1-3H3/q+1",pKa1,2.66,20,(cation) 1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(p-trimethylammoniophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6306,CC(C)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,"InChI=1S/C18H18N2O2/c1-13(2)16-17(21)19(14-9-5-3-6-10-14)20(18(16)22)15-11-7-4-8-12-15/h3-13,16H,1-2H3",pKa1,5.5,,No details,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 4-isopropyl-1,2-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6307,CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)O)cc1,"InChI=1S/C18H18N2O3/c1-20(2)15-10-8-13(9-11-15)12-16(18(22)23)19-17(21)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,19,21)(H,22,23)",pKa1,4.75,not_stated,C=0.0008,E3bg,Uncertain,K59,,,"propenoic acid, 2-benzoylamino-3-(4-dimethylaminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6308,CC(=O)C(CCc1ccccc1)C(=O)Nc1ccccc1,"InChI=1S/C18H19NO2/c1-14(20)17(13-12-15-8-4-2-5-9-15)18(21)19-16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3,(H,19,21)",pKa1,12.25,22,"5% v/v ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"butanamide, 2-acetyl-4,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,v/v ethanol -serjeant6310,COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1O,"InChI=1S/C18H20N2O4/c1-23-15-7-3-5-13(17(15)21)11-19-9-10-20-12-14-6-4-8-16(24-2)18(14)22/h3-8,11-12,21-22H,9-10H2,1-2H3",pKaH2,3.3,20,"I=0.3, Theorell-Steinhagen - buffer",O5,Uncertain,S122,,,Ethylenedinitrilobis(2-hydroxy-3-methoxybenzylidene),"['OPSIN_nickname1', 'manual_only_one']",2,"N,N'-Bis(2-hydroxy-3-methoxybenzylidene)-1,2-diaminoethane",serjeant,,AH,, -serjeant6310,COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1O,"InChI=1S/C18H20N2O4/c1-23-15-7-3-5-13(17(15)21)11-19-9-10-20-12-14-6-4-8-16(24-2)18(14)22/h3-8,11-12,21-22H,9-10H2,1-2H3",pKaH1,4.4,20,"I=0.3, Theorell-Steinhagen - buffer",O5,Uncertain,S122,,,Ethylenedinitrilobis(2-hydroxy-3-methoxybenzylidene),"['OPSIN_nickname1', 'manual_only_one']",2,"N,N'-Bis(2-hydroxy-3-methoxybenzylidene)-1,2-diaminoethane",serjeant,,AH,, -serjeant6310,COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1O,"InChI=1S/C18H20N2O4/c1-23-15-7-3-5-13(17(15)21)11-19-9-10-20-12-14-6-4-8-16(24-2)18(14)22/h3-8,11-12,21-22H,9-10H2,1-2H3",pKa1,7.8,20,"I=0.3, Theorell-Steinhagen - buffer",O5,Uncertain,S122,,,Ethylenedinitrilobis(2-hydroxy-3-methoxybenzylidene),"['OPSIN_nickname1', 'manual_only_one']",2,"N,N'-Bis(2-hydroxy-3-methoxybenzylidene)-1,2-diaminoethane",serjeant,,A,, -serjeant6310,COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1O,"InChI=1S/C18H20N2O4/c1-23-15-7-3-5-13(17(15)21)11-19-9-10-20-12-14-6-4-8-16(24-2)18(14)22/h3-8,11-12,21-22H,9-10H2,1-2H3",pKa2,10.9,20,"I=0.3, Theorell-Steinhagen - buffer",O5,Uncertain,S122,,,Ethylenedinitrilobis(2-hydroxy-3-methoxybenzylidene),"['OPSIN_nickname1', 'manual_only_one']",2,"N,N'-Bis(2-hydroxy-3-methoxybenzylidene)-1,2-diaminoethane",serjeant,,A,, -serjeant6312,O=C(O)CN(CCN(CC(=O)O)Cc1ccccn1)Cc1ccccn1,"InChI=1S/C18H22N4O4/c23-17(24)13-21(11-15-5-1-3-7-19-15)9-10-22(14-18(25)26)12-16-6-2-4-8-20-16/h1-8H,9-14H2,(H,23,24)(H,25,26)",pKa1,5.63,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"3,6-Diazaoctanedioic acid, 3,6-bis(2-pyridylmethyl)- (Ethylenedinitrilo-NN'-bis(2-pyridylmethyl)-NN'-diacetic acid)-",['manual_no_smiles'],1,,serjeant,,A,25 (assumed), -serjeant6312,O=C(O)CN(CCN(CC(=O)O)Cc1ccccn1)Cc1ccccn1,"InChI=1S/C18H22N4O4/c23-17(24)13-21(11-15-5-1-3-7-19-15)9-10-22(14-18(25)26)12-16-6-2-4-8-20-16/h1-8H,9-14H2,(H,23,24)(H,25,26)",pKa2,8.84,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"3,6-Diazaoctanedioic acid, 3,6-bis(2-pyridylmethyl)- (Ethylenedinitrilo-NN'-bis(2-pyridylmethyl)-NN'-diacetic acid)-",['manual_no_smiles'],1,,serjeant,,A,25 (assumed), -serjeant6313b,C1[C@H]([C@@H](CC2=CC=CC=C12)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C18H22N2O8/c21-15(22)7-19(8-16(23)24)13-5-11-3-1-2-4-12(11)6-14(13)20(9-17(25)26)10-18(27)28/h1-4,13-14H,5-10H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/t13-,14-/m1/s1",pKa1,2.2,25,"C=0.001, I=0.1(KNO3)","E3bg, R3g",Very uncertain,Y6,,,"1,2,3,4-Tetrahydronaphthalene-2,3-diyldinitrilotetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, -serjeant6314,CN(C)Cc1cc(-c2ccccc2)cc(CN(C)C)c1O,"InChI=1S/C18H24N2O/c1-19(2)12-16-10-15(14-8-6-5-7-9-14)11-17(18(16)21)13-20(3)4/h5-11,21H,12-13H2,1-4H3",pKa1,5.65,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2,6-bis(dimethylaminomethyl)-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6315,O=C(O)CN(CC(=O)O)C1CC(N(CC(=O)O)CC(=O)O)CC(N(CC(=O)O)CC(=O)O)C1,"InChI=1S/C18H27N3O12/c22-13(23)4-19(5-14(24)25)10-1-11(20(6-15(26)27)7-16(28)29)3-12(2-10)21(8-17(30)31)9-18(32)33/h10-12H,1-9H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)",-log(k1k2k3),6.6,30,"I=0.1(KCl), concentration constants","E3bg, R3d",Approximate,G48,,,"1,3,5-Cyclohexanetriyltrinitrilohexaacetic acid","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,other,, -serjeant6319,O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1c1ccccc1,"InChI=1S/C18H11Cl2NO2/c19-15-9-13(10-16(20)18(15)23)21-12-6-7-17(22)14(8-12)11-4-2-1-3-5-11/h1-10,23H",pKa1,5.8,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant6320,O=C1C(Br)=CC(=Nc2ccc(O)c(-c3ccccc3)c2)C=C1Br,"InChI=1S/C18H11Br2NO2/c19-15-9-13(10-16(20)18(15)23)21-12-6-7-17(22)14(8-12)11-4-2-1-3-5-11/h1-10,22H",pKa1,6.1,not_stated,"C=0.00002, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(6-hydroxybiphenyl-3-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane -serjeant6321,O=S(=O)(Nc1nccs1)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1,"InChI=1S/C18H13N5O3S2/c24-16-8-7-15(14-2-1-9-19-17(14)16)22-21-12-3-5-13(6-4-12)28(25,26)23-18-20-10-11-27-18/h1-11,24H,(H,20,23)",pKa1,7.15,,,O,,K60a,,,"benzenesulfonamide, 4-(8-hydroxyquinolin-5-ylazo)-N-(1,3-thiazol-2-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6322,CC(=O)c1cccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1,"InChI=1S/C18H14N2O5S/c1-11(21)12-3-2-4-13(9-12)19-20-17-7-8-18(22)15-6-5-14(10-16(15)17)26(23,24)25/h2-10,22H,1H3,(H,23,24,25)",pKa1,7.48,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 8-(3-acetylphenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6323,CC(=O)c1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1,"InChI=1S/C18H14N2O5S/c1-11(21)12-2-4-13(5-3-12)19-20-17-8-9-18(22)15-7-6-14(10-16(15)17)26(23,24)25/h2-10,22H,1H3,(H,23,24,25)",pKa1,7.94,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 8-(4-acetylphenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6324,O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,"InChI=1S/C18H14N2O11S2/c21-12-7-10(32(25,26)27)5-9-6-14(33(28,29)30)17(18(24)16(9)12)20-19-11-3-1-2-4-13(11)31-8-15(22)23/h1-7,21,24H,8H2,(H,22,23)(H,25,26,27)(H,28,29,30)",pK(COOH),2.99,25,"I=0.1(NaClO4), mixed constants",O5,Approximate,"M90, T49",,,"acetic acid, 2-[2-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenoxy]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6324,O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,"InChI=1S/C18H14N2O11S2/c21-12-7-10(32(25,26)27)5-9-6-14(33(28,29)30)17(18(24)16(9)12)20-19-11-3-1-2-4-13(11)31-8-15(22)23/h1-7,21,24H,8H2,(H,22,23)(H,25,26,27)(H,28,29,30)",pK(OH),9.76,25,"I=0.1(NaClO4), mixed constants",O5,Approximate,"M90, T49",,,"acetic acid, 2-[2-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenoxy]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6325,O=C(O)COc1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1,"InChI=1S/C18H14N2O11S2/c21-13-7-12(32(25,26)27)4-9-5-14(33(28,29)30)17(18(24)16(9)13)20-19-10-2-1-3-11(6-10)31-8-15(22)23/h1-7,21,24H,8H2,(H,22,23)(H,25,26,27)(H,28,29,30)",pK(OH),9.48,25,"C=0.00005, I=0.1(NaClO4), mixed constant",O5,Uncertain,T50,,,"2-[3-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenoxy]- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6326,O=C(O)COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,"InChI=1S/C18H14N2O11S2/c21-13-7-12(32(25,26)27)5-9-6-14(33(28,29)30)17(18(24)16(9)13)20-19-10-1-3-11(4-2-10)31-8-15(22)23/h1-7,21,24H,8H2,(H,22,23)(H,25,26,27)(H,28,29,30)",pK(COOH),3.04,25,"C=0.00005, I=0.1(NaClO4), mixed constants",O5,Uncertain,T50,,,"2-[4-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenoxy]- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6326,O=C(O)COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,"InChI=1S/C18H14N2O11S2/c21-13-7-12(32(25,26)27)5-9-6-14(33(28,29)30)17(18(24)16(9)13)20-19-10-1-3-11(4-2-10)31-8-15(22)23/h1-7,21,24H,8H2,(H,22,23)(H,25,26,27)(H,28,29,30)",pK(OH),9.03,25,"C=0.00005, I=0.1(NaClO4), mixed constants",O5,Uncertain,T50,,,"2-[4-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenoxy]- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6328,O=C(O)C(O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1,"InChI=1S/C18H14N2O11S2/c21-12-7-11(32(26,27)28)5-9-6-13(33(29,30)31)15(17(23)14(9)12)20-19-10-3-1-2-8(4-10)16(22)18(24)25/h1-7,16,21-23H,(H,24,25)(H,26,27,28)(H,29,30,31)",pKa3(COOH),3.4,7,Mixed constants,O5,Uncertain,T47,,,"acetic acid, 2-[3-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenyl]-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,7-9, -serjeant6328,O=C(O)C(O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1,"InChI=1S/C18H14N2O11S2/c21-12-7-11(32(26,27)28)5-9-6-13(33(29,30)31)15(17(23)14(9)12)20-19-10-3-1-2-8(4-10)16(22)18(24)25/h1-7,16,21-23H,(H,24,25)(H,26,27,28)(H,29,30,31)",pKa4(OH),9.7,7,Mixed constants,O5,Uncertain,T47,,,"acetic acid, 2-[3-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenyl]-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,7-9, -serjeant6329,O=C(O)C(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,"InChI=1S/C18H14N2O11S2/c21-12-7-11(32(26,27)28)5-9-6-13(33(29,30)31)15(17(23)14(9)12)20-19-10-3-1-8(2-4-10)16(22)18(24)25/h1-7,16,21-23H,(H,24,25)(H,26,27,28)(H,29,30,31)",pKa3(COOH),3.9,7,Mixed constants,O5,Uncertain,T47,,,"acetic acid, 2-[4-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenyl]-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,7-9, -serjeant6329,O=C(O)C(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,"InChI=1S/C18H14N2O11S2/c21-12-7-11(32(26,27)28)5-9-6-13(33(29,30)31)15(17(23)14(9)12)20-19-10-3-1-8(2-4-10)16(22)18(24)25/h1-7,16,21-23H,(H,24,25)(H,26,27,28)(H,29,30,31)",pKa4(OH),9.2,7,Mixed constants,O5,Uncertain,T47,,,"acetic acid, 2-[4-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenyl]-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,7-9, -serjeant6330,O=S(=O)(O)c1cccc(P(c2ccccc2)c2ccccc2)c1,"InChI=1S/C18H15O3PS/c19-23(20,21)18-13-7-12-17(14-18)22(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14H,(H,19,20,21)",pKa2,0.13,25,"C=0.000123, I->0(HClO4)",O5,Uncertain,W47,, Protonation on phosphorus atom; compound undergoes self-association when C> 0.01. pK varies linearly with concentration of HClO4; pK’ = 0.13+0.5c_(HClO4),"benzenesulfonic acid, 3-diphenylphosphino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 -serjeant6331,CC(=O)Nc1c(N=Nc2ccccc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,"InChI=1S/C18H15N3O8S2/c1-10(22)19-18-16-11(7-13(9-14(16)23)30(24,25)26)8-15(31(27,28)29)17(18)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)",pK(OH),10.65,25,"I=0.1(KNO3), mixed constant",O5,Uncertain,E29,,,"2,7-Naphthalenedisulfonic acid, 4-acetylamino-5-hydroxy-3-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6332,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1,"InChI=1S/C18H16N4O8S2/c1-9(23)20-11-2-4-12(5-3-11)21-22-17-15(32(28,29)30)7-10-6-13(31(25,26)27)8-14(19)16(10)18(17)24/h2-8,24H,19H2,1H3,(H,20,23)(H,25,26,27)(H,28,29,30)",pK(OH),12.49,25,"I=0.1(KNO3), mixed constant",O5,Uncertain,E29,,,"2,7-Naphthalenedisulfonic acid, 6-(4-acetylaminophenylazo)-4-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6335,CCN(CC)C(=O)C1CCC[NH+](Cc2cccc(C)c2)C1.[Br-],"InChI=1S/C18H28N2O.BrH/c1-4-20(5-2)18(21)17-10-7-11-19(14-17)13-16-9-6-8-15(3)12-16;/h6,8-9,12,17H,4-5,7,10-11,13-14H2,1-3H3;1H",pKa1,7.86,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 3-diethylcarbamoyl-1-(m-methylbenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6336,CCN(CC)C(=O)C1CCC[NH+](Cc2ccc(C)cc2)C1.[Br-],"InChI=1S/C18H28N2O.BrH/c1-4-20(5-2)18(21)17-7-6-12-19(14-17)13-16-10-8-15(3)9-11-16;/h8-11,17H,4-7,12-14H2,1-3H3;1H",pKa1,7.91,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 3-diethylcarbamoyl-1-(p-methylbenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6337,CCN(CC)C(=O)C1CCC[NH+](Cc2cccc(OC)c2)C1.[Br-],"InChI=1S/C18H28N2O2.BrH/c1-4-20(5-2)18(21)16-9-7-11-19(14-16)13-15-8-6-10-17(12-15)22-3;/h6,8,10,12,16H,4-5,7,9,11,13-14H2,1-3H3;1H",pKa1,7.71,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 3-diethylcarbamoyl-1-(m-methoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6338,CCN(CC)C(=O)C1CCC[NH+](Cc2ccc(OC)cc2)C1.[Br-],"InChI=1S/C18H28N2O2.BrH/c1-4-20(5-2)18(21)16-7-6-12-19(14-16)13-15-8-10-17(22-3)11-9-15;/h8-11,16H,4-7,12-14H2,1-3H3;1H",pKa1,7.98,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 3-diethylcarbamoyl-1-(p-methoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6340,O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)(O)O)c1,"InChI=1S/C18H15AsN6O8S/c26-19(27,28)17-11-15(25(29)30)7-10-18(17)23-24-22-14-3-1-12(2-4-14)20-21-13-5-8-16(9-6-13)34(31,32)33/h1-11H,(H,22,23)(H2,26,27,28)(H,31,32,33)",pKa1,5.1,20,I=0.08(KCl),E3bg,Uncertain,P10,,,"benzenesulfonic acid, 4-((4-(3-(2-arsono-4-nitrophenyl)-2-triazeno)phenyl)azo)-",['manual_inconsistent'],1,"Sulfarsazen; Azobenzene-4-sulfonic acid, 4'-(3-(2-arsono-4-nitrphenyl)-2-triazeno)",serjeant,,A,, -serjeant6340,O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)(O)O)c1,"InChI=1S/C18H15AsN6O8S/c26-19(27,28)17-11-15(25(29)30)7-10-18(17)23-24-22-14-3-1-12(2-4-14)20-21-13-5-8-16(9-6-13)34(31,32)33/h1-11H,(H,22,23)(H2,26,27,28)(H,31,32,33)",pKa2,8.5,20,I=0.08(KCl),E3bg,Uncertain,P10,,,"benzenesulfonic acid, 4-((4-(3-(2-arsono-4-nitrophenyl)-2-triazeno)phenyl)azo)-",['manual_inconsistent'],1,"Sulfarsazen; Azobenzene-4-sulfonic acid, 4'-(3-(2-arsono-4-nitrphenyl)-2-triazeno)",serjeant,,A,, -serjeant6340,O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)(O)O)c1,"InChI=1S/C18H15AsN6O8S/c26-19(27,28)17-11-15(25(29)30)7-10-18(17)23-24-22-14-3-1-12(2-4-14)20-21-13-5-8-16(9-6-13)34(31,32)33/h1-11H,(H,22,23)(H2,26,27,28)(H,31,32,33)",pKa3,11.7,20,I=0.08(KCl),E3bg,Uncertain,P10,,,"benzenesulfonic acid, 4-((4-(3-(2-arsono-4-nitrophenyl)-2-triazeno)phenyl)azo)-",['manual_inconsistent'],1,"Sulfarsazen; Azobenzene-4-sulfonic acid, 4'-(3-(2-arsono-4-nitrphenyl)-2-triazeno)",serjeant,,A,, -serjeant6341,O=C1c2ccccc2C(=O)C1c1cccc2ccccc12,"InChI=1S/C19H12O2/c20-18-15-9-3-4-10-16(15)19(21)17(18)14-11-5-7-12-6-1-2-8-13(12)14/h1-11,17H",pKa1,3.74,20,,O5,,S142,,,"1,3-Indandione, 2-(1-naphthyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant6342,O=C1c2ccccc2C(=O)C1c1ccc2ccccc2c1,"InChI=1S/C19H12O2/c20-18-15-7-3-4-8-16(15)19(21)17(18)14-10-9-12-5-1-2-6-13(12)11-14/h1-11,17H",pKa1,3.74,20,,O5,,S142,,,"1,3-Indandione, 2-(2-naphthyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant6344,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3O)c-2cc1O,"InChI=1S/C19H12O6/c20-12-4-2-1-3-9(12)19-10-5-13(21)15(23)7-17(10)25-18-8-16(24)14(22)6-11(18)19/h1-8,20-23H",pKaH1,3.51,25,"C=0.00002, extrapolated to I=0 from values in LiCl solutions",O5,Approximate,N22,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(2-hydroxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,,LiCl -serjeant6344,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3O)c-2cc1O,"InChI=1S/C19H12O6/c20-12-4-2-1-3-9(12)19-10-5-13(21)15(23)7-17(10)25-18-8-16(24)14(22)6-11(18)19/h1-8,20-23H",pKa2,6.25,25,"C=0.00002, extrapolated to I=0 from values in LiCl solutions",O5,Approximate,N22,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(2-hydroxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,LiCl -serjeant6345,O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1,"InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H",pKa1,3.11,,,O,,L43,,,"2,5-Cyclohexadien-1-one, 4-[bis(p-hydroxyphenyl)]methylene-","['OPSIN_name1', 'cirpy_nickname1', 'cirpy_nickname2', 'pubchem_nickname1', 'pubchem_nickname2', 'chemaxon_name1', 'chemaxon_nickname1']",7,Aurin; Rosolic acid,serjeant,,A,, -serjeant6345,O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1,"InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H",pKa2,8.62,,,O,,L43,,,"2,5-Cyclohexadien-1-one, 4-[bis(p-hydroxyphenyl)]methylene-","['OPSIN_name1', 'cirpy_nickname1', 'cirpy_nickname2', 'pubchem_nickname1', 'pubchem_nickname2', 'chemaxon_name1', 'chemaxon_nickname1']",7,Aurin; Rosolic acid,serjeant,,A,, -serjeant6356,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccc([N+](=O)[O-])cc3)c-2cc1O,"InChI=1S/C19H11NO7/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-1-3-10(4-2-9)20(25)26/h1-8,21-23H",pKaH1,2.26,,"10% ethanol, pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,,10% ethanol -serjeant6356,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccc([N+](=O)[O-])cc3)c-2cc1O,"InChI=1S/C19H11NO7/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-1-3-10(4-2-9)20(25)26/h1-8,21-23H",pKa1,6.06,,"10% ethanol, pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,10% ethanol -serjeant6356,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccc([N+](=O)[O-])cc3)c-2cc1O,"InChI=1S/C19H11NO7/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-1-3-10(4-2-9)20(25)26/h1-8,21-23H",pKa2,9.95,,"10% ethanol, pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,10% ethanol -serjeant6356,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccc([N+](=O)[O-])cc3)c-2cc1O,"InChI=1S/C19H11NO7/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-1-3-10(4-2-9)20(25)26/h1-8,21-23H",pKa3,11.6,,"10% ethanol, pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,10% ethanol -serjeant6358,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,"InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H",pKa1,1.33,,,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Phenol red,serjeant,,A,, -serjeant6358,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,"InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H",pKa2,7.92,,,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Phenol red,serjeant,,A,, -serjeant6358,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,"InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H",pKa1,1.03,,Conditions not stated,O5,Uncertain,G61,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Phenol red,serjeant,,A,, -serjeant6358,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,"InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H",pKa2,8.98,25,C=0.00002,O5,Approximate,S56,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Phenol red,serjeant,,A,, -serjeant6358,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,"InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H",pKa2,7.66,25,"I=0.15(NaCl), mixed constant",O5,Approximate,S56,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Phenol red,serjeant,,A,, -serjeant6358,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,"InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H",pKa2,7.57,37,"I=0.15(NaCl), mixed constant",O5,Approximate,S56,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Phenol red,serjeant,,A,, -serjeant6361,N#CC1C(=O)NC(=O)C1(Cc1ccccc1)Cc1ccccc1,"InChI=1S/C19H16N2O2/c20-13-16-17(22)21-18(23)19(16,11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10,16H,11-12H2,(H,21,22,23)",pKa1,5.8,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F30",,,"3-Pyrrolidinecarbonitrile, 4,4-dibenzyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant6362,O=C(O)C1C(=O)NC(=O)C1(Cc1ccccc1)Cc1ccccc1,"InChI=1S/C19H17NO4/c21-16-15(17(22)23)19(18(24)20-16,11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,22,23)(H,20,21,24)",pKa1,3.09,20,In 4% ethanol,E3bg,Uncertain,F30,,,"3-Pyrrolidinecarboxylic acid, 4,4-dibenzyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol -serjeant6363,NC(=O)C1C(=O)NC(=O)C1(Cc1ccccc1)Cc1ccccc1,"InChI=1S/C19H18N2O3/c20-16(22)15-17(23)21-18(24)19(15,11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H2,20,22)(H,21,23,24)",pK(NH),7.51,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29,F30",,,"3-Pyrrolidinecarboxamide, 4,4-dibenzyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol -serjeant6364,CCCCC1C(=O)N(c2ccccc2)N(c2ccc([N+](=O)[O-])cc2)C1=O,"InChI=1S/C19H19N3O4/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(13-11-15)22(25)26/h4-8,10-13,17H,2-3,9H2,1H3",pKa1,3.2,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 4-butyl-1-(4-nitrophenyl)-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6366,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,"InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3",pKa1,4.5,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 4-butyl-1,2-diphenyl-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Phenylbutazone,serjeant,,A,, -serjeant6367,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,"InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3",pKa1,4.7,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 4-butyl-1-(4-hydroxyphenyl)-2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant6368,CC(O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,"InChI=1S/C19H20N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,14,17,22H,12-13H2,1H3",pKa1,4,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 4-(3-hydroxybutyl)-1,2-diphenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant6369,CC(=O)NCC(=O)NC(Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(=O)O,"InChI=1S/C19H23N5O5/c1-13(25)20-8-17(26)23-16(19(29)21-9-18(27)28)7-15-11-24(12-22-15)10-14-5-3-2-4-6-14/h2-6,11-12,16H,7-10H2,1H3,(H,20,25)(H,21,29)(H,23,26)(H,27,28)",pKaH1,3.3,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9-Triazaundecanoic acid, 5-(1-benzylimidazol-4-yl)methyl-4,7,10-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant6369,CC(=O)NCC(=O)NC(Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(=O)O,"InChI=1S/C19H23N5O5/c1-13(25)20-8-17(26)23-16(19(29)21-9-18(27)28)7-15-11-24(12-22-15)10-14-5-3-2-4-6-14/h2-6,11-12,16H,7-10H2,1H3,(H,20,25)(H,21,29)(H,23,26)(H,27,28)",pKa1,6.37,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9-Triazaundecanoic acid, 5-(1-benzylimidazol-4-yl)methyl-4,7,10-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6370,O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21,"InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H",pKa2,3.62,,,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2,6-dibromophenol), S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Bromophenol blue,serjeant,,A,, -serjeant6372,O=S1(=O)OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2ccccc21,"InChI=1S/C19H12Br2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H",pKa1,1.51,,,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromophenol), S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Bromophenol red,serjeant,,A,, -serjeant6372,O=S1(=O)OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2ccccc21,"InChI=1S/C19H12Br2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H",pKa2,6.89,,,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromophenol), S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Bromophenol red,serjeant,,A,, -serjeant6373,O=S(=O)(O)c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C19H13N3O7S2/c23-19-16(31(27,28)29)10-12-9-13(30(24,25)26)6-7-14(12)18(19)22-21-15-5-1-3-11-4-2-8-20-17(11)15/h1-10,23H,(H,24,25,26)(H,27,28,29)",pKa3,1.48,20,"C=0.0001, I=0.1, mixed constants",O5,Very uncertain,B33,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(quinolin-8-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6373,O=S(=O)(O)c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C19H13N3O7S2/c23-19-16(31(27,28)29)10-12-9-13(30(24,25)26)6-7-14(12)18(19)22-21-15-5-1-3-11-4-2-8-20-17(11)15/h1-10,23H,(H,24,25,26)(H,27,28,29)",pKa4(OH),11.49,20,"C=0.0001, I=0.1, mixed constants",O5,Very uncertain,B33,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(quinolin-8-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6374,CCc1nc(NS(=O)(=O)c2ccc(N=Nc3ccc(O)c4ncccc34)cc2)ns1,"InChI=1S/C19H16N6O3S2/c1-2-17-21-19(24-29-17)25-30(27,28)13-7-5-12(6-8-13)22-23-15-9-10-16(26)18-14(15)4-3-11-20-18/h3-11,26H,2H2,1H3,(H,24,25)",pKa1,7.7,,,O,,K60a,,,"benzenesulfonamide, N-(5-ethyl-1,2,4-thiadiazol-3-yl)-4-(8-hydroxyquinolin-5-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6376,CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(C)cc3)c(O)c12,"InChI=1S/C19H17N3O8S2/c1-10-3-5-13(6-4-10)21-22-18-16(32(28,29)30)8-12-7-14(31(25,26)27)9-15(20-11(2)23)17(12)19(18)24/h3-9,24H,1-2H3,(H,20,23)(H,25,26,27)(H,28,29,30)",pK(OH),10.43,25,"I=0.1(KNO3), mixed constant",O5,Approximate,E29,,,"2,7-Naphthalenedisulfonic acid, 4-acetylamino-5-hydroxy-6-(4-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6377,CCc1ccc(C=Cc2ccc(O)c3ncccc23)[n+](C)c1.[I-],"InChI=1S/C19H18N2O.HI/c1-3-14-6-9-16(21(2)13-14)10-7-15-8-11-18(22)19-17(15)5-4-12-20-19;/h4-13H,3H2,1-2H3;1H",pK(NH+),3.8,not_stated,Mixed constants,O5,Uncertain,F4,,,"1-Methylpyridinium iodide, 3-ethyl-6-(2-(8-hydroxy-5-quinolyl)vinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6377,CCc1ccc(C=Cc2ccc(O)c3ncccc23)[n+](C)c1.[I-],"InChI=1S/C19H18N2O.HI/c1-3-14-6-9-16(21(2)13-14)10-7-15-8-11-18(22)19-17(15)5-4-12-20-19;/h4-13H,3H2,1-2H3;1H",pK(OH),7.9,not_stated,Mixed constants,O5,Uncertain,F4,,,"1-Methylpyridinium iodide, 3-ethyl-6-(2-(8-hydroxy-5-quinolyl)vinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6380,O=C1c2ccccc2C(=O)C1Cc1cccc2ccccc12,"InChI=1S/C20H14O2/c21-19-16-10-3-4-11-17(16)20(22)18(19)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11,18H,12H2",pKa1,5.32,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(1-naphthyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6381,CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C,"InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1",pKa1,5.7,20,Titration of Na-salt below c.m.c,E3bg,Uncertain,N43,,,Dehydroabietic acid,"['cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant6382,CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1,"InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1",pKa1,6.4,20,Titration of Na-salt below c.m.c,E3bg,Uncertain,N43,,,Abietic acid,"['cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant6382,CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1,"InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1",pKa1,5.27,,Titration of Na-salt below c.m.c,,,S119,,,Abietic acid,"['cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant6383,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)c(Oc3ccc(S(=O)(=O)O)cc3)c(O)c21,"InChI=1S/C20H12O11S2/c21-15-11-3-1-2-4-12(11)16(22)14-13(15)17(23)19(20(18(14)24)33(28,29)30)31-9-5-7-10(8-6-9)32(25,26)27/h1-8,23-24H,(H,25,26,27)(H,28,29,30)",pKa3,7.3,23,"I=0.1(KNO3), mixed constants",O5,Uncertain,O29,,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-3-(4-sulfophenoxy)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant6383,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)c(Oc3ccc(S(=O)(=O)O)cc3)c(O)c21,"InChI=1S/C20H12O11S2/c21-15-11-3-1-2-4-12(11)16(22)14-13(15)17(23)19(20(18(14)24)33(28,29)30)31-9-5-7-10(8-6-9)32(25,26)27/h1-8,23-24H,(H,25,26,27)(H,28,29,30)",pKa4,~12.4,23,"I=0.1(KNO3), mixed constants",O5,Uncertain,O29,,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-3-(4-sulfophenoxy)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,23 (assumed), -serjeant6384,O=P(O)(Oc1ccc2ccccc2c1)Oc1ccc2ccccc2c1,"InChI=1S/C20H15O4P/c21-25(22,23-19-11-9-15-5-1-3-7-17(15)13-19)24-20-12-10-16-6-2-4-8-18(16)14-20/h1-14H,(H,21,22)",pKa1,0.74,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant",DIS,Uncertain,K56,,,Di-(2-naphthyl) hydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+2, -serjeant6386,CCOC(=O)c1ccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)cc1,"InChI=1S/C20H16N2O5/c1-2-27-20(26)12-7-9-13(10-8-12)21-22-17-11-16(19(24)25)18(23)15-6-4-3-5-14(15)17/h3-11,23H,2H2,1H3,(H,24,25)",pKa2,11.1,,,O5,,M108,,,"2-Naphthoic acid, 4-(4-ethoxycarbonylphenylazo)-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6388,CCN(CC)c1ccc(CC2C(=O)c3ccccc3C2=O)cc1,"InChI=1S/C20H21NO2/c1-3-21(4-2)15-11-9-14(10-12-15)13-18-19(22)16-7-5-6-8-17(16)20(18)23/h5-12,18H,3-4,13H2,1-2H3",pKa1,5.75,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(4-diethylaminobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol -serjeant6390,O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)",pKaH2,2.6,20,I=0.1(KNO3),E3bg,Uncertain,A55,, Concentration constants,(Dodecamethylenedinitrilo)tetraacetic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, -serjeant6390,O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)",pKaH1,2.6,20,I=0.1(KNO3),E3bg,Uncertain,A55,, Concentration constants,(Dodecamethylenedinitrilo)tetraacetic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, -serjeant6390,O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)",pKa1,9.96,20,I=0.1(KNO3),E3bg,Approximate,A55,, Concentration constants,(Dodecamethylenedinitrilo)tetraacetic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,20 (assumed), -serjeant6390,O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)",pKa2,10.55,20,I=0.1(KNO3),E3bg,Approximate,A55,, Concentration constants,(Dodecamethylenedinitrilo)tetraacetic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,20 (assumed), -serjeant6390,O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)",pKaH2,2.5,20,I=0.1(KNO3),E3bg,Uncertain,A55,, Concentration constants,(Dodecamethylenedinitrilo)tetraacetic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,20 (assumed), -serjeant6390,O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)",pKaH1,2.5,20,I=0.1(KNO3),E3bg,Uncertain,A55,, Concentration constants,(Dodecamethylenedinitrilo)tetraacetic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,20 (assumed), -serjeant6390,O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)",pKa1,9.95,20,I=0.1(KNO3),E3bg,Approximate,A55,, Concentration constants,(Dodecamethylenedinitrilo)tetraacetic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,20 (assumed), -serjeant6390,O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)",pKa2,10.62,20,I=0.1(KNO3),E3bg,Approximate,A55,, Concentration constants,(Dodecamethylenedinitrilo)tetraacetic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,20 (assumed), -serjeant6392,O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1,"InChI=1S/C20H13N3O7S/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25/h1-10,24-25H,(H,28,29,30)",pKa2,5.81,25,"C=0.000002, by extrapolation from values in dioxan/water mixtures",O5,Uncertain,C68,, (Reference S41 gives structure of Eriochrome Black T as the 8-nitro compound),"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-7-nitro-",['manual_inconsistent'],1,C I Mordant Black 11; Eriochrome Black T,serjeant,,A,, -serjeant6392,O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1,"InChI=1S/C20H13N3O7S/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25/h1-10,24-25H,(H,28,29,30)",pKa2,6.3,not_stated,I=0.008,O5,Uncertain,S41,, (Reference S41 gives structure of Eriochrome Black T as the 8-nitro compound),"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-7-nitro-",['manual_inconsistent'],1,C I Mordant Black 11; Eriochrome Black T,serjeant,,A,, -serjeant6392,O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1,"InChI=1S/C20H13N3O7S/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25/h1-10,24-25H,(H,28,29,30)",pKa3,11.55,not_stated,I=0.008,O5,Uncertain,S41,, (Reference S41 gives structure of Eriochrome Black T as the 8-nitro compound),"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-7-nitro-",['manual_inconsistent'],1,C I Mordant Black 11; Eriochrome Black T,serjeant,,A,, -serjeant6394,O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c12,"InChI=1S/C20H13N3O7S/c24-15-9-8-11-4-1-2-5-12(11)19(15)21-22-20-13-6-3-7-14(23(26)27)18(13)17(10-16(20)25)31(28,29)30/h1-10,24-25H,(H,28,29,30)",pKa2,6.2,not_stated,I=0.008,O5,Uncertain,S41,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,Erichrome Black A,serjeant,,A,, -serjeant6394,O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c12,"InChI=1S/C20H13N3O7S/c24-15-9-8-11-4-1-2-5-12(11)19(15)21-22-20-13-6-3-7-14(23(26)27)18(13)17(10-16(20)25)31(28,29)30/h1-10,24-25H,(H,28,29,30)",pKa3,13,not_stated,I=0.008,O5,Uncertain,S41,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,Erichrome Black A,serjeant,,A,, -serjeant6394,O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c12,"InChI=1S/C20H13N3O7S/c24-15-9-8-11-4-1-2-5-12(11)19(15)21-22-20-13-6-3-7-14(23(26)27)18(13)17(10-16(20)25)31(28,29)30/h1-10,24-25H,(H,28,29,30)",pKa2,6.22,25,"C=0.000002, by extrapolation from values in dioxan/water mixtures",O5,Uncertain,C68,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,Erichrome Black A,serjeant,,A,, -serjeant6394,O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c12,"InChI=1S/C20H13N3O7S/c24-15-9-8-11-4-1-2-5-12(11)19(15)21-22-20-13-6-3-7-14(23(26)27)18(13)17(10-16(20)25)31(28,29)30/h1-10,24-25H,(H,28,29,30)",pKa3,13.1,25,C=0.0000025 in (CH3)4NOH,O7,Uncertain,C68,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,Erichrome Black A,serjeant,,A,25 (assumed), -serjeant6395,O=S(=O)(O)c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12,"InChI=1S/C20H14N2O5S/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24/h1-11,23-24H,(H,25,26,27)",pKa2,6.2,not_stated,I=0.008,O5,Uncertain,S41,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,CI Mordant Black 3; Erichrome Black B,serjeant,,A,, -serjeant6395,O=S(=O)(O)c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12,"InChI=1S/C20H14N2O5S/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24/h1-11,23-24H,(H,25,26,27)",pKa3,12.5,not_stated,I=0.008,O5,Uncertain,S41,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,CI Mordant Black 3; Erichrome Black B,serjeant,,A,, -serjeant6395,O=S(=O)(O)c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12,"InChI=1S/C20H14N2O5S/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24/h1-11,23-24H,(H,25,26,27)",pKa2,6.5,25,"C=0.00004, by extrapolation from values in dioxan/water mixtures",O5,Uncertain,C68,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,CI Mordant Black 3; Erichrome Black B,serjeant,,A,, -serjeant6395,O=S(=O)(O)c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12,"InChI=1S/C20H14N2O5S/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24/h1-11,23-24H,(H,25,26,27)",pKa3,12.81,25,"C=0.00004, by extrapolation from values in dioxan/water mixtures",O7,Uncertain,C68,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,CI Mordant Black 3; Erichrome Black B,serjeant,,A,25 (assumed), -serjeant6396,O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12,"InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)",pKa2,7.36,18,I=0.1(KCl),O5,Uncertain,H40,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-",['manual_inconsistent'],1,CI Mordant Black 17; Calcon; Erichrome Black R,serjeant,,A,18-22, -serjeant6396,O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12,"InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)",pKa3,13.5,18,I=0.1(KCl),O5,Uncertain,H40,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-",['manual_inconsistent'],1,CI Mordant Black 17; Calcon; Erichrome Black R,serjeant,,A,18-22, -serjeant6396,O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12,"InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)",pKa2,7,not_stated,I=0.1(KCl),O5,Uncertain,S41,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-",['manual_inconsistent'],1,CI Mordant Black 17; Calcon; Erichrome Black R,serjeant,,A,, -serjeant6396,O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12,"InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)",pKa3,13.5,not_stated,I=0.1(KCl),O5,Uncertain,S41,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-",['manual_inconsistent'],1,CI Mordant Black 17; Calcon; Erichrome Black R,serjeant,,A,, -serjeant6396,O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12,"InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)",pKa2,7.31,25,"C=0.00003, by extrapolation from values in dioxan/water mixtures",O5,Uncertain,C68,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-",['manual_inconsistent'],1,CI Mordant Black 17; Calcon; Erichrome Black R,serjeant,,A,, -serjeant6396,O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12,"InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)",pKa3,13.8,25,C=0.00003 in (CH3)4 NOH,O7,Uncertain,C68,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-",['manual_inconsistent'],1,CI Mordant Black 17; Calcon; Erichrome Black R,serjeant,,A,25 (assumed), -serjeant6398,O=C(O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-],"InChI=1S/C20H17O2P.ClH/c21-20(22)16-23(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H,16H2;1H",pKa1,1.77,25,"C=0.01, mixed constant",E3bg,Uncertain,M52,,,Triphenyl(carboxymethyl)phosphonium chloride,['manual_inconsistent'],1,"Acetic acid, triphenylphosphonio-, chloride",serjeant,,A,, -serjeant6399,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(NC(C)=O)c3c2O)cc1,"InChI=1S/C20H18N4O9S2/c1-10(25)21-13-3-5-14(6-4-13)23-24-19-17(35(31,32)33)8-12-7-15(34(28,29)30)9-16(22-11(2)26)18(12)20(19)27/h3-9,27H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)(H,31,32,33)",pK(OH),10.41,25,"I=0.1(KNO3), mixed constant",O5,Uncertain,E29,,,"2,7-Naphthalenedisulfonic acid, 4-acetylamino-6-(4-acetylaminophenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6403,Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O,"InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3",pKaH1,1.56,,Conditions not stated,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-methylphenol), S,S,dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Cresol red,serjeant,,AH,, -serjeant6403,Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O,"InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3",pKa1,8.18,,Conditions not stated,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-methylphenol), S,S,dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Cresol red,serjeant,,A,, -serjeant6403,Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O,"InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3",pKaH1,1.05,,Conditions not stated,O5,Uncertain,G61,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-methylphenol), S,S,dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Cresol red,serjeant,,AH,, -serjeant6404,CN1CCCCC1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)nc1,"InChI=1S/C21H22N4O2/c1-25-11-3-2-4-18(25)15-7-10-20(22-13-15)23-24-21-17-12-16(26)8-5-14(17)6-9-19(21)27/h5-10,12-13,18,26-27H,2-4,11H2,1H3",pKaH1,1.69,18,Mean of three methods,,,S86,,,"2,7-Naphthalenediol, 1-(5-(1-methylpiperidin-2-yl)-2-pyridylazol)-",['manual_no_smiles'],1,,serjeant,,AH,, -serjeant6404,CN1CCCCC1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)nc1,"InChI=1S/C21H22N4O2/c1-25-11-3-2-4-18(25)15-7-10-20(22-13-15)23-24-21-17-12-16(26)8-5-14(17)6-9-19(21)27/h5-10,12-13,18,26-27H,2-4,11H2,1H3",pKa1,7.88,18,Mean of three methods,,,S86,,,"2,7-Naphthalenediol, 1-(5-(1-methylpiperidin-2-yl)-2-pyridylazol)-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant6404,CN1CCCCC1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)nc1,"InChI=1S/C21H22N4O2/c1-25-11-3-2-4-18(25)15-7-10-20(22-13-15)23-24-21-17-12-16(26)8-5-14(17)6-9-19(21)27/h5-10,12-13,18,26-27H,2-4,11H2,1H3",pKa2,8.88,18,Mean of three methods,,,S86,,,"2,7-Naphthalenediol, 1-(5-(1-methylpiperidin-2-yl)-2-pyridylazol)-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant6405,CCCCC1C(=O)N(c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O,"InChI=1S/C21H24N2O2/c1-4-5-6-19-20(24)22(17-11-7-15(2)8-12-17)23(21(19)25)18-13-9-16(3)10-14-18/h7-14,19H,4-6H2,1-3H3",pKa1,4.9,,Conditions not stated,O5,Uncertain,B181,,,"1,5-Pyrazolidinedione, 1,2-bis(p-tolyl)-4-butyl-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant6407,Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br,"InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3",pKa2,4.51,,,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2,6-dibromo-3-methylphenol), S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Bromocresol green,serjeant,,A,, -serjeant6408,Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O,"InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3",pKa1,-0.78,not_stated,"In aq. Hcl, Ho scale",O5,Uncertain,G61,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-6-methylphenol) S,S-dioxide","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Bromocresol purple,serjeant,,A,, -serjeant6408,Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O,"InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3",pKa1,-2.15,not_stated,"In aq. H2SO4, Ho scale",O5,Uncertain,G61,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-6-methylphenol) S,S-dioxide","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Bromocresol purple,serjeant,,A,,H2SO4 -serjeant6409,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=Nc3ccc(O)c4ncccc34)cc2)n1,"InChI=1S/C21H18N6O3S/c1-13-12-14(2)24-21(23-13)27-31(29,30)16-7-5-15(6-8-16)25-26-18-9-10-19(28)20-17(18)4-3-11-22-20/h3-12,28H,1-2H3,(H,23,24,27)",pKa1,7.15,,,O,,K60a,,,"benzenesulfonamide, N-(4,6-dimethylpyrimidin-2-yl)-4-(8-hydroxyquinolin-5-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6412,CCCCC1C(=O)N(c2ccc(S(C)(=O)=O)cc2)N(c2ccc(S(C)(=O)=O)cc2)C1=O,"InChI=1S/C21H24N2O6S2/c1-4-5-6-19-20(24)22(15-7-11-17(12-8-15)30(2,26)27)23(21(19)25)16-9-13-18(14-10-16)31(3,28)29/h7-14,19H,4-6H2,1-3H3",pKa1,2.7,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 1,2-bis-(4-mesylphenyl)-4-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6414,O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O,"InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)",pKa4,8.65,25,I=0.1(NaClO4),"E3bg, R3g",Uncertain,B13,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-(bis(3-carboxy-4-hydroxyphenyl)methylene)-6-oxo-",['manual_inconsistent'],1,Aluminon,serjeant,,A,, -serjeant6414,O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O,"InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)",pKa5,8.85,25,I=0.1(NaClO4),"E3bg, R3g",Uncertain,B13,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-(bis(3-carboxy-4-hydroxyphenyl)methylene)-6-oxo-",['manual_inconsistent'],1,Aluminon,serjeant,,A,, -serjeant6414,O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O,"InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)",pKa4,8.93,25,I=0.02(NaCl),"E3bg, R3h",Uncertain,A81,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-(bis(3-carboxy-4-hydroxyphenyl)methylene)-6-oxo-",['manual_inconsistent'],1,Aluminon,serjeant,,A,, -serjeant6414,O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O,"InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)",pKa5,9.76,25,I=0.02(NaCl),"E3bg, R3h",Uncertain,A81,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-(bis(3-carboxy-4-hydroxyphenyl)methylene)-6-oxo-",['manual_inconsistent'],1,Aluminon,serjeant,,A,, -serjeant6415,Oc1ccc(-c2ccccc2)cc1N=Nc1c(O)ccc2ccccc12,"InChI=1S/C22H16N2O2/c25-20-12-11-17(15-6-2-1-3-7-15)14-19(20)23-24-22-18-9-5-4-8-16(18)10-13-21(22)26/h1-14,25-26H",pKa1,8,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"2-Naphthol, 1-(4-hydroxy-3-biphenylylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6415,Oc1ccc(-c2ccccc2)cc1N=Nc1c(O)ccc2ccccc12,"InChI=1S/C22H16N2O2/c25-20-12-11-17(15-6-2-1-3-7-15)14-19(20)23-24-22-18-9-5-4-8-16(18)10-13-21(22)26/h1-14,25-26H",pKa2,11.8,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"2-Naphthol, 1-(4-hydroxy-3-biphenylylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6418,CC(=O)N(c1c(C)cccc1C)N1CCN(C(=O)OCc2ccccc2)CC1,"InChI=1S/C22H27N3O3/c1-17-8-7-9-18(2)21(17)25(19(3)26)24-14-12-23(13-15-24)22(27)28-16-20-10-5-4-6-11-20/h4-11H,12-16H2,1-3H3",pKa1,4.5,25,,E3bg,Uncertain,F35a,,,"Benzyl 4-(N-acetyl-2,6-dimethylanilino)piperazine-1-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6420,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,"InChI=1S/C22H12N8O18S2/c31-19-10(3-8(27(35)36)5-12(19)29(39)40)23-25-17-14(49(43,44)45)1-7-2-15(50(46,47)48)18(22(34)16(7)21(17)33)26-24-11-4-9(28(37)38)6-13(20(11)32)30(41)42/h1-6,31-34H,(H,43,44,45)(H,46,47,48)",pKa1,2.55,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-hydroxy-3,5-dinitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Picramine S,serjeant,,A,, -serjeant6420,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,"InChI=1S/C22H12N8O18S2/c31-19-10(3-8(27(35)36)5-12(19)29(39)40)23-25-17-14(49(43,44)45)1-7-2-15(50(46,47)48)18(22(34)16(7)21(17)33)26-24-11-4-9(28(37)38)6-13(20(11)32)30(41)42/h1-6,31-34H,(H,43,44,45)(H,46,47,48)",pKa2,10.2,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-hydroxy-3,5-dinitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Picramine S,serjeant,,A,, -serjeant6421,O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc([N+](=O)[O-])c4)c(O)c3c2O)c1,"InChI=1S/C22H14N6O12S2/c29-21-18-11(7-16(41(35,36)37)19(21)25-23-12-3-1-5-14(9-12)27(31)32)8-17(42(38,39)40)20(22(18)30)26-24-13-4-2-6-15(10-13)28(33)34/h1-10,29-30H,(H,35,36,37)(H,38,39,40)",pK(OH),8.44,not_stated,,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(3-nitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6421,O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc([N+](=O)[O-])c4)c(O)c3c2O)c1,"InChI=1S/C22H14N6O12S2/c29-21-18-11(7-16(41(35,36)37)19(21)25-23-12-3-1-5-14(9-12)27(31)32)8-17(42(38,39)40)20(22(18)30)26-24-13-4-2-6-15(10-13)28(33)34/h1-10,29-30H,(H,35,36,37)(H,38,39,40)",pK(OH),13.72,not_stated,,O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(3-nitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6422,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc([N+](=O)[O-])cc4)c(O)c3c2O)cc1,"InChI=1S/C22H14N6O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)25-23-12-1-5-14(6-2-12)27(31)32)10-17(42(38,39)40)20(22(18)30)26-24-13-3-7-15(8-4-13)28(33)34/h1-10,29-30H,(H,35,36,37)(H,38,39,40)",pKa3,8.1,not_stated,"C=0.00002, mixed constant",O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-nitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6422,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc([N+](=O)[O-])cc4)c(O)c3c2O)cc1,"InChI=1S/C22H14N6O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)25-23-12-1-5-14(6-2-12)27(31)32)10-17(42(38,39)40)20(22(18)30)26-24-13-3-7-15(8-4-13)28(33)34/h1-10,29-30H,(H,35,36,37)(H,38,39,40)",pKa4,13.47,not_stated,"C=0.00002, mixed constant",O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-nitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6422,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc([N+](=O)[O-])cc4)c(O)c3c2O)cc1,"InChI=1S/C22H14N6O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)25-23-12-1-5-14(6-2-12)27(31)32)10-17(42(38,39)40)20(22(18)30)26-24-13-3-7-15(8-4-13)28(33)34/h1-10,29-30H,(H,35,36,37)(H,38,39,40)",pKa3,8,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-nitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6423,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,"InChI=1S/C22H14N6O16S3/c29-20-13(7-11(27(32)33)8-14(20)28(34)35)24-26-19-16(47(42,43)44)5-9-4-15(46(39,40)41)18(21(30)17(9)22(19)31)25-23-10-2-1-3-12(6-10)45(36,37)38/h1-8,29-31H,(H,36,37,38)(H,39,40,41)(H,42,43,44)",pKa1,2.19,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-hydroxy-3,5-dinitrophenylazo)-6-(3-sulfophenylazo)-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,Picramine M,serjeant,,A,, -serjeant6423,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,"InChI=1S/C22H14N6O16S3/c29-20-13(7-11(27(32)33)8-14(20)28(34)35)24-26-19-16(47(42,43)44)5-9-4-15(46(39,40)41)18(21(30)17(9)22(19)31)25-23-10-2-1-3-12(6-10)45(36,37)38/h1-8,29-31H,(H,36,37,38)(H,39,40,41)(H,42,43,44)",pKa2,8.9,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-hydroxy-3,5-dinitrophenylazo)-6-(3-sulfophenylazo)-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,Picramine M,serjeant,,A,, -serjeant6424,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4)c(O)c3c2O)cc1,"InChI=1S/C22H15N5O10S2/c28-21-18-12(10-16(38(32,33)34)19(21)25-23-13-4-2-1-3-5-13)11-17(39(35,36)37)20(22(18)29)26-24-14-6-8-15(9-7-14)27(30)31/h1-11,28-29H,(H,32,33,34)(H,35,36,37)",pK(OH),8.89,not_stated,,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-6-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6424,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4)c(O)c3c2O)cc1,"InChI=1S/C22H15N5O10S2/c28-21-18-12(10-16(38(32,33)34)19(21)25-23-13-4-2-1-3-5-13)11-17(39(35,36)37)20(22(18)29)26-24-14-6-8-15(9-7-14)27(30)31/h1-11,28-29H,(H,32,33,34)(H,35,36,37)",pK(OH),13.67,not_stated,,O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-6-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6425,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1,"InChI=1S/C22H15N5O13S3/c28-21-18-11(9-16(42(35,36)37)19(21)25-23-12-1-5-14(6-2-12)27(30)31)10-17(43(38,39)40)20(22(18)29)26-24-13-3-7-15(8-4-13)41(32,33)34/h1-10,28-29H,(H,32,33,34)(H,35,36,37)(H,38,39,40)",pKa3(OH),8.5,not_stated,"C=0.00002, mixed constant",O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-6-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6425,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1,"InChI=1S/C22H15N5O13S3/c28-21-18-11(9-16(42(35,36)37)19(21)25-23-12-1-5-14(6-2-12)27(30)31)10-17(43(38,39)40)20(22(18)29)26-24-13-3-7-15(8-4-13)41(32,33)34/h1-10,28-29H,(H,32,33,34)(H,35,36,37)(H,38,39,40)",pKa3,8.5,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-6-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,"InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)",pKaH1,-1.1,not_stated,Ho scale,O6,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,"InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)",pKaH2,-1.1,not_stated,Ho scale,O6,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, -serjeant6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,"InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)",pKa1,0.58,not_stated,concentration constants,E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,"InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)",pKa2,0.81,not_stated,concentration constants,E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,"InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)",pKa3,8.76,not_stated,"I=, concentration constant",E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,"InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)",pKa4,14.5,not_stated,concentration constant,O7,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,"InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)",pKa3,8.94,not_stated,concentration constant,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,"InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)",pKa4,14.34,not_stated,concentration constant,O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,"InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)",pKa3,9.1,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6427,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccc(O)cc3)c(O)c2c(O)c1N=Nc1ccccc1,"InChI=1S/C22H16N4O9S2/c27-15-8-6-14(7-9-15)24-26-20-17(37(33,34)35)11-12-10-16(36(30,31)32)19(21(28)18(12)22(20)29)25-23-13-4-2-1-3-5-13/h1-11,27-29H,(H,30,31,32)(H,33,34,35)",pK(OH),10.32,not_stated,,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-hydroxyphenylazo)-6-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6428,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccc(O)cc3)c(O)c2c(O)c1N=Nc1ccc(O)cc1,"InChI=1S/C22H16N4O10S2/c27-14-5-1-12(2-6-14)23-25-19-16(37(31,32)33)9-11-10-17(38(34,35)36)20(22(30)18(11)21(19)29)26-24-13-3-7-15(28)8-4-13/h1-10,27-30H,(H,31,32,33)(H,34,35,36)",pK(naphthalene-OH),10.35,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"2,7-Naphthalenedisulfonic-acid, 3,6-bis(4-hydroxyphenylazo)-4,5-dihydroxy-",['manual_no_smiles'],1,,serjeant,,other,, -serjeant6428,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccc(O)cc3)c(O)c2c(O)c1N=Nc1ccc(O)cc1,"InChI=1S/C22H16N4O10S2/c27-14-5-1-12(2-6-14)23-25-19-16(37(31,32)33)9-11-10-17(38(34,35)36)20(22(30)18(11)21(19)29)26-24-13-3-7-15(28)8-4-13/h1-10,27-30H,(H,31,32,33)(H,34,35,36)",pK(naphthalene-OH),10.42,,Conditions not stated,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic-acid, 3,6-bis(4-hydroxyphenylazo)-4,5-dihydroxy-",['manual_no_smiles'],1,,serjeant,,other,, -serjeant6429,O=S(=O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c1O,"InChI=1S/C22H16N4O11S3/c27-21-18-12(10-16(39(32,33)34)19(21)25-23-13-6-2-1-3-7-13)11-17(40(35,36)37)20(22(18)28)26-24-14-8-4-5-9-15(14)38(29,30)31/h1-11,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)",pK(OH),9.94,not_stated,,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic-acid, 4,5-dihydroxy-3-phenylazo-6-(2-sulfophenylazo)-",['manual_no_smiles'],1,,serjeant,,other,, -serjeant6429,O=S(=O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c1O,"InChI=1S/C22H16N4O11S3/c27-21-18-12(10-16(39(32,33)34)19(21)25-23-13-6-2-1-3-7-13)11-17(40(35,36)37)20(22(18)28)26-24-14-8-4-5-9-15(14)38(29,30)31/h1-11,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)",pK(OH),14.72,not_stated,,O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic-acid, 4,5-dihydroxy-3-phenylazo-6-(2-sulfophenylazo)-",['manual_no_smiles'],1,,serjeant,,other,, -serjeant6430,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4)c(O)c3c2O)cc1,"InChI=1S/C22H16N4O11S3/c27-21-18-12(10-16(39(32,33)34)19(21)25-23-13-4-2-1-3-5-13)11-17(40(35,36)37)20(22(18)28)26-24-14-6-8-15(9-7-14)38(29,30)31/h1-11,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)",pK(OH),9.6,not_stated,,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-phenylazo-6-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6430,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4)c(O)c3c2O)cc1,"InChI=1S/C22H16N4O11S3/c27-21-18-12(10-16(39(32,33)34)19(21)25-23-13-4-2-1-3-5-13)11-17(40(35,36)37)20(22(18)28)26-24-14-6-8-15(9-7-14)38(29,30)31/h1-11,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)",pK(OH),14.17,not_stated,,O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-phenylazo-6-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6433,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1,"InChI=1S/C22H16N4O14S4/c27-21-18-11(9-16(43(35,36)37)19(21)25-23-12-1-5-14(6-2-12)41(29,30)31)10-17(44(38,39)40)20(22(18)28)26-24-13-3-7-15(8-4-13)42(32,33)34/h1-10,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)",pK(OH),9.5,not_stated,"C=0.00002, mixed constant",O5,Uncertain,P34,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6433,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1,"InChI=1S/C22H16N4O14S4/c27-21-18-11(9-16(43(35,36)37)19(21)25-23-12-1-5-14(6-2-12)41(29,30)31)10-17(44(38,39)40)20(22(18)28)26-24-13-3-7-15(8-4-13)42(32,33)34/h1-10,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)",pK(OH),13.95,not_stated,"C=0.00002, mixed constant",O7,Uncertain,P34,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6433,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1,"InChI=1S/C22H16N4O14S4/c27-21-18-11(9-16(43(35,36)37)19(21)25-23-12-1-5-14(6-2-12)41(29,30)31)10-17(44(38,39)40)20(22(18)28)26-24-13-3-7-15(8-4-13)42(32,33)34/h1-10,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)",pK(OH),9.5,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6434,O=C(C(=S)N(CCCCCO)CCCCCO)N(CCCCCO)CCCCCO,"InChI=1S/C22H44N2O5S/c25-17-9-1-5-13-23(14-6-2-10-18-26)21(29)22(30)24(15-7-3-11-19-27)16-8-4-12-20-28/h25-28H,1-20H2",pKa1,12.19,25,"I=0.1 (KCl), mixed constant","O5, R4",Approximate,C13,," Values for I=0.02,0.05,0.25,0.50,1.0 are also given","6,9-Diazatetradecan-7-one, 6,9-bis(5-hydroxypentyl)-1,14 dihydroxy-8-thioxo-","['chemaxon_name1', 'manual_only_one']",2,"Monothiooxamide, NNN'N'-tetrakis-(5-hydroxypentyl)",serjeant,,A,, -serjeant6434,O=C(C(=S)N(CCCCCO)CCCCCO)N(CCCCCO)CCCCCO,"InChI=1S/C22H44N2O5S/c25-17-9-1-5-13-23(14-6-2-10-18-26)21(29)22(30)24(15-7-3-11-19-27)16-8-4-12-20-28/h25-28H,1-20H2",pKa1,12.04,25,"I=0.1 (KCl), mixed constant","O5, R4",Approximate,C13,," Values for I=0.02,0.05,0.25,0.50,1.0 are also given","6,9-Diazatetradecan-7-one, 6,9-bis(5-hydroxypentyl)-1,14 dihydroxy-8-thioxo-","['chemaxon_name1', 'manual_only_one']",2,"Monothiooxamide, NNN'N'-tetrakis-(5-hydroxypentyl)",serjeant,,A,25 (assumed), -serjeant6436,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)(O)O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,"InChI=1S/C22H15AsN6O16S2/c30-20-13(7-10(28(36)37)8-14(20)29(38)39)25-27-19-16(47(43,44)45)6-9-5-15(46(40,41)42)18(21(31)17(9)22(19)32)26-24-12-4-2-1-3-11(12)23(33,34)35/h1-8,30-32H,(H2,33,34,35)(H,40,41,42)(H,43,44,45)",pKa1,2.02,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-6-(2-hydroxy-3,5-dinitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,Picramine arsenazo,serjeant,,A,, -serjeant6436,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)(O)O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,"InChI=1S/C22H15AsN6O16S2/c30-20-13(7-10(28(36)37)8-14(20)29(38)39)25-27-19-16(47(43,44)45)6-9-5-15(46(40,41)42)18(21(31)17(9)22(19)32)26-24-12-4-2-1-3-11(12)23(33,34)35/h1-8,30-32H,(H2,33,34,35)(H,40,41,42)(H,43,44,45)",pKa2,12,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-6-(2-hydroxy-3,5-dinitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,Picramine arsenazo,serjeant,,A,, -serjeant6439,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,"InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)",pKa1,-2.7,not_stated,Ho scale,O6,Uncertain,B160,," Concentration constants. -Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Arsenoazo III,serjeant,,A,, -serjeant6439,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,"InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)",pKa2,-2.7,not_stated,Ho scale,O6,Uncertain,B160,," Concentration constants. -Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Arsenoazo III,serjeant,,A,, -serjeant6439,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,"InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)",pKa3,0.6,not_stated,Ho scale,E3bg,Uncertain,B160,," Concentration constants. -Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Arsenoazo III,serjeant,,A,, -serjeant6439,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,"InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)",pKa4,0.8,not_stated,Ho scale,E3bg,Uncertain,B160,," Concentration constants. -Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Arsenoazo III,serjeant,,A,, -serjeant6439,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,"InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)",pKa5,1.6,not_stated,Ho scale,E3bg,Uncertain,B160,," Concentration constants. -Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Arsenoazo III,serjeant,,A,, -serjeant6439,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,"InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)",pKa6,3.4,not_stated,Ho scale,E3bg,Uncertain,B160,," Concentration constants. -Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Arsenoazo III,serjeant,,A,, -serjeant6441,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,"InChI=1S/C22H17ClN4O14P2S2/c23-11-5-6-13(15(9-11)43(33,34)35)25-27-20-17(45(39,40)41)8-10-7-16(44(36,37)38)19(21(28)18(10)22(20)29)26-24-12-3-1-2-4-14(12)42(30,31)32/h1-9,28-29H,(H2,30,31,32)(H2,33,34,35)(H,36,37,38)(H,39,40,41)",pKa1,-2,25,I=0.2(KNO3),O6,Uncertain,B165,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-6-(2-phosphonophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6441,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,"InChI=1S/C22H17ClN4O14P2S2/c23-11-5-6-13(15(9-11)43(33,34)35)25-27-20-17(45(39,40)41)8-10-7-16(44(36,37)38)19(21(28)18(10)22(20)29)26-24-12-3-1-2-4-14(12)42(30,31)32/h1-9,28-29H,(H2,30,31,32)(H2,33,34,35)(H,36,37,38)(H,39,40,41)",pKa2,-0.4,25,I=0.2(KNO3),O6,Uncertain,B165,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-6-(2-phosphonophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6441,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,"InChI=1S/C22H17ClN4O14P2S2/c23-11-5-6-13(15(9-11)43(33,34)35)25-27-20-17(45(39,40)41)8-10-7-16(44(36,37)38)19(21(28)18(10)22(20)29)26-24-12-3-1-2-4-14(12)42(30,31)32/h1-9,28-29H,(H2,30,31,32)(H2,33,34,35)(H,36,37,38)(H,39,40,41)",pKa3,0.3,25,I=0.2(KNO3),O6,Uncertain,B165,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-6-(2-phosphonophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6441,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,"InChI=1S/C22H17ClN4O14P2S2/c23-11-5-6-13(15(9-11)43(33,34)35)25-27-20-17(45(39,40)41)8-10-7-16(44(36,37)38)19(21(28)18(10)22(20)29)26-24-12-3-1-2-4-14(12)42(30,31)32/h1-9,28-29H,(H2,30,31,32)(H2,33,34,35)(H,36,37,38)(H,39,40,41)",pKa4,0.6,25,I=0.2(KNO3),O6,Uncertain,B165,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-6-(2-phosphonophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6443,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1,"InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H",pKa1,2.3,,,O,,T68,,,"1,3-Indandione, 2-(α-(4-chlorophenyl)-α-phenyl)acetyl-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant6444,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(F)cc1,"InChI=1S/C23H15FO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H",pKa1,2,,,O,,T68,,,"1,3-Indandione, 2-(α-(4-fluorophenyl)-α-phenyl)acetyl-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant6445,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O,"InChI=1S/C23H15Cl3O6/c1-9-5-11(7-13(20(9)27)22(29)30)17(18-15(24)3-4-16(25)19(18)26)12-6-10(2)21(28)14(8-12)23(31)32/h3-8,27H,1-2H3,(H,29,30)(H,31,32)",pKa2,3.1,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(2,3,6-trichlorophenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,Radiochrome blue B,serjeant,,A,, -serjeant6445,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O,"InChI=1S/C23H15Cl3O6/c1-9-5-11(7-13(20(9)27)22(29)30)17(18-15(24)3-4-16(25)19(18)26)12-6-10(2)21(28)14(8-12)23(31)32/h3-8,27H,1-2H3,(H,29,30)(H,31,32)",pKa3,5,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(2,3,6-trichlorophenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,Radiochrome blue B,serjeant,,A,, -serjeant6445,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O,"InChI=1S/C23H15Cl3O6/c1-9-5-11(7-13(20(9)27)22(29)30)17(18-15(24)3-4-16(25)19(18)26)12-6-10(2)21(28)14(8-12)23(31)32/h3-8,27H,1-2H3,(H,29,30)(H,31,32)",pKa4,12.4,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(2,3,6-trichlorophenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,Radiochrome blue B,serjeant,,A,, -serjeant6447,O=C(Cc1ccccc1)C1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,"InChI=1S/C23H18N2O4/c26-19-13-11-18(12-14-19)25-23(29)21(20(27)15-16-7-3-1-4-8-16)22(28)24(25)17-9-5-2-6-10-17/h1-14,21,26H,15H2",pKa1,2,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 1-(4-hydroxyphenyl)-2-phenyl-4-phenylacetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6448,Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O,"InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)",pKa2,1.83,not_stated,"C=0.00004, I=0.2(KNO3), mixed constant",O5,Uncertain,S126,,,"3,3'-(3H-2,1-Benzoxathiol-3-ylidene)bis(6-hydroxy-5-methylbenzoic acid), S,S-dioxide-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant6448,Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O,"InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)",pKa3,5.74,not_stated,"C=0.00004, I=0.2(KNO3), mixed constant",O5,Uncertain,S126,,,"3,3'-(3H-2,1-Benzoxathiol-3-ylidene)bis(6-hydroxy-5-methylbenzoic acid), S,S-dioxide-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant6448,Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O,"InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)",pKa4,11.83,not_stated,"C=0.00004, I=0.2(KNO3), mixed constant",O5,Uncertain,S126,,,"3,3'-(3H-2,1-Benzoxathiol-3-ylidene)bis(6-hydroxy-5-methylbenzoic acid), S,S-dioxide-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant6448,Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O,"InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)",pKa2,2.23,,I=0.1(NaClO4),O5,Uncertain,S94,,,"3,3'-(3H-2,1-Benzoxathiol-3-ylidene)bis(6-hydroxy-5-methylbenzoic acid), S,S-dioxide-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant6448,Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O,"InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)",pKa3,5.47,,I=0.1(NaClO4),O5,Uncertain,S94,,,"3,3'-(3H-2,1-Benzoxathiol-3-ylidene)bis(6-hydroxy-5-methylbenzoic acid), S,S-dioxide-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant6448,Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O,"InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)",pKa4,11.85,,I=0.1(NaClO4),O5,Uncertain,S94,,,"3,3'-(3H-2,1-Benzoxathiol-3-ylidene)bis(6-hydroxy-5-methylbenzoic acid), S,S-dioxide-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant6450,COC(=O)[C-](C(=O)OC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1,"InChI=1S/C23H21O4P/c1-26-22(24)21(23(25)27-2)28(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,1-2H3",pKa1,1.96,not_stated,2% ethanol,O5,Uncertain,N31,, Value in mixed solvents is also given,Bis(methoxycarbonyl)(triphenylphosphinio)methanide,['manual_no_smiles'],1,,serjeant,,A,,2% ethanol -serjeant6452,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O,"InChI=1S/C23H14N6O15S2/c30-20-13(7-10(28(35)36)8-14(20)29(37)38)25-27-19-16(46(42,43)44)6-9-5-15(45(39,40)41)18(21(31)17(9)22(19)32)26-24-12-4-2-1-3-11(12)23(33)34/h1-8,30-32H,(H,33,34)(H,39,40,41)(H,42,43,44)",pKa1,2.79,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-hydroxy-3,5-dinitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,Picramine K,serjeant,,A,, -serjeant6452,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O,"InChI=1S/C23H14N6O15S2/c30-20-13(7-10(28(35)36)8-14(20)29(37)38)25-27-19-16(46(42,43)44)6-9-5-15(45(39,40)41)18(21(31)17(9)22(19)32)26-24-12-4-2-1-3-11(12)23(33)34/h1-8,30-32H,(H,33,34)(H,39,40,41)(H,42,43,44)",pKa2,8.8,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-hydroxy-3,5-dinitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,Picramine K,serjeant,,A,, -serjeant6453,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[N+](=O)[O-])c(O)c2c1O,"InChI=1S/C23H15N5O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)26-24-13-6-2-1-5-12(13)23(31)32)10-17(42(38,39)40)20(22(18)30)27-25-14-7-3-4-8-15(14)28(33)34/h1-10,29-30H,(H,31,32)(H,35,36,37)(H,38,39,40)",pK(OH),11.03,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6453,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[N+](=O)[O-])c(O)c2c1O,"InChI=1S/C23H15N5O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)26-24-13-6-2-1-5-12(13)23(31)32)10-17(42(38,39)40)20(22(18)30)27-25-14-7-3-4-8-15(14)28(33)34/h1-10,29-30H,(H,31,32)(H,35,36,37)(H,38,39,40)",pK(OH),14.54,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6454,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[N+](=O)[O-])c(O)c2c1O,"InChI=1S/C23H15N5O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)26-24-13-6-2-1-5-12(13)23(31)32)10-17(42(38,39)40)20(22(18)30)27-25-14-7-3-4-8-15(14)28(33)34/h1-10,29-30H,(H,31,32)(H,35,36,37)(H,38,39,40)",pK(OH),9.8,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6454,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[N+](=O)[O-])c(O)c2c1O,"InChI=1S/C23H15N5O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)26-24-13-6-2-1-5-12(13)23(31)32)10-17(42(38,39)40)20(22(18)30)27-25-14-7-3-4-8-15(14)28(33)34/h1-10,29-30H,(H,31,32)(H,35,36,37)(H,38,39,40)",pK(OH),14.38,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6455,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc([N+](=O)[O-])cc3)c(O)c2c1O,"InChI=1S/C23H15N5O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)26-24-12-5-7-13(8-6-12)28(33)34)10-17(42(38,39)40)20(22(18)30)27-25-15-4-2-1-3-14(15)23(31)32/h1-10,29-30H,(H,31,32)(H,35,36,37)(H,38,39,40)",pK(OH),9.91,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6455,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc([N+](=O)[O-])cc3)c(O)c2c1O,"InChI=1S/C23H15N5O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)26-24-12-5-7-13(8-6-12)28(33)34)10-17(42(38,39)40)20(22(18)30)27-25-15-4-2-1-3-14(15)23(31)32/h1-10,29-30H,(H,31,32)(H,35,36,37)(H,38,39,40)",pK(OH),14.25,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6455,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc([N+](=O)[O-])cc3)c(O)c2c1O,"InChI=1S/C23H15N5O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)26-24-12-5-7-13(8-6-12)28(33)34)10-17(42(38,39)40)20(22(18)30)27-25-15-4-2-1-3-14(15)23(31)32/h1-10,29-30H,(H,31,32)(H,35,36,37)(H,38,39,40)",pK(OH),10.45,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6456,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,"InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)",pKa1,<0,20,I=0.1 (KCl),O5,Approximate,L4,, Other values in M43 and M129,"1,4-Cyclohexadiene-1-carboxylic acid, 3-((3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichloro-3-sulfophenyl)methylene)-5-methyl-6-oxo-",['manual_inconsistent'],1,Chromazurol S,serjeant,,A,, -serjeant6456,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,"InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)",pKa2,2.55,20,I=0.1 (KCl),O5,Approximate,L4,, Other values in M43 and M129,"1,4-Cyclohexadiene-1-carboxylic acid, 3-((3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichloro-3-sulfophenyl)methylene)-5-methyl-6-oxo-",['manual_inconsistent'],1,Chromazurol S,serjeant,,A,, -serjeant6456,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,"InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)",pKa3,4.71,20,I=0.1 (KCl),O5,Approximate,L4,, Other values in M43 and M129,"1,4-Cyclohexadiene-1-carboxylic acid, 3-((3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichloro-3-sulfophenyl)methylene)-5-methyl-6-oxo-",['manual_inconsistent'],1,Chromazurol S,serjeant,,A,, -serjeant6456,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,"InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)",pKa4,11.81,20,I=0.1 (KCl),O5,Approximate,L4,, Other values in M43 and M129,"1,4-Cyclohexadiene-1-carboxylic acid, 3-((3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichloro-3-sulfophenyl)methylene)-5-methyl-6-oxo-",['manual_inconsistent'],1,Chromazurol S,serjeant,,A,, -serjeant6456,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,"InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)",pKa2,2.25,25,I=0.1(NaClO4),O5,Uncertain,B5,, Other values in M43 and M129,"1,4-Cyclohexadiene-1-carboxylic acid, 3-((3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichloro-3-sulfophenyl)methylene)-5-methyl-6-oxo-",['manual_inconsistent'],1,Chromazurol S,serjeant,,A,, -serjeant6456,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,"InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)",pKa3,4.88,25,I=0.1(NaClO4),O5,Uncertain,B5,, Other values in M43 and M129,"1,4-Cyclohexadiene-1-carboxylic acid, 3-((3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichloro-3-sulfophenyl)methylene)-5-methyl-6-oxo-",['manual_inconsistent'],1,Chromazurol S,serjeant,,A,, -serjeant6456,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,"InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)",pKa4,11.75,25,I=0.1(NaClO4),O5,Uncertain,B5,, Other values in M43 and M129,"1,4-Cyclohexadiene-1-carboxylic acid, 3-((3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichloro-3-sulfophenyl)methylene)-5-methyl-6-oxo-",['manual_inconsistent'],1,Chromazurol S,serjeant,,A,, -serjeant6457,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c1O,"InChI=1S/C23H16N4O10S2/c28-21-18-12(10-16(38(32,33)34)19(21)26-24-13-6-2-1-3-7-13)11-17(39(35,36)37)20(22(18)29)27-25-15-9-5-4-8-14(15)23(30)31/h1-11,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)",pK(OH),10.3,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"2-(1,8-dihydroxy-7-phenylazo-3,6-disulfonaphth-2-ylazo)- Benzoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6457,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c1O,"InChI=1S/C23H16N4O10S2/c28-21-18-12(10-16(38(32,33)34)19(21)26-24-13-6-2-1-3-7-13)11-17(39(35,36)37)20(22(18)29)27-25-15-9-5-4-8-14(15)23(30)31/h1-11,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)",pK(OH),10.19,,Conditions not stated,O5,Uncertain,P37,,,"2-(1,8-dihydroxy-7-phenylazo-3,6-disulfonaphth-2-ylazo)- Benzoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6457,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c1O,"InChI=1S/C23H16N4O10S2/c28-21-18-12(10-16(38(32,33)34)19(21)26-24-13-6-2-1-3-7-13)11-17(39(35,36)37)20(22(18)29)27-25-15-9-5-4-8-14(15)23(30)31/h1-11,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)",pK(OH),15.15,,Conditions not stated,O7,Uncertain,P37,,,"2-(1,8-dihydroxy-7-phenylazo-3,6-disulfonaphth-2-ylazo)- Benzoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6458,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cccc(S(=O)(=O)O)c3)c(O)c2c1O,"InChI=1S/C23H16N4O13S3/c28-21-18-11(8-16(42(35,36)37)19(21)26-24-12-4-3-5-13(10-12)41(32,33)34)9-17(43(38,39)40)20(22(18)29)27-25-15-7-2-1-6-14(15)23(30)31/h1-10,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)",pK(OH),10.43,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(3-sulfophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6458,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cccc(S(=O)(=O)O)c3)c(O)c2c1O,"InChI=1S/C23H16N4O13S3/c28-21-18-11(8-16(42(35,36)37)19(21)26-24-12-4-3-5-13(10-12)41(32,33)34)9-17(43(38,39)40)20(22(18)29)27-25-15-7-2-1-6-14(15)23(30)31/h1-10,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)",pK(OH),14.33,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(3-sulfophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6458,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cccc(S(=O)(=O)O)c3)c(O)c2c1O,"InChI=1S/C23H16N4O13S3/c28-21-18-11(8-16(42(35,36)37)19(21)26-24-12-4-3-5-13(10-12)41(32,33)34)9-17(43(38,39)40)20(22(18)29)27-25-15-7-2-1-6-14(15)23(30)31/h1-10,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)",pK(OH),10.45,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"benzoic acid, 2-[1,8-dihydroxy-7-(3-sulfophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6459,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(S(=O)(=O)O)cc3)c(O)c2c1O,"InChI=1S/C23H16N4O13S3/c28-21-18-11(9-16(42(35,36)37)19(21)26-24-12-5-7-13(8-6-12)41(32,33)34)10-17(43(38,39)40)20(22(18)29)27-25-15-4-2-1-3-14(15)23(30)31/h1-10,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)",pK(OH),10.55,,Conditions not stated,O5,Uncertain,P37,,,"2-[1,8-dihydroxy-7-(4-sulfophenylazo)-3,6-disulfonaphth-2-ylazo]- Benzoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6459,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(S(=O)(=O)O)cc3)c(O)c2c1O,"InChI=1S/C23H16N4O13S3/c28-21-18-11(9-16(42(35,36)37)19(21)26-24-12-5-7-13(8-6-12)41(32,33)34)10-17(43(38,39)40)20(22(18)29)27-25-15-4-2-1-3-14(15)23(30)31/h1-10,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)",pK(OH),14.36,,Conditions not stated,O7,Uncertain,P37,,,"2-[1,8-dihydroxy-7-(4-sulfophenylazo)-3,6-disulfonaphth-2-ylazo]- Benzoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6460,O=C1C(CCSc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,"InChI=1S/C23H20N2O2S/c26-22-21(16-17-28-20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2",pKa1,3.9,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 1,2-diphenyl-4-[2-(phenylthio)ethyl]-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant6461,O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,"InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2",pKa1,2.8,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, -serjeant6463,Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,"InChI=1S/C23H17ClN4O5S/c1-13-10-19(27-28-23-16-5-3-2-4-14(16)6-9-20(23)29)21(30)12-18(13)26-25-15-7-8-17(24)22(11-15)34(31,32)33/h2-12,29-30H,1H3,(H,31,32,33)",pKa1,3.05,not_stated,(Solochrome Green V is the sodium salt) C=0.001,E3bg,Uncertain,A51,,,"benzenesulfonic acid, 2-chloro-5-(3-hydroxy-6-methyl-4-(2-hydroxy-1-naphthylazo))phenylazo-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant6463,Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,"InChI=1S/C23H17ClN4O5S/c1-13-10-19(27-28-23-16-5-3-2-4-14(16)6-9-20(23)29)21(30)12-18(13)26-25-15-7-8-17(24)22(11-15)34(31,32)33/h2-12,29-30H,1H3,(H,31,32,33)",pKa2(3-OH),9.3,not_stated,(Solochrome Green V is the sodium salt) C=0.001,E3bg,Uncertain,A51,,,"benzenesulfonic acid, 2-chloro-5-(3-hydroxy-6-methyl-4-(2-hydroxy-1-naphthylazo))phenylazo-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant6463,Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,"InChI=1S/C23H17ClN4O5S/c1-13-10-19(27-28-23-16-5-3-2-4-14(16)6-9-20(23)29)21(30)12-18(13)26-25-15-7-8-17(24)22(11-15)34(31,32)33/h2-12,29-30H,1H3,(H,31,32,33)",pKa3(2-OH),10.12,not_stated,(Solochrome Green V is the sodium salt) C=0.001,E3bg,Uncertain,A51,,,"benzenesulfonic acid, 2-chloro-5-(3-hydroxy-6-methyl-4-(2-hydroxy-1-naphthylazo))phenylazo-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant6465,Cc1ccc(C(C(=O)C2C(=O)c3ccccc3C2=O)c2ccccc2)cc1,"InChI=1S/C24H18O3/c1-15-11-13-17(14-12-15)20(16-7-3-2-4-8-16)24(27)21-22(25)18-9-5-6-10-19(18)23(21)26/h2-14,20-21H,1H3",pKa1,2.58,,,O,,T68,,,"1,3-Indandione, 2-(α-phenyl-α-(p-tolyl))acetyl-",['manual_no_smiles'],1,,serjeant,,A,, -serjeant6466,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1",pKa1,5.15,20,C=0.001 to 0.005 (Micelle formation above C=0.005),E3bg,Uncertain,E12,,,Desoxycholic acid,"['cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant6467,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1",pKa1,4.98,20,C=0.003 to 0.014 (Micelle formation above C=0.014),E3bg,Uncertain,E12,,,Cholic acid,"['cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, -serjeant6475,Cc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3C(=O)O)c(O)c2c1O,"InChI=1S/C24H18N4O10S2/c1-12-6-2-4-8-15(12)25-27-20-17(39(33,34)35)10-13-11-18(40(36,37)38)21(23(30)19(13)22(20)29)28-26-16-9-5-3-7-14(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)",pK(OH),11.17,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6475,Cc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3C(=O)O)c(O)c2c1O,"InChI=1S/C24H18N4O10S2/c1-12-6-2-4-8-15(12)25-27-20-17(39(33,34)35)10-13-11-18(40(36,37)38)21(23(30)19(13)22(20)29)28-26-16-9-5-3-7-14(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)",pK(OH),14.91,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6476,Cc1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)c1,"InChI=1S/C24H18N4O10S2/c1-12-5-4-6-14(9-12)25-27-20-17(39(33,34)35)10-13-11-18(40(36,37)38)21(23(30)19(13)22(20)29)28-26-16-8-3-2-7-15(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)",pK(OH),10.33,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(3-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6476,Cc1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)c1,"InChI=1S/C24H18N4O10S2/c1-12-5-4-6-14(9-12)25-27-20-17(39(33,34)35)10-13-11-18(40(36,37)38)21(23(30)19(13)22(20)29)28-26-16-8-3-2-7-15(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)",pK(OH),14.82,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(3-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6477,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)cc1,"InChI=1S/C24H18N4O10S2/c1-12-6-8-14(9-7-12)25-27-20-17(39(33,34)35)10-13-11-18(40(36,37)38)21(23(30)19(13)22(20)29)28-26-16-5-3-2-4-15(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)",pK(OH),10.34,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6477,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)cc1,"InChI=1S/C24H18N4O10S2/c1-12-6-8-14(9-7-12)25-27-20-17(39(33,34)35)10-13-11-18(40(36,37)38)21(23(30)19(13)22(20)29)28-26-16-5-3-2-4-15(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)",pK(OH),14.67,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6478,COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)cc1,"InChI=1S/C24H18N4O11S2/c1-39-14-8-6-13(7-9-14)25-27-20-17(40(33,34)35)10-12-11-18(41(36,37)38)21(23(30)19(12)22(20)29)28-26-16-5-3-2-4-15(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)",pK(OH),10.47,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-methoxyphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6478,COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)cc1,"InChI=1S/C24H18N4O11S2/c1-39-14-8-6-13(7-9-14)25-27-20-17(40(33,34)35)10-12-11-18(41(36,37)38)21(23(30)19(12)22(20)29)28-26-16-5-3-2-4-15(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)",pK(OH),14.93,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-methoxyphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6479,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4)c(O)c3c2O)cc1,"InChI=1S/C24H20N4O8S2/c1-13-3-7-16(8-4-13)25-27-21-18(37(31,32)33)11-15-12-19(38(34,35)36)22(24(30)20(15)23(21)29)28-26-17-9-5-14(2)6-10-17/h3-12,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)",pK(OH),9.15,,Conditions not stated,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(p-tolylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6479,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4)c(O)c3c2O)cc1,"InChI=1S/C24H20N4O8S2/c1-13-3-7-16(8-4-13)25-27-21-18(37(31,32)33)11-15-12-19(38(34,35)36)22(24(30)20(15)23(21)29)28-26-17-9-5-14(2)6-10-17/h3-12,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)",pK(OH),14.34,,Conditions not stated,O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(p-tolylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6479,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4)c(O)c3c2O)cc1,"InChI=1S/C24H20N4O8S2/c1-13-3-7-16(8-4-13)25-27-21-18(37(31,32)33)11-15-12-19(38(34,35)36)22(24(30)20(15)23(21)29)28-26-17-9-5-14(2)6-10-17/h3-12,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)",pK(OH),9.15,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(p-tolylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6480,COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(OC)cc4)c(O)c3c2O)cc1,"InChI=1S/C24H20N4O10S2/c1-37-16-7-3-14(4-8-16)25-27-21-18(39(31,32)33)11-13-12-19(40(34,35)36)22(24(30)20(13)23(21)29)28-26-15-5-9-17(38-2)10-6-15/h3-12,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)",pK(OH),9.44,,Conditions not stated,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methoxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6480,COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(OC)cc4)c(O)c3c2O)cc1,"InChI=1S/C24H20N4O10S2/c1-37-16-7-3-14(4-8-16)25-27-21-18(39(31,32)33)11-13-12-19(40(34,35)36)22(24(30)20(13)23(21)29)28-26-15-5-9-17(38-2)10-6-15/h3-12,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)",pK(OH),14.55,,Conditions not stated,O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methoxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, -serjeant6481,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,"InChI=1S/C24H20N4O14S4/c1-11-3-5-14(16(7-11)43(31,32)33)25-27-21-18(45(37,38)39)9-13-10-19(46(40,41)42)22(24(30)20(13)23(21)29)28-26-15-6-4-12(2)8-17(15)44(34,35)36/h3-10,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)",pKa1,-0.5,not_stated,Ho scale,O6,Uncertain,B160,, Concentration constants,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6481,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,"InChI=1S/C24H20N4O14S4/c1-11-3-5-14(16(7-11)43(31,32)33)25-27-21-18(45(37,38)39)9-13-10-19(46(40,41)42)22(24(30)20(13)23(21)29)28-26-15-6-4-12(2)8-17(15)44(34,35)36/h3-10,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)",pKa2,-0.5,not_stated,Ho scale,O6,Uncertain,B160,, Concentration constants,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6481,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,"InChI=1S/C24H20N4O14S4/c1-11-3-5-14(16(7-11)43(31,32)33)25-27-21-18(45(37,38)39)9-13-10-19(46(40,41)42)22(24(30)20(13)23(21)29)28-26-15-6-4-12(2)8-17(15)44(34,35)36/h3-10,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)",pKa3,0.6,not_stated,Ho scale,E3bg,Uncertain,B160,, Concentration constants,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6481,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,"InChI=1S/C24H20N4O14S4/c1-11-3-5-14(16(7-11)43(31,32)33)25-27-21-18(45(37,38)39)9-13-10-19(46(40,41)42)22(24(30)20(13)23(21)29)28-26-15-6-4-12(2)8-17(15)44(34,35)36/h3-10,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)",pKa4,0.8,not_stated,Ho scale,E3bg,Uncertain,B160,, Concentration constants,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6481,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,"InChI=1S/C24H20N4O14S4/c1-11-3-5-14(16(7-11)43(31,32)33)25-27-21-18(45(37,38)39)9-13-10-19(46(40,41)42)22(24(30)20(13)23(21)29)28-26-15-6-4-12(2)8-17(15)44(34,35)36/h3-10,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)",pKa5,2.5,not_stated,Ho scale,E3bg,Uncertain,B160,, Concentration constants,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6481,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,"InChI=1S/C24H20N4O14S4/c1-11-3-5-14(16(7-11)43(31,32)33)25-27-21-18(45(37,38)39)9-13-10-19(46(40,41)42)22(24(30)20(13)23(21)29)28-26-15-6-4-12(2)8-17(15)44(34,35)36/h3-10,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)",pKa6,2.9,not_stated,Ho scale,E3bg,Uncertain,B160,, Concentration constants,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, -serjeant6484,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)O)C1=O,"InChI=1S/C25H20O9/c1-10-4-15(22(28)16(5-10)23(29)30)19(13-6-11(2)20(26)17(8-13)24(31)32)14-7-12(3)21(27)18(9-14)25(33)34/h4-9,26,28H,1-3H3,(H,29,30)(H,31,32)(H,33,34)",pKa2,3,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-2-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-5-methylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,Chromoxane violet B,serjeant,,A,, -serjeant6484,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)O)C1=O,"InChI=1S/C25H20O9/c1-10-4-15(22(28)16(5-10)23(29)30)19(13-6-11(2)20(26)17(8-13)24(31)32)14-7-12(3)21(27)18(9-14)25(33)34/h4-9,26,28H,1-3H3,(H,29,30)(H,31,32)(H,33,34)",pKa3,5.2,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-2-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-5-methylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,Chromoxane violet B,serjeant,,A,, -serjeant6484,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)O)C1=O,"InChI=1S/C25H20O9/c1-10-4-15(22(28)16(5-10)23(29)30)19(13-6-11(2)20(26)17(8-13)24(31)32)14-7-12(3)21(27)18(9-14)25(33)34/h4-9,26,28H,1-3H3,(H,29,30)(H,31,32)(H,33,34)",pKa4,12.7,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-2-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-5-methylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,Chromoxane violet B,serjeant,,A,, -serjeant6488,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O,"InChI=1S/C26H22O9/c1-10-7-18(27)20(26(34)35)13(4)19(10)21(14-5-11(2)22(28)16(8-14)24(30)31)15-6-12(3)23(29)17(9-15)25(32)33/h5-9,27-28H,1-4H3,(H,30,31)(H,32,33)(H,34,35)",pKa2,2.7,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-2,6-dimethylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,Chromoxane violet 5,serjeant,,A,, -serjeant6488,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O,"InChI=1S/C26H22O9/c1-10-7-18(27)20(26(34)35)13(4)19(10)21(14-5-11(2)22(28)16(8-14)24(30)31)15-6-12(3)23(29)17(9-15)25(32)33/h5-9,27-28H,1-4H3,(H,30,31)(H,32,33)(H,34,35)",pKa3,5.2,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-2,6-dimethylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,Chromoxane violet 5,serjeant,,A,, -serjeant6488,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O,"InChI=1S/C26H22O9/c1-10-7-18(27)20(26(34)35)13(4)19(10)21(14-5-11(2)22(28)16(8-14)24(30)31)15-6-12(3)23(29)17(9-15)25(32)33/h5-9,27-28H,1-4H3,(H,30,31)(H,32,33)(H,34,35)",pKa4,12.7,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-2,6-dimethylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,Chromoxane violet 5,serjeant,,A,, -serjeant6489,O=S(=O)(O)c1cc(N=Nc2c(O)ccc3ccccc23)c(O)c(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,"InChI=1S/C26H18N4O9S2/c31-22-9-5-14-3-1-2-4-18(14)24(22)29-27-20-12-17(41(37,38)39)13-21(26(20)33)28-30-25-19-8-7-16(40(34,35)36)11-15(19)6-10-23(25)32/h1-13,31-33H,(H,34,35,36)(H,37,38,39)",pKa3,5.79,14,I=0.1 (NaNO3),O5,Approximate,R44,,,"2-Naphthalenesulfonic acid, 6-hydroxy-5-[2-hydroxy-3-(2-hydroxynaphth-1-ylazo)-5-sulfophenylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,Alizarin acid black,serjeant,,A,, -serjeant6489,O=S(=O)(O)c1cc(N=Nc2c(O)ccc3ccccc23)c(O)c(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,"InChI=1S/C26H18N4O9S2/c31-22-9-5-14-3-1-2-4-18(14)24(22)29-27-20-12-17(41(37,38)39)13-21(26(20)33)28-30-25-19-8-7-16(40(34,35)36)11-15(19)6-10-23(25)32/h1-13,31-33H,(H,34,35,36)(H,37,38,39)",pKa4,12.8,14,I=0.1 (NaNO3),O5,Approximate,R44,,,"2-Naphthalenesulfonic acid, 6-hydroxy-5-[2-hydroxy-3-(2-hydroxynaphth-1-ylazo)-5-sulfophenylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,Alizarin acid black,serjeant,,A,, -serjeant6497,O=C1c2ccccc2C(=O)C1c1ccc(C2C(=O)c3ccccc3C2=O)c2ccccc12,"InChI=1S/C28H16O4/c29-25-19-9-3-4-10-20(19)26(30)23(25)17-13-14-18(16-8-2-1-7-15(16)17)24-27(31)21-11-5-6-12-22(21)28(24)32/h1-14,23-24H",pKa1,3.68,20,,O5,,S14,,,"2,2'-(1,4-Naphthalenediyl)bis(1,3-indandione)","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+0.5, -serjeant6499,O=C1c2ccccc2C(=O)C1c1ccc(-c2ccc(C3C(=O)c4ccccc4C3=O)cc2)cc1,"InChI=1S/C30H18O4/c31-27-21-5-1-2-6-22(21)28(32)25(27)19-13-9-17(10-14-19)18-11-15-20(16-12-18)26-29(33)23-7-3-4-8-24(23)30(26)34/h1-16,25-26H",pKa1,4.11,20,,O5,,S142,,,"2,2'-(4,4'-Biphenyldiyl)bis(1,3-indandione)","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+0.5, -serjeant6499,O=C1c2ccccc2C(=O)C1c1ccc(-c2ccc(C3C(=O)c4ccccc4C3=O)cc2)cc1,"InChI=1S/C30H18O4/c31-27-21-5-1-2-6-22(21)28(32)25(27)19-13-9-17(10-14-19)18-11-15-20(16-12-18)26-29(33)23-7-3-4-8-24(23)30(26)34/h1-16,25-26H",pKa2,4.54,20,,O5,,S142,,,"2,2'-(4,4'-Biphenyldiyl)bis(1,3-indandione)","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+0.5, -serjeant6505,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+],"InChI=1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4",pKaH4,3,not_stated,I=0.2(NaNO3),E3bg,Uncertain,T20,,,"3H-2,1-Benzoxathiol-3-ylidenebis[(6-hydroxy-5-isopropyl-2-methyl-m-phenylene)methylenenitrilo]tetraacetic acid, S,S-dioxide-","['cirpy_nickname1', 'chemaxon_nickname1']",2,Methylthymol blue,serjeant,,AH,, -serjeant6505,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+],"InChI=1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4",pKaH3,3.3,not_stated,I=0.2(NaNO3),E3bg,Uncertain,T20,,,"3H-2,1-Benzoxathiol-3-ylidenebis[(6-hydroxy-5-isopropyl-2-methyl-m-phenylene)methylenenitrilo]tetraacetic acid, S,S-dioxide-","['cirpy_nickname1', 'chemaxon_nickname1']",2,Methylthymol blue,serjeant,,AH,, -serjeant6505,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+],"InChI=1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4",pKaH2,3.8,not_stated,I=0.2(NaNO3),E3bg,Uncertain,T20,,,"3H-2,1-Benzoxathiol-3-ylidenebis[(6-hydroxy-5-isopropyl-2-methyl-m-phenylene)methylenenitrilo]tetraacetic acid, S,S-dioxide-","['cirpy_nickname1', 'chemaxon_nickname1']",2,Methylthymol blue,serjeant,,AH,, -serjeant6505,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+],"InChI=1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4",pKaH1,7.4,not_stated,I=0.2(NaNO3),E3bg,Uncertain,T20,,,"3H-2,1-Benzoxathiol-3-ylidenebis[(6-hydroxy-5-isopropyl-2-methyl-m-phenylene)methylenenitrilo]tetraacetic acid, S,S-dioxide-","['cirpy_nickname1', 'chemaxon_nickname1']",2,Methylthymol blue,serjeant,,AH,, -serjeant6515,CCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@H](N)C(=O)O,"InChI=1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1",pKaH1,4.42,20,I=0.1 [(C3H7)4NI],E3bg,Uncertain,H31,,,Phosphatidylserine,['manual_inconsistent'],1,,serjeant,,AH,, -serjeant6515,CCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@H](N)C(=O)O,"InChI=1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1",pKa1,9.93,20,I=0.1 [(C3H7)4NI],E3bg,Uncertain,H31,,,Phosphatidylserine,['manual_inconsistent'],1,,serjeant,,A,, diff --git a/iupac_high-confidence_v2_2.csv b/iupac_high-confidence_v2_2.csv new file mode 100644 index 0000000..9f9f8dd --- /dev/null +++ b/iupac_high-confidence_v2_2.csv @@ -0,0 +1,24963 @@ +"unique_ID","SMILES","InChI","pka_type","pka_value","T","remarks","method","assessment","ref","ref_remarks","entry_remarks","original_IUPAC_names","name_contributors","num_name_contributors","original_IUPAC_nicknames","source","pressure","acidity_label","original_T","solvent" +"perrin1","CC(=N)N","InChI=1S/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)","pKaH1",12.4,25,"C=0.04, f+/- taken equal f+/-(KCl)","E3bh","Uncertain","S29",,,"methane, amidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1","CC(=N)N","InChI=1S/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)","pKaH1",12.1,22.5,"C=0.04, f+/- taken equal f+/-(KCl)","O5","Uncertain","G1",,,"methane, amidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22.5+2.5", +"perrin2","CN","InChI=1S/CH5N/c1-2/h2H2,1H3","pKaH1",10.657,25,"I=0.03 to 1.5","E1b","Reliable","H31",," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2","CN","InChI=1S/CH5N/c1-2/h2H2,1H3","pKaH1",11.496,0,"I=0.05 to 0.2","E2b","Reliable","E38","Thermodynamic quantities are derived from the results"," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2","CN","InChI=1S/CH5N/c1-2/h2H2,1H3","pKaH1",11.13,10,"I=0.05 to 0.2","E2b","Reliable","E38","Thermodynamic quantities are derived from the results"," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2","CN","InChI=1S/CH5N/c1-2/h2H2,1H3","pKaH1",10.787,20,"I=0.05 to 0.2","E2b","Reliable","E38","Thermodynamic quantities are derived from the results"," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2","CN","InChI=1S/CH5N/c1-2/h2H2,1H3","pKaH1",10.466,30,"I=0.05 to 0.2","E2b","Reliable","E38","Thermodynamic quantities are derived from the results"," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2","CN","InChI=1S/CH5N/c1-2/h2H2,1H3","pKaH1",10.161,40,"I=0.05 to 0.2","E2b","Reliable","E38","Thermodynamic quantities are derived from the results"," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2","CN","InChI=1S/CH5N/c1-2/h2H2,1H3","pKaH1",9.876,50,"I=0.05 to 0.2","E2b","Reliable","E38","Thermodynamic quantities are derived from the results"," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2","CN","InChI=1S/CH5N/c1-2/h2H2,1H3","pKaH1",10.62,25,"(m), K=0.7, I=0.0006 to 0.02","C1, R1b","Approximate","B146","Thermodynamic quantities are derived from the results"," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2","CN","InChI=1S/CH5N/c1-2/h2H2,1H3","pKb",2.92,25,"at 1000 atm","C1, R1b","Approximate","B146","Thermodynamic quantities are derived from the results"," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin","1000 (atm)","B",, +"perrin2","CN","InChI=1S/CH5N/c1-2/h2H2,1H3","pKb",2.59,25,"at 2000 atm","C1, R1b","Approximate","B146","Thermodynamic quantities are derived from the results"," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin","2000 (atm)","B",, +"perrin2","CN","InChI=1S/CH5N/c1-2/h2H2,1H3","pKb",2.33,25,"at 3000 atm","C1, R1b","Approximate","B146","Thermodynamic quantities are derived from the results"," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin","3000 (atm)","B",, +"perrin2","CN","InChI=1S/CH5N/c1-2/h2H2,1H3","pKaH1",9.97,45,"(m)","C1, R1b","Approximate","B146","Thermodynamic quantities are derived from the results"," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2","CN","InChI=1S/CH5N/c1-2/h2H2,1H3","pKb",3.04,45,"at 1000 atm","C1, R1b","Approximate","B146","Thermodynamic quantities are derived from the results"," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin","1000 (atm)","B",, +"perrin2","CN","InChI=1S/CH5N/c1-2/h2H2,1H3","pKb",2.7,45,"at 2000 atm","C1, R1b","Approximate","B146","Thermodynamic quantities are derived from the results"," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin","2000 (atm)","B",, +"perrin2","CN","InChI=1S/CH5N/c1-2/h2H2,1H3","pKb",2.43,45,"at 3000 atm","C1, R1b","Approximate","B146","Thermodynamic quantities are derived from the results"," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin","3000 (atm)","B",, +"perrin2","CN","InChI=1S/CH5N/c1-2/h2H2,1H3","pKaH1",10.75,18,"C=0.04","E3bg","Approximate","B103",," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2","CN","InChI=1S/CH5N/c1-2/h2H2,1H3","pKaH1",11.56,0,"(c) K <= 2.0, I=0.005 to 0.01","C2","Approximate","S61",," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2","CN","InChI=1S/CH5N/c1-2/h2H2,1H3","pKaH1",10.68,25,"(c) K <= 2.0, I=0.005 to 0.01","C2","Approximate","S61",," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2","CN","InChI=1S/CH5N/c1-2/h2H2,1H3","pKaH1",10.67,25,"(c) K <= 2.0, I=0.005 to 0.01","E1ch","Approximate","K2",," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2","CN","InChI=1S/CH5N/c1-2/h2H2,1H3","pKaH1",10.58,25,"C=0.02","E3dg","Approximate","D24",," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3","NCC(N)=O","InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)","pKaH1",7.95,25,"I=0.01","E3bg","Approximate","D11",," Other measurements: C19, L34","methane, C-amino-C-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3","NCC(N)=O","InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)","pKaH1",7.93,24.3,"I=0.007","E3ah","Approximate","Z2",," Other measurements: C19, L34","methane, C-amino-C-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3","NCC(N)=O","InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)","pKaH2",-1.78,"<25","I=0.007","O6","Uncertain","G30",," Other measurements: C19, L34","methane, C-amino-C-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3","NCC(N)=O","InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)","pKaH3",-6.1,"<25","I=0.007","O6","Uncertain","G30",," Other measurements: C19, L34","methane, C-amino-C-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin4","NCC(=O)NN","InChI=1S/C2H7N3O/c3-1-2(6)5-4/h1,3-4H2,(H,5,6)","pKaH1",7.69,25,"I=0.05 to 0.2 “mixed” constants","E3bg","Approximate","L47",,,"methane, C-amino-C-hydrazinocarbonyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin4","NCC(=O)NN","InChI=1S/C2H7N3O/c3-1-2(6)5-4/h1,3-4H2,(H,5,6)","pKaH2",2.38,25,"I=0.05 to 0.2 “mixed” constants","E3bg","Approximate","L47",,,"methane, C-amino-C-hydrazinocarbonyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin5","N#CCN","InChI=1S/C2H4N2/c3-1-2-4/h1,3H2","pKaH1",5.34,25,"C=0.01","E3bg","Approximate","S75",,,"methane, aminocyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin5","N#CCN","InChI=1S/C2H4N2/c3-1-2-4/h1,3H2","pKaH1",5.3,29,"I~0.04","E3bg","Uncertain","S60",,,"methane, aminocyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin6","CCOC(OCC)[SiH2]CN","InChI=1S/C6H17NO2Si/c1-3-8-6(9-4-2)10-5-7/h6H,3-5,7,10H2,1-2H3","pKb",4.8,25,,"E3bg","Uncertain","N28",,,"methane, amino(diethoxymethylsilyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B","room_temp.", +"perrin7","CCO[Si](C)(C)CN","InChI=1S/C5H15NOSi/c1-4-7-8(2,3)5-6/h4-6H2,1-3H3","pKb",3.82,25,,"E3bg","Uncertain","N28",,,"methane, amino(ethoxydimethylsilyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B","room_temp.", +"perrin8","CON","InChI=1S/CH5NO/c1-3-2/h2H2,1H3","pKaH1",4.6,25,"C=0.0025, I=0.05 to 0.3","E3bg, R4","Approximate","B70",," Other measurement: V17","methane, O-aminohydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin9","CCO[Si](CN)(OCC)OCC","InChI=1S/C7H19NO3Si/c1-4-9-12(7-8,10-5-2)11-6-3/h4-8H2,1-3H3","pKb",5.57,25,,"E3bg","Uncertain","N28",,,"methane, amino(triethoxysilyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B","room_temp.", +"perrin10","C[Si](C)(C)CN","InChI=1S/C4H13NSi/c1-6(2,3)4-5/h4-5H2,1-3H3","pKaH1",10.96,25,"I<0.06","E3ag","Approximate","S62",,,"methane, aminotrimethylsilyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin10","C[Si](C)(C)CN","InChI=1S/C4H13NSi/c1-6(2,3)4-5/h4-5H2,1-3H3","pKb",3.07,25,"I<0.06","E3bg","Uncertain","N28",,,"methane, aminotrimethylsilyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"B","room_temp.", +"perrin11","CC(N)=O","InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)","pKaH1",-0.63,25,"Rate of acid hydrolysis","Kin","Approximate","K14",," For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. + - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin11","CC(N)=O","InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)","pKaH1",-0.57,20,"Rate of acid hydrolysis","O6","Approximate","K14",," For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. + - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","~20", +"perrin11","CC(N)=O","InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)","pKaH1",-0.45,19,"Rate of acid hydrolysis","Kin","Uncertain","E29",," For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. + - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin11","CC(N)=O","InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)","pKaH1",-0.45,50,"Rate of acid hydrolysis","Kin","Uncertain","E29",," For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. + - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin11","CC(N)=O","InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)","pKaH1",0.37,25,"Rate of acid hydrolysis","O6","Uncertain","G30",," For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. + - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin11","CC(N)=O","InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)","pKaH2",-1.4,25,"Rate of acid hydrolysis","O6","Uncertain","G30",," For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. + - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin11","CC(N)=O","InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)","pKa1",15.1,25,"Rate of acid hydrolysis",,,"B89",," For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. + - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin12","CNCC(N)=O","InChI=1S/C3H8N2O/c1-5-2-3(4)6/h5H,2H2,1H3,(H2,4,6)","pKaH1",8.31,25,"C=0.01","E3bg","Approximate","D10",,,"methane, C-carbamoyl-C-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin13","CN(C)Cl","InChI=1S/C2H6ClN/c1-4(2)3/h1-2H3","pKaH1",0.46,25,"I=0.04 to 0.7, f_BH taken equal to f_HN(CH3)3","O5","Approximate","W13",,,"methane, N-chloro-N-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin14","CC#N","InChI=1S/C2H3N/c1-2-3/h1H3","pKaH1",-4.3,,"In HClO4, glacial acetic solutions, taking pK of 4-chloro-2-nitroaniline=-1.03","O6","Uncertain","L15",,,"methane, cyano-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HClO4 and acetic" +"perrin15","N#CCNCC#N","InChI=1S/C4H5N3/c5-1-3-7-4-2-6/h7H,3-4H2","pKaH1",0.2,25,,"O6","Uncertain","S75",,,"methane, cyanocyanomethylamino-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin16","N#CCC(=O)NN","InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)","pKaH1",2.34,20,,"E3b","Uncertain","A21",,,"methane, C-cyano-C-hydrazinocarbonyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin16","N#CCC(=O)NN","InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)","pKa1",11.17,20,,"E3b","Uncertain","A21",,,"methane, C-cyano-C-hydrazinocarbonyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin17","CN(C)CC#N","InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3","pKaH1",4.2,29,"I=0.03 to 0.05","E3bg","Uncertain","S60",,,"methane, N-cyanomethylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin17","CN(C)CC#N","InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3","pKaH1",4.1,,"I=0.03 to 0.05",,"Uncertain","M26",,,"methane, N-cyanomethylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin18","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKaH1",10.355,0,"(c) I=0.05 to 0.20","E2b","Reliable","E38","Thermodynamic quantities are derived from the results"," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin18","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKaH1",10.128,10,"(c) I=0.05 to 0.20","E2b","Reliable","E38","Thermodynamic quantities are derived from the results"," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin18","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKaH1",9.907,20,"(c) I=0.05 to 0.20","E2b","Reliable","E38","Thermodynamic quantities are derived from the results"," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin18","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKaH1",9.692,30,"(c) I=0.05 to 0.20","E2b","Reliable","E38","Thermodynamic quantities are derived from the results"," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin18","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKaH1",9.477,40,"(c) I=0.05 to 0.20","E2b","Reliable","E38","Thermodynamic quantities are derived from the results"," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin18","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKaH1",9.27,50,"(c) I=0.05 to 0.20","E2b","Reliable","E38","Thermodynamic quantities are derived from the results"," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin18","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKaH1",9.752,25,"(m), I=0.1 to 1.5","E1b","Reliable","H31",," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin18","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKaH1",9.81,25,"I<0.012","E1cg","Reliable","M15",," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin18","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKaH1",9.98,18,"C=0.04","E3bg","Approximate","B103",," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin18","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKaH1",10.36,0,"(c) K<=2.0","C2","Approximate","S61",," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin18","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKaH1",9.81,25,"I=0.001 to 0.002","C2","Approximate","S61",," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin18","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKb",4.2,25,"(m)","C1, R1b","Approximate","H18",," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin18","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKb",3.74,25,"1000 atm","C1, R1b","Uncertain","H18",," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin","1000 (atm)","B",, +"perrin18","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKb",3.36,25,"2000 atm","C1, R1b","Uncertain","H18",," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin","2000 (atm)","B",, +"perrin18","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKb",3.04,25,"3000 atm","C1, R1b","Uncertain","H18",," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin","3000 (atm)","B",, +"perrin18","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKaH1",9.784,20,"I=0.004","E3dg","Approximate","S27",," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin18","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKaH1",10.389,20,"I=0.004, in 99.6% D2O, deuterium gas electrode","E3d","Approximate","S27",," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"D2O" +"perrin18","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKaH1",10.41,0,"""Mixed"" constant","E3dg","Uncertain","P10",," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin19","CC(=O)N(C)C","InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3","pKaH1",-0.19,"<25",,"O6","Uncertain","G30",,,"methane, dimethylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin20","CNCC(=O)N(C)C","InChI=1S/C5H12N2O/c1-6-4-5(8)7(2)3/h6H,4H2,1-3H3","pKaH1",8.82,25,"C=0.01","E3bg","Approximate","D10",,,"methane, N,N-dimethylcarbamoyl-C-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin21","CC(=O)NN","InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)","pKaH1",3.24,24,"I=0.05 to to 0.2, ""mixed"" constant","E3bg","Approximate","L47",,,"methane, hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin22","CNO","InChI=1S/CH5NO/c1-2-3/h2-3H,1H3","pKaH1",5.96,25,"C=0.0025, I=0.05 to 0.15","E3bg, R4","Approximate","B70",,,"methane, N-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin23","CN(C)O","InChI=1S/C2H7NO/c1-3(2)4/h4H,1-2H3","pKaH1",5.2,25,"C=0.0025, I=0.05 to 0.25","E3bg, R4","Approximate","B70",,,"methane, N-hydroxy-N-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin24","CNOC","InChI=1S/C2H7NO/c1-3-4-2/h3H,1-2H3","pKaH1",4.75,25,"C=0.0025, I=0.05 to 0.25","E3bg, R4","Approximate","B70",,,"methane, N-methoxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin25","CON(C)C","InChI=1S/C3H9NO/c1-4(2)5-3/h1-3H3","pKaH1",3.65,25,"C=0.0025, I=0.05 to 0.26","E3bg, R4","Approximate","B70",,,"methane, N-methoxyamino-N-methyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin26","CNC","InChI=1S/C2H7N/c1-3-2/h3H,1-2H3","pKaH1",11.553,0,"(c) I=0.05 to 0.20","E2b","Reliable","E38","Thermodynamic quantities are derived from the results"," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin26","CNC","InChI=1S/C2H7N/c1-3-2/h3H,1-2H3","pKaH1",11.229,10,"(c) I=0.05 to 0.20","E2b","Reliable","E38","Thermodynamic quantities are derived from the results"," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin26","CNC","InChI=1S/C2H7N/c1-3-2/h3H,1-2H3","pKaH1",10.922,20,"(c) I=0.05 to 0.20","E2b","Reliable","E38","Thermodynamic quantities are derived from the results"," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin26","CNC","InChI=1S/C2H7N/c1-3-2/h3H,1-2H3","pKaH1",10.63,30,"(c) I=0.05 to 0.20","E2b","Reliable","E38","Thermodynamic quantities are derived from the results"," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin26","CNC","InChI=1S/C2H7N/c1-3-2/h3H,1-2H3","pKaH1",10.352,40,"(c) I=0.05 to 0.20","E2b","Reliable","E38","Thermodynamic quantities are derived from the results"," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin26","CNC","InChI=1S/C2H7N/c1-3-2/h3H,1-2H3","pKaH1",10.088,50,"(c) I=0.05 to 0.20","E2b","Reliable","E38","Thermodynamic quantities are derived from the results"," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin26","CNC","InChI=1S/C2H7N/c1-3-2/h3H,1-2H3","pKaH1",10.732,25,"(m), I=0.03 to 1.5","E1b","Reliable","H31",," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin26","CNC","InChI=1S/C2H7N/c1-3-2/h3H,1-2H3","pKaH1",11.14,18,"C=0.04","E3bg","Approximate","B103",," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin26","CNC","InChI=1S/C2H7N/c1-3-2/h3H,1-2H3","pKaH1",11.6,0,"(c), κ=2.0, I=0.005 to 0.01","C2","Approximate","S61",," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin26","CNC","InChI=1S/C2H7N/c1-3-2/h3H,1-2H3","pKaH1",10.81,25,"(c), κ=2.0, I=0.005 to 0.01","C2","Approximate","S61",," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin26","CNC","InChI=1S/C2H7N/c1-3-2/h3H,1-2H3","pKb",3.23,25,"(m)","C1, R1b","Approximate","H18",," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin26","CNC","InChI=1S/C2H7N/c1-3-2/h3H,1-2H3","pKb",2.79,25,"1000 atm","C1, R1b","Uncertain","H18",," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin","1000 (atm)","B",, +"perrin26","CNC","InChI=1S/C2H7N/c1-3-2/h3H,1-2H3","pKb",2.44,25,"2000 atm","C1, R1b","Uncertain","H18",," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin","2000 (atm)","B",, +"perrin26","CNC","InChI=1S/C2H7N/c1-3-2/h3H,1-2H3","pKb",2.12,25,"3000 atm","C1, R1b","Uncertain","H18",," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin","3000 (atm)","B",, +"perrin26","CNC","InChI=1S/C2H7N/c1-3-2/h3H,1-2H3","pKaH1",11.55,0,"""Mixed"" constant","E3dg","Uncertain","P10",," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin27","CNCC(=O)NC","InChI=1S/C4H10N2O/c1-5-3-4(7)6-2/h5H,3H2,1-2H3,(H,6,7)","pKaH1",8.24,25,"C=0.01","E3bg","Approximate","D10",,,"methane, C-methylamino-(N-methyl)carbamoyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin28","CNC(C)=O","InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)","pKaH2",-3.7,"<25",,"O6","Uncertain","G30",,,"methane, methylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin28","CNC(C)=O","InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)","pKaH1",-0.46,"<25",,"O6","Uncertain","G30",,,"methane, methylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin29","CC(N)=S","InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)","pKaH1",-1.76,25,,"O6","Uncertain","R34",,,"methane, thiocarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","room_temp.", +"perrin30","C[Si](C)(C)CN[Si](C)(C)C","InChI=1S/C7H21NSi2/c1-9(2,3)7-8-10(4,5)6/h8H,7H2,1-6H3","pKaH1",11.4,25,"I<0.004","E3ag","Approximate","S62",,,"methane, trimethylsilyl-N-trimethylsilylamino-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin30","C[Si](C)(C)CN[Si](C)(C)C","InChI=1S/C7H21NSi2/c1-9(2,3)7-8-10(4,5)6/h8H,7H2,1-6H3","pKb",3.4,25,"I<0.004","E3bg","Uncertain","N28",,,"methane, trimethylsilyl-N-trimethylsilylamino-","['manual_inconsistent']",1,,"perrin",,"B","room_temp.", +"perrin31","CN(C)P(=O)(N(C)C)N(C)C","InChI=1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","pKaH1","<1.6",25,,"E",,"F8",,,"Phosphoric trisdimethylamide","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin32","C[N+](C)(C)[O-]","InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3","pKaH1",4.6,20,"C=0.002 to 0.2","O4","Uncertain","S77",,,"Trimethylamine N-oxide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin32","C[N+](C)(C)[O-]","InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3","pKaH1",4.65,20,"C=0.002 to 0.2","E",,"N31",,,"Trimethylamine N-oxide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin33","CC(=O)NCCN","InChI=1S/C4H10N2O/c1-4(7)6-3-2-5/h2-3,5H2,1H3,(H,6,7)","pKaH1",9.05,25,"I=0.1, ""mixed"" constant","E3dg","Approximate","M24",,,"ethane, 1-acetamido-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin33","CC(=O)NCCN","InChI=1S/C4H10N2O/c1-4(7)6-3-2-5/h2-3,5H2,1H3,(H,6,7)","pKaH1",9.25,25,"C=0.01","E3dg","Approximate","H4",,,"ethane, 1-acetamido-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin34","CCN(CC)CCC(C)=O","InChI=1S/C8H17NO/c1-4-9(5-2)7-6-8(3)10/h4-7H2,1-3H3","pKaH1",9.04,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"ethane, 1-acetyl-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin35","CC(=O)CCN(C)C","InChI=1S/C6H13NO/c1-6(8)4-5-7(2)3/h4-5H2,1-3H3","pKaH1",8.37,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"ethane, 1-acetyl-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin36","CCN","InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3","pKaH1",10.807,20,"I=0.05 to 0.2","E2b","Reliable","E31","Thermodynamic quantities are derived from the results"," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin36","CCN","InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3","pKaH1",10.158,40,"I=0.05 to 0.2","E2b","Reliable","E31","Thermodynamic quantities are derived from the results"," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin36","CCN","InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3","pKaH1",10.78,18,"C=0.05","E3bg","Approximate","B103",," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin36","CCN","InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3","pKaH1",11.61,0,"(c) κ <= 2.0. I=0.005 to 0.008","C2","Approximate","S61",," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin36","CCN","InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3","pKaH1",10.7,25,"(c) κ <= 2.0. I=0.005 to 0.008","C2","Approximate","S61",," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin36","CCN","InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3","pKaH1",10.79,20,"C=0.07, I=0.04 to 0.14","E3ah, R4","Approximate","F40","Thermodynamic quantities are derived from the results"," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin36","CCN","InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3","pKaH1",10.67,25,"C=0.07, I=0.04 to 0.14","E3ah, R4","Approximate","F40","Thermodynamic quantities are derived from the results"," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin36","CCN","InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3","pKaH1",10.4,35,"C=0.07, I=0.04 to 0.14","E3ah, R4","Approximate","F40","Thermodynamic quantities are derived from the results"," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin36","CCN","InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3","pKaH1",10.14,45,"C=0.07, I=0.04 to 0.14","E3ah, R4","Approximate","F40","Thermodynamic quantities are derived from the results"," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin36","CCN","InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3","pKaH1",10.75,25,"C=0.01","E3dg","Approximate","G21",," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin36","CCN","InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3","pKaH1",10.6,25,"c I=0.02","E3dg","Approximate","D24",," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin36","CCN","InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3","pKaH1",11.63,0,"I not given","E3dg","Uncertain","P10",," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin37","NCCOCCN","InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2","pKaH1",10.2,10,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1-amino-2-(2-amino)ethoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin37","NCCOCCN","InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2","pKaH2",9.26,10,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1-amino-2-(2-amino)ethoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin37","NCCOCCN","InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2","pKaH1",9.88,20,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1-amino-2-(2-amino)ethoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin37","NCCOCCN","InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2","pKaH2",8.94,20,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1-amino-2-(2-amino)ethoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin37","NCCOCCN","InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2","pKaH1",9.59,30,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1-amino-2-(2-amino)ethoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin37","NCCOCCN","InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2","pKaH2",8.62,30,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1-amino-2-(2-amino)ethoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin37","NCCOCCN","InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2","pKaH1",9.33,40,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1-amino-2-(2-amino)ethoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin37","NCCOCCN","InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2","pKaH2",8.28,40,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1-amino-2-(2-amino)ethoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin38","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH3",4.01,10,"I=0.002","E3bg","Uncertain","M5","Thermodynamic quantities are derived from the results"," Other measurement: J15","ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin38","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH1",10.22,10,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: J15","ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin38","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH2",9.2,10,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: J15","ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin38","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH3",3.7,20,"I=0.002","E3bg","Uncertain","M5","Thermodynamic quantities are derived from the results"," Other measurement: J15","ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin38","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH1",9.94,20,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: J15","ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin38","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH2",8.88,20,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: J15","ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin38","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH1",9.66,30,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: J15","ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin38","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH2",8.59,30,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: J15","ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin38","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH3",3.58,30,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: J15","ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","30 (assumed)", +"perrin38","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH1",9.4,40,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: J15","ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin38","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH2",8.29,40,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: J15","ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin38","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH3",3.46,40,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: J15","ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin38","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH1",9.94,20,"I=0.1, C~0.001, “mixed” constants","E3b, R3g","Approximate","P59",," Other measurement: J15","ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin38","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH2",9.13,20,"I=0.1, C~0.001, “mixed” constants","E3b, R3g","Approximate","P59",," Other measurement: J15","ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin38","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH3",4.34,20,"I=0.1, C~0.001, “mixed” constants","E3b, R3g","Approximate","P59",," Other measurement: J15","ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin39","NCCNC(=O)c1ccccc1","InChI=1S/C9H12N2O/c10-6-7-11-9(12)8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H,11,12)","pKaH1",9.13,25,"C=0.01","E3dg","Approximate","H4",,,"ethane, 1-amino-2-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin40","NCCNCc1ccccc1","InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2","pKaH1",9.41,25,"I=0.1 “mixed” constant. Ref standardized against buffers by E1ch, E3bg","E3bg","Approximate","F37",,,"ethane, 1-amino-2-benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin40","NCCNCc1ccccc1","InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2","pKaH2",6.48,25,"I=0.1 “mixed” constant. Ref standardized against buffers by E1ch, E3bg","E3bg","Approximate","F37",,,"ethane, 1-amino-2-benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin40","NCCNCc1ccccc1","InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2","pKaH1",9.8,20,"C=0.01, I=0.1(KCl), “mixed” constants","E3bg","Approximate","H59",,,"ethane, 1-amino-2-benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin40","NCCNCc1ccccc1","InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2","pKaH2",6.7,20,"C=0.01, I=0.1(KCl), “mixed” constants","E3bg","Approximate","H59",,,"ethane, 1-amino-2-benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin41","NCCNCC(N)N","InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2","pKaH1",10.45,10,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin41","NCCNCC(N)N","InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2","pKaH2",9.55,10,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin41","NCCNCC(N)N","InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2","pKaH3",8.28,10,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin41","NCCNCC(N)N","InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2","pKaH1",9.91,30,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin41","NCCNCC(N)N","InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2","pKaH2",9,30,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin41","NCCNCC(N)N","InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2","pKaH3",7.71,30,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin41","NCCNCC(N)N","InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2","pKaH1",10.29,20,"I=0.1, ""mixed"" constant","E3b","Approximate","A4",,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin41","NCCNCC(N)N","InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2","pKaH2",9.59,20,"I=0.1, ""mixed"" constant","E3b","Approximate","A4",,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin41","NCCNCC(N)N","InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2","pKaH3",8.56,20,"I=0.1, ""mixed"" constant","E3b","Approximate","A4",,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin41","NCCNCC(N)N","InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2","pKaH1",10.44,15,"C=0.005, I=0.1, ""mixed"" constant","E3bg","Approximate","M53",,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin41","NCCNCC(N)N","InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2","pKaH2",9.77,15,"C=0.005, I=0.1, ""mixed"" constant","E3bg","Approximate","M53",,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin41","NCCNCC(N)N","InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2","pKaH3",8.74,15,"C=0.005, I=0.1, ""mixed"" constant","E3bg","Approximate","M53",,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin41","NCCNCC(N)N","InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2","pKaH1",10.13,25,"C=0.005, I=0.1, ""mixed"" constant","E3bg","Approximate","M53",,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin41","NCCNCC(N)N","InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2","pKaH2",9.44,25,"C=0.005, I=0.1, ""mixed"" constant","E3bg","Approximate","M53",,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin41","NCCNCC(N)N","InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2","pKaH3",8.42,25,"C=0.005, I=0.1, ""mixed"" constant","E3bg","Approximate","M53",,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin41","NCCNCC(N)N","InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2","pKaH1",9.85,35,"C=0.005, I=0.1, ""mixed"" constant","E3bg","Approximate","M53",,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin41","NCCNCC(N)N","InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2","pKaH2",9.12,35,"C=0.005, I=0.1, ""mixed"" constant","E3bg","Approximate","M53",,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin41","NCCNCC(N)N","InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2","pKaH3",8.11,35,"C=0.005, I=0.1, ""mixed"" constant","E3bg","Approximate","M53",,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin42","NCCBr","InChI=1S/C2H6BrN/c3-1-2-4/h1-2,4H2","pKaH1",8.49,24,"Neutral molecule cyclizes rapidly","E3ag","Uncertain","G19",," Other measurements: F34, F35","ethane, 1-amino-2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin43","CCCCNCCN","InChI=1S/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3","pKaH1",10.93,0,"I=0.65, ""mixed"" constant","E3bg","Approximate","B21",,,"ethane, 1-amino-2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin43","CCCCNCCN","InChI=1S/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3","pKaH2",8.11,0,"I=0.65, ""mixed"" constant","E3bg","Approximate","B21",,,"ethane, 1-amino-2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin43","CCCCNCCN","InChI=1S/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3","pKaH1",10.3,25,"I=0.65, ""mixed"" constant","E3bg","Approximate","B21",,,"ethane, 1-amino-2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin43","CCCCNCCN","InChI=1S/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3","pKaH2",7.53,25,"I=0.65, ""mixed"" constant","E3bg","Approximate","B21",,,"ethane, 1-amino-2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin44","CC(N)C(N)=O","InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)","pKaH1",8.02,,"I=0.2, “mixed” constant","E3bg","Uncertain","C19",,,"ethane, 1-amino-1-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin45","N#CCCN","InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2","pKaH1",7.7,29,"I~0.03 to 0.05","E3bg","Uncertain","S60",,,"ethane, 1-amino-2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin46","CCN(CC)CCN","InChI=1S/C6H16N2/c1-3-8(4-2)6-5-7/h3-7H2,1-2H3","pKaH1",10.02,25,"I=0.25, ""mixed"" constant","E3bg","Approximate","I11",,,"ethane, 1-amino-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin46","CCN(CC)CCN","InChI=1S/C6H16N2/c1-3-8(4-2)6-5-7/h3-7H2,1-2H3","pKaH2",7.07,25,"I=0.25, ""mixed"" constant","E3bg","Approximate","I11",,,"ethane, 1-amino-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin47","CN(C)CCN","InChI=1S/C4H12N2/c1-6(2)4-3-5/h3-5H2,1-2H3","pKaH1",9.53,25,"I=0.25, “mixed” constant","E3bg","Approximate","I11",,,"ethane, 1-amino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin47","CN(C)CCN","InChI=1S/C4H12N2/c1-6(2)4-3-5/h3-5H2,1-2H3","pKaH2",6.63,25,"I=0.25, “mixed” constant","E3bg","Approximate","I11",,,"ethane, 1-amino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin48","CN(C)N=C(N)C(F)(F)F","InChI=1S/C4H8F3N3/c1-10(2)9-3(8)4(5,6)7/h1-2H3,(H2,8,9)","pKb",10.03,,,,"Uncertain","B131",,,"ethane, 1-amino-1-dimethylhydrazono-2-trifluoro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin49","NCCOCCSCCN","InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2","pKaH1",10.08,10,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin49","NCCOCCSCCN","InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2","pKaH2",9.14,10,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin49","NCCOCCSCCN","InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2","pKaH1",9.74,20,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin49","NCCOCCSCCN","InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2","pKaH2",8.81,20,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin49","NCCOCCSCCN","InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2","pKaH1",9.46,30,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin49","NCCOCCSCCN","InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2","pKaH2",8.54,30,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin49","NCCOCCSCCN","InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2","pKaH1",9.18,40,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin49","NCCOCCSCCN","InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2","pKaH2",8.24,40,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin50","CCNCCN","InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3","pKaH1",11.11,0,"I=0.65, ""mixed"" constant","E3bg","Approximate","B21",,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin50","CCNCCN","InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3","pKaH2",8.16,0,"I=0.65, ""mixed"" constant","E3bg","Approximate","B21",,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin50","CCNCCN","InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3","pKaH1",10.56,25,"I=0.65, ""mixed"" constant","E3bg","Approximate","B21",,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin50","CCNCCN","InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3","pKaH2",7.63,25,"I=0.65, ""mixed"" constant","E3bg","Approximate","B21",,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin50","CCNCCN","InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3","pKaH1",10.36,25,"I=1.3, ""mixed"" constant","E3bh","Approximate","K9",,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin50","CCNCCN","InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3","pKaH2",7.42,25,"I=1.3, ""mixed"" constant","E3bh","Approximate","K9",,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin51","NCCNCCNCC(N)CCN","InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2","pKaH1",9.92,25,,"E3bg, R3f","Approximate","J14",,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin51","NCCNCCNCC(N)CCN","InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2","pKaH2",9.08,25,,"E3bg, R3f","Approximate","J14",,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin51","NCCNCCNCC(N)CCN","InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2","pKaH3",7.87,25,,"E3bg, R3f","Approximate","J14",,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin51","NCCNCCNCC(N)CCN","InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2","pKaH4",4.25,25,,"E3bg, R3f","Approximate","J14",,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin51","NCCNCCNCC(N)CCN","InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2","pKaH5",2.65,25,,"E3bg, R3f","Approximate","J14",,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin51","NCCNCCNCC(N)CCN","InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2","pKaH1",9.9,15,"I=0.15 to, ""mixed"" constant","E3bg, R3g","Approximate","J17",,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin51","NCCNCCNCC(N)CCN","InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2","pKaH2",9.51,15,"I=0.15 to, ""mixed"" constant","E3bg, R3g","Approximate","J17",,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin51","NCCNCCNCC(N)CCN","InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2","pKaH3",8.22,15,"I=0.15 to, ""mixed"" constant","E3bg, R3g","Approximate","J17",,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin51","NCCNCCNCC(N)CCN","InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2","pKaH4",4.94,15,"I=0.15 to, ""mixed"" constant","E3bg, R3g","Approximate","J17",,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin51","NCCNCCNCC(N)CCN","InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2","pKaH5",3.17,15,"I=0.15 to, ""mixed"" constant","E3bg, R3g","Approximate","J17",,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin52","NCCNCc1ccco1","InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2","pKaH1",9.72,20,"C=0.01, I=0.1 ""mixed"" constants","E3bg","Approximate","H58",,,"ethane, 1-amino-2-furfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin52","NCCNCc1ccco1","InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2","pKaH2",6.2,20,"C=0.01, I=0.1 ""mixed"" constants","E3bg","Approximate","H58",,,"ethane, 1-amino-2-furfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin52","NCCNCc1ccco1","InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2","pKaH1",9.87,20,"C=0.01, I=1","E3bg","Approximate","H58",,,"ethane, 1-amino-2-furfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin52","NCCNCc1ccco1","InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2","pKaH2",6.54,20,"C=0.01, I=1","E3bg","Approximate","H58",,,"ethane, 1-amino-2-furfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.51,25,"(c), I=0.015 f_H+ taken equal to f+/-(HCl)","E3bg","Approximate","D6",," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",10.3064,0,"(m), I=0.007 to 0.08","E1ch, R4","Reliable","B32","Thermodynamic quantities are derived from the results"," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",10.1341,5,"(m), I=0.007 to 0.08","E1ch, R4","Reliable","B32","Thermodynamic quantities are derived from the results"," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.9654,10,"(m), I=0.007 to 0.08","E1ch, R4","Reliable","B32","Thermodynamic quantities are derived from the results"," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.8037,15,"(m), I=0.007 to 0.08","E1ch, R4","Reliable","B32","Thermodynamic quantities are derived from the results"," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.6467,20,"(m), I=0.007 to 0.08","E1ch, R4","Reliable","B32","Thermodynamic quantities are derived from the results"," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.498,25,"(m), I=0.007 to 0.08","E1ch, R4","Reliable","B32","Thermodynamic quantities are derived from the results"," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.3485,30,"(m), I=0.007 to 0.08","E1ch, R4","Reliable","B32","Thermodynamic quantities are derived from the results"," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.2082,35,"(m), I=0.007 to 0.08","E1ch, R4","Reliable","B32","Thermodynamic quantities are derived from the results"," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.0702,40,"(m), I=0.007 to 0.08","E1ch, R4","Reliable","B32","Thermodynamic quantities are derived from the results"," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",8.9401,45,"(m), I=0.007 to 0.08","E1ch, R4","Reliable","B32","Thermodynamic quantities are derived from the results"," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",8.813,50,"(m), I=0.007 to 0.08","E1ch, R4","Reliable","B32","Thermodynamic quantities are derived from the results"," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.5,25,"(m) κ=0.5","C1, K1c","Reliable","S50",," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.5,22,"I=0.01","E3ah","Approximate","H16",," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.4,27,"I=0.01","E3ah","Approximate","H16",," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.97,10,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results"," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.66,20,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results"," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.36,30,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results"," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.11,40,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results"," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.49,23,"I<=0.01","E3bg","Approximate","G20",," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.58,20,"I=0.002 to 0.04","E3bh","Approximate","A62",," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin53","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.45,25,"I=0.002 to 0.04","E3bg","Approximate","G23",," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin54","NCCNCCO","InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2","pKaH1",9.82,25,"I=1.3, ""mixed"" constants","E3bh, R3f","Approximate","K9",,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin54","NCCNCCO","InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2","pKaH2",6.83,25,"I=1.3, ""mixed"" constants","E3bh, R3f","Approximate","K9",,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin55","CC(O)CNCCN","InChI=1S/C5H14N2O/c1-5(8)4-7-3-2-6/h5,7-8H,2-4,6H2,1H3","pKaH1",9.86,25,"I=1.3, ""mixed"" constants","E3bh, R3f","Approximate","K9",,,"ethane, 1-amino-2-(2-hydroxypropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin55","CC(O)CNCCN","InChI=1S/C5H14N2O/c1-5(8)4-7-3-2-6/h5,7-8H,2-4,6H2,1H3","pKaH2",6.94,25,"I=1.3, ""mixed"" constants","E3bh, R3f","Approximate","K9",,,"ethane, 1-amino-2-(2-hydroxypropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin56","NCCNCCCO","InChI=1S/C5H14N2O/c6-2-4-7-3-1-5-8/h7-8H,1-6H2","pKaH1",9.67,25,"I=1.3, ""mixed"" constants","E3bh, R3f","Approximate","K9",,,"ethane, 1-amino-2-(3-hydroxypropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin56","NCCNCCCO","InChI=1S/C5H14N2O/c6-2-4-7-3-1-5-8/h7-8H,1-6H2","pKaH2",6.78,25,"I=1.3, ""mixed"" constants","E3bh, R3f","Approximate","K9",,,"ethane, 1-amino-2-(3-hydroxypropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin57","CC(C)NCCN","InChI=1S/C5H14N2/c1-5(2)7-4-3-6/h5,7H,3-4,6H2,1-2H3","pKaH1",11.15,0,"I=0.65, ""mixed"" constants","E3bg","Approximate","B21",,,"ethane, 1-amino-2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin57","CC(C)NCCN","InChI=1S/C5H14N2/c1-5(2)7-4-3-6/h5,7H,3-4,6H2,1-2H3","pKaH2",8.3,0,"I=0.65, ""mixed"" constants","E3bg","Approximate","B21",,,"ethane, 1-amino-2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin57","CC(C)NCCN","InChI=1S/C5H14N2/c1-5(2)7-4-3-6/h5,7H,3-4,6H2,1-2H3","pKaH1",10.62,25,"I=0.65, ""mixed"" constants","E3bg","Approximate","B21",,,"ethane, 1-amino-2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin57","CC(C)NCCN","InChI=1S/C5H14N2/c1-5(2)7-4-3-6/h5,7H,3-4,6H2,1-2H3","pKaH2",7.7,25,"I=0.65, ""mixed"" constants","E3bg","Approximate","B21",,,"ethane, 1-amino-2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin58","NCCS","InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2","pKaH1",8.35,25,"I=0.15, ""mixed"" constants","E3bg","Approximate","L41",,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin58","NCCS","InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2","pKa1",10.81,25,"I=0.15, ""mixed"" constants","E3bg","Approximate","L41",,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin58","NCCS","InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2","pKaH1",8.35,23,"I=0.06, ""mixed"" constant","O5","Approximate","B52",,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin58","NCCS","InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2","pKaH1",8.27,25,"I=0.1, ""mixed"" constants","E3bg","Approximate","F9",,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin58","NCCS","InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2","pKa1",10.53,25,"I=0.1, ""mixed"" constants","E3bg","Approximate","F9",,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin58","NCCS","InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2","pKaH1",8.05,20,"I=0.01","E3dg","Uncertain","D3",,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin58","NCCS","InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2","pKaH1",8.35,20,"I=0.1, ""mixed"" constant","O5","Uncertain","D3",,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin58","NCCS","InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2","pKaH1",8.2,30,"I=0.1, ""mixed"" constant","O5","Uncertain","D3",,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin58","NCCS","InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2","pKaH1",8.05,40,"I=0.1, ""mixed"" constant","O5","Uncertain","D3",,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin59","COCCN","InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3","pKaH1",9.89,10,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results","ther measurements: B135","ethane, 1-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin59","COCCN","InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3","pKaH1",9.61,20,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results","ther measurements: B135","ethane, 1-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin59","COCCN","InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3","pKaH1",9.28,30,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results","ther measurements: B135","ethane, 1-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin59","COCCN","InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3","pKaH1",9.03,40,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results","ther measurements: B135","ethane, 1-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin60","CNCCN","InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3","pKaH1",10.44,10,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: K9","ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin60","CNCCN","InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3","pKaH2",7.13,10,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: K9","ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin60","CNCCN","InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3","pKaH1",10.15,20,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: K9","ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin60","CNCCN","InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3","pKaH2",6.86,20,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: K9","ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin60","CNCCN","InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3","pKaH1",9.9,30,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: K9","ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin60","CNCCN","InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3","pKaH2",6.63,30,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: K9","ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin60","CNCCN","InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3","pKaH1",9.61,40,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: K9","ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin60","CNCCN","InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3","pKaH2",6.38,40,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: K9","ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin60","CNCCN","InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3","pKaH1",10.83,0,"I=0.65, “mixed” constant","E3bg","Approximate","B21",," Other measurement: K9","ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin60","CNCCN","InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3","pKaH2",8,0,"I=0.65, “mixed” constant","E3bg","Approximate","B21",," Other measurement: K9","ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin60","CNCCN","InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3","pKaH1",10.4,25,"I=0.65, “mixed” constant","E3bg","Approximate","B21",," Other measurement: K9","ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin60","CNCCN","InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3","pKaH2",7.56,25,"I=0.65, “mixed” constant","E3bg","Approximate","B21",," Other measurement: K9","ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin61","Cc1ccc(CNCCN)cc1","InChI=1S/C10H16N2/c1-9-2-4-10(5-3-9)8-12-7-6-11/h2-5,12H,6-8,11H2,1H3","pKaH1",9.41,25,"I=0.1, “mixed” constants. Ref standardized against buffers by E1ch","E3bg","Approximate","F37",,,"ethane, 1-amino-2-(p-methyl)benzylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin61","Cc1ccc(CNCCN)cc1","InChI=1S/C10H16N2/c1-9-2-4-10(5-3-9)8-12-7-6-11/h2-5,12H,6-8,11H2,1H3","pKaH2",6.51,25,"I=0.1, “mixed” constants. Ref standardized against buffers by E1ch","E3bg","Approximate","F37",,,"ethane, 1-amino-2-(p-methyl)benzylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin62","CSCCN","InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3","pKaH1",9.8,10,"I=0.002","E3bg","Approximate","M5",," Other measurement: G34","ethane, 1-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin62","CSCCN","InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3","pKaH1",9.49,20,"I=0.002","E3bg","Approximate","M5",," Other measurement: G34","ethane, 1-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin62","CSCCN","InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3","pKaH1",9.18,30,"I=0.002","E3bg","Approximate","M5",," Other measurement: G34","ethane, 1-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin62","CSCCN","InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3","pKaH1",8.89,40,"I=0.002","E3bg","Approximate","H40","Thermodynamic quantities are derived from the results"," Other measurement: G34","ethane, 1-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin62","CSCCN","InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3","pKaH1",9.56,20,"I=0.15","E3bg","Approximate","H40","Thermodynamic quantities are derived from the results"," Other measurement: G34","ethane, 1-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin63","NCCNc1ccccc1","InChI=1S/C8H12N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2","pKaH1",9.44,25,"I=0.1, “mixed” constants. Ref standardized against buffers by E1ch","E3bg","Approximate","F37",,,"ethane, 1-amino-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin63","NCCNc1ccccc1","InChI=1S/C8H12N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2","pKaH2",6.59,25,"I=0.1, “mixed” constants. Ref standardized against buffers by E1ch","E3bg","Approximate","F37",,,"ethane, 1-amino-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin64","CCCNCCN","InChI=1S/C5H14N2/c1-2-4-7-5-3-6/h7H,2-6H2,1H3","pKaH1",11.04,0,"I=0.65, “mixed” constants","E3bg","Approximate","B21",,,"ethane, 1-amino-2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin64","CCCNCCN","InChI=1S/C5H14N2/c1-2-4-7-5-3-6/h7H,2-6H2,1H3","pKaH2",8.24,0,"I=0.65, “mixed” constants","E3bg","Approximate","B21",,,"ethane, 1-amino-2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin64","CCCNCCN","InChI=1S/C5H14N2/c1-2-4-7-5-3-6/h7H,2-6H2,1H3","pKaH1",10.34,25,"I=0.65, “mixed” constants","E3bg","Approximate","B21",,,"ethane, 1-amino-2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin64","CCCNCCN","InChI=1S/C5H14N2/c1-2-4-7-5-3-6/h7H,2-6H2,1H3","pKaH2",7.54,25,"I=0.65, “mixed” constants","E3bg","Approximate","B21",,,"ethane, 1-amino-2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin65","NCC(Cl)(Cl)Cl","InChI=1S/C2H4Cl3N/c3-2(4,5)1-6/h1,6H2","pKaH1",5.47,20,,,,"N17",,,"ethane, 1-amino-2,2,2-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin66","NCC(F)(F)F","InChI=1S/C2H4F3N/c3-2(4,5)1-6/h1,6H2","pKb",8.3,"not_stated","C=0.004","E3bg","Uncertain","H44",,,"ethane, 1-amino-2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin67","C[Si](C)(C)CCN","InChI=1S/C5H15NSi/c1-7(2,3)5-4-6/h4-6H2,1-3H3","pKaH1",10.97,25,"I<0.005","E3ag","Approximate","S62",,,"ethane, 1-amino-2-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin68","CCN(CC)CCC(=O)Cc1ccccc1","InChI=1S/C14H21NO/c1-3-15(4-2)11-10-14(16)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3","pKaH1",9.4,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"ethane, 1-benzylcarbonyl-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin69","CN(C)CCC(=O)Cc1ccccc1","InChI=1S/C12H17NO/c1-13(2)9-8-12(14)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3","pKaH1",8.3,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"ethane, 1-benzylcarbonyl-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin70","NCCOCCOCCN","InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2","pKaH1",10.14,10,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1,2-bis(2-amino)ethoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin70","NCCOCCOCCN","InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2","pKaH2",9.16,10,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1,2-bis(2-amino)ethoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin70","NCCOCCOCCN","InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2","pKaH1",9.88,20,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1,2-bis(2-amino)ethoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin70","NCCOCCOCCN","InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2","pKaH2",8.87,20,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1,2-bis(2-amino)ethoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin70","NCCOCCOCCN","InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2","pKaH1",9.57,30,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1,2-bis(2-amino)ethoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin70","NCCOCCOCCN","InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2","pKaH2",8.6,30,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1,2-bis(2-amino)ethoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin70","NCCOCCOCCN","InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2","pKaH1",9.3,40,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1,2-bis(2-amino)ethoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin70","NCCOCCOCCN","InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2","pKaH2",8.35,40,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"ethane, 1,2-bis(2-amino)ethoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin71","NCCNCCNCCN","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2","pKaH1",9.92,20,"I=0.1, ""mixed"" constants","E3bg, R3g","Approximate","S25",,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin71","NCCNCCNCCN","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2","pKaH2",9.2,20,"I=0.1, ""mixed"" constants","E3bg, R3g","Approximate","S25",,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin71","NCCNCCNCCN","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2","pKaH3",6.67,20,"I=0.1, ""mixed"" constants","E3bg, R3g","Approximate","S25",,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20 (assumed)", +"perrin71","NCCNCCNCCN","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2","pKaH4",3.32,20,"I=0.1, ""mixed"" constants","E3bg, R3g","Approximate","S25",,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20 (assumed)", +"perrin71","NCCNCCNCCN","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2","pKaH1",9.92,20,"I=0.5","E3bg, R3g","Approximate","S25",,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin71","NCCNCCNCCN","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2","pKaH2",9.25,20,"I=0.5","E3bg, R3g","Approximate","S25",,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin71","NCCNCCNCCN","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2","pKaH3",7,20,"I=0.5","E3bg, R3g","Approximate","S25",,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20 (assumed)", +"perrin71","NCCNCCNCCN","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2","pKaH4",3.85,20,"I=0.5","E3bg, R3g","Approximate","S25",,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20 (assumed)", +"perrin71","NCCNCCNCCN","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2","pKaH1",9.99,30,"I=0.4, “mixed” constants","E3bg, R3g","Approximate","J15",,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin71","NCCNCCNCCN","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2","pKaH2",9.36,30,"I=0.4, “mixed” constants","E3bg, R3g","Approximate","J15",,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin71","NCCNCCNCCN","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2","pKaH3",7.01,30,"I=0.4, “mixed” constants","E3bg, R3g","Approximate","J15",,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","30 (assumed)", +"perrin71","NCCNCCNCCN","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2","pKaH4",3.89,30,"I=0.4, “mixed” constants","E3bg, R3g","Approximate","J15",,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","30 (assumed)", +"perrin71","NCCNCCNCCN","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2","pKaH1",9.76,30,"I=0.5","E3bg, R3g","Approximate","J15",,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin71","NCCNCCNCCN","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2","pKaH2",9.14,30,"I=0.5","E3bg, R3g","Approximate","J15",,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin71","NCCNCCNCCN","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2","pKaH3",6.79,30,"I=0.5","E3bg, R3g","Approximate","J15",,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","30 (assumed)", +"perrin71","NCCNCCNCCN","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2","pKaH4",3.76,30,"I=0.5","E3bg, R3g","Approximate","J15",,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","30 (assumed)", +"perrin72","NCCSCCSCCN","InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2","pKaH1",9.93,10,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: G34","ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin72","NCCSCCSCCN","InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2","pKaH2",9,10,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: G34","ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin72","NCCSCCSCCN","InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2","pKaH1",9.62,20,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: G34","ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin72","NCCSCCSCCN","InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2","pKaH2",8.69,20,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: G34","ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin72","NCCSCCSCCN","InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2","pKaH1",9.31,30,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: G34","ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin72","NCCSCCSCCN","InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2","pKaH2",8.43,30,"I=0.002","E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: G34","ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin72","NCCSCCSCCN","InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2","pKaH1",9.03,40,,"E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: G34","ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin72","NCCSCCSCCN","InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2","pKaH2",8.08,40,,"E3bg","Approximate","M5","Thermodynamic quantities are derived from the results"," Other measurement: G34","ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin73","CCN(CCCl)CCCl","InChI=1S/C6H13Cl2N/c1-2-9(5-3-7)6-4-8/h2-6H2,1H3","pKaH1",6.78,0,"I=0.0025","E3bg","Approximate","C42",,,"ethane, bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin73","CCN(CCCl)CCCl","InChI=1S/C6H13Cl2N/c1-2-9(5-3-7)6-4-8/h2-6H2,1H3","pKaH1",6.55,25,"I=0.0025","E3bg","Approximate","C42",,,"ethane, bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin74","COCCN(CCCl)CCCl","InChI=1S/C7H15Cl2NO/c1-11-7-6-10(4-2-8)5-3-9/h2-7H2,1H3","pKaH1",5.71,0,"I=0.0015","E3bg","Approximate","C42",,,"ethane, 1-bis(2-chloroethyl)amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin74","COCCN(CCCl)CCCl","InChI=1S/C7H15Cl2NO/c1-11-7-6-10(4-2-8)5-3-9/h2-7H2,1H3","pKaH1",5.45,25,"I=0.0015","E3bg","Approximate","C42",,,"ethane, 1-bis(2-chloroethyl)amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin75","NCCN(CCN)CCN(CCN)CCN","InChI=1S/C10H28N6/c11-1-5-15(6-2-12)9-10-16(7-3-13)8-4-14/h1-14H2","pKaH1",10.2,20,"I=0.1, ""mixed"" constants","E3bg, R3g","Approximate","S32",,,"ethane, 1,2-bis(di-2-aminoethylamino)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin75","NCCN(CCN)CCN(CCN)CCN","InChI=1S/C10H28N6/c11-1-5-15(6-2-12)9-10-16(7-3-13)8-4-14/h1-14H2","pKaH2",9.7,20,"I=0.1, ""mixed"" constants","E3bg, R3g","Approximate","S32",,,"ethane, 1,2-bis(di-2-aminoethylamino)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin75","NCCN(CCN)CCN(CCN)CCN","InChI=1S/C10H28N6/c11-1-5-15(6-2-12)9-10-16(7-3-13)8-4-14/h1-14H2","pKaH3",9.14,20,"I=0.1, ""mixed"" constants","E3bg, R3g","Approximate","S32",,,"ethane, 1,2-bis(di-2-aminoethylamino)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin75","NCCN(CCN)CCN(CCN)CCN","InChI=1S/C10H28N6/c11-1-5-15(6-2-12)9-10-16(7-3-13)8-4-14/h1-14H2","pKaH4",8.56,20,"I=0.1, ""mixed"" constants","E3bg, R3g","Approximate","S32",,,"ethane, 1,2-bis(di-2-aminoethylamino)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin76","CCCCNCCNCCCC","InChI=1S/C10H24N2/c1-3-5-7-11-9-10-12-8-6-4-2/h11-12H,3-10H2,1-2H3","pKaH1",10.93,0,"I=0.65, ""mixed"" constant","E3bg","Approximate","B23",,,"ethane, 1,2-bisbutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin76","CCCCNCCNCCCC","InChI=1S/C10H24N2/c1-3-5-7-11-9-10-12-8-6-4-2/h11-12H,3-10H2,1-2H3","pKaH2",8.18,0,"I=0.65, ""mixed"" constant","E3bg","Approximate","B23",,,"ethane, 1,2-bisbutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin76","CCCCNCCNCCCC","InChI=1S/C10H24N2/c1-3-5-7-11-9-10-12-8-6-4-2/h11-12H,3-10H2,1-2H3","pKaH1",10.19,25,"I=0.65, ""mixed"" constant","E3bg","Approximate","B23",,,"ethane, 1,2-bisbutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin76","CCCCNCCNCCCC","InChI=1S/C10H24N2/c1-3-5-7-11-9-10-12-8-6-4-2/h11-12H,3-10H2,1-2H3","pKaH2",7.46,25,"I=0.65, ""mixed"" constant","E3bg","Approximate","B23",,,"ethane, 1,2-bisbutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin77","CCN(CCC#N)CCC#N","InChI=1S/C8H13N3/c1-2-11(7-3-5-9)8-4-6-10/h2-4,7-8H2,1H3","pKaH1",4.55,25,"C=0.01","E3bg","Approximate","S75",,,"ethane, bis(2-cyanoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin78","CCN(CC#N)CC#N","InChI=1S/C6H9N3/c1-2-9(5-3-7)6-4-8/h2,5-6H2,1H3","pKaH1",-0.6,25,,"O6","Uncertain","S75",,,"ethane, bis(cyanomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin79","CCN(CC)CCN(CC)CC","InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3","pKaH1",9.55,25,"C=0.005","E3bg","Approximate","G8",,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin79","CCN(CC)CCN(CC)CC","InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3","pKaH2",6.18,25,"C=0.005","E3bg","Uncertain","G8",,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25 (assumed)", +"perrin79","CCN(CC)CCN(CC)CC","InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3","pKaH1",9.52,25,"C=0.01","E3bg","Approximate","G2",,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin79","CCN(CC)CCN(CC)CC","InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3","pKaH2",6.76,25,"C=0.01","E3bg","Uncertain","G2",,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25 (assumed)", +"perrin79","CCN(CC)CCN(CC)CC","InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3","pKaH1",9.3,25,"C=0.0004","E3bg","Uncertain","G3",,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin79","CCN(CC)CCN(CC)CC","InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3","pKaH2",6.65,25,"C=0.0004","E3bg","Uncertain","G3",,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin80","CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O","InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3","pKaH1",8.84,25,"C=0.01, I=0.5, “mixed” constants","E3bg","Approximate","H14",,,"ethane, 1,2-bis(di-2-hydroxypropylamino)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin80","CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O","InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3","pKaH2",4.33,25,"C=0.01, I=0.5, “mixed” constants","E3bg","Approximate","H14",,,"ethane, 1,2-bis(di-2-hydroxypropylamino)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin81","CC(=O)OCCN","InChI=1S/C4H9NO2/c1-4(6)7-3-2-5/h2-3,5H2,1H3","pKaH1",8.6,25,"I=0.1, ""mixed"" constant","E3ag","Uncertain","P43",,,"ethane, 1-acetoxy-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","room_temp.", +"perrin81","CC(=O)OCCN","InChI=1S/C4H9NO2/c1-4(6)7-3-2-5/h2-3,5H2,1H3","pKaH1",9.1,25,"I=0.1, ""mixed"" constant","E3ag","Uncertain","M25",,,"ethane, 1-acetoxy-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin82","CN(C)CCN(C)C","InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3","pKaH1",9.1,22,"C=0.03","E3bg","Uncertain","R33",,,"ethane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin82","CN(C)CCN(C)C","InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3","pKaH2",5.7,22,"C=0.03","E3bg","Uncertain","R33",,,"ethane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin82","CN(C)CCN(C)C","InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3","pKaH1",8.97,30,"C=0.01, I=0.5, ""mixed"" constants","E3bg","Approximate","S65",,,"ethane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin82","CN(C)CCN(C)C","InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3","pKaH2",5.85,30,"C=0.01, I=0.5, ""mixed"" constants","E3bg","Approximate","S65",,,"ethane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin83","CN(C)CCN(C)CCN(C)CCN(C)C","InChI=1S/C12H30N4/c1-13(2)7-9-15(5)11-12-16(6)10-8-14(3)4/h7-12H2,1-6H3","pKaH1",9.2,22,"C=0.03","E3bg","Uncertain","R33",,,"ethane, 1,2-bis(2-dimethylamino)ethylmethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin83","CN(C)CCN(C)CCN(C)CCN(C)C","InChI=1S/C12H30N4/c1-13(2)7-9-15(5)11-12-16(6)10-8-14(3)4/h7-12H2,1-6H3","pKaH2",8.2,22,"C=0.03","E3bg","Uncertain","R33",,,"ethane, 1,2-bis(2-dimethylamino)ethylmethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin83","CN(C)CCN(C)CCN(C)CCN(C)C","InChI=1S/C12H30N4/c1-13(2)7-9-15(5)11-12-16(6)10-8-14(3)4/h7-12H2,1-6H3","pKaH3",4.8,22,"C=0.03","E3bg","Uncertain","R33",,,"ethane, 1,2-bis(2-dimethylamino)ethylmethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin83","CN(C)CCN(C)CCN(C)CCN(C)C","InChI=1S/C12H30N4/c1-13(2)7-9-15(5)11-12-16(6)10-8-14(3)4/h7-12H2,1-6H3","pKaH4","<=2",22,"C=0.03","E3bg","Uncertain","R33",,,"ethane, 1,2-bis(2-dimethylamino)ethylmethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin84","CCNCCNCC","InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3","pKaH1",11.06,0,"I=0.65, ""mixed"" constant","E3bg","Approximate","B23",,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin84","CCNCCNCC","InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3","pKaH2",8.53,0,"I=0.65, ""mixed"" constant","E3bg","Approximate","B23",,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin84","CCNCCNCC","InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3","pKaH1",10.46,25,"I=0.65, ""mixed"" constant","E3bg","Approximate","B23",,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin84","CCNCCNCC","InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3","pKaH2",7.7,25,"I=0.65, ""mixed"" constant","E3bg","Approximate","B23",,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin85","c1coc(CNCCNCc2ccco2)c1","InChI=1S/C12H16N2O2/c1-3-11(15-7-1)9-13-5-6-14-10-12-4-2-8-16-12/h1-4,7-8,13-14H,5-6,9-10H2","pKaH1",8.61,20,"C=0.01, I=0.1, ""mixed"" constants","E3ag","Approximate","H58",,,"ethane, 1,2-bisfurfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin85","c1coc(CNCCNCc2ccco2)c1","InChI=1S/C12H16N2O2/c1-3-11(15-7-1)9-13-5-6-14-10-12-4-2-8-16-12/h1-4,7-8,13-14H,5-6,9-10H2","pKaH2",5.74,20,"C=0.01, I=0.1, ""mixed"" constants","E3ag","Approximate","H58",,,"ethane, 1,2-bisfurfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin86","NCC(=O)NCCNC(=O)CN","InChI=1S/C6H14N4O2/c7-3-5(11)9-1-2-10-6(12)4-8/h1-4,7-8H2,(H,9,11)(H,10,12)","pKaH1",8.35,25,"C=0.02, I=1, ""mixed"" constants","E3bg","Approximate","C18",,,"ethane, 1,2-bisglycylamido-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin86","NCC(=O)NCCNC(=O)CN","InChI=1S/C6H14N4O2/c7-3-5(11)9-1-2-10-6(12)4-8/h1-4,7-8H2,(H,9,11)(H,10,12)","pKaH2",7.63,25,"C=0.02, I=1, ""mixed"" constants","E3bg","Approximate","C18",,,"ethane, 1,2-bisglycylamido-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin87","CC(C)NCCNC(C)C","InChI=1S/C8H20N2/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3","pKaH1",11.12,0,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"ethane, 1,2-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin87","CC(C)NCCNC(C)C","InChI=1S/C8H20N2/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3","pKaH2",8.26,0,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"ethane, 1,2-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin87","CC(C)NCCNC(C)C","InChI=1S/C8H20N2/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3","pKaH1",10.4,25,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"ethane, 1,2-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin87","CC(C)NCCNC(C)C","InChI=1S/C8H20N2/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3","pKaH2",7.59,25,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"ethane, 1,2-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin88","CNCCNC","InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3","pKaH1",10.16,25,"I=0.25, ""mixed"" constants","E3bg","Approximate","I11",,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin88","CNCCNC","InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3","pKaH2",7.4,25,"I=0.25, ""mixed"" constants","E3bg","Approximate","I11",,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin88","CNCCNC","InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3","pKaH1",10.89,0,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin88","CNCCNC","InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3","pKaH2",8.3,0,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin88","CNCCNC","InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3","pKaH1",10.29,25,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin88","CNCCNC","InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3","pKaH2",7.47,25,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin89","CCCNCCNCCC","InChI=1S/C8H20N2/c1-3-5-9-7-8-10-6-4-2/h9-10H,3-8H2,1-2H3","pKaH1",10.97,0,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"ethane, 1,2-bispropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin89","CCCNCCNCCC","InChI=1S/C8H20N2/c1-3-5-9-7-8-10-6-4-2/h9-10H,3-8H2,1-2H3","pKaH2",8.14,0,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"ethane, 1,2-bispropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin89","CCCNCCNCCC","InChI=1S/C8H20N2/c1-3-5-9-7-8-10-6-4-2/h9-10H,3-8H2,1-2H3","pKaH1",10.27,25,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"ethane, 1,2-bispropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin89","CCCNCCNCCC","InChI=1S/C8H20N2/c1-3-5-9-7-8-10-6-4-2/h9-10H,3-8H2,1-2H3","pKaH2",7.53,25,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"ethane, 1,2-bispropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin90","CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1","InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3","pKaH1",8.64,25,"C between 0.002 and 0.01, as hydrochloride","E3bg","Uncertain","L54",,,"ethane, 1-(p-bromobenzhydryloxy)-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin91","CCC(N)=O","InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)","pKaH1",-0.49,20,,"O6","Approximate","K14",,,"ethane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","~20", +"perrin92","ClCCN(CCCl)CCCl","InChI=1S/C6H12Cl3N/c7-1-4-10(5-2-8)6-3-9/h1-6H2","pKaH1",4.64,0,"I=0.001","E3bg","Approximate","C42",,,"ethane, 1-chloro-2-(bis-2-chloroethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin92","ClCCN(CCCl)CCCl","InChI=1S/C6H12Cl3N/c7-1-4-10(5-2-8)6-3-9/h1-6H2","pKaH1",4.37,25,"I=0.001","E3bg","Approximate","C42",,,"ethane, 1-chloro-2-(bis-2-chloroethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin93","CN(CCCl)CCCl","InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3","pKaH1",6.76,0,"I=0.0025","E3bg","Approximate","C42",,,"ethane, 1-chloro-2-(N-chloroethylmethyl)amino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin93","CN(CCCl)CCCl","InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3","pKaH1",6.43,25,"I=0.0025","E3bg","Approximate","C42",,,"ethane, 1-chloro-2-(N-chloroethylmethyl)amino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin93","CN(CCCl)CCCl","InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3","pKaH1",6.1,,"Neutral molecule hydrolyses rapidly","Rapid O2","Uncertain","H21",,,"ethane, 1-chloro-2-(N-chloroethylmethyl)amino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin94","CCN(CC)CCCl","InChI=1S/C6H14ClN/c1-3-8(4-2)6-5-7/h3-6H2,1-2H3","pKaH1",9.16,0,"I=0.0025","E3bg","Approximate","C42",,,"ethane, 1-chloro-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin94","CCN(CC)CCCl","InChI=1S/C6H14ClN/c1-3-8(4-2)6-5-7/h3-6H2,1-2H3","pKaH1",8.8,25,"I=0.0025","E3bg","Approximate","C42",,,"ethane, 1-chloro-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin95","CCN(Cl)CC","InChI=1S/C4H10ClN/c1-3-6(5)4-2/h3-4H2,1-2H3","pKaH1",1.02,25,"I=0.02 to 0.2, f_HB+ taken equal f for HN(CH3)3+","O5","Approximate","W13",,,"ethane, N-chloro-N-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin96","OCCCNCCCl","InChI=1S/C5H12ClNO/c6-2-4-7-3-1-5-8/h7-8H,1-5H2","pKaH1",7.81,0,"I=0.0025","E3bg","Approximate","C42",,,"ethane, 1-chloro-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin96","OCCCNCCCl","InChI=1S/C5H12ClNO/c6-2-4-7-3-1-5-8/h7-8H,1-5H2","pKaH1",7.48,25,"I=0.0025","E3bg","Approximate","C42",,,"ethane, 1-chloro-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin97","N#CCCN(CCC#N)CCC#N","InChI=1S/C9H12N4/c10-4-1-7-13(8-2-5-11)9-3-6-12/h1-3,7-9H2","pKaH1",1.1,25,,"O6","Uncertain","S75",,,"ethane, 1-cyano-2-(bis-2-cyanoethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin98","N#CCCNCCC#N","InChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2","pKaH1",5.26,25,"C=0.01","E3bg","Approximate","S75",,,"ethane, 1-cyano-2-(2-cyanoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin98","N#CCCNCCC#N","InChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2","pKaH1",5.2,29,"I=0.03 to 0.05","E3bg","Uncertain","S60",,,"ethane, 1-cyano-2-(2-cyanoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin99","CCN(CC)CCC#N","InChI=1S/C7H14N2/c1-3-9(4-2)7-5-6-8/h3-5,7H2,1-2H3","pKaH1",7.6,29,"I~0.03 to 0.05","E3bg","Uncertain","S60",,,"ethane, 1-cyano-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin99","CCN(CC)CCC#N","InChI=1S/C7H14N2/c1-3-9(4-2)7-5-6-8/h3-5,7H2,1-2H3","pKaH1",7.65,25,"I=0.01","E3bg","Approximate","S75",,,"ethane, 1-cyano-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin100","CN(C)CCC#N","InChI=1S/C5H10N2/c1-7(2)5-3-4-6/h3,5H2,1-2H3","pKaH1",7,29,"I~0.03 to 0.05","E3bg","Uncertain","S60",,,"ethane, 1-cyano-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin101","CCN(C#N)CC","InChI=1S/C5H10N2/c1-3-7(4-2)5-6/h3-4H2,1-2H3","pKaH1",-2,25,,"O6","Uncertain","S75",,,"ethane, N-cyano-N-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin102","CC(C)NCCC#N","InChI=1S/C6H12N2/c1-6(2)8-5-3-4-7/h6,8H,3,5H2,1-2H3","pKaH1",8,29,"I~0.03 to 0.05","E3bg","Uncertain","S60",,,"ethane, 1-cyano-2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin103","CCN(CC)CC#N","InChI=1S/C6H12N2/c1-3-8(4-2)6-5-7/h3-4,6H2,1-2H3","pKaH1",4.55,25,"C=0.01","E3bg","Approximate","S75",,,"ethane, N-cyanomethyl-N-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin103","CCN(CC)CC#N","InChI=1S/C6H12N2/c1-3-8(4-2)6-5-7/h3-4,6H2,1-2H3","pKaH1",4.5,29,"I~0.03 to 0.05","E3bg","Uncertain","S60",,,"ethane, N-cyanomethyl-N-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH1",10.712,0,"I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH2",7.564,0,"I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH1",10.383,10,"I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH2",7.266,10,"I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH1",10.075,20,"I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH2",6.985,20,"I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH1",9.928,25,"(Interpolated)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH2",6.848,25,"(Interpolated)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH1",9.784,30,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH2",6.718,30,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH1",9.51,40,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH2",6.463,40,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH1",9.252,50,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH2",6.221,50,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH1",9.005,60,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH2",5.99,60,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH1",10.24,18,"I=0.05 (pk1), =0.013 to 0.029 (pK2)","E3bg","Approximate","B103",," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH2",7.03,18,"I=0.05 (pk1), =0.013 to 0.029 (pK2)","E3bg","Approximate","B103",," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH1",10.39,10,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH2",7.28,10,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH1",10.09,20,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH2",7,20,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH1",9.81,30,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH2",6.79,30,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH1",9.53,40,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH2",6.5,40,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH1",9.87,25,"C=0.005","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH2",6.8,25,"C=0.005","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH1",10.73,0,"I=0.65, ""mixed"" constants","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH2",7.98,0,"I=0.65, ""mixed"" constants","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH1",10.18,25,"I=0.65, ""mixed"" constants","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin104","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH2",7.47,25,"I=0.65, ""mixed"" constants","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin105","NC(=NO)C(N)=NO","InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)","pKaH1",2.98,25,"C=0.005, I~0.006","E3bg","Approximate","P8",,,"ethane, 1,2-diamino-1,2-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin105","NC(=NO)C(N)=NO","InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)","pKaH1",2.95,20,"C=0.03","E3bg","Approximate","W19",,,"ethane, 1,2-diamino-1,2-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin105","NC(=NO)C(N)=NO","InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)","pKa1",11.37,20,"C=0.03","E3bg","Uncertain","W19",,,"ethane, 1,2-diamino-1,2-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","20 (assumed)", +"perrin105","NC(=NO)C(N)=NO","InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)","pKaH1",2.96,20,"C=0.0001, I=0.1","O1","Approximate","W19",,,"ethane, 1,2-diamino-1,2-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin105","NC(=NO)C(N)=NO","InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)","pKa1",11.31,20,"C=0.0001, I=0.1","O1","Uncertain","W19",,,"ethane, 1,2-diamino-1,2-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","20 (assumed)", +"perrin106","CCN(CC)CC","InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","pKaH1",11.48,0,"""Mixed"" constant","E3dg","Uncertain","P10",," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin106","CCN(CC)CC","InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","pKaH1",11.01,18,"I=0.011 to 0.019","E3bg","Approximate","B103",," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin106","CCN(CC)CC","InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","pKaH1",11.43,0,"(c) κ <= 2.0","C2","Approximate","S61",," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin106","CCN(CC)CC","InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","pKaH1",10.75,25,"I=0.003 to 0.005","C2","Approximate","S61",," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin106","CCN(CC)CC","InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","pKaH1",10.78,20,"C=0.04, I=0.01 to 0.14","E3ah","Approximate","F40","Thermodynamic quantities are derived from the results"," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin106","CCN(CC)CC","InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","pKaH1",10.67,25,"C=0.04, I=0.01 to 0.14","E3ah","Approximate","F40","Thermodynamic quantities are derived from the results"," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin106","CCN(CC)CC","InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","pKaH1",10.45,35,"C=0.04, I=0.01 to 0.14","E3ah","Approximate","F40","Thermodynamic quantities are derived from the results"," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin106","CCN(CC)CC","InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","pKaH1",10.21,45,"C=0.04, I=0.01 to 0.14","E3ah","Approximate","F40","Thermodynamic quantities are derived from the results"," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin106","CCN(CC)CC","InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","pKaH1",10.8,25,"I=0.005","E3b","Uncertain","G2",," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin107","CCOC(CN(CC)CC)N(CC)CC","InChI=1S/C12H28N2O/c1-6-13(7-2)11-12(15-10-5)14(8-3)9-4/h12H,6-11H2,1-5H3","pKaH1",10.11,20,"C=0.0025, as hydrochloride","E3bg","Approximate","F3",,,"ethane, 1-diethylamino-2-diethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin107","CCOC(CN(CC)CC)N(CC)CC","InChI=1S/C12H28N2O/c1-6-13(7-2)11-12(15-10-5)14(8-3)9-4/h12H,6-11H2,1-5H3","pKaH2",8.61,20,"C=0.0025, as hydrochloride","E3bg","Approximate","F3",,,"ethane, 1-diethylamino-2-diethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin108","CCN(CC)CCOCCN(C)C","InChI=1S/C10H24N2O/c1-5-12(6-2)8-10-13-9-7-11(3)4/h5-10H2,1-4H3","pKaH1",10.17,20,"C=0.0025, as hydrochloride","E3bg","Approximate","F3",,,"Ethane, 1-diethylamino-2-dimethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin108","CCN(CC)CCOCCN(C)C","InChI=1S/C10H24N2O/c1-5-12(6-2)8-10-13-9-7-11(3)4/h5-10H2,1-4H3","pKaH2",8.38,20,"C=0.0025, as hydrochloride","E3bg","Approximate","F3",,,"Ethane, 1-diethylamino-2-dimethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin109","CCN(CC)CCC(=O)C(c1ccccc1)c1ccccc1","InChI=1S/C20H25NO/c1-3-21(4-2)16-15-19(22)20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,20H,3-4,15-16H2,1-2H3","pKaH1",9.55,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"ethane, 1-diethylamino-2-diphenylmethylcarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin110","CCN(C)CCOCCN(CC)CC","InChI=1S/C11H26N2O/c1-5-12(4)8-10-14-11-9-13(6-2)7-3/h5-11H2,1-4H3","pKaH1",10.12,20,"C=0.0025, as hydrochloride","E3bg","Approximate","F3",,,"ethane, 1-diethylamino-2-ethylmethylaminoethoxy-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin110","CCN(C)CCOCCN(CC)CC","InChI=1S/C11H26N2O/c1-5-12(4)8-10-14-11-9-13(6-2)7-3/h5-11H2,1-4H3","pKaH2",8.46,20,"C=0.0025, as hydrochloride","E3bg","Approximate","F3",,,"ethane, 1-diethylamino-2-ethylmethylaminoethoxy-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin111","CCN(CC)CCO","InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3","pKaH1",9.87,20,"C=0.05","E3bh","Approximate","A61",,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin112","CCN(C)C","InChI=1S/C4H11N/c1-4-5(2)3/h4H2,1-3H3","pKaH1",10.16,20,,"C",,"H23",,,"ethane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin113","CN(C)CCOCCN(C)C","InChI=1S/C8H20N2O/c1-9(2)5-7-11-8-6-10(3)4/h5-8H2,1-4H3","pKaH1",9.77,20,"C=0.0025, as hydrochloride","E3bg","Approximate","F3",,,"ethane, 1-dimethylamino-2-dimethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin113","CN(C)CCOCCN(C)C","InChI=1S/C8H20N2O/c1-9(2)5-7-11-8-6-10(3)4/h5-8H2,1-4H3","pKaH2",8.19,20,"C=0.0025, as hydrochloride","E3bg","Approximate","F3",,,"ethane, 1-dimethylamino-2-dimethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin114","CN(C)CCN(C)CCN(C)C","InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3","pKaH1",9.4,22,"C=0.03, ""mixed"" constants","E3bg, R3b","Uncertain","R33",,,"ethane, 1-dimethylamino-2-(2-dimethylamino)ethylmethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin114","CN(C)CCN(C)CCN(C)C","InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3","pKaH2",8.4,22,"C=0.03, ""mixed"" constants","E3bg, R3b","Uncertain","R33",,,"ethane, 1-dimethylamino-2-(2-dimethylamino)ethylmethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin114","CN(C)CCN(C)CCN(C)C","InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3","pKaH3",2.4,22,"C=0.03, ""mixed"" constants","E3bg, R3b","Uncertain","R33",,,"ethane, 1-dimethylamino-2-(2-dimethylamino)ethylmethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin115","CN(C)CCC(=O)C(c1ccccc1)c1ccccc1","InChI=1S/C18H21NO/c1-19(2)14-13-17(20)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,18H,13-14H2,1-2H3","pKaH1",8.71,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"ethane, 1-dimethylamino-2-diphenylmethylcarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin116","CCN(CC)CCOCN(C)C","InChI=1S/C9H22N2O/c1-5-11(6-2)7-8-12-9-10(3)4/h5-9H2,1-4H3","pKaH1",9.62,20,"C=0.0025, as hydrochloride","E3bg","Approximate","F3",,,"ethane, 1-dimethylamino-2-ethylmethylaminoethoxy-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin116","CCN(CC)CCOCN(C)C","InChI=1S/C9H22N2O/c1-5-11(6-2)7-8-12-9-10(3)4/h5-9H2,1-4H3","pKaH2",7.94,20,"C=0.0025, as hydrochloride","E3bg","Approximate","F3",,,"ethane, 1-dimethylamino-2-ethylmethylaminoethoxy-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin117","CN(C)CCO","InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3","pKaH1",9.31,20,"C=0.05","E3bh","Approximate","A61",,,"ethane, 1-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin118","CNCCOC(c1ccccc1)c1ccccc1","InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3","pKaH1",9.67,0,"I=0.6, ""mixed"" constant","E3bg","Approximate","A64",,,"ethane, 1-diphenylmethoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin118","CNCCOC(c1ccccc1)c1ccccc1","InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3","pKaH1",9.12,25,"I=0.6, ""mixed"" constant","E3bg","Approximate","A64",,,"ethane, 1-diphenylmethoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin118","CNCCOC(c1ccccc1)c1ccccc1","InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3","pKaH1",9,25,"C between 0.002 and 0.01, as hydrochloride","E3bg","Uncertain","L54",,,"ethane, 1-diphenylmethoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin118","CNCCOC(c1ccccc1)c1ccccc1","InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3","pKaH1",8.98,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"ethane, 1-diphenylmethoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin119","CCNCC","InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3","pKaH1",11.09,20,"(c) I=0.05 to 40","E2b","Reliable","E31","Thermodynamic quantities are derived from the results"," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin119","CCNCC","InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3","pKaH1",10.489,40,"(c) I=0.05 to 40","E2b","Reliable","E31","Thermodynamic quantities are derived from the results"," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin119","CCNCC","InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3","pKaH1",11.35,18,"C=0.04","E3bg","Approximate","B103",," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin119","CCNCC","InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3","pKaH1",11.88,0,"(c) κ<=2.0, I=0.006 to 0.008","C2","Approximate","S61",," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin119","CCNCC","InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3","pKaH1",11.04,25,"(c) κ<=2.0, I=0.006 to 0.008","C2","Approximate","S61",," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin119","CCNCC","InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3","pKaH1",10.98,25,"I=0.01","E3bh","Approximate","H16",," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin119","CCNCC","InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3","pKaH1",11.11,20,"C=0.04","E3ah","Approximate","F40","Thermodynamic quantities are derived from the results"," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin119","CCNCC","InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3","pKaH1",10.98,25,"C=0.04","E3ah","Approximate","F40","Thermodynamic quantities are derived from the results"," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin119","CCNCC","InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3","pKaH1",10.76,35,"C=0.04","E3ah","Approximate","F40","Thermodynamic quantities are derived from the results"," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin119","CCNCC","InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3","pKaH1",10.5,45,"C=0.04","E3ah","Approximate","F40","Thermodynamic quantities are derived from the results"," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin119","CCNCC","InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3","pKaH1",11.88,0,"C=0.04","E3dg","Uncertain","P10",," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin119","CCNCC","InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3","pKaH1",11.16,25,"C=0.01","E3dg",,"G21",," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin120","CCN(C)CC","InChI=1S/C5H13N/c1-4-6(3)5-2/h4-5H2,1-3H3","pKaH1",10.46,20,,"C",,"H23",,,"ethane, N-ethyl-N-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin121","OCCNCC(O)O","InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2","pKaH1",8.2906,0,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0","E1ch","Reliable","B73","Thermodynamic quantities are derived from the results"," pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12)","ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin121","OCCNCC(O)O","InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2","pKaH1",8.1734,5,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0","E1ch","Reliable","B73","Thermodynamic quantities are derived from the results"," pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12)","ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin121","OCCNCC(O)O","InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2","pKaH1",8.0674,10,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0","E1ch","Reliable","B73","Thermodynamic quantities are derived from the results"," pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12)","ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin121","OCCNCC(O)O","InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2","pKaH1",7.9632,15,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0","E1ch","Reliable","B73","Thermodynamic quantities are derived from the results"," pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12)","ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin121","OCCNCC(O)O","InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2","pKaH1",7.8611,20,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0","E1ch","Reliable","B73","Thermodynamic quantities are derived from the results"," pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12)","ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin121","OCCNCC(O)O","InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2","pKaH1",7.7624,25,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0","E1ch","Reliable","B73","Thermodynamic quantities are derived from the results"," pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12)","ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin121","OCCNCC(O)O","InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2","pKaH1",7.6661,30,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0","E1ch","Reliable","B73","Thermodynamic quantities are derived from the results"," pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12)","ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin121","OCCNCC(O)O","InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2","pKaH1",7.5707,35,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0","E1ch","Reliable","B73","Thermodynamic quantities are derived from the results"," pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12)","ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin121","OCCNCC(O)O","InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2","pKaH1",7.4773,40,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0","E1ch","Reliable","B73","Thermodynamic quantities are derived from the results"," pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12)","ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin121","OCCNCC(O)O","InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2","pKaH1",7.3875,45,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0","E1ch","Reliable","B73","Thermodynamic quantities are derived from the results"," pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12)","ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin121","OCCNCC(O)O","InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2","pKaH1",7.2992,50,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0","E1ch","Reliable","B73","Thermodynamic quantities are derived from the results"," pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12)","ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin121","OCCNCC(O)O","InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2","pKaH1",7.87,20,"(m), I=0.005 to 0.1 +From ref and extrapolation to m=0","E1ch",,"B34",," pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12)","ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin121","OCCNCC(O)O","InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2","pKaH1",7.77,25,"(m), I=0.005 to 0.1 +From ref and extrapolation to m=0","E1ch",,"B34",," pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12)","ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin121","OCCNCC(O)O","InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2","pKaH1",7.68,30,"(m), I=0.005 to 0.1 +From ref and extrapolation to m=0","E1ch",,"B34",," pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12)","ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin121","OCCNCC(O)O","InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2","pKaH1",7.82,22,"I=0.01","E3ah","Approximate","H16",," pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12)","ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin121","OCCNCC(O)O","InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2","pKaH1",7.75,26,"I=0.01","E3ah","Approximate","H16",," pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12)","ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin121","OCCNCC(O)O","InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2","pKaH1",7.82,20,"I=0.002 to 0.04","E3bh","Approximate","A62",," pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12)","ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin122","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",8.92,23,"I=0.01","E3dh","Approximate","H16",," pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C","ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin122","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",8.97,20,"I=0.002 to 0.04","E3bh","Approximate","A62",," pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C","ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin122","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",9.55,0,"(m), I=0.009 to 0.1","E1ch, R4","Reliable","B88","Thermodynamic quantities are derived from the results"," pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C","ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin122","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",9.404,5,"(m), I=0.009 to 0.1","E1ch, R4","Reliable","B88","Thermodynamic quantities are derived from the results"," pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C","ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin122","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",9.268,10,"(m), I=0.009 to 0.1","E1ch, R4","Reliable","B88","Thermodynamic quantities are derived from the results"," pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C","ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin122","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",9.133,15,"(m), I=0.009 to 0.1","E1ch, R4","Reliable","B88","Thermodynamic quantities are derived from the results"," pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C","ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin122","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",9.005,20,"(m), I=0.009 to 0.1","E1ch, R4","Reliable","B88","Thermodynamic quantities are derived from the results"," pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C","ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin122","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",8.883,25,"(m), I=0.009 to 0.1","E1ch, R4","Reliable","B88","Thermodynamic quantities are derived from the results"," pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C","ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin122","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",8.759,30,"(m), I=0.009 to 0.1","E1ch, R4","Reliable","B88","Thermodynamic quantities are derived from the results"," pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C","ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin122","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",8.632,35,"(m), I=0.009 to 0.1","E1ch, R4","Reliable","B88","Thermodynamic quantities are derived from the results"," pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C","ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin122","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",8.518,40,"(m), I=0.009 to 0.1","E1ch, R4","Reliable","B88","Thermodynamic quantities are derived from the results"," pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C","ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin122","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",8.406,45,"(m), I=0.009 to 0.1","E1ch, R4","Reliable","B88","Thermodynamic quantities are derived from the results"," pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C","ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin122","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",8.297,50,"(m), I=0.009 to 0.1","E1ch, R4","Reliable","B88","Thermodynamic quantities are derived from the results"," pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C","ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin122","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",8.96,25,"(m), I=0.009 to 0.1",,,"C28",," pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C","ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin123","CN(CCO)CCO","InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3","pKaH1",8.52,25,"C=0.005 to 0.1","E1ch, R4","Reliable","S20",,,"ethane, 1-hydroxy-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin123","CN(CCO)CCO","InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3","pKaH1",8.31,35,"C=0.005 to 0.1","E1ch, R4","Reliable","S20",,,"ethane, 1-hydroxy-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin123","CN(CCO)CCO","InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3","pKaH1",8.13,45,"C=0.005 to 0.1","E1ch, R4","Reliable","S20",,,"ethane, 1-hydroxy-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin123","CN(CCO)CCO","InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3","pKaH1",7.87,60,"C=0.005 to 0.1","E1ch, R4","Reliable","S20",,,"ethane, 1-hydroxy-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin123","CN(CCO)CCO","InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3","pKaH1",8.3,,"C=0.005 to 0.1","O2","Uncertain","H21","Thermodynamic quantities are derived from the results",,"ethane, 1-hydroxy-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin124","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKaH1","<1",20,"(c)","E3bg",,"C37","Thermodynamic quantities are derived from the results",,"2-Aminoethyl dihydrogen phosphate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin124","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKa2",10.89,20,"(c)","E3bg","Approximate","C37","Thermodynamic quantities are derived from the results",,"2-Aminoethyl dihydrogen phosphate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin124","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKa1",5.837,5,"(m), I=0.008 to 0.1","E1ch, R4","Reliable","C37","Thermodynamic quantities are derived from the results",,"2-Aminoethyl dihydrogen phosphate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin124","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKa1",5.832,10,"(m), I=0.008 to 0.1","E1ch, R4","Reliable","C37","Thermodynamic quantities are derived from the results",,"2-Aminoethyl dihydrogen phosphate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin124","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKa1",5.831,15,"(m), I=0.008 to 0.1","E1ch, R4","Reliable","C37","Thermodynamic quantities are derived from the results",,"2-Aminoethyl dihydrogen phosphate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin124","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKa1",5.833,20,"(m), I=0.008 to 0.1","E1ch, R4","Reliable","C37","Thermodynamic quantities are derived from the results",,"2-Aminoethyl dihydrogen phosphate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin124","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKa1",5.838,25,"(m), I=0.008 to 0.1","E1ch, R4","Reliable","C37","Thermodynamic quantities are derived from the results",,"2-Aminoethyl dihydrogen phosphate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin124","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKa1",5.845,30,"(m), I=0.008 to 0.1","E1ch, R4","Reliable","C37","Thermodynamic quantities are derived from the results",,"2-Aminoethyl dihydrogen phosphate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin124","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKa1",5.853,35,"(m), I=0.008 to 0.1","E1ch, R4","Reliable","C37","Thermodynamic quantities are derived from the results",,"2-Aminoethyl dihydrogen phosphate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin124","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKa1",5.865,40,"(m), I=0.008 to 0.1","E1ch, R4","Reliable","C37","Thermodynamic quantities are derived from the results",,"2-Aminoethyl dihydrogen phosphate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin124","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKa1",5.879,45,"(m), I=0.008 to 0.1","E1ch, R4","Reliable","C37","Thermodynamic quantities are derived from the results",,"2-Aminoethyl dihydrogen phosphate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin124","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKa1",5.891,50,"(m), I=0.008 to 0.1","E1ch, R4","Reliable","C37","Thermodynamic quantities are derived from the results",,"2-Aminoethyl dihydrogen phosphate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin124","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKa2",10.33,25,"I=0.03, fH+ taken = f+/-(HCl)","E3bg","Approximate","D6",,,"2-Aminoethyl dihydrogen phosphate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin125","NCCOS(=O)(=O)O","InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)","pKa1",9.135,25,"I=0.014, fH+ taken=f+/-(HCl)","E3bg","Reliable","D6",,,"2-Aminoethyl hydrogen sulphate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin126","NCCSCCO","InChI=1S/C4H11NOS/c5-1-3-7-4-2-6/h6H,1-5H2","pKaH1",9.71,10,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"amino-2'-hydroxy-diethyl, sulphide-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin126","NCCSCCO","InChI=1S/C4H11NOS/c5-1-3-7-4-2-6/h6H,1-5H2","pKaH1",9.41,20,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"amino-2'-hydroxy-diethyl, sulphide-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin126","NCCSCCO","InChI=1S/C4H11NOS/c5-1-3-7-4-2-6/h6H,1-5H2","pKaH1",9.12,30,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"amino-2'-hydroxy-diethyl, sulphide-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin126","NCCSCCO","InChI=1S/C4H11NOS/c5-1-3-7-4-2-6/h6H,1-5H2","pKaH1",8.85,40,"I=0.002","E3bg","Approximate","L59","Thermodynamic quantities are derived from the results",,"amino-2'-hydroxy-diethyl, sulphide-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin127","NCCSSCCN","InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2","pKaH1",9.16,20,"I=0.15","E3bg","Uncertain","H38",,,"Bis(2-aminoethyl)disulphide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin127","NCCSSCCN","InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2","pKaH2",8.82,20,"I=0.15","E3bg","Uncertain","H38",,,"Bis(2-aminoethyl)disulphide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin128","CN(C)C(CSCC(N(C)C)N(C)C)N(C)C","InChI=1S/C12H30N4S/c1-13(2)11(14(3)4)9-17-10-12(15(5)6)16(7)8/h11-12H,9-10H2,1-8H3","pKaH1",9.1,22,"C=0.03","E3bg, R3b","Uncertain","R33",,,"Bisdimethylaminoethyl sulphide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin128","CN(C)C(CSCC(N(C)C)N(C)C)N(C)C","InChI=1S/C12H30N4S/c1-13(2)11(14(3)4)9-17-10-12(15(5)6)16(7)8/h11-12H,9-10H2,1-8H3","pKaH2",8,22,"C=0.03","E3bg, R3b","Uncertain","R33",,,"Bisdimethylaminoethyl sulphide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin129","NCCSSCCN","InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2","pKaH1",9.58,30,"I=1, “mixed” constants","E3bg","Uncertain","G34",,,"2,2'-Diaminodiethyl, disulphide-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin129","NCCSSCCN","InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2","pKaH2",8.82,30,"I=1, “mixed” constants","E3bg","Uncertain","G34",,,"2,2'-Diaminodiethyl, disulphide-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin130","NCCSCCN","InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2","pKaH1",10.65,0,"I=1, “mixed” constants","E3bg","Uncertain","G34",,,"2,2'-Diaminodiethyl sulphide","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin130","NCCSCCN","InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2","pKaH2",9.81,0,"I=1, “mixed” constants","E3bg","Uncertain","G34",,,"2,2'-Diaminodiethyl sulphide","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin130","NCCSCCN","InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2","pKaH1",9.64,30,"I=1, “mixed” constants","E3bg","Uncertain","G34",,,"2,2'-Diaminodiethyl sulphide","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin130","NCCSCCN","InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2","pKaH2",8.84,30,"I=1, “mixed” constants","E3bg","Uncertain","G34",,,"2,2'-Diaminodiethyl sulphide","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin130","NCCSCCN","InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2","pKaH1",9.11,50,"I=1, “mixed” constants","E3bg","Uncertain","G34",,,"2,2'-Diaminodiethyl sulphide","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin130","NCCSCCN","InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2","pKaH2",8.28,50,"I=1, “mixed” constants","E3bg","Uncertain","G34",,,"2,2'-Diaminodiethyl sulphide","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin131","C[N+]([O-])(CCCl)CCCl","InChI=1S/C5H11Cl2NO/c1-8(9,4-2-6)5-3-7/h2-5H2,1H3","pKaH1",3.23,37,,,,"A79",,,"Methylbis(2-chloroethyl)amine N-oxide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin133","CC[N+]([O-])(CC)CC","InChI=1S/C6H15NO/c1-4-7(8,5-2)6-3/h4-6H2,1-3H3","pKaH1",5.13,20,,"E",,"N31",,,"Triethylamine N-oxide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin134","CC(=O)NCC(C)C","InChI=1S/C6H13NO/c1-5(2)4-7-6(3)8/h5H,4H2,1-3H3,(H,7,8)","pKaH1",0.01,"<25",,"O6","Uncertain","G30",,,"propane, 1-acetamido-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin134","CC(=O)NCC(C)C","InChI=1S/C6H13NO/c1-5(2)4-7-6(3)8/h5H,4H2,1-3H3,(H,7,8)","pKaH2",-1.98,"<25",,"O6","Uncertain","G30",,,"propane, 1-acetamido-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin135","CC(=O)NC(C)(C)C","InChI=1S/C6H13NO/c1-5(8)7-6(2,3)4/h1-4H3,(H,7,8)","pKaH1",0.32,"<25",,"O6","Uncertain","G30",,,"propane, 2-acetamido-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin136","CC(=O)CCCN(C)C","InChI=1S/C7H15NO/c1-7(9)5-4-6-8(2)3/h4-6H2,1-3H3","pKaH1",9.07,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"propane, 1-acetyl-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin137","CC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C","InChI=1S/C20H25NO/c1-16(15-21(3)4)20(17(2)22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16H,15H2,1-4H3","pKaH1",9.53,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"propane, 1-acetyl-3-dimethylamino-2-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin138","CCCN","InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3","pKaH1",10.708,20,"(c) I=0.05 to 0.2","E2b","Reliable","E31","Thermodynamic quantities are derived from the results"," Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin138","CCCN","InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3","pKaH1",10.047,40,"(c) I=0.05 to 0.2","E2b","Reliable","E31","Thermodynamic quantities are derived from the results"," Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin138","CCCN","InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3","pKaH1",10.69,25,"C=0.01","E3ag","Approximate","S62",," Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin138","CCCN","InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3","pKaH1",10.65,23,"C=0.01","E3bg","Approximate","G20",," Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin138","CCCN","InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3","pKaH1",10.75,25,"C=0.01","E3dg","Approximate","G21",," Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin138","CCCN","InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3","pKaH1",11.58,0,"I not given","E3dg","Uncertain","P10",," Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin139","CC(C)N","InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3","pKaH1",11.54,0,"I not given","E3dg","Uncertain","P10",,,"propane, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin139","CC(C)N","InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3","pKb",3.4,25,"I not given","E3dg","Uncertain","N28",,,"propane, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"B","room_temp.", +"perrin139","CC(C)N","InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3","pKaH1",10.63,,"No details",,"Uncertain","H16",,,"propane, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin140","NCCCNCCCN","InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2","pKaH1",11.7,0,"I=1.0, ""mixed"" constant","E3bg, R3f","Approximate","H25",,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin140","NCCCNCCCN","InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2","pKaH2",8.98,0,"I=1.0, ""mixed"" constant","E3bg, R3f","Approximate","H25",,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin140","NCCCNCCCN","InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2","pKaH3",8.98,0,"I=1.0, ""mixed"" constant","E3bg, R3f","Approximate","H25",,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin140","NCCCNCCCN","InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2","pKaH1",10.12,50,"I=1.0, ""mixed"" constant","E3bg, R3f","Approximate","H25",,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin140","NCCCNCCCN","InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2","pKaH2",9.19,50,"I=1.0, ""mixed"" constant","E3bg, R3f","Approximate","H25",,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin140","NCCCNCCCN","InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2","pKaH3",7.62,50,"I=1.0, ""mixed"" constant","E3bg, R3f","Approximate","H25",,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin141","NCCCCNCCCN","InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2","pKaH1",10.1,22,"C=0.03","E3bg","Uncertain","R33",,,"propane, 1-amino-3-(3-aminopropylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin141","NCCCCNCCCN","InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2","pKaH2",9.1,22,"C=0.03","E3bg","Uncertain","R33",,,"propane, 1-amino-3-(3-aminopropylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin141","NCCCCNCCCN","InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2","pKaH3",6.5,22,"C=0.03","E3bg","Uncertain","R33",,,"propane, 1-amino-3-(3-aminopropylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin142","NCCCBr","InChI=1S/C3H8BrN/c4-2-1-3-5/h1-3,5H2","pKaH1",8.93,21,"Neutral molecule cyclizes rapidly","Rapid E3ag","Uncertain","G19",,,"propane, 1-amino-3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin143","CC(C)(N)C#N","InChI=1S/C4H8N2/c1-4(2,6)3-5/h6H2,1-2H3","pKaH1",5.3,29,"C between 0.05 and 0.1, “mixed” constant","E3bg","Uncertain","S60",,,"propane, 2-amino-2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",8.221,20,"(m) I=0.005 to 0.2 +From ref. and extrapolation to m=0","E3a","Reliable","B31",,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",8.076,25,"(m) I=0.005 to 0.2 +From ref. and extrapolation to m=0","E3a","Reliable","B31",,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",7.937,30,"(m) I=0.005 to 0.2 +From ref. and extrapolation to m=0","E3a","Reliable","B31",,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",8.03,25,"(m) I=0.005 to 0.2 +From ref. and extrapolation to m=0","E3bg","Approximate","G23",,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",8.1,30,"C=0.1, I=1, ""mixed"" constant","E3bg","Approximate","B138",,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",8.85,0,"(m) I=0.008 to 0.1","E1a","Reliable","B30","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",8.6774,5,"(m) I=0.008 to 0.1","E1a","Reliable","B30","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",8.5164,10,"(m) I=0.008 to 0.1","E1a","Reliable","B30","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",8.3616,15,"(m) I=0.008 to 0.1","E1a","Reliable","B30","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",8.2138,20,"(m) I=0.008 to 0.1","E1a","Reliable","B30","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",8.0746,25,"(m) I=0.008 to 0.1","E1a","Reliable","B30","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",7.9344,30,"(m) I=0.008 to 0.1","E1a","Reliable","B30","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",7.8031,35,"(m) I=0.008 to 0.1","E1a","Reliable","B30","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",7.6772,40,"(m) I=0.008 to 0.1","E1a","Reliable","B30","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",7.5543,45,"(m) I=0.008 to 0.1","E1a","Reliable","B30","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",7.4365,50,"(m) I=0.008 to 0.1","E1a","Reliable","B30","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",8.663,5,"(m) I=0.008 to 0.1",,,"D9",,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",8.369,15,"(m) I=0.008 to 0.1",,,"D9",,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",8.079,25,"(m) I=0.008 to 0.1",,,"D9",,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",7.805,35,"(m) I=0.008 to 0.1",,,"D9",,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",7.551,45,"(m) I=0.008 to 0.1",,,"D9",,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin144","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",7.325,55,"(m) I=0.008 to 0.1",,,"D9",,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin145","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",9.6116,0,"(m) I=0.015 to 0.1","E1ch, R4","Reliable","H46","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin145","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",9.4328,5,"(m) I=0.015 to 0.1","E1ch, R4","Reliable","H46","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin145","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",9.2658,10,"(m) I=0.015 to 0.1","E1ch, R4","Reliable","H46","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin145","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",9.1049,15,"(m) I=0.015 to 0.1","E1ch, R4","Reliable","H46","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin145","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",8.9508,20,"(m) I=0.015 to 0.1","E1ch, R4","Reliable","H46","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin145","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",8.8013,25,"(m) I=0.015 to 0.1","E1ch, R4","Reliable","H46","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin145","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",8.6588,30,"(m) I=0.015 to 0.1","E1ch, R4","Reliable","H46","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin145","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",8.5193,35,"(m) I=0.015 to 0.1","E1ch, R4","Reliable","H46","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin145","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",8.3854,40,"(m) I=0.015 to 0.1","E1ch, R4","Reliable","H46","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin145","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",8.2569,45,"(m) I=0.015 to 0.1","E1ch, R4","Reliable","H46","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin145","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",8.1322,50,"(m) I=0.015 to 0.1","E1ch, R4","Reliable","H46","Thermodynamic quantities are derived from the results",,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin145","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",8.79,25,"(m) I=0.015 to 0.1","E",,"E37",,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin145","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",9.377,5,"(m) I=0.015 to 0.1",,,"D9",,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin145","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",9.089,15,"(m) I=0.015 to 0.1",,,"D9",,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin145","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",8.788,25,"(m) I=0.015 to 0.1",,,"D9",,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin145","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",8.504,35,"(m) I=0.015 to 0.1",,,"D9",,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin145","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",8.237,45,"(m) I=0.015 to 0.1",,,"D9",,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin145","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",7.99,55,"(m) I=0.015 to 0.1",,,"D9",,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin145","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",8.8,25,"I=0.028, fH+ taken = f+/-(HCl)","E3bg","Approximate","D6",,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin145","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",8.76,25,"I=0.028, fH+ taken = f+/-(HCl)","E3bg","Approximate","G23",,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin146","CC(C)(C)CN","InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3","pKaH1",10.15,25,"C~=0.03","E3ag","Approximate","S62",,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin146","CC(C)(C)CN","InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3","pKaH1",10.55,16,"C=0.01","E3bg","Approximate","V12",,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin146","CC(C)(C)CN","InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3","pKaH1",10.4,17,"C=0.01","E3dg","Approximate","G21",,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin146","CC(C)(C)CN","InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3","pKaH1",10.24,25,"C=0.01","E3dg","Approximate","G21",,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin146","CC(C)(C)CN","InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3","pKaH1",10.16,20,"C=0.01","E3d","Uncertain","H6",,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin147","CN(C)N=C(N)C(F)(F)C(F)(F)F","InChI=1S/C5H8F5N3/c1-13(2)12-3(11)4(6,7)5(8,9)10/h1-2H3,(H2,11,12)","pKb",10.14,,"No details",,"Uncertain","B131",,,"propane, 1-amino-1-dimethylhydrazono-2,2,3,3,3-pentafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin148","NCCCO","InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2","pKaH1",9.96,25,"C=0.005 to 0.1","E1ch, R4","Reliable","S20",,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin148","NCCCO","InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2","pKaH1",9.65,35,"C=0.005 to 0.1","E1ch, R4","Reliable","S20",,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin148","NCCCO","InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2","pKaH1",9.38,45,"C=0.005 to 0.1","E1ch, R4","Reliable","S20",,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin148","NCCCO","InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2","pKaH1",8.97,60,"C=0.005 to 0.1","E1ch, R4","Reliable","S20",,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin148","NCCCO","InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2","pKaH1",10.17,18,"C=0.01","E3bg","Approximate","G20",,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin148","NCCCO","InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2","pKaH1",9.85,25,"C=0.07","E3bg","Approximate","D38",,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin149","CC(N)CO","InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3","pKaH1",9.43,25,,"E3bg","Approximate","G23",,,"propane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin150","CC(C)(O)CN","InChI=1S/C4H11NO/c1-4(2,6)3-5/h6H,3,5H2,1-2H3","pKaH1",9.25,25,"I=0.5, “mixed” constant","E3bg","Approximate","E2",,,"propane, 1-amino-2-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin151","CC(C)(N)CO","InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3","pKaH1",9.72,25,"I=0.1, ""mixed"" constant","E3bg","Approximate","G23",,,"propane, 2-amino-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin151","CC(C)(N)CO","InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3","pKaH1",9.65,25,"I=0.5, ""mixed"" constant","E3bg","Approximate","E2",,,"propane, 2-amino-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin151","CC(C)(N)CO","InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3","pKaH1",9.71,25,"I=0.1, ""mixed"" constant","E3bg","Uncertain","O5",,,"propane, 2-amino-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin152","CC(C)CN","InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3","pKaH1",10.72,25,"I=0.5, ""mixed"" constant","E3ag","Approximate","B135",," Other measurements: D24, H16, T13","propane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin152","CC(C)CN","InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3","pKaH1",10.4,35,"C=0.0008 to, extrapolation from water, ethanol mixtures","E3ag","Approximate","B135",," Other measurements: D24, H16, T13","propane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin152","CC(C)CN","InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3","pKaH1",10.43,25,"No details","C2","Approximate","H52",," Other measurements: D24, H16, T13","propane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin152","CC(C)CN","InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3","pKaH1",10.51,20,"No details",,,"H6",," Other measurements: D24, H16, T13","propane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin153","CC(C)(C)N","InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3","pKaH1",10.79,16,"C=0.01","E3bg","Approximate","V12",,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin153","CC(C)(C)N","InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3","pKaH1",10.83,18,"C=0.01","E3dg","Approximate","G21",,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin153","CC(C)(C)N","InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3","pKaH1",10.68,25,"C=0.01","E3dg","Approximate","G21",,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin153","CC(C)(C)N","InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3","pKaH1",11.64,0,"I not given","E3dg","Uncertain","P10",,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin153","CC(C)(C)N","InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3","pKaH1",10.4,20,"No details",,"Uncertain","H6",,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin153","CC(C)(C)N","InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3","pKaH1",10.45,,"No details",,"Uncertain","H16",,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin154","NCCC(Cl)(Cl)Cl","InChI=1S/C3H6Cl3N/c4-3(5,6)1-2-7/h1-2,7H2","pKaH1",9.65,20,,,,"N17",,,"propane, 1-amino-3,3,3-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin155","NCCC(F)(F)F","InChI=1S/C3H6F3N/c4-3(5,6)1-2-7/h1-2,7H2","pKaH1",5.3,,"C=0.004","E3bg","Uncertain","H44",,,"propane, 1-amino-3,3,3-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin156","C[Si](C)(C)CCCN","InChI=1S/C6H17NSi/c1-8(2,3)6-4-5-7/h4-7H2,1-3H3","pKaH1",10.73,25,"c- 0.005","E3ag","Approximate","S62",,,"propane, 1-amino-3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin157","CN(C)CCC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1","InChI=1S/C24H25NO/c1-25(2)19-18-24(21-14-8-4-9-15-21,22-16-10-5-11-17-22)23(26)20-12-6-3-7-13-20/h3-17H,18-19H2,1-2H3","pKaH1",9.47,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"propane, 1-benzoyl-3-dimethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin158","CCN(CC)CCC(C(=O)Cc1ccccc1)c1ccccc1","InChI=1S/C21H27NO/c1-3-22(4-2)16-15-20(19-13-9-6-10-14-19)21(23)17-18-11-7-5-8-12-18/h5-14,20H,3-4,15-17H2,1-2H3","pKaH1",9.46,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"propane, 1-benzylcarbonyl-3-diethylamino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin159","CN(C)CCC(C(=O)Cc1ccccc1)c1ccccc1","InChI=1S/C19H23NO/c1-20(2)14-13-18(17-11-7-4-8-12-17)19(21)15-16-9-5-3-6-10-16/h3-12,18H,13-15H2,1-2H3","pKaH1",8.99,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"propane, 1-benzylcarbonyl-3-dimethylamino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin160","CCCN(CCCl)CCCl","InChI=1S/C7H15Cl2N/c1-2-5-10(6-3-8)7-4-9/h2-7H2,1H3","pKaH1",7,0,"I=0.0025","E3bg","Approximate","C42",,,"propane, 1-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin160","CCCN(CCCl)CCCl","InChI=1S/C7H15Cl2N/c1-2-5-10(6-3-8)7-4-9/h2-7H2,1H3","pKaH1",6.68,25,"I=0.0025","E3bg","Approximate","C42",,,"propane, 1-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin161","CC(C)N(CCCl)CCCl","InChI=1S/C7H15Cl2N/c1-7(2)10(5-3-8)6-4-9/h7H,3-6H2,1-2H3","pKaH1",7.28,0,"I=0.0025","E3bg","Approximate","C42",,,"propane, 2-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin161","CC(C)N(CCCl)CCCl","InChI=1S/C7H15Cl2N/c1-7(2)10(5-3-8)6-4-9/h7H,3-6H2,1-2H3","pKaH1",6.98,25,"I=0.0025","E3bg","Approximate","C42",,,"propane, 2-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin162","CCN(CC)CCCN(CC)CC","InChI=1S/C11H26N2/c1-5-12(6-2)10-9-11-13(7-3)8-4/h5-11H2,1-4H3","pKaH1",10.18,25,"C=0.005","E3bg","Approximate","G8",,,"propane, 1,3-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin162","CCN(CC)CCCN(CC)CC","InChI=1S/C11H26N2/c1-5-12(6-2)10-9-11-13(7-3)8-4/h5-11H2,1-4H3","pKaH2",8.2,25,"C=0.005","E3bg","Approximate","G8",,,"propane, 1,3-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin162","CCN(CC)CCCN(CC)CC","InChI=1S/C11H26N2/c1-5-12(6-2)10-9-11-13(7-3)8-4/h5-11H2,1-4H3","pKaH1",9.75,25,"Equation for calculating pKs only approximate","E3b","Uncertain","G2",,,"propane, 1,3-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin162","CCN(CC)CCCN(CC)CC","InChI=1S/C11H26N2/c1-5-12(6-2)10-9-11-13(7-3)8-4/h5-11H2,1-4H3","pKaH2",8.6,25,"Equation for calculating pKs only approximate","E3b","Uncertain","G2",,,"propane, 1,3-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin163","CCN(CC)CC(O)CN(CC)CC","InChI=1S/C11H26N2O/c1-5-12(6-2)9-11(14)10-13(7-3)8-4/h11,14H,5-10H2,1-4H3","pKaH1",9.8,25,"C=0.005","E3bg","Approximate","G8",,,"propane, 1,3-bisdiethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin163","CCN(CC)CC(O)CN(CC)CC","InChI=1S/C11H26N2O/c1-5-12(6-2)9-11(14)10-13(7-3)8-4/h11,14H,5-10H2,1-4H3","pKaH2",7.74,25,"C=0.005","E3bg","Approximate","G8",,,"propane, 1,3-bisdiethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin164","CC(CN(C)C)N(C)C","InChI=1S/C7H18N2/c1-7(9(4)5)6-8(2)3/h7H,6H2,1-5H3","pKaH1",9.49,30,"C=0.01, I=0.5, ""mixed"" constants","E3bg","Approximate","S65",,,"propane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin164","CC(CN(C)C)N(C)C","InChI=1S/C7H18N2/c1-7(9(4)5)6-8(2)3/h7H,6H2,1-5H3","pKaH2",5.4,30,"C=0.01, I=0.5, ""mixed"" constants","E3bg","Approximate","S65",,,"propane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin165","CN(C)CCCN(C)C","InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3","pKaH1",9.8,22,"C=0.03","E3bg","Uncertain","R33",,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin165","CN(C)CCCN(C)C","InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3","pKaH2",7.7,22,"C=0.03","E3bg","Uncertain","R33",,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin166","CCCN(CC(C)O)CC(C)O","InChI=1S/C9H21NO2/c1-4-5-10(6-8(2)11)7-9(3)12/h8-9,11-12H,4-7H2,1-3H3","pKaH1",8.9,,"No details",,"Uncertain","B81",,,"propane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin167","CC(O)CN(CCCN(C)C)CC(C)O","InChI=1S/C11H26N2O2/c1-10(14)8-13(9-11(2)15)7-5-6-12(3)4/h10-11,14-15H,5-9H2,1-4H3","pKaH1",9.2,,"No details",,"Uncertain","B81",,,"propane, 1-(bis-2-hydroxypropyl)amino-3-dimethylamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin167","CC(O)CN(CCCN(C)C)CC(C)O","InChI=1S/C11H26N2O2/c1-10(14)8-13(9-11(2)15)7-5-6-12(3)4/h10-11,14-15H,5-9H2,1-4H3","pKaH2",6.5,,"No details",,"Uncertain","B81",,,"propane, 1-(bis-2-hydroxypropyl)amino-3-dimethylamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin168","CC(C)CN(CC(C)O)CC(C)O","InChI=1S/C10H23NO2/c1-8(2)5-11(6-9(3)12)7-10(4)13/h8-10,12-13H,5-7H2,1-4H3","pKaH1",8.8,,"No details",,"Uncertain","B81",,,"propane, 1-(bis-2-hydroxypropyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin169","CC(O)CN(CC(C)O)C(C)(C)C","InChI=1S/C10H23NO2/c1-8(12)6-11(7-9(2)13)10(3,4)5/h8-9,12-13H,6-7H2,1-5H3","pKaH1",9.4,,"No details",,"Uncertain","B81",,,"propane, 2-(bis-2-hydroxypropyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin170","CCCCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1","InChI=1S/C23H31NO/c1-5-6-17-22(25)23(18-19(2)24(3)4,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,19H,5-6,17-18H2,1-4H3","pKaH1",10.38,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"propane, 1-butylcarbonyl-3-dimethylamino-3-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin171","CCCC(N)=O","InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)","pKaH1",-0.43,20,,"O6","Approximate","K14",,,"propane, 1-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","~20", +"perrin172","CC(C)(C)CC(N)=O","InChI=1S/C6H13NO/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H2,7,8)","pKaH1",-0.32,20,,"O6","Approximate","K14",,,"propane, 1-carbamoyl-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","~20", +"perrin173","CC(C)C(N)=O","InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)","pKaH1",-0.42,20,,"O6","Approximate","K14",,,"propane, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","~20", +"perrin174","CC(C)(C)C(N)=O","InChI=1S/C5H11NO/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)","pKaH1",-0.28,20,,"O6","Approximate","K14",,,"propane, 2-carbamoyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","~20", +"perrin175","CCN(CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1","InChI=1S/C20H25NO2/c1-3-21(4-2)16-15-20(19(22)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3,(H,22,23)","pKaH1",10.59,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"propane, 1-carboxy-3-diethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin176","CC(CC(C(=O)O)(c1ccccc1)c1ccccc1)N(C)C","InChI=1S/C19H23NO2/c1-15(20(2)3)14-19(18(21)22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,14H2,1-3H3,(H,21,22)","pKaH1",10.88,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"propane, 1-carboxy-3-dimethylamino-3-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin177","CCN(CC)CCCC#N","InChI=1S/C8H16N2/c1-3-10(4-2)8-6-5-7-9/h3-6,8H2,1-2H3","pKaH1",9.29,25,"C=0.01","E3bg","Approximate","S75",,,"propane, 1-cyano-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin178","CCN(CC)C(C)(C)C#N","InChI=1S/C8H16N2/c1-5-10(6-2)8(3,4)7-9/h5-6H2,1-4H3","pKaH1",9.13,25,"C=0.01","E3bg","Approximate","S75",,,"propane, 2-cyano-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin178","CCN(CC)C(C)(C)C#N","InChI=1S/C8H16N2/c1-5-10(6-2)8(3,4)7-9/h5-6H2,1-4H3","pKaH1",7.7,"Neutral molecule unstable","Rapid titration",,"Uncertain","R10",,,"propane, 2-cyano-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin179","CCN(CC)CCC(C#N)(c1ccccc1)c1ccccc1","InChI=1S/C20H24N2/c1-3-22(4-2)16-15-20(17-21,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14H,3-4,15-16H2,1-2H3","pKaH1",9.08,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"propane, 1-cyano-3-diethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin180","CN(C)CCC(C#N)(c1ccccc1)c1ccccc1","InChI=1S/C18H20N2/c1-20(2)14-13-18(15-19,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12H,13-14H2,1-2H3","pKaH1",8.26,25,"I=0.013","E3bg","Approximate","B41",,,"propane, 1-cyano-3-dimethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin181","CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1","InChI=1S/C19H22N2/c1-16(14-21(2)3)19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3","pKaH1",7.85,25,"I=0.013","E3bg","Approximate","B41",,,"propane, 1-cyano-3-dimethylamino-2-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin181","CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1","InChI=1S/C19H22N2/c1-16(14-21(2)3)19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3","pKaH1",8.16,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"propane, 1-cyano-3-dimethylamino-2-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin182","CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C","InChI=1S/C19H22N2/c1-16(21(2)3)14-19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3","pKaH1",8.68,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"propane, 1-cyano-3-dimethylamino-3-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin183","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH1",10.76,0,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin183","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH2",7.81,0,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin183","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH1",10,25,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin183","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH2",7.13,25,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin183","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH1",9.97,25,"I=1.3, ""mixed"" constants","E3bh","Approximate","K9",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin183","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH2",7.1,25,"I=1.3, ""mixed"" constants","E3bh","Approximate","K9",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin183","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH1",9.83,30,"I=0.65, ""mixed"" constants","E3ag","Approximate","C8",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin183","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH2",7.07,30,"I=0.65, ""mixed"" constants","E3ag","Approximate","C8",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin183","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH1",10,25,"I=0.5, ""mixed"" constants","E3bg","Approximate","O2",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin183","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH2",7.05,25,"I=0.5, ""mixed"" constants","E3bg","Approximate","O2",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin183","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH1",9.82,25,"I=0.5, ""mixed"" constants",,,"N9",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin183","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH2",6.61,25,"I=0.5, ""mixed"" constants",,,"N9",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH1",10.94,10,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH2",9.03,10,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH1",10.62,20,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH2",8.64,20,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH1",10.32,30,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH2",8.33,30,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH1",9.99,40,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH2",8.02,40,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results"," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH1",10.3,25,"C=0.005","E3bg","Approximate","G8",," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH2",8.29,25,"C=0.005","E3bg","Approximate","G8",," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH1",10.64,20,"I=0.1, ""mixed"" constants","E3bg","Approximate","S30",," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH2",8.88,20,"I=0.1, ""mixed"" constants","E3bg","Approximate","S30",," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH1",11.5,0,"I=0.15, ""mixed"" constants","E3bg","Approximate","C49",," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH2",9.69,0,"I=0.15, ""mixed"" constants","E3bg","Approximate","C49",," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH1",9.95,49,"I=0.15, ""mixed"" constants","E3bg","Approximate","C49",," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH2",8.21,49,"I=0.15, ""mixed"" constants","E3bg","Approximate","C49",," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH1",10.72,25,"I=0.15, ""mixed"" constants","E3bg","Approximate","I14",," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH2",8.98,25,"I=0.15, ""mixed"" constants","E3bg","Approximate","I14",," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH1",10.58,20,"I=0.15","E3bg","Approximate","H38",," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH2",8.94,20,"I=0.15","E3bg","Approximate","H38",," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH1",9.8,25,"C=0.0004 formula for calculating pKs only approximate","E3b","Uncertain","G3",," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin184","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH2",8.8,25,"C=0.0004 formula for calculating pKs only approximate","E3b","Uncertain","G3",," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin185","NCC(CN)CN","InChI=1S/C4H13N3/c5-1-4(2-6)3-7/h4H,1-3,5-7H2","pKaH1",10.51,22,"C=0.04, I=1(KNO3), concentration constants","E3bg","Uncertain","S67",,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22+1", +"perrin185","NCC(CN)CN","InChI=1S/C4H13N3/c5-1-4(2-6)3-7/h4H,1-3,5-7H2","pKaH2",8.86,22,"C=0.04, I=1(KNO3), concentration constants","E3bg","Uncertain","S67",,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22+1", +"perrin185","NCC(CN)CN","InChI=1S/C4H13N3/c5-1-4(2-6)3-7/h4H,1-3,5-7H2","pKaH3",6.9,22,"C=0.04, I=1(KNO3), concentration constants","E3bg","Uncertain","S67",,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22+1", +"perrin186","NC(CC(N)=NO)=NO","InChI=1S/C3H8N4O2/c4-2(6-8)1-3(5)7-9/h8-9H,1H2,(H2,4,6)(H2,5,7)","pKaH1",4.73,25,"C=0.001, I~0.006","E3bg","Uncertain","P8",,,"propane, 1,3-diamino-1,3-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin187","CC(C)(CN)CN","InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3","pKaH1",11.22,0,"I=1.0, ""mixed"" constants","E3bg","Approximate","H25",,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin187","CC(C)(CN)CN","InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3","pKaH2",9.07,0,"I=1.0, ""mixed"" constants","E3bg","Approximate","H25",,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin187","CC(C)(CN)CN","InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3","pKaH1",10.22,30,"I=1.0, ""mixed"" constants","E3bg","Approximate","H25",,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin187","CC(C)(CN)CN","InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3","pKaH2",8.18,30,"I=1.0, ""mixed"" constants","E3bg","Approximate","H25",,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin187","CC(C)(CN)CN","InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3","pKaH1",9.65,50,"I=1.0, ""mixed"" constants","E3bg","Approximate","H25",,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin187","CC(C)(CN)CN","InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3","pKaH2",7.55,50,"I=1.0, ""mixed"" constants","E3bg","Approximate","H25",,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin188","NCC(O)CN","InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2","pKaH1",9.96,10,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin188","NCC(O)CN","InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2","pKaH2",8.12,10,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin188","NCC(O)CN","InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2","pKaH1",9.69,20,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin188","NCC(O)CN","InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2","pKaH2",7.93,20,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin188","NCC(O)CN","InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2","pKaH1",9.42,30,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin188","NCC(O)CN","InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2","pKaH2",7.68,30,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin188","NCC(O)CN","InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2","pKaH1",9.14,40,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin188","NCC(O)CN","InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2","pKaH2",7.38,40,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin188","NCC(O)CN","InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2","pKaH1",10.65,0,"I=1.0, ""mixed ""constants","E3bg","Approximate","G36",,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin188","NCC(O)CN","InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2","pKaH2",9.14,0,"I=1.0, ""mixed ""constants","E3bg","Approximate","G36",,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin188","NCC(O)CN","InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2","pKaH1",9.68,30,"I=1.0, ""mixed ""constants","E3bg","Approximate","G36",,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin188","NCC(O)CN","InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2","pKaH2",8.23,30,"I=1.0, ""mixed ""constants","E3bg","Approximate","G36",,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin188","NCC(O)CN","InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2","pKaH1",9.11,50,"I=1.0, ""mixed ""constants","E3bg","Approximate","G36",,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin188","NCC(O)CN","InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2","pKaH2",7.69,50,"I=1.0, ""mixed ""constants","E3bg","Approximate","G36",,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin188","NCC(O)CN","InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2","pKaH1",9.57,25,"I=1.3, ""mixed"" constants","E3bh","Approximate","K9",,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin188","NCC(O)CN","InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2","pKaH2",7.94,25,"I=1.3, ""mixed"" constants","E3bh","Approximate","K9",,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin189","CC(C)(N)CN","InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3","pKaH1",10.74,0,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin189","CC(C)(N)CN","InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3","pKaH2",7.41,0,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin189","CC(C)(N)CN","InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3","pKaH1",10,25,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin189","CC(C)(N)CN","InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3","pKaH2",6.79,25,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin190","CCOC(=O)C(CCN(CC)CC)(c1ccccc1)c1ccccc1","InChI=1S/C22H29NO2/c1-4-23(5-2)18-17-22(21(24)25-6-3,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16H,4-6,17-18H2,1-3H3","pKaH1",11.59,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"propane, 1-diethylamino-3-ethoxycarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin191","CCN(CC)CCC(C(=N)Nc1ccccc1)c1ccccc1","InChI=1S/C20H27N3/c1-3-23(4-2)16-15-19(17-11-7-5-8-12-17)20(21)22-18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3,(H2,21,22)","pKaH1",9.68,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"propane, 1-diethylamino-3-phenyl-3-phenylamidino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin191","CCN(CC)CCC(C(=N)Nc1ccccc1)c1ccccc1","InChI=1S/C20H27N3/c1-3-23(4-2)16-15-19(17-11-7-5-8-12-17)20(21)22-18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3,(H2,21,22)","pKaH2",7.18,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"propane, 1-diethylamino-3-phenyl-3-phenylamidino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin192","CC(O)CN(CC(C)O)CC(C)O","InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3","pKaH1",7.86,25,"C=0.005 to 0.1","E1ch, R4","Reliable","S20","Thermodynamic quantities are derived from the results",,"propane, 1-di(2-hydroxypropyl)amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin192","CC(O)CN(CC(C)O)CC(C)O","InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3","pKaH1",7.65,35,"C=0.005 to 0.1","E1ch, R4","Reliable","S20","Thermodynamic quantities are derived from the results",,"propane, 1-di(2-hydroxypropyl)amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin192","CC(O)CN(CC(C)O)CC(C)O","InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3","pKaH1",7.34,45,"C=0.005 to 0.1","E1ch, R4","Reliable","S20","Thermodynamic quantities are derived from the results",,"propane, 1-di(2-hydroxypropyl)amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin192","CC(O)CN(CC(C)O)CC(C)O","InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3","pKaH1",7.18,60,"C=0.005 to 0.1","E1ch, R4","Reliable","S20","Thermodynamic quantities are derived from the results",,"propane, 1-di(2-hydroxypropyl)amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin193","CC(C)CN(CC(C)C)CC(C)C","InChI=1S/C12H27N/c1-10(2)7-13(8-11(3)4)9-12(5)6/h10-12H,7-9H2,1-6H3","pKaH1",10.32,,"No details",,"Uncertain","H16",,,"propane, 1-di-isobutylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin194","CCCN(C)C","InChI=1S/C5H13N/c1-4-5-6(2)3/h4-5H2,1-3H3","pKaH1",10.16,20,"C=0.04","C",,"H23",,,"propane, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin194","CCCN(C)C","InChI=1S/C5H13N/c1-4-5-6(2)3/h4-5H2,1-3H3","pKaH1",9.17,,"C=0.04","E3dg","Uncertain","C3",,,"propane, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin195","CC(C)N(C)C","InChI=1S/C5H13N/c1-5(2)6(3)4/h5H,1-4H3","pKaH1",10.47,20,,"C",,"H23",,,"propane, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin196","CN(C)CCCC(=O)C(CCN(C)C)c1ccccc1","InChI=1S/C17H28N2O/c1-18(2)13-8-11-17(20)16(12-14-19(3)4)15-9-6-5-7-10-15/h5-7,9-10,16H,8,11-14H2,1-4H3","pKaH1",8.9,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"propane, 1-dimethylamino-3-(3-dimethylamino-1-phenyl)propylcarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin197","CN(C)CCCN(C)CCCN(C)C","InChI=1S/C11H27N3/c1-12(2)8-6-10-14(5)11-7-9-13(3)4/h6-11H2,1-5H3","pKaH1",10,22,"C=0.03","E3bg","Uncertain","R33",,,"propane, 1-dimethylamino-3-(3-dimethylamino)propylmethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin197","CN(C)CCCN(C)CCCN(C)C","InChI=1S/C11H27N3/c1-12(2)8-6-10-14(5)11-7-9-13(3)4/h6-11H2,1-5H3","pKaH2",9,22,"C=0.03","E3bg","Uncertain","R33",,,"propane, 1-dimethylamino-3-(3-dimethylamino)propylmethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin197","CN(C)CCCN(C)CCCN(C)C","InChI=1S/C11H27N3/c1-12(2)8-6-10-14(5)11-7-9-13(3)4/h6-11H2,1-5H3","pKaH3",7.4,22,"C=0.03","E3bg","Uncertain","R33",,,"propane, 1-dimethylamino-3-(3-dimethylamino)propylmethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin198","CN(C)CCC(c1ccccc1)c1ccccc1","InChI=1S/C17H21N/c1-18(2)14-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3","pKaH1",9.35,25,"I=0.013","E3bg","Approximate","B41",,,"propane, 1-dimethylamino-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin199","CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1","InChI=1S/C20H25NO2/c1-4-23-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3","pKaH1",9.87,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"propane, 1-dimethylamino-3-ethoxycarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin200","CCOC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1","InChI=1S/C21H27NO2/c1-5-24-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3","pKaH1",10.12,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"propane, 1-dimethylamino-3-ethoxycarbonyl-1-methyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin201","CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1","InChI=1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3","pKaH1",9.18,25,"I=0.013","E3bg","Approximate","B41",,,"propane, 1-dimethylamino-3-ethylcarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin201","CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1","InChI=1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3","pKaH1",8.96,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"propane, 1-dimethylamino-3-ethylcarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin202","CC(C)CN(C)C","InChI=1S/C6H15N/c1-6(2)5-7(3)4/h6H,5H2,1-4H3","pKaH1",10.08,20,,"C",,"H23",,,"propane, 1-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin203","CN(C)C(C)(C)C","InChI=1S/C6H15N/c1-6(2,3)7(4)5/h1-5H3","pKaH1",10.69,20,,"C",,"H23",,,"propane, 2-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin204","CN(C)CCC(C(=N)Nc1ccccc1)c1ccccc1","InChI=1S/C18H23N3/c1-21(2)14-13-17(15-9-5-3-6-10-15)18(19)20-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H2,19,20)","pKaH1",8.99,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"propane, 1-dimethylamino-3-phenyl-3-phenylamidino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin204","CN(C)CCC(C(=N)Nc1ccccc1)c1ccccc1","InChI=1S/C18H23N3/c1-21(2)14-13-17(15-9-5-3-6-10-15)18(19)20-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H2,19,20)","pKaH2",7.13,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"propane, 1-dimethylamino-3-phenyl-3-phenylamidino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin205","CCCN(CCC)CCC","InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3","pKaH1",10.65,,"No details",,"Uncertain","H16",,,"propane, 1-dipropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin205","CCCN(CCC)CCC","InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3","pKaH1",10.26,25,"C=0.01, no hydrolysis correction","E3bh","Uncertain","R38",,,"propane, 1-dipropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin206","CC(O)CNCCO","InChI=1S/C5H13NO2/c1-5(8)4-6-2-3-7/h5-8H,2-4H2,1H3","pKaH1",8.81,25,"C=0.005 to 0.1","E1ch, R4","Reliable","S20","Thermodynamic quantities are derived from the results",,"propane, 2-hydroxy-1-hydroxyethylamine-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin206","CC(O)CNCCO","InChI=1S/C5H13NO2/c1-5(8)4-6-2-3-7/h5-8H,2-4H2,1H3","pKaH1",8.57,35,"C=0.005 to 0.1","E1ch, R4","Reliable","S20","Thermodynamic quantities are derived from the results",,"propane, 2-hydroxy-1-hydroxyethylamine-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin206","CC(O)CNCCO","InChI=1S/C5H13NO2/c1-5(8)4-6-2-3-7/h5-8H,2-4H2,1H3","pKaH1",8.35,45,"C=0.005 to 0.1","E1ch, R4","Reliable","S20","Thermodynamic quantities are derived from the results",,"propane, 2-hydroxy-1-hydroxyethylamine-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin206","CC(O)CNCCO","InChI=1S/C5H13NO2/c1-5(8)4-6-2-3-7/h5-8H,2-4H2,1H3","pKaH1",8.05,60,"C=0.005 to 0.1","E1ch, R4","Reliable","S20","Thermodynamic quantities are derived from the results",,"propane, 2-hydroxy-1-hydroxyethylamine-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin207","CC(C)N(CCO)C(C)C","InChI=1S/C8H19NO/c1-7(2)9(5-6-10)8(3)4/h7-8,10H,5-6H2,1-4H3","pKaH1",10.08,20,"C=0.05","E3bh","Approximate","A61",,,"propane, 2-N-(2-hydroxyethyl)-N-isopropylamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin208","CC(O)CN(C)CCO","InChI=1S/C6H15NO2/c1-6(9)5-7(2)3-4-8/h6,8-9H,3-5H2,1-2H3","pKaH1",8.7,,"No details",,"Uncertain","B81",,,"propane, 2-hydroxy-1-(2-hydroxyethylmethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin209","CC(C)=NO","InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3","pKaH1",0.99,40.2,,"Cat","Uncertain","W45",,,"propane, 2-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin210","CC(O)CNC(C)(C)C","InChI=1S/C7H17NO/c1-6(9)5-8-7(2,3)4/h6,8-9H,5H2,1-4H3","pKaH1",10,,"No details",,"Uncertain","B81",,,"propane, 2-(2-hydroxypropylamino)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin211","CC(C)CNCC(C)C","InChI=1S/C8H19N/c1-7(2)5-9-6-8(3)4/h7-9H,5-6H2,1-4H3","pKaH1",10.91,21,"I=0.01","E3ah","Approximate","H16",,,"propane, 1-isobutylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin211","CC(C)CNCC(C)C","InChI=1S/C8H19N/c1-7(2)5-9-6-8(3)4/h7-9H,5-6H2,1-4H3","pKaH1",10.5,,"No details",,"Uncertain","H7",,,"propane, 1-isobutylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin212","CC(C)NC(C)C","InChI=1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3","pKaH1",11.13,21,"I=0.01","E3ah","Approximate","H16",,,"propane, 2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin212","CC(C)NC(C)C","InChI=1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3","pKaH1",10.96,28.5,"I=0.01","E3ah","Approximate","H16",,,"propane, 2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin212","CC(C)NC(C)C","InChI=1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3","pKaH1",11.98,0,"I=0.01","E3dg","Uncertain","P10",,,"propane, 2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin213","CCCNCCC","InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3","pKaH1",11,25,"C=0.01","E3dg","Approximate","G21",,,"propane, 1-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin213","CCCNCCC","InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3","pKaH1",10.91,,"No details given",,"Uncertain","H16",,,"propane, 1-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin213","CCCNCCC","InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3","pKaH1",10.88,25,"C=0.01, no hydrolysis correction","E3bh","Uncertain","R38",,,"propane, 1-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin214","NCC(N)CN","InChI=1S/C3H11N3/c4-1-3(6)2-5/h3H,1-2,4-6H2","pKaH1",9.59,20,"I=0.1, C~0.001, ""mixed"" constants","E3bg","Approximate","P60",,,"propane, 1,2,3-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin214","NCC(N)CN","InChI=1S/C3H11N3/c4-1-3(6)2-5/h3H,1-2,4-6H2","pKaH2",7.95,20,"I=0.1, C~0.001, ""mixed"" constants","E3bg","Approximate","P60",,,"propane, 1,2,3-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin214","NCC(N)CN","InChI=1S/C3H11N3/c4-1-3(6)2-5/h3H,1-2,4-6H2","pKaH3",3.72,20,"I=0.1, C~0.001, ""mixed"" constants","E3bg","Approximate","P60",,,"propane, 1,2,3-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin215","CC(C)NC[Si](C)(C)C","InChI=1S/C7H19NSi/c1-7(2)8-6-9(3,4)5/h7-8H,6H2,1-5H3","pKb",3.2,25,,"E3bg","Uncertain","N28",,,"propane, 2-trimethylsilylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B","room_temp.", +"perrin216","C=CCNCC=C","InChI=1S/C6H11N/c1-3-5-7-6-4-2/h3-4,7H,1-2,5-6H2","pKaH1",9.29,25,"C=0.01","E3dg","Approximate","G21",,,"prop-2-ene, 1-allylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin217","C=CCN","InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2","pKaH1",9.49,25,"C=0.01","E3dg","Approximate","G21",,,"prop-2-ene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin217","C=CCN","InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2","pKaH1",9.53,,"C=0.01",,,"M10",,,"prop-2-ene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin218","NCC=C(Cl)Cl","InChI=1S/C3H5Cl2N/c4-3(5)1-2-6/h1H,2,6H2","pKaH1",9.47,20,,,,"N17",,,"prop-2-ene, 1-amino-3,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin219","C=CCN(CC(C)O)CC(C)O","InChI=1S/C9H19NO2/c1-4-5-10(6-8(2)11)7-9(3)12/h4,8-9,11-12H,1,5-7H2,2-3H3","pKaH1",8.2,,"No details",,"Uncertain","B81",,,"prop-2-ene, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin220","C=CCN(CC=C)CC=C","InChI=1S/C9H15N/c1-4-7-10(8-5-2)9-6-3/h4-6H,1-3,7-9H2","pKaH1",8.31,25,"C=0.01","E3dg","Approximate","G21",,,"prop-2-ene, 1-diallylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin221","C=CCN(C)C","InChI=1S/C5H11N/c1-4-5-6(2)3/h4H,1,5H2,2-3H3","pKaH1",8.64,,"C=0.04","E3dg","Uncertain","C3",,,"prop-2-ene, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin222","C=CCN(C)CC=C","InChI=1S/C7H13N/c1-4-6-8(3)7-5-2/h4-5H,1-2,6-7H2,3H3","pKaH1",8.79,,"No details",,"Uncertain","H7",,,"prop-2-ene, 1-N-methyl-N-allylamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin223","C=CCNC","InChI=1S/C4H9N/c1-3-4-5-2/h3,5H,1,4H2,2H3","pKaH1",10.11,,"No details",,"Uncertain","H7",,,"prop-2-ene, 1-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin225","C#CCN","InChI=1S/C3H5N/c1-2-3-4/h1H,3-4H2","pKaH1",8.15,,,,,"C21",,,"prop-2-yne, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin225","C#CCN","InChI=1S/C3H5N/c1-2-3-4/h1H,3-4H2","pKaH1",8.15,,,,,"M10",,,"prop-2-yne, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin226","C#CCN(C)C","InChI=1S/C5H9N/c1-4-5-6(2)3/h1H,5H2,2-3H3","pKaH1",6.97,,"C=0.04","E3dg","Uncertain","C3",,,"prop-2-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin227","C#CCN(CC#C)CC#C","InChI=1S/C9H9N/c1-4-7-10(8-5-2)9-6-3/h1-3H,7-9H2","pKaH1",3.09,,,,,"C21",,,"prop-2-yne, 1-diprop-2-ynylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin228","C#CCNCC#C","InChI=1S/C6H7N/c1-3-5-7-6-4-2/h1-2,7H,5-6H2","pKaH1",6.1,,,,,"C21",,,"prop-2-yne, 1-prop-2-ynylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin229","CCCCNC(C)=O","InChI=1S/C6H13NO/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8)","pKaH1",0.15,"<25",,"O6","Uncertain","G30",,,"butane, 1-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin229","CCCCNC(C)=O","InChI=1S/C6H13NO/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8)","pKaH2",-2.27,"<25",,"O6","Uncertain","G30",,,"butane, 1-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin230","CCC(C)NC(C)=O","InChI=1S/C6H13NO/c1-4-5(2)7-6(3)8/h5H,4H2,1-3H3,(H,7,8)","pKaH1",0.1,"<25",,"O6","Uncertain","G30",,,"butane, 2-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin231","CC(=O)CCCCN(C)C","InChI=1S/C8H17NO/c1-8(10)6-4-5-7-9(2)3/h4-7H2,1-3H3","pKaH1",9.62,24.5,"C=0.02","E3bg","Approximate","A6",,,"butane, 1-acetyl-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin232","CCCCN","InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3","pKaH1",10.777,20,"(c) I=0.05 to 0.20","E2b","Reliable","E31","Thermodynamic quantities are derived from the results"," Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin232","CCCCN","InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3","pKaH1",10.106,40,"(c) I=0.05 to 0.20","E2b","Reliable","E31","Thermodynamic quantities are derived from the results"," Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin232","CCCCN","InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3","pKaH1",10.72,20,"I=0.01","E3ab","Approximate","H16",," Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin232","CCCCN","InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3","pKaH1",10.61,25,"C=0.0004 to 0.07, extrapolation from water, ethanol mixtures","C2","Approximate","H52",," Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin232","CCCCN","InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3","pKaH1",10.77,16,"C=0.01","E3bg","Approximate","V12",," Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin232","CCCCN","InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3","pKaH1",10.66,25,"C=0.01","E3dg","Approximate","G21",," Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin232","CCCCN","InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3","pKaH1",11.59,0,"I not given, ""mixed"" constant","E3dg","Uncertain","P10",," Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin233","CCC(C)N","InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3","pKaH1",10.56,,"No details",,"Uncertain","H16",,,"butane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin234","CCN(CC)CCCCN","InChI=1S/C8H20N2/c1-3-10(4-2)8-6-5-7-9/h3-9H2,1-2H3","pKaH1",10.3,25,"C=0.0004, equation for calculating only approximate","E3bg","Uncertain","G3",,,"butane, 1-amino-4-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin234","CCN(CC)CCCCN","InChI=1S/C8H20N2/c1-3-10(4-2)8-6-5-7-9/h3-9H2,1-2H3","pKaH2",9.2,25,"C=0.0004, equation for calculating only approximate","E3bg","Uncertain","G3",,,"butane, 1-amino-4-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin235","CN(C)N=C(N)C(F)(F)C(F)(F)C(F)(F)F","InChI=1S/C6H8F7N3/c1-16(2)15-3(14)4(7,8)5(9,10)6(11,12)13/h1-2H3,(H2,14,15)","pKb",10.17,,"No details",,"Uncertain","B131",,,"butane, 1-amino-1-dimethylhydrazono-2,2,3,3,4,4,4-heptafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin236","NCCCCO","InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2","pKaH1",10.35,20,"C=0.01","E3bg","Approximate","G20",,,"butane, 1-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin237","CCC(N)CO","InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3","pKaH1",9.52,25,"I=0.1, ""mixed"" constant","E3bg","Approximate","G23",,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin237","CCC(N)CO","InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3","pKaH1",9.55,25,"I=0.1, ""mixed"" constant","E3ag","Approximate","O5",,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin238","CCC(N)(CO)CO","InChI=1S/C5H13NO2/c1-2-5(6,3-7)4-8/h7-8H,2-4,6H2,1H3","pKaH1",8.8,25,,"E3bg","Approximate","G23",,,"butane, 2-amino-1-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin239","CC(=NO)C(C)(C)N","InChI=1S/C5H12N2O/c1-4(7-8)5(2,3)6/h8H,6H2,1-3H3","pKaH1",9.12,24.2,"I=0.27,""mixed"" constant","E3bg","Approximate","M61",,,"butane, 2-amino-3-hydroxyimino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin240","CCC(C)CN","InChI=1S/C5H13N/c1-3-5(2)4-6/h5H,3-4,6H2,1-2H3","pKaH1",10.64,,"No details",,"Uncertain","H16",,,"butane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin241","CC(C)CCN","InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3","pKaH1",10.71,22,"I=0.01","E3ah","Approximate","H16",," Other measurements: D24, T13","butane, 1-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin241","CC(C)CCN","InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3","pKaH1",10.6,25,"C=0.0008 to 0.04, extrapolation from water, ethanol mixtures","C2","Approximate","H52",," Other measurements: D24, T13","butane, 1-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin242","CCC(C)(C)N","InChI=1S/C5H13N/c1-4-5(2,3)6/h4,6H2,1-3H3","pKaH1",10.92,16,"C=0.01","E3bg","Approximate","V12",,,"butane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin242","CCC(C)(C)N","InChI=1S/C5H13N/c1-4-5(2,3)6/h4,6H2,1-3H3","pKaH1",10.85,19,"C=0.01","E3dg","Approximate","G21",,,"butane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin242","CCC(C)(C)N","InChI=1S/C5H13N/c1-4-5(2,3)6/h4,6H2,1-3H3","pKaH1",10.2,25,"C=0.01","E3dg","Approximate","G21",,,"butane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin243","NCCCC(Cl)(Cl)Cl","InChI=1S/C4H8Cl3N/c5-4(6,7)2-1-3-8/h1-3,8H2","pKaH1",9.93,20,,,,"N17",,,"butane, 1-amino-4,4,4-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin244","CCCCN(CCCl)CCCl","InChI=1S/C8H17Cl2N/c1-2-3-6-11(7-4-9)8-5-10/h2-8H2,1H3","pKaH1",6.95,0,"I=0.0015","E3bg","Approximate","C42",,,"butane, 1-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin244","CCCCN(CCCl)CCCl","InChI=1S/C8H17Cl2N/c1-2-3-6-11(7-4-9)8-5-10/h2-8H2,1H3","pKaH1",6.61,25,"I=0.0015","E3bg","Approximate","C42",,,"butane, 1-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin245","CCCCN(CC(C)O)CC(C)O","InChI=1S/C10H23NO2/c1-4-5-6-11(7-9(2)12)8-10(3)13/h9-10,12-13H,4-8H2,1-3H3","pKaH1",9.3,,"No details",,"Uncertain","B81",,,"butane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin246","CCCCNCCCC","InChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3","pKaH1",11.39,21,"I=0.01","E3ah","Approximate","H16",," Other measurements: R38","butane, 1-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin246","CCCCNCCCC","InChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3","pKaH1",11.25,25,"C=0.01","E3dg","Approximate","G21",," Other measurements: R38","butane, 1-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin247","CCC(C)NC(C)CC","InChI=1S/C8H19N/c1-5-7(3)9-8(4)6-2/h7-9H,5-6H2,1-4H3","pKaH1",11.01,,"No details",,"Uncertain","H7",,,"butane, 2-s-butylamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin248","CC(C)(C)CCC(N)=O","InChI=1S/C7H15NO/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H2,8,9)","pKaH1",-0.44,20,,"O6","Approximate","K14",,,"butane, 1-carbamoyl-3,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","~20", +"perrin249","CCN(CC)CCCCC#N","InChI=1S/C9H18N2/c1-3-11(4-2)9-7-5-6-8-10/h3-7,9H2,1-2H3","pKaH1",10.08,25,"C=000","E3bg","Approximate","S75",,,"butane, 1-cyano-4-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin250","CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C","InChI=1S/C19H22N2/c1-16(21(2)3)14-19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3","pKaH1",8.26,25,"I=0.013","E3bg","Approximate","B41",,,"butane, 1-cyano-3-dimethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin251","NCCCCN","InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2","pKaH1",11.15,10,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin251","NCCCCN","InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2","pKaH2",9.71,10,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin251","NCCCCN","InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2","pKaH1",10.8,20,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin251","NCCCCN","InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2","pKaH2",9.35,20,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin251","NCCCCN","InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2","pKaH1",10.5,30,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin251","NCCCCN","InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2","pKaH2",9.04,30,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin251","NCCCCN","InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2","pKaH1",10.26,40,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin251","NCCCCN","InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2","pKaH2",8.83,40,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin251","NCCCCN","InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2","pKaH1",10.82,20,"I=0.1, ""mixed' constants","E3bg, R3g","Approximate","S30",,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin251","NCCCCN","InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2","pKaH2",9.61,20,"I=0.1, ""mixed' constants","E3bg, R3g","Approximate","S30",,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin251","NCCCCN","InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2","pKaH1",10.19,25,"C=0.005, pKs probably not corrected for overlap","E3bg","Uncertain","G8",,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin251","NCCCCN","InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2","pKaH2",8.78,25,"C=0.005, pKs probably not corrected for overlap","E3bg","Uncertain","G8",,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin252","CC(N)C(C)N","InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3","pKaH1",10.69,0,"[racemic] I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin252","CC(N)C(C)N","InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3","pKaH2",7.6,0,"[racemic] I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin252","CC(N)C(C)N","InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3","pKaH1",10,25,"[racemic] I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin252","CC(N)C(C)N","InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3","pKaH2",6.91,25,"[racemic] I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin253","CC(N)C(C)N","InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3","pKaH1",10.63,0,"[meso] I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin253","CC(N)C(C)N","InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3","pKaH2",7.55,0,"[meso] I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin253","CC(N)C(C)N","InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3","pKaH1",9.97,25,"[meso] I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin253","CC(N)C(C)N","InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3","pKaH2",6.92,25,"[meso] I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin254","NC(CCC(N)=NO)=NO","InChI=1S/C4H10N4O2/c5-3(7-9)1-2-4(6)8-10/h9-10H,1-2H2,(H2,5,7)(H2,6,8)","pKaH1",5.93,25,"C=0.001, I~0.006","E3bg","Approximate","P8",,,"butane, 1,4-diamino-1,4-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin254","NC(CCC(N)=NO)=NO","InChI=1S/C4H10N4O2/c5-3(7-9)1-2-4(6)8-10/h9-10H,1-2H2,(H2,5,7)(H2,6,8)","pKaH2",3.01,25,"C=0.001, I~0.006","E3bg","Uncertain","P8",,,"butane, 1,4-diamino-1,4-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25 (assumed)", +"perrin255","CC(C)(N)C(C)(C)N","InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3","pKaH1",10.73,0,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin255","CC(C)(N)C(C)(C)N","InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3","pKaH2",7.18,0,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin255","CC(C)(N)C(C)(C)N","InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3","pKaH1",10.13,25,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin255","CC(C)(N)C(C)(C)N","InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3","pKaH2",6.56,25,"I=0.65, ""mixed"" constants","E3bg","Approximate","B23",,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin256","CCCCN(CCCC)CCCC","InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3","pKaH1",9.93,25,"I=0.001, extrapolation from water, ethanol mixtures","E3ah","Uncertain","H16",,,"butane, 1-dibutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin256","CCCCN(CCCC)CCCC","InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3","pKaH1",11.04,,"κ=0.2, C<=0.000218","C2","Uncertain","D2",,,"butane, 1-dibutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin257","CCCCN(C)C","InChI=1S/C6H15N/c1-4-5-6-7(2)3/h4-6H2,1-3H3","pKaH1",10.19,20,,"C",,"H23",,,"butane, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin258","CCC(C)N(C)C","InChI=1S/C6H15N/c1-5-6(2)7(3)4/h6H,5H2,1-4H3","pKaH1",10.57,20,,"C",,"H23",,,"butane, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin259","CC(CC(c1ccccc1)c1ccccc1)N(C)C","InChI=1S/C18H23N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3","pKaH1",9.43,25,"I=0.013","E3bg","Approximate","B41",,,"butane, 2-dimethylamino-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin260","CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1","InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3","pKaH1",8.94,25,"I=0.013","E3bg","Approximate","B41",,,"butane, 2-dimethylamino-4-ethylcarbonyl-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin260","CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1","InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3","pKaH1",10.12,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"butane, 2-dimethylamino-4-ethylcarbonyl-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin261","CC(CCN(C)C)NN","InChI=1S/C6H17N3/c1-6(8-7)4-5-9(2)3/h6,8H,4-5,7H2,1-3H3","pKaH1",9.23,20,"C=0.01","E3bg","Approximate","E3",,,"butane, 1-dimethylamino-3-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin261","CC(CCN(C)C)NN","InChI=1S/C6H17N3/c1-6(8-7)4-5-9(2)3/h6,8H,4-5,7H2,1-3H3","pKaH2",5.9,20,"C=0.01","E3bg","Approximate","E3",,,"butane, 1-dimethylamino-3-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin262","N=C(NN)C(F)(F)C(F)(F)C(F)(F)F","InChI=1S/C4H4F7N3/c5-2(6,1(12)14-13)3(7,8)4(9,10)11/h13H2,(H2,12,14)","pKb",10.76,,"No details",,"Uncertain","B131",,,"butane, 1,1,1,2,2,3,3-heptafluoro-4-hydrazino-4-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin263","CC(C)CCNCCC(C)C","InChI=1S/C10H23N/c1-9(2)5-7-11-8-6-10(3)4/h9-11H,5-8H2,1-4H3","pKaH1",10.94,27.8,"I=0.004, extrapolation from water, alcohol mixtures","E3ah","Uncertain","H16",,,"butane, 1-isoamylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin264","CCN(CC)C(C)C=C(c1cccs1)c1cccs1","InChI=1S/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3","pKaH1",8.85,25,"I=0.013","E3bg","Approximate","B42",,,"but-1-ene, 3-diethylamino-1,1-dithienyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin265","CC(C=C(c1ccccc1)c1ccccc1)N(C)C","InChI=1S/C18H21N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-15H,1-3H3","pKaH1",9.21,25,"I=0.013","E3bg","Approximate","B42",,,"but-1-ene, 3-dimethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin266","CC(C=C(c1cccs1)c1cccs1)N(C)C","InChI=1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3","pKaH1",8.9,25,"I=0.013","E3bg","Approximate","B42",,,"but-1-ene, 3-dimethylamino-1,1-dithienyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin267","NCCC=C(Cl)Cl","InChI=1S/C4H7Cl2N/c5-4(6)2-1-3-7/h2H,1,3,7H2","pKaH1",10.12,20,,,,"N17",,,"but-3-ene, 1-amino-4,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin268","C#CCCN(C)C","InChI=1S/C6H11N/c1-4-5-6-7(2)3/h1H,5-6H2,2-3H3","pKaH1",8.25,,"C=0.04","E3dg","Uncertain","C3",,,"but-3-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin270","CCN=CC=CC=CNCC","InChI=1S/C9H16N2/c1-3-10-8-6-5-7-9-11-4-2/h5-10H,3-4H2,1-2H3","pKaH1",11.9,25,,"O1","Approximate","S29",,,"penta-1,3-diene, 1-ethylamino-5-ethylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin272","CCCCCN","InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3","pKaH1",10.71,22,"I=0.01","E3ah","Approximate","H16",," Other measurements: D24, M11","pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin272","CCCCCN","InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3","pKaH1",10.63,25,"C=0.0008 to, 0.05, extrapolation from water, ethanol mixtures","C2","Approximate","H52",," Other measurements: D24, M11","pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin272","CCCCCN","InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3","pKaH1",10.64,25,"C=0.01","E3dg","Approximate","G21",," Other measurements: D24, M11","pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin272","CCCCCN","InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3","pKaH1",10.57,25,"C=0.01, no hydrolysis correction","E3bh","Uncertain","R38",," Other measurements: D24, M11","pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin273","CCC(N)CC","InChI=1S/C5H13N/c1-3-5(6)4-2/h5H,3-4,6H2,1-2H3","pKaH1",10.59,17,"C=0.01","E3dg","Approximate","G21",,,"pentane, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin273","CCC(N)CC","InChI=1S/C5H13N/c1-3-5(6)4-2/h5H,3-4,6H2,1-2H3","pKaH1",10.42,25,"C=0.01","E3dg","Approximate","G21",,,"pentane, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin274","NCCCCCBr","InChI=1S/C5H12BrN/c6-4-2-1-3-5-7/h1-5,7H2","pKaH1",9.62,21,"Neutral molecule cyclizes rapidly","Rapid E3ag","Uncertain","G19",,,"pentane, 1-amino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin275","CCN(CC)CCCC(C)N","InChI=1S/C9H22N2/c1-4-11(5-2)8-6-7-9(3)10/h9H,4-8,10H2,1-3H3","pKaH1",10.1,25,"C=0.0004, equation for calculating pKs only approximate","E3bg","Uncertain","G3",,,"pentane, 2-amino-5-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin275","CCN(CC)CCCC(C)N","InChI=1S/C9H22N2/c1-4-11(5-2)8-6-7-9(3)10/h9H,4-8,10H2,1-3H3","pKaH2",9.55,25,"C=0.0004, equation for calculating pKs only approximate","E3bg","Uncertain","G3",,,"pentane, 2-amino-5-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin276","CC(C)C(N)C(C)C","InChI=1S/C7H17N/c1-5(2)7(8)6(3)4/h5-7H,8H2,1-4H3","pKaH1",10.4,17,"C=0.01","E3dg","Approximate","G21",,,"pentane, 3-amino-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin276","CC(C)C(N)C(C)C","InChI=1S/C7H17N/c1-5(2)7(8)6(3)4/h5-7H,8H2,1-4H3","pKaH1",10.23,25,"C=0.01","E3dg","Approximate","G21",,,"pentane, 3-amino-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin277","CCC(N)(CC)CC","InChI=1S/C7H17N/c1-4-7(8,5-2)6-3/h4-6,8H2,1-3H3","pKaH1",10.74,18,"C=0.01","E3dg","Approximate","G21",,,"pentane, 3-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin277","CCC(N)(CC)CC","InChI=1S/C7H17N/c1-4-7(8,5-2)6-3/h4-6,8H2,1-3H3","pKaH1",10.59,25,"C=0.01","E3dg","Approximate","G21",,,"pentane, 3-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin277","CCC(N)(CC)CC","InChI=1S/C7H17N/c1-4-7(8,5-2)6-3/h4-6,8H2,1-3H3","pKaH1",10.97,18,"C=0.01","E3bg","Approximate","V12",,,"pentane, 3-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin278","NCCCCCO","InChI=1S/C5H13NO/c6-4-2-1-3-5-7/h7H,1-6H2","pKaH1",10.46,23,"C=000","E3bg","Approximate","G20",,,"pentane, 1-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin279","CCC(C)(N)CC","InChI=1S/C6H15N/c1-4-6(3,7)5-2/h4-5,7H2,1-3H3","pKaH1",11.01,16,"C=0.01","E3bg","Approximate","V12",,,"pentane, 3-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin279","CCC(C)(N)CC","InChI=1S/C6H15N/c1-4-6(3,7)5-2/h4-5,7H2,1-3H3","pKaH1",10.78,18,"C=0.01","E3dg","Approximate","G21",,,"pentane, 3-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin279","CCC(C)(N)CC","InChI=1S/C6H15N/c1-4-6(3,7)5-2/h4-5,7H2,1-3H3","pKaH1",10.63,25,"C=0.01","E3dg","Approximate","G21",,,"pentane, 3-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin280","NCCCCC(Cl)(Cl)Cl","InChI=1S/C5H10Cl3N/c6-5(7,8)3-1-2-4-9/h1-4,9H2","pKaH1",10.12,20,,,,"N17",,,"pentane, 1-amino-5,5,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin281","CC(C)(C)CC(C)(C)N","InChI=1S/C8H19N/c1-7(2,3)6-8(4,5)9/h6,9H2,1-5H3","pKaH1",10.84,20,"C=0.01","E3dg","Approximate","G21",,,"pentane, 2-amino-2,4,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin281","CC(C)(C)CC(C)(C)N","InChI=1S/C8H19N/c1-7(2,3)6-8(4,5)9/h6,9H2,1-5H3","pKaH1",10.73,25,"C=0.01","E3dg","Approximate","G21",,,"pentane, 2-amino-2,4,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin282","CCCCCNCCCCC","InChI=1S/C10H23N/c1-3-5-7-9-11-10-8-6-4-2/h11H,3-10H2,1-2H3","pKaH1",11.16,26,"I=0.002, extrapolation from water, alcohol mixtures","E3ah","Uncertain","H16",,,"pentane, 1-amylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin283","CCCCNCC(F)(F)C(F)(F)C(F)(F)CNCCCC","InChI=1S/C13H24F6N2/c1-3-5-7-20-9-11(14,15)13(18,19)12(16,17)10-21-8-6-4-2/h20-21H,3-10H2,1-2H3","pKb1",6.93,"not_stated","C=0.002, temperature and method of pK calculation not stated","E3bg","Uncertain","M13",,,"pentane, 1,5-bis-n-butylamino-2,2,3,3,4,4-hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin283","CCCCNCC(F)(F)C(F)(F)C(F)(F)CNCCCC","InChI=1S/C13H24F6N2/c1-3-5-7-20-9-11(14,15)13(18,19)12(16,17)10-21-8-6-4-2/h20-21H,3-10H2,1-2H3","pKb2",8.31,"not_stated","C=0.002, temperature and method of pK calculation not stated","E3bg","Uncertain","M13",,,"pentane, 1,5-bis-n-butylamino-2,2,3,3,4,4-hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin284","CC(C)(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)(C)C","InChI=1S/C13H24F6N2/c1-9(2,3)20-7-11(14,15)13(18,19)12(16,17)8-21-10(4,5)6/h20-21H,7-8H2,1-6H3","pKb1",7.11,"not_stated","C=0.002, temperature and method of pK calculation not stated","E3bg","Uncertain","M13",,,"pentane, 1,5-bis-t-butylamino-2,2,3,3,4,4-hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin284","CC(C)(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)(C)C","InChI=1S/C13H24F6N2/c1-9(2,3)20-7-11(14,15)13(18,19)12(16,17)8-21-10(4,5)6/h20-21H,7-8H2,1-6H3","pKb2",8.08,"not_stated","C=0.002, temperature and method of pK calculation not stated","E3bg","Uncertain","M13",,,"pentane, 1,5-bis-t-butylamino-2,2,3,3,4,4-hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin285","CCCCCN(CC(C)O)CC(C)O","InChI=1S/C11H25NO2/c1-4-5-6-7-12(8-10(2)13)9-11(3)14/h10-11,13-14H,4-9H2,1-3H3","pKaH1",9,,"No details",,"Uncertain","B81",,,"pentane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin286","CCN(CC)CCCCCC#N","InChI=1S/C10H20N2/c1-3-12(4-2)10-8-6-5-7-9-11/h3-8,10H2,1-2H3","pKaH1",10.46,25,"C=0.01","E3bg","Approximate","S75",,,"pentane, 1-cyano-5-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin287","NCCCCCN","InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2","pKaH1",10.25,25,"C=0.005 probably not corrected for overlap","E3bg","Uncertain","G8",,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin287","NCCCCCN","InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2","pKaH2",9.13,25,"C=0.005 probably not corrected for overlap","E3bg","Uncertain","G8",,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin287","NCCCCCN","InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2","pKaH1",10.96,20,"I=0.1, ""mixed"" constants","E3bg, R3g","Uncertain","S30",,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin287","NCCCCCN","InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2","pKaH2",10.02,20,"I=0.1, ""mixed"" constants","E3bg, R3g","Uncertain","S30",,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin288","CC(C)C(C(C)C)N(C)C","InChI=1S/C9H21N/c1-7(2)9(8(3)4)10(5)6/h7-9H,1-6H3","pKaH1",10.06,20,"C=0.002","E3dg","Approximate","G21",,,"pentane, 2,4-dimethyl-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin288","CC(C)C(C(C)C)N(C)C","InChI=1S/C9H21N/c1-7(2)9(8(3)4)10(5)6/h7-9H,1-6H3","pKaH1",9.96,25,"C=0.002","E3dg","Approximate","G21",,,"pentane, 2,4-dimethyl-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin289","CC(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)C","InChI=1S/C11H20F6N2/c1-7(2)18-5-9(12,13)11(16,17)10(14,15)6-19-8(3)4/h7-8,18-19H,5-6H2,1-4H3","pKb1",6.99,"not_stated","C=0.002, temperature and method of pK calculation not stated","E3bg","Uncertain","M13",,,"pentane, 2,2,3,3,4,4-hexafluoro-1,5-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin289","CC(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)C","InChI=1S/C11H20F6N2/c1-7(2)18-5-9(12,13)11(16,17)10(14,15)6-19-8(3)4/h7-8,18-19H,5-6H2,1-4H3","pKb2",8.28,"not_stated","C=0.002, temperature and method of pK calculation not stated","E3bg","Uncertain","M13",,,"pentane, 2,2,3,3,4,4-hexafluoro-1,5-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin290","CNCC(F)(F)C(F)(F)C(F)(F)CNC","InChI=1S/C7H12F6N2/c1-14-3-5(8,9)7(12,13)6(10,11)4-15-2/h14-15H,3-4H2,1-2H3","pKb1",7.18,"not_stated","C=0.002, temperature and method of pK calculation not stated","E3bg","Uncertain","M13",,,"pentane, 2,2,3,3,4,4-hexafluoro-1,5-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin290","CNCC(F)(F)C(F)(F)C(F)(F)CNC","InChI=1S/C7H12F6N2/c1-14-3-5(8,9)7(12,13)6(10,11)4-15-2/h14-15H,3-4H2,1-2H3","pKb2",8.3,"not_stated","C=0.002, temperature and method of pK calculation not stated","E3bg","Uncertain","M13",,,"pentane, 2,2,3,3,4,4-hexafluoro-1,5-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin291","CC(=CC(C)=Nc1ccccc1)Nc1ccccc1","InChI=1S/C17H18N2/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17/h3-13,18H,1-2H3","pKaH1",7.2,25,"I=0.0014, sparingly soluble, hydrolyses rapidly","Rapid E3bh","Uncertain","S29",,,"pent-2-ene, 2-anilino-4-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin292","C#CCCCN(C)C","InChI=1S/C7H13N/c1-4-5-6-7-8(2)3/h1H,5-7H2,2-3H3","pKaH1",8.8,,"C=0.04","E3dg","Uncertain","C3",,,"pent-4-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin293","CCCCCCN","InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3","pKaH1",10.64,25,"C=0.0008 to 0.05, extrapolation from water, ethanol mixtures","C2","Approximate","H52",,,"hexane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin293","CCCCCCN","InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3","pKaH1",10.56,25,"C=0.02","E3dg","Approximate","D24",,,"hexane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin293","CCCCCCN","InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3","pKaH1",11.62,0,"I not given","E3ag","Uncertain","P10",,,"hexane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin294","NCCCCCCBr","InChI=1S/C6H14BrN/c7-5-3-1-2-4-6-8/h1-6,8H2","pKaH1",10.6,21,"Neutral molecule cyclizes rapidly","Rapid E3ag","Uncertain","G19",,,"hexane, 1-amino-6-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin295","CN(C)N=C(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F","InChI=1S/C8H8F11N3/c1-22(2)21-3(20)4(9,10)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H3,(H2,20,21)","pKb",10.18,,"No details",,"Uncertain","B131",,,"hexane, 1-amino-dimethylhydrazono-undecafluoro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin296","NCCCCCCO","InChI=1S/C6H15NO/c7-5-3-1-2-4-6-8/h8H,1-7H2","pKaH1",10.6,21,"C=0.01","E3bg","Approximate","G20",,,"hexane, 1-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin297","CC(=NO)C(C)(C)CCCN","InChI=1S/C8H18N2O/c1-7(10-11)8(2,3)5-4-6-9/h11H,4-6,9H2,1-3H3","pKaH1",9.14,24.2,"I=0.27, ""mixed"" constant","E3bg","Approximate","M61",,,"hexane, 1-amino-5-hydroxyimino-4,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin298","CCCCNCCCCCCNCCCC","InChI=1S/C14H32N2/c1-3-5-11-15-13-9-7-8-10-14-16-12-6-4-2/h15-16H,3-14H2,1-2H3","pKb1",2.72,"not_stated","C=0.002, temperature and method of pK calculation not stated","E3bg","Uncertain","M13",,,"hexane, 1,6-bis-n-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin298","CCCCNCCCCCCNCCCC","InChI=1S/C14H32N2/c1-3-5-11-15-13-9-7-8-10-14-16-12-6-4-2/h15-16H,3-14H2,1-2H3","pKb2",2.91,"not_stated","C=0.002, temperature and method of pK calculation not stated","E3bg","Uncertain","M13",,,"hexane, 1,6-bis-n-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin299","CC(C)(C)NCCCCCCNC(C)(C)C","InChI=1S/C14H32N2/c1-13(2,3)15-11-9-7-8-10-12-16-14(4,5)6/h15-16H,7-12H2,1-6H3","pKb1",2.98,"not_stated","C=0.002, temperature and method of pK calculation not stated","E3bg","Uncertain","M13",,,"hexane, 1,6-bis-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin299","CC(C)(C)NCCCCCCNC(C)(C)C","InChI=1S/C14H32N2/c1-13(2,3)15-11-9-7-8-10-12-16-14(4,5)6/h15-16H,7-12H2,1-6H3","pKb2",3,"not_stated","C=0.002, temperature and method of pK calculation not stated","E3bg","Uncertain","M13",,,"hexane, 1,6-bis-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin300","CCCCCCN(CC(C)O)CC(C)O","InChI=1S/C12H27NO2/c1-4-5-6-7-8-13(9-11(2)14)10-12(3)15/h11-12,14-15H,4-10H2,1-3H3","pKaH1",8.5,,"No details",,"Uncertain","B81",,,"hexane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin301","CC(C)NCCCCCCNC(C)C","InChI=1S/C12H28N2/c1-11(2)13-9-7-5-6-8-10-14-12(3)4/h11-14H,5-10H2,1-4H3","pKb1",2.79,"not_stated","C=0.002, temperature and method of pK calculation not stated","E3bg","Uncertain","M13",,,"hexane, 1,6-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin301","CC(C)NCCCCCCNC(C)C","InChI=1S/C12H28N2/c1-11(2)13-9-7-5-6-8-10-14-12(3)4/h11-14H,5-10H2,1-4H3","pKb2",3.06,"not_stated","C=0.002, temperature and method of pK calculation not stated","E3bg","Uncertain","M13",,,"hexane, 1,6-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin302","NCCCCCCN","InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2","pKaH1",11.857,0,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results",,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin302","NCCCCCCN","InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2","pKaH2",10.762,0,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results",,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin302","NCCCCCCN","InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2","pKaH1",11.468,10,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results",,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin302","NCCCCCCN","InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2","pKaH2",10.375,10,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results",,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin302","NCCCCCCN","InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2","pKaH1",11.105,20,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results",,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin302","NCCCCCCN","InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2","pKaH2",10.014,20,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results",,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin302","NCCCCCCN","InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2","pKaH1",10.93,25,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2) +(Interpolated)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results",,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin302","NCCCCCCN","InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2","pKaH2",9.83,25,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2) +(Interpolated)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results",,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin302","NCCCCCCN","InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2","pKaH1",10.763,30,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results",,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin302","NCCCCCCN","InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2","pKaH2",9.674,30,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results",,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin302","NCCCCCCN","InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2","pKaH1",10.441,40,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results",,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin302","NCCCCCCN","InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2","pKaH2",9.354,40,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results",,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin302","NCCCCCCN","InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2","pKaH1",10.137,50,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results",,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin302","NCCCCCCN","InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2","pKaH2",9.052,50,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results",,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin302","NCCCCCCN","InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2","pKaH1",9.85,60,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results",,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin302","NCCCCCCN","InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2","pKaH2",8.767,60,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)","E2b","Reliable","E36","Thermodynamic quantities are derived from the results",,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin303","CCCCCCNCCCCCC","InChI=1S/C12H27N/c1-3-5-7-9-11-13-12-10-8-6-4-2/h13H,3-12H2,1-2H3","pKaH1",11.01,25,"C=0.0008 to 0.03, extrapolation from water, ethanol mixtures","C2","Approximate","H52",,,"hexane, 1-hexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin304","N=C(NN)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F","InChI=1S/C6H4F11N3/c7-2(8,1(18)20-19)3(9,10)4(11,12)5(13,14)6(15,16)17/h19H2,(H2,18,20)","pKb",10.83,,"No details",,"Uncertain","B131",,,"hexane, undecafluoro-1-hydrazino-1-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin305","C#CCCCCN(C)C","InChI=1S/C8H15N/c1-4-5-6-7-8-9(2)3/h1H,5-8H2,2-3H3","pKaH1",9.16,,"C=0.04","E3dg","Uncertain","C3",,,"hex-5-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin306","CCCCCCCN","InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3","pKaH1",10.66,25,"C=0.0008 to 0.02, extrapolation from water, ethanol mixtures","C2","Approximate","H52",,,"heptane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin307","CCCCCC(C)N","InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3","pKaH1",11.13,19,"C=0.005, extrapolation from water, ethanol mixtures","E3bg","Approximate","V12",,,"heptane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin307","CCCCCC(C)N","InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3","pKaH1",10.8,19,"C=0.01","E3dg","Approximate","G21",,,"heptane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin307","CCCCCC(C)N","InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3","pKaH1",10.67,25,"C=0.01","E3dg","Approximate","G21",,,"heptane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin308","CCCCCC(C)(C)N","InChI=1S/C8H19N/c1-4-5-6-7-8(2,3)9/h4-7,9H2,1-3H3","pKaH1",10.92,16,"C=0.01","E3bg","Approximate","V12",,,"heptane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin308","CCCCCC(C)(C)N","InChI=1S/C8H19N/c1-4-5-6-7-8(2,3)9/h4-7,9H2,1-3H3","pKaH1",10.71,18,"C=0.01","E3dg","Approximate","G21",,,"heptane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin308","CCCCCC(C)(C)N","InChI=1S/C8H19N/c1-4-5-6-7-8(2,3)9/h4-7,9H2,1-3H3","pKaH1",10.56,25,"C=0.01","E3dg","Approximate","G21",,,"heptane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin309","CC(C)CCCC(C)N","InChI=1S/C8H19N/c1-7(2)5-4-6-8(3)9/h7-8H,4-6,9H2,1-3H3","pKaH1",10.28,25,"C=0.0006 to 0.002","E3d","Uncertain","L14",,,"heptane, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin310","CCCCC(CC)CON(C(C)(C)O)C(C)(C)O","InChI=1S/C14H31NO3/c1-7-9-10-12(8-2)11-18-15(13(3,4)16)14(5,6)17/h12,16-17H,7-11H2,1-6H3","pKaH1",7.7,,"No details",,"Uncertain","B81",,,"heptane, 3-(bis-2-hydroxypropyl)amino-oxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin311","CCCCCC(C)NC","InChI=1S/C8H19N/c1-4-5-6-7-8(2)9-3/h8-9H,4-7H2,1-3H3","pKaH1",10.99,17,"C=0.005","E3dg","Approximate","G21",,,"heptane, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin311","CCCCCC(C)NC","InChI=1S/C8H19N/c1-4-5-6-7-8(2)9-3/h8-9H,4-7H2,1-3H3","pKaH1",10.82,25,"C=0.005","E3dg","Approximate","G21",,,"heptane, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin313","CCCCCCCCN","InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3","pKaH1",10.65,25,"C=0.0008 to 0.02, extrapolation from water, ethanol mixtures","C2","Approximate","H52",,,"octane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin313","CCCCCCCCN","InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3","pKaH1",11.18,18.5,"C=0.005, extrapolation from water, ethanol mixtures","E3bg","Approximate","V12",,,"octane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin313","CCCCCCCCN","InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3","pKaH1",10.7,19,"C=0.005","E3dg","Approximate","G21",,,"octane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin313","CCCCCCCCN","InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3","pKaH1",10.57,25,"C=0.005","E3dg","Approximate","G21",,,"octane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin314","CCCCCCC(C)N","InChI=1S/C8H19N/c1-3-4-5-6-7-8(2)9/h8H,3-7,9H2,1-2H3","pKaH1",10.49,25,"C=0.02","E3dg","Approximate","D24",,,"octane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin315","CC(=NO)C(C)(C)CCCCCN","InChI=1S/C10H22N2O/c1-9(12-13)10(2,3)7-5-4-6-8-11/h13H,4-8,11H2,1-3H3","pKaH1",9.12,24.2,"I=0.27, ""mixed"" constant","E3bg","Approximate","M61",,,"octane, 1-amino-7-hydroxyimino-6,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin316","CCCCCC(O)C(C)(C)N","InChI=1S/C9H21NO/c1-4-5-6-7-8(11)9(2,3)10/h8,11H,4-7,10H2,1-3H3","pKaH1",9.85,25,"C=0.0006 to 0.002","E3d","Uncertain","L14",,,"octane, 2-amino-3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin317","CCCCCCCCN(CC(C)O)CC(C)O","InChI=1S/C14H31NO2/c1-4-5-6-7-8-9-10-15(11-13(2)16)12-14(3)17/h13-14,16-17H,4-12H2,1-3H3","pKaH1",8.3,,"No details",,"Uncertain","B81",,,"octane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin318","NCCCCCCCCN","InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2","pKaH1",11,20,"Ref. from S22",,"Uncertain","R33",,,"octane, 1,8-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin318","NCCCCCCCCN","InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2","pKaH2",10.1,20,"Ref. from S22",,"Uncertain","R33",,,"octane, 1,8-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin319","CC(=NO)C(C)(C)C(N)C(N)C(C)(C)C(C)=NO","InChI=1S/C12H26N4O2/c1-7(15-17)11(3,4)9(13)10(14)12(5,6)8(2)16-18/h9-10,17-18H,13-14H2,1-6H3","pKaH1",8.34,24.2,"I=0.27, “mixed” constants","E3bg","Approximate","M61",,,"octane, 4,5-diamino-2,7-bishydroxyimino-3,3,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin319","CC(=NO)C(C)(C)C(N)C(N)C(C)(C)C(C)=NO","InChI=1S/C12H26N4O2/c1-7(15-17)11(3,4)9(13)10(14)12(5,6)8(2)16-18/h9-10,17-18H,13-14H2,1-6H3","pKaH2",5.58,24.2,"I=0.27, “mixed” constants","E3bg","Approximate","M61",,,"octane, 4,5-diamino-2,7-bishydroxyimino-3,3,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin320","CCCCCCCCNCCCCCCCC","InChI=1S/C16H35N/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3","pKaH1",11.01,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures","C2","Approximate","H52",,,"octane, 1-octylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin321","CCCCCCCCCN","InChI=1S/C9H21N/c1-2-3-4-5-6-7-8-9-10/h2-10H2,1H3","pKaH1",10.64,25,"C=0.0008 to 0.02, extrapolation from water, ethanol mixtures","C2","Approximate","H52",,,"Nonane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin322","CCCCCCCCCCN","InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3","pKaH1",10.64,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures","C2","Approximate","H52",,,"decane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin323","CCCCCCCCCCN(CC(C)O)CC(C)O","InChI=1S/C16H35NO2/c1-4-5-6-7-8-9-10-11-12-17(13-15(2)18)14-16(3)19/h15-16,18-19H,4-14H2,1-3H3","pKaH1",7.6,,"No details",,"Uncertain","B81",,,"decane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin324","CCCCCCCCCCCN","InChI=1S/C11H25N/c1-2-3-4-5-6-7-8-9-10-11-12/h2-12H2,1H3","pKaH1",10.63,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures","C2","Approximate","H52",,,"undecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin325","CCCCCCCCCCCCN","InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3","pKaH1",10.63,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures","C2","Approximate","H52",,,"dodecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin326","CCCCCCCCCCCCN(CC(C)O)CC(C)O","InChI=1S/C18H39NO2/c1-4-5-6-7-8-9-10-11-12-13-14-19(15-17(2)20)16-18(3)21/h17-18,20-21H,4-16H2,1-3H3","pKaH1",6.2,,"No details",,"Uncertain","B81",,,"dodecane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin327","CCCCCCCCCCCCNCCCCCCCCCCCC","InChI=1S/C24H51N/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3","pKaH1",11,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures","C2","Approximate","H52",,,"dodecane, 1-dodecylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin328","CCCCCCCCCCCCCN","InChI=1S/C13H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-14H2,1H3","pKaH1",10.63,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures","C2","Approximate","H52",,,"tridecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin329","CCCCCCCCCCCCCNCCCCCCCCCCCCC","InChI=1S/C26H55N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3","pKaH1",11,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures","C2","Approximate","H52",,,"tridecane, 1-tridecylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin330","CCCCCCCCCCCCCCN","InChI=1S/C14H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-15H2,1H3","pKaH1",10.62,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures","C2","Approximate","H52",,,"tetradecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin331","CCCCCCCCCCCCCCN(CC(C)O)CC(C)O","InChI=1S/C20H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21(17-19(2)22)18-20(3)23/h19-20,22-23H,4-18H2,1-3H3","pKaH1",5.6,,"No details",,"Uncertain","B81",,,"tetradecane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin332","CCCCCCCCCCCCCCCN","InChI=1S/C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-16H2,1H3","pKaH1",10.61,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures","C2","Approximate","H52",,,"pentadecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin333","CCCCCCCCCCCCCCCNCCCCCCCCCCCCCCC","InChI=1S/C30H63N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3","pKaH1",11,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures","C2","Approximate","H52",,,"pentadecane, 1-pentadecylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin334","CCCCCCCCCCCCCCCCN","InChI=1S/C16H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-17H2,1H3","pKaH1",10.61,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures","C2","Approximate","H52",,,"hexadecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin335","CCCCCCCCCCCCCCCCN(CC(C)O)CC(C)O","InChI=1S/C22H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(2)24)20-22(3)25/h21-22,24-25H,4-20H2,1-3H3","pKaH1",4.8,,"No details",,"Uncertain","B81",,,"hexadecane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin336","CCCCCCCCCCCCCCCCCN","InChI=1S/C17H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-18H2,1H3","pKaH1",10.6,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures","C2","Approximate","H52",,,"heptadecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin337","CCCCCCCCCCCCCCCCCCN","InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3","pKaH1",10.6,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures","C2","Approximate","H52",,,"octadecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin338","CCCCCCCCCCCCCCCCCCN(CC(C)O)CC(C)O","InChI=1S/C24H51NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(2)26)22-24(3)27/h23-24,26-27H,4-22H2,1-3H3","pKaH1",4.6,,"No details",,"Uncertain","B81",,,"octadecane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin339","CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC","InChI=1S/C36H75N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3","pKaH1",11,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures","C2","Approximate","H52",,,"octadecane, 1-octadecylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin340","CCCCCCCCCCCCCCCCCCCCCCN","InChI=1S/C22H47N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-23H2,1H3","pKaH1",10.6,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures","C2","Approximate","H52",,,"docosane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin341","c1ccc(-c2[cH+]c2-c2ccccc2)cc1","InChI=1S/C15H11/c1-3-7-12(8-4-1)14-11-15(14)13-9-5-2-6-10-13/h1-11H/q+1","pKaH1",0.32,,,"O6","Uncertain","B100",,,"Diphenylcyclopropenium ion","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin342","c1ccc(-c2c(-c3ccccc3)[c+]2-c2ccccc2)cc1","InChI=1S/C21H15/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)21(19)18-14-8-3-9-15-18/h1-15H/q+1","pKaH1",3.18,,"For pK values of other aryl-substituted cyclopropenium ions in 23% ethanol, see B99","O6","Uncertain","B100",,,"Triphenylcyclopropenium ion","['manual_no_smiles']",1,,"perrin",,"AH",,"23% ethanol" +"perrin343a","N[C@H]1[C@H](CCC1)O","InChI=1S/C5H11NO/c6-4-2-1-3-5(4)7/h4-5,7H,1-3,6H2/t4-,5+/m1/s1","pKaH1",9.7,25,"C=0.15","E3d","Approximate","G7",,,"cyclopentane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin343b","N[C@H]1[C@@H](CCC1)O","InChI=1S/C5H11NO/c6-4-2-1-3-5(4)7/h4-5,7H,1-3,6H2/t4-,5-/m1/s1","pKaH1",9.28,25,"C=0.15","E3d","Approximate","G7",,,"cyclopentane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin343","NC1CCCC1O","InChI=1S/C5H11NO/c6-4-2-1-3-5(4)7/h4-5,7H,1-3,6H2","pKaH1",9.2,25,"C=0.15","E3dh","Approximate","M59",,,"cyclopentane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin344","CNC1CCCC1O","InChI=1S/C6H13NO/c1-7-5-3-2-4-6(5)8/h5-8H,2-4H2,1H3","pKaH1",10.06,25,"C=0.15","E3dh","Approximate","M59",,,"cyclopentane, 1-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin345","CNC1CCCC1","InChI=1S/C6H13N/c1-7-6-4-2-3-5-6/h6-7H,2-5H2,1H3","pKaH1",10.85,25,"No details",,"Uncertain","M58",,,"cyclopentane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin346","N=C1CCCC1","InChI=1S/C5H9N/c6-5-3-1-2-4-5/h6H,1-4H2","pKaH1",8.95,,,"Polarogr.",,"B102",,,"Cyclopentanimine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin347","NC1CCCCC1","InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2","pKaH1",10.66,24,"I=0.01","E3ah","Approximate","H16",," Other measurement: W2","cyclohexane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin347","NC1CCCCC1","InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2","pKaH1",11.02,16,"C=0.01","E3bg","Approximate","V12",," Other measurement: W2","cyclohexane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin347","NC1CCCCC1","InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2","pKaH1",10.83,18,"C=0.01","E3dg","Approximate","G21",," Other measurement: W2","cyclohexane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin347","NC1CCCCC1","InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2","pKaH1",10.68,25,"C=0.01","E3dg","Approximate","G21",," Other measurement: W2","cyclohexane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin348","NC1CCCCC1Cl","InChI=1S/C6H12ClN/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,8H2","pKaH1",9.49,"not_stated",25,,"Uncertain","M58",,,"cyclohexane, 1-amino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin349a","N[C@H]1[C@H](CCCC1)O","InChI=1S/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/t5-,6+/m1/s1","pKaH1",9.72,25,"C=0.15","E3d","Approximate","G7",,,"cyclohexane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin349b","N[C@H]1[C@@H](CCCC1)O","InChI=1S/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/t5-,6-/m1/s1","pKaH1",9.63,25,"C=0.15","E3d","Approximate","G7",,,"cyclohexane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin349","NC1CCCCC1O","InChI=1S/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2","pKaH1",9.53,25,"C=0.15","E3dh","Approximate","M59",,,"cyclohexane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin350","CC1CCC(O)C(N)C1","InChI=1S/C7H15NO/c1-5-2-3-7(9)6(8)4-5/h5-7,9H,2-4,8H2,1H3","pKaH1",9.38,25,"C=0.15, isomers","E3dh","Approximate","M59",,,"cyclohexane, 1-amino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin350","CC1CCC(O)C(N)C1","InChI=1S/C7H15NO/c1-5-2-3-7(9)6(8)4-5/h5-7,9H,2-4,8H2,1H3","pKaH1",9.44,25,"C=0.15, isomers","E3dh","Approximate","M59",,,"cyclohexane, 1-amino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin351","CC1CCCC(O)C1N","InChI=1S/C7H15NO/c1-5-3-2-4-6(9)7(5)8/h5-7,9H,2-4,8H2,1H3","pKaH1",9.39,25,"C=0.15","E3dh","Approximate","M59",,,"cyclohexane, 1-amino-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin352","CC(C)C1CC[C@H](C)C[C@H]1N","InChI=1S/C10H21N/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6,11H2,1-3H3/t8-,9?,10+/m0/s1","pKaH1",10.52,17,"C=0.01, extrapolation from water, ethanol mixtures","E3dg","Approximate","G21",,,"cyclohexane, cis-1-amino-2-isopropyl-5-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin352","CC(C)C1CC[C@H](C)C[C@H]1N","InChI=1S/C10H21N/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6,11H2,1-3H3/t8-,9?,10+/m0/s1","pKaH1",10.35,25,"C=0.01, extrapolation from water, ethanol mixtures","E3dg","Approximate","G21",,,"cyclohexane, cis-1-amino-2-isopropyl-5-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin353","CC(C)C1CC[C@@H](C)C[C@H]1N","InChI=1S/C10H21N/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6,11H2,1-3H3/t8-,9?,10-/m1/s1","pKaH1",10.63,18,"C=0.01, extrapolation from water, ethanol mixtures","E3dg","Approximate","G21",,,"cyclohexane, trans-1-amino-2-isopropyl-5-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin353","CC(C)C1CC[C@@H](C)C[C@H]1N","InChI=1S/C10H21N/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6,11H2,1-3H3/t8-,9?,10-/m1/s1","pKaH1",10.48,25,"C=0.01, extrapolation from water, ethanol mixtures","E3dg","Approximate","G21",,,"cyclohexane, trans-1-amino-2-isopropyl-5-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin354","NCC1CCCCC1","InChI=1S/C7H15N/c8-6-7-4-2-1-3-5-7/h7H,1-6,8H2","pKaH1",10.59,18,"C=0.01","E3dg","Approximate","G21",,,"cyclohexane, aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin354","NCC1CCCCC1","InChI=1S/C7H15N/c8-6-7-4-2-1-3-5-7/h7H,1-6,8H2","pKaH1",10.49,25,"C=0.01","E3dg","Approximate","G21",,,"cyclohexane, aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin355","CC1(N)CCCCC1","InChI=1S/C7H15N/c1-7(8)5-3-2-4-6-7/h2-6,8H2,1H3","pKaH1",10.36,25,"No details",,"Uncertain","M58",,,"cyclohexane, 1-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin356","C[C@H]1CCCC[C@H]1N","InChI=1S/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/t6-,7+/m0/s1","pKaH1",10.6,20,"C=0.01","E3dg","Approximate","G21",,,"cyclohexane, cis-1-amino-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin356","C[C@H]1CCCC[C@H]1N","InChI=1S/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/t6-,7+/m0/s1","pKaH1",10.49,25,"C=0.01","E3dg","Approximate","G21",,,"cyclohexane, cis-1-amino-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin357","C[C@@H]1CCCC[C@H]1N","InChI=1S/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/t6-,7-/m1/s1","pKaH1",10.62,20,"C=0.01","E3dg","Approximate","G21",,,"cyclohexane, trans-1-amino-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin357","C[C@@H]1CCCC[C@H]1N","InChI=1S/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/t6-,7-/m1/s1","pKaH1",10.51,25,"C=0.01","E3dg","Approximate","G21",,,"cyclohexane, trans-1-amino-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin357","C[C@@H]1CCCC[C@H]1N","InChI=1S/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/t6-,7-/m1/s1","pKaH1",10.56,25,"No details",,"Uncertain","M58",,,"cyclohexane, trans-1-amino-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin358a","N[C@@H]1C[C@@H](CCC1)C","InChI=1S/C7H15N/c1-6-3-2-4-7(8)5-6/h6-7H,2-5,8H2,1H3/t6-,7+/m1/s1","pKaH1",10.56,25,"No details",,"Uncertain","M58",,,"cyclohexane, 1-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin358b","N[C@@H]1C[C@H](CCC1)C","InChI=1S/C7H15N/c1-6-3-2-4-7(8)5-6/h6-7H,2-5,8H2,1H3/t6-,7-/m0/s1","pKaH1",10.61,25,"No details",,"Uncertain","M58",,,"cyclohexane, 1-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25 (assumed)", +"perrin359","C[C@H]1CC[C@H](N)CC1","InChI=1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7-","pKaH1",10.48,25,"No details",,"Uncertain","M58",,,"cyclohexane, trans-1-amino-4-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin360","CC(N)CC1CCCCC1","InChI=1S/C9H19N/c1-8(10)7-9-5-3-2-4-6-9/h8-9H,2-7,10H2,1H3","pKaH1",10.14,25,"C=0.0006 to 0.002","E3d","Approximate","L14",,,"cyclohexane, (2-amino)propyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin361","CC(C)(C)NC1CCCCC1","InChI=1S/C10H21N/c1-10(2,3)11-9-7-5-4-6-8-9/h9,11H,4-8H2,1-3H3","pKaH1",11.34,20,"C=0.005","E3dg","Approximate","G21",,,"cyclohexane, t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin361","CC(C)(C)NC1CCCCC1","InChI=1S/C10H21N/c1-10(2,3)11-9-7-5-4-6-8-9/h9,11H,4-8H2,1-3H3","pKaH1",11.23,25,"C=0.005","E3dg","Approximate","G21",,,"cyclohexane, t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin362","CNC1CCCCC1Cl","InChI=1S/C7H14ClN/c1-9-7-5-3-2-4-6(7)8/h6-7,9H,2-5H2,1H3","pKaH1",9.85,25,"No details",,"Uncertain","M58",,,"cyclohexane, 1-chloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin363","N[C@@H]1CCCC[C@@H]1N","InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+","pKaH1",10.19,10,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin363","N[C@@H]1CCCC[C@@H]1N","InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+","pKaH2",6.43,10,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin363","N[C@@H]1CCCC[C@@H]1N","InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+","pKaH1",9.93,20,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin363","N[C@@H]1CCCC[C@@H]1N","InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+","pKaH2",6.13,20,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin363","N[C@@H]1CCCC[C@@H]1N","InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+","pKaH1",9.66,30,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin363","N[C@@H]1CCCC[C@@H]1N","InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+","pKaH2",5.94,30,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin363","N[C@@H]1CCCC[C@@H]1N","InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+","pKaH1",9.39,40,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin363","N[C@@H]1CCCC[C@@H]1N","InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+","pKaH2",5.68,40,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin364","N[C@@H]1CCCC[C@H]1N","InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1","pKaH1",10.24,10,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin364","N[C@@H]1CCCC[C@H]1N","InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1","pKaH2",6.71,10,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin364","N[C@@H]1CCCC[C@H]1N","InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1","pKaH1",9.94,20,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin364","N[C@@H]1CCCC[C@H]1N","InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1","pKaH2",6.47,20,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin364","N[C@@H]1CCCC[C@H]1N","InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1","pKaH1",9.6,30,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin364","N[C@@H]1CCCC[C@H]1N","InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1","pKaH2",6.2,30,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin364","N[C@@H]1CCCC[C@H]1N","InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1","pKaH1",9.38,40,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin364","N[C@@H]1CCCC[C@H]1N","InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1","pKaH2",5.96,40,"I=0.002","E3bg","Approximate","B60","Thermodynamic quantities are derived from the results",,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin365","c1ccc(CC(Cc2ccccc2)NCC2CCCCC2)cc1","InChI=1S/C22H29N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)23-18-21-14-8-3-9-15-21/h1-2,4-7,10-13,21-23H,3,8-9,14-18H2","pKaH1",6.95,,"Not stated, probably in 5% n-propanol","E3b","Uncertain","E4",,,"cyclohexane, (dibenzylmethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"5% n-propanol" +"perrin366","CN(C)C1CCCCC1","InChI=1S/C8H17N/c1-9(2)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3","pKaH1",10.72,25,"No details",,"Uncertain","M58",,,"cyclohexane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin367","CN(C)C1CCCCC1O","InChI=1S/C8H17NO/c1-9(2)7-5-3-4-6-8(7)10/h7-8,10H,3-6H2,1-2H3","pKaH1",10.32,25,"C=0.15","E3dh","Approximate","M59",,,"cyclohexane, 1-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin368","CC(C)NCC(O)C1CCC(O)CC1","InChI=1S/C11H23NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h8-14H,3-7H2,1-2H3","pKaH1",10.23,20,"C=0.01, I=0.1, ""mixed"" constant","E3bg","Uncertain","L31",,,"cyclohexane, 1-hydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin369","CNC1CCCCC1","InChI=1S/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3","pKaH1",11.04,25,"No details",,"Uncertain","M58",,,"cyclohexane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin370","CNC(C)CC1CCCCC1","InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3","pKaH1",10.52,25,"C=0.0006 to 0.002, extrapolation from water, ethanol mixtures","E3d","Uncertain","L14",,,"cyclohexane, (2-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin372","C[Si](C)(C)CNC1CCCCC1","InChI=1S/C10H23NSi/c1-12(2,3)9-11-10-7-5-4-6-8-10/h10-11H,4-9H2,1-3H3","pKb",3.04,25,,"E3bg","Uncertain","N28",,,"cyclohexane, trimethylsilylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B","room_temp.", +"perrin373","N=C1CCCCC1","InChI=1S/C6H11N/c7-6-4-2-1-3-5-6/h7H,1-5H2","pKaH1",9.15,,,"Polarogr.",,"B102",,,"Cyclohexanimine","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin376","CN=C1CCCCC1","InChI=1S/C7H13N/c1-8-7-5-3-2-4-6-7/h2-6H2,1H3","pKaH1",9.43,,,"Polarogr.",,"B102",,,"cyclohexanimine, N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin377","NC1C=CCCC1","InChI=1S/C6H11N/c7-6-4-2-1-3-5-6/h2,4,6H,1,3,5,7H2","pKaH1",10.42,25,"No details",,"Uncertain","M58",,,"cyclohex-1-ene, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin378","CC1=CCCCC1N","InChI=1S/C7H13N/c1-6-4-2-3-5-7(6)8/h4,7H,2-3,5,8H2,1H3","pKaH1",10.37,25,"No details",,"Uncertain","M58",,,"cyclohex-1-ene, 3-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin379","CC1(C)CC(Nc2ccccc2)=CC(=Nc2ccccc2)C1","InChI=1S/C20H22N2/c1-20(2)14-18(21-16-9-5-3-6-10-16)13-19(15-20)22-17-11-7-4-8-12-17/h3-13,21H,14-15H2,1-2H3","pKaH1",9.89,25,"I=0.002, very sparingly soluble","E3bh","Uncertain","S29",,,"cyclohex-1-ene, 1-anilino-5,5-dimethyl-3-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin380","CCN=C1C=C(NCC)CC(C)(C)C1","InChI=1S/C12H22N2/c1-5-13-10-7-11(14-6-2)9-12(3,4)8-10/h7,13H,5-6,8-9H2,1-4H3","pKaH1",12.13,25,"I=0.005 to 0.008, f+/- assumed same as for KCl","E3ah","Uncertain","S29",,,"cyclohex-1-ene, 1-ethylamino-3-ethylimino-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin381","NC1CCCCCC1O","InChI=1S/C7H15NO/c8-6-4-2-1-3-5-7(6)9/h6-7,9H,1-5,8H2","pKaH1",9.25,25,"C=0.15","E3dh","Approximate","M59",,,"cycloheptane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin382","NC1CCCCCC1N","InChI=1S/C7H16N2/c8-6-4-2-1-3-5-7(6)9/h6-7H,1-5,8-9H2","pKaH1",10.48,10,"I=0.002 +Possibly the pK for the trans form","E3bg","Approximate","B60",,,"cycloheptane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin382","NC1CCCCCC1N","InChI=1S/C7H16N2/c8-6-4-2-1-3-5-7(6)9/h6-7H,1-5,8-9H2","pKaH2",6.67,10,"I=0.002 +Possibly the pK for the trans form","E3bg","Approximate","B60",,,"cycloheptane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin383","CN=c1cccccc1NC","InChI=1S/C9H12N2/c1-10-8-6-4-3-5-7-9(8)11-2/h3-7H,1-2H3,(H,10,11)","pKb",3.8,,"No details",,"Uncertain","B94",,,"cyclohept-1,3,5-triene, 1-methylamino-7-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin385b","CC1(C)C2CCC1(C)C(N)C2","InChI=1S/C10H19N/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6,11H2,1-3H3","pKaH1",10.17,25,"C=0.002, extrapolation from water, ethanol mixtures","E3dg","Approximate","G21",,,"Bornylamine","['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH",, +"perrin386a","CC1(C)[C@@H]2CC[C@@]1(C)[C@H](N)C2","InChI=1S/C10H19N/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6,11H2,1-3H3/t7-,8-,10+/m1/s1","pKaH1",10.01,25,"C=0.002, extrapolation from water, ethanol mixtures","E3dg","Approximate","G21",,,"Neobornylamine","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin387","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.603,25,"(c), C=5x10-4 +Method includes activity corrections","O5","Reliable","B66",," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1","Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin387","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.686,20,"(c) +Method includes activity corrections","O5","Reliable","B65",," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1","Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin387","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.606,25,"(c) +Method includes activity corrections","O5","Reliable","B65",," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1","Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin387","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.527,30,"(c) +Method includes activity corrections","O5","Reliable","B65",," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1","Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin387","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.445,35,"(c) +Method includes activity corrections","O5","Reliable","B65",," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1","Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin387","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.366,40,"(c) +Method includes activity corrections","O5","Reliable","B65",," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1","Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin387","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.62,25,"(c), I<0.01","E1cg, R4","Reliable","B1",," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1","Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin387","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.63,25,"(m), m=3x10-4, I=0.05 +Method includes activity corrections","O5","Reliable","F14",," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1","Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin387","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.64,25,"I=0.002 to 0.008","E3cg, R2c","Approximate","G63",," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1","Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin387","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.62,18,"I=0.009 to 0.019","E3bg","Approximate","B103",," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1","Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin387","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.64,21,"I=0.01","E3ah","Approximate","H16",," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1","Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin387","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.54,28,"I=0.01","E3ah","Approximate","H16",," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1","Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin387","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.62,25,"I=0.01","E3bg","Approximate","B53",," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1","Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin387","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.6,25,"C=0.001, I=0.02","O5","Approximate","B142",," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1","Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin387","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.58,25,"I=0.05","O5","Approximate","B37",," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1","Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin387","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.62,25,"κ=2, C=0.01 to 0.02","C1, K1b","Approximate","J5",," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1","Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin387","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.78,14.8,"(c) C=0.004 to 0.6, I=0.002 to 0.3, extrapolation to C=0, I=0","E3dg","Reliable","P11",," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1","Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin387","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.596,25,"(c) C=0.004 to 0.6, I=0.002 to 0.3, extrapolation to C=0, I=0","E3dg","Reliable","P11",," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1","Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin387","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.428,34.9,"(c) C=0.004 to 0.6, I=0.002 to 0.3, extrapolation to C=0, I=0","E3dg","Reliable","P11",," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1","Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin387","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",5.093,20,"In 99.6% D2O, deuterium gas electrode, I=0.005","E3d","Approximate","S27",," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1","Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"D2O" +"perrin387","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.608,20,"In water, I=0.005","E3dg","Approximate","S27",," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1","Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin388","O=c1c(=O)n1Nc1ccc(Cl)cc1","InChI=1S/C8H5ClN2O2/c9-5-1-3-6(4-2-5)10-11-7(12)8(11)13/h1-4,10H","pKaH1",9.5,22.5,,"O5","Uncertain","G1",,,"aniline, N-acetimido-4-chloro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH","22.5+2.5", +"perrin389","CC(=O)Nc1ccccc1","InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)","pKaH1",0.5,25,"Rate of inversion of sucrose",,"Uncertain","H11",," For pKs of methyl derivatives see ref. A73","aniline, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin389","CC(=O)Nc1ccccc1","InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)","pKaH1",-1,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03","O6","Uncertain","L15",," For pKs of methyl derivatives see ref. A73","aniline, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HClO4 and acetic acid" +"perrin389","CC(=O)Nc1ccccc1","InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)","pKaH1",1.32,55,"Rate of inversion of sucrose","Cat.","Uncertain","A73",," For pKs of methyl derivatives see ref. A73","aniline, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin390","CC(=O)c1ccccc1N","InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3","pKaH1",2.22,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",,,"aniline, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin390","CC(=O)c1ccccc1N","InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3","pKaH1",2.4,25,"“Mixed” constant, I not stated","E3bg","Uncertain","V1",,,"aniline, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin391","CC(=O)c1cccc(N)c1","InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3","pKaH1",3.56,25,"C=0.001, I=0.02","O5","Approximate","B142",,,"aniline, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin391","CC(=O)c1cccc(N)c1","InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3","pKaH1",3.59,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",,,"aniline, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin391","CC(=O)c1cccc(N)c1","InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3","pKaH1",3.6,25,"“Mixed” constant, I not stated","E3bg","Uncertain","V1",,,"aniline, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin392","CC(=O)c1ccc(N)cc1","InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3","pKaH1",2.75,25,"Predicted from measurements in glacial acetic acid",,"Uncertain","H9",,,"aniline, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin392","CC(=O)c1ccc(N)cc1","InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3","pKaH1",2.29,20,"I=0.1 (KCl), concentration constant","E1dg","Approximate","W36",,,"aniline, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin392","CC(=O)c1ccc(N)cc1","InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3","pKaH1",2.19,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",,,"aniline, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin392","CC(=O)c1ccc(N)cc1","InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3","pKaH1",2.2,25,"“Mixed” constant, I not stated","E3bg","Uncertain","V1",,,"aniline, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin393","CC(=O)N(C)c1ccccc1","InChI=1S/C9H11NO/c1-8(11)10(2)9-6-4-3-5-7-9/h3-7H,1-2H3","pKaH1",-0.5,25,"Predicted from measurements in glacial acetic acid",,"Uncertain","H9",,,"aniline, N-acetyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin394","CCCN(C(C)=O)c1ccccc1","InChI=1S/C11H15NO/c1-3-9-12(10(2)13)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3","pKaH1",-0.6,25,"Predicted from measurements in glacial acetic acid",,"Uncertain","H7",,,"aniline, N-acetyl-N-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin395","CC(=O)Nc1ccc(S(N)(=O)=O)cc1","InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)","pKb",12.6,25,"I=0.2 =corrected from glacial acetic acid, using calibration curve, chloranil electrode","O5","Uncertain","R25",,,"aniline, N'-acetyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"B","room_temp.", +"perrin395","CC(=O)Nc1ccc(S(N)(=O)=O)cc1","InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)","pKaH1",5.32,25,"I=0.2 =corrected from glacial acetic acid, using calibration curve, chloranil electrode","O5","Uncertain","R25",,,"aniline, N'-acetyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"AH","room_temp.", +"perrin395","CC(=O)Nc1ccc(S(N)(=O)=O)cc1","InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)","pKaH1",5.38,,"I=0.2 =corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3bh","Uncertain","B47",,,"aniline, N'-acetyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin395","CC(=O)Nc1ccc(S(N)(=O)=O)cc1","InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)","pKb",12.2,,"I=0.2 =corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"aniline, N'-acetyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin396","C=CCNc1ccccc1","InChI=1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2","pKaH1",4.17,25,,"E3dg","Approximate","W43",,,"aniline, N-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin397","Nc1ccccc1N","InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2","pKaH1",4.47,20,"-log f = AI^[1/3] +Ref. corr. by K66","E3a","Uncertain","K68",,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin397","Nc1ccccc1N","InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2","pKaH2",1.3,20,"-log f = AI^[1/3] +Ref. corr. by K66","E3a","Uncertain","K68",,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin397","Nc1ccccc1N","InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2","pKaH1",4.85,25,"-log f = AI^[1/3] +Ref. corr. by K66",,,"K15",,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin397","Nc1ccccc1N","InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2","pKb1",9.51,,"C=4x10-5",,,"C5",,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin397","Nc1ccccc1N","InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2","pKb2",13.28,,"C=4x10-5",,,"C5",,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin397","Nc1ccccc1N","InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2","pKaH1",4.57,20,"C=4x10-5","O5","Approximate","W30",,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin397","Nc1ccccc1N","InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2","pKaH2",0.8,20,"C=8x10-5, in aq. H2SO4 solutions","O6","Approximate","W30",,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin397","Nc1ccccc1N","InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2","pKaH1",4.74,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin397","Nc1ccccc1N","InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2","pKaH2",0.6,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin397","Nc1ccccc1N","InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2","pKaH1",4.6,25,"“Mixed” constant, I not stated","E3bg","Uncertain","V1",,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin398","Nc1cccc(N)c1","InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2","pKaH1",4.88,20,"-log f = AI^[1/3] +Ref. corr. by K66","E3a","Uncertain","K68",,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin398","Nc1cccc(N)c1","InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2","pKaH2",2.65,20,"-log f = AI^[1/3] +Ref. corr. by K66","E3a","Uncertain","K68",,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin398","Nc1cccc(N)c1","InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2","pKaH1",5.38,25,"-log f = AI^[1/3] +Ref. corr. by K66",,,"K15",,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin398","Nc1cccc(N)c1","InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2","pKaH1",4.98,25,"I=0.1 (KCl), concentration constants","E3b","Approximate","W35",,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin398","Nc1cccc(N)c1","InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2","pKaH2",2.41,25,"I=0.1 (KCl), concentration constants","E3b","Approximate","W35",,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin398","Nc1cccc(N)c1","InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2","pKaH2",2.239,25,"I=0.0015 to 0.01","O6, R4","Reliable","W35",,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin398","Nc1cccc(N)c1","InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2","pKaH1",5.11,20,"I=0.1 (KCl), concentration constants","E1dg","Approximate","W36",,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin398","Nc1cccc(N)c1","InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2","pKaH2",2.5,20,"I=0.1 (KCl), concentration constants","E1dg","Approximate","W36",,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin398","Nc1cccc(N)c1","InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2","pKaH1",5,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin398","Nc1cccc(N)c1","InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2","pKaH2",2.3,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin398","Nc1cccc(N)c1","InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2","pKaH1",5,25,"“Mixed” constant, I not stated","E3bg","Uncertain","V1",,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin398","Nc1cccc(N)c1","InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2","pKaH2",2.4,25,"“Mixed” constant, I not stated","E3bg","Uncertain","V1",,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin399","Nc1ccc(N)cc1","InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2","pKaH1",6.16,25,"I=0.1 (KCl), concentration constants","E3b","Approximate","W35",," Other measurements: P56","aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin399","Nc1ccc(N)cc1","InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2","pKaH2",2.89,25,"I=0.1 (KCl), concentration constants","E3b","Approximate","W35",," Other measurements: P56","aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin399","Nc1ccc(N)cc1","InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2","pKaH2",2.668,25,"I=0.0015 to 0.01","O6, R4","Reliable","W35",," Other measurements: P56","aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin399","Nc1ccc(N)cc1","InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2","pKaH1",6.31,20,"I=0.1 (KCl), concentration constants","E1dg","Approximate","W36",," Other measurements: P56","aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin399","Nc1ccc(N)cc1","InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2","pKaH2",2.97,20,"I=0.1 (KCl), concentration constants","E1dg","Approximate","W36",," Other measurements: P56","aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin399","Nc1ccc(N)cc1","InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2","pKaH1",6.2,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",," Other measurements: P56","aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin399","Nc1ccc(N)cc1","InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2","pKaH2",2.7,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",," Other measurements: P56","aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin399","Nc1ccc(N)cc1","InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2","pKaH1",6.2,25,"“Mixed” constant, I not stated","E3bg","Uncertain","V1",," Other measurements: P56","aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin399","Nc1ccc(N)cc1","InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2","pKaH2",2.8,25,"“Mixed” constant, I not stated","E3bg","Uncertain","V1",," Other measurements: P56","aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin399","Nc1ccc(N)cc1","InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2","pKaH1",6.247,18,"C=0.005 to 0.1","E3dh, R4","Approximate","K53",," Other measurements: P56","aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin399","Nc1ccc(N)cc1","InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2","pKaH2",2.74,18,"C=0.005 to 0.1","E3dh, R4","Approximate","K53",," Other measurements: P56","aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin399","Nc1ccc(N)cc1","InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2","pKaH1",6.08,20,"-log f = AI^[1/3] +Ref. corr. by K66","E3a","Uncertain","K68",," Other measurements: P56","aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin399","Nc1ccc(N)cc1","InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2","pKaH2",3.29,20,"-log f = AI^[1/3] +Ref. corr. by K66","E3a","Uncertain","K68",," Other measurements: P56","aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin399","Nc1ccc(N)cc1","InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2","pKaH1",6.3,25,"-log f = AI^[1/3] +Ref. corr. by K66",,,"K15",," Other measurements: P56","aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin399","Nc1ccc(N)cc1","InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2","pKb1",7.92,,"-log f = AI^[1/3] +Ref. corr. by K66",,,"C5",," Other measurements: P56","aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin399","Nc1ccc(N)cc1","InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2","pKb2",11.03,,"-log f = AI^[1/3] +Ref. corr. by K66",,,"C5",," Other measurements: P56","aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin399","Nc1ccc(N)cc1","InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2","pKaH1",6.34,25,"I=0.3 ""mixed"" constant","Method not stated","Uncertain","H66",," Other measurements: P56","aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin399","Nc1ccc(N)cc1","InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2","pKaH2",3.11,25,"I=0.3 ""mixed"" constant","Method not stated","Uncertain","H66",," Other measurements: P56","aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin400","Nc1ccc(C(=O)c2ccc(N)cc2)cc1","InChI=1S/C13H12N2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H,14-15H2","pKaH1",2.932,25,"In aq. HCl solutions, I=0.04 to 0.12 (K2)","O5, R4","Reliable","S5",,,"aniline, 4-(p-aminobenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin400","Nc1ccc(C(=O)c2ccc(N)cc2)cc1","InChI=1S/C13H12N2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H,14-15H2","pKaH2",1.367,25,"In aq. HCl solutions, I=0.04 to 0.12 (K2)","O5, R4","Reliable","S5",,,"aniline, 4-(p-aminobenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin401","Nc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1","InChI=1S/C13H13N3O3S/c14-10-3-1-9(2-4-10)13(17)16-11-5-7-12(8-6-11)20(15,18)19/h1-8H,14H2,(H,16,17)(H2,15,18,19)","pKaH1",5.2,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3bh","Uncertain","B47",,,"aniline, N'-p-aminobenzoyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin401","Nc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1","InChI=1S/C13H13N3O3S/c14-10-3-1-9(2-4-10)13(17)16-11-5-7-12(8-6-11)20(15,18)19/h1-8H,14H2,(H,16,17)(H2,15,18,19)","pKb1",11.57,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"aniline, N'-p-aminobenzoyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin401","Nc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1","InChI=1S/C13H13N3O3S/c14-10-3-1-9(2-4-10)13(17)16-11-5-7-12(8-6-11)20(15,18)19/h1-8H,14H2,(H,16,17)(H2,15,18,19)","pKb2",12.52,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"aniline, N'-p-aminobenzoyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin402","Nc1ccc(O)c(N)c1O","InChI=1S/C6H8N2O2/c7-3-1-2-4(9)5(8)6(3)10/h1-2,9-10H,7-8H2","pKaH2",2.9,23,,"O","Uncertain","E16",,,"aniline, 3-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","23?", +"perrin402","Nc1ccc(O)c(N)c1O","InChI=1S/C6H8N2O2/c7-3-1-2-4(9)5(8)6(3)10/h1-2,9-10H,7-8H2","pKaH1",5.6,23,,"O","Uncertain","E16",,,"aniline, 3-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","23?", +"perrin402","Nc1ccc(O)c(N)c1O","InChI=1S/C6H8N2O2/c7-3-1-2-4(9)5(8)6(3)10/h1-2,9-10H,7-8H2","pKa1",9.3,23,,"O","Uncertain","E16",,,"aniline, 3-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","23?", +"perrin402","Nc1ccc(O)c(N)c1O","InChI=1S/C6H8N2O2/c7-3-1-2-4(9)5(8)6(3)10/h1-2,9-10H,7-8H2","pKa2",11.5,23,,"O","Uncertain","E16",,,"aniline, 3-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","23?", +"perrin403","Nc1cc(N)c(O)cc1O","InChI=1S/C6H8N2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2","pKaH2",3.8,23,,"O","Uncertain","E16",,,"aniline, 3-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","23?", +"perrin403","Nc1cc(N)c(O)cc1O","InChI=1S/C6H8N2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2","pKaH1",6,23,,"O","Uncertain","E16",,,"aniline, 3-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","23?", +"perrin403","Nc1cc(N)c(O)cc1O","InChI=1S/C6H8N2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2","pKa1",9.8,23,,"O","Uncertain","E16",,,"aniline, 3-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","23?", +"perrin403","Nc1cc(N)c(O)cc1O","InChI=1S/C6H8N2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2","pKa2",12,23,,"O","Uncertain","E16",,,"aniline, 3-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","23?", +"perrin404","N=C(NN)Nc1ccc(N)cc1","InChI=1S/C7H11N5/c8-5-1-3-6(4-2-5)11-7(9)12-10/h1-4H,8,10H2,(H3,9,11,12)","pKb1",11.52,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"aniline, 4-aminoguanidino-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin404","N=C(NN)Nc1ccc(N)cc1","InChI=1S/C7H11N5/c8-5-1-3-6(4-2-5)11-7(9)12-10/h1-4H,8,10H2,(H3,9,11,12)","pKb2",12.7,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"aniline, 4-aminoguanidino-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin405","Nc1cccc(N)c1O","InChI=1S/C6H8N2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H,7-8H2","pKaH2",2.7,23,,"O","Uncertain","E16",,,"aniline, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","23?", +"perrin405","Nc1cccc(N)c1O","InChI=1S/C6H8N2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H,7-8H2","pKaH1",5.5,23,,"O","Uncertain","E16",,,"aniline, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","23?", +"perrin405","Nc1cccc(N)c1O","InChI=1S/C6H8N2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H,7-8H2","pKa1",10.5,23,,"O","Uncertain","E16",,,"aniline, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","23?", +"perrin406","Nc1ccc(O)c(N)c1","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","pKaH2",3.1,23,,"O","Uncertain","E16",,,"aniline, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","23?", +"perrin406","Nc1ccc(O)c(N)c1","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","pKaH1",5.7,23,,"O","Uncertain","E16",,,"aniline, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","23?", +"perrin406","Nc1ccc(O)c(N)c1","InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2","pKa1",10.5,23,,"O","Uncertain","E16",,,"aniline, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","23?", +"perrin407","Nc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1","InChI=1S/C12H13N3O2S/c13-9-1-3-10(4-2-9)15-11-5-7-12(8-6-11)18(14,16)17/h1-8,15H,13H2,(H2,14,16,17)","pKaH1",10.22,,"Corrected from 50% ethanol using calibration curve","E3bg","Uncertain","B47",,,"aniline, N'-p-aminophenyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"AH",,"50% ethanol" +"perrin407","Nc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1","InChI=1S/C12H13N3O2S/c13-9-1-3-10(4-2-9)15-11-5-7-12(8-6-11)18(14,16)17/h1-8,15H,13H2,(H2,14,16,17)","pKb1","<9",,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"aniline, N'-p-aminophenyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin407","Nc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1","InChI=1S/C12H13N3O2S/c13-9-1-3-10(4-2-9)15-11-5-7-12(8-6-11)18(14,16)17/h1-8,15H,13H2,(H2,14,16,17)","pKb2",12.15,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"aniline, N'-p-aminophenyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin409","NC(=O)NS(=O)(=O)c1ccc(N)cc1","InChI=1S/C7H9N3O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,8H2,(H3,9,10,11)","pKaH1",5.42,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3bh","Uncertain","B47",," For pK of N-(anilinomethylene)aniline at 35 deg. C in 30% dioxan, see ref. D33","aniline, 4-ureidosulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin409","NC(=O)NS(=O)(=O)c1ccc(N)cc1","InChI=1S/C7H9N3O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,8H2,(H3,9,10,11)","pKb",12.22,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3b","Uncertain","B47",," For pK of N-(anilinomethylene)aniline at 35 deg. C in 30% dioxan, see ref. D33","aniline, 4-ureidosulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin410","O=C(Nc1ccccc1)c1ccccc1","InChI=1S/C13H11NO/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)","pKaH1",1.26,55,"Rate of inversion of sucrose","Cat","Uncertain","A73",," For pKs of methyl derivatives see ref. A73","aniline, N-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin411","Nc1ccc(C(=O)c2ccccc2)cc1","InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2","pKaH1",2.36,10,"(c), I=0.002 to 0.026","O6, R4","Reliable","S4",,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin411","Nc1ccc(C(=O)c2ccccc2)cc1","InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2","pKaH1",2.28,15,"(c), I=0.002 to 0.026","O6, R4","Reliable","S4",,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin411","Nc1ccc(C(=O)c2ccccc2)cc1","InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2","pKaH1",2.24,20,"(c), I=0.002 to 0.026","O6, R4","Reliable","S4",,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin411","Nc1ccc(C(=O)c2ccccc2)cc1","InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2","pKaH1",2.17,25,"(c), I=0.002 to 0.026","O6, R4","Reliable","S4",,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin411","Nc1ccc(C(=O)c2ccccc2)cc1","InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2","pKaH1",2.12,30,"(c), I=0.002 to 0.026","O6, R4","Reliable","S4",,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin411","Nc1ccc(C(=O)c2ccccc2)cc1","InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2","pKaH1",2.06,35,"(c), I=0.002 to 0.026","O6, R4","Reliable","S4",,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin411","Nc1ccc(C(=O)c2ccccc2)cc1","InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2","pKaH1",2.02,40,"(c), I=0.002 to 0.026","O6, R4","Reliable","S4",,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin412","NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1","InChI=1S/C13H12N2O3S/c14-19(17,18)12-8-6-11(7-9-12)15-13(16)10-4-2-1-3-5-10/h1-9H,(H,15,16)(H2,14,17,18)","pKaH1",4.57,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3bh","Uncertain","B47",,,"aniline, N'-benzoyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin412","NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1","InChI=1S/C13H12N2O3S/c14-19(17,18)12-8-6-11(7-9-12)15-13(16)10-4-2-1-3-5-10/h1-9H,(H,15,16)(H2,14,17,18)","pKb",12.22,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"aniline, N'-benzoyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin413","Oc1ccc(NCc2ccccc2)cc1","InChI=1S/C13H13NO/c15-13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-9,14-15H,10H2","pKaH1",5.1,25,"In 0.2M buffer solutions, concentration constant","From pH-dependence of oxidn.-redn. potentials","Uncertain","F16",," For pK values of N-benzylidene-2-hydroxyaniline and other Schiff’s bases, in 50% dioxan at 25 deg. C, see L4","aniline, N-benzyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin414","NS(=O)(=O)c1ccc(NOCc2ccccc2)cc1","InChI=1S/C13H14N2O3S/c14-19(16,17)13-8-6-12(7-9-13)15-18-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,14,16,17)","pKa1",3.86,,,"E","Uncertain","G29",,,"aniline, N'-benzyloxy-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin414","NS(=O)(=O)c1ccc(NOCc2ccccc2)cc1","InChI=1S/C13H14N2O3S/c14-19(16,17)13-8-6-12(7-9-13)15-18-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,14,16,17)","pKb",11.77,,,"E","Uncertain","G29",,,"aniline, N'-benzyloxy-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin415","Nc1ccccc1Br","InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.53,25,"C=3x10-4","O6","Approximate","B66",,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin415","Nc1ccccc1Br","InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.57,20,"C=3x10-4","O6","Approximate","B65",,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin415","Nc1ccccc1Br","InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.53,25,"C=3x10-4","O6","Approximate","B65",,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin415","Nc1ccccc1Br","InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.47,30,"C=3x10-4","O6","Approximate","B65",,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin415","Nc1ccccc1Br","InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.42,35,"C=3x10-4","O6","Approximate","B65",,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin415","Nc1ccccc1Br","InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.35,40,"C=3x10-4","O6","Approximate","B65",,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin415","Nc1ccccc1Br","InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.28,22,"C=2x10-4, McIlvaine's buffers, ""mixed"" constants","O5","Uncertain","G12",,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin415","Nc1ccccc1Br","InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.55,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin415","Nc1ccccc1Br","InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.45,25,"“Mixed” constant, I not stated","E3bg","Uncertain","V1",,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin416","Nc1cccc(Br)c1","InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.58,25,"C=3x10-4 +Method includes activity corrections","O5","Approximate","B66",,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin416","Nc1cccc(Br)c1","InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.6,20,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin416","Nc1cccc(Br)c1","InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.53,25,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin416","Nc1cccc(Br)c1","InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.46,30,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin416","Nc1cccc(Br)c1","InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.39,35,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin416","Nc1cccc(Br)c1","InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.34,40,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin416","Nc1cccc(Br)c1","InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.21,24,"C=0.004","E3b","Uncertain","G12",,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin416","Nc1cccc(Br)c1","InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.54,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin416","Nc1cccc(Br)c1","InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.55,25,"“Mixed” constant, I not stated","E3bg","Uncertain","V1",,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin417","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.86,25,"C=3x10-4 +Method includes activity corrections","O5","Approximate","B66",,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin417","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.95,20,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin417","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.88,25,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin417","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.8,30,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin417","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.73,35,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin417","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.66,40,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin417","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.8,20.5,"C=10-4, McIlvaine's buffers, ""mixed"" constant","O5","Uncertain","G12",,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin417","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.7,23,"C=0.004","E3b","Uncertain","G12",,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin417","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.9,22.5,"C=0.004","O5","Uncertain","G1",,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22.5+2.5", +"perrin417","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.95,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin417","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.8,25,"“Mixed” constant, I not stated","E3bg","Uncertain","V1",,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin418","CC(C)(C)Nc1ccc(Br)cc1","InChI=1S/C10H14BrN/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7,12H,1-3H3","pKaH1",5.93,25,"C=0.001, extrapolation from water, ethanol mixtures","E3dg","Approximate","G21",,,"aniline, 4-bromo-N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin419","CN(C)c1ccccc1Br","InChI=1S/C8H10BrN/c1-10(2)8-6-4-3-5-7(8)9/h3-6H,1-2H3","pKaH1",4.31,25,"C=0.0015, extrapolation from water, ethanol mixtures","E3dg","Approximate","G21",,,"aniline, 2-bromo-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin420","CN(C)c1ccc(Br)cc1","InChI=1S/C8H10BrN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3","pKaH1",4.232,25,"(m) I=0.03 to 0.10 +Method includes activity corrections","O5","Reliable","F14",,,"aniline, 4-bromo-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin420","CN(C)c1ccc(Br)cc1","InChI=1S/C8H10BrN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3","pKaH1",4.282,20,"(c)","O1, R4","Reliable","W32",,,"aniline, 4-bromo-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin421","Cc1cc(Br)cc(C)c1N","InChI=1S/C8H10BrN/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,10H2,1-2H3","pKaH1",3.54,25,"C=10-, McIlvaine buffers, ""mixed"" constant","O5","Uncertain","G12",,,"aniline, 4-bromo-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin422","Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2","pKaH1",-6.64,25,"From overlap in methanesulphonic acid solutions","O6","Uncertain","B19",,,"aniline, 2-bromo-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"methanesulphonic acid" +"perrin422","Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2","pKaH1",-6.71,25,"In H2SO4, pK of 4-nitroaniline=0.99","O6","Uncertain","H19",,,"aniline, 2-bromo-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+3","H2SO4" +"perrin423","COc1ccc(N)cc1Br","InChI=1S/C7H8BrNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3","pKaH1",4.08,23,"C=10-4, McIlvaine's buffers, ""mixed"" constant","O5","Uncertain","G12",,,"aniline, 3-bromo-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin423","COc1ccc(N)cc1Br","InChI=1S/C7H8BrNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3","pKaH1",4.09,17.5,"C=0.004","E3b","Approximate","G12",,,"aniline, 3-bromo-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin424","Cc1ccc(N)cc1Br","InChI=1S/C7H8BrN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3","pKaH1",3.98,23,"C=10-4, McIlvaine's buffers, ""mixed"" constant","O5","Uncertain","G12",,,"aniline, 3-bromo-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin424","Cc1ccc(N)cc1Br","InChI=1S/C7H8BrN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3","pKaH1",4.04,17.5,"C=0.004","E3b","Approximate","G12",,,"aniline, 3-bromo-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin425","Cc1cc(Br)ccc1N","InChI=1S/C7H8BrN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3","pKaH1",3.58,25,"C=10-4, McIlvaine's buffers, ""mixed"" constant","O5","Uncertain","G12",,,"aniline, 4-bromo-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin426","Cc1cc(Br)cc(C)c1N(C)C","InChI=1S/C10H14BrN/c1-7-5-9(11)6-8(2)10(7)12(3)4/h5-6H,1-4H3","pKaH1",4.36,23,"C=10.4, Mcllvaine's buffers, ""mixed"" constant","O5","Uncertain","G12",,,"aniline, 4-bromo-N,N,2,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin427","CCCCOC(=O)c1ccc(N)cc1","InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3","pKaH1",2.472,25,"(c) C=4x10-5","O1","Approximate","R23",,,"aniline, 4-butoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin428","CCCCNc1ccccc1","InChI=1S/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3","pKaH1",5.12,25,"C=0.002, extrapolation from water, ethanol mixtures","E3dg","Approximate","G21",,,"aniline, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin428","CCCCNc1ccccc1","InChI=1S/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3","pKaH1",4.95,30,"Extrapolation from water, ethanol mixtures",,"Uncertain","V13",,,"aniline, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"water ethanol" +"perrin429","CCCCc1ccccc1N","InChI=1S/C10H15N/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8H,2-3,6,11H2,1H3","pKaH1",4.26,25,,,,"K37",,,"aniline, 2-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin430","CC(C)(C)Nc1ccccc1","InChI=1S/C10H15N/c1-10(2,3)11-9-7-5-4-6-8-9/h4-8,11H,1-3H3","pKaH1",7,25,"C=0.002","E3dg","Approximate","G21",,,"aniline, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin430","CC(C)(C)Nc1ccccc1","InChI=1S/C10H15N/c1-10(2,3)11-9-7-5-4-6-8-9/h4-8,11H,1-3H3","pKaH1",7.1,19,"C=0.002",,,"V12",,,"aniline, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin431","CC(C)(C)c1ccccc1N","InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3","pKaH1",5.03,25,"C=0.001","E3dg","Approximate","G21",,,"aniline, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin431","CC(C)(C)c1ccccc1N","InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3","pKaH1",3.78,25,"I=0.003 to 0.005","E3dg","Approximate","W22",,,"aniline, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin432","CC(C)(C)c1cccc(N)c1","InChI=1S/C10H15N/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,11H2,1-3H3","pKaH1",4.66,25,"C=0.001, I=0.02","O5","Approximate","B142",,,"aniline, 3-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin433","CC(C)(C)c1ccc(N)cc1","InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3","pKaH1",4.95,25,"I=0.003 to 0.005","E3dg","Approximate","W22",,,"aniline, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin434","CCCCNc1ccc(C(=O)OCCN(C)C)cc1","InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3","pKaH1",8.2,25,"C=0.001","E3dg","Uncertain","K58",,,"aniline, N-butyl-4-(2-dimethylaminoethoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin435","CCN(c1ccccc1)C(C)(C)C","InChI=1S/C12H19N/c1-5-13(12(2,3)4)11-9-7-6-8-10-11/h6-10H,5H2,1-4H3","pKaH1",8.02,25,"C=0.001, extrapolation from water, ethanol mixtures","E3dg","Approximate","G21",,,"aniline, N-t-butyl-N-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin436","CCC(C)N(C)c1ccccc1","InChI=1S/C11H17N/c1-4-10(2)12(3)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3","pKaH1",6.03,25,,,,"V10",,,"aniline, N-s-butyl-N-methyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin437","CN(c1ccccc1)C(C)(C)C","InChI=1S/C11H17N/c1-11(2,3)12(4)10-8-6-5-7-9-10/h5-9H,1-4H3","pKaH1",7.39,25,"C=0.001","E3dg","Approximate","G21",,,"aniline, N-t-butyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin438","Cc1ccccc1NC(C)(C)C","InChI=1S/C11H17N/c1-9-7-5-6-8-10(9)12-11(2,3)4/h5-8,12H,1-4H3","pKaH1",6.49,25,,,,"V10",,,"aniline, N-t-butyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin439","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.65,25,"C=4x10-5","O6","Approximate","B66",," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) + - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin439","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.7,20,"C=4x10-5","O6","Approximate","B65",," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) + - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin439","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.64,25,"C=4x10-5","O6","Approximate","B65",," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) + - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin439","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.58,30,"C=4x10-5","O6","Approximate","B65",," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) + - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin439","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.53,35,"C=4x10-5","O6","Approximate","B65",," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) + - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin439","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.46,40,"C=4x10-5","O6","Approximate","B65",," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) + - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin439","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.63,25,"Few exp. details","O2","Uncertain","K21",," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) + - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin439","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.71,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) + - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin439","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.6,25,"“Mixed” constant, I not stated","E3bg","Uncertain","V1",," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) + - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin439","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.57,25,"I=0.02","Partition","Uncertain","W39",," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) + - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin440","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.46,25,"C=0.001, I=0.02","O5","Approximate","B142",," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin440","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.67,25,"C=4x10-5, pK of aniline taken as 4.57","O5","Approximate","R22",," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin440","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.52,25,"C=4x10-4 +Method includes activity corrections","O5","Approximate","B66",," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin440","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.6,20,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin440","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.52,25,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin440","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.46,30,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin440","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.39,35,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin440","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.33,40,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin440","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.33,25,"Few exp. details","O2","Uncertain","K21",," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin440","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.52,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin440","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.4,25,"“Mixed” constant, I not stated","E3bg","Uncertain","V1",," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin440","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.46,25,"I=0.02","Partition","Uncertain","W39",," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin441","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.15,25,"C=4x10-5, pK of aniline taken as 4.57","O5","Approximate","R22",," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin441","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.07,20,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin441","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.98,25,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin441","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.92,30,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin441","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.83,35,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin441","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.76,40,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin441","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4,25,"κ=2, C=0.01 to 0.02","C1, K1b","Approximate","J5",," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin441","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.98,25,"I=0.01 to 0.09","O5, R4","Approximate","B66",," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin441","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.07,20,"I=0.1 (KCl), concentration constant","E1dg","Approximate","W36",," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin441","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.05,25,"“Mixed” constant, I not stated","E3bg, O5","Uncertain","V1",," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin441","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.93,25,"I=0.02","Partition","Uncertain","W39",," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin441","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.82,25,"Few exp. details","O2","Uncertain","K21",," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin443","Clc1ccc(C=Nc2ccccc2)cc1","InChI=1S/C13H10ClN/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h1-10H","pKaH1",2.8,25,"""Mixed"" constant","O6","Uncertain","C47",,,"aniline, N-4-chlorobenzylidene-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin444","CN(C)c1cccc(Cl)c1","InChI=1S/C8H10ClN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3","pKaH1",3.837,20,"(c)","O1, R4","Reliable","W32",,,"aniline, 3-chloro-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin445","CN(C)c1ccc(Cl)cc1","InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3","pKaH1",4.395,20,"(c)","O1, R4","Reliable","W32",,,"aniline, 4-chloro-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin446","COc1cc(N)cc(Cl)c1","InChI=1S/C7H8ClNO/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,9H2,1H3","pKaH1",3.1,25,"C=0.001, I=0.02","O5","Approximate","B142",,,"aniline, 3-chloro-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin447","CNc1ccc(Cl)cc1","InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3","pKaH1",3.9,22.5,"I not given","O5","Uncertain","G1",,,"aniline, 4-chloro-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22.5+2.5", +"perrin448","Cc1ccc(N)cc1Cl","InChI=1S/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3","pKaH1",4.05,25,,"Kin","Uncertain","B82",,,"aniline, 3-chloro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin449","CNc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C7H7ClN2O2/c1-9-6-3-2-5(8)4-7(6)10(11)12/h2-4,9H,1H3","pKaH1",-1.49,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03","O6","Uncertain","L15",,,"aniline, 4-chloro-N-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HClO4 and acetic acid" +"perrin450","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-1.02,25,"From overlap in sulphuric acid solutions","O6","Approximate","B19",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"sulphuric acid" +"perrin450","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-1.03,25,"Taking pK of 4-nitroaniline=0.99","O6","Approximate","H19",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+3", +"perrin450","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-1.11,20,"From overlap in nitric acid solutions","O6","Approximate","D19",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"nitric acid" +"perrin450","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-1.05,22,"HCl solutions","O6","Approximate","H53",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+2","HCl" +"perrin450","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-1.02,22,"H2SO4 solutions","O6","Approximate","H53",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+2","H2SO4" +"perrin450","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-0.46,22,"DCl and D2SO4 solutions","O6","Approximate","H53",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+2","DCl and D2SO4" +"perrin450","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-1.06,25,"Trifluoroacetic acid solutions, pK of 4-nitroaniline taken=0.99","O6","Approximate","R2",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"Trifluoroacetic acid" +"perrin450","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-1.01,19,"H3PO4 solutions, pK of 4-nitroaniline taken=0.99","O6","Approximate","H43",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","19+2","H3PO4" +"perrin450","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-0.91,25,"H2SO4 acetic acid solutions, pK of 2-nitroaniline taken=-0.17","O6","Uncertain","P6",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4 and acetic acid" +"perrin451","Nc1ccc(Cl)c([N+](=O)[O-])c1","InChI=1S/C6H5ClN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2","pKaH1",1.9,25,"Predicted from measurements in glacial acetic acid",,"Uncertain","H9",,,"aniline, 4-chloro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin452","Nc1cc(Cl)ccc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2","pKaH1",-1.52,24,"In HBr, taking pK of 4-nitroaniline=0.992","O6","Approximate","V16",,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","24+2", +"perrin453","N#Cc1ccccc1N","InChI=1S/C7H6N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,9H2","pKaH1",0.95,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",,,"aniline, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin454","N#Cc1cccc(N)c1","InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2","pKaH1",2.748,25,"(m) I=0.05 +Method includes activity corrections","O5","Reliable","F14",,,"aniline, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin454","N#Cc1cccc(N)c1","InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2","pKaH1",2.76,25,"C=0.001, I=0.02","O5","Approximate","B142",,,"aniline, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin454","N#Cc1cccc(N)c1","InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2","pKaH1",2.81,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",,,"aniline, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin454","N#Cc1cccc(N)c1","InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2","pKaH1",2.7,25,"“Mixed” constant, I not stated","E3bg","Uncertain","V1",,,"aniline, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin455","N#Cc1ccc(N)cc1","InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2","pKaH1",1.739,25,"(m) I=0.01 to 0.02 +Method includes activity corrections","O5","Reliable","F14",,,"aniline, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin455","N#Cc1ccc(N)cc1","InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2","pKaH1",1.75,25,"""Mixed"" constant, I not stated","O5","Uncertain","V1",,,"aniline, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin456","CN(C)c1cccc(C#N)c1","InChI=1S/C9H10N2/c1-11(2)9-5-3-4-8(6-9)7-10/h3-6H,1-2H3","pKaH1",2.969,25,"(m) I=0.001 to 0.10 +Method includes activity corrections","O5","Reliable","F14",,,"aniline, 3-cyano-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin457","CN(C)c1ccc(C#N)cc1","InChI=1S/C9H10N2/c1-11(2)9-5-3-8(7-10)4-6-9/h3-6H,1-2H3","pKaH1",1.777,25,"(m) I=0.01 to 0.02 +Method includes activity corrections","O5","Reliable","F14",,,"aniline, 4-cyano-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin458","c1ccc(NC2CCCCC2)cc1","InChI=1S/C12H17N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1,3-4,7-8,12-13H,2,5-6,9-10H2","pKaH1",5.6,25,,,,"V10",,,"aniline, N-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin459","CN(c1ccccc1)C1CCCCC1","InChI=1S/C13H19N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3","pKaH1",6.35,25,,,,"V10",,,"aniline, N-cyclohexyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin460","Cc1ccccc1NC1CCCCC1","InChI=1S/C13H19N/c1-11-7-5-6-10-13(11)14-12-8-3-2-4-9-12/h5-7,10,12,14H,2-4,8-9H2,1H3","pKaH1",5.34,25,,,,"V10",,,"aniline, N-cyclohexyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin461","c1ccc(NC2CCCC2)cc1","InChI=1S/C11H15N/c1-2-6-10(7-3-1)12-11-8-4-5-9-11/h1-3,6-7,11-12H,4-5,8-9H2","pKaH1",5.3,25,,,,"V10",,,"aniline, N-cyclopentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin462","CN(c1ccccc1)C1CCCC1","InChI=1S/C12H17N/c1-13(12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3","pKaH1",6.71,25,,,,"V10",,,"aniline, N-cyclopentyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin463","Cc1ccccc1NC1CCCC1","InChI=1S/C12H17N/c1-10-6-2-5-9-12(10)13-11-7-3-4-8-11/h2,5-6,9,11,13H,3-4,7-8H2,1H3","pKaH1",5.07,25,,,,"V10",,,"aniline, N-cyclopentyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin464","Nc1ccc(N)c(N)c1","InChI=1S/C6H9N3/c7-4-1-2-5(8)6(9)3-4/h1-3H,7-9H2","pKaH1",6.1,,,,,"K16",,,"aniline, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin464","Nc1ccc(N)c(N)c1","InChI=1S/C6H9N3/c7-4-1-2-5(8)6(9)3-4/h1-3H,7-9H2","pKaH2",3.7,,,,,"K16",,,"aniline, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin465","Nc1cc(N)c(O)c(N)c1O","InChI=1S/C6H9N3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H,7-9H2","pKaH3",1.2,23,,"O","Uncertain","E16",,,"aniline, 3,5-diamino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","23?", +"perrin465","Nc1cc(N)c(O)c(N)c1O","InChI=1S/C6H9N3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H,7-9H2","pKaH2",3.6,23,,"O","Uncertain","E16",,,"aniline, 3,5-diamino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","23?", +"perrin465","Nc1cc(N)c(O)c(N)c1O","InChI=1S/C6H9N3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H,7-9H2","pKaH1",5.8,23,,"O","Uncertain","E16",,,"aniline, 3,5-diamino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","23?", +"perrin465","Nc1cc(N)c(O)c(N)c1O","InChI=1S/C6H9N3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H,7-9H2","pKa1",10.1,23,,"O","Uncertain","E16",,,"aniline, 3,5-diamino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","23?", +"perrin465","Nc1cc(N)c(O)c(N)c1O","InChI=1S/C6H9N3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H,7-9H2","pKa2",11.9,23,,"O","Uncertain","E16",,,"aniline, 3,5-diamino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","23?", +"perrin466","Nc1cc(N)c(O)c(N)c1","InChI=1S/C6H9N3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,7-9H2","pKaH3",1,23,,"O","Uncertain","E16",,,"aniline, 3,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","23?", +"perrin466","Nc1cc(N)c(O)c(N)c1","InChI=1S/C6H9N3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,7-9H2","pKaH2",3.1,23,,"O","Uncertain","E16",,,"aniline, 3,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","23?", +"perrin466","Nc1cc(N)c(O)c(N)c1","InChI=1S/C6H9N3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,7-9H2","pKaH1",6,23,,"O","Uncertain","E16",,,"aniline, 3,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","23?", +"perrin466","Nc1cc(N)c(O)c(N)c1","InChI=1S/C6H9N3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,7-9H2","pKa1",10.5,23,,"O","Uncertain","E16",,,"aniline, 3,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","23?", +"perrin467","Nc1ccc(Br)cc1Br","InChI=1S/C6H5Br2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2","pKaH1",2.3,15,"C=0.005","E3bg","Uncertain","K18",,,"aniline, 2,4-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin468","Nc1c(Br)cccc1Br","InChI=1S/C6H5Br2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2","pKaH1",0.38,22,"C=10-4","O6","Uncertain","G12",,,"aniline, 2,6-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin468","Nc1c(Br)cccc1Br","InChI=1S/C6H5Br2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2","pKaH1",0.35,25,"C=10-4","O6","Uncertain","G12",,,"aniline, 2,6-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin469","Nc1cc(Br)cc(Br)c1","InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.34,25,"C=0.001, I=0.02","O5","Approximate","B142",,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin469","Nc1cc(Br)cc(Br)c1","InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.38,23,"C=10-4, McIlvaine's buffers, ""mixed"" constant","O5","Uncertain","G12",,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin469","Nc1cc(Br)cc(Br)c1","InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.6,16,"C=0.005","E3bg","Uncertain","K18",,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin470","Nc1cc(Br)c(O)c(Br)c1","InChI=1S/C6H5Br2NO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H,9H2","pKaH1",3.2,20,"C=10-4, McIlvaine's buffers, ""mixed"" constant","O5","Uncertain","G12",,,"aniline, 3,5-dibromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin471","COc1c(Br)cc(N)cc1Br","InChI=1S/C7H7Br2NO/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3","pKaH1",2.98,22,"C=10-4, McIlvaine's buffers, ""mixed"" constant","O5","Uncertain","G12",,,"aniline, 3,5-dibromo-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin472","Cc1cc(Br)c(N)c(Br)c1","InChI=1S/C7H7Br2N/c1-4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3","pKaH1",0.69,21,"C=10-4","O6","Uncertain","G12",,,"aniline, 2,6-dibromo-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin473","Cc1c(Br)cc(N)cc1Br","InChI=1S/C7H7Br2N/c1-4-6(8)2-5(10)3-7(4)9/h2-3H,10H2,1H3","pKaH1",2.87,15,"C=10-4, McIlvaine's buffers, ""mixed"" constant","O5","Uncertain","G12",,,"aniline, 3,5-dibromo-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin474","CCCCN(CCCC)c1ccccc1","InChI=1S/C14H23N/c1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3","pKaH1",6.3,19,"C=6x10-5","O5","Approximate","G21",,,"aniline, N,N-di-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin475","CC(C)(C)c1cc(N)cc(C(C)(C)C)c1","InChI=1S/C14H23N/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,15H2,1-6H3","pKaH1",4.97,25,,"E3dg","Approximate","B149",,,"aniline, 3,5-di-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin476","CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1","InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3","pKaH1",8.96,25,"I=0.7, ""mixed"" constant","E3dg","Uncertain","K58",,,"aniline, 4-[3-(dibutylamino)propoxycarbonyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin477","CC(C)(C)c1cc(N)cc(C(C)(C)C)c1[N+](=O)[O-]","InChI=1S/C14H22N2O2/c1-13(2,3)10-7-9(15)8-11(14(4,5)6)12(10)16(17)18/h7-8H,15H2,1-6H3","pKaH1",2.93,25,,"O6","Approximate","B149",,,"aniline, 3,5-di-t-butyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin478","Nc1ccc(Cl)cc1Cl","InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2","pKaH1",2.05,22,"HCl solutions","O6","Approximate","H53",,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+2","HCl" +"perrin478","Nc1ccc(Cl)cc1Cl","InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2","pKaH1",2.55,22,"DCl solutions","O6","Approximate","H53",,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+2","DCl" +"perrin478","Nc1ccc(Cl)cc1Cl","InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2","pKaH1",2,25,"C=8x10-5, HCl solutions","O6","Approximate","P5",,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HCl" +"perrin478","Nc1ccc(Cl)cc1Cl","InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2","pKaH1",2.14,21,"Neutral Red as indicator","O2","Uncertain","B104",,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin479","Nc1cc(Cl)ccc1Cl","InChI=1S/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2","pKaH1",1.57,22,"C=10-4, Sorensen’s buffers, ""mixed"" constants","O5","Uncertain","G12",,,"aniline, 2,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin480","CN(C)c1c(Cl)cc([N+](=O)[O-])cc1Cl","InChI=1S/C8H8Cl2N2O2/c1-11(2)8-6(9)3-5(12(13)14)4-7(8)10/h3-4H,1-2H3","pKaH1",-0.23,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03","O6","Uncertain","L15",,,"aniline, 2,6-dichloro-N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HClO4 and acetic acid" +"perrin481","Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2","pKaH1",-3.61,25,"From overlap in methanesulphonic acid solutions","O6","Uncertain","B19",,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"methanesulphonic acid" +"perrin481","Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2","pKaH1",-3.34,25,"Taking pK of 4-nitroaniline=0.993","O6","Uncertain","H19",,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+3", +"perrin481","Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2","pKaH1",-3.3,20,"From overlap in nitric acid solutions","O6","Uncertain","D19",,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"nitric acid" +"perrin481","Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2","pKaH1",-3.16,22,"H2SO4 solutions","O6","Uncertain","H53",,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22+2","H2SO4" +"perrin481","Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2","pKaH1",-2.73,22,"D2SO4 solutions","O6","Uncertain","H53",,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22+2","D2SO4" +"perrin481","Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2","pKaH1",-3.79,25,"H2SO4, acetic acid solutions, taking pk of 4-chloro-2-nitroaniline taken=-1.03","O6","Uncertain","H15",,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4 and acetic acid" +"perrin482","Nc1c(Cl)cc([N+](=O)[O-])cc1Cl","InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2","pKaH1",-2.55,20,"From overlap in nitric acid solutions","O6","Uncertain","D19",,,"aniline, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"nitric acid" +"perrin483","CCN(CC)c1ccccc1","InChI=1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3","pKaH1",6.61,22,"I=0.001, extrapolation from water, ethanol mixtures","E3ah","Approximate","H16",," Other measurement: P56","aniline, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin484","CCN(CC)CCOC(=O)c1ccc(N)cc1","InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3","pKaH1",8.05,15,"C~0.005 to 0.01","O2","Uncertain","K47",,,"aniline, 4-(2-diethylamino)ethoxycarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin484","CCN(CC)CCOC(=O)c1ccc(N)cc1","InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3","pKaH2",2.45,15,"C~0.005 to 0.01","O2","Uncertain","K47",,,"aniline, 4-(2-diethylamino)ethoxycarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin484","CCN(CC)CCOC(=O)c1ccc(N)cc1","InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3","pKaH1",8.98,25,"I not stated","E3bg","Uncertain","L54",,,"aniline, 4-(2-diethylamino)ethoxycarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin484","CCN(CC)CCOC(=O)c1ccc(N)cc1","InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3","pKaH1",8.91,25,"C=0.005","E3dg","Uncertain","K58",,,"aniline, 4-(2-diethylamino)ethoxycarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin485","CCN(CC)C(COC(=O)c1ccc(N)cc1)CC(C)C","InChI=1S/C17H28N2O2/c1-5-19(6-2)16(11-13(3)4)12-21-17(20)14-7-9-15(18)10-8-14/h7-10,13,16H,5-6,11-12,18H2,1-4H3","pKaH1",9.4,25,"C=0.001","E3dg","Uncertain","K58",,,"aniline, 4-((2-diethylamino-4-methyl)pentyloxycarbonyl))-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin486","CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C10H13N3O4/c1-3-11(4-2)9-6-5-8(12(14)15)7-10(9)13(16)17/h5-7H,3-4H2,1-2H3","pKaH1",0.18,,"HClO4, acetic acid solutions, taking pk of 4-chloro-2-nitroaniline taken=-1.03","O6","Uncertain","L15",,,"aniline, N,N-diethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HClO4 and acetic acid" +"perrin487","CCN(CC)c1ccccc1C","InChI=1S/C11H17N/c1-4-12(5-2)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3","pKaH1",7.24,21,"I=0.0005, extrapolation from water, ethanol mixtures","E3ah","Approximate","H16",,,"aniline, N,N-diethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin487","CCN(CC)c1ccccc1C","InChI=1S/C11H17N/c1-4-12(5-2)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3","pKaH1",7.239,25,"(c) I=0.007 to 0.15","O5, R4","Reliable","B33",,,"aniline, N,N-diethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin488","CCN(CC)c1cccc(C)c1","InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3","pKaH1",7.12,25,,"O5","Uncertain","B46",,,"aniline, N,N-diethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","room_temp.", +"perrin489","CCN(CC)c1ccc(C)cc1","InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3","pKaH1",7.13,23,"I=0.0005, extrapolation from water, ethanol mixtures","E3ah","Approximate","H16",,,"aniline, N,N-diethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin490","CCN(CC)c1ccc(N=O)cc1","InChI=1S/C10H14N2O/c1-3-12(4-2)10-7-5-9(11-13)6-8-10/h5-8H,3-4H2,1-2H3","pKaH1",4.11,25,"5% ethanol solution","O5","Uncertain","K10",,,"aniline, N,N-diethyl-4-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25?","ethanol" +"perrin491","CCN(CC)c1ccc(S(N)(=O)=O)cc1","InChI=1S/C10H16N2O2S/c1-3-12(4-2)9-5-7-10(8-6-9)15(11,13)14/h5-8H,3-4H2,1-2H3,(H2,11,13,14)","pKaH1",1.752,24,"C=4x10-5","O6","Approximate","K40",,,"aniline, N',N'-diethylsulphamoyl-","['manual_no_smiles']",1,,"perrin",,"AH","24+1", +"perrin492","Nc1ccc(O)cc1O","InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2","pKaH1",5.7,23,,"O","Uncertain","E16",,,"aniline, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","23?", +"perrin492","Nc1ccc(O)cc1O","InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2","pKa1",9.3,23,,"O","Uncertain","E16",,,"aniline, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","23?", +"perrin492","Nc1ccc(O)cc1O","InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2","pKa2",11.3,23,,"O","Uncertain","E16",,,"aniline, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","23?", +"perrin493","Nc1c(O)cccc1O","InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2","pKaH1",5.1,23,,"O","Uncertain","E16",,,"aniline, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","23?", +"perrin493","Nc1c(O)cccc1O","InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2","pKa1",9.3,23,,"O","Uncertain","E16",,,"aniline, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","23?", +"perrin493","Nc1c(O)cccc1O","InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2","pKa2",11.6,23,,"O","Uncertain","E16",,,"aniline, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","23?", +"perrin494","CC(C)N(c1ccccc1)C(C)C","InChI=1S/C12H19N/c1-10(2)13(11(3)4)12-8-6-5-7-9-12/h5-11H,1-4H3","pKaH1",7.37,25,"C=0.001, extrapolation from water, ethanol mixtures","E3dg","Approximate","G21",,,"aniline, N,N-di-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin495","COc1cc(N)cc(OC)c1","InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3","pKaH1",3.82,25,"C=0.001, I=0.02","O5","Approximate","B142",,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin496","CN(C)c1ccccc1","InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3","pKaH1",5.068,25,"I=0.05 +Method includes activity corrections","O5","Reliable","F14",," Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin496","CN(C)c1ccccc1","InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3","pKaH1",5.15,25,"I<0.01","E1cg, R4","Reliable","B1",," Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin496","CN(C)c1ccccc1","InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3","pKaH1",5.178,20,"(c)","O1, R4","Reliable","W32",," Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin496","CN(C)c1ccccc1","InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3","pKaH1",5.05,25.5,"I=0.004","E3ah","Approximate","H16",," Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin496","CN(C)c1ccccc1","InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3","pKaH1",5.15,25,"C=0.01, f+/- taken=f+/-(HCl)","E1cg","Approximate","M15",," Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin496","CN(C)c1ccccc1","InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3","pKaH1",5.12,25,"I=0.003 to 0.005","E3dg","Approximate","W22",," Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin497","CNc1ccccc1C","InChI=1S/C8H11N/c1-7-5-3-4-6-8(7)9-2/h3-6,9H,1-2H3","pKaH1",4.62,23,"I=0.01","E3ah","Approximate","H16",,,"aniline, N,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin498","CNc1cccc(C)c1","InChI=1S/C8H11N/c1-7-4-3-5-8(6-7)9-2/h3-6,9H,1-2H3","pKaH1",5,21,"I=0.01","E3ah","Approximate","H16",,,"aniline, N,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin499","CNc1ccc(C)cc1","InChI=1S/C8H11N/c1-7-3-5-8(9-2)6-4-7/h3-6,9H,1-2H3","pKaH1",5.36,23,"I=0.01","E3ah","Approximate","H16",,,"aniline, N,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin500","Cc1cccc(N)c1C","InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3","pKaH1",4.72,17,"C=0.01","E3bg","Approximate","K18",,,"aniline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin500","Cc1cccc(N)c1C","InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3","pKaH1",4.7,25,"I=0.05","O5","Approximate","B37",,,"aniline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin500","Cc1cccc(N)c1C","InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3","pKaH1",4.72,25,"I=0.003 to 0.005","O5","Approximate","W21",,,"aniline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin500","Cc1cccc(N)c1C","InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3","pKaH1",4.7,25,"I=0.003 to 0.005","Kin","Uncertain","B82",,,"aniline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin501","Cc1ccc(N)c(C)c1","InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3","pKaH1",4.89,25,"I=0.05","O5","Approximate","B37",,,"aniline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin501","Cc1ccc(N)c(C)c1","InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3","pKaH1",4.84,25,"I=0.05",,,"K37",,,"aniline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin501","Cc1ccc(N)c(C)c1","InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3","pKaH1",4.89,25,"I=0.05","Kin","Uncertain","B82",,,"aniline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin502","Cc1ccc(C)c(N)c1","InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3","pKaH1",4.53,25,"I=0.05","O5","Approximate","B37",," Other measurement: G32 + - Other measurement: G32","aniline, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin502","Cc1ccc(C)c(N)c1","InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3","pKaH1",4.57,25,"I=0.003 to 0.005","E3dg","Approximate","W22",," Other measurement: G32 + - Other measurement: G32","aniline, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin502","Cc1ccc(C)c(N)c1","InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3","pKaH1",4.53,25,"I=0.003 to 0.005","Kin","Uncertain","B82",," Other measurement: G32 + - Other measurement: G32","aniline, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin503","Cc1cccc(C)c1N","InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3","pKaH1",3.95,25,"I=0.05","O5","Approximate","B37",," Other measurement: G32","aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin503","Cc1cccc(C)c1N","InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3","pKaH1",3.89,25,"I=0.003 to 0.005","E3dg","Approximate","W22",," Other measurement: G32","aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin503","Cc1cccc(C)c1N","InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3","pKaH1",4.25,22,"C=10-4, McIlvaine’s buffers, “mixed” constant","O5","Uncertain","G12",," Other measurement: G32","aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin503","Cc1cccc(C)c1N","InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3","pKaH1",3.95,25,"C=10-4, McIlvaine’s buffers, “mixed” constant","Kin","Uncertain","B82",," Other measurement: G32","aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin504","Cc1ccc(N)cc1C","InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3","pKaH1",5.3,17,"C=0.01","E3bg","Approximate","K18",,,"aniline, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin504","Cc1ccc(N)cc1C","InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3","pKaH1",5.17,25,"I=0.05","O5","Approximate","B37",,,"aniline, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin504","Cc1ccc(N)cc1C","InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3","pKaH1",5.17,25,"I=0.05","Kin","Uncertain","B82",,,"aniline, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin505","Cc1cc(C)cc(N)c1","InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3","pKaH1",4.79,1.85,"C=0.004","E3b","Approximate","G12",," Other measurement: G32","aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin505","Cc1cc(C)cc(N)c1","InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3","pKaH1",4.91,25,"I=0.003 to 0.005","O5","Approximate","W21",," Other measurement: G32","aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin506","CN(C)c1ccc(N)cc1","InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3","pKaH1",6.59,25,"Few details",,"Uncertain","H9",,,"aniline, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin507","CCC(C)(CN(C)C)OC(=O)c1ccc(N)cc1","InChI=1S/C14H22N2O2/c1-5-14(2,10-16(3)4)18-13(17)11-6-8-12(15)9-7-11/h6-9H,5,10,15H2,1-4H3","pKaH1",8.91,25,"C=0.001","E3dg","Uncertain","K58",,,"aniline, 4-((1-dimethylaminomethyl-1-methyl)propoxycarbonyl)-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin509","CN(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C8H9N3O4/c1-9(2)7-4-3-6(10(12)13)5-8(7)11(14)15/h3-5H,1-2H3","pKaH1",-1,25,"From overlap in sulphuric acid solutions","O6","Approximate","B19",,,"aniline, N,N-dimethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"sulphuric acid" +"perrin510","CN(C)c1cccc([N+](=O)[O-])c1","InChI=1S/C8H10N2O2/c1-9(2)7-4-3-5-8(6-7)10(11)12/h3-6H,1-2H3","pKaH1",2.626,25,"(m) I=0.001 to 0.10 +Method includes activity corrections","O5","Reliable","F14",,,"aniline, N,N-dimethyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin510","CN(C)c1cccc([N+](=O)[O-])c1","InChI=1S/C8H10N2O2/c1-9(2)7-4-3-5-8(6-7)10(11)12/h3-6H,1-2H3","pKaH1",2.654,20,"(m) I=0.001 to 0.10 +Method includes activity corrections","O1, R4","Reliable","W32",,,"aniline, N,N-dimethyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin510","CN(C)c1cccc([N+](=O)[O-])c1","InChI=1S/C8H10N2O2/c1-9(2)7-4-3-5-8(6-7)10(11)12/h3-6H,1-2H3","pKaH1",2.47,25,"(c) C=3x10-5, pK of 4-nitroaniline taken as 1.11","O6","Approximate","R22",,,"aniline, N,N-dimethyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin511","CN(C)c1ccc([N+](=O)[O-])cc1","InChI=1S/C8H10N2O2/c1-9(2)7-3-5-8(6-4-7)10(11)12/h3-6H,1-2H3","pKaH1",0.607,25,"(m) I=0.11 +Method includes activity corrections","O5","Reliable","F14",," Other measurement: K10","aniline, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin511","CN(C)c1ccc([N+](=O)[O-])cc1","InChI=1S/C8H10N2O2/c1-9(2)7-3-5-8(6-4-7)10(11)12/h3-6H,1-2H3","pKaH1",0.67,20,"(m) I=0.11 +Method includes activity corrections","O1, R4","Reliable","W32",," Other measurement: K10","aniline, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin511","CN(C)c1ccc([N+](=O)[O-])cc1","InChI=1S/C8H10N2O2/c1-9(2)7-3-5-8(6-4-7)10(11)12/h3-6H,1-2H3","pKaH1",0.92,25,"(c) C=2x10-5, pK of 4-nitroaniline taken as 1.11","O6","Approximate","R22",," Other measurement: K10","aniline, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin512","Cc1c(N)ccc([N+](=O)[O-])c1C","InChI=1S/C8H10N2O2/c1-5-6(2)8(10(11)12)4-3-7(5)9/h3-4H,9H2,1-2H3","pKaH1",1.96,25,"“Mixed” constant","O5","Uncertain","W21",,,"aniline, 2,3-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin513","Cc1cc([N+](=O)[O-])cc(C)c1N","InChI=1S/C8H10N2O2/c1-5-3-7(10(11)12)4-6(2)8(5)9/h3-4H,9H2,1-2H3","pKaH1",0.98,22,"C=10-4","O6","Uncertain","G12",,,"aniline, 2,6-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin514","Cc1cc(N)cc(C)c1[N+](=O)[O-]","InChI=1S/C8H10N2O2/c1-5-3-7(9)4-6(2)8(5)10(11)12/h3-4H,9H2,1-2H3","pKaH1",2.54,20.5,"C=5x10-4, Sorensen’s buffers, ""mixed"" constant","O5","Uncertain","G12",,,"aniline, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin514","Cc1cc(N)cc(C)c1[N+](=O)[O-]","InChI=1S/C8H10N2O2/c1-5-3-7(9)4-6(2)8(5)10(11)12/h3-4H,9H2,1-2H3","pKaH1",2.59,25,"“Mixed” constant",,"Uncertain","W21",,,"aniline, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin515","CN(C)c1ccc(N=O)cc1","InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3","pKaH1",4.544,25,"(m) I=0.03 to 0.05 +Method includes activity corrections","O5","Reliable","F14",," Other measurements: K10, P56","aniline, N,N-dimethyl-4-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin516","CC(C)(C)CNc1ccccc1","InChI=1S/C11H17N/c1-11(2,3)9-12-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3","pKaH1",4.17,25,"C=0.001, extrapolation from water, ethanol mixtures","E3dg","Approximate","G21",,,"aniline, N-(2,2-dimethyl)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin518","CN(C)c1cccc(C(F)(F)F)c1","InChI=1S/C9H10F3N/c1-13(2)8-5-3-4-7(6-8)9(10,11)12/h3-6H,1-2H3","pKaH1",3.27,25,"C=3x10-5, pK of 4-nitroaniline taken as 1.11","O6","Approximate","R22",,,"aniline, N,N-dimethyl-3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin519","CN(C)c1ccc(C(F)(F)F)cc1","InChI=1S/C9H10F3N/c1-13(2)8-5-3-7(4-6-8)9(10,11)12/h3-6H,1-2H3","pKaH1",2.67,25,"C=3x10-5, pK of 4-nitroaniline taken as 1.11","O6","Approximate","R22",,,"aniline, N,N-dimethyl-4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin520","CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3","pKaH1",-4.81,25,"Taking pK of 4-nitroaniline=0.99","O6","Uncertain","H19",,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+3", +"perrin520","CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3","pKaH1",-4.98,22,"H2SO4 solutions","O6","Uncertain","H53",,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22+2","H2SO4" +"perrin520","CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3","pKaH1",-4.67,22,"D2SO4 solutions","O6","Uncertain","H53",,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22+2","D2SO4" +"perrin520","CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3","pKaH1",-4.85,25,"H2SO4 acetic acid solutions, pK of 4-chloro-2-nitroaniline taken=-1.03","O6","Uncertain","H15",,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4 and acetic acid" +"perrin521","Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2","pKaH1",-4.53,25,"Taking pK of 4-nitroaniline=0.99","O6","Uncertain","H19",,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+3", +"perrin521","Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2","pKaH1",-4.42,22,"H2SO4 solutions","O6","Uncertain","H53",,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+2","H2SO4" +"perrin521","Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2","pKaH1",-4.03,22,"D2SO4 solutions","O6","Uncertain","H53",,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+2","D2SO4" +"perrin522","CCCN(CCC)c1ccccc1","InChI=1S/C12H19N/c1-3-10-13(11-4-2)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3","pKaH1",5.68,23,"I=0.0005, extrapolation from water, ethanol mixtures","E3ah","Uncertain","H16",,,"aniline, N,N-dipropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin523","CCOc1ccccc1N","InChI=1S/C8H11NO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3","pKaH1",4.43,28,"I=0.01","E3ah","Approximate","H16",,,"aniline, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin524","CCOc1cccc(N)c1","InChI=1S/C8H11NO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2,9H2,1H3","pKaH1",4.13,28,"I=0.01","E3ah","Approximate","H16",,,"aniline, 3-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin524","CCOc1cccc(N)c1","InChI=1S/C8H11NO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2,9H2,1H3","pKaH1",4.18,25,"C=0.001, I=0.02","O5","Approximate","B142",,,"aniline, 3-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin525","CCOc1ccc(N)cc1","InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","pKaH1",5.2,28,"I=0.01","E3ah","Approximate","H16",,,"aniline, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin526","CCOC(=O)c1ccccc1N","InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3","pKaH1",2.18,25,,"Cat","Uncertain","C57",,,"aniline, 2-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin527","CCOC(=O)c1ccc(N)cc1","InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3","pKaH1",2.508,25,"C=3x10-5 and 6x10-5","O1","Approximate","R23",," Other measurement: J13","aniline, 4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin527","CCOC(=O)c1ccc(N)cc1","InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3","pKaH1",2.366,26,"C=6x10-5","O6","Approximate","K40",," Other measurement: J13","aniline, 4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","26+1", +"perrin527","CCOC(=O)c1ccc(N)cc1","InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3","pKaH1",2.8,25,"C=0.01","E3dg","Uncertain","K58",," Other measurement: J13","aniline, 4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin528","CCOC(=O)c1ccccc1N(C)C","InChI=1S/C11H15NO2/c1-4-14-11(13)9-7-5-6-8-10(9)12(2)3/h5-8H,4H2,1-3H3","pKaH1",5.48,25,"C=0.04","E3bh","Approximate","E8",,,"aniline, 2-ethoxycarbonyl-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin529","CCOc1ccc(N=C(C)Nc2ccc(OCC)cc2)cc1","InChI=1S/C18H22N2O2/c1-4-21-17-10-6-15(7-11-17)19-14(3)20-16-8-12-18(13-9-16)22-5-2/h6-13H,4-5H2,1-3H3,(H,19,20)","pKaH1",9.27,25,"C=10-4","E3dg","Uncertain","K58",,,"aniline, 4-ethoxy-N-(1-(p-ethoxyphenylimino)ethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin530","CCNc1ccccc1","InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3","pKaH1",5.12,24,"I=0.002, extrapolation from water, alcohol mixtures","E3ah","Approximate","H16",,,"aniline, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin530","CCNc1ccccc1","InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3","pKaH1",5.12,20,"I~0.01","E2, quinh. and H, O2","Uncertain","P56",,,"aniline, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin531","CCc1ccccc1N","InChI=1S/C8H11N/c1-2-7-5-3-4-6-8(7)9/h3-6H,2,9H2,1H3","pKaH1",4.37,25,"I=0.003 to 0.005","E3dg","Approximate","W22",,,"aniline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin532","CCc1cccc(N)c1","InChI=1S/C8H11N/c1-2-7-4-3-5-8(9)6-7/h3-6H,2,9H2,1H3","pKaH1",4.7,25,"C=0.001, I=0.02","O5","Approximate","B142",,,"aniline, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin533","CCN(C)c1ccccc1","InChI=1S/C9H13N/c1-3-10(2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3","pKaH1",6.02,22,"I=0.002, extrapolation from water, alcohol mixtures","E3ah","Uncertain","H16",,,"aniline, N-ethyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin534","CCNc1ccccc1C","InChI=1S/C9H13N/c1-3-10-9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3","pKaH1",4.96,22.5,"I=0.004","E3ah","Approximate","H16",,,"aniline, N-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin535","CCNc1ccc(C)cc1","InChI=1S/C9H13N/c1-3-10-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3","pKaH1",5.72,22,"I=0.005","E3ah","Approximate","H16",,,"aniline, N-ethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin536","CCC(C)(CC)Nc1ccccc1","InChI=1S/C12H19N/c1-4-12(3,5-2)13-11-9-7-6-8-10-11/h6-10,13H,4-5H2,1-3H3","pKaH1",6.34,25,"C=0.001, extrapolation from water, ethanol mixtures","E3dg","Approximate","G21",,,"aniline, N-(1-ethyl-1-methyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin536","CCC(C)(CC)Nc1ccccc1","InChI=1S/C12H19N/c1-4-12(3,5-2)13-11-9-7-6-8-10-11/h6-10,13H,4-5H2,1-3H3","pKaH1",6.3,30,"No details",,"Uncertain","V13",,,"aniline, N-(1-ethyl-1-methyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin537","CCCN(CC)c1ccccc1","InChI=1S/C11H17N/c1-3-10-12(4-2)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3","pKaH1",6.39,22,"I=0.0008, extrapolation from water, ethanol mixtures","E3ah","Uncertain","H16",,,"aniline, N-ethyl-N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin538","CCS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1","InChI=1S/C8H12N2O4S2/c1-2-15(11,12)10-7-3-5-8(6-4-7)16(9,13)14/h3-6,10H,2H2,1H3,(H2,9,13,14)","pKaH1",3.1,,"I=0.2 =corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3bh","Uncertain","B47",,,"aniline, N'-ethylsulphonyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin538","CCS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1","InChI=1S/C8H12N2O4S2/c1-2-15(11,12)10-7-3-5-8(6-4-7)16(9,13)14/h3-6,10H,2H2,1H3,(H2,9,13,14)","pKb",12.52,,"I=0.2 =corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"aniline, N'-ethylsulphonyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin539","Nc1ccccc1F","InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",3.2,25,"C=3x10-4","O6","Approximate","B66",,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin539","Nc1ccccc1F","InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",3.25,20,"C=3x10-4","O6","Approximate","B65",,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin539","Nc1ccccc1F","InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",3.2,25,"C=3x10-4","O6","Approximate","B65",,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin539","Nc1ccccc1F","InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",3.12,30,"C=3x10-4","O6","Approximate","B65",,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin539","Nc1ccccc1F","InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",3.05,35,"C=3x10-4","O6","Approximate","B65",,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin539","Nc1ccccc1F","InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",3,40,"C=3x10-4","O6","Approximate","B65",,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin539","Nc1ccccc1F","InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.96,25,"C=3x10-4","E3bg","Approximate","B54",,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin540","Nc1cccc(F)c1","InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.5,25,"C=0.001, I=0.02","O5","Approximate","B142",,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin540","Nc1cccc(F)c1","InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.59,25,"C=4.5 X 10-4 +Method includes activity corrections","O5","Approximate","B66",,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin540","Nc1cccc(F)c1","InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.66,20,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin540","Nc1cccc(F)c1","InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.57,25,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin540","Nc1cccc(F)c1","InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.48,30,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin540","Nc1cccc(F)c1","InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.42,35,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin540","Nc1cccc(F)c1","InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.37,40,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin540","Nc1cccc(F)c1","InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.41,25,"Method includes activity corrections","E3bg","Approximate","B54",,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin540","Nc1cccc(F)c1","InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.39,25,"Few exp. details","O2","Uncertain","K21",,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin541","Nc1ccc(F)cc1","InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.65,25,"C=4.5 X 10-4 +Method includes activity corrections","O5","Approximate","B66",,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin541","Nc1ccc(F)cc1","InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.73,20,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin541","Nc1ccc(F)cc1","InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.65,25,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin541","Nc1ccc(F)cc1","InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.56,30,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin541","Nc1ccc(F)cc1","InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.48,35,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin541","Nc1ccc(F)cc1","InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.39,40,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin541","Nc1ccc(F)cc1","InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.64,25,"Method includes activity corrections","E3bg","Approximate","B54",,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin541","Nc1ccc(F)cc1","InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.53,25,"Few exp. details","O2","Uncertain","K21",,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin542","Nc1ccc(C=O)cc1","InChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2","pKaH1",1.76,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",,,"aniline, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin544","NS(=O)(=O)c1ccc(NCc2ccco2)cc1","InChI=1S/C11H12N2O3S/c12-17(14,15)11-5-3-9(4-6-11)13-8-10-2-1-7-16-10/h1-7,13H,8H2,(H2,12,14,15)","pKaH1",10.88,,"Corrected from 50% ethanol using calibration curve","E3bg","Uncertain","B47",,,"aniline, N'-furfuryl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"AH",,"50% ethanol" +"perrin544","NS(=O)(=O)c1ccc(NCc2ccco2)cc1","InChI=1S/C11H12N2O3S/c12-17(14,15)11-5-3-9(4-6-11)13-8-10-2-1-7-16-10/h1-7,13H,8H2,(H2,12,14,15)","pKb",11.74,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"aniline, N'-furfuryl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin545","N=C(N)NS(=O)(=O)c1ccc(N)cc1","InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)","pKb1",11.25,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"aniline, 4-guanidinosulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin545","N=C(N)NS(=O)(=O)c1ccc(N)cc1","InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)","pKb2",13.52,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"aniline, 4-guanidinosulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin546","CCCCCCNc1ccccc1","InChI=1S/C12H19N/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10,13H,2-4,8,11H2,1H3","pKaH1",5.42,19,"C=6x10-5","O5","Approximate","G21",,,"aniline, N-n-hexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin547","CCCC(C)(C)Nc1ccccc1","InChI=1S/C12H19N/c1-4-10-12(2,3)13-11-8-6-5-7-9-11/h5-9,13H,4,10H2,1-3H3","pKaH1",6.3,30,"No details",,"Uncertain","V14",,,"aniline, N-t-hexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin548","ONc1ccccc1","InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H","pKaH1",3.2,,"No details","O5","Uncertain","B57",,,"aniline, N-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin549","Nc1ccccc1O","InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKaH1",4.781,20,"C=0.005","E3bg","Approximate","P22",,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin549","Nc1ccccc1O","InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKa1",9.967,20,"C=0.005","E3bg","Approximate","P22",,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin549","Nc1ccccc1O","InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKaH1",4.84,20,"C=0.001","E3bg","Approximate","S49",,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin549","Nc1ccccc1O","InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKa1",10.01,20,"C=0.001","E3bg","Approximate","S49",,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin549","Nc1ccccc1O","InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKaH1",4.72,21,"-log f = AI^[1/3], I=0.01 to 0.02","E3a","Uncertain","K66",,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin549","Nc1ccccc1O","InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKa1",9.71,22,"-log f = AI^[1/3], I=0.01 to 0.02","E3a","Uncertain","K66",,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin549","Nc1ccccc1O","InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKaH1",4.7,23,"-log f = AI^[1/3], I=0.01 to 0.02","O","Uncertain","E16",,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","23?", +"perrin549","Nc1ccccc1O","InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKa1",9.7,23,"-log f = AI^[1/3], I=0.01 to 0.02","O","Uncertain","E16",,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","23?", +"perrin549","Nc1ccccc1O","InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKaH1",4.7,20,"C=0.001","O5","Uncertain","S10",,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin549","Nc1ccccc1O","InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKa1",9.96,20,"C=0.001","O5","Uncertain","S10",,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin549","Nc1ccccc1O","InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKaH1",4.74,25,"“Mixed” constants, I not stated","O5","Uncertain","V1",,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin549","Nc1ccccc1O","InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKa1",9.66,25,"“Mixed” constants, I not stated","O5","Uncertain","V1",,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin549","Nc1ccccc1O","InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKaH1",4.65,25,"“Mixed” constants, I not stated","E3bg","Uncertain","V1",,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin549","Nc1ccccc1O","InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKa1",9.75,25,"“Mixed” constants, I not stated","E3bg","Uncertain","V1",,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin550","Nc1cccc(O)c1","InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2","pKaH1",4.17,21,"-log f = AI^[1/3], I=0.02","E3a","Uncertain","K66",,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin550","Nc1cccc(O)c1","InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2","pKa1",9.87,22,"-log f = AI^[1/3], I=0.02","E3a","Uncertain","K66",,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin550","Nc1cccc(O)c1","InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2","pKaH1",4.37,20,"I=0.1 (KCl), concentration constants","E1dg","Approximate","W36",,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin550","Nc1cccc(O)c1","InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2","pKa1",9.815,20,"I=0.1 (KCl), concentration constants","E1dg","Approximate","W36",,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin550","Nc1cccc(O)c1","InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2","pKaH1",4.3,25,"“Mixed” constants, I not stated","O5","Uncertain","V1",,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin550","Nc1cccc(O)c1","InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2","pKa1",9.83,25,"“Mixed” constants, I not stated","O5","Uncertain","V1",,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin550","Nc1cccc(O)c1","InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2","pKaH1",4.25,25,"“Mixed” constants, I not stated","E3bg","Uncertain","V1",,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin550","Nc1cccc(O)c1","InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2","pKa1",9.9,25,"“Mixed” constants, I not stated","E3bg","Uncertain","V1",,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin551","Nc1ccc(O)cc1","InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2","pKaH1",5.29,24.5,"C=0.004","E3b","Approximate","G12",,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin551","Nc1ccc(O)cc1","InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2","pKaH1",5.5,21,"-log f = AI^[1/3], I=0.02","E3a","Uncertain","K66",,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin551","Nc1ccc(O)cc1","InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2","pKa1",10.3,22,"-log f = AI^[1/3], I=0.02","E3a","Uncertain","K66",,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin551","Nc1ccc(O)cc1","InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2","pKaH1",5.5,23,"-log f = AI^[1/3], I=0.02","O","Uncertain","E16",,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","23?", +"perrin551","Nc1ccc(O)cc1","InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2","pKa1",10.3,23,"-log f = AI^[1/3], I=0.02","O","Uncertain","E16",,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","23?", +"perrin551","Nc1ccc(O)cc1","InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2","pKaH1",5.65,25,"“Mixed” constants, I not stated","O5","Uncertain","V1",,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin551","Nc1ccc(O)cc1","InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2","pKaH1",5.55,25,"“Mixed” constants, I not stated","E3bg","Uncertain","V1",,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin551","Nc1ccc(O)cc1","InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2","pKaH1",5.38,"not_stated","C=0.005","E3bg","Uncertain","P4",,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin551","Nc1ccc(O)cc1","InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2","pKa1",10.4,"not_stated","C=0.005","E3bg","Uncertain","P4",,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin551","Nc1ccc(O)cc1","InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2","pKaH1",5.7,25,"In 0.2 M buffer solutions, concentration constant","pH dependence of oxidn.-redn. potentials","Uncertain","F16",,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin552","Cc1cc(N)c(O)cc1C","InChI=1S/C8H11NO/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,9H2,1-2H3","pKaH1",5.26,20,"C=0.001","E3bg","Approximate","S49",,,"aniline, 2-hydroxy-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin552","Cc1cc(N)c(O)cc1C","InChI=1S/C8H11NO/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,9H2,1-2H3","pKa1",10.42,20,"C=0.001","E3bg","Approximate","S49",,,"aniline, 2-hydroxy-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin553","OCCNc1ccccc1","InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2","pKaH1",4.06,"not_stated","I not stated","O5","Uncertain","M48",,,"aniline, N-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin554","Cc1ccccc1NCCO","InChI=1S/C9H13NO/c1-8-4-2-3-5-9(8)10-6-7-11/h2-5,10-11H,6-7H2,1H3","pKaH1",4.18,"not_stated","I not stated","O5","Uncertain","M48",,,"aniline, N-(2-hydroxyethyl)-o-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin555","NS(=O)(=O)c1ccc(NCCO)cc1","InChI=1S/C8H12N2O3S/c9-14(12,13)8-3-1-7(2-4-8)10-5-6-11/h1-4,10-11H,5-6H2,(H2,9,12,13)","pKaH1",10.92,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3bh","Uncertain","B47",,,"aniline, N'-(2-hydroxy)ethyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin555","NS(=O)(=O)c1ccc(NCCO)cc1","InChI=1S/C8H12N2O3S/c9-14(12,13)8-3-1-7(2-4-8)10-5-6-11/h1-4,10-11H,5-6H2,(H2,9,12,13)","pKb",11.7,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"aniline, N'-(2-hydroxy)ethyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin556","CNc1ccc(O)cc1","InChI=1S/C7H9NO/c1-8-6-2-4-7(9)5-3-6/h2-5,8-9H,1H3","pKaH1",5.9,25,"In 0.2 M buffer solutions, concentration constant","pH-dependence of oxidn.-redn. potentials","Uncertain","F16",,,"aniline, 4-hydroxy-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin557","Nc1cc(S(=O)(=O)O)ccc1O","InChI=1S/C6H7NO4S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3,8H,7H2,(H,9,10,11)","pKaH1",4.121,20,"C=0.005","E3bg","Approximate","P22",,,"aniline, 2-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin557","Nc1cc(S(=O)(=O)O)ccc1O","InChI=1S/C6H7NO4S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3,8H,7H2,(H,9,10,11)","pKa1",9.146,20,"C=0.005","E3bg","Approximate","P22",,,"aniline, 2-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin558","Nc1ccccc1I","InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.6,25,"C=2x10-4","O6","Approximate","B66",,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin558","Nc1ccccc1I","InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.61,20,"C=2x10-4","O6","Approximate","B65",,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin558","Nc1ccccc1I","InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.55,25,"C=2x10-4","O6","Approximate","B65",,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin558","Nc1ccccc1I","InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.49,30,"C=2x10-4","O6","Approximate","B65",,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin558","Nc1ccccc1I","InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.43,35,"C=2x10-4","O6","Approximate","B65",,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin558","Nc1ccccc1I","InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.37,40,"C=2x10-4","O6","Approximate","B65",,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin559","Nc1cccc(I)c1","InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.61,25,"C=2x10-4 +Method includes activity corrections","O5","Approximate","B66",,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin559","Nc1cccc(I)c1","InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.66,20,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin559","Nc1cccc(I)c1","InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.59,25,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin559","Nc1cccc(I)c1","InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.52,30,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin559","Nc1cccc(I)c1","InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.45,35,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin559","Nc1cccc(I)c1","InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.38,40,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin559","Nc1cccc(I)c1","InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.68,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin559","Nc1cccc(I)c1","InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.5,25,"“Mixed” constant, I not stated","E3bg","Uncertain","V1",,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin560","Nc1ccc(I)cc1","InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.78,25,"C=5x10-4 +Method includes activity corrections","O4","Approximate","B66",,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin560","Nc1ccc(I)cc1","InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.87,20,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin560","Nc1ccc(I)cc1","InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.79,25,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin560","Nc1ccc(I)cc1","InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.71,30,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin560","Nc1ccc(I)cc1","InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.65,35,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin560","Nc1ccc(I)cc1","InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.58,40,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin560","Nc1ccc(I)cc1","InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.8,22.5,"Method includes activity corrections","O5","Uncertain","G1",,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22.5+2.5", +"perrin560","Nc1ccc(I)cc1","InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.84,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin560","Nc1ccc(I)cc1","InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.75,25,"“Mixed” constant, I not stated","E3bg","Uncertain","V1",,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin561","CC(C)CNc1ccccc1","InChI=1S/C10H15N/c1-9(2)8-11-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3","pKaH1",4.43,25,"C=0.001, extrapolation from water, ethanol mixtures","E3dg","Approximate","G21",,,"aniline, N-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin562","CC(C)CN(C)c1ccccc1","InChI=1S/C11H17N/c1-10(2)9-12(3)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3","pKaH1",5.2,25,,,,"V10",,,"aniline, N-isobutyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin563","CC(C)Nc1ccccc1","InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3","pKaH1",5.77,25,"C=0.001, extrapolation from water, ethanol mixtures","E3dg","Approximate","G21",,,"aniline, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin563","CC(C)Nc1ccccc1","InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3","pKaH1",5.5,25,"Insufficient details","E","Uncertain","B4",,,"aniline, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin564","CC(C)c1ccccc1N","InChI=1S/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3","pKaH1",4.42,25,"I=0.003 to 0.005","E3dg","Approximate","W22",,,"aniline, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin565","CC(C)c1cccc(N)c1","InChI=1S/C9H13N/c1-7(2)8-4-3-5-9(10)6-8/h3-7H,10H2,1-2H3","pKaH1",4.67,25,"C=0.001, I=0.02","O5","Approximate","B142",,,"aniline, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin566","Nc1ccccc1S","InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKaH1",3,20,"C=0.02, solution also contained ethanol","E3dg","Uncertain","D3",,,"aniline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin566","Nc1ccccc1S","InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKa1",6.59,20,"C=0.02, solution also contained ethanol","E3dg","Uncertain","D3",,,"aniline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin567","COc1ccccc1N","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","pKaH1",4.56,20,"I=0.01","E3ah","Approximate","H16",,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin567","COc1ccccc1N","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","pKaH1",4.52,25,"C=2x10-4 +Method includes activity corrections","O5","Approximate","B66",,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin567","COc1ccccc1N","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","pKaH1",4.61,20,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin567","COc1ccccc1N","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","pKaH1",4.52,25,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin567","COc1ccccc1N","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","pKaH1",4.45,30,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin567","COc1ccccc1N","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","pKaH1",4.35,35,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin567","COc1ccccc1N","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","pKaH1",4.28,40,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin567","COc1ccccc1N","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","pKaH1",4.59,25,"""Mixed"" constant, I not stated","O5","Uncertain","V1",,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin567","COc1ccccc1N","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","pKaH1",4.45,25,"""Mixed"" constant, I not stated","E3bg","Uncertain","V1",,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin568","COc1cccc(N)c1","InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",4.24,22,"I=0.01","E3ah","Approximate","H16",,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin568","COc1cccc(N)c1","InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",4.2,25,"C=0.001, I=0.02","O5","Approximate","B142",,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin568","COc1cccc(N)c1","InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",4.23,25,"C=2x10-4 +Method includes activity corrections","O5","Approximate","B66",,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin568","COc1cccc(N)c1","InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",4.3,20,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin568","COc1cccc(N)c1","InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",4.23,25,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin568","COc1cccc(N)c1","InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",4.15,30,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin568","COc1cccc(N)c1","InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",4.08,35,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin568","COc1cccc(N)c1","InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",3.99,40,"Method includes activity corrections","O5","Approximate","B65",,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin569","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",5.31,25,"I=0.003 to 0.017","E3cg, R2c","Approximate","G63",," Other measurement: B104","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin569","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",5.33,22.5,"I=0.01","E3ah","Approximate","H16",," Other measurement: B104","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin569","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",5.34,25,"C=3x10-4 +Method includes activity corrections","O5","Approximate","B66",," Other measurement: B104","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin569","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",5.44,20,"Method includes activity corrections","O5","Approximate","B65",," Other measurement: B104","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin569","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",5.34,25,"Method includes activity corrections","O5","Approximate","B65",," Other measurement: B104","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin569","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",5.24,30,"Method includes activity corrections","O5","Approximate","B65",," Other measurement: B104","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin569","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",5.16,35,"Method includes activity corrections","O5","Approximate","B65",," Other measurement: B104","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin569","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",5.08,40,"Method includes activity corrections","O5","Approximate","B65",," Other measurement: B104","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin569","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",5.43,20,"I=0.1 (KCl), concentration constant","E1dg","Approximate","W36",," Other measurement: B104","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin569","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",5.4,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",," Other measurement: B104","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin569","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",5.3,25,"“Mixed” constant, I not stated","E3bg","Uncertain","V1",," Other measurement: B104","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin570","COC(=O)c1ccccc1N","InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3","pKaH1",2.23,25,,"Cat.","Uncertain","C57",,,"aniline, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin571","COC(=O)c1cccc(N)c1","InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3","pKaH1",3.55,25,"C=0.001, I=0.02","O5","Approximate","B142",," Other measurement: C57","aniline, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin571","COC(=O)c1cccc(N)c1","InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3","pKaH1",3.44,25,"m=0.03","E3bh","Approximate","C40",," Other measurement: C57","aniline, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin572","COC(=O)c1ccc(N)cc1","InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3","pKaH1",2.465,25,"C=3x10-5","O1","Approximate","R23",," Other measurement: J13","aniline, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin572","COC(=O)c1ccc(N)cc1","InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3","pKaH1",2.404,25,"C=6x10-5","O6","Approximate","K40",," Other measurement: J13","aniline, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin573","COC(=O)c1ccccc1N(C)C","InChI=1S/C10H13NO2/c1-11(2)9-7-5-4-6-8(9)10(12)13-3/h4-7H,1-3H3","pKaH1",3.78,25,,"Cat.","Uncertain","C57",,,"aniline, 2-methoxycarbonyl-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin574","COC(=O)c1cccc(N(C)C)c1","InChI=1S/C10H13NO2/c1-11(2)9-6-4-5-8(7-9)10(12)13-3/h4-7H,1-3H3","pKaH1",3.86,25,,"Cat.","Uncertain","C57",,,"aniline, 3-methoxycarbonyl-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin575","COC(=O)c1ccc(N(C)C)cc1","InChI=1S/C10H13NO2/c1-11(2)9-6-4-8(5-7-9)10(12)13-3/h4-7H,1-3H3","pKaH1",2.52,25,,"Cat.","Uncertain","J13",,,"aniline, 4-methoxycarbonyl-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin576","CNc1ccccc1C(=O)OC","InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3","pKaH1",3.53,25,,"Cat.","Uncertain","C57",,,"aniline, 2-methoxycarbonyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin577","CNc1ccc(C(=O)OC)cc1","InChI=1S/C9H11NO2/c1-10-8-5-3-7(4-6-8)9(11)12-2/h3-6,10H,1-2H3","pKaH1",2.32,25,,"Cat.","Uncertain","J13",,,"aniline, 4-methoxycarbonyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin578","COc1ccc(N(C)C)cc1","InChI=1S/C9H13NO/c1-10(2)8-4-6-9(11-3)7-5-8/h4-7H,1-3H3","pKaH1",5.854,25,"(m) I=0.05 to 0.10 +Method includes activity corrections","O5","Reliable","F14",,,"aniline, 4-methoxy-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin578","COc1ccc(N(C)C)cc1","InChI=1S/C9H13NO/c1-10(2)8-4-6-9(11-3)7-5-8/h4-7H,1-3H3","pKaH1",5.893,20,"(c)","R4","Reliable","W32",,,"aniline, 4-methoxy-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin579","COc1cc(N)cc([N+](=O)[O-])c1","InChI=1S/C7H8N2O3/c1-12-7-3-5(8)2-6(4-7)9(10)11/h2-4H,8H2,1H3","pKaH1",2.11,25,"C=0.001, I=0.02","O5","Approximate","B142",,,"aniline, 3-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin580","CONc1ccc(S(N)(=O)=O)cc1","InChI=1S/C7H10N2O3S/c1-12-9-6-2-4-7(5-3-6)13(8,10)11/h2-5,9H,1H3,(H2,8,10,11)","pKa1",4.27,,,"E","Uncertain","G29",,,"aniline, N'-methoxy-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin580","CONc1ccc(S(N)(=O)=O)cc1","InChI=1S/C7H10N2O3S/c1-12-9-6-2-4-7(5-3-6)13(8,10)11/h2-5,9H,1H3,(H2,8,10,11)","pKb",12.03,,,"E","Uncertain","G29",,,"aniline, N'-methoxy-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin581","CNc1ccccc1","InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3","pKaH1",4.848,25,"I<0.01","E1cg, R4","Reliable","B1",," Other measurements: B104, G32, M52, P56","aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin581","CNc1ccccc1","InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3","pKaH1",4.84,25,"I=0.004 to 0.013","E3cg, R2c","Approximate","G63",," Other measurements: B104, G32, M52, P56","aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin581","CNc1ccccc1","InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3","pKaH1",4.86,25,"I=0.003 to 0.005","E3dg","Approximate","W22",," Other measurements: B104, G32, M52, P56","aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin581","CNc1ccccc1","InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3","pKaH1",4.82,27,"I=0.01, extrapolation from water, ethanol mixtures","E3ah","Uncertain","H16",," Other measurements: B104, G32, M52, P56","aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin581","CNc1ccccc1","InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3","pKaH1",4.75,31.5,"I=0.01, extrapolation from water, ethanol mixtures","E3ah","Uncertain","H16",," Other measurements: B104, G32, M52, P56","aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin582","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.39,25,"I=0.01","E3ah","Approximate","H16",," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin582","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.45,25,"C=5x10-4 +Method includes activity corrections","O5","Approximate","B66",," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin582","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.52,20,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin582","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.44,25,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin582","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.36,30,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin582","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.27,35,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin582","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.18,40,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin582","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.42,25,"I=0.05","O5","Approximate","B37",," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin582","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.44,25,"I=0, to 0.005003","E3dg","Approximate","W22",," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin582","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.39,25,"Few exp. details","O2","Uncertain","K21",," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin583","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.69,25,"I=0.01","E3ah","Approximate","H16",," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin583","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.6,31,"I=0.01","E3ah","Approximate","H16",," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin583","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.7,25,"C=0.001, I=0.02","O5","Approximate","B142",," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin583","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.73,25,"C=5x10-4 +Method includes activity corrections","O5","Approximate","B66",," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin583","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.8,20,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin583","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.72,25,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin583","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.64,30,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin583","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.56,35,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin583","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.48,40,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin583","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.73,25,"I=0.05","O5","Approximate","B37",," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin583","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.66,24.5,"C=5x10-4, McIlvaine’s buffers, “mixed” constant","O5","Uncertain","G12",," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin583","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.68,25,"Few exp. details","O2","Uncertain","K21",," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin584","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",5.1,25,"I=0.002 to 0.006","E3cg, R2c","Approximate","G63",," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin584","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",5.08,24,"I=0.01","E3ah","Approximate","H16",," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin584","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",5.03,25,"C=3x10-5, pK of aniline taken as 4.57","O5","Approximate","R22",," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin584","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",5.08,25,"C=5x10-4 +Method includes activity corrections","O5","Approximate","B66",," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin584","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",5.16,20,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin584","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",5.07,25,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin584","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",4.99,30,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin584","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",4.9,35,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin584","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",4.83,40,"Method includes activity corrections","O5","Approximate","B65",," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin584","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",5.08,25,"I=0.05","O5","Approximate","B37",," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin584","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",5.11,25,"κ=2, C=0.01 to 0.02","C1, K1b","Approximate","J5",," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin584","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",5.11,25,"I=0.003 to 0.005","E3dg","Approximate","W22",," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin584","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",5.08,25,"Few exp. details","O2","Uncertain","K21",," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin584","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",5.21,20,"I=0.1 (KCl), concentration constant","E1dg","Approximate","W36",," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin584","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",5.15,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin584","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",5.1,25,"“Mixed” constant, I not stated","E3bg","Uncertain","V1",," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin585","Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1","InChI=1S/C7H7N3O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3","pKaH1",-3.96,25,"From overlap in methanesulphonic acid solutions","O6","Uncertain","B19",,,"aniline, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"methanesulphonic acid" +"perrin585","Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1","InChI=1S/C7H7N3O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3","pKaH1",-4.44,25,"Taking pK of 4-nitroaniline=0.99","O6","Uncertain","H19",,,"aniline, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+3", +"perrin585","Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1","InChI=1S/C7H7N3O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3","pKaH1",-4.45,22,"H2SO4 solutions","O6","Uncertain","H53",,,"aniline, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22+2","H2SO4" +"perrin585","Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1","InChI=1S/C7H7N3O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3","pKaH1",-4.04,22,"D2SO4 solutions","O6","Uncertain","H53",,,"aniline, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22+2","D2SO4" +"perrin585","Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1","InChI=1S/C7H7N3O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3","pKaH1",-4.57,25,"H2SO4, acetic acid solutions pK of 4-chloro-2-nitroaniline taken=-1.03","O6","Uncertain","H15",,,"aniline, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4 and acetic acid" +"perrin586","Cc1cc([N+](=O)[O-])ccc1N","InChI=1S/C7H8N2O2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,8H2,1H3","pKaH1",1.04,24.5,"C=2x10-4","O6","Uncertain","G12",,,"aniline, 2-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin587","Cc1cc(N)ccc1[N+](=O)[O-]","InChI=1S/C7H8N2O2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,8H2,1H3","pKaH1",1.64,20,"C=5x10-4, Sorensen’s buffers, ""mixed"" constant","O5","Uncertain","G12",,,"aniline, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin587","Cc1cc(N)ccc1[N+](=O)[O-]","InChI=1S/C7H8N2O2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,8H2,1H3","pKaH1",1.5,25,"“Mixed” constant","O5","Uncertain","W21",,,"aniline, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin588","Cc1ccc(N)cc1[N+](=O)[O-]","InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3","pKaH1",3.03,17,"C=0.005","E3bg","Approximate","K18",,,"aniline, 4-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin588","Cc1ccc(N)cc1[N+](=O)[O-]","InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3","pKaH1",2.96,25,"C=0.005","O6","Approximate","K21",,,"aniline, 4-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin589","CCCN(C)c1ccccc1","InChI=1S/C10H15N/c1-3-9-11(2)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3","pKaH1",5.67,23,"I=0.0009, extrapolation from water, ethanol mixtures","E3ah","Uncertain","H16",,,"aniline, N-methyl-N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin591","CS(=O)(=O)c1cccc(N)c1","InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",2.58,25,"Taking pK of 4-nitroaniline=0.99","O6","Approximate","K38",,,"aniline, 3-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin591","CS(=O)(=O)c1cccc(N)c1","InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",2.561,25,"C=3x10-5, taking pK of 4-nitroaniline=0.99","O6","Approximate","B84",,,"aniline, 3-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin592","CS(=O)(=O)c1ccc(N)cc1","InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",1.35,25,"Taking pK of 4-nitroaniline=0.99","O6","Approximate","K38",,,"aniline, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin592","CS(=O)(=O)c1ccc(N)cc1","InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",1.364,25,"C=3x10-5, taking pK of 4-nitroaniline=0.99","O6","Approximate","B84",,,"aniline, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin593","CSc1cccc(N)c1","InChI=1S/C7H9NS/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",4,25,"C=0.02","E3bg","Approximate","B84",,,"aniline, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin594","CSc1ccc(N)cc1","InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",4.35,25,"C=0.02","E3bg","Approximate","B84",,,"aniline, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin595","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.26,25,"C=2x10-4","O6","Approximate","B66",," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin595","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.24,20,"C=2x10-4","O6","Approximate","B65",," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin595","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.26,25,"C=2x10-4","O6","Approximate","B65",," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin595","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.28,30,"C=2x10-4","O6","Approximate","B65",," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin595","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.3,35,"C=2x10-4","O6","Approximate","B65",," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin595","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.32,40,"C=2x10-4","O6","Approximate","B65",," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin595","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.29,25,"From overlap in sulphuric acid solutions","O6","Approximate","B19",," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"sulphuric acid" +"perrin595","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.29,25,"Taking pK of 4-nitroaniline=0.99","O6","Approximate","H19",," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+3", +"perrin595","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.28,20,"From overlap in nitric acid solutions","O6","Approximate","D19",," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"nitric acid" +"perrin595","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.31,22,"HCl and H2SO4 solutions","O6","Approximate","H53",," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22+2","HCl and H2SO4" +"perrin595","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",0.3,22,"DCl and D2SO4 solutions","O6","Approximate","H53",," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22+2","DCl and D2SO4" +"perrin595","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.25,25,"C=2x10-4, HCl solutions","O6","Approximate","P5",," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin595","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.25,25,"Taking pK of 4-nitroaniline=0.99, trifluoroacetic acid solutions","O6","Approximate","R2",," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"trifluoroacetic acid" +"perrin595","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.36,25,"Trichloroacetic acid solutions","O6","Approximate","R2",," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"Trichloroacetic acid" +"perrin595","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.22,19,"H3PO4 solutions, taking pK of 4-nitroaniline=0.99","O6","Approximate","H43",," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","19+2","H3PO4" +"perrin595","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.26,25,"Few exp. details","O6","Uncertain","K21",," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin595","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.29,25,"H2SO4, acetic acid solutions pK of 4-chloro-nitroaniline taken=1.03","O6","Uncertain","H15",," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4 and acetic acid" +"perrin596","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.466,25,"(m) m=1.6x10-4, I=0.002 to 0.06 +Method includes activity corrections","O5","Reliable","F14",," Other measurement: B140","aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin596","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.47,25,"C=0.001, I=0.02","O5","Approximate","B142",," Other measurement: B140","aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin596","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.5,25,"C=4x10-5, pK of 4-nitroaniline taken as 0.99","O5","Approximate","R22",," Other measurement: B140","aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin596","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.46,25,"C=4x10-4","O6","Approximate","B66",," Other measurement: B140","aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin596","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.52,20,"C=4x10-4","O6","Approximate","B65",," Other measurement: B140","aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin596","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.46,25,"C=4x10-4","O6","Approximate","B65",," Other measurement: B140","aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin596","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.35,35,"C=4x10-4","O6","Approximate","B65",," Other measurement: B140","aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin596","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.29,40,"C=4x10-4","O6","Approximate","B65",," Other measurement: B140","aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin596","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.5,25,"C=4x10-4","O6","Approximate","B19",," Other measurement: B140","aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin596","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.41,22,"HCl solutions","O6","Approximate","H53",," Other measurement: B140","aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22+2","HCl" +"perrin596","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.97,22,"DCl solutions","O6","Approximate","H53",," Other measurement: B140","aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22+2","DCl" +"perrin596","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",3,22,"D2SO4 solutions","O6","Approximate","H53",," Other measurement: B140","aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22+2","D2SO4" +"perrin596","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.43,,"HCl solutions","O6","Uncertain","B96",," Other measurement: B140","aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin596","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH2",-13.21,18,"H2SO4 solutions","O6","Uncertain","B91",," Other measurement: B140","aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","18+2","H2SO4" +"perrin596","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.46,25,"Few exp. details","O6","Uncertain","K21",," Other measurement: B140","aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin596","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.57,25,"I=0.002 to 0.1","O5, R4","Approximate","B33",," Other measurement: B140","aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin596","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.6,20,"I=0.1 (KCl), concentration constant E1dg","E1dg","Approximate","W36",," Other measurement: B140","aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin596","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.52,25,"“Mixed” Constant, I not stated","O5","Uncertain","V1",," Other measurement: B140","aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin596","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.5,25,"“Mixed” Constant, I not stated","E3bg","Uncertain","V1",," Other measurement: B140","aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin597","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",1,25,"C=7x10-5","O6","Approximate","B66",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin597","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",1.04,20,"C=7x10-5","O6","Approximate","B65",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin597","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",1,25,"C=7x10-5","O6","Approximate","B65",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin597","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.97,30,"C=7x10-5","O6","Approximate","B65",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin597","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.93,35,"C=7x10-5","O6","Approximate","B65",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin597","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.89,40,"C=7x10-5","O6","Approximate","B65",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin597","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",1.02,25,"C=7x10-5","O6","Approximate","B19",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin597","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",1.03,20,"C=7x10-5","O6","Approximate","D19",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin597","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.96,22,"HCl solutions","O6","Approximate","H53",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+2","HCl" +"perrin597","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",1.53,22,"DCl solutions","O6","Approximate","H53",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+2","DCl" +"perrin597","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",1,25,"C=8x10-5, HCl solutions","O6","Approximate","P5",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HCl" +"perrin597","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.954,,"HCl solutions","O6","Uncertain","B95",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HCl" +"perrin597","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",1.21,21,"C=5x10-4","O6","Uncertain","G12",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin597","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.99,25,"Few exp. details","O6","Uncertain","K21",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin597","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",1.11,25,"Few exp. details","O6","Uncertain","H19",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+3", +"perrin597","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",1.13,25,"“Mixed” Constant, I not stated","O5","Uncertain","V1",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin598","O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1","InChI=1S/C12H9N3O4/c16-14(17)11-5-1-9(2-6-11)13-10-3-7-12(8-4-10)15(18)19/h1-8,13H","pKaH1",-6.2,20,"Taking pK of 2,4-dichloro-6-nitroaniline=-3.30","O6","Uncertain","D19",,,"aniline, 4-nitro-N-(4-nitro)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin599","O=[N+]([O-])c1ccc(Nc2ccccc2)cc1","InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H","pKaH1","-2.4 to -2.9",25,"Medium affects spectrum","O6","Uncertain","B19",,,"aniline, N-(4-nitro)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin599","O=[N+]([O-])c1ccc(Nc2ccccc2)cc1","InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H","pKaH1",-2.5,25,"Taking pK of 4-nitroaniline=0.993","O6","Uncertain","H19",,,"aniline, N-(4-nitro)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH","25+3", +"perrin599","O=[N+]([O-])c1ccc(Nc2ccccc2)cc1","InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H","pKaH1",-2.5,22,"H2SO, solutions","O6","Uncertain","H53",,,"aniline, N-(4-nitro)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH","22+2","H2SO" +"perrin599","O=[N+]([O-])c1ccc(Nc2ccccc2)cc1","InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H","pKaH1",-2.23,22,"D2SO4 solutions","O6","Uncertain","H53",,,"aniline, N-(4-nitro)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH","22+2","D2SO4" +"perrin599","O=[N+]([O-])c1ccc(Nc2ccccc2)cc1","InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H","pKaH1",-2.35,25,"HCl solutions, pK of 4-chloro-2-nitroaniline=-0.91","O6","Uncertain","B44",,,"aniline, N-(4-nitro)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH","room_temp.","HCl" +"perrin600","CCCN(CCC)c1ccc(N=O)cc1","InChI=1S/C12H18N2O/c1-3-9-14(10-4-2)12-7-5-11(13-15)6-8-12/h5-8H,3-4,9-10H2,1-2H3","pKaH1",4.17,25,"5% ethanol solution","O5","Uncertain","K10",,,"aniline, 4-nitroso-N,N-di-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25?","ethanol" +"perrin601","CCC(C)(C)Nc1ccccc1","InChI=1S/C11H17N/c1-4-11(2,3)12-10-8-6-5-7-9-10/h5-9,12H,4H2,1-3H3","pKaH1",6.75,25,"No details",,"Uncertain","V14",,,"aniline, N-t-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin602","CC(C)(C)CNc1ccccc1","InChI=1S/C11H17N/c1-11(2,3)9-12-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3","pKaH1",4.26,18,"No details",,"Uncertain","V14",,,"aniline, N-neopentyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin603","c1ccc(Nc2ccccc2)cc1","InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H","pKaH1",0.77,22,"HCl solutions","O6","Approximate","H53",,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+2","HCl" +"perrin603","c1ccc(Nc2ccccc2)cc1","InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H","pKaH1",1.31,22,"DCl solutions","O6","Approximate","H53",,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+2","DCl" +"perrin603","c1ccc(Nc2ccccc2)cc1","InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H","pKaH1",0.79,25,"C=5x10-5, HCl solutions","O6","Approximate","P5",,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HCl" +"perrin604","CC(=Nc1ccccc1)Nc1ccccc1","InChI=1S/C14H14N2/c1-12(15-13-8-4-2-5-9-13)16-14-10-6-3-7-11-14/h2-11H,1H3,(H,15,16)","pKaH1",8.298,,"I=0.003","E3bh","Reliable","S29",,,"aniline, N-(1-phenyliminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin605","NS(=O)(=O)c1ccc(Nc2ccccc2)cc1","InChI=1S/C12H12N2O2S/c13-17(15,16)12-8-6-11(7-9-12)14-10-4-2-1-3-5-10/h1-9,14H,(H2,13,15,16)","pKaH1",9.6,,"Corrected from 50% ethanol, using calibration curve","E3bg","Uncertain","B47",,,"aniline, N'-phenyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"AH",,"50% ethanol" +"perrin605","NS(=O)(=O)c1ccc(Nc2ccccc2)cc1","InChI=1S/C12H12N2O2S/c13-17(15,16)12-8-6-11(7-9-12)14-10-4-2-1-3-5-10/h1-9,14H,(H2,13,15,16)","pKb",11.85,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"aniline, N'-phenyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin606","CCCOC(=O)c1ccc(N)cc1","InChI=1S/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3","pKaH1",2.487,25,"C=6x10-5","O1","Approximate","R23",,,"aniline, 4-propoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin607","CCCNc1ccccc1","InChI=1S/C9H13N/c1-2-8-10-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3","pKaH1",5.04,24,"I=0.002, extrapolation from water, ethanol mixtures","E3ah, E3bg","Uncertain","H16",,,"aniline, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin607","CCCNc1ccccc1","InChI=1S/C9H13N/c1-2-8-10-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3","pKaH1",4.79,25,"I=0.002, extrapolation from water, ethanol mixtures",,"Approximate","W43",,,"aniline, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin608","CCCc1ccccc1N","InChI=1S/C9H13N/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5,10H2,1H3","pKaH1",4.36,25,,,,"K37",,,"aniline, 2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin609","C#CCNc1ccccc1","InChI=1S/C9H9N/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7,10H,8H2","pKaH1",3.06,25,,"E3dg","Uncertain","W43",,,"aniline, N-prop-2-ynyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin610","Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1","InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)","pKaH1",8.43,,"C=0.0025 pK for HL=H+ + L-","E3bh","Uncertain","B47",,,"aniline, N-2-pyridyl-4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin610","Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1","InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)","pKb1",11.42,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"aniline, N-2-pyridyl-4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin610","Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1","InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)","pKb2",13,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"aniline, N-2-pyridyl-4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin610","Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1","InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)","pKaH1",8.64,20,"C=0.0025 pK for HL=H+ + L-","E3dg","Approximate","G40",,,"aniline, N-2-pyridyl-4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin611","Nc1ccccc1S(N)(=O)=O","InChI=1S/C6H8N2O2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)","pKaH1",1,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",,,"aniline, 2-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin612","Nc1cccc(S(N)(=O)=O)c1","InChI=1S/C6H8N2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)","pKaH1",2.9,25,"C=0.004, I=0.1 (KCl), ""mixed"" constant","E3bg","Approximate","Z6",,,"aniline, 3-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin612","Nc1cccc(S(N)(=O)=O)c1","InChI=1S/C6H8N2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)","pKaH1",2.84,25,"“Mixed” constant, I not stated","O5","Uncertain","V1",,,"aniline, 3-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin612","Nc1cccc(S(N)(=O)=O)c1","InChI=1S/C6H8N2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)","pKaH1",2.9,25,"“Mixed” constant, I not stated","E3bg","Uncertain","V1",,,"aniline, 3-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin613","Nc1ccc(S(N)(=O)=O)cc1","InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)","pKaH1",2.058,24,"C=6x10-5","O6","Approximate","K40",,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin613","Nc1ccc(S(N)(=O)=O)cc1","InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)","pKaH1",2.3,20,"C=0.025","E3bg","Approximate","A36",,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin613","Nc1ccc(S(N)(=O)=O)cc1","InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)","pKa1",10.26,20,"C=0.025","E3bg","Approximate","A36",,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin613","Nc1ccc(S(N)(=O)=O)cc1","InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)","pKaH1",2.02,25,"C=5x10-5","O6","Approximate","G49",,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin613","Nc1ccc(S(N)(=O)=O)cc1","InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)","pKb",11.9,25,"C=5x10-5","O5","Uncertain","R25",,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B","room_temp.", +"perrin613","Nc1ccc(S(N)(=O)=O)cc1","InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)","pKa1",10.59,25,"C=5x10-5","O5","Uncertain","R25",,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","room_temp.", +"perrin613","Nc1ccc(S(N)(=O)=O)cc1","InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)","pKa1",10.43,,"C=5x10-5","E3bh","Uncertain","B47",,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin613","Nc1ccc(S(N)(=O)=O)cc1","InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)","pKb",11.64,,"C=5x10-5","E3bh, C","Uncertain","B47",,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin613","Nc1ccc(S(N)(=O)=O)cc1","InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)","pKa1",10.7,20,"C=0.0025 pK for HL=H+ + L-",,"Uncertain","G40",,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin613","Nc1ccc(S(N)(=O)=O)cc1","InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)","pKaH1",2.1,25,"C=0.004, I=0.1 (KCl), ""mixed"" constant","E3bg","Approximate","Z6",,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin616","Cc1cccc(C)c1N(C)C","InChI=1S/C10H15N/c1-8-6-5-7-9(2)10(8)11(3)4/h5-7H,1-4H3","pKaH1",5.82,25,"C=0.001, extrapolation from water, ethanol mixtures","E3dg","Approximate","G21",,,"aniline, N,N,2,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin616","Cc1cccc(C)c1N(C)C","InChI=1S/C10H15N/c1-8-6-5-7-9(2)10(8)11(3)4/h5-7H,1-4H3","pKaH1",5.3,25,"C=0.001, extrapolation from water, ethanol mixtures",,"Uncertain","K37",,,"aniline, N,N,2,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin617","Cc1cc(C)c(C)c(N)c1C","InChI=1S/C10H15N/c1-6-5-7(2)9(4)10(11)8(6)3/h5H,11H2,1-4H3","pKaH1",4.3,25,"I=0.003 to 0.005","O5","Approximate","W21",,,"aniline, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin618","Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1N","InChI=1S/C10H14N2O2/c1-5-7(3)10(12(13)14)8(4)6(2)9(5)11/h11H2,1-4H3","pKaH1",2.36,25,"“Mixed” constant","O5","Uncertain","W21",,,"aniline, 2,3,5,6-tetramethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin619","Cc1ccccc1Nc1ccc(S(N)(=O)=O)cc1","InChI=1S/C13H14N2O2S/c1-10-4-2-3-5-13(10)15-11-6-8-12(9-7-11)18(14,16)17/h2-9,15H,1H3,(H2,14,16,17)","pKaH1",9.96,,"Corrected from 50% ethanol, using calibration curve","E3bg","Uncertain","B47",,,"aniline, N'-o-tolyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"AH",,"50% ethanol" +"perrin619","Cc1ccccc1Nc1ccc(S(N)(=O)=O)cc1","InChI=1S/C13H14N2O2S/c1-10-4-2-3-5-13(10)15-11-6-8-12(9-7-11)18(14,16)17/h2-9,15H,1H3,(H2,14,16,17)","pKb",11.96,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"aniline, N'-o-tolyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin620","Cc1cccc(Nc2ccc(S(N)(=O)=O)cc2)c1","InChI=1S/C13H14N2O2S/c1-10-3-2-4-12(9-10)15-11-5-7-13(8-6-11)18(14,16)17/h2-9,15H,1H3,(H2,14,16,17)","pKaH1",9.74,,"Corrected from 50% ethanol, using calibration curve","E3bg","Uncertain","B47",,,"aniline, N'-m-tolyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"AH",,"50% ethanol" +"perrin620","Cc1cccc(Nc2ccc(S(N)(=O)=O)cc2)c1","InChI=1S/C13H14N2O2S/c1-10-3-2-4-12(9-10)15-11-5-7-13(8-6-11)18(14,16)17/h2-9,15H,1H3,(H2,14,16,17)","pKb",11.89,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"aniline, N'-m-tolyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin621","Cc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1","InChI=1S/C13H14N2O2S/c1-10-2-4-11(5-3-10)15-12-6-8-13(9-7-12)18(14,16)17/h2-9,15H,1H3,(H2,14,16,17)","pKaH1",9.82,,"Corrected from 50% ethanol, using calibration curve","E3bg","Uncertain","B47",,,"aniline, N'-p-tolyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"AH",,"50% ethanol" +"perrin621","Cc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1","InChI=1S/C13H14N2O2S/c1-10-2-4-11(5-3-10)15-12-6-8-13(9-7-12)18(14,16)17/h2-9,15H,1H3,(H2,14,16,17)","pKb",11.85,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"aniline, N'-p-tolyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin622","Nc1cccc(C(F)(F)F)c1","InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2","pKaH1",3.49,25,"C=3x10-5, pK of aniline taken as 4.57","O5","Approximate","R22",,,"aniline, 3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin623","Nc1ccc(C(F)(F)F)cc1","InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2","pKaH1",2.45,25,"C=3x10-5, pK of 4-nitroaniline taken as 0.99","O6","Approximate","R22",,,"aniline, 4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin624","Cc1ccccc1N(C)C","InChI=1S/C9H13N/c1-8-6-4-5-7-9(8)10(2)3/h4-7H,1-3H3","pKaH1",5.94,20,"I=0.0025","E3ah","Approximate","H16",," Other measurement: G32","aniline, N,N,2-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin624","Cc1ccccc1N(C)C","InChI=1S/C9H13N/c1-8-6-4-5-7-9(8)10(2)3/h4-7H,1-3H3","pKaH1",6.11,25,"I=0.003 to 0.005","E3dg","Approximate","W22",," Other measurement: G32","aniline, N,N,2-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin625","Cc1cccc(N(C)C)c1","InChI=1S/C9H13N/c1-8-5-4-6-9(7-8)10(2)3/h4-7H,1-3H3","pKaH1",5.344,25,"I=0.05, +Method includes activity corrections","O5","Reliable","F14",,,"aniline, N,N,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin625","Cc1cccc(N(C)C)c1","InChI=1S/C9H13N/c1-8-5-4-6-9(7-8)10(2)3/h4-7H,1-3H3","pKaH1",5.24,25,"No details",,"Uncertain","H16",,,"aniline, N,N,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin626","Cc1ccc(N(C)C)cc1","InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3","pKaH1",5.627,25,"I=0.05 +Method includes activity corrections","O5","Reliable","F14",," Other measurement: P56","aniline, N,N,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin626","Cc1ccc(N(C)C)cc1","InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3","pKaH1",5.612,20,"(c)","O1, R4","Reliable","E32",," Other measurement: P56","aniline, N,N,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin626","Cc1ccc(N(C)C)cc1","InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3","pKaH1",5.56,21.5,"I=0.0013","E3ah","Approximate","H16",," Other measurement: P56","aniline, N,N,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin627","CNc1c(C)cccc1C","InChI=1S/C9H13N/c1-7-5-4-6-8(2)9(7)10-3/h4-6,10H,1-3H3","pKaH1",6.12,25,"C=0.001","E3dg","Approximate","G21",,,"aniline, N,2,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin628","Cc1cc(C)c(N)c(C)c1","InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3","pKaH1",4.38,25,"I=0.05","O5","Approximate","B37",,,"aniline, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin628","Cc1cc(C)c(N)c(C)c1","InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3","pKaH1",4.37,25,"I=0.003 to 0.005","E3dg","Approximate","W22",,,"aniline, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin629","Cc1cc(N)cc(C)c1C","InChI=1S/C9H13N/c1-6-4-9(10)5-7(2)8(6)3/h4-5H,10H2,1-3H3","pKaH1",5.12,20.5,,"E3b","Approximate","G12",,,"aniline, 3,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin630","C[Si](C)(C)c1cccc(N)c1","InChI=1S/C9H15NSi/c1-11(2,3)9-6-4-5-8(10)7-9/h4-7H,10H2,1-3H3","pKaH1",4.64,25,,"E3bg","Approximate","B53",,,"aniline, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin631","C[Si](C)(C)c1ccc(N)cc1","InChI=1S/C9H15NSi/c1-11(2,3)9-6-4-8(10)5-7-9/h4-7H,10H2,1-3H3","pKaH1",4.36,25,,"E3bg","Approximate","B53",,,"aniline, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin632","Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2","pKaH1",-9.41,25,"In H2SO4, pK of 4-nitroaniline=0.99","O6","Uncertain","H19",,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+3","H2SO4" +"perrin633","C[Si](C)(C)CNc1ccccc1","InChI=1S/C10H17NSi/c1-12(2,3)9-11-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3","pKb",8.7,25,"Few details","E3bg","Uncertain","N28",,,"aniline, N-(trimethylsilylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B","room_temp.", +"perrin634","N#[N+]c1ccc(N)cc1","InChI=1S/C6H6N3/c7-5-1-3-6(9-8)4-2-5/h1-4H,7H2/q+1","pKaH1",-4.71,25,"H2SO4 solutions, H0 function used","O6","Uncertain","L32",,,"4-Aminobenzenediazonium ion","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin635","C[N+](C)(C)c1cccc(N)c1","InChI=1S/C9H15N2/c1-11(2,3)9-6-4-5-8(10)7-9/h4-7H,10H2,1-3H3/q+1","pKaH1",2.26,,"Taking pK of 3-nitroaniline=2.62","O6","Uncertain","R21",,,"3-Aminophenyltrimethylammonium ion","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin635","C[N+](C)(C)c1cccc(N)c1","InChI=1S/C9H15N2/c1-11(2,3)9-6-4-5-8(10)7-9/h4-7H,10H2,1-3H3/q+1","pKaH1",2.22,25,"I=0.1(KCl), concentration constant","E3b","Approximate","W35",,,"3-Aminophenyltrimethylammonium ion","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin635","C[N+](C)(C)c1cccc(N)c1","InChI=1S/C9H15N2/c1-11(2,3)9-6-4-5-8(10)7-9/h4-7H,10H2,1-3H3/q+1","pKaH1",1.983,25,"As dihydrochloride, in aq. HCl solutions","O6, R4","Reliable","W33",,,"3-Aminophenyltrimethylammonium ion","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH","25+0.5","HCl" +"perrin636","C[N+](C)(C)c1ccc(N)cc1","InChI=1S/C9H15N2/c1-11(2,3)9-6-4-8(10)5-7-9/h4-7H,10H2,1-3H3/q+1","pKaH1",2.51,,"Taking pK of 3-nitroaniline=2.62","O6","Uncertain","R21",,,"4-Aminophenyltrimethylammonium ion","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin636","C[N+](C)(C)c1ccc(N)cc1","InChI=1S/C9H15N2/c1-11(2,3)9-6-4-8(10)5-7-9/h4-7H,10H2,1-3H3/q+1","pKaH1",2.146,25,"As dihydrochloride, in aq. HCl solutions","O6, R4","Reliable","W33",,,"4-Aminophenyltrimethylammonium ion","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH","25+0.5","HCl" +"perrin636","C[N+](C)(C)c1ccc(N)cc1","InChI=1S/C9H15N2/c1-11(2,3)9-6-4-8(10)5-7-9/h4-7H,10H2,1-3H3/q+1","pKaH1",2.44,25,"I=0.1(KCl), concentration constant","E3b","Approximate","W35",,,"4-Aminophenyltrimethylammonium ion","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin637","CC[N+]([O-])(CC)c1ccccc1","InChI=1S/C10H15NO/c1-3-11(12,4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3","pKaH1",4.53,20,,"E",,"N31",,,"N,N-Diethylaniline N-oxide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin638","C[N+](C)([O-])c1ccccc1","InChI=1S/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3","pKaH1",4.21,20,,"E",,"N31",,,"N,N-Dimethylaniline N-oxide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin639","CN(C)c1cccc([N+](C)(C)C)c1","InChI=1S/C11H19N2/c1-12(2)10-7-6-8-11(9-10)13(3,4)5/h6-9H,1-5H3/q+1","pKaH1",2.6,,"Taking of 3-nitroaniline=2.62","O6","Uncertain","R21",,,"3-Dimethylaminophenyltrimethylammonium ion","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin639","CN(C)c1cccc([N+](C)(C)C)c1","InChI=1S/C11H19N2/c1-12(2)10-7-6-8-11(9-10)13(3,4)5/h6-9H,1-5H3/q+1","pKaH1",2.269,20,"As dihydrochloride, in aq. HCl solutions","O6, R4","Reliable","W33",,,"3-Dimethylaminophenyltrimethylammonium ion","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"HCl" +"perrin640","CN(C)c1ccc([N+](C)(C)C)cc1","InChI=1S/C11H19N2/c1-12(2)10-6-8-11(9-7-10)13(3,4)5/h6-9H,1-5H3/q+1","pKaH1",2.64,,"Taking of 3-nitroaniline=2.62","O6","Uncertain","R21",,,"4-Dimethylaminophenyltrimethylammonium ion","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin640","CN(C)c1ccc([N+](C)(C)C)cc1","InChI=1S/C11H19N2/c1-12(2)10-6-8-11(9-7-10)13(3,4)5/h6-9H,1-5H3/q+1","pKaH1",2.336,20,"As dihydrochloride, in aq. HCl solutions","O6, R4","Reliable","W33",,,"4-Dimethylaminophenyltrimethylammonium ion","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"HCl" +"perrin641","Cc1ccccc1[N+](C)(C)[O-]","InChI=1S/C9H13NO/c1-8-6-4-5-7-9(8)10(2,3)11/h4-7H,1-3H3","pKaH1",4.78,20,,"E",,"N31",,,"N,N,2-Trimethylaniline N-oxide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin642","Cc1ccc([N+](C)(C)[O-])cc1","InChI=1S/C9H13NO/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7H,1-3H3","pKaH1",4.32,20,,"E",,"N31",,,"N,N,4-Trimethylaniline N-oxide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin643","C[N+](C)(C)c1cccc(O)c1.[Cl-]","InChI=1S/C9H13NO.ClH/c1-10(2,3)8-5-4-6-9(11)7-8;/h4-7H,1-3H3;1H","pKaH1",7.982,25,"I=0.005 to 0.02, in tris(hydroxymethyl)aminomethane buffers","O6, R4","Approximate","W33",,,"3-Hydroxyphenyltrimethylammonium chloride","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+0.5", +"perrin644","C[N+](C)(C)c1ccc(O)cc1.[Cl-]","InChI=1S/C9H13NO.ClH/c1-10(2,3)8-4-6-9(11)7-5-8;/h4-7H,1-3H3;1H","pKaH1",8.203,25,"I=0.005 to 0.02, in tris(hydroxymethyl)aminomethane buffers","O6, R4","Approximate","W33",,,"4-Hydroxyphenyltrimethylammonium chloride","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+0.5", +"perrin645","Nc1cccc2cc3ccccc3cc12","InChI=1S/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H,15H2","pKaH1",4.1,25,"I=0.3, ""mixed"" constant","Method not stated","Uncertain","H66",," For pKs of 1-amino-, of 2-amino- and 9-amino- anthracene in 50% ethanol, see ref. E23","anthracene, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin646","c1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+","pKaH1",-2.48,25,"H2SO4 solutions","O6","Uncertain","K39",,,"Azobenzene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+3","H2SO4" +"perrin647","Nc1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+","pKaH1",2.82,25,"C=2x10-5 to 5x10-5","O6","Approximate","B19",," For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin647","Nc1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+","pKaH1",2.76,22,"HCl solutions","O6","Approximate","H53",," For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+2","HCl" +"perrin647","Nc1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+","pKaH1",2.79,22,"H2SO4 solutions","O6","Approximate","H53",," For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+2","H2SO4" +"perrin647","Nc1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+","pKaH1",3.33,22,"DCl solutions","O6","Approximate","H53",," For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+2","DCl" +"perrin647","Nc1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+","pKaH1",3.32,22,"D2SO4 solutions","O6","Approximate","H53",," For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+2","D2SO4" +"perrin647","Nc1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+","pKaH1",2.9,25,"""Mixed"" constant","O5","Uncertain","B150",," For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","room_temp.", +"perrin647","Nc1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+","pKaH1",2.8,10.5,"C=2x10-5 to 5x10-5","O6","Uncertain","H19",," For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin648","Cc1cccc(/N=N/c2ccc(N)cc2)c1","InChI=1S/C13H13N3/c1-10-3-2-4-13(9-10)16-15-12-7-5-11(14)6-8-12/h2-9H,14H2,1H3/b16-15+","pKaH1",2.88,25,"""Mixed"" constant","O5","Uncertain","B150",,,"azobenzene, 4-amino-3'-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","room_temp.", +"perrin649","Cc1ccc(/N=N/c2ccc(N)cc2)cc1","InChI=1S/C13H13N3/c1-10-2-6-12(7-3-10)15-16-13-8-4-11(14)5-9-13/h2-9H,14H2,1H3/b16-15+","pKaH1",3.04,25,"""Mixed"" constant","O5","Uncertain","B150",,,"azobenzene, 4-amino-4'-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","room_temp.", +"perrin650","c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1","InChI=1S/C18H15N3/c1-3-7-15(8-4-1)19-16-11-13-18(14-12-16)21-20-17-9-5-2-6-10-17/h1-14,19H/b21-20+","pKaH1",1.52,,"C=5x10-6","O6","Uncertain","H19",,,"azobenzene, 4-anilino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin650","c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1","InChI=1S/C18H15N3/c1-3-7-15(8-4-1)19-16-11-13-18(14-12-16)21-20-17-9-5-2-6-10-17/h1-14,19H/b21-20+","pKaH1",0.99,22,"HCl solutions","O6","Approximate","H53",,,"azobenzene, 4-anilino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+2","HCl" +"perrin650","c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1","InChI=1S/C18H15N3/c1-3-7-15(8-4-1)19-16-11-13-18(14-12-16)21-20-17-9-5-2-6-10-17/h1-14,19H/b21-20+","pKaH1",1.55,22,"DCl solutions","O6","Approximate","H53",,,"azobenzene, 4-anilino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+2","DCl" +"perrin652","CN(C)c1ccc(/N=N/c2cccc(C(=O)O)c2)cc1","InChI=1S/C15H15N3O2/c1-18(2)14-8-6-12(7-9-14)16-17-13-5-3-4-11(10-13)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+","pKaH1",2.64,"not_stated","Visual matching","O","Uncertain","H35",,,"azobenzene, 3-carboxy-4'-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin653","CN(C)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1","InChI=1S/C15H15N3O2/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(4-6-12)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+","pKaH1",2.35,"not_stated","Visual matching","O","Uncertain","H35",,,"azobenzene, 4-carboxy-4'-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin654","O=C(O)c1ccccc1/N=N/c1ccc(O)cc1","InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14+","pKaH1",-1.26,25,"H2SO4 solutions","O6","Uncertain","K39",,,"azobenzene, 2-carboxy-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+3","H2SO4" +"perrin654","O=C(O)c1ccccc1/N=N/c1ccc(O)cc1","InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14+","pKa2",8.2,25,"“Mixed” constant","O5","Uncertain","K39",,,"azobenzene, 2-carboxy-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","25+3 (assumed)", +"perrin655","O=C(O)c1ccc(/N=N/c2ccc(O)cc2)cc1","InChI=1S/C13H10N2O3/c16-12-7-5-11(6-8-12)15-14-10-3-1-9(2-4-10)13(17)18/h1-8,16H,(H,17,18)/b15-14+","pKaH1",-1.64,25,"H2SO4 solutions","O6","Uncertain","K39",,,"azobenzene, 4-carboxy-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+3","H2SO4" +"perrin655","O=C(O)c1ccc(/N=N/c2ccc(O)cc2)cc1","InChI=1S/C13H10N2O3/c16-12-7-5-11(6-8-12)15-14-10-3-1-9(2-4-10)13(17)18/h1-8,16H,(H,17,18)/b15-14+","pKa2",7.9,25,"“Mixed” constant","O5","Uncertain","K39",,,"azobenzene, 4-carboxy-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","25+3 (assumed)", +"perrin656","CN(C)c1ccc(/N=N/c2ccc(Cl)cc2)cc1","InChI=1S/C14H14ClN3/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,1-2H3/b17-16+","pKaH1(50% ethanol)",2,,"C=10-4","O6","Uncertain","R28",,,"azobenzene, 4-chloro-4'-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin656","CN(C)c1ccc(/N=N/c2ccc(Cl)cc2)cc1","InChI=1S/C14H14ClN3/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,1-2H3/b17-16+","pKaH2",-4.72,,"Aqueous H2SO4 solutions","O5","Uncertain","R28",,,"azobenzene, 4-chloro-4'-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin657","CCN(CC)c1ccc(/N=N/c2ccc(O)cc2)cc1","InChI=1S/C16H19N3O/c1-3-19(4-2)15-9-5-13(6-10-15)17-18-14-7-11-16(20)12-8-14/h5-12,20H,3-4H2,1-2H3/b18-17+","pKaH1",-1.89,20,"In aq. HCl solutions","O6",,"M37",,,"azobenzene, 4-diethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin658","CCN(CC)c1ccc(/N=N/c2ccc(C(=O)OC)cc2)cc1","InChI=1S/C18H21N3O2/c1-4-21(5-2)17-12-10-16(11-13-17)20-19-15-8-6-14(7-9-15)18(22)23-3/h6-13H,4-5H2,1-3H3/b20-19+","pKaH1",-2.7,20,"In aq. HCl solutions","O6",,"M37",,,"azobenzene, 4-diethylamino-4'-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin659","CN(C)c1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+","pKaH1",3.299,18,"C=10-6","O6","Approximate","K21",,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin659","CN(C)c1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+","pKaH1",3.226,25,"C=10-6","O6","Approximate","K21",,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin659","CN(C)c1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+","pKaH1",3.122,35,"C=10-6","O6","Approximate","K21",,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin659","CN(C)c1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+","pKaH2",-1.3,20,"C=10-6","O6","Uncertain","K21",,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin659","CN(C)c1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+","pKaH1",3.5,25,"“Mixed” constant","O5","Uncertain","K39",,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+3", +"perrin659","CN(C)c1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+","pKaH2",-4.37,25,"Aqueous H2SO4 solutions","O6","Uncertain","K39",,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+3 (assumed)","H2SO4" +"perrin659","CN(C)c1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+","pKaH1(50% ethanol)",2.27,,"C=10-4","O5","Uncertain","R28",,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin659","CN(C)c1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+","pKaH2",-4.5,,"Aqueous H2SO4 solutions","O6","Uncertain","R28",,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin659","CN(C)c1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+","pKaH1",3.29,18,"C=10-6","O6","Uncertain","G61",,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin660","CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1","InChI=1S/C14H15N3O/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(18)10-6-12/h3-10,18H,1-2H3/b16-15+","pKaH2",-1.81,25,"H2SO4 solutions","O6","Uncertain","K39",,,"azobenzene, 4-dimethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+3","H2SO4" +"perrin660","CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1","InChI=1S/C14H15N3O/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(18)10-6-12/h3-10,18H,1-2H3/b16-15+","pKaH1",3.4,25,"“Mixed” constants","O5","Uncertain","K39",,,"azobenzene, 4-dimethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+3 (assumed)", +"perrin660","CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1","InChI=1S/C14H15N3O/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(18)10-6-12/h3-10,18H,1-2H3/b16-15+","pKa1",8.6,25,"“Mixed” constants","O5","Uncertain","K39",,,"azobenzene, 4-dimethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","25+3 (assumed)", +"perrin660","CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1","InChI=1S/C14H15N3O/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(18)10-6-12/h3-10,18H,1-2H3/b16-15+","pKaH2",2.95,20,"I=0.1(for K1), in aq. HCl solutions (for K2)","O5, O6",,"M37",,,"azobenzene, 4-dimethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin660","CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1","InChI=1S/C14H15N3O/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(18)10-6-12/h3-10,18H,1-2H3/b16-15+","pKaH1",-2.3,20,"I=0.1(for K1), in aq. HCl solutions (for K2)","O5, O6",,"M37",,,"azobenzene, 4-dimethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin661","CN(C)c1ccc(/N=N/c2ccc(I)cc2)cc1","InChI=1S/C14H14IN3/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,1-2H3/b17-16+","pKaH1(50% ethanol)",2.06,,"C=10-4","O5","Uncertain","R28",,,"azobenzene, 4-dimethylamino-4'-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin661","CN(C)c1ccc(/N=N/c2ccc(I)cc2)cc1","InChI=1S/C14H14IN3/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,1-2H3/b17-16+","pKaH2",-4.94,,"Aqueous H2SO4 solutions","O6","Uncertain","R28",,,"azobenzene, 4-dimethylamino-4'-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin662","COc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1","InChI=1S/C15H17N3O/c1-18(2)14-8-4-12(5-9-14)16-17-13-6-10-15(19-3)11-7-13/h4-11H,1-3H3/b17-16+","pKaH1(50% ethanol)",2.35,,"C=10-4","O5","Uncertain","R28",,,"azobenzene, 4-dimethylamino-4'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin662","COc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1","InChI=1S/C15H17N3O/c1-18(2)14-8-4-12(5-9-14)16-17-13-6-10-15(19-3)11-7-13/h4-11H,1-3H3/b17-16+","pKaH2",-2.13,,"Aqueous H2SO4 solutions","O6","Uncertain","R28",,,"azobenzene, 4-dimethylamino-4'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin663","COC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1","InChI=1S/C16H17N3O2/c1-19(2)15-10-8-14(9-11-15)18-17-13-6-4-12(5-7-13)16(20)21-3/h4-11H,1-3H3/b18-17+","pKaH1",2.6,20,"I=0.1(for K1), in aq. HCl solutions (for K2)","O5, O6",,"M37",,,"azobenzene, 4-dimethylamino-4'-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin663","COC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1","InChI=1S/C16H17N3O2/c1-19(2)15-10-8-14(9-11-15)18-17-13-6-4-12(5-7-13)16(20)21-3/h4-11H,1-3H3/b18-17+","pKaH2",-3.1,20,"I=0.1(for K1), in aq. HCl solutions (for K2)","O5, O6",,"M37",,,"azobenzene, 4-dimethylamino-4'-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin664","Cc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1","InChI=1S/C15H17N3/c1-12-4-6-13(7-5-12)16-17-14-8-10-15(11-9-14)18(2)3/h4-11H,1-3H3/b17-16+","pKaH1(50% ethanol)",2.31,,"C=10-4","O5","Uncertain","R28",,,"azobenzene, 4-dimethylamino-4'-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin664","Cc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1","InChI=1S/C15H17N3/c1-12-4-6-13(7-5-12)16-17-14-8-10-15(11-9-14)18(2)3/h4-11H,1-3H3/b17-16+","pKaH2",-3.63,,"Aqueous H2SO4 solutions","O6","Uncertain","R28",,,"azobenzene, 4-dimethylamino-4'-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin665","CN(C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1","InChI=1S/C14H14N4O2/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)18(19)20/h3-10H,1-2H3/b16-15+","pKaH1(50% ethanol)",1.81,,"C=10-4","O5","Uncertain","R28",,,"azobenzene, 4-dimethylamino-4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin665","CN(C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1","InChI=1S/C14H14N4O2/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)18(19)20/h3-10H,1-2H3/b16-15+","pKaH2",-6.69,,"Aqueous H2SO4 solutions","O6","Uncertain","R28",,,"azobenzene, 4-dimethylamino-4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin666","Oc1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,15H/b14-13+","pKaH1",-0.93,25,"H2SO4 solutions","O6","Uncertain","K39",,,"azobenzene, 4-hydroxy-","['manual_inconsistent']",1,,"perrin",,"AH","25+3","H2SO4" +"perrin666","Oc1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,15H/b14-13+","pKa1",8.2,25,"“Mixed” constants","O5","Uncertain","K39",,,"azobenzene, 4-hydroxy-","['manual_inconsistent']",1,,"perrin",,"A","25+3 (assumed)", +"perrin667","Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1","InChI=1S/C17H20N2O/c1-10-6-11(2)16(12(3)7-10)18-19-17-13(4)8-15(20)9-14(17)5/h6-9,20H,1-5H3/b19-18+","pKaH1",-1.3,25,"H2SO4 solutions","O6","Uncertain","K39",,,"azobenzene, 4-hydroxy-2,2',4',6,6'-pentamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+3","H2SO4" +"perrin667","Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1","InChI=1S/C17H20N2O/c1-10-6-11(2)16(12(3)7-10)18-19-17-13(4)8-15(20)9-14(17)5/h6-9,20H,1-5H3/b19-18+","pKa1",9.1,25,"“Mixed” constants","O5","Uncertain","K39",,,"azobenzene, 4-hydroxy-2,2',4',6,6'-pentamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","25+3 (assumed)", +"perrin668","O=[N+]([O-])c1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C12H9N3O2/c16-15(17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H/b14-13+","pKaH1",-3.47,25,"Taking pK of 4-nitroaniline=0.99","O6","Uncertain","H19",," For pKs of azobenzene and derivatives containing one or more of the following groups-acetyl, bromo, cyano, ethoxy, hydroxy, methoxy, methyl, nitro-in 20% ethanol see refs. J4 and Y5","azobenzene, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+3", +"perrin669","COS(=O)(=O)[O-].C[N+](C)(C)c1ccc(N=Nc2ccccc2)cc1","InChI=1S/C15H18N3.CH4O4S/c1-18(2,3)15-11-9-14(10-12-15)17-16-13-7-5-4-6-8-13;1-5-6(2,3)4/h4-12H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1","pKaH1",-3.04,25,"No details","O6","Uncertain","J4",,,"4-Phenylazo-N,N,N-trimethylanilinium, methyl sulphate-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin671","N=C(N)c1ccccc1","InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)","pKaH1",11.6,20,"C=0.1, “mixed” constant","E3bg","Uncertain","A47",," For pKs of substituted benzamidine and cinnamidine, in 50% ethanol, see refs. L56, L57","benzene, amidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin672","CC(O)(C(=N)N)c1ccccc1","InChI=1S/C9H12N2O/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H3,10,11)","pKaH1",10.96,25,"I=0.1, “mixed” constant","E3bg, R3h","Approximate","G41",,,"benzene, (1-amidino-1-hydroxy)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin672","CC(O)(C(=N)N)c1ccccc1","InChI=1S/C9H12N2O/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H3,10,11)","pKa1",12.72,25,"I=0.1, “mixed” constant","E3bg, R3h","Approximate","G41",,,"benzene, (1-amidino-1-hydroxy)ethyl-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin673","N=C(N)C(O)c1ccccc1","InChI=1S/C8H10N2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H3,9,10)","pKaH1",10.82,25,"I=0.1, ""mixed"" constants","E3bg, R3h","Approximate","G41",,,"benzene, (C-amidino-C-hydroxy)methyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin673","N=C(N)C(O)c1ccccc1","InChI=1S/C8H10N2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H3,9,10)","pKa1",12.52,25,"I=0.1, ""mixed"" constants","E3bg, R3h","Approximate","G41",,,"benzene, (C-amidino-C-hydroxy)methyl-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin674","CCC(O)(C(=N)N)c1ccccc1","InChI=1S/C10H14N2O/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3,(H3,11,12)","pKaH1",11.06,25,"I=0.1, ""mixed"" constants","E3bg, R3h","Approximate","G41",,,"benzene, (1-amidino-1-hydroxy)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin674","CCC(O)(C(=N)N)c1ccccc1","InChI=1S/C10H14N2O/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3,(H3,11,12)","pKa1",12.86,25,"I=0.1, ""mixed"" constants","E3bg, R3h","Approximate","G41",,,"benzene, (1-amidino-1-hydroxy)propyl-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin675","CC(N)CCc1ccccc1","InChI=1S/C10H15N/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3","pKaH1",9.79,25,"C=0.0006 to 0.002","E3d","Approximate","L14",,,"benzene, (3-amino)butyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin676","CC(N)CCc1ccc(O)cc1","InChI=1S/C10H15NO/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,12H,2-3,11H2,1H3","pKaH1",9.14,25,"C=0.0006 to 0.002","E3d","Approximate","L14",,,"benzene, 1-(3-amino)butyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin677","NCCCCc1ccccc1","InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2","pKaH1",10.36,25,"C=0.02","E3dh","Approximate","C9",,,"benzene, (4-amino)butyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin678","CC(N)c1ccccc1","InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3","pKaH1",9.08,25,"C=0.0006 to 0.002","E3d","Approximate","L14",,,"benzene, (1-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin678","CC(N)c1ccccc1","InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3","pKaH1",9.59,17,"C=0.01","E3dg","Approximate","K19",,,"benzene, (1-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin679","NCCc1ccccc1","InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2","pKaH1",9.96,19,"C=0.01","E3dg","Approximate","G21",," Other measurement: B11","benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin679","NCCc1ccccc1","InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2","pKaH1",9.84,25,"C=0.01","E3dg","Approximate","G21",," Other measurement: B11","benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin679","NCCc1ccccc1","InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2","pKaH1",9.83,25,"C=0.0006 to 0.002","E3d","Approximate","L14",," Other measurement: B11","benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin679","NCCc1ccccc1","InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2","pKaH1",9.79,25,"C=0.02","E3dh","Approximate","C9",," Other measurement: B11","benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin679","NCCc1ccccc1","InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2","pKaH1",9.86,20,"C=0.01, I=0.1, “mixed” constants",,"Approximate","L31",," Other measurement: B11","benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin679","NCCc1ccccc1","InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2","pKaH1",9.78,,"C=5x10-6","E3cg","Uncertain","T15",," Other measurement: B11","benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin680","NCCc1ccc(O)c(O)c1","InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2","pKaH1",8.93,,"C=5x10-6","E3cg","Uncertain","T15",,,"benzene, 1-(2-amino)ethyl-3,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin680","NCCc1ccc(O)c(O)c1","InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2","pKaH1",8.92,,"I=0.1, ""mixed"" constant","O5","Uncertain","L31",,,"benzene, 1-(2-amino)ethyl-3,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin680","NCCc1ccc(O)c(O)c1","InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2","pKaH1",8.87,20,"C=0.01, I=0.1, “mixed” constants","E3bg","Uncertain","L31",,,"benzene, 1-(2-amino)ethyl-3,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin680","NCCc1ccc(O)c(O)c1","InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2","pKa1",10.63,20,"C=0.01, I=0.1, “mixed” constants","E3bg","Uncertain","L31",,,"benzene, 1-(2-amino)ethyl-3,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin681","NCCc1ccc(O)cc1","InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2","pKaH1",9.22,,"C=5x10-6","E3cg","Uncertain","T15",,,"benzene, 1-(2-amino)ethyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin681","NCCc1ccc(O)cc1","InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2","pKaH1",9.77,,"I=0.1, ""mixed"" constant","O5","Uncertain","L31",,,"benzene, 1-(2-amino)ethyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin681","NCCc1ccc(O)cc1","InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2","pKaH1",9.53,20,"C=0.01, I=0.1, “mixed” constants","E3bg","Uncertain","O4",,,"benzene, 1-(2-amino)ethyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin681","NCCc1ccc(O)cc1","InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2","pKa1",10.78,20,"C=0.01, I=0.1, “mixed” constants","E3bg","Uncertain","O4",,,"benzene, 1-(2-amino)ethyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin681","NCCc1ccc(O)cc1","InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2","pKaH1",9.3,25,"C=0.01, I=0.1, “mixed” constants","E3bh","Uncertain","O4",,,"benzene, 1-(2-amino)ethyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin681","NCCc1ccc(O)cc1","InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2","pKa1",10.9,25,"C=0.01, I=0.1, “mixed” constants","E3bh","Uncertain","O4",,,"benzene, 1-(2-amino)ethyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin682","CCC(N)C(O)c1ccc(O)c(O)c1","InChI=1S/C10H15NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,10,12-14H,2,11H2,1H3","pKaH1",8.42,25,"C=0.0006 to 0.002, neutral mol. unstable","E3d","Uncertain","L14",,,"benzene, 1-(2-amino-1-hydroxy)butyl-3,4-dihydroxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin683","NCC(O)c1ccccc1","InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","pKaH1",8.9,,"c5x10-6","E3cg","Uncertain","T15",,,"benzene, (2-amino-1-hydroxy)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin684","NCC(O)c1ccc(O)c(O)c1","InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2","pKa1",8.58,,"C=5x10-6","E3cg","Uncertain","T15",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin684","NCC(O)c1ccc(O)c(O)c1","InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2","pKa1",8.9,,"I=0.1, “mixed” constant","O5","Uncertain","L31",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin684","NCC(O)c1ccc(O)c(O)c1","InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2","pKa1",8.73,20,"C=0.01, I=0.1, “mixed” constants","E3bg","Uncertain","L31",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin684","NCC(O)c1ccc(O)c(O)c1","InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2","pKa2",9.78,20,"C=0.01, I=0.1, “mixed” constants","E3bg","Uncertain","L31",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin684","NCC(O)c1ccc(O)c(O)c1","InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2","pKa2",9.34,0,"(-)-noradrenaline, I=0.06, ""mixed"" constants, no indication of correction for overlap","E3bg","Uncertain","A64",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin684","NCC(O)c1ccc(O)c(O)c1","InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2","pKa3",10.69,0,"(-)-noradrenaline, I=0.06, ""mixed"" constants, no indication of correction for overlap","E3bg","Uncertain","A64",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin684","NCC(O)c1ccc(O)c(O)c1","InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2","pKaH1",3.3,25,"(-)-noradrenaline, I=0.06, ""mixed"" constants, no indication of correction for overlap","E3bg","Uncertain","A64",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin684","NCC(O)c1ccc(O)c(O)c1","InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2","pKa2",8.82,25,"(-)-noradrenaline, I=0.06, ""mixed"" constants, no indication of correction for overlap","E3bg","Uncertain","A64",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin684","NCC(O)c1ccc(O)c(O)c1","InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2","pKa3",9.98,25,"(-)-noradrenaline, I=0.06, ""mixed"" constants, no indication of correction for overlap","E3bg","Uncertain","A64",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin685","NCC(O)c1cccc(O)c1","InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2","pKaH1",8.67,,"C=5x10-6","E3cg","Uncertain","T15",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3-hydroxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin686","NCC(O)c1ccc(O)cc1","InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2","pKaH1",8.81,,"C=5x10-6","E3cg","Uncertain","T15",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin686","NCC(O)c1ccc(O)cc1","InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2","pKaH1",9.53,,"I=0.1, ""mixed"" constant","O5","Uncertain","L31",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin686","NCC(O)c1ccc(O)cc1","InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2","pKa1",9.7,20,"C=0.01, I=0.1, “mixed” constant","E3bg","Uncertain","L31",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin687","NC(Cc1ccccc1)=NO","InChI=1S/C8H10N2O/c9-8(10-11)6-7-4-2-1-3-5-7/h1-5,11H,6H2,(H2,9,10)","pKaH1",5.2,25,"C=0.001, I~0.006","E3bg","Approximate","P8",,,"benzene, (2-amino-2-hydroxyimino)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin688","NC(=NO)c1ccccc1","InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)","pKaH1",4.95,25,"C=0.001, I~0.006","E3bg","Approximate","P8",,,"benzene, C-amino-C-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin688","NC(=NO)c1ccccc1","InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)","pKaH1",4.79,20,"C=0.006","E3bg","Approximate","A39",,,"benzene, C-amino-C-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin689","Cc1ccccc1C(N)=NO","InChI=1S/C8H10N2O/c1-6-4-2-3-5-7(6)8(9)10-11/h2-5,11H,1H3,(H2,9,10)","pKaH1",3.99,25,"C=0.001, I~0.006","E3bg","Approximate","P8",,,"benzene, 1-(C-amino-C-hydroxyiminomethyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin690","Cc1ccc(C(N)=NO)cc1","InChI=1S/C8H10N2O/c1-6-2-4-7(5-3-6)8(9)10-11/h2-5,11H,1H3,(H2,9,10)","pKaH1",5.1,25,"C=0.001, I~0.006","E3bg","Approximate","P8",,,"benzene, 1-(C-amino-C-hydroxyiminomethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin691","CC(C)NCC(O)c1cccc(N)c1","InChI=1S/C11H18N2O/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7,12H2,1-2H3","pKaH1",9.6,20,"C=0.01, I=0.1, ""mixed"" constants","E3bg","Approximate","L31",,,"benzene, 1-amino-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin691","CC(C)NCC(O)c1cccc(N)c1","InChI=1S/C11H18N2O/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7,12H2,1-2H3","pKaH2",4.22,20,"C=0.01, I=0.1, ""mixed"" constants","E3bg","Approximate","L31",,,"benzene, 1-amino-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin692","CC(N)C(O)c1ccccc1","InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3","pKaH1",9.44,20,"C=0.01, I=0.1, ""mixed"" constants","E3bg","Approximate","L31",,,"benzene, (2-amino-1-hydroxy)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin693","CC(N)C(O)c1ccc(O)c(O)c1","InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3","pKaH1",8.45,25,"C=0.0006 to 0.002, neutral mol. unstable","E3d","Uncertain","L14",,,"benzene, 1-(2-amino-1-hydroxy)propyl-3,4-dihydroxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin693","CC(N)C(O)c1ccc(O)c(O)c1","InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3","pKaH1",8.85,,"I=0.1, ""mixed"" constant","O5","Uncertain","L31",,,"benzene, 1-(2-amino-1-hydroxy)propyl-3,4-dihydroxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin693","CC(N)C(O)c1ccc(O)c(O)c1","InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3","pKaH1",8.75,20,"C=0.01, I=0.1, ""mixed"" constants","E3bg","Uncertain","L31",,,"benzene, 1-(2-amino-1-hydroxy)propyl-3,4-dihydroxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin693","CC(N)C(O)c1ccc(O)c(O)c1","InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3","pKa1",9.75,20,"C=0.01, I=0.1, ""mixed"" constants","E3bg","Uncertain","L31",,,"benzene, 1-(2-amino-1-hydroxy)propyl-3,4-dihydroxy-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin694","CC(N)C(O)c1ccc(O)cc1","InChI=1S/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3","pKaH1",8.7,25,"C=0.0006 to 0.002","E3d","Approximate","L14",,,"benzene, 1-(2-amino-1-hydroxy)propyl-4-hydroxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin695","CC(CN)c1ccccc1","InChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3","pKaH1",10.38,20,"C=0.01","E3dg","Approximate","G21",,,"benzene, (2-amino)isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin695","CC(CN)c1ccccc1","InChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3","pKaH1",10.27,25,"C=0.01","E3dg","Approximate","G21",,,"benzene, (2-amino)isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin696","C[Si](C)(CN)c1ccccc1","InChI=1S/C9H15NSi/c1-11(2,8-10)9-6-4-3-5-7-9/h3-7H,8,10H2,1-2H3","pKb",3.64,25,,"E3bg","Uncertain","N28",,,"benzene, Si-aminomethyldimethylsilyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"B","room_temp.", +"perrin697","CC(C)(CN)c1ccccc1","InChI=1S/C10H15N/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3","pKaH1",10.13,20,"C=0.01","E3dg","Approximate","G21",,,"benzene, (2-aminomethyl)isopropyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin697","CC(C)(CN)c1ccccc1","InChI=1S/C10H15N/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3","pKaH1",10.03,25,"C=0.01","E3dg","Approximate","G21",,,"benzene, (2-aminomethyl)isopropyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin698","CC(N)CCCc1ccccc1","InChI=1S/C11H17N/c1-10(12)6-5-9-11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9,12H2,1H3","pKaH1",9.99,25,"C=0.0006 to 0.002","E3d","Approximate","L14",,,"benzene, (4-amino)pentyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin699","NCCCCCc1ccccc1","InChI=1S/C11H17N/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,12H2","pKaH1",10.44,25,"C=0.02","E3dh","Approximate","C9",,,"benzene, (5-amino)pentyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin700","CC(N)CCCc1ccc(O)cc1","InChI=1S/C11H17NO/c1-9(12)3-2-4-10-5-7-11(13)8-6-10/h5-9,13H,2-4,12H2,1H3","pKaH1",9.4,25,"C=0.0006 to 0.002","E3d","Approximate","L14",,,"benzene, 1-(4-amino)pentyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin701","NC(CCc1ccccc1)CCc1ccccc1","InChI=1S/C17H21N/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-10,17H,11-14,18H2","pKaH1",8.8,"not_stated","Probably in 5% n-propanol","E3b","Uncertain","E4",,,"benzene, (3-amino-5-phenyl)pentyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"5% n-propanol" +"perrin702","NC(Cc1ccccc1)Cc1ccccc1","InChI=1S/C15H17N/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,15H,11-12,16H2","pKaH1",8,"not_stated","Probably in 5% n-propanol","E3b","Uncertain","E4",,,"benzene, (2-amino-3-phenyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"5% n-propanol" +"perrin703","CC(N)Cc1ccccc1","InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3","pKaH1",10.13,20,"C=0.01","E3dg","Approximate","G21",,,"benzene, (2-amino)propyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin703","CC(N)Cc1ccccc1","InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3","pKaH1",10.03,25,"C=0.01","E3dg","Approximate","G21",,,"benzene, (2-amino)propyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin703","CC(N)Cc1ccccc1","InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3","pKaH1",9.77,25,"C=0.0006 to 0.002","E3dg","Approximate","L14",,,"benzene, (2-amino)propyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin703","CC(N)Cc1ccccc1","InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3","pKaH1",9.98,20,"C=0.013","E3dg","Approximate","K19",,,"benzene, (2-amino)propyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin703","CC(N)Cc1ccccc1","InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3","pKaH1",9.93,20,"C=0.01, I=0.1, ""mixed"" constants","E3dg","Approximate","L31",,,"benzene, (2-amino)propyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin704","NCCCc1ccccc1","InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2","pKaH1",10.16,25,"C=0.02","E3dh","Approximate","C9",,,"benzene, (3-amino)propyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin705","COc1ccc(CC(C)N)cc1OC","InChI=1S/C11H17NO2/c1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-5,7-8H,6,12H2,1-3H3","pKaH1",9.6,25,"C=0.0006 to 0.002","E3d","Approximate","L14",,,"benzene, 1-(2-amino)propyl-3,4-dimethoxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin706","CC(N)Cc1ccc(O)cc1","InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3","pKaH1",9.31,25,"C=0.0006 to 0.002","E3d","Approximate","L14",,,"benzene, 1-(2-amino)propyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin707","COc1ccc(CC(C)N)cc1","InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3","pKaH1",9.53,25,"C=0.0006 to 0.002","E3d","Approximate","L14",,,"benzene, 1-(2-amino)propyl-4-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin708","CC(N)Cc1ccc2c(c1)OCO2","InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3","pKaH1",9.67,25,"C=0.0006 to 0.002","E3d","Approximate","L14",,,"benzene, 1-(2-amino)propyl-3,4-methylenedioxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin709","CN(CCCc1ccccc1)C(C1CCCCC1)C1CCCCC1","InChI=1S/C23H37N/c1-24(19-11-14-20-12-5-2-6-13-20)23(21-15-7-3-8-16-21)22-17-9-4-10-18-22/h2,5-6,12-13,21-23H,3-4,7-11,14-19H2,1H3","pKaH1",7.8,"not_stated","Probably in 5% n-propanol","E3b","Uncertain","E19",,,"benzene, 3-[(biscyclohexylmethyl)methylamino]propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"5% n-propanol" +"perrin710","CCC(OC(=O)c1ccccc1)C(N(C)C)N(C)C","InChI=1S/C15H24N2O2/c1-6-13(14(16(2)3)17(4)5)19-15(18)12-10-8-7-9-11-12/h7-11,13-14H,6H2,1-5H3","pKaH1",9.16,,"C=0.001","E3dg","Uncertain","K58",,,"benzene, [1-(bisdimethylaminomethyl)propoxycarbonyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin711","CCN(CC)CCOC(=O)c1ccc(Br)cc1","InChI=1S/C13H18BrNO2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3","pKaH1",8.12,25,"C=0.002","O4","Uncertain","R30",,,"benzene, 1-bromo-4-diethylaminoethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room", +"perrin712","CCCCOc1cccc(C(=O)OCCN(CC)CC)c1","InChI=1S/C17H27NO3/c1-4-7-12-20-16-10-8-9-15(14-16)17(19)21-13-11-18(5-2)6-3/h8-10,14H,4-7,11-13H2,1-3H3","pKaH1",8.11,25,"C=0.002","O4","Uncertain","R30",,,"benzene, 1-n-butoxy-3-diethylaminoethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room", +"perrin713","CCCCOc1ccc(C(=O)OCCN2CCCCC2)cc1","InChI=1S/C18H27NO3/c1-2-3-14-21-17-9-7-16(8-10-17)18(20)22-15-13-19-11-5-4-6-12-19/h7-10H,2-6,11-15H2,1H3","pKaH1",8.3,25,"C=0.001","O4","Uncertain","R30",,,"benzene, 1-n-butoxy-4-piperidylethoxycarbonyl-","['manual_inconsistent']",1,,"perrin",,"AH","Room", +"perrin714","NC(=O)c1ccccc1","InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)","pKaH1",-1.85,18,"Aqueous H2SO4 solutions","O6","Uncertain","E10",,,"benzene, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","18+3","H2SO4" +"perrin715","COc1ccc(C(N)=O)cc1","InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)","pKaH1",-1.6,18,"Aqueous H2SO4 solutions","O6","Uncertain","E10",,,"benzene, 1-carbamoyl-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","18+3","H2SO4" +"perrin716","NC(=O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)","pKaH1",-2.58,18,"From pK of p-methoxybenzamide, using Hammett sigma values",,"Uncertain","E10",,,"benzene, 1-carbamoyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin717","CCN(CC)CCOC(=O)c1ccc(Cl)cc1","InChI=1S/C13H18ClNO2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3","pKaH1",8.08,25,"C=0.002","O4","Uncertain","R30",,,"benzene, 1-chloro-4-diethylaminoethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room", +"perrin718","N=C(N)Nc1ccc(Cl)cc1","InChI=1S/C7H8ClN3/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H,(H4,9,10,11)","pKaH1",10.6,22.5,"I not given","O5","Uncertain","G1",,,"benzene, 1-chloro-4-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22.5+2.5", +"perrin719","N=C(c1ccccc1)c1ccccc1Cl","InChI=1S/C13H10ClN/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,15H","pKb",8.41,,"C=0.004","E, g","Uncertain","C56",,,"benzene, 1-chloro-2-iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin720","N=C(c1ccccc1)c1cccc(Cl)c1","InChI=1S/C13H10ClN/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9,15H","pKb",8.31,,"C=0.004","E, g","Uncertain","C56",,,"benzene, 1-chloro-3-iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin721","CN(C(=N)N)c1ccc(Cl)cc1","InChI=1S/C8H10ClN3/c1-12(8(10)11)7-4-2-6(9)3-5-7/h2-5H,1H3,(H3,10,11)","pKaH1",12.6,22.5,"I not given","O5","Uncertain","G1",,,"benzene, 1-chloro-4-N^1-methylguanidino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH","22.5+2.5", +"perrin722","CNC(=N)Nc1ccc(Cl)cc1","InChI=1S/C8H10ClN3/c1-11-8(10)12-7-4-2-6(9)3-5-7/h2-5H,1H3,(H3,10,11,12)","pKaH1",10.85,22.5,"I not given","O5","Uncertain","G1",,,"benzene, 1-chloro-4-N^3-methylguanidino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH","22.5+2.5", +"perrin723","NC(=O)NN=Cc1ccc(Cl)cc1","InChI=1S/C8H8ClN3O/c9-7-3-1-6(2-4-7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)","pKaH1",-1.15,,"In HCl or HClO4 solutions, 1.0 M in semicarbazide hydrochloride","O6","Uncertain","W44",,,"benzene, 1-chloro-4-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,"HClO4" +"perrin724","CC(Cc1ccccc1)NCCC#N","InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3","pKaH1",7.23,25,"C=0.01","E3bg","Approximate","S75",,,"benzene, 2-(N-(2-cyano)ethyl)aminopropyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin726","c1ccc(CCNC(Cc2ccccc2)Cc2ccccc2)cc1","InChI=1S/C23H25N/c1-4-10-20(11-5-1)16-17-24-23(18-21-12-6-2-7-13-21)19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2","pKaH1",6.7,"not_stated","Probably in 5% n-propanol","E3b","Uncertain","E4",,,"benzene, (2-(dibenzylmethyl)aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"5% n-propanol" +"perrin727","c1ccc(CCCNC(Cc2ccccc2)Cc2ccccc2)cc1","InChI=1S/C24H27N/c1-4-11-21(12-5-1)17-10-18-25-24(19-22-13-6-2-7-14-22)20-23-15-8-3-9-16-23/h1-9,11-16,24-25H,10,17-20H2","pKaH1",7.2,"not_stated","Probably in 5% n-propanol","E3b","Uncertain","E4",,,"benzene, (3-(dibenzylmethyl)aminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"5% n-propanol" +"perrin728","CCN(CC)CC(C)(C)COC(=O)c1ccccc1","InChI=1S/C16H25NO2/c1-5-17(6-2)12-16(3,4)13-19-15(18)14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3","pKaH1",9.58,25,"C=0.001","E3dg","Uncertain","K58",,,"benzene, (3-diethylamino-2,2-dimethyl)propoxycarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin729","CCN(CC)CCCOC(=O)C=Cc1ccccc1","InChI=1S/C16H23NO2/c1-3-17(4-2)13-8-14-19-16(18)12-11-15-9-6-5-7-10-15/h5-7,9-12H,3-4,8,13-14H2,1-2H3","pKaH1",9.71,25,"C=0.001","E3dg","Uncertain","K58",,,"benzene, 2-[3-(diethylamino)propoxycarbonyl]vinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin730","CC(CO)NCCc1ccc(O)c(O)c1","InChI=1S/C11H17NO3/c1-8(7-13)12-5-4-9-2-3-10(14)11(15)6-9/h2-3,6,8,12-15H,4-5,7H2,1H3","pKaH1",8.87,,"I=0.1, “mixed” constant","O5","Uncertain","L31",,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin730","CC(CO)NCCc1ccc(O)c(O)c1","InChI=1S/C11H17NO3/c1-8(7-13)12-5-4-9-2-3-10(14)11(15)6-9/h2-3,6,8,12-15H,4-5,7H2,1H3","pKaH1",8.72,20,"C=0.01, I=0.1, “mixed” constants","E3bg","Uncertain","L31",,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin730","CC(CO)NCCc1ccc(O)c(O)c1","InChI=1S/C11H17NO3/c1-8(7-13)12-5-4-9-2-3-10(14)11(15)6-9/h2-3,6,8,12-15H,4-5,7H2,1H3","pKa1",9.87,20,"C=0.01, I=0.1, “mixed” constants","E3bg","Uncertain","L31",,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin731","CC(C)NC(C(C)C)C(O)c1ccc(O)c(O)c1","InChI=1S/C14H23NO3/c1-8(2)13(15-9(3)4)14(18)10-5-6-11(16)12(17)7-10/h5-9,13-18H,1-4H3","pKaH1",8.91,,"I=0.1, “mixed” constant","O5","Uncertain","L31",,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-isopropylamino-3-methyl)butyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin731","CC(C)NC(C(C)C)C(O)c1ccc(O)c(O)c1","InChI=1S/C14H23NO3/c1-8(2)13(15-9(3)4)14(18)10-5-6-11(16)12(17)7-10/h5-9,13-18H,1-4H3","pKaH1",8.85,20,"C=0.01, I=0.1, “mixed” constants","E3bg","Uncertain","L31",,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-isopropylamino-3-methyl)butyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin731","CC(C)NC(C(C)C)C(O)c1ccc(O)c(O)c1","InChI=1S/C14H23NO3/c1-8(2)13(15-9(3)4)14(18)10-5-6-11(16)12(17)7-10/h5-9,13-18H,1-4H3","pKa1",10,20,"C=0.01, I=0.1, “mixed” constants","E3bg","Uncertain","L31",,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-isopropylamino-3-methyl)butyl-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin733","Oc1ccc(C(O)CNc2ccccc2)cc1O","InChI=1S/C14H15NO3/c16-12-7-6-10(8-13(12)17)14(18)9-15-11-4-2-1-3-5-11/h1-8,14-18H,9H2","pKaH1",8.89,,"I=0.1, “mixed” constant","O5","Uncertain","L31",,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-phenylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin733","Oc1ccc(C(O)CNc2ccccc2)cc1O","InChI=1S/C14H15NO3/c16-12-7-6-10(8-13(12)17)14(18)9-15-11-4-2-1-3-5-11/h1-8,14-18H,9H2","pKaH1",8.85,20,"C=0.01, I=0.1, “mixed” constants","E3bg","Uncertain","L31",,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-phenylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin733","Oc1ccc(C(O)CNc2ccccc2)cc1O","InChI=1S/C14H15NO3/c16-12-7-6-10(8-13(12)17)14(18)9-15-11-4-2-1-3-5-11/h1-8,14-18H,9H2","pKa1",10.03,20,"C=0.01, I=0.1, “mixed” constants","E3bg","Uncertain","L31",,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-phenylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin734","CC(CO)NCCc1ccc(O)c(O)c1","InChI=1S/C11H17NO3/c1-8(7-13)12-5-4-9-2-3-10(14)11(15)6-9/h2-3,6,8,12-15H,4-5,7H2,1H3","pKaH1",8.57,25,"C=0.0006 to 0.002, neutral mol. unstable","E3d","Uncertain","L14",,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-propylamino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin735","N=C(c1ccccc1)c1ccc(O)cc1O","InChI=1S/C13H11NO2/c14-13(9-4-2-1-3-5-9)11-7-6-10(15)8-12(11)16/h1-8,14-16H","pKb",9,,"C=0.004","E, g","Uncertain","C56",,,"benzene, 1,3-dihydroxy-4-iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin736","Cc1cc(O)cc(O)c1C(=N)c1ccccc1","InChI=1S/C14H13NO2/c1-9-7-11(16)8-12(17)13(9)14(15)10-5-3-2-4-6-10/h2-8,15-17H,1H3","pKb",7.25,,"C=0.004","E, g","Uncertain","C56",,,"benzene, 1,5-dihydroxy-2-iminobenzyl-3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin737","CNCCc1ccc(O)c(O)c1","InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3","pKaH1",8.78,,"C=5x10-6","E3cg","Uncertain","T15",,,"benzene, 1,2-dihydroxy-4-(2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin737","CNCCc1ccc(O)c(O)c1","InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3","pKaH1",8.86,,"I=0.1, “mixed” constant","O5","Uncertain","L31",,,"benzene, 1,2-dihydroxy-4-(2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin737","CNCCc1ccc(O)c(O)c1","InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3","pKaH1",8.9,20,"C=0.01, I=0.1, “mixed” constants","E3bg","Uncertain","L31",,,"benzene, 1,2-dihydroxy-4-(2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin737","CNCCc1ccc(O)c(O)c1","InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3","pKa1",10.61,20,"C=0.01, I=0.1, “mixed” constants","E3bg","Uncertain","L31",,,"benzene, 1,2-dihydroxy-4-(2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin738","CNC(C)Cc1ccc(OC)c(OC)c1","InChI=1S/C12H19NO2/c1-9(13-2)7-10-5-6-11(14-3)12(8-10)15-4/h5-6,8-9,13H,7H2,1-4H3","pKaH1",9.81,25,"C=0.0006 to 0.002","E3d","Approximate","L14",,,"benzene, 1,2-dimethoxy-4-(2-methylamino)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin739","CC(C(O)c1ccccc1)N(C)C","InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3","pKaH1",9.56,,"I=0.1, ""mixed"" constant","O5","Uncertain","L31",,,"benzene, 1-(2-dimethylamino-1-hydroxy)ethyl-4-hydroxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin739","CC(C(O)c1ccccc1)N(C)C","InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3","pKa1",9.76,20,"C=0.01, I=0.1, ""mixed"" constant","E3bg","Uncertain","L31",,,"benzene, 1-(2-dimethylamino-1-hydroxy)ethyl-4-hydroxy-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin743","CC(Cc1ccccc1)N(C)C","InChI=1S/C11H17N/c1-10(12(2)3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3","pKaH1",9.4,25,"C=0.0006 to 0.002","E3d","Approximate","L14",,,"benzene, (2-dimethylamino)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin744","CC(C)NCC(O)c1cccc(F)c1","InChI=1S/C11H16FNO/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7H2,1-2H3","pKaH1",9.48,20,"C=0.01, I=0.1, ""mixed"" constants","E3bg","Approximate","L31",,,"benzene, 1-fluoro-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin745","NCCCCCCCCCCCCCCCCC(Cc1ccccc1)Cc1ccccc1","InChI=1S/C31H49N/c32-26-20-12-10-8-6-4-2-1-3-5-7-9-11-15-25-31(27-29-21-16-13-17-22-29)28-30-23-18-14-19-24-30/h13-14,16-19,21-24,31H,1-12,15,20,25-28,32H2","pKaH1",5.4,"not_stated","Probably in 5% n-propanol","E3b","Uncertain","E4",,,"benzene, (2-hexadecylamino-3-phenyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"5% n-propanol" +"perrin746","NNC(=O)c1ccccc1","InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)","pKaH1",3.03,20,,"E3b","Uncertain","A21",,,"benzene, hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin746","NNC(=O)c1ccccc1","InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)","pKa1",12.45,20,,"E3b","Uncertain","A21",,,"benzene, hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin747","CNCC(O)c1cccc(O)c1","InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3","pKaH1",8.86,25,"C=0.0006 to 0.002","E3d","Approximate","L14",,,"benzene, 1-hydroxy-3-(1-hydroxy-2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin747","CNCC(O)c1cccc(O)c1","InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3","pKaH1",8.89,,"C=5x10-6","E3cg","Uncertain","T15",,,"benzene, 1-hydroxy-3-(1-hydroxy-2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin748","CNCC(O)c1ccc(O)cc1","InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3","pKaH1",8.9,25,"C=0.0006 to 0.002","E3d","Approximate","L14",,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin748","CNCC(O)c1ccc(O)cc1","InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3","pKaH1",8.62,,"C=5x10-6","E3cg","Uncertain","T15",,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin748","CNCC(O)c1ccc(O)cc1","InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3","pKaH1",9.59,,"I=0.1, ""mixed"" constant","O5","Uncertain","L31",,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin748","CNCC(O)c1ccc(O)cc1","InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3","pKa1",9.71,20,"C=0.01, I=0.1, ""mixed"" constant","E3bg","Uncertain","L31",,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin749","CC(C)NCC(O)c1ccc(O)cc1","InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3","pKaH1",9.57,,"I=0.1, ""mixed"" constant","O5","Uncertain","L31",,,"benzene, 1-hydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin749","CC(C)NCC(O)c1ccc(O)cc1","InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3","pKa1",9.78,20,"C=0.01, I=0.1, ""mixed"" constant","E3bg","Uncertain","L31",,,"benzene, 1-hydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin750","CNCC(O)c1ccc(O)cc1","InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3","pKaH1",9.61,,"I=0.1, ""mixed"" constant","O5","Uncertain","L31",,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin750","CNCC(O)c1ccc(O)cc1","InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3","pKa1",9.7,20,"C=0.01, I=0.1, ""mixed"" constant","E3bg","Uncertain","L31",,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin751","N=C(c1ccccc1)c1ccccc1O","InChI=1S/C13H11NO/c14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)15/h1-9,14-15H","pKb",9,,"C=0.004","E, g","Uncertain","C56",,,"benzene, 1-hydroxy-2-iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin752","N=C(c1ccccc1)c1cccc(O)c1","InChI=1S/C13H11NO/c14-13(10-5-2-1-3-6-10)11-7-4-8-12(15)9-11/h1-9,14-15H","pKb",6.92,,"C=0.004","E, g","Uncertain","C56",,,"benzene, 1-hydroxy-3-iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin753","N=C(c1ccccc1)c1ccc(O)cc1","InChI=1S/C13H11NO/c14-13(10-4-2-1-3-5-10)11-6-8-12(15)9-7-11/h1-9,14-15H","pKb",7.55,,"C=0.004","E, g","Uncertain","C56",,,"benzene, 1-hydroxy-4-iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin754","COc1cc(O)ccc1C(=N)c1ccccc1","InChI=1S/C14H13NO2/c1-17-13-9-11(16)7-8-12(13)14(15)10-5-3-2-4-6-10/h2-9,15-16H,1H3","pKb",8.01,,"C=0.004","E, g","Uncertain","C56",,,"benzene, 1-hydroxy-4-iminobenzyl-3-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin755","CC(C)NCC(=O)c1ccc(O)cc1","InChI=1S/C11H15NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,12-13H,7H2,1-2H3","pKaH1",7.64,,"I=0.1, ""mixed"" constant","O5","Uncertain","L31",,,"benzene, 1-hydroxy-4-(isopropylamino)acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin755","CC(C)NCC(=O)c1ccc(O)cc1","InChI=1S/C11H15NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,12-13H,7H2,1-2H3","pKaH1",7.53,20,"C=0.01, I=0.1, ""mixed"" constant","E3bg","Uncertain","L31",,,"benzene, 1-hydroxy-4-(isopropylamino)acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin755","CC(C)NCC(=O)c1ccc(O)cc1","InChI=1S/C11H15NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,12-13H,7H2,1-2H3","pKa1",9.58,20,"C=0.01, I=0.1, ""mixed"" constant","E3bg","Uncertain","L31",,,"benzene, 1-hydroxy-4-(isopropylamino)acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin756","CC(C)NCCc1ccc(O)cc1","InChI=1S/C11H17NO/c1-9(2)12-8-7-10-3-5-11(13)6-4-10/h3-6,9,12-13H,7-8H2,1-2H3","pKaH1",9.7,,"I=0.1, ""mixed"" constant","O5","Uncertain","L31",,,"benzene, 1-hydroxy-4-(2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin756","CC(C)NCCc1ccc(O)cc1","InChI=1S/C11H17NO/c1-9(2)12-8-7-10-3-5-11(13)6-4-10/h3-6,9,12-13H,7-8H2,1-2H3","pKaH1",9.49,20,"C=0.01, I=0.1, ""mixed"" constant","E3bg","Uncertain","L31",,,"benzene, 1-hydroxy-4-(2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin756","CC(C)NCCc1ccc(O)cc1","InChI=1S/C11H17NO/c1-9(2)12-8-7-10-3-5-11(13)6-4-10/h3-6,9,12-13H,7-8H2,1-2H3","pKa1",10.75,20,"C=0.01, I=0.1, ""mixed"" constant","E3bg","Uncertain","L31",,,"benzene, 1-hydroxy-4-(2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin757","CNCC(O)c1ccccc1","InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3","pKaH1",9.31,,"C=5x10-6","E3cg","Uncertain","T15",,,"benzene, (1-hydroxy-2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin758","CNCCc1ccc(O)cc1","InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3","pKaH1",9.36,,"C=5x10-6","E3cg","Uncertain","T15",,,"benzene, 1-hydroxy-4-(2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin761","NC(=O)NN=CC1C=CC=CC1O","InChI=1S/C8H11N3O2/c9-8(13)11-10-5-6-3-1-2-4-7(6)12/h1-7,12H,(H3,9,11,13)","pKaH1",-1.3,,"In HCl or HClO4 solutions, 0.1M in semicarbazide hydrochloride","O6","Uncertain","W44",,,"benzene, 1-hydroxy-2-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,"HClO4" +"perrin762","N=C(c1ccccc1)c1ccccc1","InChI=1S/C13H11N/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H","pKb",6.82,,"C=0.004","E, g","Uncertain","C56",,,"benzene, iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin763","COc1ccc(C(=N)c2ccccc2)c(OC)c1","InChI=1S/C15H15NO2/c1-17-12-8-9-13(14(10-12)18-2)15(16)11-6-4-3-5-7-11/h3-10,16H,1-2H3","pKb",5.7,,"C=0.004","E, g","Uncertain","C56",,,"benzene, 1-iminobenzyl-2,4-dimethoxy-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin764","Cc1ccc(C(=N)c2ccccc2)c(C)c1","InChI=1S/C15H15N/c1-11-8-9-14(12(2)10-11)15(16)13-6-4-3-5-7-13/h3-10,16H,1-2H3","pKb",7.21,,"C=0.004","E, g","Uncertain","C56",,,"benzene, 1-iminobenzyl-2,4-dimethyl-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin765","Cc1ccc(C)c(C(=N)c2ccccc2)c1","InChI=1S/C15H15N/c1-11-8-9-12(2)14(10-11)15(16)13-6-4-3-5-7-13/h3-10,16H,1-2H3","pKb",7.21,,"C=0.004","E, g","Uncertain","C56",,,"benzene, 1-iminobenzyl-2,5-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin766","Cc1cccc(C)c1C(=N)c1ccccc1","InChI=1S/C15H15N/c1-11-7-6-8-12(2)14(11)15(16)13-9-4-3-5-10-13/h3-10,16H,1-2H3","pKb",7.71,,"C=0.004","E, g","Uncertain","C56",,,"benzene, 1-iminobenzyl-2,6-dimethyl-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin767","Cc1cc(C)cc(C(=N)c2ccccc2)c1","InChI=1S/C15H15N/c1-11-8-12(2)10-14(9-11)15(16)13-6-4-3-5-7-13/h3-10,16H,1-2H3","pKb",6.82,,"C=0.004","E, g","Uncertain","C56",,,"benzene, 1-iminobenzyl-3,5-dimethyl-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin768","COc1ccccc1C(=N)c1ccccc1","InChI=1S/C14H13NO/c1-16-13-10-6-5-9-12(13)14(15)11-7-3-2-4-8-11/h2-10,15H,1H3","pKb",6.71,,"C=0.004","E, g","Uncertain","C56",,,"benzene, 1-iminobenzyl-2-methoxy-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin769","COc1cccc(C(=N)c2ccccc2)c1","InChI=1S/C14H13NO/c1-16-13-9-5-8-12(10-13)14(15)11-6-3-2-4-7-11/h2-10,15H,1H3","pKb",7.41,,"C=0.004","E, g","Uncertain","C56",,,"benzene, 1-iminobenzyl-3-methoxy-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin770","Cc1ccccc1C(=N)c1ccccc1","InChI=1S/C14H13N/c1-11-7-5-6-10-13(11)14(15)12-8-3-2-4-9-12/h2-10,15H,1H3","pKb",7.21,,"C=0.004","E, g","Uncertain","C56",,,"benzene, 1-iminobenzyl-2-methyl-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin771","N=COCc1ccccc1","InChI=1S/C8H9NO/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7,9H,6H2","pKaH1",5.8,,"C=0.14, as hydrochloride, ""mixed"" constant","E3bg","Uncertain","E12",,,"benzene, iminomethoxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin772","CC(C)NCCc1ccccc1","InChI=1S/C11H17N/c1-10(2)12-9-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3","pKaH1",10.02,20,"C=0.01, I=0.1, ""mixed"" constant","E3bg","Approximate","L31",,,"benzene, (2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin773","COC1C=CC=CC1C=NNC(N)=O","InChI=1S/C9H13N3O2/c1-14-8-5-3-2-4-7(8)6-11-12-9(10)13/h2-8H,1H3,(H3,10,12,13)","pKaH1",-1.15,,"In HCl or HClO4 solutions, 0.1M in semicarbazide hydrochloride","O6","Uncertain","W44",,,"benzene, 1-methoxy-2-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,"HClO4" +"perrin774","COC1=CCC(C=NNC(N)=O)C=C1","InChI=1S/C9H13N3O2/c1-14-8-4-2-7(3-5-8)6-11-12-9(10)13/h2,4-7H,3H2,1H3,(H3,10,12,13)","pKaH1",-1.2,,"In HCl or HClO4 solutions, 0.1M in semicarbazide hydrochloride","O6","Uncertain","W44",,,"benzene, 1-methoxy-4-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,"HClO4" +"perrin775","CNCCCCc1ccccc1","InChI=1S/C11H17N/c1-12-10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3","pKaH1",10.8,23,"I=0.01","E3ah","Approximate","H16",,,"benzene, (4-methylamino)butyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin776","CNCCc1ccccc1","InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3","pKaH1",10.08,25,"C=0.02","E3dh","Approximate","C9",,,"benzene, (2-methylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin776","CNCCc1ccccc1","InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3","pKaH1",10.31,,"C=5x10-6","E3cg","Uncertain","T15",,,"benzene, (2-methylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin777","CNC(C)Cc1ccccc1","InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3","pKaH1",9.87,25,"C=0.0006 to 0.002","E3d","Approximate","L14",,,"benzene, (2-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin778","CNCCCc1ccccc1","InChI=1S/C10H15N/c1-11-9-5-8-10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3","pKaH1",10.64,22.5,"I=0.01","E3ah","Approximate","H16",,,"benzene, (3-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin779","CNCC(C)c1ccccc1","InChI=1S/C10H15N/c1-9(8-11-2)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3","pKaH1",9.88,25,"C=0.0006 to 0.002","E3d","Approximate","L14",,,"benzene, (1-methyl-2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin780","Cc1ccc(S(N)(=O)=O)cc1","InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)","pKaH1",-3.3,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03","O6","Uncertain","L15",,,"benzene, 1-methyl-4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HClO4 and acetic acid" +"perrin781","NC(=O)NN=CC1C=CC=CC1[N+](=O)[O-]","InChI=1S/C8H10N4O3/c9-8(13)11-10-5-6-3-1-2-4-7(6)12(14)15/h1-7H,(H3,9,11,13)","pKaH1",-1.2,,"In HCl or HClO4 solutions, 0.1M in semicarbazide hydrochloride","O6","Uncertain","W44",,,"benzene, 1-nitro-2-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,"HClO4" +"perrin782","NC(=O)NN=Cc1ccccc1","InChI=1S/C8H9N3O/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)","pKaH1",-1.05,,"In HCl or HClO4 solutions, 0.1M in semicarbazide hydrochloride","O6","Uncertain","W44",,,"benzene, semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,"HClO4" +"perrin783","OC1=CC(O)C(=NCc2ccccc2)C(O)=C1","InChI=1S/C13H13NO3/c15-10-6-11(16)13(12(17)7-10)14-8-9-4-2-1-3-5-9/h1-7,11,15-17H,8H2","pKb",8.8,,"C=0.004","E, g","Uncertain","C56",,,"benzene, 1,3,5-trihydroxy-2-iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin784","N#[N+]c1ccccc1","InChI=1S/C6H5N2/c7-8-6-4-2-1-3-5-6/h1-5H/q+1","pKaH1",11.08,0,,"C1","Uncertain","D12",,,"Benzenediazonium ion","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin785","NCc1ccccc1","InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2","pKaH1",9.62,25,"I=0.5, ""mixed"" constant","E3ag","Approximate","B135",,,"Benzylamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin785","NCc1ccccc1","InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2","pKaH1",9.32,35,"I=0.5, ""mixed"" constant","E3ag","Approximate","B135",,,"Benzylamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin785","NCc1ccccc1","InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2","pKaH1",9.33,25,"C=0.02","E3dh","Approximate","C9",,,"Benzylamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin785","NCc1ccccc1","InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2","pKaH1",9.35,25,"C=0.02","E3bg","Approximate","R24",,,"Benzylamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin785","NCc1ccccc1","InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2","pKaH1",9.29,20,"No details given","E3d","Uncertain","H6",,,"Benzylamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin785","NCc1ccccc1","InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2","pKaH1",9.46,30,"I=1, ""mixed"" constant","E3bg","Uncertain","G35",,,"Benzylamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","30?", +"perrin786","c1ccc(COc2ccc(CNC(Cc3ccccc3)Cc3ccccc3)cc2)cc1","InChI=1S/C29H29NO/c1-4-10-24(11-5-1)20-28(21-25-12-6-2-7-13-25)30-22-26-16-18-29(19-17-26)31-23-27-14-8-3-9-15-27/h1-19,28,30H,20-23H2","pKaH1",6.65,"not_stated","Probably in 5% n-propanol","E3b","Uncertain","E4",,,"benzylamine, p-benzoxy-N-(dibenzylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,"5% n-propanol" +"perrin787","CN(Cc1ccccc1)C(C1CCCCC1)C1CCCCC1","InChI=1S/C21H33N/c1-22(17-18-11-5-2-6-12-18)21(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2,5-6,11-12,19-21H,3-4,7-10,13-17H2,1H3","pKaH1",7.7,"not_stated","Probably in 5% n-propanol","E3b","Uncertain","E4",,,"benzylamine, N-(biscyclohexylmethyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"5% n-propanol" +"perrin788","COc1ccc(CN(C)C(C2CCCCC2)C2CCCCC2)cc1","InChI=1S/C22H35NO/c1-23(17-18-13-15-21(24-2)16-14-18)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h13-16,19-20,22H,3-12,17H2,1-2H3","pKaH1",7.8,"not_stated","Probably in 5% n-propanol","E3b","Uncertain","E4",,,"benzylamine, N-(biscyclohexylmethyl)methyl-p-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"5% n-propanol" +"perrin789","CC(O)CN(Cc1ccccc1)CC(C)O","InChI=1S/C13H21NO2/c1-11(15)8-14(9-12(2)16)10-13-6-4-3-5-7-13/h3-7,11-12,15-16H,8-10H2,1-2H3","pKaH1",7.5,,"No details",,"Uncertain","B81",,,"benzylamine, N,N-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin790","CCCCOc1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1","InChI=1S/C26H31NO/c1-2-3-18-28-26-16-14-24(15-17-26)21-27-25(19-22-10-6-4-7-11-22)20-23-12-8-5-9-13-23/h4-17,25,27H,2-3,18-21H2,1H3","pKaH1",6.65,"not_stated","Probably in 5%","E3b","Uncertain","E4",,,"benzylamine, p-butoxy-N-(dibenzylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin791","NCc1ccccc1Cl","InChI=1S/C7H8ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H,5,9H2","pKaH1",5.2,,"No details",,,"W7",,,"benzylamine, o-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin792","Clc1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1","InChI=1S/C22H22ClN/c23-21-13-11-20(12-14-21)17-24-22(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14,22,24H,15-17H2","pKaH1",6.1,"not_stated","Probably in 5% n-propanol","E3b","Uncertain","E4",,,"benzylamine, p-chloro-N-(dibenzylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,"5% n-propanol" +"perrin793","c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1","InChI=1S/C22H23N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)23-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18H2","pKaH1",7.6,"not_stated","Probably in 5% n-propanol","E3b","Uncertain","E4",,,"benzylamine, N-(dibenzylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"5% n-propanol" +"perrin793","c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1","InChI=1S/C22H23N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)23-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18H2","pKaH1",6.5,"not_stated","Probably in 5% n-propanol","E3b","Uncertain","E4",,,"benzylamine, N-(dibenzylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"5% n-propanol" +"perrin794","CCOc1cccc(CNC(Cc2ccccc2)Cc2ccccc2)c1","InChI=1S/C24H27NO/c1-2-26-24-15-9-14-22(18-24)19-25-23(16-20-10-5-3-6-11-20)17-21-12-7-4-8-13-21/h3-15,18,23,25H,2,16-17,19H2,1H3","pKaH1",6.4,"not_stated","Probably in 5% n-propanol","E3b","Uncertain","E4",,,"benzylamine, N-(dibenzylmethyl)-m-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"5% n-propanol" +"perrin795","CC(C)c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1","InChI=1S/C25H29N/c1-20(2)24-15-13-23(14-16-24)19-26-25(17-21-9-5-3-6-10-21)18-22-11-7-4-8-12-22/h3-16,20,25-26H,17-19H2,1-2H3","pKaH1",6.55,"not_stated","Probably in 5% n-propanol","E3b","Uncertain","E4",,,"benzylamine, N-(dibenzylmethyl)-p-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"5% n-propanol" +"perrin796","COc1ccccc1CNC(Cc1ccccc1)Cc1ccccc1","InChI=1S/C23H25NO/c1-25-23-15-9-8-14-21(23)18-24-22(16-19-10-4-2-5-11-19)17-20-12-6-3-7-13-20/h2-15,22,24H,16-18H2,1H3","pKaH1",6.7,"not_stated","Probably in 5% n-propanol","E3b","Uncertain","E4",,,"benzylamine, N-(dibenzylmethyl)-o-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"5% n-propanol" +"perrin797","O=[N+]([O-])c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1","InChI=1S/C22H22N2O2/c25-24(26)22-13-11-20(12-14-22)17-23-21(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14,21,23H,15-17H2","pKaH1",7.7,"not_stated","Probably in 5% n-propanol","E3b","Uncertain","E4",,,"benzylamine, N-(dibenzylmethyl)-p-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"5% n-propanol" +"perrin798","CCN(CC)Cc1ccccc1","InChI=1S/C11H17N/c1-3-12(4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3","pKaH1",9.44,25,,"C2","Uncertain","G31",,,"benzylamine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin799","COc1cccc(CN)c1OC","InChI=1S/C9H13NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,6,10H2,1-2H3","pKaH1",9.41,25,,"E3bg","Approximate","R24",,,"benzylamine, 2,3-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin800","COc1ccc(CN)cc1OC","InChI=1S/C9H13NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6,10H2,1-2H3","pKaH1",9.39,25,,"E3bg","Approximate","R24",,,"benzylamine, 3,4-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin801","CN(C)Cc1ccccc1","InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3","pKaH1",8.91,25,,"C2","Uncertain","G31",,,"benzylamine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin802","c1ccc(CNCC(c2ccccc2)c2ccccc2)cc1","InChI=1S/C21H21N/c1-4-10-18(11-5-1)16-22-17-21(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21-22H,16-17H2","pKaH1",7.6,"not_stated","Probably in 5% n-propanol","E3b","Uncertain","E4",,,"benzylamine, N-(2,2-diphenylethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"5% n-propanol" +"perrin803","CN(Cc1ccccc1)CC(c1ccccc1)c1ccccc1","InChI=1S/C22H23N/c1-23(17-19-11-5-2-6-12-19)18-22(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3","pKaH1",7.5,"not_stated","Probably in 5% n-propanol","E3b","Uncertain","E4",,,"benzylamine, N-diphenylethylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"5% n-propanol" +"perrin804","c1ccc(CCC(NCc2ccccc2)c2ccccc2)cc1","InChI=1S/C22H23N/c1-4-10-19(11-5-1)16-17-22(21-14-8-3-9-15-21)23-18-20-12-6-2-7-13-20/h1-15,22-23H,16-18H2","pKaH1",6.8,"not_stated","Probably in 5% n-propanol","E3b","Uncertain","E4",,,"benzylamine, N-(1,3-diphenylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"5% n-propanol" +"perrin805","CCNCc1ccccc1","InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3","pKaH1",9.64,25,"C=0.02","E3dh","Approximate","C9",,,"benzylamine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin806","COc1cccc(CN)c1O","InChI=1S/C8H11NO2/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,10H,5,9H2,1H3","pKaH1",8.7,25,,"E3bg","Approximate","R24",,,"benzylamine, 2-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin806","COc1cccc(CN)c1O","InChI=1S/C8H11NO2/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,10H,5,9H2,1H3","pKa1",11.06,25,,"E3bg","Approximate","R24",,,"benzylamine, 2-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin807","COc1c(O)cccc1CN","InChI=1S/C8H11NO2/c1-11-8-6(5-9)3-2-4-7(8)10/h2-4,10H,5,9H2,1H3","pKaH1",8.89,25,,"E3bg","Approximate","R24",,,"benzylamine, 3-hydroxy-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin807","COc1c(O)cccc1CN","InChI=1S/C8H11NO2/c1-11-8-6(5-9)3-2-4-7(8)10/h2-4,10H,5,9H2,1H3","pKa1",10.54,25,,"E3bg","Approximate","R24",,,"benzylamine, 3-hydroxy-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin808","COc1cc(CN)ccc1O","InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3","pKaH1",8.94,25,,"E3bg","Approximate","R24",,,"benzylamine, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin808","COc1cc(CN)ccc1O","InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3","pKa1",10.52,25,,"E3bg","Approximate","R24",,,"benzylamine, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin808","COc1cc(CN)ccc1O","InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3","pKaH1",8.94,25,,"O1","Approximate","R24",,,"benzylamine, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin808","COc1cc(CN)ccc1O","InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3","pKa1",10.46,25,,"O1","Uncertain","R24",,,"benzylamine, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin809","COc1ccccc1CN","InChI=1S/C8H11NO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,6,9H2,1H3","pKaH1",9.7,25,"C=0.02",,"Approximate","C9",,,"benzylamine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin810","COc1cccc(CN)c1","InChI=1S/C8H11NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3","pKaH1",9.15,25,"C=0.02","E3dh","Approximate","C9",,,"benzylamine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin811","COc1ccc(CN)cc1","InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3","pKaH1",9.47,25,"C=0.02","E3dh","Approximate","C9",,,"benzylamine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin812","CNCc1ccccc1","InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3","pKaH1",9.54,25,"C=0.02","E3dh","Approximate","C9",,,"benzylamine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin813","Cc1ccccc1CN","InChI=1S/C8H11N/c1-7-4-2-3-5-8(7)6-9/h2-5H,6,9H2,1H3","pKaH1",9.19,25,"C=0.02","E3dh","Approximate","C9",,,"benzylamine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin814","Cc1cccc(CN)c1","InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3","pKaH1",9.33,25,"C=0.02","E3dh","Approximate","C9",,,"benzylamine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin815","Cc1ccc(CN)cc1","InChI=1S/C8H11N/c1-7-2-4-8(6-9)5-3-7/h2-5H,6,9H2,1H3","pKaH1",9.36,25,"C=0.02","E3dh","Approximate","C9",,,"benzylamine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin816","NCc1ccc2c(c1)OCO2","InChI=1S/C8H9NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5,9H2","pKaH1",9.37,25,,"E3bg","Approximate","R24",,,"benzylamine, 3,4-methylenedioxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin817","NCc1c(F)c(F)c(F)c(F)c1F","InChI=1S/C7H4F5N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h1,13H2","pKaH1",7.67,25,"C=0.005 to 0.01","E3bg","Approximate","B68",,,"benzylamine, 2,3,4,5,6-pentafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin818","CCCNCc1ccccc1","InChI=1S/C10H15N/c1-2-8-11-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3","pKaH1",9.58,25,"C=0.02","E3dh","Approximate","C9",,,"benzylamine, N-propyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin819","NCc1ccccc1S(N)(=O)=O","InChI=1S/C7H10N2O2S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)","pKaH1",8.53,21,"C=0.005, as hydrochloride","E3bg","Uncertain","A68",,,"benzylamine, 2-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin819","NCc1ccccc1S(N)(=O)=O","InChI=1S/C7H10N2O2S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)","pKa1",10.11,21,"C=0.005, as hydrochloride","E3bg","Uncertain","A68",,,"benzylamine, 2-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin820","NCc1cccc(S(N)(=O)=O)c1","InChI=1S/C7H10N2O2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)","pKaH1",8.55,21,"C=0.005, as hydrochloride","E3bg","Uncertain","A68",,,"benzylamine, 3-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin820","NCc1cccc(S(N)(=O)=O)c1","InChI=1S/C7H10N2O2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)","pKa1",10.14,21,"C=0.005, as hydrochloride","E3bg","Uncertain","A68",,,"benzylamine, 3-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin821","NCc1ccc(S(N)(=O)=O)cc1","InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)","pKaH1",8.52,21,"C=0.005, as hydrochloride","E3bg","Uncertain","A68",,,"benzylamine, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin821","NCc1ccc(S(N)(=O)=O)cc1","InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)","pKa1",10.08,21,"C=0.005, as hydrochloride","E3bg","Uncertain","A68",,,"benzylamine, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin821","NCc1ccc(S(N)(=O)=O)cc1","InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)","pKaH1",8.18,20,"C=0.005, as hydrochloride","E3bg","Uncertain","G26",,,"benzylamine, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin821","NCc1ccc(S(N)(=O)=O)cc1","InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)","pKa1",10.23,20,"C=0.005, as hydrochloride","E3bg","Uncertain","G26",,,"benzylamine, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin822","[O-][N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1","InChI=1S/C21H21NO/c23-22(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2","pKaH1",4.78,22,"Low, unspecified, ethanol concentration","E3bg","Uncertain","D17",,,"benzylamine-N-oxide, N,N-dibenzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","~22","unspecified ethanol" +"perrin823","Nc1ccccc1-c1ccccc1","InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2","pKaH1",3.83,18,"C=0.004, extrapolation from water, ethanol mixtures","E3bg","Approximate","K18",,,"biphenyl, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin823","Nc1ccccc1-c1ccccc1","InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2","pKaH1",3.82,22,"I=0.001, extrapolation from water, ethanol mixtures","E3ah","Approximate","H16",,,"biphenyl, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin824","Nc1cccc(-c2ccccc2)c1","InChI=1S/C12H11N/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,13H2","pKaH1",4.25,17,"C=0.005, extrapolation from water, ethanol mixtures","E3bg","Approximate","K18",,,"biphenyl, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin825","Nc1ccc(-c2ccccc2)cc1","InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2","pKaH1",4.35,18,"C=0.005, extrapolation from water, ethanol mixtures","E3bg","Approximate","K18",,,"biphenyl, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin825","Nc1ccc(-c2ccccc2)cc1","InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2","pKaH1",4.22,29,"I=0.001, extrapolation from water, ethanol mixtures","E3ah","Approximate","H16",,,"biphenyl, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin826","Nc1ccc(-c2ccc(N)cc2)cc1","InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","pKaH1",4.95,25,"I=0.3, “mixed” constants","Method not stated","Uncertain","H66",," Other measurement: P56","biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin826","Nc1ccc(-c2ccc(N)cc2)cc1","InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","pKaH2",3.85,25,"I=0.3, “mixed” constants","Method not stated","Uncertain","H66",," Other measurement: P56","biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin826","Nc1ccc(-c2ccc(N)cc2)cc1","InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","pKaH1",5.09,20,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions","E3dh","Uncertain","P55",," Other measurement: P56","biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin826","Nc1ccc(-c2ccc(N)cc2)cc1","InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","pKaH2",3.79,20,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions","E3dh","Uncertain","P55",," Other measurement: P56","biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin826","Nc1ccc(-c2ccc(N)cc2)cc1","InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","pKaH1",5.1,,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions","O3","Uncertain","C35",," Other measurement: P56","biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin826","Nc1ccc(-c2ccc(N)cc2)cc1","InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","pKaH2",3.61,,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions","O3","Uncertain","C35",," Other measurement: P56","biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin826","Nc1ccc(-c2ccc(N)cc2)cc1","InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","pKaH1",4.7,30,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions","O3","Uncertain","C35",," Other measurement: P56","biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin826","Nc1ccc(-c2ccc(N)cc2)cc1","InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","pKaH2",3.48,30,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions","O3","Uncertain","C35",," Other measurement: P56","biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin826","Nc1ccc(-c2ccc(N)cc2)cc1","InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","pKaH1",4.66,20,"In 0.01M buffer solutions","O5","Approximate","A54",," Other measurement: P56","biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin826","Nc1ccc(-c2ccc(N)cc2)cc1","InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","pKaH2",3.57,20,"In 0.01M buffer solutions","O5","Approximate","A54",," Other measurement: P56","biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin827","Cc1cccc(N)c1-c1c(C)cccc1N","InChI=1S/C14H16N2/c1-9-5-3-7-11(15)13(9)14-10(2)6-4-8-12(14)16/h3-8H,15-16H2,1-2H3","pKaH2",2.1,25,,"O6","Uncertain","P38",,,"biphenyl, 2,2'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin827","Cc1cccc(N)c1-c1c(C)cccc1N","InChI=1S/C14H16N2/c1-9-5-3-7-11(15)13(9)14-10(2)6-4-8-12(14)16/h3-8H,15-16H2,1-2H3","pKaH2",2.2,25,,"O6","Uncertain","P38",,,"biphenyl, 2,2'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin827","Cc1cccc(N)c1-c1c(C)cccc1N","InChI=1S/C14H16N2/c1-9-5-3-7-11(15)13(9)14-10(2)6-4-8-12(14)16/h3-8H,15-16H2,1-2H3","pKaH1",3.7,25,,"E3bg","Uncertain","P38",,,"biphenyl, 2,2'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin828","Cc1ccc(N)cc1-c1cc(N)ccc1C","InChI=1S/C14H16N2/c1-9-3-5-11(15)7-13(9)14-8-12(16)6-4-10(14)2/h3-8H,15-16H2,1-2H3","pKaH2",3.8,25,,"O6","Uncertain","P38",,,"biphenyl, 3,3'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin828","Cc1ccc(N)cc1-c1cc(N)ccc1C","InChI=1S/C14H16N2/c1-9-3-5-11(15)7-13(9)14-8-12(16)6-4-10(14)2/h3-8H,15-16H2,1-2H3","pKaH1",5,25,,"E3bg","Uncertain","P38",,,"biphenyl, 3,3'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin828","Cc1ccc(N)cc1-c1cc(N)ccc1C","InChI=1S/C14H16N2/c1-9-3-5-11(15)7-13(9)14-8-12(16)6-4-10(14)2/h3-8H,15-16H2,1-2H3","pKaH2",3.8,25,,"E3bg","Uncertain","P38",,,"biphenyl, 3,3'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin829","Cc1cc(N)ccc1-c1ccc(N)cc1C","InChI=1S/C14H16N2/c1-9-7-11(15)3-5-13(9)14-6-4-12(16)8-10(14)2/h3-8H,15-16H2,1-2H3","pKaH1",4.9,25,,"E3bg","Uncertain","P38",,,"biphenyl, 4,4-diamino-2,2'-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin829","Cc1cc(N)ccc1-c1ccc(N)cc1C","InChI=1S/C14H16N2/c1-9-7-11(15)3-5-13(9)14-6-4-12(16)8-10(14)2/h3-8H,15-16H2,1-2H3","pKaH2",3.7,25,,"E3bg","Uncertain","P38",,,"biphenyl, 4,4-diamino-2,2'-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin830","Cc1cc(-c2ccc(N)c(C)c2)ccc1N","InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3","pKaH2",3.4,25,,"O6","Uncertain","P38",,,"biphenyl, 4,4'-diamino-3,3'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin830","Cc1cc(-c2ccc(N)c(C)c2)ccc1N","InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3","pKaH2",3.5,25,,"O6","Uncertain","P38",,,"biphenyl, 4,4'-diamino-3,3'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin830","Cc1cc(-c2ccc(N)c(C)c2)ccc1N","InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3","pKaH1",4.5,25,,"E3bg","Uncertain","P38",,,"biphenyl, 4,4'-diamino-3,3'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin830","Cc1cc(-c2ccc(N)c(C)c2)ccc1N","InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3","pKaH2",3.3,25,,"E3bg","Uncertain","P38",,,"biphenyl, 4,4'-diamino-3,3'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin833","CN(C)c1ccc(C(N)(O)c2ccc(N(C)C)cc2)cc1","InChI=1S/C17H23N3O/c1-19(2)15-9-5-13(6-10-15)17(18,21)14-7-11-16(12-8-14)20(3)4/h5-12,21H,18H2,1-4H3","pKaH1",9.78,25,"C=4x10-6, pK of carbinol","O5","Uncertain","G27",,,"diphenylcarbinol, C-amino-4,4'-bisdimethylamino-","['manual_no_smiles']",1,,"perrin",,"AH","25+2", +"perrin833","CN(C)c1ccc(C(N)(O)c2ccc(N(C)C)cc2)cc1","InChI=1S/C17H23N3O/c1-19(2)15-9-5-13(6-10-15)17(18,21)14-7-11-16(12-8-14)20(3)4/h5-12,21H,18H2,1-4H3","pKaH1",9.84,25,"Equilibrium pK","O5","Uncertain","G27",,,"diphenylcarbinol, C-amino-4,4'-bisdimethylamino-","['manual_no_smiles']",1,,"perrin",,"AH","25+2 (assumed)", +"perrin833","CN(C)c1ccc(C(N)(O)c2ccc(N(C)C)cc2)cc1","InChI=1S/C17H23N3O/c1-19(2)15-9-5-13(6-10-15)17(18,21)14-7-11-16(12-8-14)20(3)4/h5-12,21H,18H2,1-4H3","pKaH1",10.71,25,"pK of imine formed by dehydration of carbinol","O5","Uncertain","G27",,,"diphenylcarbinol, C-amino-4,4'-bisdimethylamino-","['manual_no_smiles']",1,,"perrin",,"AH","25+2 (assumed)", +"perrin834","CN(C)c1ccc(C(O)c2ccc(N(C)C)cc2)cc1","InChI=1S/C17H22N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12,17,20H,1-4H3","pKaH1",5.61,25,"C=3x10-6, equilibrium pK","O5","Uncertain","G27",,,"diphenylcarbinol, 4,4'bisdimethylamino-","['manual_no_smiles']",1,,"perrin",,"AH","25+2", +"perrin835","Nc1cccc2c1Cc1ccccc1-2","InChI=1S/C13H11N/c14-13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13/h1-7H,8,14H2","pKaH1",3.87,25,"No other details","O5","Uncertain","G44",,,"fluorene, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin835","Nc1cccc2c1Cc1ccccc1-2","InChI=1S/C13H11N/c14-13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13/h1-7H,8,14H2","pKaH1",3.67,40,"No other details","O5","Uncertain","G44",,,"fluorene, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin836","Nc1ccc2c(c1)Cc1ccccc1-2","InChI=1S/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2","pKaH1",4.64,25,"No other details","O5","Uncertain","G44",,,"fluorene, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin836","Nc1ccc2c(c1)Cc1ccccc1-2","InChI=1S/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2","pKaH1",4.42,40,"No other details","O5","Uncertain","G44",,,"fluorene, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin837","Nc1ccc2c(c1)-c1ccccc1C2","InChI=1S/C13H11N/c14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8H,7,14H2","pKaH1",4.82,25,"No other details","O5","Uncertain","G44",,,"fluorene, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin837","Nc1ccc2c(c1)-c1ccccc1C2","InChI=1S/C13H11N/c14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8H,7,14H2","pKaH1",4.57,40,"No other details","O5","Uncertain","G44",,,"fluorene, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin838","Nc1cccc2c1-c1ccccc1C2","InChI=1S/C13H11N/c14-12-7-3-5-10-8-9-4-1-2-6-11(9)13(10)12/h1-7H,8,14H2","pKaH1",3.39,25,"No other details","O5","Uncertain","G44",,,"fluorene, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin838","Nc1cccc2c1-c1ccccc1C2","InChI=1S/C13H11N/c14-12-7-3-5-10-8-9-4-1-2-6-11(9)13(10)12/h1-7H,8,14H2","pKaH1",3.52,40,"No other details","O5","Uncertain","G44",,,"fluorene, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin839","Nc1ccc2c(c1O)Cc1ccccc1-2","InChI=1S/C13H11NO/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,15H,7,14H2","pKaH1",4.82,25,"No other details","O5","Uncertain","G44",,,"fluorene, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin839","Nc1ccc2c(c1O)Cc1ccccc1-2","InChI=1S/C13H11NO/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,15H,7,14H2","pKa1",11.25,40,"In 70% ethanol","E3dg","Uncertain","G44",,,"fluorene, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"70% ethanol" +"perrin840","Nc1ccc2c(c1)Cc1cccc(O)c1-2","InChI=1S/C13H11NO/c14-10-4-5-11-9(7-10)6-8-2-1-3-12(15)13(8)11/h1-5,7,15H,6,14H2","pKaH1",4.73,25,"No other details","O5","Uncertain","G44",,,"fluorene, 2-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin840","Nc1ccc2c(c1)Cc1cccc(O)c1-2","InChI=1S/C13H11NO/c14-10-4-5-11-9(7-10)6-8-2-1-3-12(15)13(8)11/h1-5,7,15H,6,14H2","pKa1",11.9,40,"In 70% ethanol","E3dg","Uncertain","G44",,,"fluorene, 2-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"70% ethanol" +"perrin841","Nc1ccc2c(c1)Cc1ccc(O)cc1-2","InChI=1S/C13H11NO/c14-10-2-4-12-9(6-10)5-8-1-3-11(15)7-13(8)12/h1-4,6-7,15H,5,14H2","pKaH1",4.63,25,"No other details","O5","Uncertain","G44",,,"fluorene, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin841","Nc1ccc2c(c1)Cc1ccc(O)cc1-2","InChI=1S/C13H11NO/c14-10-2-4-12-9(6-10)5-8-1-3-11(15)7-13(8)12/h1-4,6-7,15H,5,14H2","pKa1",11.9,40,"In 70% ethanol","E3dg","Uncertain","G44",,,"fluorene, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"70% ethanol" +"perrin842","Nc1ccc2c(c1)Cc1cc(O)ccc1-2","InChI=1S/C13H11NO/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12/h1-4,6-7,15H,5,14H2","pKaH1",4.88,25,"No other details","O5","Uncertain","G44",," For pKs of aminofluorenes, their acetamido- amino-, bromo-, chloro-, fluoro-, hydroxy-, iodo, methoxy-, N-methyl-, N,N-dimethyl-, and nitro-derivatives, and aminofluorenones, in 70% ethanol, see ref. G44","fluorene, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin842","Nc1ccc2c(c1)Cc1cc(O)ccc1-2","InChI=1S/C13H11NO/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12/h1-4,6-7,15H,5,14H2","pKa1",11.8,40,"In 70% ethanol","E3dg","Uncertain","G44",," For pKs of aminofluorenes, their acetamido- amino-, bromo-, chloro-, fluoro-, hydroxy-, iodo, methoxy-, N-methyl-, N,N-dimethyl-, and nitro-derivatives, and aminofluorenones, in 70% ethanol, see ref. G44","fluorene, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"70% ethanol" +"perrin843","Cc1cc(N=Nc2ccc3c(c2)-c2ccccc2C3)c(N)cc1N","InChI=1S/C20H18N4/c1-12-8-20(19(22)11-18(12)21)24-23-15-7-6-14-9-13-4-2-3-5-16(13)17(14)10-15/h2-8,10-11H,9,21-22H2,1H3","pKaH1",5.5,25,,"E3bg","Uncertain","R7",,,"Fluorene-2-azo-(2,4-diamino-5-methylbenzene)","['manual_no_smiles']",1,,"perrin",,"AH","25+1", +"perrin844","Oc1ccc(N=Nc2ccc3c(c2)-c2ccccc2C3)c(O)c1","InChI=1S/C19H14N2O2/c22-15-7-8-18(19(23)11-15)21-20-14-6-5-13-9-12-3-1-2-4-16(12)17(13)10-14/h1-8,10-11,22-23H,9H2","pKaH1",3.6,25,,"E3bg","Uncertain","R7",,,"Fluorene-2-azo-(2,4-dihydroxybenzene)","['manual_no_smiles']",1,,"perrin",,"AH","25+1", +"perrin845","Cc1cc(O)ccc1N=Nc1ccc2c(c1)-c1ccccc1C2","InChI=1S/C20H16N2O/c1-13-10-17(23)8-9-20(13)22-21-16-7-6-15-11-14-4-2-3-5-18(14)19(15)12-16/h2-10,12,23H,11H2,1H3","pKaH1",3.7,25,,"E3bg","Uncertain","R7",,,"Fluorene-2-azo-(4-hydroxy-2-methylbenzene)","['manual_no_smiles']",1,,"perrin",,"AH","25+1", +"perrin846","NC1CCc2ccccc21","InChI=1S/C9H11N/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6,10H2","pKaH1",9.21,22.5,"C=0.01","E3bg","Approximate","K17",," The widely different pK values given in ref. B87 for 1-amino and N-alkyl-substituted 1-amino- indanes are probably unreliable, being based on measurements of the slight extent to which the salts are hydrolysed in solution","indan, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin847","NC1Cc2ccccc2C1","InChI=1S/C9H11N/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4,9H,5-6,10H2","pKaH1",9.57,21.5,"C=0.01","E3bg","Approximate","K17",,,"indan, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin848","Nc1ccc2c(c1)CCC2","InChI=1S/C9H11N/c10-9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3,10H2","pKaH1",5.31,16,"C=0.01","E3bg","Approximate","K19",,,"indan, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin849","NC1Cc2ccccc2C1O","InChI=1S/C9H11NO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-9,11H,5,10H2","pKaH1",8.13,25,,"C1","Uncertain","P42",,,"indan, 2-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin850","c1ccc2c(c1)CCC2NC1CCc2ccccc21","InChI=1S/C18H19N/c1-3-7-15-13(5-1)9-11-17(15)19-18-12-10-14-6-2-4-8-16(14)18/h1-8,17-19H,9-12H2","pKaH1",6.46,25,"C=0.01, hydrolysis of hydrochloride","E3a, quinh.","Very uncertain","B87",,,"indan, indanylamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin855","O=[N+]([O-])c1cccc(NC2CCc3ccccc32)c1","InChI=1S/C15H14N2O2/c18-17(19)13-6-3-5-12(10-13)16-15-9-8-11-4-1-2-7-14(11)15/h1-7,10,15-16H,8-9H2","pKaH1",-0.46,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.","Very uncertain","B87",,,"indan, 1-(m-nitrophenylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin856","O=[N+]([O-])c1ccc(NC2CCc3ccccc32)cc1","InChI=1S/C15H14N2O2/c18-17(19)13-8-6-12(7-9-13)16-15-10-5-11-3-1-2-4-14(11)15/h1-4,6-9,15-16H,5,10H2","pKaH1",-1.13,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.","Very uncertain","B87",,,"indan, 1-(p-nitrophenylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin857","c1ccc(NC2CCc3ccccc32)cc1","InChI=1S/C15H15N/c1-2-7-13(8-3-1)16-15-11-10-12-6-4-5-9-14(12)15/h1-9,15-16H,10-11H2","pKaH1",1.8,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.","Uncertain","B87",,,"indan, 1-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin858","Cc1ccccc1NC1CCc2ccccc21","InChI=1S/C16H17N/c1-12-6-2-5-9-15(12)17-16-11-10-13-7-3-4-8-14(13)16/h2-9,16-17H,10-11H2,1H3","pKaH1",0.83,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.","Uncertain","B87",,,"indan, 1-(o-tolylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin859","Cc1cccc(NC2CCc3ccccc32)c1","InChI=1S/C16H17N/c1-12-5-4-7-14(11-12)17-16-10-9-13-6-2-3-8-15(13)16/h2-8,11,16-17H,9-10H2,1H3","pKaH1",2.49,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.","Uncertain","B87",,,"indan, 1-(m-tolylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin860","Cc1ccc(NC2CCc3ccccc32)cc1","InChI=1S/C16H17N/c1-12-6-9-14(10-7-12)17-16-11-8-13-4-2-3-5-15(13)16/h2-7,9-10,16-17H,8,11H2,1H3","pKaH1",1.8,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.","Uncertain","B87",,,"indan, 1-(p-tolylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin863","Nc1cccc2ccccc12","InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2","pKaH1",3.96,22,"I=0.005","E3ah","Approximate","H16",," Other measurement: B59","naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin863","Nc1cccc2ccccc12","InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2","pKaH1",3.92,25,"C~0.0008, I=0.02","O5","Approximate","B143",," Other measurement: B59","naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin864","Nc1ccc2ccccc2c1","InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2","pKaH1",4.14,23,"I=0.005","E3ah","Approximate","H16",,,"naphthalene, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin864","Nc1ccc2ccccc2c1","InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2","pKaH1",4.16,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin864","Nc1ccc2ccccc2c1","InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2","pKaH1",4.15,25,"No details",,"Uncertain","G44",,,"naphthalene, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin865","Nc1cc(Br)cc2ccccc12","InChI=1S/C10H8BrN/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6H,12H2","pKaH1",2.67,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 1-amino-3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin866","Nc1ccc(Br)c2ccccc12","InChI=1S/C10H8BrN/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,12H2","pKaH1",3.21,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 1-amino-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin867","Nc1cc(Br)c2ccccc2c1","InChI=1S/C10H8BrN/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6H,12H2","pKaH1",3.4,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 2-amino-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin868","Nc1cc(Cl)cc2ccccc12","InChI=1S/C10H8ClN/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6H,12H2","pKaH1",2.69,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 1-amino-3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin869","Nc1cccc2c(Cl)cccc12","InChI=1S/C10H8ClN/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1-6H,12H2","pKaH1",3.34,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 1-amino-5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin870","Nc1cccc2cc(Cl)ccc12","InChI=1S/C10H8ClN/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6H,12H2","pKaH1",3.48,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 1-amino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin871","Nc1cccc2ccc(Cl)cc12","InChI=1S/C10H8ClN/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h1-6H,12H2","pKaH1",3.48,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 1-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin872","Nc1cc(Cl)c2ccccc2c1","InChI=1S/C10H8ClN/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6H,12H2","pKaH1",3.38,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin873","Nc1ccc2ccc(Cl)cc2c1","InChI=1S/C10H8ClN/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6H,12H2","pKaH1",3.71,23,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 2-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin874","N#Cc1cc(N)c2ccccc2c1","InChI=1S/C11H8N2/c12-7-8-5-9-3-1-2-4-10(9)11(13)6-8/h1-6H,13H2","pKaH1",2.26,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 1-amino-3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin875","N#Cc1cc(N)cc2ccccc12","InChI=1S/C11H8N2/c12-7-9-6-10(13)5-8-3-1-2-4-11(8)9/h1-6H,13H2","pKaH1",2.66,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 2-amino-4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin876","Nc1cc(O)c(O)c2ccccc12","InChI=1S/C10H9NO2/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12-13H,11H2","pKaH1",4.41,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constants","pH-dependence of oxidn.-redn. potentials","Uncertain","F17",,,"naphthalene, 1-amino-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin876","Nc1cc(O)c(O)c2ccccc12","InChI=1S/C10H9NO2/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12-13H,11H2","pKa1",9.32,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constants","pH-dependence of oxidn.-redn. potentials","Uncertain","F17",,,"naphthalene, 1-amino-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin877","Nc1cc(O)c2ccccc2c1O","InChI=1S/C10H9NO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5,12-13H,11H2","pKaH1",4.04,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constants","pH-dependence of oxidn.-redn. potentials","Uncertain","F17",,,"naphthalene, 2-amino-1,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin877","Nc1cc(O)c2ccccc2c1O","InChI=1S/C10H9NO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5,12-13H,11H2","pKa1",9.57,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constants","pH-dependence of oxidn.-redn. potentials","Uncertain","F17",,,"naphthalene, 2-amino-1,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin877","Nc1cc(O)c2ccccc2c1O","InChI=1S/C10H9NO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5,12-13H,11H2","pKa2",11.27,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constants","pH-dependence of oxidn.-redn. potentials","Uncertain","F17",,,"naphthalene, 2-amino-1,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin878","Nc1cc(O)cc2ccccc12","InChI=1S/C10H9NO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H,11H2","pKaH1",3.3,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin879","Nc1cccc2c(O)cccc12","InChI=1S/C10H9NO/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1-6,12H,11H2","pKaH1",3.96,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 1-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin880","Nc1cccc2cc(O)ccc12","InChI=1S/C10H9NO/c11-10-3-1-2-7-6-8(12)4-5-9(7)10/h1-6,12H,11H2","pKaH1",3.97,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 1-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin881","Nc1cccc2ccc(O)cc12","InChI=1S/C10H9NO/c11-10-3-1-2-7-4-5-8(12)6-9(7)10/h1-6,12H,11H2","pKaH1",4.2,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 1-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin882","Nc1ccc2c(O)cccc2c1","InChI=1S/C10H9NO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,12H,11H2","pKaH1",4.07,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 2-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin883","Nc1ccc2ccc(O)cc2c1","InChI=1S/C10H9NO/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6,12H,11H2","pKaH1",4.25,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin884","Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12","InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)","pKaH1",3.627,20,"C=0.001","E3bg","Approximate","P22",,,"naphthalene, 1-amino-8-hydroxy-3,6-disulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin884","Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12","InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)","pKa1",8.827,20,"C=0.001","E3bg","Approximate","P22",,,"naphthalene, 1-amino-8-hydroxy-3,6-disulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin885","Nc1cc(I)cc2ccccc12","InChI=1S/C10H8IN/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6H,12H2","pKaH1",2.82,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 1-amino-3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin886","Nc1cc(I)c2ccccc2c1","InChI=1S/C10H8IN/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6H,12H2","pKaH1",3.41,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 2-amino-4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin887","COc1cc(N)c2ccccc2c1","InChI=1S/C11H11NO/c1-13-9-6-8-4-2-3-5-10(8)11(12)7-9/h2-7H,12H2,1H3","pKaH1",3.26,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 1-amino-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin888","COc1ccc2c(N)cccc2c1","InChI=1S/C11H11NO/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h2-7H,12H2,1H3","pKaH1",3.9,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 1-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin889","COc1ccc2cccc(N)c2c1","InChI=1S/C11H11NO/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9/h2-7H,12H2,1H3","pKaH1",4.07,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 1-amino-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin890","COc1cc(N)cc2ccccc12","InChI=1S/C11H11NO/c1-13-11-7-9(12)6-8-4-2-3-5-10(8)11/h2-7H,12H2,1H3","pKaH1",4.05,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin891","COc1ccc2cc(N)ccc2c1","InChI=1S/C11H11NO/c1-13-11-5-3-8-6-10(12)4-2-9(8)7-11/h2-7H,12H2,1H3","pKaH1",4.64,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin892","COc1ccc2ccc(N)cc2c1","InChI=1S/C11H11NO/c1-13-11-5-3-8-2-4-10(12)6-9(8)7-11/h2-7H,12H2,1H3","pKaH1",4.19,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 2-amino-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin893","COC(=O)c1cc(N)c2ccccc2c1","InChI=1S/C12H11NO2/c1-15-12(14)9-6-8-4-2-3-5-10(8)11(13)7-9/h2-7H,13H2,1H3","pKaH1",3.12,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 1-amino-3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin894","COC(=O)c1cc(N)cc2ccccc12","InChI=1S/C12H11NO2/c1-15-12(14)11-7-9(13)6-8-4-2-3-5-10(8)11/h2-7H,13H2,1H3","pKaH1",3.38,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 2-amino-4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin895","Cc1cc(N)c2ccccc2c1","InChI=1S/C11H11N/c1-8-6-9-4-2-3-5-10(9)11(12)7-8/h2-7H,12H2,1H3","pKaH1",3.96,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 1-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin896","Nc1c([N+](=O)[O-])ccc2ccccc12","InChI=1S/C10H8N2O2/c11-10-8-4-2-1-3-7(8)5-6-9(10)12(13)14/h1-6H,11H2","pKaH1",-1.74,25,"C=0.0008","O6","Approximate","B143",,,"naphthalene, 1-amino-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin897","Nc1cc([N+](=O)[O-])cc2ccccc12","InChI=1S/C10H8N2O2/c11-10-6-8(12(13)14)5-7-3-1-2-4-9(7)10/h1-6H,11H2","pKaH1",2.07,25,"C~8x10-4, I=0.02","O5","Approximate","B143",,,"naphthalene, 1-amino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin898","Nc1ccc([N+](=O)[O-])c2ccccc12","InChI=1S/C10H8N2O2/c11-9-5-6-10(12(13)14)8-4-2-1-3-7(8)9/h1-6H,11H2","pKaH1",0.54,20,"C~4x10-4","O6","Uncertain","B140",,,"naphthalene, 1-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin899","Nc1cccc2c([N+](=O)[O-])cccc12","InChI=1S/C10H8N2O2/c11-9-5-1-4-8-7(9)3-2-6-10(8)12(13)14/h1-6H,11H2","pKaH1",2.73,25,"C~8x10-4, I=0.02","O5","Approximate","B143",,,"naphthalene, 1-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin900","Nc1cccc2cc([N+](=O)[O-])ccc12","InChI=1S/C10H8N2O2/c11-10-3-1-2-7-6-8(12(13)14)4-5-9(7)10/h1-6H,11H2","pKaH1",2.89,25,"C~8x10-4, I=0.02","O5","Approximate","B143",,,"naphthalene, 1-amino-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin901","Nc1cccc2ccc([N+](=O)[O-])cc12","InChI=1S/C10H8N2O2/c11-10-3-1-2-7-4-5-8(12(13)14)6-9(7)10/h1-6H,11H2","pKaH1",2.55,25,"C~8x10-4, I=0.02","O5","Approximate","B143",,,"naphthalene, 1-amino-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin902","Nc1cccc2cccc([N+](=O)[O-])c12","InChI=1S/C10H8N2O2/c11-8-5-1-3-7-4-2-6-9(10(7)8)12(13)14/h1-6H,11H2","pKaH1",2.79,23,"C=5x10-4","O5","Uncertain","B140",,,"naphthalene, 1-amino-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin903","Nc1ccc2ccccc2c1[N+](=O)[O-]","InChI=1S/C10H8N2O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12(13)14/h1-6H,11H2","pKaH1",-0.85,25,"C~0.0008","O6","Approximate","B143",,,"naphthalene, 2-amino-1-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin904","Nc1cc2ccccc2cc1[N+](=O)[O-]","InChI=1S/C10H8N2O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12(13)14/h1-6H,11H2","pKaH1",1.48,25,"C~0.0008","O5","Approximate","B143",,,"naphthalene, 2-amino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin905","Nc1cc([N+](=O)[O-])c2ccccc2c1","InChI=1S/C10H8N2O2/c11-8-5-7-3-1-2-4-9(7)10(6-8)12(13)14/h1-6H,11H2","pKaH1",2.43,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 2-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin906","Nc1ccc2c([N+](=O)[O-])cccc2c1","InChI=1S/C10H8N2O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12(13)14/h1-6H,11H2","pKaH1",3.01,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin907","Nc1ccc2cc([N+](=O)[O-])ccc2c1","InChI=1S/C10H8N2O2/c11-9-3-1-8-6-10(12(13)14)4-2-7(8)5-9/h1-6H,11H2","pKaH1",2.62,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 2-amino-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin908","Nc1ccc2ccc([N+](=O)[O-])cc2c1","InChI=1S/C10H8N2O2/c11-9-3-1-7-2-4-10(12(13)14)6-8(7)5-9/h1-6H,11H2","pKaH1",3.1,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 2-amino-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin909","Nc1ccc2cccc([N+](=O)[O-])c2c1","InChI=1S/C10H8N2O2/c11-8-5-4-7-2-1-3-10(12(13)14)9(7)6-8/h1-6H,11H2","pKaH1",2.73,25,"C~0.0008, I=0.02","O5","Approximate","B143",,,"naphthalene, 2-amino-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin910","NC1CCCc2ccccc21","InChI=1S/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,11H2","pKaH1",9.63,20,"C=0.008","E3bg","Approximate","K19",,,"naphthalene, 1-amino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin911","NC1CCc2ccccc2C1","InChI=1S/C10H13N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7,11H2","pKaH1",9.93,17,"C=0.01","E3bg","Approximate","K19",,,"naphthalene, 2-amino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin912","Nc1cccc2c1CCCC2","InChI=1S/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6,11H2","pKaH1",4.47,16,"C=0.01, extrapolation from water, ethanol mixtures","E3bg","Approximate","K19",,,"naphthalene, 5-amino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin913","Nc1ccc2c(c1)CCCC2","InChI=1S/C10H13N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4,11H2","pKaH1",5.17,17,"C=0.01, extrapolation from water, ethanol mixtures","E3bg","Approximate","K18",,,"naphthalene, 6-amino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin914","CCCCN(C)C1CCc2ccccc2C1","InChI=1S/C15H23N/c1-3-4-11-16(2)15-10-9-13-7-5-6-8-14(13)12-15/h5-8,15H,3-4,9-12H2,1-2H3","pKaH1",9.71,20,"C=5x10-4","E3bg","Uncertain","B115",,,"naphthalene, 2-(N-butyl-N-methyl)amino-1,2,3,4-tetrahydro-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin915","Nc1ccc(N)c2ccccc12","InChI=1S/C10H10N2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,11-12H2","pKaH1",5.87,25,"I=0.3, ""mixed"" constant","Method not stated","Uncertain","H66",,,"naphthalene, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin915","Nc1ccc(N)c2ccccc12","InChI=1S/C10H10N2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,11-12H2","pKaH2",2.78,25,"I=0.3, ""mixed"" constant","Method not stated","Uncertain","H66",,,"naphthalene, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin916","Nc1cccc2c(N)cccc12","InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2","pKaH2",4.21,25,"Includes statistical correction of log 2; calculated from ref. K67",,"Uncertain","B143",," For pKs of 1.5-, 1.8-, 2.3-, and 2.6-diamino-naphthalenes in 50% methanol, see ref. K67","naphthalene, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin917","Nc1ccc2ccc(N)cc2c1","InChI=1S/C10H10N2/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6H,11-12H2","pKaH2",4.66,18,"Includes statistical correction of log 2; calculated from ref. K67",,"Uncertain","B143",,,"naphthalene, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin918","Nc1cc(N)c2ccccc2c1O","InChI=1S/C10H10N2O/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,13H,11-12H2","pKaH2",3.14,25,"Solutious 0.2M in buffer and 0.1M in KCl, concentration constants","pH-dependence of oxidn.-redn. potentials","Uncertain","F17",,,"naphthalene, 1,3-diamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin918","Nc1cc(N)c2ccccc2c1O","InChI=1S/C10H10N2O/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,13H,11-12H2","pKaH1",4.7,25,"Solutious 0.2M in buffer and 0.1M in KCl, concentration constants","pH-dependence of oxidn.-redn. potentials","Uncertain","F17",,,"naphthalene, 1,3-diamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin918","Nc1cc(N)c2ccccc2c1O","InChI=1S/C10H10N2O/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,13H,11-12H2","pKa1",10.18,25,"Solutious 0.2M in buffer and 0.1M in KCl, concentration constants","pH-dependence of oxidn.-redn. potentials","Uncertain","F17",,,"naphthalene, 1,3-diamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin919","CN(C)c1cccc2ccccc12","InChI=1S/C12H13N/c1-13(2)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,1-2H3","pKaH1",4.83,28,"I=0.0005, extrapolation from water, ethanol mixtures","E3ah","Uncertain","H16",,,"naphthalene, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin920","CN(C)c1ccc2ccccc2c1","InChI=1S/C12H13N/c1-13(2)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3","pKaH1",4.566,25,"(m) I=0.03 to 0.05 +Method includes activity corrections","O5","Reliable","F14",,,"naphthalene, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin921","CN(C)C1CCc2ccccc2C1","InChI=1S/C12H17N/c1-13(2)12-8-7-10-5-3-4-6-11(10)9-12/h3-6,12H,7-9H2,1-2H3","pKaH1",9.5,20,"C=0.005","E3bg","Approximate","B115",,,"naphthalene, 2-dimethylamino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin922","CCNc1cccc2ccccc12","InChI=1S/C12H13N/c1-2-13-12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13H,2H2,1H3","pKaH1",4.19,29,"I=0.001, extrapolation from water, ethanol mixtures","E3ah","Uncertain","H16",,,"naphthalene, 1-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin923","CNc1cccc2ccccc12","InChI=1S/C11H11N/c1-12-11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,1H3","pKaH1",3.67,27,"I=0.01","E3ah","Approximate","H16",,,"naphthalene, 1-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin924","CCCN(C)C1CCc2ccccc2C1","InChI=1S/C14H21N/c1-3-10-15(2)14-9-8-12-6-4-5-7-13(12)11-14/h4-7,14H,3,8-11H2,1-2H3","pKaH1",9.83,20,"C=0.001","E3bg","Approximate","B115",,,"naphthalene, 1,2,3,4-tetrahydro-2-(N-methyl-N-propyl)amino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin930","Nc1ccc(C=Cc2ccc(N)cc2)cc1","InChI=1S/C14H14N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10H,15-16H2","pKaH1",5.2,25,"I=0.3, “mixed” constants","Method not stated","Uncertain","H66",,,"stilbene, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin930","Nc1ccc(C=Cc2ccc(N)cc2)cc1","InChI=1S/C14H14N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10H,15-16H2","pKaH2",3.9,25,"I=0.3, “mixed” constants","Method not stated","Uncertain","H66",,,"stilbene, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin931","Cc1ccccc1C=Cc1ccc(N(C)C)cc1","InChI=1S/C17H19N/c1-14-6-4-5-7-16(14)11-8-15-9-12-17(13-10-15)18(2)3/h4-13H,1-3H3","pKaH1",4.67,20,"I=0.05","O5","Approximate","B38",,,"stilbene, 4-dimethylamino-2'-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+1", +"perrin933","CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1","InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3","pKaH1",6.84,23.5,"C=5x10-7 to 5x10-6, McIlvaine's buffers, ""mixed"" constant","O5","Uncertain","G12",,,"triphenylcarbinol, 4,4'-bisdimethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin933","CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1","InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3","pKaH1",6.9,25,"C=3x10-8, took several days to come to equilibrium","O5","Uncertain","G27",,,"triphenylcarbinol, 4,4'-bisdimethylamino-","['manual_no_smiles']",1,,"perrin",,"AH","25+2", +"perrin933","CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1","InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3","pKaH(C+)",6.8,,"For carbonium (C+) formation from carbinol (C), ""mixed"" constant1 2","O5","Uncertain","A70",,,"triphenylcarbinol, 4,4'-bisdimethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin933","CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1","InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3","pKaH(A+)",5.1,,"For amino monocation (A+) formation from C, ""mixed"" constant","O5","Uncertain","A70",,,"triphenylcarbinol, 4,4'-bisdimethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin933","CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1","InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3","pKaH(A+A+)",4.05,,"Formation of A+A+ from A+, ""mixed"" constant","O5","Uncertain","A70",,,"triphenylcarbinol, 4,4'-bisdimethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin933","CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1","InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3","pKaH(C+A+)",2.85,,"Formation of C+A+ from A+, ""mixed"" constant","O5","Uncertain","A70",,,"triphenylcarbinol, 4,4'-bisdimethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin933","CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1","InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3","pKaH(C+A+)",1.15,,"Formation of C+A+ from C+","O6","Uncertain","A70",,,"triphenylcarbinol, 4,4'-bisdimethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin933","CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1","InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3","pKaH(C+A+A+)",-1.13,,"Formation of C+A+A+ from C+A+","O6","Uncertain","A70",,,"triphenylcarbinol, 4,4'-bisdimethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin933","CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1","InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3","pKaH(C+A+A+)",-2.39,,"Formation of C+A+A+ from A+A+, using J0 function","O6","Uncertain","A70",,,"triphenylcarbinol, 4,4'-bisdimethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin933","CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1","InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3","pKaH1",7.07,,"Formation of C+A+A+ from A+A+, using J0 function",,,"G17",,,"triphenylcarbinol, 4,4'-bisdimethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin934","Nc1ccc(C(O)(c2ccccc2)c2ccc(N)cc2)cc1","InChI=1S/C19H18N2O/c20-17-10-6-15(7-11-17)19(22,14-4-2-1-3-5-14)16-8-12-18(21)13-9-16/h1-13,22H,20-21H2","pKaH1",5.38,25,"C=4x10-5, reached equilibrium slowly (over several days)","O5","Uncertain","G27",,,"triphenylcarbinol, 4,4'-diamino-","['manual_no_smiles']",1,,"perrin",,"AH","25+2", +"perrin935","Nc1ccc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)cc1","InChI=1S/C19H19N3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H,20-22H2","pKaH1",7.57,,"C=3x10-6, took several hours to come to equilibrium","O5","Uncertain","G27",,,"triphenylcarbinol, 4,4',4""-triamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin935","Nc1ccc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)cc1","InChI=1S/C19H19N3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H,20-22H2","pKa1",13,,"C=3x10-6, took several hours to come to equilibrium","O5","Uncertain","G27",,,"triphenylcarbinol, 4,4',4""-triamino-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin936","CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C21H21NO/c1-22(2)20-15-13-19(14-16-20)21(23,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,23H,1-2H3","pKaH1",4.75,25,"C=4x10-5, reached equilibrium slowly","O5","Uncertain","G27",,,"triphenylcarbinol, 4-dimethylamino-","['manual_no_smiles']",1,,"perrin",,"AH","25+2", +"perrin937","CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc(N(CC)CC)cc2)cc1","InChI=1S/C27H34N2O/c1-5-28(6-2)25-18-14-23(15-19-25)27(30,22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21,30H,5-8H2,1-4H3","pKaH1",7.9,25,"C=2x10-6, took several hours to come to equilibrium","O5","Uncertain","G27",,,"triphenylcarbinol, 4,4'-bisdiethylamino-","['manual_no_smiles']",1,,"perrin",,"AH","25+2", +"perrin938","CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1","InChI=1S/C25H31N3O/c1-26(2)22-13-7-19(8-14-22)25(29,20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,29H,1-6H3","pKaH1",9.36,25,"C=2x10-6, took several days to come to equilibrium","O5","Uncertain","G27",,,"triphenylcarbinol, 4,4',4"" trisdimethylamino-","['manual_no_smiles']",1,,"perrin",,"AH","25+2", +"perrin939","CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2cccc(Br)c2)cc1","InChI=1S/C23H25BrN2O/c1-25(2)21-12-8-17(9-13-21)23(27,19-6-5-7-20(24)16-19)18-10-14-22(15-11-18)26(3)4/h5-16,27H,1-4H3","pKaH1",6.23,23.5,"C=5x10-7, to 5x10-6, Mcllvaine's buffers, ""mixed"" constant","O5","Uncertain","G12",,,"triphenylcarbinol, 4,4'-bisdimethylamino-3""-bromo-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin941","CN1CCCCC(=O)C(O)CCCC1","InChI=1S/C11H21NO2/c1-12-8-4-2-6-10(13)11(14)7-3-5-9-12/h10,13H,2-9H2,1H3","pKaH1",9.1,,"No details","E","Uncertain","L19",,,"azacycloundecane, 1-methyl-6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin942","C1CCCNCC1","InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2","pKaH1",11.07,25,"C=0.01","E3dg","Approximate","H4",,,"azepine, hexahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin944","C1CNC1","InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2","pKaH1",11.29,25,"C=0.001 to 0.01","E3bg","Approximate","S39",,,"Azetidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin944","C1CNC1","InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2","pKaH1",11.04,35,"C=0.001 to 0.01","E3bg","Approximate","S39",,,"Azetidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin945","CN1CCC1","InChI=1S/C4H9N/c1-5-3-2-4-5/h2-4H2,1H3","pKaH1",10.4,25,"C=0.001 to 0.01","E3bg","Approximate","S39",,,"azetidine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin946","C1CN1","InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2","pKaH1",8.01,25,"I=0.1, ""mixed"" constant","E3ag","Approximate","O5",,,"Aziridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin946","C1CN1","InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2","pKaH1",8.04,25,"C=0.001 to 0.01","E3bg","Approximate","S39",,,"Aziridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin946","C1CN1","InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2","pKaH1",7.79,35,"pKa = 2438/T-0.274, 15-30 deg. C, C=0.01, T in K","E3dg","Approximate","J1",,,"Aziridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin946","C1CN1","InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2","pKaH1",7.98,22,"C=0.002","E3bg","Approximate","B148",,,"Aziridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin946","C1CN1","InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2","pKaH1",7.9,25,"C=0.01","E3bg","Approximate","B10",,,"Aziridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin946","C1CN1","InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2","pKaH1",7.88,,"C=0.01","E3bg","Uncertain","S42",,,"Aziridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin947","CCCCN1CC1","InChI=1S/C6H13N/c1-2-3-4-7-5-6-7/h2-6H2,1H3","pKaH1",7.86,25,"C=0.01","E3bg","Approximate","B10",,,"aziridine, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin948","CCC1CN1CC","InChI=1S/C6H13N/c1-3-6-5-7(6)4-2/h6H,3-5H2,1-2H3","pKaH1",8.18,24.5,"C=0.002","E3bg","Approximate","B148",,,"aziridine, N,2-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24.5+0.5", +"perrin949","CC1(C)CN1","InChI=1S/C4H9N/c1-4(2)3-5-4/h5H,3H2,1-2H3","pKaH1",8.64,25,"I=0.1, ""mixed"" constant","E3ag","Approximate","O5",,,"aziridine, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin949","CC1(C)CN1","InChI=1S/C4H9N/c1-4(2)3-5-4/h5H,3H2,1-2H3","pKaH1",8.61,23,"C=0.002","E3bg","Approximate","B148",,,"aziridine, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin950","C[C@@H]1N[C@@H]1C","InChI=1S/C4H9N/c1-3-4(2)5-3/h3-5H,1-2H3/t3-,4+","pKaH1",8.72,23,"C=0.002","E3bg","Approximate","B148",,,"aziridine, cis-2,3-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin951","C[C@@H]1N[C@H]1C","InChI=1S/C4H9N/c1-3-4(2)5-3/h3-5H,1-2H3/t3-,4-/m0/s1","pKaH1",8.69,24,"C=0.002","E3bg","Approximate","B148",,,"aziridine, trans-2,3-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin952","CCN1CC1","InChI=1S/C4H9N/c1-2-5-3-4-5/h2-4H2,1H3","pKaH1",7.93,24,"C=0.002","E3bg","Approximate","B148",,,"aziridine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin953","CCC1CN1","InChI=1S/C4H9N/c1-2-4-3-5-4/h4-5H,2-3H2,1H3","pKaH1",8.31,25,"I=0.1, ""mixed"" constant","E3ag","Approximate","O5",,,"aziridine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin953","CCC1CN1","InChI=1S/C4H9N/c1-2-4-3-5-4/h4-5H,2-3H2,1H3","pKaH1",8.29,25,"C=0.002","E3bg","Approximate","B148",,,"aziridine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin954","CCN1[C@H](C)[C@@H]1C","InChI=1S/C6H13N/c1-4-7-5(2)6(7)3/h5-6H,4H2,1-3H3/t5-,6+,7?","pKaH1",8.56,24.5,"C=0.002","E3bg","Approximate","B148",,,"aziridine, N-ethyl-cis-2,3-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH","24.5+0.5", +"perrin955","CCN1[C@@H](C)[C@@H]1C","InChI=1S/C6H13N/c1-4-7-5(2)6(7)3/h5-6H,4H2,1-3H3/t5-,6-/m0/s1","pKaH1",9.47,23,"C=0.002","E3bg","Approximate","B148",,,"aziridine, N-ethyl-trans-2,3-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin956","CN1CC1","InChI=1S/C3H7N/c1-4-2-3-4/h2-3H2,1H3","pKaH1",7.86,25,"I=0.001 to 0.01","E3bg","Approximate","S39",,,"aziridine, N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin958","CN1CCCC(=O)CCC1","InChI=1S/C8H15NO/c1-9-6-2-4-8(10)5-3-7-9/h2-7H2,1H3","pKaH1",8.75,,"No details","E","Uncertain","L22",,,"azocine, octahydro-1-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin959","CC(C)(C)N1CCCC(=O)C(O)CCC1","InChI=1S/C12H23NO2/c1-12(2,3)13-8-4-6-10(14)11(15)7-5-9-13/h10,14H,4-9H2,1-3H3","pKaH1",7.6,,"No details","E","Uncertain","L22",,,"azonine, 1-t-butyl-octahydro-5-hydroxy-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin960","CCN1CCCC(=O)C(O)CCC1","InChI=1S/C10H19NO2/c1-2-11-7-3-5-9(12)10(13)6-4-8-11/h9,12H,2-8H2,1H3","pKaH1",9.2,,"No details","E","Uncertain","L22",,,"azonine, 1-ethyl-octahydro-5-hydroxy-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin961","CC(C)N1CCCC(=O)C(O)CCC1","InChI=1S/C11H21NO2/c1-9(2)12-7-3-5-10(13)11(14)6-4-8-12/h9-10,13H,3-8H2,1-2H3","pKaH1",8.1,,"No details","E","Uncertain","L22",,,"azonine, octahydro-5-hydroxyl-1-isopropyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin962","CN1CCCC(=O)C(O)CCC1","InChI=1S/C9H17NO2/c1-10-6-2-4-8(11)9(12)5-3-7-10/h8,11H,2-7H2,1H3","pKaH1",9.2,,"No details","E","Uncertain","L19",,,"azonine, octahydro-5-hydroxyl-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin964","NCCNCc1ccco1","InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2","pKaH1",9.72,20,"C=0.01, I=0.1, “mixed” constants","E3bg","Approximate","H58",,,"furan, 2-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin964","NCCNCc1ccco1","InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2","pKaH2",6.2,20,"C=0.01, I=0.1, “mixed” constants","E3bg","Approximate","H58",,,"furan, 2-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin964","NCCNCc1ccco1","InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2","pKaH1",9.87,20,"C=0.01, I=1","E3bg","Approximate","H58",,,"furan, 2-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin964","NCCNCc1ccco1","InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2","pKaH2",6.54,20,"C=0.01, I=1","E3bg","Approximate","H58",,,"furan, 2-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin965","NCCNCc1ccoc1","InChI=1S/C7H12N2O/c8-2-3-9-5-7-1-4-10-6-7/h1,4,6,9H,2-3,5,8H2","pKaH1",9.86,20,"C=0.01, I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","H59",,,"furan, 3-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin965","NCCNCc1ccoc1","InChI=1S/C7H12N2O/c8-2-3-9-5-7-1-4-10-6-7/h1,4,6,9H,2-3,5,8H2","pKaH2",6.7,20,"C=0.01, I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","H59",,,"furan, 3-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin966","NCc1ccco1","InChI=1S/C5H7NO/c6-4-5-2-1-3-7-5/h1-3H,4,6H2","pKaH1",8.89,30,"I=1, ""mixed"" constant","E3bg","Uncertain","G35",,,"furan, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","30?", +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",11.963,0,"(m) I=0.010 to 0.10","E1a","Reliable","B28","Thermodynamic quantities are derived from the results"," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",11.786,5,"(m) I=0.010 to 0.10","E1a","Reliable","B28","Thermodynamic quantities are derived from the results"," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",11.613,10,"(m) I=0.010 to 0.10","E1a","Reliable","B28","Thermodynamic quantities are derived from the results"," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",11.443,15,"(m) I=0.010 to 0.10","E1a","Reliable","B28","Thermodynamic quantities are derived from the results"," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",11.28,20,"(m) I=0.010 to 0.10","E1a","Reliable","B28","Thermodynamic quantities are derived from the results"," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",11.123,25,"(m) I=0.010 to 0.10","E1a","Reliable","B28","Thermodynamic quantities are derived from the results"," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",10.974,30,"(m) I=0.010 to 0.10","E1a","Reliable","B28","Thermodynamic quantities are derived from the results"," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",10.818,35,"(m) I=0.010 to 0.10","E1a","Reliable","B28","Thermodynamic quantities are derived from the results"," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",10.67,40,"(m) I=0.010 to 0.10","E1a","Reliable","B28","Thermodynamic quantities are derived from the results"," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",10.526,45,"(m) I=0.010 to 0.10","E1a","Reliable","B28","Thermodynamic quantities are derived from the results"," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",10.384,50,"(m) I=0.010 to 0.10","E1a","Reliable","B28","Thermodynamic quantities are derived from the results"," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",10.98,30,"C=0.05","E3bg","Approximate","H8",," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",10.19,59.6,"C=0.05","E3bg","Approximate","H8",," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",11.11,25,"C=0.05","E3bg","Approximate","H57",," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",11.07,24.5,"C=0.02","E3dg","Approximate","A6",," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",11.11,25,"I=0.03","E3d","Approximate","G7",," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",11.22,25,"C=0.001 to 0.01","E3bg","Approximate","S39",," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",10.92,35,"C=0.001 to 0.01","E3bg","Approximate","S39",," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",11.38,15,"C=0.02, I=0.10 to 0.15","E2b, R4","Approximate","W46",," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",11.06,25,"C=0.02, I=0.10 to 0.15","E2b, R4","Approximate","W46",," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",10.76,35,"C=0.02, I=0.10 to 0.15","E2b, R4","Approximate","W46",," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",11.93,0,"I not given","E3dg","Uncertain","P10",," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin967","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",11.2,20,"No details","E3d","Uncertain","H6",," Other measurements: B135, C20, H16, U1","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin968","CC(=O)C(CN1CCCCC1)c1ccccc1","InChI=1S/C15H21NO/c1-13(17)15(14-8-4-2-5-9-14)12-16-10-6-3-7-11-16/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3","pKaH1",8.8,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"piperidine, N-(2-acetyl-2-phenyl)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin969","C=CCN1CCCCC1","InChI=1S/C8H15N/c1-2-6-9-7-4-3-5-8-9/h2H,1,3-8H2","pKaH1",9.63,27,"C=0.02","E3dg","Approximate","A6",,,"piperidine, 1-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin969","C=CCN1CCCCC1","InChI=1S/C8H15N/c1-2-6-9-7-4-3-5-8-9/h2H,1,3-8H2","pKaH1",9.65,25,"C=0.01","E3dg","Approximate","H4",,,"piperidine, 1-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin970","NCCN1CCCCC1","InChI=1S/C7H16N2/c8-4-7-9-5-2-1-3-6-9/h1-8H2","pKaH1",9.89,30,"See ref. G28","E3bg","Approximate","R12",,,"piperidine, 1-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin970","NCCN1CCCCC1","InChI=1S/C7H16N2/c8-4-7-9-5-2-1-3-6-9/h1-8H2","pKaH2",6.38,30,"See ref. G28","E3bg","Approximate","R12",,,"piperidine, 1-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin970","NCCN1CCCCC1","InChI=1S/C7H16N2/c8-4-7-9-5-2-1-3-6-9/h1-8H2","pKaH1",9.46,40,"See ref. G28","E3bg","Approximate","R12",,,"piperidine, 1-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin970","NCCN1CCCCC1","InChI=1S/C7H16N2/c8-4-7-9-5-2-1-3-6-9/h1-8H2","pKaH2",6.17,40,"See ref. G28","E3bg","Approximate","R12",,,"piperidine, 1-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin971","CC1CCCCN1CCCOCc1ccccc1","InChI=1S/C16H25NO/c1-15-8-5-6-11-17(15)12-7-13-18-14-16-9-3-2-4-10-16/h2-4,9-10,15H,5-8,11-14H2,1H3","pKaH1",9.58,25,"C=0.001","E3dg","Uncertain","K58",,,"piperidine, 1-(3-benzoxypropyl)-2-methyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin972","CC1CC(OCc2ccccc2)CC(C)(C)N1","InChI=1S/C15H23NO/c1-12-9-14(10-15(2,3)16-12)17-11-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3","pKaH1",9.54,25,"C=0.002","E3dg","Uncertain","K58",,,"piperidine, 4-benzoxy-2,2,6-trimethyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin973","O=C(Cc1ccccc1)C(CN1CCCCC1)c1ccccc1","InChI=1S/C21H25NO/c23-21(16-18-10-4-1-5-11-18)20(19-12-6-2-7-13-19)17-22-14-8-3-9-15-22/h1-2,4-7,10-13,20H,3,8-9,14-17H2","pKaH1",9.03,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"piperidine, N-(2-benzylcarbonyl-2-phenyl)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin974","CCCCN1CCCCC1","InChI=1S/C9H19N/c1-2-3-7-10-8-5-4-6-9-10/h2-9H2,1H3","pKaH1",10.47,23,"I=0.01","E3ah","Approximate","H16",,,"piperidine, 1-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin974","CCCCN1CCCCC1","InChI=1S/C9H19N/c1-2-3-7-10-8-5-4-6-9-10/h2-9H2,1H3","pKaH1",10.43,26,"C=0.02","E3dg","Approximate","A6",,,"piperidine, 1-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin975","CCCCN1CCCCC1C","InChI=1S/C10H21N/c1-3-4-8-11-9-6-5-7-10(11)2/h10H,3-9H2,1-2H3","pKaH1",10.7,26,"I=0.002","E3ah","Approximate","H16",,,"piperidine, 1-n-butyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin976","N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1","InChI=1S/C21H24N2/c22-18-21(19-10-4-1-5-11-19,20-12-6-2-7-13-20)14-17-23-15-8-3-9-16-23/h1-2,4-7,10-13H,3,8-9,14-17H2","pKaH1",8.02,25,"I=0.013","E3bg","Approximate","B41",,,"piperidine, 1-(3-cyano-3,3-diphenyl)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin977","N#CCN1CCCCC1","InChI=1S/C7H12N2/c8-4-7-9-5-2-1-3-6-9/h1-3,5-7H2","pKaH1",4.55,25,"C=0.01","E3bg","Approximate","S75",,,"piperidine, 1-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin977","N#CCN1CCCCC1","InChI=1S/C7H12N2/c8-4-7-9-5-2-1-3-6-9/h1-3,5-7H2","pKaH1",4.5,,"No details given",,"Uncertain","M26",,,"piperidine, 1-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin978","CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1","InChI=1S/C22H26N2/c1-19(24-15-9-4-10-16-24)17-22(18-23,20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-3,5-8,11-14,19H,4,9-10,15-17H2,1H3","pKaH1",7.68,25,"I=0.013","E3bg","Approximate","B41",,,"piperidine, 1-(3-cyano-1-methyl-3,3-diphenyl)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin978","CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1","InChI=1S/C22H26N2/c1-19(24-15-9-4-10-16-24)17-22(18-23,20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-3,5-8,11-14,19H,4,9-10,15-17H2,1H3","pKaH1",8.93,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"piperidine, 1-(3-cyano-1-methyl-3,3-diphenyl)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin979","CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1","InChI=1S/C22H26N2/c1-19(17-24-15-9-4-10-16-24)22(18-23,20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-3,5-8,11-14,19H,4,9-10,15-17H2,1H3","pKaH1",7.49,25,"I=0.013","E3bg","Approximate","B41",,,"piperidine, 1-(3-cyano-2-methyl-3,3-diphenyl)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin979","CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1","InChI=1S/C22H26N2/c1-19(17-24-15-9-4-10-16-24)22(18-23,20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-3,5-8,11-14,19H,4,9-10,15-17H2,1H3","pKaH1",8.83,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"piperidine, 1-(3-cyano-2-methyl-3,3-diphenyl)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin980","CC(C)(C#N)N1CCCCC1","InChI=1S/C9H16N2/c1-9(2,8-10)11-6-4-3-5-7-11/h3-7H2,1-2H3","pKaH1",9.22,25,"C=0.01","E3bg","Approximate","S75",,,"piperidine, 1-(1-cyano-1-methyl)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin980","CC(C)(C#N)N1CCCCC1","InChI=1S/C9H16N2/c1-9(2,8-10)11-6-4-3-5-7-11/h3-7H2,1-2H3","pKaH1",9.2,,"No details given",,"Uncertain","M26",,,"piperidine, 1-(1-cyano-1-methyl)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin981","O=C(Nc1ccccc1)Nc1ccc(CC(CN2CCCCC2)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1","InChI=1S/C34H37N5O2/c40-33(35-29-10-4-1-5-11-29)37-31-18-14-26(15-19-31)24-28(25-39-22-8-3-9-23-39)27-16-20-32(21-17-27)38-34(41)36-30-12-6-2-7-13-30/h1-2,4-7,10-21,28H,3,8-9,22-25H2,(H2,35,37,40)(H2,36,38,41)","pKaH1",7.99,25,"C=10-4","E3dg","Uncertain","K58",,,"piperidine, 1-(2,3-(dicarbanilido)propyl)-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin982","C[C@@H]1CCCCN1C","InChI=1S/C7H15N/c1-7-5-3-4-6-8(7)2/h7H,3-6H2,1-2H3/t7-/m1/s1","pKaH1",10.22,25,"C=0.02","E3dg","Approximate","A6",,,"piperidine, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin983","C[C@@H]1CCC[C@H](C)N1","InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+","pKaH1",10.92,30,"C=0.05","E3bg","Approximate","H8",,,"piperidine, cis-2,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin983","C[C@@H]1CCC[C@H](C)N1","InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+","pKaH1",10.1,59.6,"C=0.05","E3bg","Approximate","H8",,,"piperidine, cis-2,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin983","C[C@@H]1CCC[C@H](C)N1","InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+","pKaH1",11.07,25,"C=0.05","E3bg","Approximate","H57",,,"piperidine, cis-2,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin983","C[C@@H]1CCC[C@H](C)N1","InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+","pKaH1",10.83,22,"C=0.005, I=0.005","E3dg","Approximate","P57",,,"piperidine, cis-2,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH","22+2", +"perrin983","C[C@@H]1CCC[C@H](C)N1","InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+","pKaH1",10.92,20,"No details",,"Uncertain","H6",,,"piperidine, cis-2,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH","20+1", +"perrin984","CN(C)CCN1CCCCC1","InChI=1S/C9H20N2/c1-10(2)8-9-11-6-4-3-5-7-11/h3-9H2,1-2H3","pKaH1",9.403,25,"C~0.03, I=0.04 to 0.2","E3bg, R4","Approximate","F36",,,"piperidine, 1-(2-dimethylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin984","CN(C)CCN1CCCCC1","InChI=1S/C9H20N2/c1-10(2)8-9-11-6-4-3-5-7-11/h3-9H2,1-2H3","pKaH2",5.975,25,"C~0.03, I=0.04 to 0.2","E3bg, R4","Approximate","F36",,,"piperidine, 1-(2-dimethylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin985","CC(C(=O)C(c1ccccc1)c1ccccc1)N1CCCCC1","InChI=1S/C21H25NO/c1-17(22-15-9-4-10-16-22)21(23)20(18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-3,5-8,11-14,17,20H,4,9-10,15-16H2,1H3","pKaH1",9.45,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"piperidine, 1-(2-diphenylmethylcarbonyl)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin986","c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1","InChI=1S/C20H25N/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2","pKaH1",8.91,25,"I=0.013","E3bg","Approximate","B41",,,"piperidine, 1-(3,3-diphenyl)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin987","CCN1CCCCC1","InChI=1S/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3","pKaH1",10.45,23,"I=0.01","E3ah","Approximate","H16",,,"piperidine, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin988","CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1","InChI=1S/C23H29NO/c1-2-22(25)23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)16-19-24-17-10-5-11-18-24/h3-4,6-9,12-15H,2,5,10-11,16-19H2,1H3","pKaH1",8.81,25,"I=0.013","E3bg","Approximate","B41",,,"piperidine, 1-(3-ethylcarbonyl-3,3-diphenyl)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin989","CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1","InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3","pKaH1",8.53,25,"I=0.013","E3bg","Approximate","B41",,,"piperidine, 1-(3-ethylcarbonyl-1-methyl-3,3-diphenyl)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin989","CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1","InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3","pKaH1",10.35,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"piperidine, 1-(3-ethylcarbonyl-1-methyl-3,3-diphenyl)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin990","CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN1CCCCC1","InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)20(2)19-25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3","pKaH1",9.4,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"piperidine, 1-(3-ethylcarbonyl-2-methyl-3,3-diphenyl)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin991","CCC1CCCNC1O","InChI=1S/C7H15NO/c1-2-6-4-3-5-8-7(6)9/h6-9H,2-5H2,1H3","pKaH1",9.09,25,"I=0.005","E3ah","Approximate","H16",,,"piperidine, 3-ethyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin992","CCN1CCCCC1C","InChI=1S/C8H17N/c1-3-9-7-5-4-6-8(9)2/h8H,3-7H2,1-2H3","pKaH1",10.66,25,"I=0.01","E3ah","Approximate","H16",,,"piperidine, 1-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin992","CCN1CCCCC1C","InChI=1S/C8H17N/c1-3-9-7-5-4-6-8(9)2/h8H,3-7H2,1-2H3","pKaH1",10.66,25,"C=0.02","E3dg","Approximate","A6",,,"piperidine, 1-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin993","C[C@@H]1CCC[C@H](C)N1CC(C)(C)O","InChI=1S/C11H23NO/c1-9-6-5-7-10(2)12(9)8-11(3,4)13/h9-10,13H,5-8H2,1-4H3/t9-,10+","pKaH1",10.5,22,"C=0.005, I=0.005","E3dg","Approximate","P57",,,"piperidine, 1-(2-hydroxy-2-methyl)propyl-cis-2,6-dimethyl-","['manual_no_smiles']",1,,"perrin",,"AH","22+2", +"perrin994","OC(CN1CCCCC1)CN1CCCCC1","InChI=1S/C13H26N2O/c16-13(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h13,16H,1-12H2","pKaH1",9.48,25,"C=0.005","E3bg","Approximate","G8",,,"piperidine, 1-(2-hydroxy-3-piperidino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin994","OC(CN1CCCCC1)CN1CCCCC1","InChI=1S/C13H26N2O/c16-13(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h13,16H,1-12H2","pKaH2",7.47,25,"C=0.005","E3bg","Approximate","G8",,,"piperidine, 1-(2-hydroxy-3-piperidino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin995","CN1CCCCC1","InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3","pKaH1",10.07,30,"C=0.05","E3bg","Approximate","H8",,,"piperidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin995","CN1CCCCC1","InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3","pKaH1",9.42,59.6,"C=0.05","E3bg","Approximate","H8",,,"piperidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin995","CN1CCCCC1","InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3","pKaH1",10.08,25,"C=0.001 to 0.01","E3bg","Approximate","S39",,,"piperidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin995","CN1CCCCC1","InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3","pKaH1",10.19,25,"C=0.001 to 0.01","E3bg","Approximate","H8",,,"piperidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin996","CC1CCCCN1","InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3","pKaH1",10.92,30,"C=0.05","E3bg","Approximate","H8",,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin996","CC1CCCCN1","InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3","pKaH1",10.09,59.6,"C=0.05","E3bg","Approximate","H8",,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin996","CC1CCCCN1","InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3","pKaH1",11.02,23.2,"I=0.01","E3ah","Approximate","H16",,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin996","CC1CCCCN1","InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3","pKaH1",11.08,25,"C=0.05","E3bg","Approximate","H57",,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin996","CC1CCCCN1","InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3","pKaH1",10.95,25,"C=0.02","E3dg","Approximate","A6",,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin996","CC1CCCCN1","InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3","pKaH1",11.15,20.1,"No details",,"Uncertain","H6",,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin997","C[C@H]1CCCNC1","InChI=1S/C6H13N/c1-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3/t6-/m0/s1","pKaH1",11.07,25,"C=0.05","E3bg","Approximate","H57",,,"piperidine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin998","CN1CCC(c2ccccc2)(c2ccccc2)CC1","InChI=1S/C18H21N/c1-19-14-12-18(13-15-19,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3","pKaH1",8.65,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"piperidine, 1-methyl-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin999","CC(CC(c1ccccc1)c1ccccc1)N1CCCCC1","InChI=1S/C21H27N/c1-18(22-15-9-4-10-16-22)17-21(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14,18,21H,4,9-10,15-17H2,1H3","pKaH1",8.75,25,"I=0.013","E3bg","Approximate","B41",,,"piperidine, 1-(1-methyl-3,3-diphenyl)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1000","CC(C=C(c1cccs1)c1cccs1)N1CCCCC1","InChI=1S/C17H21NS2/c1-14(18-9-3-2-4-10-18)13-15(16-7-5-11-19-16)17-8-6-12-20-17/h5-8,11-14H,2-4,9-10H2,1H3","pKaH1",8.41,25,"I=0.013","E3bg","Approximate","B42",,,"piperidine, 1-(1-methyl-3,3-dithienyl)prop-2-enyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1001","CC(C=C(c1cccs1)c1cccs1)N1CCCCC1C","InChI=1S/C18H23NS2/c1-14-7-3-4-10-19(14)15(2)13-16(17-8-5-11-20-17)18-9-6-12-21-18/h5-6,8-9,11-15H,3-4,7,10H2,1-2H3","pKaH1",7.41,25,"I=0.013","E3bg","Approximate","B42",,,"piperidine, 2-methyl-1-(1-methyl-3,3-dithienyl)prop-2-enyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1002","CC1CCCN(C(C)C=C(c2cccs2)c2cccs2)C1","InChI=1S/C18H23NS2/c1-14-6-3-9-19(13-14)15(2)12-16(17-7-4-10-20-17)18-8-5-11-21-18/h4-5,7-8,10-12,14-15H,3,6,9,13H2,1-2H3","pKaH1",8.23,25,"I=0.013","E3bg","Approximate","B42",,,"piperidine, 3-methyl-1-(1-methyl-3,3-dithienyl)prop-2-enyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1003","CC1CCN(C(C)C=C(c2cccs2)c2cccs2)CC1","InChI=1S/C18H23NS2/c1-14-7-9-19(10-8-14)15(2)13-16(17-5-3-11-20-17)18-6-4-12-21-18/h3-6,11-15H,7-10H2,1-2H3","pKaH1",8.15,25,"I=0.013","E3bg","Approximate","B42",,,"piperidine, 4-methyl-1-(1-methyl-3,3-dithienyl)prop-2-enyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1004","CCC(C)N1CCC(c2ccccc2)(c2ccccc2)CC1","InChI=1S/C21H27N/c1-3-18(2)22-16-14-21(15-17-22,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18H,3,14-17H2,1-2H3","pKaH1",9.67,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"piperidine, 1-(1-methylpropyl)-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1005","CN1C(C)(C)CCCC1(C)C","InChI=1S/C10H21N/c1-9(2)7-6-8-10(3,4)11(9)5/h6-8H2,1-5H3","pKaH1",11.19,30,"C=0.05","E3bg","Approximate","H8",,,"piperidine, 1,2,2,6,6-pentamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1005","CN1C(C)(C)CCCC1(C)C","InChI=1S/C10H21N/c1-9(2)7-6-8-10(3,4)11(9)5/h6-8H2,1-5H3","pKaH1",10.57,59.6,"C=0.05","E3bg","Approximate","H8",,,"piperidine, 1,2,2,6,6-pentamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1006","C1CCN(CCN2CCCCC2)CC1","InChI=1S/C12H24N2/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H2","pKaH1",9.47,25,"C=0.005","E3bg","Approximate","G8",,,"piperidine, 1-(2-piperidino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1006","C1CCN(CCN2CCCCC2)CC1","InChI=1S/C12H24N2/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H2","pKaH2",6.25,25,"C=0.005","E3bg","Approximate","G8",,,"piperidine, 1-(2-piperidino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1007","C1CCN(CCCN2CCCCC2)CC1","InChI=1S/C13H26N2/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h1-13H2","pKaH1",9.95,25,"C=0.005","E3bg","Approximate","G8",,,"piperidine, 1-(3-piperidino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1007","C1CCN(CCCN2CCCCC2)CC1","InChI=1S/C13H26N2/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h1-13H2","pKaH2",7.9,25,"C=0.005","E3bg","Approximate","G8",,,"piperidine, 1-(3-piperidino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1008","C1CCC(C2CCCCN2)NC1","InChI=1S/C10H20N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h9-12H,1-8H2","pKaH1",10.16,,"C=0.01, I=0.1 (KCl), ""mixed"" constants","E","Approximate","B40",,,"piperidine, 2-(2-piperidyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1008","C1CCC(C2CCCCN2)NC1","InChI=1S/C10H20N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h9-12H,1-8H2","pKaH2","~7",,"C=0.01, I=0.1 (KCl), ""mixed"" constants","E","Uncertain","B40",,,"piperidine, 2-(2-piperidyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1009","CCCN1CCCCC1","InChI=1S/C8H17N/c1-2-6-9-7-4-3-5-8-9/h2-8H2,1H3","pKaH1",10.41,26.5,"C=0.02","E3bg","Approximate","A6",,,"piperidine, 1-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1010","CCCC1CCCCN1","InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3","pKb",3.1,"not_stated","C=0.01 to 0.05","O2","Uncertain","K47",,,"piperidine, 2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin1011","c1cncc([C@@H]2CCCCN2)c1","InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1","pKaH1","~11",29.5,"I<=0.03","O5","Uncertain","L49",,,"piperidine, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","29.5+1.5", +"perrin1011","c1cncc([C@@H]2CCCCN2)c1","InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1","pKaH2",3.21,29.5,"I<=0.03","O5","Approximate","L49",,,"piperidine, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","29.5+1.5", +"perrin1012","CC1CCN(C)C(C)(C)C1","InChI=1S/C9H19N/c1-8-5-6-10(4)9(2,3)7-8/h8H,5-7H2,1-4H3","pKaH1",10.18,30,"C=0.05","E3bg","Approximate","H8",,,"piperidine, 1,2,2,4-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1013","CC1CCCC(C)(C)N1C","InChI=1S/C9H19N/c1-8-6-5-7-9(2,3)10(8)4/h8H,5-7H2,1-4H3","pKaH1",10.7,30,"C=0.05","E3bg","Approximate","H8",,,"piperidine, 1,2,2,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1014","CC1(C)CCCC(C)(C)N1","InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3","pKaH1",11.18,30,"C=0.05","E3bg","Approximate","H8",,,"piperidine, 2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1014","CC1(C)CCCC(C)(C)N1","InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3","pKaH1",10.48,59.6,"C=0.05","E3bg","Approximate","H8",,,"piperidine, 2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1014","CC1(C)CCCC(C)(C)N1","InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3","pKaH1",10.45,59.6,"C=0.05","E3bg","Approximate","H8",,,"piperidine, 2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1014","CC1(C)CCCC(C)(C)N1","InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3","pKaH1",11.07,25,"C=0.01","E3dg","Approximate","H4",,,"piperidine, 2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1015","C[C@@H]1CCC[C@H](C)N1C","InChI=1S/C8H17N/c1-7-5-4-6-8(2)9(7)3/h7-8H,4-6H2,1-3H3/t7-,8+","pKaH1",10.15,30,"C=0.05","E3bg","Approximate","H8",,,"piperidine, cis-1,2,6-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1016","CC1CCNC(C)(C)C1","InChI=1S/C8H17N/c1-7-4-5-9-8(2,3)6-7/h7,9H,4-6H2,1-3H3","pKaH1",11.04,30,"C=0.05","E3bg","Approximate","H8",,,"piperidine, 2,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1016","CC1CCNC(C)(C)C1","InChI=1S/C8H17N/c1-7-4-5-9-8(2,3)6-7/h7,9H,4-6H2,1-3H3","pKaH1",10.26,59.6,"C=0.05","E3bg","Approximate","H8",,,"piperidine, 2,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1017","CC1CCCC(C)(C)N1","InChI=1S/C8H17N/c1-7-5-4-6-8(2,3)9-7/h7,9H,4-6H2,1-3H3","pKaH1",11.21,30,"C=0.05","E3bg","Approximate","H8",,,"piperidine, 2,2,6-trimethyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1017","CC1CCCC(C)(C)N1","InChI=1S/C8H17N/c1-7-5-4-6-8(2,3)9-7/h7,9H,4-6H2,1-3H3","pKaH1",10.35,59.6,"C=0.05","E3bg","Approximate","H8",,,"piperidine, 2,2,6-trimethyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1018","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.25,18,"C=0.05","E3bg","Approximate","B103",,,"Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1018","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.21,25,"C=0.005","E3bg","Approximate","G9",,,"Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1018","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.32,20,"I=0.15, concentration constant","E3bg","Approximate","H40",,,"Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1018","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.34,18,"C=0.004 to 0.5","E3dh, R4","Approximate","K53",,,"Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1018","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.19,20,"C=0.017","E3bg","Approximate","A39",,,"Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1018","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.17,22,"C=0.005, I=0.005","E3dg","Approximate","P57",,,"Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+2", +"perrin1018","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.29,20,"C=6x10-5 to 4x10-4, I=0.028","O5","Approximate","H61",,,"Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","20+2", +"perrin1018","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.25,25,"C=0.005 and 0.1","E3dg","Approximate","L50",,,"Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1018","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.18,25,"C=0.005 and 0.1","E3bg","Approximate","M62",,,"Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1018","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.25,25,"C=0.005 and 0.1","E3bg","Approximate","B16",,,"Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1018","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.16,25.3,"I=0.01","O5","Approximate","H45",,,"Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1018","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.22,25,"I<0.015, C<10-3","O5","Approximate","A63",,,"Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1018","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.23,24,"C=0.04","E3bg","Approximate","J3",,,"Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","24+1", +"perrin1018","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.17,20,"C=0.04","E3bg","Approximate","C38",,,"Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1018","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.17,25,"C=10-4, 0.05M acetate buffers","O5","Approximate","B130",,,"Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+1", +"perrin1018","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.44,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1018","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.28,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1018","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.11,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1018","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.22,24.3,"I=0.02","O5","Approximate","P37",,,"Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1019","CC(=O)Nc1ccccn1","InChI=1S/C7H8N2O/c1-6(10)9-7-4-2-3-5-8-7/h2-5H,1H3,(H,8,9,10)","pKaH1",4.09,"not_stated","C=0.03","E","Uncertain","J19",,,"pyridine, 2-acetamido-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1020","CC(=O)Nc1cccnc1","InChI=1S/C7H8N2O/c1-6(10)9-7-3-2-4-8-5-7/h2-5H,1H3,(H,9,10)","pKaH1",4.37,24,"C=0.04","E3bg","Approximate","J3",,,"pyridine, 3-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1", +"perrin1020","CC(=O)Nc1cccnc1","InChI=1S/C7H8N2O/c1-6(10)9-7-3-2-4-8-5-7/h2-5H,1H3,(H,9,10)","pKaH1",4.46,"not_stated","C=0.02","E","Uncertain","J19",,,"pyridine, 3-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1021","CC(=O)Nc1ccncc1","InChI=1S/C7H8N2O/c1-6(10)9-7-2-4-8-5-3-7/h2-5H,1H3,(H,8,9,10)","pKaH1",5.87,"not_stated","C=0.02","E","Uncertain","J19",,,"pyridine, 4-acetamido-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1022","CC(=O)c1cccnc1","InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3","pKaH1",3.18,25,"I=0.01","E3ah","Approximate","H16",,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1023","CC(=O)N=c1ccccn1C","InChI=1S/C8H10N2O/c1-7(11)9-8-5-3-4-6-10(8)2/h3-6H,1-2H3","pKaH1",7.12,"not_stated","C=0.01","E","Uncertain","J19",,,"pyridine, 2-acetylimino-1,2-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1024","CC(=O)N=c1ccn(C)cc1","InChI=1S/C8H10N2O/c1-7(11)9-8-3-5-10(2)6-4-8/h3-6H,1-2H3","pKaH1",11.03,"c","C=0.02","E","Uncertain","J19",,,"pyridine, 4-acetylimino-1,4-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1025","Nc1ccccn1","InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)","pKaH1",6.82,20,"C=0.017","E3bg","Approximate","A39",,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1025","Nc1ccccn1","InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)","pKaH1",6.71,25,"C=0.017","E, g",,"J16",,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1025","Nc1ccccn1","InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)","pKaH1",6.55,35,"C=0.017","E, g",,"J16",,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1025","Nc1ccccn1","InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)","pKaH1",6.4,45,"C=0.017","E, g",,"J16",,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1025","Nc1ccccn1","InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)","pKaH1",7.14,5.4,"C=0.02","E3bg","Approximate","E23",,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1025","Nc1ccccn1","InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)","pKaH1",6.51,35,"C=0.02","E3bg","Approximate","E23",,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1025","Nc1ccccn1","InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)","pKaH2",-7.6,,"In aq. H2SO4 solutions","O6","Uncertain","B48",,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin1026","Nc1cccnc1","InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2","pKaH1",5.94,20,"C=0.017","E3bg","Approximate","A39",," Other measurement: F7","pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1026","Nc1cccnc1","InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2","pKaH1",6.03,24,"C=0.04","E3bg","Approximate","J3",," Other measurement: F7","pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","24+1", +"perrin1026","Nc1cccnc1","InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2","pKaH2",-1.3,24,"C=5x10-5, in aq. H2SO4 solutions","O6","Uncertain","J3",," Other measurement: F7","pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","24+1","H2SO4" +"perrin1026","Nc1cccnc1","InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2","pKaH1",6.03,25,"C=5x10-5, in aq. H2SO4 solutions","E, g",,"J16",," Other measurement: F7","pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin1026","Nc1cccnc1","InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2","pKaH1",5.91,35,"C=5x10-5, in aq. H2SO4 solutions","E, g",,"J16",," Other measurement: F7","pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin1026","Nc1cccnc1","InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2","pKaH1",5.78,45,"C=5x10-5, in aq. H2SO4 solutions","E, g",,"J16",," Other measurement: F7","pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin1026","Nc1cccnc1","InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2","pKaH1",6.37,5.4,"C=0.02","E3bg","Approximate","E23","Thermodynamic quantities are derived from the results"," Other measurement: F7","pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1026","Nc1cccnc1","InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2","pKaH1",5.91,35,"C=0.02","E3bg","Approximate","E23","Thermodynamic quantities are derived from the results"," Other measurement: F7","pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1026","Nc1cccnc1","InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2","pKaH1",6,20,"C=0.05","E3bg","Approximate","A22",," Other measurement: F7","pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1026","Nc1cccnc1","InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2","pKaH2",-1.5,20,"C=10-4, in aq. H2SO4 solutions","O6","Uncertain","A22",," Other measurement: F7","pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin1027","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH1",9.8731,0,"(m), I=0.006 to 0.1","E1ch, R4","Reliable","B29","Thermodynamic quantities are derived from the results"," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1027","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH1",9.7043,5,"(m), I=0.006 to 0.1","E1ch, R4","Reliable","B29","Thermodynamic quantities are derived from the results"," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1027","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH1",9.5486,10,"(m), I=0.006 to 0.1","E1ch, R4","Reliable","B29","Thermodynamic quantities are derived from the results"," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1027","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH1",9.3979,15,"(m), I=0.006 to 0.1","E1ch, R4","Reliable","B29","Thermodynamic quantities are derived from the results"," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1027","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH1",9.2524,20,"(m), I=0.006 to 0.1","E1ch, R4","Reliable","B29","Thermodynamic quantities are derived from the results"," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1027","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH1",9.1141,25,"(m), I=0.006 to 0.1","E1ch, R4","Reliable","B29","Thermodynamic quantities are derived from the results"," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1027","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH1",8.9783,30,"(m), I=0.006 to 0.1","E1ch, R4","Reliable","B29","Thermodynamic quantities are derived from the results"," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1027","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH1",8.8455,35,"(m), I=0.006 to 0.1","E1ch, R4","Reliable","B29","Thermodynamic quantities are derived from the results"," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1027","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH1",8.717,40,"(m), I=0.006 to 0.1","E1ch, R4","Reliable","B29","Thermodynamic quantities are derived from the results"," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1027","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH1",8.5941,45,"(m), I=0.006 to 0.1","E1ch, R4","Reliable","B29","Thermodynamic quantities are derived from the results"," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1027","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH1",8.4768,50,"(m), I=0.006 to 0.1","E1ch, R4","Reliable","B29","Thermodynamic quantities are derived from the results"," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1027","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH2",-6.55,,"(m), I=0.006 to 0.1","O6","Uncertain","H50",," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1027","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH1",9.13,20,"(m), I=0.006 to 0.1","E3bg","Approximate","A39",," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1027","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH1",9.71,5.4,"(m), I=0.006 to 0.1","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results"," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1027","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH1",9.29,20,"(m), I=0.006 to 0.1","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results"," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1027","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH1",8.89,35,"(m), I=0.006 to 0.1","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results"," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1027","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH1",9.18,25,"(m), I=0.006 to 0.1","E, g",,"J16",," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1027","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH1",8.93,35,"(m), I=0.006 to 0.1","E, g",,"J16",," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1027","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH1",8.67,45,"(m), I=0.006 to 0.1","E, g",,"J16",," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1027","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH1",9.7,5.4,"(m), I=0.006 to 0.1","E3bg","Approximate","E23","Thermodynamic quantities are derived from the results"," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1027","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH1",8.89,35,"(m), I=0.006 to 0.1","E3bg","Approximate","E23","Thermodynamic quantities are derived from the results"," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1028","Nc1ccncc1Br","InChI=1S/C5H5BrN2/c6-4-3-8-2-1-5(4)7/h1-3H,(H2,7,8)","pKaH1",7.34,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-amino-3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1028","Nc1ccncc1Br","InChI=1S/C5H5BrN2/c6-4-3-8-2-1-5(4)7/h1-3H,(H2,7,8)","pKaH1",7.05,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-amino-3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1028","Nc1ccncc1Br","InChI=1S/C5H5BrN2/c6-4-3-8-2-1-5(4)7/h1-3H,(H2,7,8)","pKaH1",6.76,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-amino-3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1029","Nc1ncccc1C(=O)O","InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)","pKb",11.6,,,,,"C5",,,"pyridine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin1029","Nc1ncccc1C(=O)O","InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)","pKa1",6.58,,,,,"C5",,,"pyridine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1030","Nc1cccnc1C(=O)O","InChI=1S/C6H6N2O2/c7-4-2-1-3-8-5(4)6(9)10/h1-3H,7H2,(H,9,10)","pKb",12.67,,,,,"C5",,,"pyridine, 3-amino-2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin1030","Nc1cccnc1C(=O)O","InChI=1S/C6H6N2O2/c7-4-2-1-3-8-5(4)6(9)10/h1-3H,7H2,(H,9,10)","pKa1",7.18,,,,,"C5",,,"pyridine, 3-amino-2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1031","Nc1ccc(Cl)cn1","InChI=1S/C5H5ClN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)","pKaH1",4.83,"not_stated","C=0.014","E3bg","Uncertain","F7",,,"pyridine, 2-amino-5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1032","CC1=CCN(N)C(C)=C1","InChI=1S/C7H12N2/c1-6-3-4-9(8)7(2)5-6/h3,5H,4,8H2,1-2H3","pKaH1",7.84,"not_stated","C=0.014","E3bg","Uncertain","F7",,,"pyridine, 1-amino-4,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1033","Cc1cncc(C)c1N","InChI=1S/C7H10N2/c1-5-3-9-4-6(2)7(5)8/h3-4H,1-2H3,(H2,8,9)","pKaH1",9.95,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-amino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1033","Cc1cncc(C)c1N","InChI=1S/C7H10N2/c1-5-3-9-4-6(2)7(5)8/h3-4H,1-2H3,(H2,8,9)","pKaH1",9.53,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-amino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1033","Cc1cncc(C)c1N","InChI=1S/C7H10N2/c1-5-3-9-4-6(2)7(5)8/h3-4H,1-2H3,(H2,8,9)","pKaH1",9.16,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-amino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1034","NCCc1ccccn1","InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2","pKaH1",10.03,10,"C=0.003, I=0.015, ""mixed"" constants","E3bg","Approximate","G28","Thermodynamic quantities are derived from the results",,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1034","NCCc1ccccn1","InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2","pKaH2",3.94,10,"C=0.003, I=0.015, ""mixed"" constants","E3bg","Approximate","G28","Thermodynamic quantities are derived from the results",,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1034","NCCc1ccccn1","InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2","pKaH1",9.75,20,"C=0.003, I=0.015, ""mixed"" constants","E3bg","Approximate","G28","Thermodynamic quantities are derived from the results",,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1034","NCCc1ccccn1","InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2","pKaH2",3.78,20,"C=0.003, I=0.015, ""mixed"" constants","E3bg","Approximate","G28","Thermodynamic quantities are derived from the results",,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1034","NCCc1ccccn1","InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2","pKaH1",9.52,30,"C=0.003, I=0.015, ""mixed"" constants","E3bg","Approximate","G28","Thermodynamic quantities are derived from the results",,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1034","NCCc1ccccn1","InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2","pKaH2",3.84,30,"C=0.003, I=0.015, ""mixed"" constants","E3bg","Approximate","G28","Thermodynamic quantities are derived from the results",,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1034","NCCc1ccccn1","InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2","pKaH1",9.17,40,"C=0.003, I=0.015, ""mixed"" constants","E3bg","Approximate","G28","Thermodynamic quantities are derived from the results",,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1034","NCCc1ccccn1","InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2","pKaH2",3.61,40,"C=0.003, I=0.015, ""mixed"" constants","E3bg","Approximate","G28","Thermodynamic quantities are derived from the results",,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1034","NCCc1ccccn1","InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2","pKaH1",9.52,25,"C=0.003, I=0.015, ""mixed"" constants","E3bg","Approximate","H55",,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1034","NCCc1ccccn1","InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2","pKaH2",3.8,25,"C=0.003, I=0.015, ""mixed"" constants","E3bg","Approximate","H55",,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1035","CCc1cnccc1N","InChI=1S/C7H10N2/c1-2-6-5-9-4-3-7(6)8/h3-5H,2H2,1H3,(H2,8,9)","pKaH1",9.94,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1035","CCc1cnccc1N","InChI=1S/C7H10N2/c1-2-6-5-9-4-3-7(6)8/h3-5H,2H2,1H3,(H2,8,9)","pKaH1",9.49,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1035","CCc1cnccc1N","InChI=1S/C7H10N2/c1-2-6-5-9-4-3-7(6)8/h3-5H,2H2,1H3,(H2,8,9)","pKaH1",9.12,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1036","CC(C)c1cnccc1N","InChI=1S/C8H12N2/c1-6(2)7-5-10-4-3-8(7)9/h3-6H,1-2H3,(H2,9,10)","pKaH1",9.98,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-amino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1036","CC(C)c1cnccc1N","InChI=1S/C8H12N2/c1-6(2)7-5-10-4-3-8(7)9/h3-6H,1-2H3,(H2,9,10)","pKaH1",9.59,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-amino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1036","CC(C)c1cnccc1N","InChI=1S/C8H12N2/c1-6(2)7-5-10-4-3-8(7)9/h3-6H,1-2H3,(H2,9,10)","pKaH1",9.13,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-amino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1037","NCc1ccccn1","InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2","pKaH1",9.09,10,"No details of temp. or concn","E3bg",,"G28",,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1037","NCc1ccccn1","InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2","pKaH1",8.78,20,"No details of temp. or concn","E3bg",,"G28",,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1037","NCc1ccccn1","InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2","pKaH1",8.51,30,"No details of temp. or concn","E3bg","Approximate","G28",,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1037","NCc1ccccn1","InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2","pKaH2",3.1,30,"No details of temp. or concn","E3bg","Uncertain","G28",,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","30 (assumed)", +"perrin1037","NCc1ccccn1","InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2","pKaH1",8.34,40,"No details of temp. or concn","E3bg","Approximate","G28",,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1037","NCc1ccccn1","InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2","pKaH2",2.8,40,"No details of temp. or concn","E3bg","Uncertain","G28",,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","40 (assumed)", +"perrin1037","NCc1ccccn1","InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2","pKaH1",8.62,25,"C=0.003, I=0.015, ""mixed"" constant","E3bg","Approximate","H55","Thermodynamic quantities are derived from the results",,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1037","NCc1ccccn1","InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2","pKaH2",1.85,20,"c and I not stated","O5","Uncertain","H55","Thermodynamic quantities are derived from the results",,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1037","NCc1ccccn1","InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2","pKb",6,,"No details of temp. or concn","E, h","Uncertain","C53",,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"B",, +"perrin1038","Cc1cccnc1N","InChI=1S/C6H8N2/c1-5-3-2-4-8-6(5)7/h2-4H,1H3,(H2,7,8)","pKaH1",7.24,"not_stated","C=0.014","E3bg","Uncertain","F7",,,"pyridine, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1039","Cc1ccnc(N)c1","InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)","pKaH1",7.48,"not_stated","C=0.014","E3bg","Uncertain","F7",,,"pyridine, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1040","Cc1ccc(N)nc1","InChI=1S/C6H8N2/c1-5-2-3-6(7)8-4-5/h2-4H,1H3,(H2,7,8)","pKaH1",7.22,"not_stated","C=0.014","E3bg","Uncertain","F7",,,"pyridine, 2-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1041","Cc1cccc(N)n1","InChI=1S/C6H8N2/c1-5-3-2-4-6(7)8-5/h2-4H,1H3,(H2,7,8)","pKaH1",7.41,"not_stated","C=0.014","E3bg","Uncertain","F7",,,"pyridine, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1042","NCc1cccnc1","InChI=1S/C6H8N2/c7-4-6-2-1-3-8-5-6/h1-3,5H,4,7H2","pKb",5.96,,"No details of temp. or concn","E, h","Uncertain","C53",,,"pyridine, 3-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin1043","Cc1cnccc1N","InChI=1S/C6H8N2/c1-5-4-8-3-2-6(5)7/h2-4H,1H3,(H2,7,8)","pKaH1",9.88,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1043","Cc1cnccc1N","InChI=1S/C6H8N2/c1-5-4-8-3-2-6(5)7/h2-4H,1H3,(H2,7,8)","pKaH1",9.45,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1043","Cc1cnccc1N","InChI=1S/C6H8N2/c1-5-4-8-3-2-6(5)7/h2-4H,1H3,(H2,7,8)","pKaH1",9,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1044","Cc1ccc(CN)cn1","InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3","pKaH1",9.18,10,,"E3bg","Approximate","W14","Thermodynamic quantities are derived from the results",,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1044","Cc1ccc(CN)cn1","InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3","pKaH2",2.9,10,,"E3bg","Uncertain","W14","Thermodynamic quantities are derived from the results",,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1044","Cc1ccc(CN)cn1","InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3","pKaH1",8.83,20,,"E3bg","Approximate","W14","Thermodynamic quantities are derived from the results",,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1044","Cc1ccc(CN)cn1","InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3","pKaH2",2.9,20,,"E3bg","Uncertain","W14","Thermodynamic quantities are derived from the results",,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1044","Cc1ccc(CN)cn1","InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3","pKaH1",8.7,30,,"E3bg","Approximate","W14","Thermodynamic quantities are derived from the results",,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1044","Cc1ccc(CN)cn1","InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3","pKaH2",2.9,30,,"E3bg","Uncertain","W14","Thermodynamic quantities are derived from the results",,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1044","Cc1ccc(CN)cn1","InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3","pKaH1",8.48,40,,"E3bg","Approximate","W14","Thermodynamic quantities are derived from the results",,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1044","Cc1ccc(CN)cn1","InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3","pKaH2",2.9,40,,"E3bg","Uncertain","W14","Thermodynamic quantities are derived from the results",,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1045","Nc1ccc(-c2ccccn2)cc1","InChI=1S/C11H10N2/c12-10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-8H,12H2","pKaH1",5.7,"not_stated","C=5x10-5, in phosphate buffers, up to 2% ethanol","O5","Uncertain","K5",,,"pyridine, 2-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"2% ethanol" +"perrin1045","Nc1ccc(-c2ccccn2)cc1","InChI=1S/C11H10N2/c12-10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-8H,12H2","pKaH2",2.47,"not_stated","C=5x10-5, in phosphate buffers, up to 2% ethanol","O5","Uncertain","K5",,,"pyridine, 2-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"2% ethanol" +"perrin1046","Nc1ccc(-c2ccncc2)cc1","InChI=1S/C11H10N2/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-8H,12H2","pKaH1",6.26,"not_stated","C=3x10-5, in phosphate buffers, up to 2% ethanol","O5","Uncertain","K5",,,"pyridine, 4-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"2% ethanol" +"perrin1046","Nc1ccc(-c2ccncc2)cc1","InChI=1S/C11H10N2/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-8H,12H2","pKaH2",2.75,"not_stated","C=3x10-5, in phosphate buffers, up to 2% ethanol","O5","Uncertain","K5",,,"pyridine, 4-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"2% ethanol" +"perrin1047","Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1","InChI=1S/C11H12N4O2S/c12-8-1-4-10(5-2-8)18(16,17)15-9-3-6-11(13)14-7-9/h1-7,15H,12H2,(H2,13,14)","pKaH1",8.82,,,"E3bh","Uncertain","B47",,,"pyridine, 2-amino-5-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1047","Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1","InChI=1S/C11H12N4O2S/c12-8-1-4-10(5-2-8)18(16,17)15-9-3-6-11(13)14-7-9/h1-7,15H,12H2,(H2,13,14)","pKb1",9.8,,,"E3bh","Uncertain","B47",,,"pyridine, 2-amino-5-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1047","Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1","InChI=1S/C11H12N4O2S/c12-8-1-4-10(5-2-8)18(16,17)15-9-3-6-11(13)14-7-9/h1-7,15H,12H2,(H2,13,14)","pKb2",12.1,,,"E3bh","Uncertain","B47",,,"pyridine, 2-amino-5-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1048","Nc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1","InChI=1S/C11H12N4O2S/c12-8-1-4-10(5-2-8)18(16,17)15-11-6-3-9(13)7-14-11/h1-7H,12-13H2,(H,14,15)","pKaH1",8.47,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3bh","Uncertain","B47",,,"pyridine, 5-amino-2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1048","Nc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1","InChI=1S/C11H12N4O2S/c12-8-1-4-10(5-2-8)18(16,17)15-11-6-3-9(13)7-14-11/h1-7H,12-13H2,(H,14,15)","pKb1",11,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3bh","Uncertain","B47",,,"pyridine, 5-amino-2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1048","Nc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1","InChI=1S/C11H12N4O2S/c12-8-1-4-10(5-2-8)18(16,17)15-11-6-3-9(13)7-14-11/h1-7H,12-13H2,(H,14,15)","pKb2",12.52,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3bh","Uncertain","B47",,,"pyridine, 5-amino-2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1049","Cc1nc(C)c(C)c(N)c1C","InChI=1S/C9H14N2/c1-5-7(3)11-8(4)6(2)9(5)10/h1-4H3,(H2,10,11)","pKaH1",10.99,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-amino-2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1049","Cc1nc(C)c(C)c(N)c1C","InChI=1S/C9H14N2/c1-5-7(3)11-8(4)6(2)9(5)10/h1-4H3,(H2,10,11)","pKaH1",10.57,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-amino-2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1049","Cc1nc(C)c(C)c(N)c1C","InChI=1S/C9H14N2/c1-5-7(3)11-8(4)6(2)9(5)10/h1-4H3,(H2,10,11)","pKaH1",10.21,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-amino-2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1050","O=C(Nc1ccccn1)c1ccccc1","InChI=1S/C12H10N2O/c15-12(10-6-2-1-3-7-10)14-11-8-4-5-9-13-11/h1-9H,(H,13,14,15)","pKaH1",3.33,"not_stated","C=0.03","E","Uncertain","J19",,,"pyridine, 2-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1051","O=C(Nc1cccnc1)c1ccccc1","InChI=1S/C12H10N2O/c15-12(10-5-2-1-3-6-10)14-11-7-4-8-13-9-11/h1-9H,(H,14,15)","pKaH1",3.8,"not_stated","C=2x10-4","O","Uncertain","J19",,,"pyridine, 3-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1052","O=C(Nc1ccncc1)c1ccccc1","InChI=1S/C12H10N2O/c15-12(10-4-2-1-3-5-10)14-11-6-8-13-9-7-11/h1-9H,(H,13,14,15)","pKaH1",5.32,"not_stated","C=0.009","E","Uncertain","J19",,,"pyridine, 4-benzamido-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1053","Cn1ccc(=NC(=O)c2ccccc2)cc1","InChI=1S/C13H12N2O/c1-15-9-7-12(8-10-15)14-13(16)11-5-3-2-4-6-11/h2-10H,1H3","pKaH1",9.89,"not_stated","C=0.01","E","Uncertain","J19",,,"pyridine, 4-benzoylimino-1,4-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1054","c1ccc(Cc2ccccn2)cc1","InChI=1S/C12H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-9H,10H2","pKaH1",5.13,25,"C=0.002 AND 0.006","E3dg","Approximate","L50",,,"pyridine, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1055","CN(C)CCN(Cc1ccccc1)c1ccccn1","InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3","pKaH1",8.95,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"pyridine, 2-[benzyl(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1055","CN(C)CCN(Cc1ccccc1)c1ccccn1","InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3","pKaH1",8.7,0,"I=0.06, ""mixed"" constants","E3bg","Uncertain","A64",,,"pyridine, 2-[benzyl(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1055","CN(C)CCN(Cc1ccccc1)c1ccccn1","InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3","pKaH1",8.15,25,"I=0.06, ""mixed"" constants","E3bg","Uncertain","A64",,,"pyridine, 2-[benzyl(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1055","CN(C)CCN(Cc1ccccc1)c1ccccn1","InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3","pKaH1",8.96,25,"C between 0.002 and 0.01, as hydrochloride","E3bg","Uncertain","L54",,,"pyridine, 2-[benzyl(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1055","CN(C)CCN(Cc1ccccc1)c1ccccn1","InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3","pKaH2",3.92,25,"C between 0.002 and 0.01, as hydrochloride","E3bg","Uncertain","L54",,,"pyridine, 2-[benzyl(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1056","O=c1ccccn1OCc1ccccc1","InChI=1S/C12H11NO2/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9H,10H2","pKaH1",-1.7,"not_stated","C=6x10-5","O","Uncertain","G5",,,"pyridine, 1-benzyloxy-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1057","O=c1ccn(OCc2ccccc2)cc1","InChI=1S/C12H11NO2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10H2","pKaH1",2.58,"not_stated","C=0.1","E","Uncertain","G5",,,"pyridine, 1-benzyloxy-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1058","Cc1ncc(CO)c(C)c1OCc1ccccc1","InChI=1S/C15H17NO2/c1-11-14(9-17)8-16-12(2)15(11)18-10-13-6-4-3-5-7-13/h3-8,17H,9-10H2,1-2H3","pKaH1",5.52,16.5,"C=10-4, as hydrochloride, I not stated","O5","Uncertain","L67",,,"pyridine, 3-benzyloxy-5-hydroxymethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","16.5+0.5", +"perrin1059","c1ccc(CSc2ccccn2)cc1","InChI=1S/C12H11NS/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12/h1-9H,10H2","pKaH1",3.23,"not_stated","C=7x10-5, in phosphate buffers, up to 2% in ethanol","O5","Uncertain","J18",,,"pyridine, 2-benzylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1060","c1ccc(CSc2ccncc2)cc1","InChI=1S/C12H11NS/c1-2-4-11(5-3-1)10-14-12-6-8-13-9-7-12/h1-9H,10H2","pKaH1",5.41,"not_stated","C=7x10-5, in phosphate buffers, up to 2% in ethanol","O5","Uncertain","J18",,,"pyridine, 4-benzylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1061","Brc1ccccn1","InChI=1S/C5H4BrN/c6-5-3-1-2-4-7-5/h1-4H","pKaH1",0.9,25,"In aq. HCl solutions, fBH+ assumed equal to fH+","O6","Uncertain","B127",,,"pyridine, 2-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HCl" +"perrin1061","Brc1ccccn1","InChI=1S/C5H4BrN/c6-5-3-1-2-4-7-5/h1-4H","pKaH1",0.71,25,"C=0.1","E3dg","Uncertain","L50",,,"pyridine, 2-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1062","Brc1cccnc1","InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H","pKaH1",2.99,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1062","Brc1cccnc1","InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H","pKaH1",2.91,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1062","Brc1cccnc1","InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H","pKaH1",2.85,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1062","Brc1cccnc1","InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H","pKaH1",2.84,25,"In aq. HCl solutions","O6","Approximate","B127",,,"pyridine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HCl" +"perrin1063","Brc1ccncc1","InChI=1S/C5H4BrN/c6-5-1-3-7-4-2-5/h1-4H","pKaH1",3.78,20,"As hydrochloride, in formate and acetate buffers","O5","Approximate","S66",,,"pyridine, 4-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1064","CN(C)c1ccncc1Br","InChI=1S/C7H9BrN2/c1-10(2)7-3-4-9-5-6(7)8/h3-5H,1-2H3","pKaH1",6.77,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-bromo-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1064","CN(C)c1ccncc1Br","InChI=1S/C7H9BrN2/c1-10(2)7-3-4-9-5-6(7)8/h3-5H,1-2H3","pKaH1",6.53,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-bromo-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1064","CN(C)c1ccncc1Br","InChI=1S/C7H9BrN2/c1-10(2)7-3-4-9-5-6(7)8/h3-5H,1-2H3","pKaH1",6.29,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-bromo-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1065","CNc1ccncc1Br","InChI=1S/C6H7BrN2/c1-8-6-2-3-9-4-5(6)7/h2-4H,1H3,(H,8,9)","pKaH1",7.82,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-bromo-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1065","CNc1ccncc1Br","InChI=1S/C6H7BrN2/c1-8-6-2-3-9-4-5(6)7/h2-4H,1H3,(H,8,9)","pKaH1",7.49,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-bromo-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1065","CNc1ccncc1Br","InChI=1S/C6H7BrN2/c1-8-6-2-3-9-4-5(6)7/h2-4H,1H3,(H,8,9)","pKaH1",7.14,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-bromo-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1066","Nc1ccc(S(=O)(=O)Nc2ccc(Br)nc2)cc1","InChI=1S/C11H10BrN3O2S/c12-11-6-3-9(7-14-11)15-18(16,17)10-4-1-8(13)2-5-10/h1-7,15H,13H2","pKaH1",7.12,,"Corrected from 50% ethanol using calibration curve","E3bg","Uncertain","B47",,,"pyridine, 2-bromo-5-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"AH",,"50% ethanol" +"perrin1066","Nc1ccc(S(=O)(=O)Nc2ccc(Br)nc2)cc1","InChI=1S/C11H10BrN3O2S/c12-11-6-3-9(7-14-11)15-18(16,17)10-4-1-8(13)2-5-10/h1-7,15H,13H2","pKb",12,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"pyridine, 2-bromo-5-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1067","Nc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1","InChI=1S/C11H10BrN3O2S/c12-8-1-6-11(14-7-8)15-18(16,17)10-4-2-9(13)3-5-10/h1-7H,13H2,(H,14,15)","pKaH1",7.15,,"Corrected from 50% ethanol using calibration curve","E3bg","Uncertain","B47",,,"pyridine, 5-bromo-2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"AH",,"50% ethanol" +"perrin1067","Nc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1","InChI=1S/C11H10BrN3O2S/c12-8-1-6-11(14-7-8)15-18(16,17)10-4-2-9(13)3-5-10/h1-7H,13H2,(H,14,15)","pKb",12.1,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"pyridine, 5-bromo-2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1068","CN(C)CCN(c1ccccn1)c1ccc(Br)s1","InChI=1S/C13H16BrN3S/c1-16(2)9-10-17(12-5-3-4-8-15-12)13-7-6-11(14)18-13/h3-8H,9-10H2,1-2H3","pKaH1",8.63,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"pyridine, 2-[(5-bromo-2-thienyl)(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1069","CC(C)(C)c1ccccn1","InChI=1S/C9H13N/c1-9(2,3)8-6-4-5-7-10-8/h4-7H,1-3H3","pKaH1",5.76,25,"C=10.4, 0.05 M acetate buffers","O5","Approximate","B130",,,"pyridine, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+1", +"perrin1070","CC(C)(C)c1cccnc1","InChI=1S/C9H13N/c1-9(2,3)8-5-4-6-10-7-8/h4-7H,1-3H3","pKaH1",5.82,25,"C=10.4, 0.05 M acetate buffers","O5","Approximate","B130",,,"pyridine, 3-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+1", +"perrin1071","CC(C)(C)c1ccncc1","InChI=1S/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3","pKaH1",5.99,25,"C=10.4, 0.05 M acetate buffers","O5","Approximate","B130",,,"pyridine, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+1", +"perrin1072","NC(=O)c1ccccn1","InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)","pKaH1",2.1,20,"C=10-4 to 5x10-4, “mixed” constants, I not stated","O5","Uncertain","J6",,,"pyridine, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+2", +"perrin1072","NC(=O)c1ccccn1","InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)","pKaH2","< -1.0",20,"C=10-4 to 5x10-4, “mixed” constants, I not stated","O5","Uncertain","J6",,,"pyridine, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+2", +"perrin1073","NC(=O)c1cccnc1","InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)","pKaH1",3.35,20,"C=3x10-4, I=0.01(NaCl), acetate buffers","O5","Approximate","J7",,,"pyridine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","20+2", +"perrin1073","NC(=O)c1cccnc1","InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)","pKaH2",0.5,20,"C=3x10-4, in aq. HCl solutions","O6","Uncertain","J7",,,"pyridine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","20+2","HCl" +"perrin1073","NC(=O)c1cccnc1","InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)","pKaH1",3.328,20,"I<0.01 to 0.1 (KCl)","O5, R4","Reliable","W31",,,"pyridine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1073","NC(=O)c1cccnc1","InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)","pKaH1",3.2,20,"C=0.01","E3bg","Approximate","W31",,,"pyridine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1074","NC(=O)c1ccncc1","InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)","pKaH1",3.61,20,"I=0.01(K1), C=10-4 to 5x10-4","O5","Approximate","J6",,,"pyridine, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+2", +"perrin1074","NC(=O)c1ccncc1","InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)","pKaH2","< -1.0",20,"C=10-4 to 5x10-4","O5","Uncertain","J6",,,"pyridine, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+2", +"perrin1075","O=C(O)c1ccccn1","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","pKaH1",1.5,18,"In aq. HCl solutions, I=0.5(NaCl)","O6","Uncertain","H54",,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin1075","O=C(O)c1ccccn1","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","pKa1",5.49,25,"C=0.001, I=0.02","E3b","Approximate","H54",,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1075","O=C(O)c1ccccn1","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","pKaH1",0.99,25,"In aq. H2SO4 solutions","O6","Approximate","E32",,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1075","O=C(O)c1ccccn1","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","pKa1",5.39,25,"I=0.03, acetate buffers","O5","Approximate","E32",,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1075","O=C(O)c1ccccn1","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","pKaH1",1.01,22,"C between 0.05 and 0.1","E3bg","Approximate","G48",,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1075","O=C(O)c1ccccn1","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","pKa1",5.32,22,"C between 0.05 and 0.1","E3bg","Approximate","G48",,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1075","O=C(O)c1ccccn1","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","pKaH1",0.79,25,"I=0.02 to 0.6","E1cg, R4","Approximate","L64",,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1075","O=C(O)c1ccccn1","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","pKaH1",1.6,20,"C=10-4 to 5x10-4","O5","Uncertain","J6",,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+2", +"perrin1075","O=C(O)c1ccccn1","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","pKa1",5.4,20,"I=0.01(K2), C=10-4 to 5x10-4","O5","Approximate","J6",,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","20+2", +"perrin1075","O=C(O)c1ccccn1","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","pKaH1",1.06,25,"I=0.01(K2), C=10-4 to 5x10-4","E","Approximate","L63",,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1075","O=C(O)c1ccccn1","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","pKa1",5.37,25,"I=0.01(K2), C=10-4 to 5x10-4","E","Approximate","L63",,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1076","O=C(O)c1cccnc1","InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)","pKaH1",2.03,24,"C=0.04","E3bg","Approximate","J3",,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1", +"perrin1076","O=C(O)c1cccnc1","InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)","pKa1",4.83,24,"C=0.04","E3bg","Approximate","J3",,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","24+1", +"perrin1076","O=C(O)c1cccnc1","InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)","pKaH1",2,25,"I=0.03, acetate buffers","O5","Approximate","E32",,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1076","O=C(O)c1cccnc1","InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)","pKa1",4.82,25,"I=0.03, acetate buffers","O5","Approximate","E32",,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1076","O=C(O)c1cccnc1","InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)","pKaH1",2.07,22,"C between 0.05 and 0.1","E3bg","Approximate","G48",,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1076","O=C(O)c1cccnc1","InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)","pKa1",4.81,22,"C between 0.05 and 0.1","E3bg","Approximate","G48",,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1076","O=C(O)c1cccnc1","InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)","pKaH1",3.55,22,"C~4x10-4, I=0.01 photographic","O5","Uncertain","H62",,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22+2", +"perrin1076","O=C(O)c1cccnc1","InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)","pKa1",4.95,22,"C~4x10-4, I=0.01 photographic","O5","Uncertain","H62",,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","22+2", +"perrin1076","O=C(O)c1cccnc1","InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)","pKaH1",2.07,25,"C~4x10-4, I=0.01 photographic","E",,"L63",,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1076","O=C(O)c1cccnc1","InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)","pKa1",4.73,25,"C~4x10-4, I=0.01 photographic","E",,"L63",,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1077","O=C(O)c1ccncc1","InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)","pKaH1",1.74,24,"C=0.04","E3bg","Approximate","J3",,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1", +"perrin1077","O=C(O)c1ccncc1","InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)","pKa1",4.96,24,"C=0.04","E3bg","Approximate","J3",,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","24+1", +"perrin1077","O=C(O)c1ccncc1","InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)","pKaH1",1.77,25,"I=0.015, HCl + acetate buffers","O5","Approximate","E32",,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1077","O=C(O)c1ccncc1","InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)","pKa1",4.84,25,"I=0.015, HCl + acetate buffers","O5","Approximate","E32",,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1077","O=C(O)c1ccncc1","InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)","pKaH1",1.84,22,"C between 0.03 and 0.05","E3bg","Approximate","G48",,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1077","O=C(O)c1ccncc1","InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)","pKa1",4.86,22,"C between 0.03 and 0.05","E3bg","Approximate","G48",,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1077","O=C(O)c1ccncc1","InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)","pKaH1",1.7,20,"I=0.01 (K2), C=10-4 to 5x10-4","O5","Approximate","J6",,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+2", +"perrin1077","O=C(O)c1ccncc1","InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)","pKa1",4.95,20,"I=0.01 (K2), C=10-4 to 5x10-4","O5","Approximate","J6",,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","20+2", +"perrin1077","O=C(O)c1ccncc1","InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)","pKaH1",1.7,25,"I=0.01 (K2), C=10-4 to 5x10-4","E",,"L63",,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1077","O=C(O)c1ccncc1","InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)","pKa1",4.89,25,"I=0.01 (K2), C=10-4 to 5x10-4","E",,"L63",,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1078","Cn1cc(C(=O)O)ccc1=O","InChI=1S/C7H7NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h2-4H,1H3,(H,10,11)","pKaH1",-1.7,20,"C=10-4, in aq. H2SO4 solutions","O6","Uncertain","A22",,,"pyridine, 3-carboxy-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1078","Cn1cc(C(=O)O)ccc1=O","InChI=1S/C7H7NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h2-4H,1H3,(H,10,11)","pKa1",3.86,20,"C=0.005","E3bg","Approximate","A22",,,"pyridine, 3-carboxy-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","20 (assumed)", +"perrin1079","Cc1cccc(C(=O)O)n1","InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)","pKaH1",0.9,18,"In aq. HCl solutions, I=0.5(NaCl)","O6","Uncertain","H54",,,"pyridine, 2-carboxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","18+2","HCl" +"perrin1079","Cc1cccc(C(=O)O)n1","InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)","pKa1",5.83,25,"C=0.001, I=0.02","E3b","Approximate","H54",,,"pyridine, 2-carboxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1080","Clc1ccccn1","InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H","pKaH1",0.49,25,"C=0.1","E3dg","Uncertain","L50",,,"pyridine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1080","Clc1ccccn1","InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H","pKaH1",0.72,25,"In aq. solutions, fBH+ assumed equal to fH+","O6","Uncertain","B127",,,"pyridine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1081","Clc1cccnc1","InChI=1S/C5H4ClN/c6-5-2-1-3-7-4-5/h1-4H","pKaH1",2.84,25,"In aq. solutions","O6","Approximate","B127",,,"pyridine, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1082","Clc1ccncc1","InChI=1S/C5H4ClN/c6-5-1-3-7-4-2-5/h1-4H","pKaH1",3.84,20,"As hydrochloride, in formate and acetate buffers","O5","Approximate","S66",,,"pyridine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1083","CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1","InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3","pKaH1",9.48,0,"I=0.06, “mixed” constant","E3bg","Approximate","A64",,,"pyridine, 2-[p-chloro-α-(2-dimethylaminoethyl)benzyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1083","CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1","InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3","pKaH1",9.13,25,"I=0.06, “mixed” constant","E3bg","Approximate","A64",,,"pyridine, 2-[p-chloro-α-(2-dimethylaminoethyl)benzyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1083","CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1","InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3","pKaH1",9.16,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"pyridine, 2-[p-chloro-α-(2-dimethylaminoethyl)benzyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1083","CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1","InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3","pKaH1",9.16,25,"C between 0.002 and 0.01, as hydrochloride","E3bg","Uncertain","L54",,,"pyridine, 2-[p-chloro-α-(2-dimethylaminoethyl)benzyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1084","O=[N+]([O-])c1cccnc1Cl","InChI=1S/C5H3ClN2O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H","pKaH1",-2.6,20,"C=8x10-5, in aq. H2SO4 solutions","O6","Uncertain","W30",,,"pyridine, 2-chloro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin1085","Clc1ccc(C#Cc2ccncc2)cc1","InChI=1S/C13H8ClN/c14-13-5-3-11(4-6-13)1-2-12-7-9-15-10-8-12/h3-10H","pKaH1",4.54,"not_stated","In phosphate buffers, up to 2% in ethanol","O5","Uncertain","K4",,,"pyridine, 4-p-chlorophenylethynyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1087","Clc1ccc(/C=C/c2ccncc2)cc1","InChI=1S/C13H10ClN/c14-13-5-3-11(4-6-13)1-2-12-7-9-15-10-8-12/h1-10H/b2-1+","pKaH1",5.66,"not_stated","In phosphate buffers, up to 2% in ethanol","O5","Uncertain","K4",,,"pyridine, trans-4-p-chlorostyryl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1088","CN(C)CCN(c1ccccn1)c1ccc(Cl)s1","InChI=1S/C13H16ClN3S/c1-16(2)9-10-17(12-5-3-4-8-15-12)13-7-6-11(14)18-13/h3-8H,9-10H2,1-2H3","pKaH1",8.7,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"pyridine, 2-[(5-chloro-2-thienyl)(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1088","CN(C)CCN(c1ccccn1)c1ccc(Cl)s1","InChI=1S/C13H16ClN3S/c1-16(2)9-10-17(12-5-3-4-8-15-12)13-7-6-11(14)18-13/h3-8H,9-10H2,1-2H3","pKaH1",8.42,25,"C between 0.002 and 0.01, as citrate","E3bg","Uncertain","L54",,,"pyridine, 2-[(5-chloro-2-thienyl)(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1089","N#Cc1ccccn1","InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H","pKaH1",-0.26,"not_stated","C=10-4","O","Uncertain","M30",,,"pyridine, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1090","N#Cc1cccnc1","InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H","pKaH1",1.39,24,"C=0.04","E3bg","Uncertain","J3",,,"pyridine, 3-cyano-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH","24+1", +"perrin1090","N#Cc1cccnc1","InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H","pKaH1",1.36,"not_stated","C=0.01 to 0.1","E3bg","Uncertain","J3",,,"pyridine, 3-cyano-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1091","N#Cc1ccncc1","InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H","pKaH1",1.9,"not_stated","C=0.01 to 0.1","E3bg","Uncertain","M30",,,"pyridine, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1092","Nc1ccc(N)nc1","InChI=1S/C5H7N3/c6-4-1-2-5(7)8-3-4/h1-3H,6H2,(H2,7,8)","pKaH1",6.48,20,"C=0.05","E3bg","Approximate","A22",,,"pyridine, 2,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1092","Nc1ccc(N)nc1","InChI=1S/C5H7N3/c6-4-1-2-5(7)8-3-4/h1-3H,6H2,(H2,7,8)","pKaH2",2.13,20,"C=0.05","E3bg","Uncertain","A22",,,"pyridine, 2,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1093","Nc1ccncc1N","InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)","pKaH1",9.01,20,"C=0.05","E3bg","Approximate","A48",,,"pyridine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1094","N#Cc1cccc(C#N)n1","InChI=1S/C7H3N3/c8-4-6-2-1-3-7(5-9)10-6/h1-3H","pKaH1","< -2.0","not_stated","C=10-4","O","Uncertain","M30",,,"pyridine, 2,6-dicyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1095","On1ccccc1=S","InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H","pKaH1",-1.95,"not_stated","C=5x10-5, in aq. H2SO4 solutions","O6","Uncertain","J20",,,"pyridine, 1,2-dihydro-1-hydroxy-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin1095","On1ccccc1=S","InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H","pKa1",4.67,"not_stated","C=0.02","E","Uncertain","J20",,,"pyridine, 1,2-dihydro-1-hydroxy-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin1096","On1ccc(=S)cc1","InChI=1S/C5H5NOS/c7-6-3-1-5(8)2-4-6/h1-4,7H","pKaH1",1.53,"not_stated","C=7x10-5","O","Uncertain","J20",,,"pyridine, 1,4-dihydro-1-hydroxy-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1096","On1ccc(=S)cc1","InChI=1S/C5H5NOS/c7-6-3-1-5(8)2-4-6/h1-4,7H","pKa1",3.82,"not_stated","C=0.02","E","Uncertain","J20",,,"pyridine, 1,4-dihydro-1-hydroxy-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin1097","COn1ccccc1=N","InChI=1S/C6H8N2O/c1-9-8-5-3-2-4-6(8)7/h2-5,7H,1H3","pKaH1",12.4,"not_stated","Neutral solution decomposes on standing, back titration of perchlorate","E","Uncertain","G5",,,"pyridine, 1,2-dihydro-2-imino-1-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1098","COn1ccc(=N)cc1","InChI=1S/C6H8N2O/c1-9-8-4-2-6(7)3-5-8/h2-5,7H,1H3","pKaH1",">11","not_stated","C=0.008, back titration of perchlorate","E","Uncertain","G5",,,"pyridine, 1,4-dihydro-4-imino-1-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1099","Cn1ccccc1=N","InChI=1S/C6H8N2/c1-8-5-3-2-4-6(8)7/h2-5,7H,1H3","pKaH1",12.2,21,"C=0.01, as hydriodide, ""mixed"" constant","E3bg","Uncertain","A67",,,"pyridine, 1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1100","Cn1ccc(=N)cc1","InChI=1S/C6H8N2/c1-8-4-2-6(7)3-5-8/h2-5,7H,1H3","pKaH1",12.5,21,"C=0.01, as hydriodide, ""mixed"" constant","E3bg","Uncertain","A67",,,"pyridine, 1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1101","Cn1ccccc1=NS(C)(=O)=O","InChI=1S/C7H10N2O2S/c1-9-6-4-3-5-7(9)8-12(2,10)11/h3-6H,1-2H3","pKaH1",-0.33,,"C=3x10-5, temp and ionic strength not stated","O","Uncertain","J21",,,"pyridine, 1,2-dihydro-2-methanesulphonylimino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1102","Cn1ccc(=NS(C)(=O)=O)cc1","InChI=1S/C7H10N2O2S/c1-9-5-3-7(4-6-9)8-12(2,10)11/h3-6H,1-2H3","pKaH1",3.42,"not_stated","C=0.009","E","Uncertain","J21",,,"pyridine, 1,4-dihydro-4-methanesulphonylimino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1103","COn1ccccc1=O","InChI=1S/C6H7NO2/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3","pKaH1",-1.3,"not_stated","C=10-4","O","Uncertain","G5",,,"pyridine, 1,2-dihydro-1-methoxy-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1104","CON1C=CCCC1=O","InChI=1S/C6H9NO2/c1-9-7-5-3-2-4-6(7)8/h3,5H,2,4H2,1H3","pKaH1",2.57,"not_stated","C=0.09","E","Uncertain","G5",,,"pyridine, 1,4-dihydro-1-methoxy-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1105","CN1C=CCCC1=O","InChI=1S/C6H9NO/c1-7-5-3-2-4-6(7)8/h3,5H,2,4H2,1H3","pKaH1",0.32,20,"C=10-4, in aq. H2SO4 solutions","O6","Approximate","A50",,,"pyridine, 1,4-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1106","Cn1ccc(=O)cc1","InChI=1S/C6H7NO/c1-7-4-2-6(8)3-5-7/h2-5H,1H3","pKaH1",3.29,20,"C=0.02","E3bg","Approximate","A50",,,"pyridine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1107","Cn1ccccc1=S","InChI=1S/C6H7NS/c1-7-5-3-2-4-6(7)8/h2-5H,1H3","pKaH1",-1.22,20,"C=10-4, in aq. H2SO4 solutions","O6","Uncertain","A28",,,"pyridine, 1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin1107","Cn1ccccc1=S","InChI=1S/C6H7NS/c1-7-5-3-2-4-6(7)8/h2-5H,1H3","pKaH1",-1.62,"not_stated","C=10-4, aq. H2SO4 solutions up to 2% in ethanol","O6","Uncertain","J18",,,"pyridine, 1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin1108","Cn1ccc(=S)cc1","InChI=1S/C6H7NS/c1-7-4-2-6(8)3-5-7/h2-5H,1H3","pKaH1",1.43,"not_stated","C=9x10-5, in phosphate buffer or aq. H2SO4 solution, up to 2% in ethanol","O5, O6","Uncertain","J18",,,"pyridine, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin1108","Cn1ccc(=S)cc1","InChI=1S/C6H7NS/c1-7-4-2-6(8)3-5-7/h2-5H,1H3","pKaH1",1.3,20,"C=0.05","E3bg","Uncertain","A28",,,"pyridine, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1109","Oc1ccnc(O)c1","InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)","pKaH1",1.37,20,"C=0.05","E3bg","Uncertain","A50",,,"pyridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1109","Oc1ccnc(O)c1","InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)","pKa1",6.545,20,"C=0.02","E3bg","Approximate","A50",,,"pyridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1109","Oc1ccnc(O)c1","InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)","pKa2",13,20,"C=0.02","E3bg","Uncertain","A50",,,"pyridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1110","Cc1cccnc1C","InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3","pKaH1",6.57,25,"C<10-3, I<0.015","O5","Approximate","A63",,,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1110","Cc1cccnc1C","InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3","pKaH1",6.6,20,"C<10-3, I<0.015","E3bg","Approximate","C38",,,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1111","Cc1ccnc(C)c1","InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3","pKaH1",6.99,25,"I=0.5, ""mixed"" constant","E3ag","Approximate","B135",,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1111","Cc1ccnc(C)c1","InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3","pKaH1",6.86,35,"I=0.5, ""mixed"" constant","E3ag","Approximate","B135",,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1111","Cc1ccnc(C)c1","InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3","pKaH1",6.77,25,"C=0.005","E3bg","Approximate","G9",,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1111","Cc1ccnc(C)c1","InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3","pKaH1",6.63,25,"C<10-3, I<0.015","O5","Approximate","A63",,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1111","Cc1ccnc(C)c1","InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3","pKaH1",6.72,20,"C<10-3, I<0.015","E3bg","Approximate","C38",,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1112","Cc1ccc(C)nc1","InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3","pKaH1",6.4,25,"C<10-3, I<0.015","O5","Approximate","A63",,,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1112","Cc1ccc(C)nc1","InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3","pKaH1",6.47,,"C<10-3, I<0.015","E3bg","Approximate","C38",,,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1113","Cc1cccc(C)n1","InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3","pKaH1",6.6,25,"C=0.005","E3bg","Approximate","G9",," Other measurements: G33","pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1113","Cc1cccc(C)n1","InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3","pKaH1",6.69,22,"C=0.005, I=0.005","E3dg","Approximate","P57",," Other measurements: G33","pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+2", +"perrin1113","Cc1cccc(C)n1","InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3","pKaH1",6.42,26.7,"I=0.01","O5","Approximate","H45",," Other measurements: G33","pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1113","Cc1cccc(C)n1","InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3","pKaH1",6.72,25,"C<10-3, I<0.015","O5","Approximate","A63",," Other measurements: G33","pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1113","Cc1cccc(C)n1","InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3","pKaH1",6.77,20,"C<10-3, I<0.015","E3bg","Approximate","C38",," Other measurements: G33","pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1113","Cc1cccc(C)n1","InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3","pKaH1",6.75,25,"C=10.4, 0.05 M acetate buffers","O5","Approximate","B130",," Other measurements: G33","pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+1", +"perrin1113","Cc1cccc(C)n1","InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3","pKaH1",6.64,25,"Insufficient details","E3b","Uncertain","P9",," Other measurements: G33","pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1114","Cc1ccncc1C","InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3","pKaH1",6.46,25,"C<10-3, I<0.015","O5","Approximate","A63",,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1114","Cc1ccncc1C","InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3","pKaH1",6.52,20,"C<10-3, I<0.015","E3bg","Approximate","C38",,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1115","Cc1cncc(C)c1","InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3","pKaH1",6.15,25,"C<10-3, I<0.015","O5","Approximate","A63",,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1115","Cc1cncc(C)c1","InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3","pKaH1",6.14,20,"C<10-3, I<0.015","E3bg","Approximate","C38",,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1115","Cc1cncc(C)c1","InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3","pKaH1",6.42,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1115","Cc1cncc(C)c1","InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3","pKaH1",6.25,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1115","Cc1cncc(C)c1","InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3","pKaH1",6.02,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1116","CN(C)c1ccncc1","InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3","pKaH1",10.14,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1116","CN(C)c1ccncc1","InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3","pKaH1",9.7,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1116","CN(C)c1ccncc1","InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3","pKaH1",9.33,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1117","CN(C)CCc1ccccn1","InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3","pKaH1",8.75,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 2-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1117","CN(C)CCc1ccccn1","InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3","pKaH2",3.46,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 2-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1118","CN(C)CCc1cccnc1","InChI=1S/C9H14N2/c1-11(2)7-5-9-4-3-6-10-8-9/h3-4,6,8H,5,7H2,1-2H3","pKaH1",8.86,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 3-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1118","CN(C)CCc1cccnc1","InChI=1S/C9H14N2/c1-11(2)7-5-9-4-3-6-10-8-9/h3-4,6,8H,5,7H2,1-2H3","pKaH2",4.3,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 3-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1119","CCc1cnccc1N(C)C","InChI=1S/C9H14N2/c1-4-8-7-10-6-5-9(8)11(2)3/h5-7H,4H2,1-3H3","pKaH1",9.02,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-dimethylamino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1119","CCc1cnccc1N(C)C","InChI=1S/C9H14N2/c1-4-8-7-10-6-5-9(8)11(2)3/h5-7H,4H2,1-3H3","pKaH1",8.67,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-dimethylamino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1119","CCc1cnccc1N(C)C","InChI=1S/C9H14N2/c1-4-8-7-10-6-5-9(8)11(2)3/h5-7H,4H2,1-3H3","pKaH1",8.33,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-dimethylamino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1120","CN(C)CCc1ccncc1","InChI=1S/C9H14N2/c1-11(2)8-5-9-3-6-10-7-4-9/h3-4,6-7H,5,8H2,1-2H3","pKaH1",8.7,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 4-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1120","CN(C)CCc1ccncc1","InChI=1S/C9H14N2/c1-11(2)8-5-9-3-6-10-7-4-9/h3-4,6-7H,5,8H2,1-2H3","pKaH2",4.66,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 4-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1121","CN(C)CCC(c1ccccc1)c1ccccn1","InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3","pKaH1",9.23,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"pyridine, 2-(α-(2-dimethylaminoethyl)benzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1121","CN(C)CCC(c1ccccc1)c1ccccn1","InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3","pKaH1",9.4,0,"I=0.06, ""mixed"" constant",,"Uncertain","A64",,,"pyridine, 2-(α-(2-dimethylaminoethyl)benzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1121","CN(C)CCC(c1ccccc1)c1ccccn1","InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3","pKaH1",8.83,25,"I=0.06, ""mixed"" constant",,"Uncertain","A64",,,"pyridine, 2-(α-(2-dimethylaminoethyl)benzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1121","CN(C)CCC(c1ccccc1)c1ccccn1","InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3","pKaH1",9.29,25,"C between 0.002 and 0.01, as hydrochloride","E3bg","Uncertain","L54",,,"pyridine, 2-(α-(2-dimethylaminoethyl)benzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1122","COc1ccc(CN(CCN(C)C)c2ccccn2)cc1","InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3","pKaH1",8.85,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"pyridine, 2-((2-dimethylaminoethyl)(p-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1122","COc1ccc(CN(CCN(C)C)c2ccccn2)cc1","InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3","pKaH1",8.92,25,"C between 0.002 and 0.01, as hydrochloride","E3dg","Uncertain","L54",,,"pyridine, 2-((2-dimethylaminoethyl)(p-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1122","COc1ccc(CN(CCN(C)C)c2ccccn2)cc1","InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3","pKaH2",4.02,25,"C between 0.002 and 0.01, as hydrochloride","E3dg","Uncertain","L54",,,"pyridine, 2-((2-dimethylaminoethyl)(p-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1123","CN(C)CCN(c1ccccn1)c1cccs1","InChI=1S/C13H17N3S/c1-15(2)9-10-16(13-7-5-11-17-13)12-6-3-4-8-14-12/h3-8,11H,9-10H2,1-2H3","pKaH1",8.85,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"pyridine, 2-((2-dimethylaminoethyl)-2-thienylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1123","CN(C)CCN(c1ccccn1)c1cccs1","InChI=1S/C13H17N3S/c1-15(2)9-10-16(13-7-5-11-17-13)12-6-3-4-8-14-12/h3-8,11H,9-10H2,1-2H3","pKaH1",8.91,25,"C between 0.002 and 0.01, as hydrochloride","E3dg","Uncertain","L54",,,"pyridine, 2-((2-dimethylaminoethyl)-2-thienylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1123","CN(C)CCN(c1ccccn1)c1cccs1","InChI=1S/C13H17N3S/c1-15(2)9-10-16(13-7-5-11-17-13)12-6-3-4-8-14-12/h3-8,11H,9-10H2,1-2H3","pKaH2",3.66,25,"C between 0.002 and 0.01, as hydrochloride","E3dg","Uncertain","L54",,,"pyridine, 2-((2-dimethylaminoethyl)-2-thienylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1124","CN(C)CCN(c1ccsc1)c1ccccn1","InChI=1S/C13H17N3S/c1-15(2)8-9-16(12-6-10-17-11-12)13-5-3-4-7-14-13/h3-7,10-11H,8-9H2,1-2H3","pKaH1",8.93,25,"C between 0.002 and 0.01, as hydrochloride","E3bg","Uncertain","L54",,,"pyridine, 2-((2-dimethylaminoethyl)-3-thienylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1124","CN(C)CCN(c1ccsc1)c1ccccn1","InChI=1S/C13H17N3S/c1-15(2)8-9-16(12-6-10-17-11-12)13-5-3-4-7-14-13/h3-7,10-11H,8-9H2,1-2H3","pKaH2",3.94,25,"C between 0.002 and 0.01, as hydrochloride","E3bg","Uncertain","L54",,,"pyridine, 2-((2-dimethylaminoethyl)-3-thienylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1125","CC(C)c1cnccc1N(C)C","InChI=1S/C10H16N2/c1-8(2)9-7-11-6-5-10(9)12(3)4/h5-8H,1-4H3","pKaH1",8.62,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-dimethylamino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1125","CC(C)c1cnccc1N(C)C","InChI=1S/C10H16N2/c1-8(2)9-7-11-6-5-10(9)12(3)4/h5-8H,1-4H3","pKaH1",8.26,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-dimethylamino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1125","CC(C)c1cnccc1N(C)C","InChI=1S/C10H16N2/c1-8(2)9-7-11-6-5-10(9)12(3)4/h5-8H,1-4H3","pKaH1",7.96,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-dimethylamino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1126","CN(C)Cc1ccccn1","InChI=1S/C8H12N2/c1-10(2)7-8-5-3-4-6-9-8/h3-6H,7H2,1-2H3","pKaH1",8.12,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 2-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1126","CN(C)Cc1ccccn1","InChI=1S/C8H12N2/c1-10(2)7-8-5-3-4-6-9-8/h3-6H,7H2,1-2H3","pKaH2",2.58,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 2-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1127","CN(C)Cc1cccnc1","InChI=1S/C8H12N2/c1-10(2)7-8-4-3-5-9-6-8/h3-6H,7H2,1-2H3","pKaH1",8,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 3-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1127","CN(C)Cc1cccnc1","InChI=1S/C8H12N2/c1-10(2)7-8-4-3-5-9-6-8/h3-6H,7H2,1-2H3","pKaH2",3.17,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 3-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1128","CN(C)Cc1ccncc1","InChI=1S/C8H12N2/c1-10(2)7-8-3-5-9-6-4-8/h3-6H,7H2,1-2H3","pKaH1",7.66,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 4-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1128","CN(C)Cc1ccncc1","InChI=1S/C8H12N2/c1-10(2)7-8-3-5-9-6-4-8/h3-6H,7H2,1-2H3","pKaH2",3.39,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 4-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1129","Cc1cnccc1N(C)C","InChI=1S/C8H12N2/c1-7-6-9-5-4-8(7)10(2)3/h4-6H,1-3H3","pKaH1",9.03,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1129","Cc1cnccc1N(C)C","InChI=1S/C8H12N2/c1-7-6-9-5-4-8(7)10(2)3/h4-6H,1-3H3","pKaH1",8.69,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1129","Cc1cnccc1N(C)C","InChI=1S/C8H12N2/c1-7-6-9-5-4-8(7)10(2)3/h4-6H,1-3H3","pKaH1",8.35,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1130","CN(C)c1ccc(N=Nc2ccccn2)cc1","InChI=1S/C13H14N4/c1-17(2)12-8-6-11(7-9-12)15-16-13-5-3-4-10-14-13/h3-10H,1-2H3","pKaH1",4.5,25,"“Mixed” constants","O5","Uncertain","K41",,,"pyridine, 2-(4-dimethylamino)phenylazo-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1130","CN(C)c1ccc(N=Nc2ccccn2)cc1","InChI=1S/C13H14N4/c1-17(2)12-8-6-11(7-9-12)15-16-13-5-3-4-10-14-13/h3-10H,1-2H3","pKaH2",2,25,"“Mixed” constants","O5","Uncertain","K41",,,"pyridine, 2-(4-dimethylamino)phenylazo-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1131","CN(C)c1ccc(N=Nc2ccncc2)cc1","InChI=1S/C13H14N4/c1-17(2)13-5-3-11(4-6-13)15-16-12-7-9-14-10-8-12/h3-10H,1-2H3","pKaH1",5.8,25,"“Mixed” constants","O5","Uncertain","K39",,,"pyridine, 4-(4-dimethylamino)phenylazo-","['manual_no_smiles']",1,,"perrin",,"AH","25+3", +"perrin1131","CN(C)c1ccc(N=Nc2ccncc2)cc1","InChI=1S/C13H14N4/c1-17(2)13-5-3-11(4-6-13)15-16-12-7-9-14-10-8-12/h3-10H,1-2H3","pKaH2",3.4,25,"“Mixed” constants","O5","Uncertain","K39",,,"pyridine, 4-(4-dimethylamino)phenylazo-","['manual_no_smiles']",1,,"perrin",,"AH","25+3", +"perrin1132","Cc1cncc(C)c1N(C)C","InChI=1S/C9H14N2/c1-7-5-10-6-8(2)9(7)11(3)4/h5-6H,1-4H3","pKaH1",8.55,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3,5-dimethyl-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1132","Cc1cncc(C)c1N(C)C","InChI=1S/C9H14N2/c1-7-5-10-6-8(2)9(7)11(3)4/h5-6H,1-4H3","pKaH1",8.12,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3,5-dimethyl-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1132","Cc1cncc(C)c1N(C)C","InChI=1S/C9H14N2/c1-7-5-10-6-8(2)9(7)11(3)4/h5-6H,1-4H3","pKaH1",7.81,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3,5-dimethyl-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1133","CNc1c(C)cncc1C","InChI=1S/C8H12N2/c1-6-4-10-5-7(2)8(6)9-3/h4-5H,1-3H3,(H,9,10)","pKaH1",9.89,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3,5-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1133","CNc1c(C)cncc1C","InChI=1S/C8H12N2/c1-6-4-10-5-7(2)8(6)9-3/h4-5H,1-3H3,(H,9,10)","pKaH1",9.96,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3,5-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1133","CNc1c(C)cncc1C","InChI=1S/C8H12N2/c1-6-4-10-5-7(2)8(6)9-3/h4-5H,1-3H3,(H,9,10)","pKaH1",8.98,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3,5-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1134","c1ccc(-c2cccc(-c3ccccn3)n2)nc1","InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H","pKaH1",4.33,0,"I=0.1 and corrected to I=0 by assuming log f = -0.509z^2 I^[1/2] / (1 + I^[1/2])","O5","Uncertain","M22",,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1134","c1ccc(-c2cccc(-c3ccccn3)n2)nc1","InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H","pKaH2",2.64,0,"I=0.1 and corrected to I=0 by assuming log f = -0.509z^2 I^[1/2] / (1 + I^[1/2])","O5","Uncertain","M22",,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1135","CCOc1ccncc1","InChI=1S/C7H9NO/c1-2-9-7-3-5-8-6-4-7/h3-6H,2H2,1H3","pKaH1",6.67,20,,"E3bg","Approximate","C38",,,"pyridine, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1136","CCOC(=O)c1cccnc1","InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3","pKaH1",3.35,20,,"E3bg","Approximate","C38",,,"pyridine, 3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1137","CCOC(=O)c1ccncc1","InChI=1S/C8H9NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h3-6H,2H2,1H3","pKaH1",3.45,20,,"E3bg","Approximate","C38",,,"pyridine, 4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1138","CCc1ccccn1","InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3","pKaH1",5.89,25,"C<10-3, I<0.015","O5","Approximate","A63",,,"pyridine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1138","CCc1ccccn1","InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3","pKaH1",5.99,20,"C<10-3, I<0.015","E3bg","Approximate","C38",,,"pyridine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1138","CCc1ccccn1","InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3","pKaH1",5.97,25,"C=10-4, acetate buffers","O5","Approximate","B130",,,"pyridine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+1", +"perrin1139","CCc1cccnc1","InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3","pKaH1",5.56,25,"C<10-3, I<0.015","O5","Approximate","A63",,,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1139","CCc1cccnc1","InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3","pKaH1",5.7,20,"C=10-4, 0.05M acetate buffers","E3bg","Approximate","C38",,,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1139","CCc1cccnc1","InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3","pKaH1",5.7,25,"I between 0.0008 and 0.0057","O5","Approximate","B130",,,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+1", +"perrin1139","CCc1cccnc1","InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3","pKaH1",6,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1139","CCc1cccnc1","InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3","pKaH1",5.81,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1139","CCc1cccnc1","InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3","pKaH1",5.6,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1140","CCc1ccncc1","InChI=1S/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H,2H2,1H3","pKaH1",5.87,25,"C<10-3, I<0.015","O5","Approximate","A63",,,"pyridine, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1140","CCc1ccncc1","InChI=1S/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H,2H2,1H3","pKaH1",6.02,20,"C<10-3, I<0.015","E3bg","Approximate","C38",,,"pyridine, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1140","CCc1ccncc1","InChI=1S/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H,2H2,1H3","pKaH1",6.02,25,"C=10-4, acetate buffers","O5","Approximate","B130",,,"pyridine, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+1", +"perrin1141","CCc1cccnc1O","InChI=1S/C7H9NO/c1-2-6-4-3-5-8-7(6)9/h3-5H,2H2,1H3,(H,8,9)","pKaH1",5,25,"I=0.01","E3ah","Approximate","H16",,,"pyridine, 3-ethyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1142","CCc1cncc(C)c1","InChI=1S/C8H11N/c1-3-8-4-7(2)5-9-6-8/h4-6H,3H2,1-2H3","pKaH1",6.3,,,,,"G42",,,"pyridine, 3-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1143","CCc1ccc(C)nc1","InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3","pKaH1",6.51,20,,"E3bg","Approximate","C38",,,"pyridine, 3-ethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1144","CCc1cnccc1NC","InChI=1S/C8H12N2/c1-3-7-6-10-5-4-8(7)9-2/h4-6H,3H2,1-2H3,(H,9,10)","pKaH1",10.35,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-ethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1144","CCc1cnccc1NC","InChI=1S/C8H12N2/c1-3-7-6-10-5-4-8(7)9-2/h4-6H,3H2,1-2H3,(H,9,10)","pKaH1",9.89,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-ethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1144","CCc1cnccc1NC","InChI=1S/C8H12N2/c1-3-7-6-10-5-4-8(7)9-2/h4-6H,3H2,1-2H3,(H,9,10)","pKaH1",9.48,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-ethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1145","CCN1CCCC=C1C","InChI=1S/C8H15N/c1-3-9-7-5-4-6-8(9)2/h6H,3-5,7H2,1-2H3","pKaH1",11.53,25,"C=0.02","E3dg","Approximate","A6",,,"pyridine, 1-ethyl-1,4,5,6-tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1146","Fc1ccccn1","InChI=1S/C5H4FN/c6-5-3-1-2-4-7-5/h1-4H","pKaH1",-0.44,25,"In aq. solutions","O6","Uncertain","B127",,,"pyridine, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1147","Fc1cccnc1","InChI=1S/C5H4FN/c6-5-2-1-3-7-4-5/h1-4H","pKaH1",2.97,25,"In aq. solutions","O6","Approximate","B127",,,"pyridine, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1147","Fc1cccnc1","InChI=1S/C5H4FN/c6-5-2-1-3-7-4-5/h1-4H","pKaH1",3,20,"In aq. solutions","E3bg","Uncertain","C38",,,"pyridine, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1148","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKaH1",3.8,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants","O5","Approximate","N2",,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1148","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKa1",12.8,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants","O5","Uncertain","N2",,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1148","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKaH1",3.76,25,"C=10-4, I=0.2(KNO3), ""mixed"" constants",,,"C1",,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1148","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKaH1",4.13,5,"C=10-4","O5","Approximate","G47","Thermodynamic quantities are derived from the results",,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1148","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKaH1",4,15,"C=10-4","O5","Approximate","G47","Thermodynamic quantities are derived from the results",,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1148","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKaH1",3.84,25,"C=10-4","O5","Approximate","G47","Thermodynamic quantities are derived from the results",,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1148","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKaH1",3.76,30,"C=10-4","O5","Approximate","G47","Thermodynamic quantities are derived from the results",,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1148","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKaH1",3.57,40,"C=10-4","O5","Approximate","G47","Thermodynamic quantities are derived from the results",,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1148","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKaH1",3.42,50,"C=10-4","O5","Approximate","G47","Thermodynamic quantities are derived from the results",,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1148","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKaH1",3.25,60,"C=10-4","O5","Approximate","G47","Thermodynamic quantities are derived from the results",,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1148","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKaH1",3.761,25,"Also temperatures from 5-40 deg. C","O5",,"C1",,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1149","O=Cc1cccnc1","InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H","pKaH1",3.8,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants","O5","Approximate","N2",,,"pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1149","O=Cc1cccnc1","InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H","pKa1",13.1,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants","O5","Uncertain","N2",,,"pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","20 (assumed)", +"perrin1149","O=Cc1cccnc1","InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H","pKaH1",3.698,25,"Results given for temperatures from 5-40 deg. C","O5",,"C1",,,"pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1150","O=Cc1ccncc1","InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H","pKaH1",4.77,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants","O5","Approximate","N2",,,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1150","O=Cc1ccncc1","InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H","pKa1",12.2,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants","O5","Uncertain","N2",,,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","20 (assumed)", +"perrin1150","O=Cc1ccncc1","InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H","pKaH1",4.53,25,"Also temperatures from 5-40 deg. C","O5",,"C1",,,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1151","O=Cc1ncccc1O","InChI=1S/C6H5NO2/c8-4-5-6(9)2-1-3-7-5/h1-4,9H","pKaH1",3.4,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants","O5","Approximate","N3",,,"pyridine, 2-formyl-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1151","O=Cc1ncccc1O","InChI=1S/C6H5NO2/c8-4-5-6(9)2-1-3-7-5/h1-4,9H","pKa1",6.95,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants","O5","Approximate","N3",,,"pyridine, 2-formyl-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1152","O=Cc1ccncc1O","InChI=1S/C6H5NO2/c8-4-5-1-2-7-3-6(5)9/h1-4,9H","pKaH1",4.05,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants","O5","Approximate","N3",,,"pyridine, 4-formyl-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1152","O=Cc1ccncc1O","InChI=1S/C6H5NO2/c8-4-5-1-2-7-3-6(5)9/h1-4,9H","pKa1",6.77,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants","O5","Approximate","N3",,,"pyridine, 4-formyl-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1153","COc1cccnc1C=O","InChI=1S/C7H7NO2/c1-10-7-3-2-4-8-6(7)5-9/h2-5H,1H3","pKaH1",3.89,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants","O5","Approximate","N3",,,"pyridine, 2-formyl-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1153","COc1cccnc1C=O","InChI=1S/C7H7NO2/c1-10-7-3-2-4-8-6(7)5-9/h2-5H,1H3","pKa1",12.95,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants","O5","Uncertain","N3",,,"pyridine, 2-formyl-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1154","COc1cnccc1C=O","InChI=1S/C7H7NO2/c1-10-7-4-8-3-2-6(7)5-9/h2-5H,1H3","pKaH1",4.45,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants","O5","Approximate","N3",,,"pyridine, 4-formyl-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1154","COc1cnccc1C=O","InChI=1S/C7H7NO2/c1-10-7-4-8-3-2-6(7)5-9/h2-5H,1H3","pKa1",11.7,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants","O5","Uncertain","N3",,,"pyridine, 4-formyl-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1155","CCCCCCc1ccccn1","InChI=1S/C11H17N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h6-7,9-10H,2-5,8H2,1H3","pKaH1",5.95,25,"C=0.001","E3dg","Approximate","L50",,,"pyridine, 2-hexyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1156","NNC(=O)c1ccccn1","InChI=1S/C6H7N3O/c7-9-6(10)5-3-1-2-4-8-5/h1-4H,7H2,(H,9,10)","pKaH2","<1",20,,"E3b","Uncertain","A21",,,"pyridine, 2-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1156","NNC(=O)c1ccccn1","InChI=1S/C6H7N3O/c7-9-6(10)5-3-1-2-4-8-5/h1-4H,7H2,(H,9,10)","pKaH1",2.86,20,,"E3b","Uncertain","A21",,,"pyridine, 2-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1156","NNC(=O)c1ccccn1","InChI=1S/C6H7N3O/c7-9-6(10)5-3-1-2-4-8-5/h1-4H,7H2,(H,9,10)","pKa1",12.27,20,,"E3b","Uncertain","A21",,,"pyridine, 2-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1157","NNC(=O)c1cccnc1","InChI=1S/C6H7N3O/c7-9-6(10)5-2-1-3-8-4-5/h1-4H,7H2,(H,9,10)","pKaH2",1.86,20,,"E3b","Uncertain","A21",,,"pyridine, 3-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1157","NNC(=O)c1cccnc1","InChI=1S/C6H7N3O/c7-9-6(10)5-2-1-3-8-4-5/h1-4H,7H2,(H,9,10)","pKaH1",3.29,20,,"E3b","Uncertain","A21",,,"pyridine, 3-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1157","NNC(=O)c1cccnc1","InChI=1S/C6H7N3O/c7-9-6(10)5-2-1-3-8-4-5/h1-4H,7H2,(H,9,10)","pKa1",11.47,20,,"E3b","Uncertain","A21",,,"pyridine, 3-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1158","NNC(=O)c1ccncc1","InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)","pKaH1",1.82,20,"C=0.002","E3bg","Uncertain","A16",,,"pyridine, 4-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1158","NNC(=O)c1ccncc1","InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)","pKa1",3.52,20,"C=0.002","E3bg","Approximate","A16",,,"pyridine, 4-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1158","NNC(=O)c1ccncc1","InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)","pKa2",10.79,20,"C=0.002","E3bg","Approximate","A16",,,"pyridine, 4-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1158","NNC(=O)c1ccncc1","InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)","pKa1",3.61,21,"Conductometric titration of 0.01M solution","C1","Approximate","F5",,,"pyridine, 4-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1159","Oc1ccccn1","InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)","pKaH1",0.75,20,"C=10-4, in aq. H2SO4 solutions","O6","Approximate","A50",,,"pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1159","Oc1ccccn1","InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)","pKa1",11.65,20,"C=0.01","E3bg","Approximate","A40",,,"pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1159","Oc1ccccn1","InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)","pKaH1",1.25,25,"C=0.01","E3dg","Uncertain","S87",,,"pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1159","Oc1ccccn1","InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)","pKa1",11.99,25,"C=0.01","E3dg","Approximate","S87",,,"pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1160","Oc1cccnc1","InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H","pKaH1",4.79,20,"C=0.05","E3bg","Approximate","A50",,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1160","Oc1cccnc1","InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H","pKa1",8.75,20,"C=0.01","E3bg","Approximate","A40",,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1160","Oc1cccnc1","InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H","pKaH1",4.8,24,"C=0.04","E3bg","Approximate","J3",,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1", +"perrin1160","Oc1cccnc1","InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H","pKa1",8.74,24,"C=0.04","E3bg","Approximate","J3",,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","24+1", +"perrin1160","Oc1cccnc1","InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H","pKaH1",5.1,25,"I=0.1, ""mixed"" constants","O5","Uncertain","M40",,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1160","Oc1cccnc1","InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H","pKa1",8.6,25,"I=0.1, ""mixed"" constants","O5","Uncertain","M40",,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1161","Oc1ccncc1","InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)","pKaH1",3.2,20,"C=0.05","E3bg","Approximate","A50",,,"pyridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1161","Oc1ccncc1","InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)","pKa1",11.12,,"C=0.01","E3bg","Approximate","A40",,,"pyridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1163","OC(c1ccccc1)(c1ccccc1)c1ccccn1","InChI=1S/C18H15NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-14,20H","pKaH1",3.9,25,,"O5","Uncertain","A80",,,"pyridine, 2-(hydroxydiphenylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1164","OCc1ncccc1O","InChI=1S/C6H7NO2/c8-4-5-6(9)2-1-3-7-5/h1-3,8-9H,4H2","pKaH1",5,20,"C=10.4, I=0.2(KNO3), ""mixed"" constants","O5","Approximate","N2",,,"pyridine, 3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1164","OCc1ncccc1O","InChI=1S/C6H7NO2/c8-4-5-6(9)2-1-3-7-5/h1-3,8-9H,4H2","pKa1",9.07,20,"C=10.4, I=0.2(KNO3), ""mixed"" constants","O5","Approximate","N2",,,"pyridine, 3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1165","OCc1ccncc1O","InChI=1S/C6H7NO2/c8-4-5-1-2-7-3-6(5)9/h1-3,8-9H,4H2","pKaH1",5,20,"C=10.4, I=0.2(KNO3), ""mixed"" constants","O5","Approximate","N2",,,"pyridine, 3-hydroxy-4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1165","OCc1ccncc1O","InChI=1S/C6H7NO2/c8-4-5-1-2-7-3-6(5)9/h1-3,8-9H,4H2","pKa1",8.95,20,"C=10.4, I=0.2(KNO3), ""mixed"" constants","O5","Approximate","N2",,,"pyridine, 3-hydroxy-4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1166","Cc1ncc(CO)c(C)c1O","InChI=1S/C8H11NO2/c1-5-7(4-10)3-9-6(2)8(5)11/h3,10-11H,4H2,1-2H3","pKaH1",5.4,16.5,"C=10-4, as hydrochloride, I not stated","O5","Uncertain","L67",,,"pyridine, 3-hydroxy-5-hydroxymethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","16.5+0.5", +"perrin1166","Cc1ncc(CO)c(C)c1O","InChI=1S/C8H11NO2/c1-5-7(4-10)3-9-6(2)8(5)11/h3,10-11H,4H2,1-2H3","pKa1",9.98,16.5,"C=10-4, as hydrochloride, I not stated","O5","Uncertain","L67",,,"pyridine, 3-hydroxy-5-hydroxymethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","16.5+0.5", +"perrin1167","Oc1ccccc1-c1ccccn1","InChI=1S/C11H9NO/c13-11-7-2-1-5-9(11)10-6-3-4-8-12-10/h1-8,13H","pKaH1",4.19,20,,"E3bg","Approximate","A52",,,"pyridine, 2-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1167","Oc1ccccc1-c1ccccn1","InChI=1S/C11H9NO/c13-11-7-2-1-5-9(11)10-6-3-4-8-12-10/h1-8,13H","pKa1",10.64,20,,"E3bg","Approximate","A52",,,"pyridine, 2-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1169","Ic1ccccn1","InChI=1S/C5H4IN/c6-5-3-1-2-4-7-5/h1-4H","pKaH1",1.82,25,"In aq. HCl solutions","O6","Approximate","B127",,,"pyridine, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HCl" +"perrin1170","Ic1cccnc1","InChI=1S/C5H4IN/c6-5-2-1-3-7-4-5/h1-4H","pKaH1",3.25,25,"In aq. HCl solutions","O6","Approximate","B127",,,"pyridine, 3-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HCl" +"perrin1171","Ic1ccncc1","InChI=1S/C5H4IN/c6-5-1-3-7-4-2-5/h1-4H","pKaH1",4.02,20,,"O5","Approximate","S66",,,"pyridine, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1172","CC(C)c1ccccn1","InChI=1S/C8H11N/c1-7(2)8-5-3-4-6-9-8/h3-7H,1-2H3","pKaH1",5.83,25,"C=10-4, 0.05M acetate buffers","O5","Approximate","B130",,,"pyridine, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+1", +"perrin1173","CC(C)c1cccnc1","InChI=1S/C8H11N/c1-7(2)8-4-3-5-9-6-8/h3-7H,1-2H3","pKaH1",5.72,25,"C=10-4, 0.05M acetate buffers","O5","Approximate","B130",,,"pyridine, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+1", +"perrin1173","CC(C)c1cccnc1","InChI=1S/C8H11N/c1-7(2)8-4-3-5-9-6-8/h3-7H,1-2H3","pKaH1",6.1,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1173","CC(C)c1cccnc1","InChI=1S/C8H11N/c1-7(2)8-4-3-5-9-6-8/h3-7H,1-2H3","pKaH1",5.88,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1173","CC(C)c1cccnc1","InChI=1S/C8H11N/c1-7(2)8-4-3-5-9-6-8/h3-7H,1-2H3","pKaH1",5.68,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1174","CC(C)c1ccncc1","InChI=1S/C8H11N/c1-7(2)8-3-5-9-6-4-8/h3-7H,1-2H3","pKaH1",6.02,25,"C=10-4, 0.05M acetate buffers","O5","Approximate","B130",,,"pyridine, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+1", +"perrin1175","CNc1ccncc1C(C)C","InChI=1S/C9H14N2/c1-7(2)8-6-11-5-4-9(8)10-3/h4-7H,1-3H3,(H,10,11)","pKaH1",10.42,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-isopropyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1175","CNc1ccncc1C(C)C","InChI=1S/C9H14N2/c1-7(2)8-6-11-5-4-9(8)10-3/h4-7H,1-3H3,(H,10,11)","pKaH1",9.98,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-isopropyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1175","CNc1ccncc1C(C)C","InChI=1S/C9H14N2/c1-7(2)8-6-11-5-4-9(8)10-3/h4-7H,1-3H3,(H,10,11)","pKaH1",9.52,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-isopropyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1176","Sc1ccccn1","InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)","pKaH1",-1.07,20,"C=10-4, in aq. H2SO4 solutions","O6","Approximate","A82",,,"pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1176","Sc1ccccn1","InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)","pKa1",10,20,"C=0.01","E3bg","Approximate","A82",,,"pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1176","Sc1ccccn1","InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)","pKaH1",-1.38,"not_stated","C=8x10-5, aq. H2SO4 solutions, up to 2% in ethanol","O6","Uncertain","J18",,,"pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1176","Sc1ccccn1","InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)","pKa1",9.81,"not_stated","C=0.01","E","Uncertain","J18",,,"pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1177","Sc1cccnc1","InChI=1S/C5H5NS/c7-5-2-1-3-6-4-5/h1-4,7H","pKaH1",2.26,20,"C=0.005","E3bg","Approximate","A28",,,"pyridine, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1177","Sc1cccnc1","InChI=1S/C5H5NS/c7-5-2-1-3-6-4-5/h1-4,7H","pKa1",7.03,20,"C=0.005","E3bg","Approximate","A28",,,"pyridine, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1178","Sc1ccncc1","InChI=1S/C5H5NS/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)","pKaH1",1.48,20,"C=2.5x10-4, in aq. H2SO4 solutions","O6","Approximate","A28",,,"pyridine, 4-mercapto-","['manual_inconsistent']",1,,"perrin",,"AH",,"H2SO4" +"perrin1178","Sc1ccncc1","InChI=1S/C5H5NS/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)","pKa1",8.86,20,"C=0.01","E3bg","Approximate","A28",,,"pyridine, 4-mercapto-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1178","Sc1ccncc1","InChI=1S/C5H5NS/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)","pKaH1",1.48,"not_stated","C=5x10-5, in phosphate buffer or aq. H2SO4 solution, up to 2% in ethanol","O5, O6","Uncertain","J18",,,"pyridine, 4-mercapto-","['manual_inconsistent']",1,,"perrin",,"AH",,"H2SO4" +"perrin1178","Sc1ccncc1","InChI=1S/C5H5NS/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)","pKa1",8.65,"not_stated","C=0.02","E","Uncertain","J18",,,"pyridine, 4-mercapto-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1179","CN1C=CC=C(S)C1","InChI=1S/C6H9NS/c1-7-4-2-3-6(8)5-7/h2-4,8H,5H2,1H3","pKaH1",2.25,20,"C=0.005","E3bg","Approximate","A28",,,"pyridine, 3-mercapto-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1180","CS(=O)(=O)Nc1ccccn1","InChI=1S/C6H8N2O2S/c1-11(9,10)8-6-4-2-3-5-7-6/h2-5H,1H3,(H,7,8)","pKaH1",1.1,"not_stated","C=4x10-5, I not stated","O","Uncertain","J21",,,"pyridine, 2-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1180","CS(=O)(=O)Nc1ccccn1","InChI=1S/C6H8N2O2S/c1-11(9,10)8-6-4-2-3-5-7-6/h2-5H,1H3,(H,7,8)","pKa1",8.02,"not_stated","C=0.02","E","Uncertain","J21",,,"pyridine, 2-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1181","CS(=O)(=O)Nc1cccnc1","InChI=1S/C6H8N2O2S/c1-11(9,10)8-6-3-2-4-7-5-6/h2-5,8H,1H3","pKaH1",3.43,"not_stated","C=0.04, 0.02, resp","E","Uncertain","J21",,,"pyridine, 3-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1181","CS(=O)(=O)Nc1cccnc1","InChI=1S/C6H8N2O2S/c1-11(9,10)8-6-3-2-4-7-5-6/h2-5,8H,1H3","pKa1",7.02,"not_stated","C=0.04, 0.02, resp","E","Uncertain","J21",,,"pyridine, 3-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1182","CS(=O)(=O)Nc1ccncc1","InChI=1S/C6H8N2O2S/c1-11(9,10)8-6-2-4-7-5-3-6/h2-5H,1H3,(H,7,8)","pKaH1",3.64,"not_stated","C=0.02","E","Uncertain","J21",,,"pyridine, 4-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1182","CS(=O)(=O)Nc1ccncc1","InChI=1S/C6H8N2O2S/c1-11(9,10)8-6-2-4-7-5-3-6/h2-5H,1H3,(H,7,8)","pKa1",9.07,"not_stated","C=0.02","E","Uncertain","J21",,,"pyridine, 4-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1183","COc1ccccn1","InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",3.06,25,"C=0.01","E3bg","Approximate","M62",,,"pyridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1183","COc1ccccn1","InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",3.25,20,"C=0.01","E3bg","Approximate","A50",,,"pyridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1183","COc1ccccn1","InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",3.4,20,"C=0.01","E3bg","Approximate","C38",,,"pyridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1184","COc1cccnc1","InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",4.91,25,,"E3bg","Approximate","M62",,,"pyridine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1184","COc1cccnc1","InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",4.84,20,"C=2x10-4, buffer conc., 0.01M","O5","Approximate","A50",,,"pyridine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1184","COc1cccnc1","InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",4.91,20,"C=2x10-4, buffer conc., 0.01M","E3bg","Approximate","C38",,,"pyridine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1185","COc1ccncc1","InChI=1S/C6H7NO/c1-8-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",6.47,25,,"E3bg","Approximate","M62",,,"pyridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1185","COc1ccncc1","InChI=1S/C6H7NO/c1-8-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",6.58,20,"C=0.02","E3bg","Approximate","A50",,,"pyridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1185","COc1ccncc1","InChI=1S/C6H7NO/c1-8-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",6.55,20,"C=0.02","E3bg","Approximate","C38",,,"pyridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1186","COC(=O)c1ccccn1","InChI=1S/C7H7NO2/c1-10-7(9)6-4-2-3-5-8-6/h2-5H,1H3","pKaH1",2.21,22,"C between 0.05 and 0.1","E3bg","Approximate","G48",,,"pyridine, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1187","COc1cncc(-c2ccccc2)c1C","InChI=1S/C13H13NO/c1-10-12(8-14-9-13(10)15-2)11-6-4-3-5-7-11/h3-9H,1-2H3","pKaH1",5,,"Few details","E3bg","Uncertain","M55",,,"pyridine, 3-methoxy-4-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1188","COC(=O)c1cccnc1","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","pKaH1",3.13,22,"C between 0.05 and 0.1","E3bg","Approximate","G48",,,"pyridine, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1189","COC(=O)c1ccncc1","InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3","pKaH1",3.26,22,"C between 0.05 and 0.1","E3bg","Approximate","G48",,,"pyridine, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1190","COc1ccc(C#Cc2ccncc2)cc1","InChI=1S/C14H11NO/c1-16-14-6-4-12(5-7-14)2-3-13-8-10-15-11-9-13/h4-11H,1H3","pKaH1",4.8,"not_stated","In phosphate buffers, up to 20% in ethanol","O5","Uncertain","K4",,,"pyridine, 4-p-methoxyphenylethynyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1191","COc1ccc(/C=C/c2ccncc2)cc1","InChI=1S/C14H13NO/c1-16-14-6-4-12(5-7-14)2-3-13-8-10-15-11-9-13/h2-11H,1H3/b3-2+","pKaH1",6.03,"not_stated","In phosphate buffers, up to 20% in ethanol","O5","Uncertain","K4",," For pKs of all mono- and di-methylpyridines in 10% ethanol at 15 deg. C, see ref. I1","pyridine, trans-4-p-methoxystyryl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1192","Cc1ccccn1","InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",5.94,25,"C=0.005","E3bg","Approximate","G9",," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1192","Cc1ccccn1","InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",5.92,25,"C=0.002 to 0.01","E3bg","Approximate","B16",," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1192","Cc1ccccn1","InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",5.94,25,"I=0.013","O5","Approximate","H45",," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1192","Cc1ccccn1","InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",5.96,25,"C<10-3, I<0.015","O5","Approximate","A63",," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1192","Cc1ccccn1","InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",5.97,20,"C<10-3, I<0.015","E3bg","Approximate","C38",," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1192","Cc1ccccn1","InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",5.97,25,"C=10-4, 0.05M acetate buffers","O5","Approximate","B130",," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+1", +"perrin1192","Cc1ccccn1","InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",5.94,25,"C=0.1","E3dg","Approximate","L50",," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1192","Cc1ccccn1","InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",5.92,25,"Insufficient details","E3b","Uncertain","P9",," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1193","Cc1cccnc1","InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",5.52,25,"Insufficient details","E3bg","Approximate","M62",," Other measurement: G33","pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1193","Cc1cccnc1","InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",5.67,24.6,"I=0.013","O5","Approximate","H45",," Other measurement: G33","pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1193","Cc1cccnc1","InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",5.63,25,"C<10-3, I<0.015","O5","Approximate","A63",," Other measurement: G33","pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1193","Cc1cccnc1","InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",5.76,24,"C=0.04","E3bg","Approximate","J3",," Other measurement: G33","pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","24+1", +"perrin1193","Cc1cccnc1","InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",5.68,20,"C=0.04","E3bg","Approximate","C38",," Other measurement: G33","pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1193","Cc1cccnc1","InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",5.68,25,"C=10-4, 0.05M acetate buffers","O5","Approximate","B130",," Other measurement: G33","pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+1", +"perrin1193","Cc1cccnc1","InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",5.96,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results"," Other measurement: G33","pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1193","Cc1cccnc1","InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",5.8,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results"," Other measurement: G33","pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1193","Cc1cccnc1","InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",5.61,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results"," Other measurement: G33","pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1193","Cc1cccnc1","InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",5.66,25,"Insufficient details","E3b","Uncertain","P9",," Other measurement: G33","pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1194","Cc1ccncc1","InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",6.03,25,"C=0.005","E3bg","Approximate","G9",," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1194","Cc1ccncc1","InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",6.19,20,"I=0.15, concentration constant","E3bg","Approximate","H40",," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1194","Cc1ccncc1","InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",6.08,25,"I=0.15, concentration constant","E3bg","Approximate","M62",," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1194","Cc1ccncc1","InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",6.05,24.3,"I=0.013","O5","Approximate","H45",," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1194","Cc1ccncc1","InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",5.98,25,"C=10-4, 0.05M acetate buffers","O5","Approximate","A63",," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1194","Cc1ccncc1","InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",6.05,24,"C=0.04","E3bg","Approximate","J3",," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","24+1", +"perrin1194","Cc1ccncc1","InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",6.02,20,"C=0.04","E3bg","Approximate","C38",," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1194","Cc1ccncc1","InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",6.02,25,"C=10-4, 0.05M acetate buffers","O5","Approximate","B130",," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+1", +"perrin1194","Cc1ccncc1","InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",5.23,50,"C=10-4, 0.05M acetate buffers","E3bg","Approximate","L2",," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1194","Cc1ccncc1","InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",6,25,"Insufficient details","E3b","Uncertain","P9",," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1195","CC(=O)N(C)c1ccccn1","InChI=1S/C8H10N2O/c1-7(11)10(2)8-5-3-4-6-9-8/h3-6H,1-2H3","pKaH1",2.01,"not","C=3x10-6","O","Uncertain","J19",,,"pyridine, 2-(N-methylacetamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1196","CC(=O)N(C)c1cccnc1","InChI=1S/C8H10N2O/c1-7(11)10(2)8-4-3-5-9-6-8/h3-6H,1-2H3","pKaH1",3.52,"not","C=0.01","E","Uncertain","J19",,,"pyridine, 3-(N-methylacetamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1197","CC(=O)N(C)c1ccncc1","InChI=1S/C8H10N2O/c1-7(11)10(2)8-3-5-9-6-4-8/h3-6H,1-2H3","pKaH1",4.62,"not","C=0.01","E","Uncertain","J19",,,"pyridine, 4-(N-methylacetamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1198","CNc1ccncc1","InChI=1S/C6H8N2/c1-7-6-2-4-8-5-3-6/h2-5H,1H3,(H,7,8)","pKaH1",10.1,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1198","CNc1ccncc1","InChI=1S/C6H8N2/c1-7-6-2-4-8-5-3-6/h2-5H,1H3,(H,7,8)","pKaH1",9.65,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1198","CNc1ccncc1","InChI=1S/C6H8N2/c1-7-6-2-4-8-5-3-6/h2-5H,1H3,(H,7,8)","pKaH1",9.27,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1199","CNCCc1ccccn1","InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3","pKaH1",10.13,10,"See ref. G28","E3bg","Approximate","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1199","CNCCc1ccccn1","InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3","pKaH2",3.57,10,"See ref. G28","E3bg","Approximate","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1199","CNCCc1ccccn1","InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3","pKaH1",9.78,20,"See ref. G28","E3bg","Approximate","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1199","CNCCc1ccccn1","InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3","pKaH2",3.46,20,"See ref. G28","E3bg","Approximate","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1199","CNCCc1ccccn1","InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3","pKaH1",9.65,30,"See ref. G28","E3bg","Approximate","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1199","CNCCc1ccccn1","InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3","pKaH2",3.58,30,"See ref. G28","E3bg","Approximate","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1199","CNCCc1ccccn1","InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3","pKaH1",9.49,40,"See ref. G28","E3bg","Approximate","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1199","CNCCc1ccccn1","InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3","pKaH2",3.38,40,"See ref. G28","E3bg","Approximate","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1200","CNCc1ccccn1","InChI=1S/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3","pKaH1",9.3,10,,"G28","Approximate","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1200","CNCc1ccccn1","InChI=1S/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3","pKaH1",9.1,20,,"G28","Approximate","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1200","CNCc1ccccn1","InChI=1S/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3","pKaH1",8.82,30,,"G28","Approximate","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1200","CNCc1ccccn1","InChI=1S/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3","pKaH2",2.92,30,,"G28","Approximate","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1200","CNCc1ccccn1","InChI=1S/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3","pKaH1",8.62,40,,"G28","Approximate","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1200","CNCc1ccccn1","InChI=1S/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3","pKaH2",2.91,40,,"G28","Approximate","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1201","CN(C(=O)c1ccccc1)c1ccccn1","InChI=1S/C13H12N2O/c1-15(12-9-5-6-10-14-12)13(16)11-7-3-2-4-8-11/h2-10H,1H3","pKaH1",1.44,"not_stated","C=3x10-5","O","Uncertain","J19",,,"pyridine, 2-(N-methylbenzamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1202","CN(C(=O)c1ccccc1)c1cccnc1","InChI=1S/C13H12N2O/c1-15(12-8-5-9-14-10-12)13(16)11-6-3-2-4-7-11/h2-10H,1H3","pKaH1",3.66,"not_stated","C=9x10-5","O","Uncertain","J19",,,"pyridine, 3-(N-methylbenzamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1203","CN(C(=O)c1ccccc1)c1ccncc1","InChI=1S/C13H12N2O/c1-15(12-7-9-14-10-8-12)13(16)11-5-3-2-4-6-11/h2-10H,1H3","pKaH1",4.68,"not_stated","C=0.01","E","Uncertain","J19",,,"pyridine, 4-(N-methylbenzamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1204","CN(c1ccccn1)S(C)(=O)=O","InChI=1S/C7H10N2O2S/c1-9(12(2,10)11)7-5-3-4-6-8-7/h3-6H,1-2H3","pKaH1",1.73,,"C=6x10-5, temp. and ionic strength not stated","O","Uncertain","J21",,,"pyridine, 2-(N-methylmethanesulphonamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1205","CN(c1cccnc1)S(C)(=O)=O","InChI=1S/C7H10N2O2S/c1-9(12(2,10)11)7-4-3-5-8-6-7/h3-6H,1-2H3","pKaH1",3.94,"not_stated","C=004","E","Uncertain","J21",,,"pyridine, 3-(N-methylmethanesulphonamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1206","CN(c1ccncc1)S(C)(=O)=O","InChI=1S/C7H10N2O2S/c1-9(12(2,10)11)7-3-5-8-6-4-7/h3-6H,1-2H3","pKaH1",5.14,"not_stated","C=0.01","E","Uncertain","J21",,,"pyridine, 4-(N-methylmethanesulphonamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1207","CNc1cccc(C)n1","InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)","pKaH1",9.26,10,"See ref. G28","E3bg","Approximate","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1207","CNc1cccc(C)n1","InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)","pKaH2",2.97,10,"See ref. G28","E3bg","Uncertain","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1207","CNc1cccc(C)n1","InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)","pKaH1",8.84,20,"See ref. G28","E3bg","Approximate","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1207","CNc1cccc(C)n1","InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)","pKaH2",3.17,20,"See ref. G28","E3bg","Uncertain","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1207","CNc1cccc(C)n1","InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)","pKaH1",8.79,30,"See ref. G28","E3bg","Approximate","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1207","CNc1cccc(C)n1","InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)","pKaH2",2.96,30,"See ref. G28","E3bg","Uncertain","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1207","CNc1cccc(C)n1","InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)","pKaH1",8.43,40,"See ref. G28","E3bg","Approximate","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1207","CNc1cccc(C)n1","InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)","pKaH2",2.9,40,"See ref. G28","E3bg","Uncertain","R12","Thermodynamic quantities are derived from the results",,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1208","CNc1ccncc1C","InChI=1S/C7H10N2/c1-6-5-9-4-3-7(6)8-2/h3-5H,1-2H3,(H,8,9)","pKaH1",10.25,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1208","CNc1ccncc1C","InChI=1S/C7H10N2/c1-6-5-9-4-3-7(6)8-2/h3-5H,1-2H3,(H,8,9)","pKaH1",9.84,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1208","CNc1ccncc1C","InChI=1S/C7H10N2/c1-6-5-9-4-3-7(6)8-2/h3-5H,1-2H3,(H,8,9)","pKaH1",9.43,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 3-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1209","Cc1ccnc(-c2cc(C)ccn2)c1","InChI=1S/C12H12N2/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12/h3-8H,1-2H3","pKaH1",5.32,25,"I=0.1(KNO3), “mixed” constant","E3bg","Approximate","Y3",,,"pyridine, 4-methyl-2,2'-(4-methylpyridyl)-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1210","Cc1ccc(C#Cc2ccncc2)cc1","InChI=1S/C14H11N/c1-12-2-4-13(5-3-12)6-7-14-8-10-15-11-9-14/h2-5,8-11H,1H3","pKaH1",4.7,"not_stated","In phosphate buffers, up to 2% in ethanol","O5","Uncertain","K4",,,"pyridine, 4-p-methylphenylethynyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1211","Cc1ccc(/C=C/c2ccncc2)cc1","InChI=1S/C14H13N/c1-12-2-4-13(5-3-12)6-7-14-8-10-15-11-9-14/h2-11H,1H3/b7-6+","pKaH1",5.94,"not_stated","In phosphate buffers, up to 2% in ethanol","O5","Uncertain","K4",,,"pyridine, trans-4-p-methylstyryl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1212","CSc1ccccn1","InChI=1S/C6H7NS/c1-8-6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",3.59,20,"C=0.01","E3bg","Approximate","A28",,,"pyridine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1213","CSc1cccnc1","InChI=1S/C6H7NS/c1-8-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",4.42,20,"C=0.01","E3bg","Approximate","A28",,,"pyridine, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1214","CSc1ccncc1","InChI=1S/C6H7NS/c1-8-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",5.94,20,"C=0.01","E3bg","Approximate","A28",,,"pyridine, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1215","C=Cc1ccc(C)nc1","InChI=1S/C8H9N/c1-3-8-5-4-7(2)9-6-8/h3-6H,1H2,2H3","pKaH1",5.67,25,"C=0.05 to 0.08, measured at 30+1 deg. C and corrected to 25 deg. C and zero ionic strength","E3bg","Approximate","P39",,,"pyridine, 2-methyl-5-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1216","O=[N+]([O-])c1cccnc1","InChI=1S/C5H4N2O2/c8-7(9)5-2-1-3-6-4-5/h1-4H","pKaH1",0.92,20,"C=5x10-5, in aq. H2SO4 solutions","O6","Approximate","B115",,,"pyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin1216","O=[N+]([O-])c1cccnc1","InChI=1S/C5H4N2O2/c8-7(9)5-2-1-3-6-4-5/h1-4H","pKaH1",0.81,25,"In aq. H2SO4 solutions","O6","Approximate","B144",,,"pyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin1216","O=[N+]([O-])c1cccnc1","InChI=1S/C5H4N2O2/c8-7(9)5-2-1-3-6-4-5/h1-4H","pKaH1",0.77,20,"C=0.05","E3bg","Uncertain","B117",,,"pyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1217","O=[N+]([O-])c1cccc(-c2ccccn2)c1","InChI=1S/C11H8N2O2/c14-13(15)10-5-3-4-9(8-10)11-6-1-2-7-12-11/h1-8H","pKaH1",3.55,"not_stated","C=6x10-5, in phosphate buffers, up to 2% in ethanol","O5","Uncertain","K5",,,"pyridine, 2-m-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1218","O=[N+]([O-])c1ccc(-c2ccccn2)cc1","InChI=1S/C11H8N2O2/c14-13(15)10-6-4-9(5-7-10)11-3-1-2-8-12-11/h1-8H","pKaH1",3.63,"not_stated","C=7x10-5, in phosphate buffers, up to 2% in ethanol","O5","Uncertain","K5",,,"pyridine, 2-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1219","O=[N+]([O-])c1cccc(-c2ccncc2)c1","InChI=1S/C11H8N2O2/c14-13(15)11-3-1-2-10(8-11)9-4-6-12-7-5-9/h1-8H","pKaH1",4.9,"not_stated","C=2x10-5, in phosphate buffers, up to 2% in ethanol","O5","Uncertain","K5",,,"pyridine, 4-m-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1220","O=[N+]([O-])c1ccc(-c2ccncc2)cc1","InChI=1S/C11H8N2O2/c14-13(15)11-3-1-9(2-4-11)10-5-7-12-8-6-10/h1-8H","pKaH1",4.87,"not_stated","C=3x10-5, in phosphate buffers, up to 2% in ethanol","O5","Uncertain","K5",,,"pyridine, 4-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1221","O=[N+]([O-])c1ccc(C#Cc2ccncc2)cc1","InChI=1S/C13H8N2O2/c16-15(17)13-5-3-11(4-6-13)1-2-12-7-9-14-10-8-12/h3-10H","pKaH1",4.31,"not_stated","In phosphate buffers, up to 2% in ethanol","O5","Uncertain","K4",,,"pyridine, 4-p-nitrophenylethynyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1222","O=[N+]([O-])c1ccc(/C=C/c2ccccn2)cc1","InChI=1S/C13H10N2O2/c16-15(17)13-8-5-11(6-9-13)4-7-12-3-1-2-10-14-12/h1-10H/b7-4+","pKaH1",5.15,"not_stated","In phosphate buffers, up to 2% in ethanol","O5","Uncertain","K4",,,"pyridine, trans-p-nitrostyryl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",," ethanol" +"perrin1223","CCCCCc1ccccn1","InChI=1S/C10H15N/c1-2-3-4-7-10-8-5-6-9-11-10/h5-6,8-9H,2-4,7H2,1H3","pKaH1",6,25,"C=0.005","E3dg","Approximate","L50",,,"pyridine, 2-pentyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1224","c1ccc(-c2ccccn2)cc1","InChI=1S/C11H9N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-9H","pKaH1",4.48,"not_stated","C=3x10-5, in phosphate buffers, up to 2% in ethanol","O5","Uncertain","K5",,,"pyridine, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",," ethanol" +"perrin1225","c1ccc(-c2cccnc2)cc1","InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H","pKaH1",4.8,"not_stated","C=6x10-5, in phosphate buffers, up to 2% in ethanol","O5","Uncertain","K5",,,"pyridine, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",," ethanol" +"perrin1226","c1ccc(-c2ccncc2)cc1","InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H","pKaH1",5.55,"not_stated","C=3x10-4, in phosphate buffers, up to 2% in ethanol","O5","Uncertain","K5",,,"pyridine, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",," ethanol" +"perrin1227","c1ccc(N=Nc2ccccn2)cc1","InChI=1S/C11H9N3/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12-11/h1-9H","pKaH1",2,,,,,"F23",,,"pyridine, 2-phenylazo-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1228","c1ccc(N=Nc2ccncc2)cc1","InChI=1S/C11H9N3/c1-2-4-10(5-3-1)13-14-11-6-8-12-9-7-11/h1-9H","pKaH1",3.5,,,,,"F23",,,"pyridine, 4-phenylazo-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1229","C(#Cc1ccncc1)c1ccccc1","InChI=1S/C13H9N/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13/h1-5,8-11H","pKaH1",4.62,,,"O5","Uncertain","K4",,,"pyridine, 4-phenylethynyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1230","c1ccc(-c2cnc(-c3ccccn3)o2)cc1","InChI=1S/C14H10N2O/c1-2-6-11(7-3-1)13-10-16-14(17-13)12-8-4-5-9-15-12/h1-10H","pKaH1",2.31,,,"O",,"O10",,,"pyridine, 2-(5-phenyl-2-oxazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1231","c1ccc(-c2cnc(-c3cccnc3)o2)cc1","InChI=1S/C14H10N2O/c1-2-5-11(6-3-1)13-10-16-14(17-13)12-7-4-8-15-9-12/h1-10H","pKaH1",3.27,,,"O",,"O10",,,"pyridine, 3-(5-phenyl-2-oxazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1232","c1ccc(-c2cnc(-c3ccncc3)o2)cc1","InChI=1S/C14H10N2O/c1-2-4-11(5-3-1)13-10-16-14(17-13)12-6-8-15-9-7-12/h1-10H","pKaH1",4.18,,,"O",,"O10",,,"pyridine, 4-(5-phenyl-2-oxazolyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1233","c1ccc(CCN2CCCCC2)nc1","InChI=1S/C12H18N2/c1-4-9-14(10-5-1)11-7-12-6-2-3-8-13-12/h2-3,6,8H,1,4-5,7,9-11H2","pKaH1",9.29,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 2-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1233","c1ccc(CCN2CCCCC2)nc1","InChI=1S/C12H18N2/c1-4-9-14(10-5-1)11-7-12-6-2-3-8-13-12/h2-3,6,8H,1,4-5,7,9-11H2","pKaH2",3.59,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 2-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1234","c1cncc(CCN2CCCCC2)c1","InChI=1S/C12H18N2/c1-2-8-14(9-3-1)10-6-12-5-4-7-13-11-12/h4-5,7,11H,1-3,6,8-10H2","pKaH1",8.81,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 3-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1234","c1cncc(CCN2CCCCC2)c1","InChI=1S/C12H18N2/c1-2-8-14(9-3-1)10-6-12-5-4-7-13-11-12/h4-5,7,11H,1-3,6,8-10H2","pKaH2",4.25,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 3-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1235","c1cc(CCN2CCCCC2)ccn1","InChI=1S/C12H18N2/c1-2-9-14(10-3-1)11-6-12-4-7-13-8-5-12/h4-5,7-8H,1-3,6,9-11H2","pKaH1",9.06,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 4-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1235","c1cc(CCN2CCCCC2)ccn1","InChI=1S/C12H18N2/c1-2-9-14(10-3-1)11-6-12-4-7-13-8-5-12/h4-5,7-8H,1-3,6,9-11H2","pKaH2",4.68,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 4-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1236","c1ccc(CN2CCCCC2)nc1","InChI=1S/C11H16N2/c1-4-8-13(9-5-1)10-11-6-2-3-7-12-11/h2-3,6-7H,1,4-5,8-10H2","pKaH1",8.51,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 2-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1236","c1ccc(CN2CCCCC2)nc1","InChI=1S/C11H16N2/c1-4-8-13(9-5-1)10-11-6-2-3-7-12-11/h2-3,6-7H,1,4-5,8-10H2","pKaH2",2.61,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 2-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1237","c1cncc(CN2CCCCC2)c1","InChI=1S/C11H16N2/c1-2-7-13(8-3-1)10-11-5-4-6-12-9-11/h4-6,9H,1-3,7-8,10H2","pKaH1",8.3,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 3-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1237","c1cncc(CN2CCCCC2)c1","InChI=1S/C11H16N2/c1-2-7-13(8-3-1)10-11-5-4-6-12-9-11/h4-6,9H,1-3,7-8,10H2","pKaH2",3.16,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 3-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1238","c1cc(CN2CCCCC2)ccn1","InChI=1S/C11H16N2/c1-2-8-13(9-3-1)10-11-4-6-12-7-5-11/h4-7H,1-3,8-10H2","pKaH1",7.88,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 4-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1238","c1cc(CN2CCCCC2)ccn1","InChI=1S/C11H16N2/c1-2-8-13(9-3-1)10-11-4-6-12-7-5-11/h4-7H,1-3,8-10H2","pKaH2",3.9,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 4-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1239","c1ccc(C2CCCCN2)nc1","InChI=1S/C10H14N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1,3,5,7,10,12H,2,4,6,8H2","pKaH1",9.1,20,"C=0.01, I=0.01 (KCl), “mixed” constants","E","Approximate","B40",,,"pyridine, 2-(2-piperidyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1239","c1ccc(C2CCCCN2)nc1","InChI=1S/C10H14N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1,3,5,7,10,12H,2,4,6,8H2","pKaH2","~2",20,"C=0.01, I=0.01 (KCl), “mixed” constants","E","Uncertain","B40",,,"pyridine, 2-(2-piperidyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1240","CCCc1ccccn1","InChI=1S/C8H11N/c1-2-5-8-6-3-4-7-9-8/h3-4,6-7H,2,5H2,1H3","pKaH1",5.97,25,"C=10-4, 0.05m acetate buffers","O5","Approximate","B130",,,"pyridine, 2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1241","c1ccc(-c2ccccn2)nc1","InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H","pKaH1",4.44,20,"I=0.15, concentration constant","E3bg","Approximate","H38",," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1241","c1ccc(-c2ccccn2)nc1","InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H","pKaH1",4.19,20,"C=0.017","E3bg","Approximate","A39",," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1241","c1ccc(-c2ccccn2)nc1","InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H","pKaH1",4.44,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constant","E3bg","Approximate","K61",," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+0.5", +"perrin1241","c1ccc(-c2ccccn2)nc1","InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H","pKaH1",4.44,25,"C=0.001, I=0.1 (KCl), ""mixed"" constant","E3bg","Approximate","Y1",," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1241","c1ccc(-c2ccccn2)nc1","InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H","pKaH1",4.34,25,"C=0.008. Also list pK from 15 to 50 deg. C in 0.33M KCl","E3dg","Approximate","K60",," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1241","c1ccc(-c2ccccn2)nc1","InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H","pKaH1",4.334,25,"C=0.05. Also give plot of pK versus 1/T","E3dg","Approximate","B36",," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1241","c1ccc(-c2ccccn2)nc1","InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H","pKaH1",4.38,16.5,"C=0.03","E3bg","Approximate","B36",," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1241","c1ccc(-c2ccccn2)nc1","InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H","pKaH2",-0.52,25,"In aq. H2SO4 solutions","O6","Approximate","W23",," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+1","H2SO4" +"perrin1241","c1ccc(-c2ccccn2)nc1","InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H","pKaH1",4.54,0.8,"I=0.005","E3bg","Approximate","H28","Thermodynamic quantities are derived from the results"," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1241","c1ccc(-c2ccccn2)nc1","InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H","pKaH1",4.46,15,"I=0.005","E3bg","Approximate","H28","Thermodynamic quantities are derived from the results"," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1241","c1ccc(-c2ccccn2)nc1","InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H","pKaH1",4.33,25,"I=0.005","E3bg","Approximate","H28","Thermodynamic quantities are derived from the results"," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1241","c1ccc(-c2ccccn2)nc1","InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H","pKaH1",4.26,40,"I=0.005","E3bg","Approximate","H28","Thermodynamic quantities are derived from the results"," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1241","c1ccc(-c2ccccn2)nc1","InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H","pKaH2",-0.15,25,"I=2.2 (HCl + LiCI)","O","Uncertain","K62",," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1242","c1ccc(-c2cccnc2)nc1","InChI=1S/C10H8N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-8H","pKaH1",4.42,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants","E3bg","Approximate","K61",,,"pyridine, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+0.5", +"perrin1242","c1ccc(-c2cccnc2)nc1","InChI=1S/C10H8N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-8H","pKaH2",1.52,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants","E3bg","Uncertain","K61",,,"pyridine, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+0.5", +"perrin1243","c1ccc(-c2ccncc2)nc1","InChI=1S/C10H8N2/c1-2-6-12-10(3-1)9-4-7-11-8-5-9/h1-8H","pKaH1",4.77,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants","E3bg","Approximate","K61",,,"pyridine, 2-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+0.5", +"perrin1243","c1ccc(-c2ccncc2)nc1","InChI=1S/C10H8N2/c1-2-6-12-10(3-1)9-4-7-11-8-5-9/h1-8H","pKaH2",1.19,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants","E3bg","Uncertain","K61",,,"pyridine, 2-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+0.5", +"perrin1244","c1cncc(-c2cccnc2)c1","InChI=1S/C10H8N2/c1-3-9(7-11-5-1)10-4-2-6-12-8-10/h1-8H","pKaH1",4.6,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants","E3bg","Approximate","K61",,,"pyridine, 3-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+0.5", +"perrin1244","c1cncc(-c2cccnc2)c1","InChI=1S/C10H8N2/c1-3-9(7-11-5-1)10-4-2-6-12-8-10/h1-8H","pKaH2",3,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants","E3bg","Uncertain","K61",,,"pyridine, 3-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+0.5", +"perrin1245","c1cncc(-c2ccncc2)c1","InChI=1S/C10H8N2/c1-2-10(8-12-5-1)9-3-6-11-7-4-9/h1-8H","pKaH1",4.85,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants","E3bg","Uncertain","K61",,,"pyridine, 3-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+0.5", +"perrin1245","c1cncc(-c2ccncc2)c1","InChI=1S/C10H8N2/c1-2-10(8-12-5-1)9-3-6-11-7-4-9/h1-8H","pKaH2",3,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants","E3bg","Uncertain","K61",,,"pyridine, 3-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+0.5", +"perrin1246","c1cc(-c2ccncc2)ccn1","InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H","pKaH1",4.82,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants","E3bg","Approximate","K61",,,"pyridine, 4-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1246","c1cc(-c2ccncc2)ccn1","InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H","pKaH2",3.17,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants","E3bg","Approximate","K61",,,"pyridine, 4-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1247","c1ccc(CCN2CCCC2)nc1","InChI=1S/C11H16N2/c1-2-7-12-11(5-1)6-10-13-8-3-4-9-13/h1-2,5,7H,3-4,6,8-10H2","pKaH1",9.39,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 2-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1247","c1ccc(CCN2CCCC2)nc1","InChI=1S/C11H16N2/c1-2-7-12-11(5-1)6-10-13-8-3-4-9-13/h1-2,5,7H,3-4,6,8-10H2","pKaH2",3.6,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 2-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1248","c1cncc(CCN2CCCC2)c1","InChI=1S/C11H16N2/c1-2-8-13(7-1)9-5-11-4-3-6-12-10-11/h3-4,6,10H,1-2,5,7-9H2","pKaH1",9.28,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 3-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1248","c1cncc(CCN2CCCC2)c1","InChI=1S/C11H16N2/c1-2-8-13(7-1)9-5-11-4-3-6-12-10-11/h3-4,6,10H,1-2,5,7-9H2","pKaH2",4.28,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 3-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1249","c1cc(CCN2CCCC2)ccn1","InChI=1S/C11H16N2/c1-2-9-13(8-1)10-5-11-3-6-12-7-4-11/h3-4,6-7H,1-2,5,8-10H2","pKaH1",9.27,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 4-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1249","c1cc(CCN2CCCC2)ccn1","InChI=1S/C11H16N2/c1-2-9-13(8-1)10-5-11-3-6-12-7-4-11/h3-4,6-7H,1-2,5,8-10H2","pKaH2",4.65,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 4-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1250","c1ccc(CN2CCCC2)nc1","InChI=1S/C10H14N2/c1-2-6-11-10(5-1)9-12-7-3-4-8-12/h1-2,5-6H,3-4,7-9H2","pKaH1",8.56,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 2-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1250","c1ccc(CN2CCCC2)nc1","InChI=1S/C10H14N2/c1-2-6-11-10(5-1)9-12-7-3-4-8-12/h1-2,5-6H,3-4,7-9H2","pKaH2",2.54,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 2-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1251","c1cncc(CN2CCCC2)c1","InChI=1S/C10H14N2/c1-2-7-12(6-1)9-10-4-3-5-11-8-10/h3-5,8H,1-2,6-7,9H2","pKaH1",8.36,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 3-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1251","c1cncc(CN2CCCC2)c1","InChI=1S/C10H14N2/c1-2-7-12(6-1)9-10-4-3-5-11-8-10/h3-5,8H,1-2,6-7,9H2","pKaH2",3.14,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 3-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1252","c1cc(CN2CCCC2)ccn1","InChI=1S/C10H14N2/c1-2-8-12(7-1)9-10-3-5-11-6-4-10/h3-6H,1-2,7-9H2","pKaH1",8.16,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 4-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1252","c1cc(CN2CCCC2)ccn1","InChI=1S/C10H14N2/c1-2-8-12(7-1)9-10-3-5-11-6-4-10/h3-6H,1-2,7-9H2","pKaH2",3.38,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",,,"pyridine, 4-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1253","C(=C/c1ccncc1)\c1ccccc1","InChI=1S/C13H11N/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13/h1-11H/b7-6+","pKaH1",5.92,"not_stated","In phosphate buffers, up to 2% in ethanol","O5","Uncertain","K4",,,"pyridine, trans-4-styryl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1254","Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1","InChI=1S/C11H11N3O2S/c12-9-3-5-11(6-4-9)17(15,16)14-10-2-1-7-13-8-10/h1-8,14H,12H2","pKaH1",7.89,,"Corrected from 50% ethanol using calibration curve","E3bg","Uncertain","B47",,,"pyridine, 3-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"AH",,"50% ethanol" +"perrin1254","Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1","InChI=1S/C11H11N3O2S/c12-9-3-5-11(6-4-9)17(15,16)14-10-2-1-7-13-8-10/h1-8,14H,12H2","pKb1",11,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"pyridine, 3-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1254","Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1","InChI=1S/C11H11N3O2S/c12-9-3-5-11(6-4-9)17(15,16)14-10-2-1-7-13-8-10/h1-8,14H,12H2","pKb2",12.4,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"pyridine, 3-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1255","O=S(=O)(O)c1cccnc1","InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)","pKa1",2.9,24,"C=0.04","E3bg","Approximate","J3",,,"pyridine, 3-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1", +"perrin1256","CC1=CCCCN1C","InChI=1S/C7H13N/c1-7-5-3-4-6-8(7)2/h5H,3-4,6H2,1-2H3","pKaH1",11.38,25.5,"C=0.02","E3dg","Approximate","A6",,,"pyridine, 1,4,5,6-tetrahydro-1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1257","CC1=CCCCN1","InChI=1S/C6H11N/c1-6-4-2-3-5-7-6/h4,7H,2-3,5H2,1H3","pKaH1",9.53,24,"C=0.02","E3dg","Approximate","A6",," For pKs of tetra- and penta- methylpyridines in 10% ethanol at 15 deg. C, see ref. I1","pyridine, 1,4,5,6-tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1258","Cc1cc(C)c(C)nc1C","InChI=1S/C9H13N/c1-6-5-7(2)9(4)10-8(6)3/h5H,1-4H3","pKaH1",8.19,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1258","Cc1cc(C)c(C)nc1C","InChI=1S/C9H13N/c1-6-5-7(2)9(4)10-8(6)3/h5H,1-4H3","pKaH1",7.9,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1258","Cc1cc(C)c(C)nc1C","InChI=1S/C9H13N/c1-6-5-7(2)9(4)10-8(6)3/h5H,1-4H3","pKaH1",7.58,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results",,"pyridine, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1259","CNc1c(C)c(C)nc(C)c1C","InChI=1S/C10H16N2/c1-6-8(3)12-9(4)7(2)10(6)11-5/h1-5H3,(H,11,12)","pKaH1",10.46,5.4,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results"," For pKs of trimethylpyridines in 10% ethanol at 15 deg. C, see ref. I1","pyridine, 2,3,5,6-tetramethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1259","CNc1c(C)c(C)nc(C)c1C","InChI=1S/C10H16N2/c1-6-8(3)12-9(4)7(2)10(6)11-5/h1-5H3,(H,11,12)","pKaH1",10.07,20,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results"," For pKs of trimethylpyridines in 10% ethanol at 15 deg. C, see ref. I1","pyridine, 2,3,5,6-tetramethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1259","CNc1c(C)c(C)nc(C)c1C","InChI=1S/C10H16N2/c1-6-8(3)12-9(4)7(2)10(6)11-5/h1-5H3,(H,11,12)","pKaH1",9.7,35,"I between 0.0008 and 0.0057","E3bg","Approximate","E27","Thermodynamic quantities are derived from the results"," For pKs of trimethylpyridines in 10% ethanol at 15 deg. C, see ref. I1","pyridine, 2,3,5,6-tetramethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1260","Cc1cc(C)nc(C)c1","InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3","pKaH1",7.43,25,"C=0.005","E3bg","Approximate","G9",,,"pyridine, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1260","Cc1cc(C)nc(C)c1","InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3","pKaH1",7.43,22,"C=0.005, I=0.005","E3dg","Approximate","P57",,,"pyridine, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+2", +"perrin1260","Cc1cc(C)nc(C)c1","InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3","pKaH1",7.48,20,"C=0.005, I=0.005","E3bg","Approximate","C38",,,"pyridine, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1260","Cc1cc(C)nc(C)c1","InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3","pKaH1",7.59,25,"Purity of commercial samples found to be much lower than expected","No details","Uncertain","B126",,,"pyridine, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1261","C=Cc1ccccn1","InChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h2-6H,1H2","pKaH1",4.98,25,"C=0.01 and 0.02","E3dg","Approximate","L50",,,"pyridine, 2-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1261","C=Cc1ccccn1","InChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h2-6H,1H2","pKaH1",4.92,25,"C=0.05 to 0.08, measured at 30+1 deg. C and corrected to 25 deg. C and zero ionic strength","E3bg","Uncertain","P39",,,"pyridine, 2-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1261","C=Cc1ccccn1","InChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h2-6H,1H2","pKb",9.08,,"No details",,"Uncertain","R11",,,"pyridine, 2-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"B",, +"perrin1262","C=Cc1ccncc1","InChI=1S/C7H7N/c1-2-7-3-5-8-6-4-7/h2-6H,1H2","pKaH1",5.62,25,"C=0.05 to 0.08, measured at 30+1 deg. C and corrected to 25 deg. C and zero ionic strength","E3bg","Uncertain","P39",,,"pyridine, 4-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1263","CC(=O)N[n+]1cc([O-])c(C)c(-c2ccccc2)c1","InChI=1S/C14H14N2O2/c1-10-13(12-6-4-3-5-7-12)8-16(9-14(10)18)15-11(2)17/h3-9H,1-2H3,(H-,15,17,18)","pKaH1",4.1,,"Few details","E3dg","Uncertain","M55",,,"1-Acetylamino-3-hydroxy-4-methyl-5-phenylpyridinium N-betaine","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1263","CC(=O)N[n+]1cc([O-])c(C)c(-c2ccccc2)c1","InChI=1S/C14H14N2O2/c1-10-13(12-6-4-3-5-7-12)8-16(9-14(10)18)15-11(2)17/h3-9H,1-2H3,(H-,15,17,18)","pKa1",6.3,,"Few details","E3dg","Uncertain","M55",,,"1-Acetylamino-3-hydroxy-4-methyl-5-phenylpyridinium N-betaine","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin1264","Cc1c([O-])c[n+](N)cc1-c1ccccc1","InChI=1S/C12H12N2O/c1-9-11(7-14(13)8-12(9)15)10-5-3-2-4-6-10/h2-8H,13H2,1H3","pKaH1",4.9,,"Few details","E3bg","Uncertain","M55",,,"1-Amino-3-hydroxy-4-methyl-5-phenylpyridinium betaine","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1270","CC[N+](C)(CC)Cc1ccccn1.[Br-]","InChI=1S/C11H19N2.BrH/c1-4-13(3,5-2)10-11-8-6-7-9-12-11;/h6-9H,4-5,10H2,1-3H3;1H/q+1;/p-1","pKaH1",3.06,25,"C=0.01, as hydrobromide","E3dg","Uncertain","B14",,,"Diethylmethyl(2-pyridylmethyl)ammonium bromide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1271","CCC1C=[N+](C)CC(CC)C1.[O-][Cl+3]([O-])([O-])[O-]","InChI=1S/C10H20N.ClHO4/c1-4-9-6-10(5-2)8-11(3)7-9;2-1(3,4)5/h7,9-10H,4-6,8H2,1-3H3;(H,2,3,4,5)/q+1;/p-1","pKaH1",9.47,,"No details",,"Uncertain","L20",,,"3,5-Diethyl-1-methyl-2,3,4,5-tetrahydropyridinium perchlorate","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1273","CO[n+]1ccc(N(C)C)cc1.[O-][Cl+3]([O-])([O-])[O-]","InChI=1S/C8H13N2O.ClHO4/c1-9(2)8-4-6-10(11-3)7-5-8;2-1(3,4)5/h4-7H,1-3H3;(H,2,3,4,5)/q+1;/p-1","pKaH1",">11","not_stated","C=0.007","E","Uncertain","G5",,,"4-Dimethylamino-1-methoxypyridinium perchlorate","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1274","CC[N+](C)(C)Cc1ccccn1.[Br-]","InChI=1S/C10H17N2.BrH/c1-4-12(2,3)9-10-7-5-6-8-11-10;/h5-8H,4,9H2,1-3H3;1H/q+1;/p-1","pKaH1",3.05,25,"C=0.01, as hydrobromide","E3dg","Uncertain","B14",,,"Ethyldimethyl(2-pyridylmethyl)ammonium bromide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1276","CNc1cccc[n+]1OC.Cc1ccc(S(=O)(=O)[O-])cc1","InChI=1S/C7H10N2O.C7H8O3S/c1-8-7-5-3-4-6-9(7)10-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,1-2H3;2-5H,1H3,(H,8,9,10)","pKaH1",">11","not_stated","C=0.009","E","Uncertain","G5",,,"1-Methoxy-2-methylaminopyridinium toluene-p-sulphonate","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1277","C[N+]1(Cc2cccnc2)CCCCC1.[Br-]","InChI=1S/C12H19N2.BrH/c1-14(8-3-2-4-9-14)11-12-6-5-7-13-10-12;/h5-7,10H,2-4,8-9,11H2,1H3;1H/q+1;/p-1","pKaH1",3.07,25,"C=0.01, as hydrobromide","E3dg","Uncertain","B14",,,"1-Methyl-1-(3-pyridylmethyl)piperidinium bromide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1278","C[N+]1(Cc2cccnc2)CCCC1.[Br-]","InChI=1S/C11H17N2.BrH/c1-13(7-2-3-8-13)10-11-5-4-6-12-9-11;/h4-6,9H,2-3,7-8,10H2,1H3;1H/q+1;/p-1","pKaH1",3.07,25,"C=0.01, as hydrobromide","E3dg","Uncertain","B14",,,"1-Methyl-1-(3-pyridylmethyl)pyrrolidinium bromide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1279","CCC(=O)N[n+]1cc([O-])c(C)c(-c2ccccc2)c1","InChI=1S/C15H16N2O2/c1-3-15(19)16-17-9-13(11(2)14(18)10-17)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H-,16,18,19)","pKaH1",4.05,,"Few details","E3bg","Uncertain","M55",,,"1-Propionamido-3-hydroxy-4-methyl-5-phenylpyridinium N-betaine","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1279","CCC(=O)N[n+]1cc([O-])c(C)c(-c2ccccc2)c1","InChI=1S/C15H16N2O2/c1-3-15(19)16-17-9-13(11(2)14(18)10-17)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H-,16,18,19)","pKa1",6.2,,"Few details","E3bg","Uncertain","M55",,,"1-Propionamido-3-hydroxy-4-methyl-5-phenylpyridinium N-betaine","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin1280","C[N+](C)(C)CCc1ccccn1.[Br-]","InChI=1S/C10H17N2.BrH/c1-12(2,3)9-7-10-6-4-5-8-11-10;/h4-6,8H,7,9H2,1-3H3;1H/q+1;/p-1","pKaH1",3.48,25,"C=0.01, as hydrobromide","E3bg","Uncertain","B14",,,"Trimethyl(2-(2-pyridyl)ethyl)ammonium bromide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1281","C[N+](C)(C)CCc1cccnc1.[Br-]","InChI=1S/C10H17N2.BrH/c1-12(2,3)8-6-10-5-4-7-11-9-10;/h4-5,7,9H,6,8H2,1-3H3;1H/q+1;/p-1","pKaH1",4.29,25,"C=0.01, as hydrobromide","E3dg","Uncertain","B14",,,"Trimethyl(2-(3-pyridyl)ethyl)ammonium bromide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1282","C[N+](C)(C)Cc1ccccn1.[Br-]","InChI=1S/C9H15N2.BrH/c1-11(2,3)8-9-6-4-5-7-10-9;/h4-7H,8H2,1-3H3;1H/q+1;/p-1","pKaH1",2.63,25,"C=0.01, as hydrobromide","E3dg","Uncertain","B14",,,"Trimethyl(2-pyridylmethyl)ammonium bromide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1283","C[N+](C)(C)Cc1cccnc1.[Br-]","InChI=1S/C9H15N2.BrH/c1-11(2,3)8-9-5-4-6-10-7-9;/h4-7H,8H2,1-3H3;1H/q+1;/p-1","pKaH1",3.04,25,"C=0.01, as hydrobromide","E3dg","Uncertain","B14",,,"Trimethyl(3-pyridylmethyl)ammonium bromide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1284","C[N+](C)(C)Cc1ccncc1.[Br-]","InChI=1S/C9H15N2.BrH/c1-11(2,3)8-9-4-6-10-7-5-9;/h4-7H,8H2,1-3H3;1H/q+1;/p-1","pKaH1",3.18,25,"C=0.01, as hydrobromide","E3dg","Uncertain","B14",,,"Trimethyl(4-pyridylmethyl)ammonium bromide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1285","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKaH1",3.59,20,"C=0.02","E3bg","Approximate","M31",,,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1285","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKa1",10.18,20,"C=0.02","E3bg","Approximate","M31",,,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1285","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKaH1",3.6,,"C=0.02","O",,"C16",,,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1285","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKa1",10.8,,"C=0.02","O",,"C16",,,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1285","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKa1",10.4,25,"C=0.01","E3dg","Uncertain","G16",,,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1285","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKaH1",3.88,5,"C=0.01","O5","Approximate","G47","Thermodynamic quantities are derived from the results",,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1285","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKa1",10.25,5,"C=0.01","O5","Approximate","G47","Thermodynamic quantities are derived from the results",,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1285","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKaH1",3.7,15,"C=0.01","O5","Approximate","G47","Thermodynamic quantities are derived from the results",,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1285","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKa1",10.21,15,"C=0.01","O5","Approximate","G47","Thermodynamic quantities are derived from the results",,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1285","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKaH1",3.56,25,"C=0.01","O5","Approximate","G47","Thermodynamic quantities are derived from the results",,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1285","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKa1",10.17,25,"C=0.01","O5","Approximate","G47","Thermodynamic quantities are derived from the results",,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1285","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKaH1",3.51,30,"C=0.01","O5","Approximate","G47","Thermodynamic quantities are derived from the results",,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1285","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKa1",10.13,30,"C=0.01","O5","Approximate","G47","Thermodynamic quantities are derived from the results",,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1285","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKaH1",3.42,40,"C=0.01","O5","Approximate","G47","Thermodynamic quantities are derived from the results",,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1285","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKa1",10.08,40,"C=0.01","O5","Approximate","G47","Thermodynamic quantities are derived from the results",,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1285","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKaH1",3.39,50,"C=0.01","O5","Approximate","G47","Thermodynamic quantities are derived from the results",,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1285","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKa1",10,50,"C=0.01","O5","Approximate","G47","Thermodynamic quantities are derived from the results",,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1285","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKaH1",3.38,60,"C=0.01","O5","Approximate","G47","Thermodynamic quantities are derived from the results",,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1285","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKa1",9.91,60,"C=0.01","O5","Approximate","G47","Thermodynamic quantities are derived from the results",,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1286","CCCON=Cc1ccccn1","InChI=1S/C9H12N2O/c1-2-7-12-11-8-9-5-3-4-6-10-9/h3-6,8H,2,7H2,1H3","pKaH1",3.56,20,"C=0.005","E3bg","Approximate","M31",,,"pyridine-2-aldoxime, O-n-propyl ether-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1290","O/N=C/c1cccnc1","InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+","pKaH1",4.07,20,"C=0.01","E3bg","Approximate","M31",,,"Pyridine-3-aldoxime","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1290","O/N=C/c1cccnc1","InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+","pKa1",10.39,20,"C=0.01","E3bg","Approximate","M31",,,"Pyridine-3-aldoxime","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin1290","O/N=C/c1cccnc1","InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+","pKaH1",3.94,,"C=0.01","O",,"C16",,,"Pyridine-3-aldoxime","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1290","O/N=C/c1cccnc1","InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+","pKa1",10.32,,"C=0.01","O",,"C16",,,"Pyridine-3-aldoxime","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin1290","O/N=C/c1cccnc1","InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+","pKa1",10.2,25,"C=0.01","E3dg","Uncertain","G16",,,"Pyridine-3-aldoxime","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin1291","CCCON=Cc1cccnc1","InChI=1S/C9H12N2O/c1-2-6-12-11-8-9-4-3-5-10-7-9/h3-5,7-8H,2,6H2,1H3","pKaH1",4.1,20,"C=0.005","E3bg","Approximate","M31",,,"pyridine-3-aldoxime, O-n-propyl ether-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1293","ON=Cc1ccncc1","InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H","pKaH1",4.73,20,"C=0.02","E3bg","Approximate","M31",,,"Pyridine-4-aldoxime","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1293","ON=Cc1ccncc1","InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H","pKa1",10.03,20,"C=0.02","E3bg","Approximate","M31",,,"Pyridine-4-aldoxime","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1293","ON=Cc1ccncc1","InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H","pKaH1",4.58,,"C=0.02","O",,"C16",,,"Pyridine-4-aldoxime","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1293","ON=Cc1ccncc1","InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H","pKa1",9.91,,"C=0.02","O",,"C16",,,"Pyridine-4-aldoxime","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1293","ON=Cc1ccncc1","InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H","pKa1",10.2,25,"C=0.01","E3dg","Uncertain","G16",,,"Pyridine-4-aldoxime","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1294","CCCON=Cc1ccncc1","InChI=1S/C9H12N2O/c1-2-7-12-11-8-9-3-5-10-6-4-9/h3-6,8H,2,7H2,1H3","pKaH1",4.79,20,"C=0.005","E3bg","Approximate","M31",,,"pyridine-4-aldoxime, O-n-propyl ether-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1296","[O-][n+]1ccccc1","InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H","pKaH1",0.79,24,"C=5x10-5, in aq. H2SO4 solutions","O6","Approximate","J3",,,"Pyridine 1-oxide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","24+1","H2SO4" +"perrin1296","[O-][n+]1ccccc1","InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H","pKaH1",0.97,,"C=5x10-5, in aq. H2SO4 solutions","O",,"F24",,,"Pyridine 1-oxide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin1296","[O-][n+]1ccccc1","InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H","pKaH1",0.56,,"C=5x10-5, in aq. H2SO4 solutions","O",,"K36",,,"Pyridine 1-oxide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin1297","CC(=O)Nc1cccc[n+]1[O-]","InChI=1S/C7H8N2O2/c1-6(10)8-7-4-2-3-5-9(7)11/h2-5H,1H3,(H,8,10)","pKaH1",-0.42,"not_stated","C=10-4, in aq. H2SO4 solutions","O6","Uncertain","J20",,,"pyridine, 1-oxide, 2-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1298","CC(=O)Nc1ccc[n+]([O-])c1","InChI=1S/C7H8N2O2/c1-6(10)8-7-3-2-4-9(11)5-7/h2-5H,1H3,(H,8,10)","pKaH1",0.99,"not_stated","C=7x10-5","O","Uncertain","J20",,,"pyridine, 1-oxide, 3-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1299","CC(=O)Nc1cc[n+]([O-])cc1","InChI=1S/C7H8N2O2/c1-6(10)8-7-2-4-9(11)5-3-7/h2-5H,1H3,(H,8,10)","pKaH1",1.59,"not_stated","C=8x10-5","O","Uncertain","J20",,,"pyridine, 1-oxide, 4-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1300","Nc1cccc[n+]1[O-]","InChI=1S/C5H6N2O/c6-5-3-1-2-4-7(5)8/h1-4H,6H2","pKaH1",2.67,"not_stated","C=0.1","E","Uncertain","G5",,,"pyridine, 1-oxide, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1301","Nc1ccc[n+]([O-])c1","InChI=1S/C5H6N2O/c6-5-2-1-3-7(8)4-5/h1-4H,6H2","pKaH1",1.47,24,"C=5x10-5, in aq. H2SO4 solutions","O6","Approximate","J3",,,"pyridine, 1-oxide, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1","H2SO4" +"perrin1301","Nc1ccc[n+]([O-])c1","InChI=1S/C5H6N2O/c6-5-2-1-3-7(8)4-5/h1-4H,6H2","pKaH2",-2.1,24,"C=5x10-5, in aq. H2SO4 solutions","O6","Uncertain","J3",,,"pyridine, 1-oxide, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1","H2SO4" +"perrin1302","Nc1cc[n+]([O-])cc1","InChI=1S/C5H6N2O/c6-5-1-3-7(8)4-2-5/h1-4H,6H2","pKaH1",3.59,24,"C=0.04","E3bg","Approximate","J3",,,"pyridine, 1-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1", +"perrin1302","Nc1cc[n+]([O-])cc1","InChI=1S/C5H6N2O/c6-5-1-3-7(8)4-2-5/h1-4H,6H2","pKaH1",3.69,"not_stated","C=0.008","E","Uncertain","G5",,,"pyridine, 1-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1302","Nc1cc[n+]([O-])cc1","InChI=1S/C5H6N2O/c6-5-1-3-7(8)4-2-5/h1-4H,6H2","pKaH1",3.54,,"C=0.008","O",,"H50",,,"pyridine, 1-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1302","Nc1cc[n+]([O-])cc1","InChI=1S/C5H6N2O/c6-5-1-3-7(8)4-2-5/h1-4H,6H2","pKaH2",-6.27,,"C=0.008","O",,"H50",,,"pyridine, 1-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1303","Nc1cccc(-c2cccc[n+]2[O-])c1","InChI=1S/C11H10N2O/c12-10-5-3-4-9(8-10)11-6-1-2-7-13(11)14/h1-8H,12H2","pKaH1",3.92,"not_stated","C=3x10-5, in phosphate buffers, up to 2% in ethanol","O5","Uncertain","K5",,,"pyridine, 1-oxide, 2-m-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1303","Nc1cccc(-c2cccc[n+]2[O-])c1","InChI=1S/C11H10N2O/c12-10-5-3-4-9(8-10)11-6-1-2-7-13(11)14/h1-8H,12H2","pKaH2",0.2,"not_stated","C=3x10-5, in phosphate buffers, up to 2% in ethanol","O5","Uncertain","K5",,,"pyridine, 1-oxide, 2-m-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1304","Nc1ccc(-c2cccc[n+]2[O-])cc1","InChI=1S/C11H10N2O/c12-10-6-4-9(5-7-10)11-3-1-2-8-13(11)14/h1-8H,12H2","pKaH1",3.82,"not_stated","C=6x10-5, 3x10-5, resp., in phosphate buffers, up to 2% in ethanol","O5","Uncertain","K5",,,"pyridine, 1-oxide, 2-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1304","Nc1ccc(-c2cccc[n+]2[O-])cc1","InChI=1S/C11H10N2O/c12-10-6-4-9(5-7-10)11-3-1-2-8-13(11)14/h1-8H,12H2","pKaH2",0.25,"not_stated","C=6x10-5, 3x10-5, resp., in phosphate buffers, up to 2% in ethanol","O5","Uncertain","K5",,,"pyridine, 1-oxide, 2-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1305","Nc1ccc(-c2cc[n+]([O-])cc2)cc1","InChI=1S/C11H10N2O/c12-11-3-1-9(2-4-11)10-5-7-13(14)8-6-10/h1-8H,12H2","pKaH1",3.64,"not_stated","C=4x10-5, in phosphate buffers, up to 2% ethanol","O5","Uncertain","K5",,,"pyridine, 1-oxide, 4-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"2% ethanol" +"perrin1306","O=C(Nc1cccc[n+]1[O-])c1ccccc1","InChI=1S/C12H10N2O2/c15-12(10-6-2-1-3-7-10)13-11-8-4-5-9-14(11)16/h1-9H,(H,13,15)","pKaH1",-0.44,"not_stated","C=10-4, in aq. H2SO4 solutions","O6","Uncertain","J20",,,"pyridine, 1-oxide, 2-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1307","[O-][n+]1ccc(OCc2ccccc2)cc1","InChI=1S/C12H11NO2/c14-13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11/h1-9H,10H2","pKaH1",1.99,"not_stated","C=0.1","E","Uncertain","G5",,,"pyridine, 1-oxide, 4-benzyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1308","[O-][n+]1ccccc1SCc1ccccc1","InChI=1S/C12H11NOS/c14-13-9-5-4-8-12(13)15-10-11-6-2-1-3-7-11/h1-9H,10H2","pKaH1",-0.23,"not_stated","C=6x10-5, in aq. H2SO4 solutions","O6","Uncertain","J20",,,"pyridine, 1-oxide, 2-benzylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1309","[O-][n+]1ccc(SCc2ccccc2)cc1","InChI=1S/C12H11NOS/c14-13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11/h1-9H,10H2","pKaH1",2.09,"not_stated","C=3x10-5","O","Uncertain","J20",,,"pyridine, 1-oxide, 4-benzylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1310","CCCCOC(=O)c1ccc[n+]([O-])c1","InChI=1S/C10H13NO3/c1-2-3-7-14-10(12)9-5-4-6-11(13)8-9/h4-6,8H,2-3,7H2,1H3","pKaH1",0.03,24,"C=5x10-5, in aq. H2SO4 solutions","O6","Approximate","J3",,,"pyridine, 1-oxide, 3-butoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1","H2SO4" +"perrin1311","O=C(O)c1ccc[n+]([O-])c1","InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)","pKaH1",0.09,24,"C=5x10-5, in aq. H2SO4 solutions","O6","Approximate","J3",,,"pyridine, 1-oxide, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1","H2SO4" +"perrin1311","O=C(O)c1ccc[n+]([O-])c1","InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)","pKaH1",0.74,,"C=5x10-5, in aq. H2SO4 solutions","O",,"F24",,,"pyridine, 1-oxide, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1311","O=C(O)c1ccc[n+]([O-])c1","InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)","pKa1",3.17,,"C=5x10-5, in aq. H2SO4 solutions","O",,"F24",,,"pyridine, 1-oxide, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"H2SO4" +"perrin1311","O=C(O)c1ccc[n+]([O-])c1","InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)","pKa1",2.73,,"No details given","E3b","Uncertain","J2",,,"pyridine, 1-oxide, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1312","O=C(O)c1cc[n+]([O-])cc1","InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)","pKaH1",-0.48,24,"C=5x10-5, in aq. H2SO4 solutions","O6","Approximate","J3",,,"pyridine, 1-oxide, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1","H2SO4" +"perrin1312","O=C(O)c1cc[n+]([O-])cc1","InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)","pKa1",2.86,,"No details given","E3b","Uncertain","J2",,,"pyridine, 1-oxide, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1313","CN(C)c1cccc[n+]1[O-]","InChI=1S/C7H10N2O/c1-8(2)7-5-3-4-6-9(7)10/h3-6H,1-2H3","pKaH1",2.27,"not_stated","I=0.01","E","Uncertain","G5",,,"pyridine, 1-oxide, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1314","CN(C)c1cc[n+]([O-])cc1","InChI=1S/C7H10N2O/c1-8(2)7-3-5-9(10)6-4-7/h3-6H,1-2H3","pKaH1",3.88,"not_stated",,"E","Uncertain","G5",,,"pyridine, 1-oxide, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1315","CCOc1cccc[n+]1[O-]","InChI=1S/C7H9NO2/c1-2-10-7-5-3-4-6-8(7)9/h3-6H,2H2,1H3","pKaH1",1.18,"not_stated","C=7x10-5","O","Uncertain","G5",,,"pyridine, 1-oxide, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1316","[O-][n+]1ccccc1O","InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H","pKaH1",-0.8,"not_stated","C=10-4","O","Uncertain","G5",,,"pyridine, 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1316","[O-][n+]1ccccc1O","InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H","pKa1",5.99,"not_stated","C=0.01","E","Uncertain","G5",,,"pyridine, 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1316","[O-][n+]1ccccc1O","InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H","pKaH1",-0.62,20,"C=0.01","O6","Approximate","A52",,,"pyridine, 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1316","[O-][n+]1ccccc1O","InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H","pKa1",5.97,20,"C=0.01","E3bg","Approximate","A52",,,"pyridine, 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1317","[O-][n+]1ccc(O)cc1","InChI=1S/C5H5NO2/c7-5-1-3-6(8)4-2-5/h1-4,7H","pKaH1",2.3,24,"C=0.04","E3bg","Approximate","J3",,,"pyridine, 1-oxide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1", +"perrin1317","[O-][n+]1ccc(O)cc1","InChI=1S/C5H5NO2/c7-5-1-3-6(8)4-2-5/h1-4,7H","pKaH1",2.45,"not_stated","C=0.1","E","Uncertain","G5",,,"pyridine, 1-oxide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1317","[O-][n+]1ccc(O)cc1","InChI=1S/C5H5NO2/c7-5-1-3-6(8)4-2-5/h1-4,7H","pKa1",5.76,,"No details given","E3b","Uncertain","J2",,,"pyridine, 1-oxide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1318","[O-][n+]1ccccc1S","InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H","pKaH1","<0.5",20,,"E3bg","Uncertain","A52",,,"pyridine, 1-oxide, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1318","[O-][n+]1ccccc1S","InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H","pKa1",4.58,20,,"E3bg","Approximate","A52",,,"pyridine, 1-oxide, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","20 (assumed)", +"perrin1319","COc1cccc[n+]1[O-]","InChI=1S/C6H7NO2/c1-9-6-4-2-3-5-7(6)8/h2-5H,1H3","pKaH1",1.23,"not_stated","C=7x10-5","O","Uncertain","G5",,,"pyridine, 1-oxide, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1320","COc1cc[n+]([O-])cc1","InChI=1S/C6H7NO2/c1-9-6-2-4-7(8)5-3-6/h2-5H,1H3","pKaH1",2.05,"not_stated","C=0.1","E","Uncertain","G5",,,"pyridine, 1-oxide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1321","Cc1ccc[n+]([O-])c1","InChI=1S/C6H7NO/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","pKaH1",1.08,24,"C=5x10-5, in aq. H2SO4 solutions","O6","Approximate","J3",,,"pyridine, 1-oxide, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1","H2SO4" +"perrin1322","Cc1cc[n+]([O-])cc1","InChI=1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","pKaH1",1.29,24,"C=5x10-5, in aq. H2SO4 solutions","O6","Approximate","J3",,,"pyridine, 1-oxide, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1","H2SO4" +"perrin1323","CC(=O)N(C)c1cccc[n+]1[O-]","InChI=1S/C8H10N2O2/c1-7(11)9(2)8-5-3-4-6-10(8)12/h3-6H,1-2H3","pKaH1",-1.02,"not_stated","C=10-4, in aq. H2SO4 solutions","O6","Uncertain","J20",,,"pyridine, 1-oxide, 2-(N-methylacetamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1324","CC(=O)N(C)c1cc[n+]([O-])cc1","InChI=1S/C8H10N2O2/c1-7(11)9(2)8-3-5-10(12)6-4-8/h3-6H,1-2H3","pKaH1",1.36,"not_stated","C=9x10-5","O","Uncertain","J20",,,"pyridine, 1-oxide, 4-(N-methylacetamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1325","CNc1cccc[n+]1[O-]","InChI=1S/C6H8N2O/c1-7-6-4-2-3-5-8(6)9/h2-5,7H,1H3","pKaH1",2.61,"not_stated","C=0.009","E","Uncertain","G5",,,"pyridine, 1-oxide, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1326","CNc1cc[n+]([O-])cc1","InChI=1S/C6H8N2O/c1-7-6-2-4-8(9)5-3-6/h2-5,7H,1H3","pKaH1",3.85,"not_stated","C=0.007","E","Uncertain","G5",,,"pyridine, 1-oxide, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1327","CN(C(=O)c1ccccc1)c1cccc[n+]1[O-]","InChI=1S/C13H12N2O2/c1-14(12-9-5-6-10-15(12)17)13(16)11-7-3-2-4-8-11/h2-10H,1H3","pKaH1",-1.39,"not_stated","C=6x10-5, in aq. H2SO4 solutions","O6","Uncertain","J20",,,"pyridine, 1-oxide, 2-(N-methylbenzamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1328","CN(C(=O)c1ccccc1)c1cc[n+]([O-])cc1","InChI=1S/C13H12N2O2/c1-14(12-7-9-15(17)10-8-12)13(16)11-5-3-2-4-6-11/h2-10H,1H3","pKaH1",1.7,"not_stated","C=8x10-5","O","Uncertain","J20",,,"pyridine, 1-oxide, 4-(N-methylbenzamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1329","O=[N+]([O-])c1cc[n+]([O-])cc1","InChI=1S/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H","pKaH1",-1.7,24,"C=5x10-5, in aq. H2SO4 solutions","O6","Uncertain","J3",,,"pyridine, 1-oxide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1","H2SO4" +"perrin1330","O=[N+]([O-])c1cccc(-c2cccc[n+]2[O-])c1","InChI=1S/C11H8N2O3/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16/h1-8H","pKaH1",0.26,"not_stated","C=3x10-5, in phosphate buffers, up to 2% in ethanol","O5","Uncertain","K5",,,"pyridine, 1-oxide, 2-m-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1331","O=[N+]([O-])c1ccc(-c2cccc[n+]2[O-])cc1","InChI=1S/C11H8N2O3/c14-12-8-2-1-3-11(12)9-4-6-10(7-5-9)13(15)16/h1-8H","pKaH1",0.28,"not_stated","C=3x10-5, in phosphate buffers, up to 2% in ethanol","O5","Uncertain","K5",,,"pyridine, 1-oxide, 2-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1332","O=[N+]([O-])c1cccc(-c2ccc[n+]([O-])c2)c1","InChI=1S/C11H8N2O3/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8H","pKaH1",0.47,"not_stated","C=2x10-5, in phosphate buffers, up to 2% in ethanol","O5","Uncertain","K5",,,"pyridine, 1-oxide, 3-m-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1333","O=[N+]([O-])c1cccc(-c2cc[n+]([O-])cc2)c1","InChI=1S/C11H8N2O3/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15)16/h1-8H","pKaH1",0.58,"not_stated","C=2x10-5, in phosphate buffers, up to 2% in ethanol","O5","Uncertain","K5",,,"pyridine, 1-oxide, 4-m-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1333a","O=[N+]([O-])c1ccc(-c2cc[n+]([O-])cc2)cc1","InChI=1S/C11H8N2O3/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H","pKaH1",0.58,"not_stated","C=3x10-5, in phosphate buffers, up to 2% in ethanol","O5","Uncertain","K5",,,"pyridine, 1-oxide, 4-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1334","[O-][n+]1ccccc1-c1ccccc1","InChI=1S/C11H9NO/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H","pKaH1",0.77,"not_stated","C=5x10-5, in phosphate buffers, up to 2% in ethanol","O5","Uncertain","K5",,,"pyridine, 1-oxide, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1335","[O-][n+]1cccc(-c2ccccc2)c1","InChI=1S/C11H9NO/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H","pKaH1",0.74,"not_stated","C=2x10-5, in phosphate buffers, up to 2% in ethanol","O5","Uncertain","K5",,,"pyridine, 1-oxide, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1336","[O-][n+]1ccc(-c2ccccc2)cc1","InChI=1S/C11H9NO/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H","pKaH1",0.83,"not_stated","C=3x10-5, in phosphate buffers, up to 2% in ethanol","O5","Uncertain","K5",,,"pyridine, 1-oxide, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin1337","c1cc[nH]c1","InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H","pKaH1",-3.8,,"Using special acidity function based on methylpyrroles","O6","Uncertain","C25a",," Other measurements: N5","Pyrrole","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1337","c1cc[nH]c1","InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H","pKa1",16.5,,"Taking pK=16 for methanol","O","Very uncertain","M3",," Other measurements: N5","Pyrrole","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",,"for methanol" +"perrin1338","NCc1ccc[nH]1","InChI=1S/C5H8N2/c6-4-5-2-1-3-7-5/h1-3,7H,4,6H2","pKb",5.05,,"No details of temp. or concn","E, h","Uncertain","C53",,,"pyrrole, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin1339","O=C(O)c1ccc[nH]1","InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)","pKb1",12.52,,,"E3bh","Uncertain","M1",,,"pyrrole, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin1339","O=C(O)c1ccc[nH]1","InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)","pKa1",4.38,,,"E3bh","Uncertain","M1",,,"pyrrole, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1340","Cc1c[nH]c(C)c1","InChI=1S/C6H9N/c1-5-3-6(2)7-4-5/h3-4,7H,1-2H3","pKaH1",1.98,,"Insufficient details","O5","Uncertain","A3",,,"pyrrole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1340","Cc1c[nH]c(C)c1","InChI=1S/C6H9N/c1-5-3-6(2)7-4-5/h3-4,7H,1-2H3","pKaH1",2.55,,"Insufficient details","O2","Uncertain","C25a",,,"pyrrole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1340a","Cc1ccc(C)[nH]1","InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3","pKaH1",-0.71,,,"O6","Uncertain","C25a",,,"pyrrole, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1340b","Cc1c[nH]cc1C","InChI=1S/C6H9N/c1-5-3-7-4-6(5)2/h3-4,7H,1-2H3","pKaH1",0.66,,,"O2","Uncertain","C25a",,,"pyrrole, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1341","CCc1c(C)c[nH]c1C","InChI=1S/C8H13N/c1-4-8-6(2)5-9-7(8)3/h5,9H,4H2,1-3H3","pKaH1",3.54,,"Insufficient details","O5","Uncertain","A3",,,"pyrrole, 3-ethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1341a","Cn1cccc1","InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3","pKaH1",-2.9,,"Using special acidity function based on methylpyrroles","O6","Uncertain","C25a",,,"pyrrole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1341b","Cc1ccc[nH]1","InChI=1S/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H3","pKaH1",-0.21,,,"O6","Uncertain","C25a",,,"pyrrole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1341c","Cc1cc[nH]c1","InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3","pKaH1",-1,,,"O6","Uncertain","C25a",,,"pyrrole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1342","Cc1[nH]c(C)c(C)c1C","InChI=1S/C8H13N/c1-5-6(2)8(4)9-7(5)3/h9H,1-4H3","pKaH1",3.77,,"Insufficient details","O5","Uncertain","A3",,,"pyrrole, 2,3,4,5-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1343","Cc1ccc(C)n1C","InChI=1S/C7H11N/c1-6-4-5-7(2)8(6)3/h4-5H,1-3H3","pKaH1",-0.24,,,"O6","Uncertain","C25a",,,"pyrrole, 1,2,5 trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1343a","Cc1c[nH]c(C)c1C","InChI=1S/C7H11N/c1-5-4-8-7(3)6(5)2/h4,8H,1-3H3","pKaH1",3.94,,"Insufficient details","O5","Uncertain","A3",,,"pyrrole, 2,3,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1343b","Cc1cc(C)c(C)[nH]1","InChI=1S/C7H11N/c1-5-4-6(2)8-7(5)3/h4,8H,1-3H3","pKaH1",2,,,"O2","Uncertain","C25a",,,"pyrrole, 2,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1344","C1CCNC1","InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2","pKaH1",11.27,25,"C=0.001 to 0.01","E3b","Approximate","S39",,,"Pyrrolidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1344","C1CCNC1","InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2","pKaH1",11.08,35,"C=0.001 to 0.01","E3b","Approximate","S39",,,"Pyrrolidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1344","C1CCNC1","InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2","pKaH1",10.96,25.6,"I=0.005","O5","Approximate","P37",,,"Pyrrolidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1344","C1CCNC1","InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2","pKaH1",11.1,,"No details",,"Uncertain","M26",,,"Pyrrolidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1344","C1CCNC1","InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2","pKaH1",11.22,,"No details",,"Uncertain","H6",,,"Pyrrolidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1344","C1CCNC1","InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2","pKb",2.89,,"No details of temp. or concn","E, h","Uncertain","C53",,,"Pyrrolidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"B",, +"perrin1345","NC1CC(=O)NC1=O","InChI=1S/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)","pKaH1",5.9,,"No details","E3bg","Uncertain","S63",,,"pyrrolidine, 3-amino-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1345","NC1CC(=O)NC1=O","InChI=1S/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)","pKa1",9,,"No details","E3bg","Uncertain","S63",,,"pyrrolidine, 3-amino-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1346","NCCN1CCCC1","InChI=1S/C6H14N2/c7-3-6-8-4-1-2-5-8/h1-7H2","pKaH1",9.74,30,"See ref. G28","E3bg","Approximate","R12",,,"pyrroidine, 1-(2-aminoethyl)-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1346","NCCN1CCCC1","InChI=1S/C6H14N2/c7-3-6-8-4-1-2-5-8/h1-7H2","pKaH2",6.56,30,"See ref. G28","E3bg","Approximate","R12",,,"pyrroidine, 1-(2-aminoethyl)-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1347","c1ccc(CN2CCCC2)cc1","InChI=1S/C11H15N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-3,6-7H,4-5,8-10H2","pKb",4.49,,"No details of temp. or concn","E, h","Uncertain","C53",,,"pyrrolidine, 1-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"B",, +"perrin1348","c1ccc(CC2CCCN2)cc1","InChI=1S/C11H15N/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h1-3,5-6,11-12H,4,7-9H2","pKaH1",10.31,25,"C=0.02","E3dh","Approximate","S69",,,"pyrrolidine, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1349","CCCCN1CCCC1","InChI=1S/C8H17N/c1-2-3-6-9-7-4-5-8-9/h2-8H2,1H3","pKb",3.64,,"No details of temp. or concn","E, h","Uncertain","C53",,,"pyrrolidine, 1-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin1350","CCCCN1CCCC1C","InChI=1S/C9H19N/c1-3-4-7-10-8-5-6-9(10)2/h9H,3-8H2,1-2H3","pKaH1",10.61,27,"C=0.02","E3dg","Approximate","A6",,,"pyrrolidine, 1-n-butyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1351","CCCCC1CCCN1C","InChI=1S/C9H19N/c1-3-4-6-9-7-5-8-10(9)2/h9H,3-8H2,1-2H3","pKaH1",10.2,25,"C=0.02","E3dg","Approximate","A6",,,"pyrrolidine, 2-n-butyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1351","CCCCC1CCCN1C","InChI=1S/C9H19N/c1-3-4-6-9-7-5-8-10(9)2/h9H,3-8H2,1-2H3","pKb",4.22,,"No details of temp. or concn","E3bh","Uncertain","C52",,,"pyrrolidine, 2-n-butyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin1352","NC(=O)C1CCCN1","InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)","pKaH1",8.82,"not_stated","I=0.2, ""mixed"" constant","E3bg","Uncertain","C19",,,"pyrrolidine, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1353","Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1","InChI=1S/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2","pKaH1",8.77,25,"C between 0.002 and 0.01, as phosphate","E3bg","Uncertain","L54",,,"pyrrolidine, 1-(4-p-chlorophenyl)-3-phenyl)but-2-enyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1354","N#CCN1CCCC1","InChI=1S/C6H10N2/c7-3-6-8-4-1-2-5-8/h1-2,4-6H2","pKaH1",4.8,,"No details given",,"Uncertain","M26",,,"pyrrolidine, 1-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1355","C1CCC(N2CCCC2)CC1","InChI=1S/C10H19N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h10H,1-9H2","pKb",3.3,,"No details of temp. or concn","E, h","Uncertain","C53",,,"pyrrolidine, 1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"B",, +"perrin1356","C1CCC(C2CCCN2)CC1","InChI=1S/C10H19N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h9-11H,1-8H2","pKaH1",10.76,25,"C=0.02","E3dh","Approximate","S69",,,"pyrrolidine, 2-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1357","CC1CCCN1C","InChI=1S/C6H13N/c1-6-4-3-5-7(6)2/h6H,3-5H2,1-2H3","pKaH1",10.2,26,"C=0.02","E3dg","Approximate","A6",,,"pyrrolidine, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1357","CC1CCCN1C","InChI=1S/C6H13N/c1-6-4-3-5-7(6)2/h6H,3-5H2,1-2H3","pKb",4.22,,"No details of temp. or concn","E3dh","Uncertain","C52",,,"pyrrolidine, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin1358","CN(C)CCN1CCCC1","InChI=1S/C8H18N2/c1-9(2)7-8-10-5-3-4-6-10/h3-8H2,1-2H3","pKaH1",9.439,25,"C~0.03, I=0.04 to 0.2","E3bg, R4","Approximate","F36",,,"pyrrolidine, 1-(2-dimethylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1358","CN(C)CCN1CCCC1","InChI=1S/C8H18N2/c1-9(2)7-8-10-5-3-4-6-10/h3-8H2,1-2H3","pKaH2",5.977,25,"C~0.03, I=0.04 to 0.2","E3bg, R4","Approximate","F36",,,"pyrrolidine, 1-(2-dimethylamino)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1359","CCC1CCCN1","InChI=1S/C6H13N/c1-2-6-4-3-5-7-6/h6-7H,2-5H2,1H3","pKb",3.57,,"No details of temp. or concn","E, h","Uncertain","C53",,,"pyrrolidine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"B",, +"perrin1360","CCN1CCCC1C","InChI=1S/C7H15N/c1-3-8-6-4-5-7(8)2/h7H,3-6H2,1-2H3","pKaH1",10.56,27,"C=0.02","E3dg","Approximate","A6",,,"pyrrolidine, 1-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1361","CCC1CCCN1C","InChI=1S/C7H15N/c1-3-7-5-4-6-8(7)2/h7H,3-6H2,1-2H3","pKb",4.22,,"No details of temp. or concn","E3dh","Uncertain","C52",,,"pyrrolidine, 2-ethyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"B",, +"perrin1362","OC(CN1CCCC1)CN1CCCC1","InChI=1S/C11H22N2O/c14-11(9-12-5-1-2-6-12)10-13-7-3-4-8-13/h11,14H,1-10H2","pKaH1",9.73,25,"C=0.005","E3bg","Approximate","G8",,,"pyrrolidine, 1-(2-hydroxy-3-pyrrolidin-1-yl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1362","OC(CN1CCCC1)CN1CCCC1","InChI=1S/C11H22N2O/c14-11(9-12-5-1-2-6-12)10-13-7-3-4-8-13/h11,14H,1-10H2","pKaH2",7.75,25,"C=0.005","E3bg","Approximate","G8",,,"pyrrolidine, 1-(2-hydroxy-3-pyrrolidin-1-yl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1363","COc1ccc(C2CCCN2C)cc1","InChI=1S/C12H17NO/c1-13-9-3-4-12(13)10-5-7-11(14-2)8-6-10/h5-8,12H,3-4,9H2,1-2H3","pKb",5.1,,"No details of temp. or concn","E3dh","Uncertain","C52",,,"pyrrolidine, 2-(p-methoxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin1364","CN1CCCC1","InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3","pKaH1",10.32,25,"C=0.02","E3dh","Approximate","A6",,,"pyrrolidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1364","CN1CCCC1","InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3","pKaH1",10.46,25,"C=0.001 to 0.01","E3bg","Approximate","S39",,,"pyrrolidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1364","CN1CCCC1","InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3","pKb",3.82,,"No details of temp. or concn","E3dh","Uncertain","C52",,,"pyrrolidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"B",, +"perrin1365","CN1CCCC1c1ccccc1","InChI=1S/C11H15N/c1-12-9-5-8-11(12)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3","pKb",5.2,,"No details of temp. or concn","E3dh","Uncertain","C52",,,"pyrrolidine, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin1366","CCCC1CCCN1C","InChI=1S/C8H17N/c1-3-5-8-6-4-7-9(8)2/h8H,3-7H2,1-2H3","pKb",4.22,,"No details of temp. or concn","E3dh","Uncertain","C52",,,"pyrrolidine, 1-methyl-2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin1367","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH1",8.13,0,"C=0.05 to 0.1","E3bg","Approximate","F28",," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1367","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH2",3.55,0,"C=0.5 to 1, “mixed” constant","E3bg","Uncertain","F28",," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1367","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH1",7.94,25,"C=0.05 to 0.1","E3bg","Approximate","F28",," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1367","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH2",3.41,25,"C=0.5 to 1, “mixed” constant","E3bg","Uncertain","F28",," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1367","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH1",7.65,40,"C=0.05 to 0.1","E3bg","Approximate","F28",," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1367","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH2",3.22,40,"C=0.5 to 1, “mixed” constant","E3bg","Uncertain","F28",," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1367","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKb",6.05,,"No details of temp. or concn","E, h","Uncertain","C53",," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"B",, +"perrin1367","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH1",8.04,15,"C=0.025 to 0.05","O2","Uncertain","K47",," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1367","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH2",3.24,15,"C=0.025 to 0.05","O2","Uncertain","K47",," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1367","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH1",7.37,24,"pH-dependence of distribution between t-amyl alcohol and water",,"Uncertain","B6",," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH","24+2", +"perrin1367","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH1",8,"not_stated","C=0.008","E3bg","Uncertain","N69",," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1367","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH1",7.66,26,"C=1.33, “mixed” constants","E3bh","Uncertain","L60",," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1367","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH2",2.87,26,"C=1.33, “mixed” constants","E3bh","Uncertain","L60",," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1368","c1ccc(N2CCCC2)cc1","InChI=1S/C10H13N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-3,6-7H,4-5,8-9H2","pKb",9.7,,"No details of temp. or concn","E, h","Uncertain","C53",,,"pyrrolidine, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"B",, +"perrin1369","c1ccc(C2CCCN2)cc1","InChI=1S/C10H13N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-3,5-6,10-11H,4,7-8H2","pKb",4.4,,"No details of temp. or concn","E, h","Uncertain","C53",,,"pyrrolidine, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"B",, +"perrin1370","C1CCN(CCN2CCCC2)C1","InChI=1S/C10H20N2/c1-2-6-11(5-1)9-10-12-7-3-4-8-12/h1-10H2","pKaH1",9.47,25,"C=0.005","E3bg","Approximate","G8",,,"pyrrolidine, 1-(2-pyrrolidin-1-yl)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1370","C1CCN(CCN2CCCC2)C1","InChI=1S/C10H20N2/c1-2-6-11(5-1)9-10-12-7-3-4-8-12/h1-10H2","pKaH2",6.3,25,"C=0.005","E3bg","Approximate","G8",,,"pyrrolidine, 1-(2-pyrrolidin-1-yl)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1372","c1csc(C2CCCN2)c1","InChI=1S/C8H11NS/c1-3-7(9-5-1)8-4-2-6-10-8/h2,4,6-7,9H,1,3,5H2","pKaH1",9.35,"not_stated","T and C not stated","E3dh","Uncertain","K33",,,"pyrrolidine, 2-(2-thienyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1373","Cc1ccc(N2CCCC2)cc1","InChI=1S/C11H15N/c1-10-4-6-11(7-5-10)12-8-2-3-9-12/h4-7H,2-3,8-9H2,1H3","pKb",9.3,,"No details of temp. or concn","E, h","Uncertain","C53",,,"pyrrolidine, 1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin1374","Cc1ccc(C2CCCN2)cc1","InChI=1S/C11H15N/c1-9-4-6-10(7-5-9)11-3-2-8-12-11/h4-7,11-12H,2-3,8H2,1H3","pKaH1",9.95,25,"C=0.02","E3dh","Approximate","S69",,,"pyrrolidine, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1378","CC1C=[N+](C)CC1C.[O-][Cl+3]([O-])([O-])[O-]","InChI=1S/C7H14N.ClHO4/c1-6-4-8(3)5-7(6)2;2-1(3,4)5/h4,6-7H,5H2,1-3H3;(H,2,3,4,5)/q+1;/p-1","pKaH1",9.6,,"No details",,"Uncertain","L17",,,"1,3,4-Trimethyl-1-pyrrolinium, perchlorate-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1379","C1=C(Cc2ccccc2)NCC1","InChI=1S/C11H13N/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h1-3,5-7,12H,4,8-9H2","pKaH1",7.06,25,"C=0.02, potential drifted steadily","E3dh","Uncertain","S69",,,"2-Pyrroline, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1380","CCCCC1=CCCN1C","InChI=1S/C9H17N/c1-3-4-6-9-7-5-8-10(9)2/h7H,3-6,8H2,1-2H3","pKaH1",11.84,26,"C=0.02","E3dg","Approximate","A6",,,"2-Pyrroline, 2-n-butyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1381","C1=C(C2CCCCC2)NCC1","InChI=1S/C10H17N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h7,9,11H,1-6,8H2","pKaH1",7.91,25,"C=0.02","E3dg","Approximate","S69",,,"2-Pyrroline, 2-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1382","CC1=CCCN1C","InChI=1S/C6H11N/c1-6-4-3-5-7(6)2/h4H,3,5H2,1-2H3","pKaH1",11.9,25,"C=0.02","E3dg","Approximate","A6",,,"2-Pyrroline, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1383","CCC1=CCCN1","InChI=1S/C6H11N/c1-2-6-4-3-5-7-6/h4,7H,2-3,5H2,1H3","pKb",6.57,,"No details of temp. or concn","E, h","Uncertain","C53",,,"2-Pyrroline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin1383","CCC1=CCCN1","InChI=1S/C6H11N/c1-2-6-4-3-5-7-6/h4,7H,2-3,5H2,1H3","pKa1",7.87,25,"C=0.02","E3dg","Approximate","A6",,,"2-Pyrroline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1384","CCN1CCC=C1C","InChI=1S/C7H13N/c1-3-8-6-4-5-7(8)2/h5H,3-4,6H2,1-2H3","pKaH1",11.84,27,"C=0.02","E3dg","Approximate","A6",,,"2-Pyrroline, 1-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1385","C1=C(c2ccccc2)NCC1","InChI=1S/C10H11N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-3,5-7,11H,4,8H2","pKaH1","6.69 to 6.84",25,"C=0.02","E3dg","Uncertain","S69",,,"2-Pyrroline, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1386","Cc1ccc(C2=CCCN2)cc1","InChI=1S/C11H13N/c1-9-4-6-10(7-5-9)11-3-2-8-12-11/h3-7,12H,2,8H2,1H3","pKaH1",7.55,25,"C=0.02","E3dg","Approximate","S69",,,"2-Pyrroline, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1387","CN1CC=CC1","InChI=1S/C5H9N/c1-6-4-2-3-5-6/h2-3H,4-5H2,1H3","pKaH1",9.88,25,"C=0.02","E3dg","Approximate","A6",,,"3-Pyrroline, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1388","NCCNCc1cccs1","InChI=1S/C7H12N2S/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2","pKaH1",9.77,20,"C=0.01, I=0.1 (Kcl), “mixed” constants","E3bg","Approximate","H59",,,"thiopene, 2-(2-aminoethylaminomethyl)-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1388","NCCNCc1cccs1","InChI=1S/C7H12N2S/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2","pKaH2",6.29,20,"C=0.01, I=0.1 (Kcl), “mixed” constants","E3bg","Approximate","H59",,,"thiopene, 2-(2-aminoethylaminomethyl)-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1389","NCc1cccs1","InChI=1S/C5H7NS/c6-4-5-2-1-3-7-5/h1-3H,4,6H2","pKaH1",8.92,30,"I=1, “mixed” constant","E3bg","Uncertain","G35",,,"thiopene, 2-aminomethyl-","['manual_no_smiles']",1,,"perrin",,"AH","30?", +"perrin1390","CC1=CC(C)=NCCN1","InChI=1S/C7H12N2/c1-6-5-7(2)9-4-3-8-6/h5,8H,3-4H2,1-2H3","pKaH1",13.4,25,"I=0.019 to 0.025, f+/- assumed equal to f+/-(KCl)","E3ag","Uncertain","S29",,,"1,4-Diazacyclohepta-4,6-diene, 5,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1391","C1CNCCNC1","InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2","pKaH1",10.65,10.1,,"E3bg","Approximate","P1","Thermodynamic quantities are derived from the results",,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1391","C1CNCCNC1","InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2","pKaH2",6.89,10.1,,"E3bg","Uncertain","P1","Thermodynamic quantities are derived from the results",,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1391","C1CNCCNC1","InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2","pKaH1",10.41,20.2,,"E3bg","Approximate","P1","Thermodynamic quantities are derived from the results",,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1391","C1CNCCNC1","InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2","pKaH2",6.7,20.2,,"E3bg","Uncertain","P1","Thermodynamic quantities are derived from the results",,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1391","C1CNCCNC1","InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2","pKaH1",10.09,29.7,,"E3bg","Approximate","P1","Thermodynamic quantities are derived from the results",,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1391","C1CNCCNC1","InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2","pKaH2",6.67,29.7,,"E3bg","Uncertain","P1","Thermodynamic quantities are derived from the results",,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1391","C1CNCCNC1","InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2","pKaH1",9.86,40,,"E3bg","Approximate","P1","Thermodynamic quantities are derived from the results",,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1391","C1CNCCNC1","InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2","pKaH2",6.28,40,,"E3bg","Uncertain","P1","Thermodynamic quantities are derived from the results",,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1392","O=[N+]([O-])N=C1NCCCN1","InChI=1S/C4H8N4O2/c9-8(10)7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)","pKaH1",-0.71,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","B83",,,"1,3-Diazacyclohexane, 2-nitrimino-","['manual_no_smiles']",1,,"perrin",,"AH",,"H2SO4" +"perrin1393","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",6.953,25,"(c) I=0.04 to 0.11","E3bh, R4","Reliable","K32",,,"Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1393","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",7.2,20,"I=0.15, concentration constant","E3bg","Approximate","H40",,,"Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1393","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",7.6,2,"C=0.12, as nitrate, ""mixed"" constant","E3bg","Approximate","M33",,,"Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","2.0+0.5", +"perrin1393","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",7.1,25,"C=0.12, as nitrate, ""mixed"" constant","E3bg","Approximate","M33",,,"Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+0.5", +"perrin1393","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",7.12,27,"I=0.15(NaClO4), ""mixed"" constant","E3bg","Approximate","B110",,,"Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1393","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",7.63,0,"I=0.135, ""mixed"" constant","E3bg","Approximate","M45",,,"Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1393","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",7.09,25,"I=0.135, ""mixed"" constant","E3bg","Approximate","M45",,,"Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1393","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",6.92,35,"I=0.15, ""mixed"" constant","E3bg","Approximate","L35",,,"Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1393","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",7.5,4.5,"As nitrate, I=0.16, ""mixed"" constant","E3bg","Approximate","E6",,,"Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1393","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",7.11,23,"As nitrate, I=0.16, ""mixed"" constant","E3bg","Approximate","E6",,,"Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1393","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",6.92,23,"As nitrate, I=0.01","E3bg","Approximate","E6",,,"Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1393","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",7.31,15,"I=0.15, ""mixed' constant","E3bg","Approximate","T4",,,"Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1393","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",7.12,25,"I=0.15, ""mixed' constant","E3bg","Approximate","T4",,,"Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1393","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",6.93,35,"I=0.15, ""mixed' constant","E3bg","Approximate","T4",,,"Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1393","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",7.65,25,"In D2O, I=0.11, ""mixed"" constant, taking pH of 0.1 M NaCl, 0.01M DCl, in D2O as 1.70","E3bg","Approximate","L43",,,"Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"D2O" +"perrin1393","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKa1",14.52,25,"From hydrolytic equilibria, I=0.5(NaCl)","O7","Uncertain","W3",,,"Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin1394","CC(=O)OCCc1c[nH]cn1","InChI=1S/C7H10N2O2/c1-6(10)11-3-2-7-4-8-5-9-7/h4-5H,2-3H2,1H3,(H,8,9)","pKaH1",6.97,26,"I=0.1 (KCl), ""mixed"" constant","E3bg","Approximate","B137",,,"imidazole, 4-(2-acetoxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1394","CC(=O)OCCc1c[nH]cn1","InChI=1S/C7H10N2O2/c1-6(10)11-3-2-7-4-8-5-9-7/h4-5H,2-3H2,1H3,(H,8,9)","pKaH1",6.06,78,"I=0.1 (KCl), ""mixed"" constant","E3bg","Uncertain","B137",,,"imidazole, 4-(2-acetoxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1395","CC(=O)n1ccnc1","InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3","pKaH1",3.6,25,"I=0.2(NaCl), from rate of hydrolysis versus pH","Kin","Uncertain","J8",,,"imidazole, N-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",9.8,25,"C=0.003, I=0.015, ""mixed"" constants","E3bg","Approximate","H55",," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",5.94,25,"C=0.003, I=0.015, ""mixed"" constants","E3bg","Approximate","H55",," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",10.5,0,"I=0.135, ""mixed"" constant","E3bg","Uncertain","M45",," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",6.63,0,"I=0.135, ""mixed"" constant","E3bg","Uncertain","M45",," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",9.88,25,"I=0.135, ""mixed"" constant","E3bg","Uncertain","M45",," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",6.13,25,"I=0.135, ""mixed"" constant","E3bg","Uncertain","M45",," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",10.35,10,"I=0.135, ""mixed"" constant","E3bg","Approximate","N24","Thermodynamic quantities are derived from the results"," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",6.83,10,"I=0.135, ""mixed"" constant","E3bg","Approximate","N24","Thermodynamic quantities are derived from the results"," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",10.01,20,"I=0.135, ""mixed"" constant","E3bg","Approximate","N24","Thermodynamic quantities are derived from the results"," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",6.05,20,"I=0.135, ""mixed"" constant","E3bg","Approximate","N24","Thermodynamic quantities are derived from the results"," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",9.7,30,"I=0.135, ""mixed"" constant","E3bg","Approximate","N24","Thermodynamic quantities are derived from the results"," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",5.87,30,"I=0.135, ""mixed"" constant","E3bg","Approximate","N24","Thermodynamic quantities are derived from the results"," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",9.4,40,"I=0.135, ""mixed"" constant","E3bg","Approximate","N24","Thermodynamic quantities are derived from the results"," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",5.6,40,"I=0.135, ""mixed"" constant","E3bg","Approximate","N24","Thermodynamic quantities are derived from the results"," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",9.64,30,"C=0.01, as dihydrochloride","E3bh","Approximate","L30",," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",5.86,30,"C=0.01, as dihydrochloride","E3bh","Approximate","L30",," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",9.73,25,"C=0.01, as dihydrochloride","E3bg","Approximate","L11",," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",5.91,25,"C=0.01, as dihydrochloride","E3bg","Approximate","L11",," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",9.75,20,"C=0.01, as dihydrochloride","E3bg","Approximate","A14",," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",5.97,20,"C=0.01, as dihydrochloride","E3bg","Approximate","A14",," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",9.756,25,"I=0.01 to 0.5","E3bg, R4","Reliable","V18","Thermodynamic quantities are derived from the results"," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",5.784,25,"I=0.01 to 0.5","E3bg, R4","Reliable","V18","Thermodynamic quantities are derived from the results"," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",9.386,37,"I=0.01 to 0.5","E3bg, R4","Reliable","V18","Thermodynamic quantities are derived from the results"," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",5.595,37,"I=0.01 to 0.5","E3bg, R4","Reliable","V18","Thermodynamic quantities are derived from the results"," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",9.047,50,"I=0.01 to 0.5","E3bg, R4","Reliable","V18","Thermodynamic quantities are derived from the results"," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",5.358,50,"I=0.01 to 0.5","E3bg, R4","Reliable","V18","Thermodynamic quantities are derived from the results"," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",9.68,25,"I not stated","E3bg","Uncertain","L54",," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1396","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",5.88,25,"I not stated","E3bg","Uncertain","L54",," Other measurement: H25","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1397","NCc1c[nH]cn1","InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h2-3H,1,5H2,(H,6,7)","pKaH1",9.37,25,"C=0.003, I=0.015, ""mixed"" constants","E3bg","Approximate","H55",,,"imidazole, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1397","NCc1c[nH]cn1","InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h2-3H,1,5H2,(H,6,7)","pKaH2",4.71,25,"C=0.003, I=0.015, ""mixed"" constants","E3bg","Approximate","H55",,,"imidazole, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1399","NC(=O)c1c[nH]cn1","InChI=1S/C4H5N3O/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7)","pKaH1",3.7,,"No details","O","Uncertain","R29",,,"imidazole, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1399","NC(=O)c1c[nH]cn1","InChI=1S/C4H5N3O/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7)","pKa1",11.8,,"No details","O","Uncertain","R29",,,"imidazole, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1400","NC(=O)CCCc1c[nH]cn1","InChI=1S/C7H11N3O/c8-7(11)3-1-2-6-4-9-5-10-6/h4-5H,1-3H2,(H2,8,11)(H,9,10)","pKaH1",6.52,78,"I=0.1 (KCl), ""mixed"" constant","E3bg","Uncertain","B137",,,"imidazole, 4-(3-carbamoylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1401","Cn1cnc(Cl)c1","InChI=1S/C4H5ClN2/c1-7-2-4(5)6-3-7/h2-3H,1H3","pKaH1",6.23,25,,"C1","Uncertain","D22",,,"imidazole, 4-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1402","Cc1cnc(C)[nH]1","InChI=1S/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,7)","pKaH1",8.359,25,"(c) I=0.04 to 0.11","E3bh, R4","Reliable","K32",,,"imidazole, 2,4-dimethyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1402","Cc1cnc(C)[nH]1","InChI=1S/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,7)","pKaH1",8.91,4,"As nitrate, I=0.16","E3bg","Approximate","N30",,,"imidazole, 2,4-dimethyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1402","Cc1cnc(C)[nH]1","InChI=1S/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,7)","pKaH1",8.45,22,"As nitrate, I=0.16","E3bg","Approximate","N30",,,"imidazole, 2,4-dimethyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1402","Cc1cnc(C)[nH]1","InChI=1S/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,7)","pKaH1",8.38,25,"(extrapolated)","E3bg","Approximate","N30",,,"imidazole, 2,4-dimethyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1403","c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1","InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)","pKaH1",5.64,25,"Self buffers, I<10-4","O5","Approximate","W4",," Note from transcription: Naming for “Imidazole, 2,4(or 2,5)-diphenyl-)”","imidazole, 2,4(5)-diphenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1403","c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1","InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)","pKa1",12.53,25,"From hydrolytic equilibria","O7, R4","Uncertain","W4",," Note from transcription: Naming for “Imidazole, 2,4(or 2,5)-diphenyl-)”","imidazole, 2,4(5)-diphenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin1404","c1ccc(-c2nc[nH]c2-c2ccccc2)cc1","InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-15(17-11-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)","pKaH1",5.9,25,"Self buffers, I<10-4","O5","Approximate","W4",,,"imidazole, 4,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1404","c1ccc(-c2nc[nH]c2-c2ccccc2)cc1","InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-15(17-11-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)","pKa1",12.8,25,"From hydrolytic equilibria","O7, R4","Uncertain","W4",,,"imidazole, 4,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin1405","CCn1ccnc1","InChI=1S/C5H8N2/c1-2-7-4-3-6-5-7/h3-5H,2H2,1H3","pKaH1",7.3,25,,"C1","Uncertain","D22",,,"imidazole, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1406","CCc1ncc[nH]1","InChI=1S/C5H8N2/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3,(H,6,7)","pKaH1",8,25,,"C1","Uncertain","D22",,,"imidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1407","OCc1c[nH]cn1","InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)","pKaH1",6.385,25,"(c) I=0.04 to 0.11","E3bh, R4","Reliable","K32",," Note from transcription: Naming for “Imidazole, 2,4(or 2,5)-hydroxymethyl-)”","imidazole, 4(5)-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1408","c1c[nH]c(-c2ncc[nH]2)n1","InChI=1S/C6H6N4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H,(H,7,8)(H,9,10)","pKaH1",4.53,25,"Estimated from results in 50% dioxan","E3bg","Uncertain","H56",,,"imidazole, 2-(2-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"50% dioxan" +"perrin1409","COC(=O)CCCc1c[nH]cn1","InChI=1S/C8H12N2O2/c1-12-8(11)4-2-3-7-5-9-6-10-7/h5-6H,2-4H2,1H3,(H,9,10)","pKaH1",7.3,26,"I=0.1 (KCl), ""mixed"" constant","E3bg","Uncertain","B137",,,"imidazole, 4-(3-methoxycarbonylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1409","COC(=O)CCCc1c[nH]cn1","InChI=1S/C8H12N2O2/c1-12-8(11)4-2-3-7-5-9-6-10-7/h5-6H,2-4H2,1H3,(H,9,10)","pKaH1",6.82,60,"I=0.1 (KCl), ""mixed"" constant","E3bg","Uncertain","B137",,,"imidazole, 4-(3-methoxycarbonylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1409","COC(=O)CCCc1c[nH]cn1","InChI=1S/C8H12N2O2/c1-12-8(11)4-2-3-7-5-9-6-10-7/h5-6H,2-4H2,1H3,(H,9,10)","pKaH1",6.48,78,"I=0.1 (KCl), ""mixed"" constant","E3bg","Uncertain","B137",,,"imidazole, 4-(3-methoxycarbonylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1410","Cn1ccnc1","InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3","pKaH1",6.95,25,"C=0.02","E3bg","Approximate","B49",,,"imidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1410","Cn1ccnc1","InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3","pKaH1",7.2,25,"C=0.09, as nitrate, I=0.12, “mixed” constant","E3dh","Approximate","L44",,,"imidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1411","Cc1ncc[nH]1","InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)","pKaH1",7.851,25,"(c) I=0.04 to 0.11","E3bh, R4","Reliable","K32",,,"imidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1412","Cc1c[nH]cn1","InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)","pKaH1",7.518,25,"(c) I=0.04 to 0.11","E3bh, R4","Reliable","K32",," Note from transcription: Naming for “Imidazole, 4(or 5)-methyl-”","imidazole, 4(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1412","Cc1c[nH]cn1","InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)","pKaH1",7.37,30,"C=0.01","E3bh","Approximate","L30",," Note from transcription: Naming for “Imidazole, 4(or 5)-methyl-”","imidazole, 4(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1412","Cc1c[nH]cn1","InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)","pKaH1",8.06,2.5,"As nitrate, I=0.034 to 0.16","E3bg, R4","Approximate","N30",," Note from transcription: Naming for “Imidazole, 4(or 5)-methyl-”","imidazole, 4(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1412","Cc1c[nH]cn1","InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)","pKaH1",7.55,25,"(Interpolated)","E3bg, R4","Approximate","N30",," Note from transcription: Naming for “Imidazole, 4(or 5)-methyl-”","imidazole, 4(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1412","Cc1c[nH]cn1","InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)","pKaH1",7.46,29,"(Interpolated)","E3bg, R4","Approximate","N30",," Note from transcription: Naming for “Imidazole, 4(or 5)-methyl-”","imidazole, 4(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1413","Cn1cnc([N+](=O)[O-])c1","InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3","pKaH1",-0.53,20,"In aqueous HCl and HClO4 solutions","O6","Uncertain","G57",,,"imidazole, 1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","~20","HCl and HClO4" +"perrin1414","Cn1cncc1[N+](=O)[O-]","InChI=1S/C4H5N3O2/c1-6-3-5-2-4(6)7(8)9/h2-3H,1H3","pKaH1",2.13,25,"In mono-, di and tri-chloroacetate buffers","O5","Approximate","G57",,,"imidazole, 1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1415","Cn1cnc(-c2ccccc2)c1","InChI=1S/C10H10N2/c1-12-7-10(11-8-12)9-5-3-2-4-6-9/h2-8H,1H3","pKaH1",5.78,25,,"E3bg","Approximate","R19",,,"imidazole, 1-methyl-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1416","O=[N+]([O-])c1c[nH]cn1","InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)","pKaH1",-0.05,20,"In aqueous HCl and HClO4 solutions","O6","Uncertain","G57",," Note from transcription: Naming for “Imidazole, 4(or 5)-nitro-”","imidazole, 4(5)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH","~20","HCl and HClO4" +"perrin1416","O=[N+]([O-])c1c[nH]cn1","InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)","pKa1",9.3,25,"In aqueous HCl and HClO4 solutions","O5","Approximate","G57",," Note from transcription: Naming for “Imidazole, 4(or 5)-nitro-”","imidazole, 4(5)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",,"HCl and HClO4" +"perrin1418","c1ccc(-c2ncc[nH]2)cc1","InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)","pKaH1",6.402,25,"(c), I=0.03 to 0.055","E3bh, R4","Reliable","K32",,,"imidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1418","c1ccc(-c2ncc[nH]2)cc1","InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)","pKaH1",6.48,25,"Self-buffers, I<10-4","O5","Approximate","W4",,,"imidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1418","c1ccc(-c2ncc[nH]2)cc1","InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)","pKa1",13.32,25,"C=0.1, from hydrolytic equilibria","O7","Uncertain","W4",,,"imidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin1419","c1ccc(-c2c[nH]cn2)cc1","InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)","pKaH1",5.997,25,"(c), I=0.05 to 0.11","E3bh, R4","Reliable","K32",," Note from transcription: Naming for “Imidazole, 4(or 5)-phenyl-”","imidazole, 4(5)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1419","c1ccc(-c2c[nH]cn2)cc1","InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)","pKaH1",6.1,25,"Self-buffers, I<10-4","O5","Approximate","W4",," Note from transcription: Naming for “Imidazole, 4(or 5)-phenyl-”","imidazole, 4(5)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1419","c1ccc(-c2c[nH]cn2)cc1","InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)","pKa1",13.42,25,"C=0.1, from hydrolytic equilibria","O7","Uncertain","W4",," Note from transcription: Naming for “Imidazole, 4(or 5)-phenyl-”","imidazole, 4(5)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin1420","c1ccc(-c2c[nH]cn2)nc1","InChI=1S/C8H7N3/c1-2-4-10-7(3-1)8-5-9-6-11-8/h1-6H,(H,9,11)","pKaH1",5.42,25,"C=0.002, I=0.01(NaClO4)","E3bg","Approximate","H56",,,"imidazole, 4-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1421","Cc1nc(C)c(C)[nH]1","InChI=1S/C6H10N2/c1-4-5(2)8-6(3)7-4/h1-3H3,(H,7,8)","pKaH1",8.92,25,"Estimated from results at 30 deg. C, I=0.2, 23.3 deg. C, ethanol, given in ref. C51",,"Uncertain","N30",,,"imidazole, 2,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"C ethanol" +"perrin1423","CN1CC(=O)NC1=N","InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)","pKaH1",4.8,25,"C=0.02","E3bh","Approximate","F2",," Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1423","CN1CC(=O)NC1=N","InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)","pKaH1",4.87,15,"C=0.02","E3bh","Approximate","C7",," Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1423","CN1CC(=O)NC1=N","InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)","pKaH1",4.69,25,"C=0.1","E3bh","Approximate","C7",," Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1423","CN1CC(=O)NC1=N","InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)","pKaH1",4.68,30,"C=0.02","E3bh","Approximate","C7",," Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1423","CN1CC(=O)NC1=N","InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)","pKaH1",5.176,0,"C=0.02",,,"D8",," Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1423","CN1CC(=O)NC1=N","InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)","pKaH1",4.828,25,"C=0.02",,,"D8",," Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1423","CN1CC(=O)NC1=N","InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)","pKaH1",4.9,"not_stated","C=0.02, as hydrochloride","E3b","Uncertain","V4",," Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1424","N=C1NCC(=O)N1","InChI=1S/C3H5N3O/c4-3-5-1-2(7)6-3/h1H2,(H3,4,5,6,7)","pKaH1",4.76,25,"C=0.02","E3bh","Approximate","F2",,,"imidazolidine, 2-imino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1425","O=[N+]([O-])NC1NCCN1","InChI=1S/C3H8N4O2/c8-7(9)6-3-4-1-2-5-3/h3-6H,1-2H2","pKaH1",-1.36,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","B83",,,"imidazolidine, 2-nitrimino-","['manual_no_smiles']",1,,"perrin",,"AH",,"H2SO4" +"perrin1426","c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1","InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)","pKaH1",11.09,0,"I=0.06, “mixed” constants","E3bg","Approximate","A64",,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1426","c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1","InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)","pKaH2",2.37,0,"I=0.06, “mixed” constants","E3bg","Approximate","A64",,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1426","c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1","InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)","pKaH1",10.13,25,"I=0.06, “mixed” constants","E3bg","Approximate","A64",,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1426","c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1","InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)","pKaH2",2.45,25,"I=0.06, “mixed” constants","E3bg","Approximate","A64",,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1426","c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1","InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)","pKaH1",9.99,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1426","c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1","InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)","pKaH1",10.06,25,"C between 0.002 and 0.01, as hydrochloride","E3bg","Uncertain","L54",,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1427","CCN(CC)CCC(C1=NCCN1)c1ccccc1","InChI=1S/C16H25N3/c1-3-19(4-2)13-10-15(16-17-11-12-18-16)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,17,18)","pKaH1",10.09,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"2-Imidazoline, 2-(3-diethylamino-1-phenyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1427","CCN(CC)CCC(C1=NCCN1)c1ccccc1","InChI=1S/C16H25N3/c1-3-19(4-2)13-10-15(16-17-11-12-18-16)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,17,18)","pKaH2",8.41,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"2-Imidazoline, 2-(3-diethylamino-1-phenyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1428","CN(C)CCC(C1=NCCN1)c1ccccc1","InChI=1S/C14H21N3/c1-17(2)11-8-13(14-15-9-10-16-14)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,15,16)","pKaH1",9.99,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"2-Imidazoline, 2-(3-dimethylamino-1-phenyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1428","CN(C)CCC(C1=NCCN1)c1ccccc1","InChI=1S/C14H21N3/c1-17(2)11-8-13(14-15-9-10-16-14)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,15,16)","pKaH2",7.98,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"2-Imidazoline, 2-(3-dimethylamino-1-phenyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1429","c1ccc(C(C2=NCCN2)c2ccccc2)cc1","InChI=1S/C16H16N2/c1-3-7-13(8-4-1)15(16-17-11-12-18-16)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,17,18)","pKaH1",9.78,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"2-Imidazoline, 2-diphenylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1430","Oc1cc2ccccc2cc1C1=NCCN1","InChI=1S/C13H12N2O/c16-12-8-10-4-2-1-3-9(10)7-11(12)13-14-5-6-15-13/h1-4,7-8,16H,5-6H2,(H,14,15)","pKaH1",7.01,20,,"E3bg","Approximate","A52",,,"imidazoline, 2-[3-(2-hydroxynaphthyl)]-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1430","Oc1cc2ccccc2cc1C1=NCCN1","InChI=1S/C13H12N2O/c16-12-8-10-4-2-1-3-9(10)7-11(12)13-14-5-6-15-13/h1-4,7-8,16H,5-6H2,(H,14,15)","pKa1",10.85,20,,"E3bg","Approximate","A52",,,"imidazoline, 2-[3-(2-hydroxynaphthyl)]-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin1431","Oc1ccccc1C1=NCCN1","InChI=1S/C9H10N2O/c12-8-4-2-1-3-7(8)9-10-5-6-11-9/h1-4,12H,5-6H2,(H,10,11)","pKaH2","<1",20,,"E3bg","Uncertain","A52",,,"imidazoline, 2-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1431","Oc1ccccc1C1=NCCN1","InChI=1S/C9H10N2O/c12-8-4-2-1-3-7(8)9-10-5-6-11-9/h1-4,12H,5-6H2,(H,10,11)","pKaH1",6.63,20,,"E3bg","Uncertain","A52",,,"imidazoline, 2-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20 (assumed)", +"perrin1431","Oc1ccccc1C1=NCCN1","InChI=1S/C9H10N2O/c12-8-4-2-1-3-7(8)9-10-5-6-11-9/h1-4,12H,5-6H2,(H,10,11)","pKa1",12.58,20,,"E3bg","Approximate","A52",,,"imidazoline, 2-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","20 (assumed)", +"perrin1432","CC1=NCCN1","InChI=1S/C4H8N2/c1-4-5-2-3-6-4/h2-3H2,1H3,(H,5,6)","pKaH1",11.1,25,"I=0.1, “mixed” constant","E3bg","Uncertain","M24",,,"2-Imidazoline, Δ, 2-methyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1433","c1ccc(C2=NCCN2)nc1","InChI=1S/C8H9N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-4H,5-6H2,(H,10,11)","pKaH1",9.55,0.8,"I=0.005","E3bg","Approximate","H28","Thermodynamic quantities are derived from the results"," For pKs of S,S'-alkylenebis(2-thio-4,5-imidazolinium)dihalides in 50% ethanol see ref. W40","2-Imidazoline, 2-(2-pyridyl)- Δ-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1433","c1ccc(C2=NCCN2)nc1","InChI=1S/C8H9N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-4H,5-6H2,(H,10,11)","pKaH1",8.98,25,"I=0.005","E3bg","Approximate","H28","Thermodynamic quantities are derived from the results"," For pKs of S,S'-alkylenebis(2-thio-4,5-imidazolinium)dihalides in 50% ethanol see ref. W40","2-Imidazoline, 2-(2-pyridyl)- Δ-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1433","c1ccc(C2=NCCN2)nc1","InChI=1S/C8H9N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-4H,5-6H2,(H,10,11)","pKaH1",8.65,45,"I=0.005","E3bg","Approximate","H28","Thermodynamic quantities are derived from the results"," For pKs of S,S'-alkylenebis(2-thio-4,5-imidazolinium)dihalides in 50% ethanol see ref. W40","2-Imidazoline, 2-(2-pyridyl)- Δ-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1434","c1cnoc1","InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H","pKaH1",1.3,25,,"E","Uncertain","S64",,,"Isoxazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1435","Cc1cc(C)on1","InChI=1S/C5H7NO/c1-4-3-5(2)7-6-4/h3H,1-2H3","pKaH1",-2,25,,"Solubility","Very uncertain","S64",,,"isoxazole, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1436","Cc1cnoc1C","InChI=1S/C5H7NO/c1-4-3-6-7-5(4)2/h3H,1-2H3","pKaH1",0,25,,"Solubility","Very uncertain","S64",,,"isoxazole, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1437","Cc1ccon1","InChI=1S/C4H5NO/c1-4-2-3-6-5-4/h2-3H,1H3","pKaH1",-1,25,,"Solubility","Very uncertain","S64",,,"isoxazole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1438","Cc1ccno1","InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3","pKaH1",2.3,25,,"E","Uncertain","S64",,,"isoxazole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1439","Cc1noc(C)c1C","InChI=1S/C6H9NO/c1-4-5(2)7-8-6(4)3/h1-3H3","pKaH1",-1,25,,"Solubility","Very uncertain","S64",,,"isoxazole, 3,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1440","C1COCCN1","InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2","pKaH1",8.33,25,"C=0.01","E3dg","Approximate","H4",," Other measurement: B135","Morpholine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1440","C1COCCN1","InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2","pKaH1",8.39,25,"K~1, no hydrolysis correction","C1","Approximate","I2",," Other measurement: B135","Morpholine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1440","C1COCCN1","InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2","pKaH1",8.5,,"No details given",,"Uncertain","M26",," Other measurement: B135","Morpholine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1440","C1COCCN1","InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2","pKaH1",8.3,20,"No details given",,"Uncertain","H6",," Other measurement: B135","Morpholine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1441","CC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1","InChI=1S/C21H25NO2/c1-18(23)21(19-8-4-2-5-9-19,20-10-6-3-7-11-20)12-13-22-14-16-24-17-15-22/h2-11H,12-17H2,1H3","pKaH1",6.83,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"morpholine, N-(3-acetyl-3,3-diphenyl)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1442","CC(=O)C(CN1CCOCC1)c1ccccc1","InChI=1S/C14H19NO2/c1-12(16)14(13-5-3-2-4-6-13)11-15-7-9-17-10-8-15/h2-6,14H,7-11H2,1H3","pKaH1",6.23,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"morpholine, N-(2-acetyl-2-phenyl)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1443","C=CCN1CCOCC1","InChI=1S/C7H13NO/c1-2-3-8-4-6-9-7-5-8/h2H,1,3-7H2","pKaH1",7.02,25,"C=0.01","E3dg","Approximate","H4",,,"morpholine, N-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1444","NCCN1CCOCC1","InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2","pKaH1",9.45,30,"I=1.0, ""mixed"" constants","E3bg","Approximate","H25",,,"morpholine, N-(2-amino)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1444","NCCN1CCOCC1","InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2","pKaH2",4.84,30,"I=1.0, ""mixed"" constants","E3bg","Approximate","H25",,,"morpholine, N-(2-amino)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1445","O=C(Cc1ccccc1)C(CN1CCOCC1)c1ccccc1","InChI=1S/C20H23NO2/c22-20(15-17-7-3-1-4-8-17)19(18-9-5-2-6-10-18)16-21-11-13-23-14-12-21/h1-10,19H,11-16H2","pKaH1",6.17,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"morpholine, N-(2-benzylcarbonyl-2-phenyl)ethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1446","CC(O)CN(CCN1CCOCC1)CC(C)O","InChI=1S/C12H26N2O3/c1-11(15)9-14(10-12(2)16)4-3-13-5-7-17-8-6-13/h11-12,15-16H,3-10H2,1-2H3","pKaH1",7.9,,"No details",,"Uncertain","B81",,,"morpholine, N-(2-(bis-2-hydroxypropyl)aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1447","CC(O)CN(CCCN1CCOCC1)CC(C)O","InChI=1S/C13H28N2O3/c1-12(16)10-15(11-13(2)17)5-3-4-14-6-8-18-9-7-14/h12-13,16-17H,3-11H2,1-2H3","pKaH1",8.4,,"No details",,"Uncertain","B81",,,"morpholine, N-(3-(bis-2-hydroxypropyl)aminopropyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1447","CC(O)CN(CCCN1CCOCC1)CC(C)O","InChI=1S/C13H28N2O3/c1-12(16)10-15(11-13(2)17)5-3-4-14-6-8-18-9-7-14/h12-13,16-17H,3-11H2,1-2H3","pKaH2",5.5,,"No details",,"Uncertain","B81",,,"morpholine, N-(3-(bis-2-hydroxypropyl)aminopropyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1448","N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1","InChI=1S/C20H22N2O/c21-17-20(18-7-3-1-4-8-18,19-9-5-2-6-10-19)11-12-22-13-15-23-16-14-22/h1-10H,11-16H2","pKaH1",6.04,25,"I=0.013","E3bg","Approximate","B41",,,"morpholine, N-(3-cyano-3,3-diphenyl)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1449","N#CCN1CCOCC1","InChI=1S/C6H10N2O/c7-1-2-8-3-5-9-6-4-8/h2-6H2","pKaH1","~2",,,,"Very uncertain","M26",,,"morpholine, N-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1450","CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1","InChI=1S/C21H24N2O/c1-18(23-12-14-24-15-13-23)16-21(17-22,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,18H,12-16H2,1H3","pKaH1",6.05,25,"I=0.013","E3bg","Approximate","B41",,,"morpholine, N-(3-cyano-1-methyl-3,3-diphenyl)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1451","O=C(CCN1CCOCC1)C(c1ccccc1)c1ccccc1","InChI=1S/C20H23NO2/c22-19(11-12-21-13-15-23-16-14-21)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,20H,11-16H2","pKaH1",6.39,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"morpholine, N-(2-diphenylmethylcarbonyl)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1452","c1ccc(C(CCN2CCOCC2)c2ccccc2)cc1","InChI=1S/C19H23NO/c1-3-7-17(8-4-1)19(18-9-5-2-6-10-18)11-12-20-13-15-21-16-14-20/h1-10,19H,11-16H2","pKaH1",7.2,25,"I=0.013","E3bg","Approximate","B41",,,"morpholine, N-(3,3-diphenyl)propyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1453","CCC(C(=O)CCCN1CCOCC1)(c1ccccc1)c1ccccc1","InChI=1S/C23H29NO2/c1-2-23(20-10-5-3-6-11-20,21-12-7-4-8-13-21)22(25)14-9-15-24-16-18-26-19-17-24/h3-8,10-13H,2,9,14-19H2,1H3","pKaH1",7.17,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"morpholine, N-(3,3-diphenyl-3-propylcarbonyl)propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1454","CCN1CCOCC1","InChI=1S/C6H13NO/c1-2-7-3-5-8-6-4-7/h2-6H2,1H3","pKaH1",7.67,25,"C=0.01","E3dg","Approximate","H4",,,"morpholine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1455","CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1","InChI=1S/C22H27NO2/c1-2-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3","pKaH1",6.95,25,"I=0.013","E3bg","Approximate","B41",,,"morpholine, N-(3-ethylcarbonyl-3,3-diphenyl)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1455","CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1","InChI=1S/C22H27NO2/c1-2-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3","pKaH1",6.96,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"morpholine, N-(3-ethylcarbonyl-3,3-diphenyl)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1456","CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1","InChI=1S/C23H29NO2/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19(2)24-14-16-26-17-15-24/h4-13,19H,3,14-18H2,1-2H3","pKaH1",6.68,25,"I=0.013","E3bg","Approximate","B41",,,"morpholine, N-(3-ethylcarbonyl-1-methyl-3,3-diphenyl)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1456","CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1","InChI=1S/C23H29NO2/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19(2)24-14-16-26-17-15-24/h4-13,19H,3,14-18H2,1-2H3","pKaH1",7.7,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"morpholine, N-(3-ethylcarbonyl-1-methyl-3,3-diphenyl)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1457","CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN1CCOCC1","InChI=1S/C23H29NO2/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)19(2)18-24-14-16-26-17-15-24/h4-13,19H,3,14-18H2,1-2H3","pKaH1",7.12,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"morpholine, N-(3-ethylcarbonyl-2-methyl-3,3-diphenyl)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1458","OC(CN1CCOCC1)CN1CCOCC1","InChI=1S/C11H22N2O3/c14-11(9-12-1-5-15-6-2-12)10-13-3-7-16-8-4-13/h11,14H,1-10H2","pKaH1",6.98,25,"C=0.005","E3bg","Approximate","G8",,,"morpholine, N-(2-hydroxy-3-morpholino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1458","OC(CN1CCOCC1)CN1CCOCC1","InChI=1S/C11H22N2O3/c14-11(9-12-1-5-15-6-2-12)10-13-3-7-16-8-4-13/h11,14H,1-10H2","pKaH2",5,25,"C=0.005","E3bg","Approximate","G8",,,"morpholine, N-(2-hydroxy-3-morpholino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1459","CN1CCOCC1","InChI=1S/C5H11NO/c1-6-2-4-7-5-3-6/h2-5H2,1H3","pKaH1",7.38,25,"C=0.01","E3dg","Approximate","H4",,,"morpholine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1460","CC(CC(c1ccccc1)c1ccccc1)N1CCOCC1","InChI=1S/C20H25NO/c1-17(21-12-14-22-15-13-21)16-20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20H,12-16H2,1H3","pKaH1",6.85,25,"I=0.013","E3bg","Approximate","B41",,,"morpholine, N-(1-methyl-3,3-diphenyl)propyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1461","C1CN(CCN2CCOCC2)CCO1","InChI=1S/C10H20N2O2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-10H2","pKaH1",6.65,25,"C=0.005","E3bg","Approximate","G8",,,"morpholine, N-(2-morpholino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1461","C1CN(CCN2CCOCC2)CCO1","InChI=1S/C10H20N2O2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-10H2","pKaH2",3.63,25,"C=0.005","E3bg","Approximate","G8",,,"morpholine, N-(2-morpholino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1462","C(CN1CCOCC1)CN1CCOCC1","InChI=1S/C11H22N2O2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h1-11H2","pKaH1",7.25,25,"C=0.005, correction for overlap not discussed","E3bg","Uncertain","G8",,,"morpholine, N-(3-morpholino)propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1462","C(CN1CCOCC1)CN1CCOCC1","InChI=1S/C11H22N2O2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h1-11H2","pKaH2",6.25,25,"C=0.005, correction for overlap not discussed","E3bg","Uncertain","G8",,,"morpholine, N-(3-morpholino)propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1463","CN1CCCC(c2cccnc2)O1","InChI=1S/C10H14N2O/c1-12-7-3-5-10(13-12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3","pKaH1",4.21,24,"pH-dependence of distribution between t-amyl alcohol and water",,"Uncertain","B6",,,"1,2-Oxazine, tetrahydro-2-methyl-6-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+2", +"perrin1464","CC1=NCCO1","InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3","pKaH1",5.51,25,"I=0.1, “mixed” constant","E3ag","Uncertain","P43",,,"2-Oxazoline, Δ, 2-methyl-","['manual_no_smiles']",1,,"perrin",,"AH","room_temp.", +"perrin1464","CC1=NCCO1","InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3","pKaH1",5.5,25,"I=0.1, from rate of hydrolysis","Kin","Uncertain","M25",,,"2-Oxazoline, Δ, 2-methyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1465","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH1",9.82,20,"I=0.1 (NaNO3), ""mixed"" constants","E3bg","Approximate","S30",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1465","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH2",5.68,20,"I=0.1 (NaNO3), ""mixed"" constants","E3bg","Approximate","S30",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1465","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH1",9.81,25,"""Mixed"" constants","E3bg","Approximate","H5",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1465","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH2",5.55,25,"""Mixed"" constants","E3bg","Approximate","H5",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1465","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH1",9.83,23.5,"I=0.01","O5","Approximate","P37",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1465","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH2",5.56,23.5,"I=0.01","O5","Approximate","P37",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1465","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH1",10.12,10,"I=0.01","E3bg","Approximate","P1","Thermodynamic quantities are derived from the results",,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1465","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH2",5.85,10,"I=0.01","E3bg","Uncertain","P1","Thermodynamic quantities are derived from the results",,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1465","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH1",9.89,20,"I=0.01","E3bg","Approximate","P1","Thermodynamic quantities are derived from the results",,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1465","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH2",5.63,20,"I=0.01","E3bg","Uncertain","P1","Thermodynamic quantities are derived from the results",,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1465","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH1",9.68,30,"I=0.01","E3bg","Approximate","P1","Thermodynamic quantities are derived from the results",,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1465","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH2",5.54,30,"I=0.01","E3bg","Uncertain","P1","Thermodynamic quantities are derived from the results",,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1465","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH1",9.48,40,"I=0.01","E3bg","Approximate","P1","Thermodynamic quantities are derived from the results",,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1465","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH2",5.37,40,"I=0.01","E3bg","Uncertain","P1","Thermodynamic quantities are derived from the results",,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1465","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH1",10.05,15,"C=0.05, as dihydrochloride","O2","Uncertain","K47",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1465","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH2",5.76,15,"C=0.05, as dihydrochloride","O2","Uncertain","K47",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1466","CC(=O)N1CCNCC1","InChI=1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3","pKaH1",7.94,25,"“Mixed” constant","E3dg","Approximate","H5",,,"piperazine, 1-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1467","NCCN1CCNCC1","InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2","pKaH1",9.99,10,,"E3bg","Approximate","P1","Thermodynamic quantities are derived from the results",,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1467","NCCN1CCNCC1","InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2","pKaH2",8.87,10,,"E3bg","Approximate","P1","Thermodynamic quantities are derived from the results",,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1467","NCCN1CCNCC1","InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2","pKaH1",9.63,20,,"E3bg","Approximate","P1","Thermodynamic quantities are derived from the results",,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1467","NCCN1CCNCC1","InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2","pKaH2",8.51,20,,"E3bg","Approximate","P1","Thermodynamic quantities are derived from the results",,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1467","NCCN1CCNCC1","InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2","pKaH1",9.4,30,,"E3bg","Approximate","P1","Thermodynamic quantities are derived from the results",,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1467","NCCN1CCNCC1","InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2","pKaH2",8.37,30,,"E3bg","Approximate","P1","Thermodynamic quantities are derived from the results",,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1467","NCCN1CCNCC1","InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2","pKaH1",9.13,40,,"E3bg","Approximate","P1","Thermodynamic quantities are derived from the results",,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1467","NCCN1CCNCC1","InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2","pKaH2",8.06,40,,"E3bg","Approximate","P1","Thermodynamic quantities are derived from the results",,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1468","O=C(c1ccccc1)N1CCNCC1","InChI=1S/C11H14N2O/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13/h1-5,12H,6-9H2","pKaH1",7.75,25,"C=0.01","E3dg","Approximate","H4",,,"piperazine, 1-benzoyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1468","O=C(c1ccccc1)N1CCNCC1","InChI=1S/C11H14N2O/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13/h1-5,12H,6-9H2","pKaH1",7.73,,"No details",,"Uncertain","H6",,,"piperazine, 1-benzoyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1469","CN1CCN(C(=O)c2ccccc2)CC1","InChI=1S/C12H16N2O/c1-13-7-9-14(10-8-13)12(15)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3","pKaH1",6.78,,"Insufficient details","E3d","Uncertain","H26",,,"piperazine, 1-benzoyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1470","CC(O)CN1CCN(CC(C)O)CC1","InChI=1S/C10H22N2O2/c1-9(13)7-11-3-5-12(6-4-11)8-10(2)14/h9-10,13-14H,3-8H2,1-2H3","pKaH1",7.1,,"No details",,"Uncertain","B81",,,"piperazine, 1,4-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1471","CN1CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1","InChI=1S/C18H21BrN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3","pKaH1",7.97,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"piperazine, 1-(4-bromobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1472","CN1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1","InChI=1S/C18H21ClN2/c1-20-10-12-21(13-11-20)18(15-6-3-2-4-7-15)16-8-5-9-17(19)14-16/h2-9,14,18H,10-13H2,1H3","pKaH1",8.1,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"piperazine, 1-(3-chlorobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1473","CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1","InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3","pKaH1",8.15,25,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"piperazine, 1-(4-chlorobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1473","CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1","InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3","pKaH1",7.81,,"C between 0.002 and 0.01, as hydrochloride","E3bg","Uncertain","L54",,,"piperazine, 1-(4-chlorobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1473","CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1","InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3","pKaH2",2.43,,"C between 0.002 and 0.01, as hydrochloride","E3bg","Uncertain","L54",,,"piperazine, 1-(4-chlorobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1474","C[C@@H]1CN[C@@H](C)CN1","InChI=1S/C6H14N2/c1-5-3-8-6(2)4-7-5/h5-8H,3-4H2,1-2H3/t5-,6+","pKaH1",9.66,25,"C=0.01","E3dg","Approximate","H4",,,"piperazine, trans-2,5-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1474","C[C@@H]1CN[C@@H](C)CN1","InChI=1S/C6H14N2/c1-5-3-8-6(2)4-7-5/h5-8H,3-4H2,1-2H3/t5-,6+","pKaH2",5.2,25,"C=0.01","E3dg","Approximate","H4",,,"piperazine, trans-2,5-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1475","CN1CCN(C(c2ccccc2)c2ccccc2)CC1","InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3","pKaH1",8.16,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"piperazine, 1-diphenylmethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1476","CCOC(=O)N1CCNCC1","InChI=1S/C7H14N2O2/c1-2-11-7(10)9-5-3-8-4-6-9/h8H,2-6H2,1H3","pKaH1",8.23,20.1,"No details",,"Uncertain","H6",,,"piperazine, 1-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1476","CCOC(=O)N1CCNCC1","InChI=1S/C7H14N2O2/c1-2-11-7(10)9-5-3-8-4-6-9/h8H,2-6H2,1H3","pKaH1",8.25,25,"C=0.01","E3dg","Approximate","H4",,,"piperazine, 1-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1477","CCOC(=O)N1CCN(C)CC1","InChI=1S/C8H16N2O2/c1-3-12-8(11)10-6-4-9(2)5-7-10/h3-7H2,1-2H3","pKaH1",7.31,,"Insufficient details","E3d","Uncertain","H26",,,"piperazine, 1-ethoxycarbonyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1478","C#CCN1CCN(C(=O)OCC)CC1","InChI=1S/C10H16N2O2/c1-3-5-11-6-8-12(9-7-11)10(13)14-4-2/h1H,4-9H2,2H3","pKaH1",5.44,,"Insufficient details","E3d","Uncertain","H26",,,"piperazine, 1-ethoxycarbonyl-4-propargyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1479","CN1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1","InChI=1S/C18H21FN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3","pKaH1",8.23,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",," For pKs of substituted N-methyl-N'-benzhydrylpiperazines in 50% methanol see ref. B8","piperazine, 1-(4-fluorobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1480","Cc1ccc(C(c2ccccc2)N2CCN(C)CC2)cc1","InChI=1S/C19H24N2/c1-16-8-10-18(11-9-16)19(17-6-4-3-5-7-17)21-14-12-20(2)13-15-21/h3-11,19H,12-15H2,1-2H3","pKaH1",8.21,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"piperazine, 1-methyl-4-(4-methylbenzhydryl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1481","CN1CCN(N=O)CC1","InChI=1S/C5H11N3O/c1-7-2-4-8(6-9)5-3-7/h2-5H2,1H3","pKaH1",5.93,,"Insufficient details","E3d","Uncertain","H26",,,"piperazine, 1-methyl-4-nitroso-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1482","Cc1ccc(S(=O)(=O)N2CCNCC2)cc1","InChI=1S/C11H16N2O2S/c1-10-2-4-11(5-3-10)16(14,15)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3","pKaH1",7.41,25,"C=0.001","E3bg","Approximate","H4",,,"piperazine, 1-(p-toluene)sulphonyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1482","Cc1ccc(S(=O)(=O)N2CCNCC2)cc1","InChI=1S/C11H16N2O2S/c1-10-2-4-11(5-3-10)16(14,15)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3","pKaH1",7.39,20.1,"No details",,"Uncertain","H6",,,"piperazine, 1-(p-toluene)sulphonyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1483","c1cnccn1","InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H","pKaH1",0.65,27,"C=6x10-5, in aq. H2SO4 solutions","O6","Approximate","C25",,,"Pyrazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","27+2","H2SO4" +"perrin1483","c1cnccn1","InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H","pKaH2",-5.78,27,"C=6x10-5, in aq. H2SO4 solutions","O6","Uncertain","C25",,,"Pyrazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","27+2","H2SO4" +"perrin1483","c1cnccn1","InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H","pKaH1",0.51,20,"C=0.1","E3bg","Uncertain","A39",,,"Pyrazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1483","c1cnccn1","InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H","pKaH1",1.1,25,"C=2x10-4","O6","Uncertain","K13",,,"Pyrazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1483","c1cnccn1","InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H","pKaH1",0.6,"not_stated","In aq. HCl solutions","O6",,"W28",,,"Pyrazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HCl" +"perrin1484","CC(=O)c1nccnc1N=CN","InChI=1S/C7H8N4O/c1-5(12)6-7(11-4-8)10-3-2-9-6/h2-4H,1H3,(H2,8,10,11)","pKaH1",5.49,20,"Neutral molecule slowly ring-closes to give 4-methylpteridine","E3bg","Approximate","P23",,,"pyrazine, 3-acetyl-2-aminomethyleneamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1485","CNc1nc(C)c(C)nc1C(=N)N","InChI=1S/C8H13N5/c1-4-5(2)13-8(11-3)6(12-4)7(9)10/h1-3H3,(H3,9,10)(H,11,13)","pKaH1",9.43,20,"C=0.005","E3bg","Approximate","B122",,,"pyrazine, 2-amidino-5,6-dimethyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1486","CNc1nccnc1C(=N)N","InChI=1S/C6H9N5/c1-9-6-4(5(7)8)10-2-3-11-6/h2-3H,1H3,(H3,7,8)(H,9,11)","pKaH1",8.96,20,"C=0.005","E3bg","Approximate","B122",,,"pyrazine, 2-amidino-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1487","Nc1cnccn1","InChI=1S/C4H5N3/c5-4-3-6-1-2-7-4/h1-3H,(H2,5,7)","pKaH1",3.07,20,"C=0.05","E3bg","Approximate","A39",,,"pyrazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1487","Nc1cnccn1","InChI=1S/C4H5N3/c5-4-3-6-1-2-7-4/h1-3H,(H2,5,7)","pKaH1",2.93,25,"C=0.01","E3bg","Approximate","C24",,,"pyrazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1488","Nc1nccnc1C(=O)O","InChI=1S/C5H5N3O2/c6-4-3(5(9)10)7-1-2-8-4/h1-2H,(H2,6,8)(H,9,10)","pKaH1","<1",,"No details","O1","Uncertain","A19",,,"pyrazine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1488","Nc1nccnc1C(=O)O","InChI=1S/C5H5N3O2/c6-4-3(5(9)10)7-1-2-8-4/h1-2H,(H2,6,8)(H,9,10)","pKa1",3.7,,"No details","O1","Uncertain","A19",,,"pyrazine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1489","Cc1nc(N)c(C(=O)O)nc1C","InChI=1S/C7H9N3O2/c1-3-4(2)10-6(8)5(9-3)7(11)12/h1-2H3,(H2,8,10)(H,11,12)","pKaH1","<1",20,"C=0.005","O6","Uncertain","B122",,,"pyrazine, 2-amino-3-carboxy-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1489","Cc1nc(N)c(C(=O)O)nc1C","InChI=1S/C7H9N3O2/c1-3-4(2)10-6(8)5(9-3)7(11)12/h1-2H3,(H2,8,10)(H,11,12)","pKa1",4.48,20,"C=0.005","E3bg","Approximate","B122",,,"pyrazine, 2-amino-3-carboxy-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1490","NC=Nc1nccnc1C=O","InChI=1S/C6H6N4O/c7-4-10-6-5(3-11)8-1-2-9-6/h1-4H,(H2,7,9,10)","pKaH1",5.15,20,"Neutral molecule slowly ring-closes to give pteridine","E3bg","Approximate","P23",,,"pyrazine, 2-aminomethyleneamino-3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1490","NC=Nc1nccnc1C=O","InChI=1S/C6H6N4O/c7-4-10-6-5(3-11)8-1-2-9-6/h1-4H,(H2,7,9,10)","pKaH1",5.3,20,"Neutral molecule slowly ring-closes to give pteridine","O5","Uncertain","P23",,,"pyrazine, 2-aminomethyleneamino-3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1493","COC(=O)c1nccnc1C(=O)OC","InChI=1S/C8H8N2O4/c1-13-7(11)5-6(8(12)14-2)10-4-3-9-5/h3-4H,1-2H3","pKaH1","< -2.0","not_stated","C=10-4","O","Uncertain","M30",,,"pyrazine, 2,3-bismethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1494","NC(=O)c1cnccn1","InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)","pKaH1",-0.5,,"No details","O","Uncertain","R29",,,"pyrazine, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1495","CNc1nc(C)c(C)nc1C(N)=O","InChI=1S/C8H12N4O/c1-4-5(2)12-8(10-3)6(11-4)7(9)13/h1-3H3,(H2,9,13)(H,10,12)","pKaH1",2.68,20,"C=0.0025","E3bg","Approximate","B122",,,"pyrazine, 2-carbamoyl-5,6-dimethyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1496","CNc1nccnc1C(N)=O","InChI=1S/C6H8N4O/c1-8-6-4(5(7)11)9-2-3-10-6/h2-3H,1H3,(H2,7,11)(H,8,10)","pKaH1",2.09,20,"C=0.005","E3bg","Uncertain","B122",,,"pyrazine, 2-carbamoyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1497","O=C(O)c1nccnc1C(=O)O","InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)","pKaH2","< -2.0","not_stated","C=10-4","O","Uncertain","M30",,,"pyrazine, 2,3-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1497","O=C(O)c1nccnc1C(=O)O","InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)","pKaH1",0.9,"not_stated","C=10-4","O","Uncertain","M30",,,"pyrazine, 2,3-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1497","O=C(O)c1nccnc1C(=O)O","InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)","pKa2",3.57,"not_stated","C=0.01 to 0.1","E3bg","Uncertain","M30",,,"pyrazine, 2,3-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1498","Cn1ccncc1=O","InChI=1S/C5H6N2O/c1-7-3-2-6-4-5(7)8/h2-4H,1H3","pKaH1",-0.04,20,"C=10-4, in aq. H2SO4 solutions","O6","Approximate","A50",,,"pyrazine, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1499","Cn1ccncc1=S","InChI=1S/C5H6N2S/c1-7-3-2-6-4-5(7)8/h2-4H,1H3","pKaH1",-0.45,20,"C=2.5x10-5, in aq. H2SO4 solutions","O6","Approximate","A29",,,"pyrazine, 1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin1499","Cn1ccncc1=S","InChI=1S/C5H6N2S/c1-7-3-2-6-4-5(7)8/h2-4H,1H3","pKaH1",-0.18,25,"C=5x10-5","O6","Approximate","C24",,,"pyrazine, 1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH","room_temp.", +"perrin1500","Cc1cnc(C)cn1","InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3","pKaH1",1.85,27,"C=6x10-5, in aq. H2SO4 solutions","O6","Approximate","C25",,,"pyrazine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","27+2","H2SO4" +"perrin1500","Cc1cnc(C)cn1","InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3","pKaH2",-4.6,27,"C=6x10-5, in aq. H2SO4 solutions","O6","Uncertain","C25",,,"pyrazine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","27+2","H2SO4" +"perrin1500","Cc1cnc(C)cn1","InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3","pKaH1",1.97,"not_stated","C=0.01 to 0.1","E3bg","Uncertain","M30",,,"pyrazine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1500","Cc1cnc(C)cn1","InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3","pKaH1",2.1,25,"C=2x10-4","O6","Uncertain","K13",,,"pyrazine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1500","Cc1cnc(C)cn1","InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3","pKaH1",1.9,"not_stated","In aq. HCl solutions","O6","Uncertain","W28",,,"pyrazine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HCl" +"perrin1501","Cc1cncc(C)n1","InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3","pKaH1",1.9,27,"C=6x10-5, in aq. H2SO4 solutions","O6","Approximate","C25",,,"pyrazine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","27+2","H2SO4" +"perrin1501","Cc1cncc(C)n1","InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3","pKaH2",-4.57,27,"C=6x10-5, in aq. H2SO4 solutions","O6","Uncertain","C25",,,"pyrazine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","27+2","H2SO4" +"perrin1501","Cc1cncc(C)n1","InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3","pKaH1",2.5,25,"C=2x10-4","O6","Uncertain","K13",,,"pyrazine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1502","CN(C)c1cnccn1","InChI=1S/C6H9N3/c1-9(2)6-5-7-3-4-8-6/h3-5H,1-2H3","pKaH1",3.24,25,"C=0.01","E3bg","Approximate","C24",,,"pyrazine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1503","CNc1nccnc1-c1nc(C)cc(C)n1","InChI=1S/C11H13N5/c1-7-6-8(2)16-11(15-7)9-10(12-3)14-5-4-13-9/h4-6H,1-3H3,(H,12,14)","pKaH1",2.9,20,"C=0.01","E3bg","Approximate","B122",,,"pyrazine, 2-(4,6-dimethylpyrimidin-2-yl)-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1504","Oc1cnccn1","InChI=1S/C4H4N2O/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)","pKaH1",-0.1,20,"C=5x10-4, in aq. H2SO4 solutions","O6","Approximate","A50",,,"pyrazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1504","Oc1cnccn1","InChI=1S/C4H4N2O/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)","pKa1",8.25,20,"C=5x10-4, in aq. H2SO4 solutions","E3bg","Approximate","A32",,,"pyrazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"H2SO4" +"perrin1505","CC(C)Cc1cnc(CC(C)C)c(O)n1","InChI=1S/C12H20N2O/c1-8(2)5-10-7-13-11(6-9(3)4)12(15)14-10/h7-9H,5-6H2,1-4H3,(H,14,15)","pKaH1",1.7,"not_stated","In aq. HCl solutions","O6","Uncertain","W28",,,"pyrazine, 2-hydroxy-3,6-di-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin1506","Sc1cnccn1","InChI=1S/C4H4N2S/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)","pKaH1",-0.73,20,"C=2.5x10-5, in aq. H2SO4 solutions","O6","Uncertain","A29",,,"pyrazine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1506","Sc1cnccn1","InChI=1S/C4H4N2S/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)","pKa1",6.34,20,"C=0.005","E3bg","Approximate","A29",,,"pyrazine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1506","Sc1cnccn1","InChI=1S/C4H4N2S/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)","pKaH1",-0.24,25,"C=5x10-5","O6","Uncertain","C24",,,"pyrazine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","room_temp.", +"perrin1506","Sc1cnccn1","InChI=1S/C4H4N2S/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)","pKa1",6.75,25,"C=0.01, in 50% ethanol","E3bg","Uncertain","C24",,,"pyrazine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"50% ethanol" +"perrin1507","COc1cnccn1","InChI=1S/C5H6N2O/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","pKaH1",0.75,20,"C=0.05","E3bg","Uncertain","A50",,,"pyrazine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1508","Cc1cnccn1","InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3","pKaH1",1.45,27,"C=6x10-5, in aq. H2SO4 solutions","O6","Approximate","C25",,,"pyrazine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","27+2","H2SO4" +"perrin1508","Cc1cnccn1","InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3","pKaH2",-5.25,27,"C=6x10-5, in aq. H2SO4 solutions","O6","Uncertain","C25",,,"pyrazine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","27+2","H2SO4" +"perrin1508","Cc1cnccn1","InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3","pKaH1",1.47,"not_stated","C=0.01 to 0.1","E3bg","Uncertain","M30",,,"pyrazine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1508","Cc1cnccn1","InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3","pKaH1",1.5,25,"C=2x10-4","O6","Uncertain","K13",,,"pyrazine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1508","Cc1cnccn1","InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3","pKaH1",1.4,"not_stated","In aq. HCl solutions","O6","Uncertain","W28",,,"pyrazine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HCl" +"perrin1509","CNc1cnccn1","InChI=1S/C5H7N3/c1-6-5-4-7-2-3-8-5/h2-4H,1H3,(H,6,8)","pKaH1",3.39,25,"C=0.01","E3bg","Approximate","C24",,,"pyrazine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1510","CSc1cnccn1","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","pKaH1",0.48,20,"C=2.5x10-5, in aq. H2SO4 solutions","O6","Approximate","A29",,,"pyrazine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1510","CSc1cnccn1","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","pKaH1",0.55,25,"C=5x10-5","O6","Uncertain","C24",,,"pyrazine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","room_temp.", +"perrin1511","O=C(Cc1cnccn1)c1ccccn1","InChI=1S/C11H9N3O/c15-11(10-3-1-2-4-14-10)7-9-8-12-5-6-13-9/h1-6,8H,7H2","pKaH1",2.98,25,"Insufficient details","E3bg","Uncertain","N5",,,"pyrazine, 2-(α-picolinoylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1511","O=C(Cc1cnccn1)c1ccccn1","InChI=1S/C11H9N3O/c15-11(10-3-1-2-4-14-10)7-9-8-12-5-6-13-9/h1-6,8H,7H2","pKa1",10.21,25,"Insufficient details","E3bg","Uncertain","N5",,,"pyrazine, 2-(α-picolinoylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin1511","O=C(Cc1cnccn1)c1ccccn1","InChI=1S/C11H9N3O/c15-11(10-3-1-2-4-14-10)7-9-8-12-5-6-13-9/h1-6,8H,7H2","pKaH1",3.1,25,"Enol form, I=0.1, buffer solutions","O5","Uncertain","N5",,,"pyrazine, 2-(α-picolinoylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH","25 (assumed)", +"perrin1511","O=C(Cc1cnccn1)c1ccccn1","InChI=1S/C11H9N3O/c15-11(10-3-1-2-4-14-10)7-9-8-12-5-6-13-9/h1-6,8H,7H2","pKa1",9.4,25,"Enol form, I=0.1, buffer solutions","O5","Uncertain","N5",,,"pyrazine, 2-(α-picolinoylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A","25 (assumed)", +"perrin1511","O=C(Cc1cnccn1)c1ccccn1","InChI=1S/C11H9N3O/c15-11(10-3-1-2-4-14-10)7-9-8-12-5-6-13-9/h1-6,8H,7H2","pKaH1",1.9,25,"Keto form, I=0.1, buffer solutions","O5","Uncertain","N5",,,"pyrazine, 2-(α-picolinoylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH","25 (assumed)", +"perrin1511","O=C(Cc1cnccn1)c1ccccn1","InChI=1S/C11H9N3O/c15-11(10-3-1-2-4-14-10)7-9-8-12-5-6-13-9/h1-6,8H,7H2","pKa1",10.1,25,"Keto form, I=0.1, buffer solutions","O5","Uncertain","N5",,,"pyrazine, 2-(α-picolinoylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A","25 (assumed)", +"perrin1512","O=C(Cc1cnccn1)c1cccnc1","InChI=1S/C11H9N3O/c15-11(9-2-1-3-12-7-9)6-10-8-13-4-5-14-10/h1-5,7-8H,6H2","pKaH1",3.42,25,"Insufficient details","E3bg","Uncertain","N5",,,"pyrazine, 2-(β-picolinoylmethyl)-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1512","O=C(Cc1cnccn1)c1cccnc1","InChI=1S/C11H9N3O/c15-11(9-2-1-3-12-7-9)6-10-8-13-4-5-14-10/h1-5,7-8H,6H2","pKa1",10.53,25,"Insufficient details","E3bg","Uncertain","N5",,,"pyrazine, 2-(β-picolinoylmethyl)-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1512","O=C(Cc1cnccn1)c1cccnc1","InChI=1S/C11H9N3O/c15-11(9-2-1-3-12-7-9)6-10-8-13-4-5-14-10/h1-5,7-8H,6H2","pKaH1",3.5,25,"Enol form, I=0.1, buffer solutions","O5","Uncertain","N5",,,"pyrazine, 2-(β-picolinoylmethyl)-","['manual_inconsistent']",1,,"perrin",,"AH","25 (assumed)", +"perrin1512","O=C(Cc1cnccn1)c1cccnc1","InChI=1S/C11H9N3O/c15-11(9-2-1-3-12-7-9)6-10-8-13-4-5-14-10/h1-5,7-8H,6H2","pKa1",10.2,25,"Enol form, I=0.1, buffer solutions","O5","Uncertain","N5",,,"pyrazine, 2-(β-picolinoylmethyl)-","['manual_inconsistent']",1,,"perrin",,"A","25 (assumed)", +"perrin1512","O=C(Cc1cnccn1)c1cccnc1","InChI=1S/C11H9N3O/c15-11(9-2-1-3-12-7-9)6-10-8-13-4-5-14-10/h1-5,7-8H,6H2","pKaH1",2.7,25,"Keto form, I=0.1, buffer solutions","O5","Uncertain","N5",,,"pyrazine, 2-(β-picolinoylmethyl)-","['manual_inconsistent']",1,,"perrin",,"AH","25 (assumed)", +"perrin1512","O=C(Cc1cnccn1)c1cccnc1","InChI=1S/C11H9N3O/c15-11(9-2-1-3-12-7-9)6-10-8-13-4-5-14-10/h1-5,7-8H,6H2","pKa1",10.2,25,"Keto form, I=0.1, buffer solutions","O5","Uncertain","N5",,,"pyrazine, 2-(β-picolinoylmethyl)-","['manual_inconsistent']",1,,"perrin",,"A","25 (assumed)", +"perrin1513","O=C(Cc1cnccn1)c1ccncc1","InChI=1S/C11H9N3O/c15-11(9-1-3-12-4-2-9)7-10-8-13-5-6-14-10/h1-6,8H,7H2","pKaH1",4.17,25,"Insufficient details","E3bg","Uncertain","N5",,,"pyrazine, 2-(γ-picolinoylmethyl)-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1513","O=C(Cc1cnccn1)c1ccncc1","InChI=1S/C11H9N3O/c15-11(9-1-3-12-4-2-9)7-10-8-13-5-6-14-10/h1-6,8H,7H2","pKa1",9.72,25,"Insufficient details","E3bg","Uncertain","N5",,,"pyrazine, 2-(γ-picolinoylmethyl)-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1513","O=C(Cc1cnccn1)c1ccncc1","InChI=1S/C11H9N3O/c15-11(9-1-3-12-4-2-9)7-10-8-13-5-6-14-10/h1-6,8H,7H2","pKaH1",4.3,25,"Enol form, I=0.1, buffer solutions","O5","Uncertain","N5",,,"pyrazine, 2-(γ-picolinoylmethyl)-","['manual_inconsistent']",1,,"perrin",,"AH","25 (assumed)", +"perrin1513","O=C(Cc1cnccn1)c1ccncc1","InChI=1S/C11H9N3O/c15-11(9-1-3-12-4-2-9)7-10-8-13-5-6-14-10/h1-6,8H,7H2","pKa1",9.1,25,"Enol form, I=0.1, buffer solutions","O5","Uncertain","N5",,,"pyrazine, 2-(γ-picolinoylmethyl)-","['manual_inconsistent']",1,,"perrin",,"A","25 (assumed)", +"perrin1513","O=C(Cc1cnccn1)c1ccncc1","InChI=1S/C11H9N3O/c15-11(9-1-3-12-4-2-9)7-10-8-13-5-6-14-10/h1-6,8H,7H2","pKaH1",3.1,25,"Keto form, I=0.1, buffer solutions","O5","Uncertain","N5",,,"pyrazine, 2-(γ-picolinoylmethyl)-","['manual_inconsistent']",1,,"perrin",,"AH","25 (assumed)", +"perrin1513","O=C(Cc1cnccn1)c1ccncc1","InChI=1S/C11H9N3O/c15-11(9-1-3-12-4-2-9)7-10-8-13-5-6-14-10/h1-6,8H,7H2","pKa1",9.6,25,"Keto form, I=0.1, buffer solutions","O5","Uncertain","N5",,,"pyrazine, 2-(γ-picolinoylmethyl)-","['manual_inconsistent']",1,,"perrin",,"A","25 (assumed)", +"perrin1514","Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1","InChI=1S/C10H10N4O2S/c11-8-1-3-9(4-2-8)17(15,16)14-10-7-12-5-6-13-10/h1-7H,11H2,(H,13,14)","pKaH1",6.04,,"Corrected from 50% ethanol using calibration curve","E3bg","Uncertain","B47",,,"pyrazine, 2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"AH",,"50% ethanol" +"perrin1514","Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1","InChI=1S/C10H10N4O2S/c11-8-1-3-9(4-2-8)17(15,16)14-10-7-12-5-6-13-10/h1-7H,11H2,(H,13,14)","pKb",12.22,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"pyrazine, 2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1515","Cc1nc(C)c(C)nc1C","InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3","pKaH1",3.55,27,"C=6x10-5, in aq. H2SO4 solutions","O6","Approximate","C25",,,"pyrazine, tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","27+2","H2SO4" +"perrin1515","Cc1nc(C)c(C)nc1C","InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3","pKaH2",-2.7,27,"C=6x10-5, in aq. H2SO4 solutions","O6","Uncertain","C25",,,"pyrazine, tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","27+2","H2SO4" +"perrin1515","Cc1nc(C)c(C)nc1C","InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3","pKaH1",2.8,25,"C=6x10-5, in aq. H2SO4 solutions",,"Uncertain","K13",,,"pyrazine, tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin1515","Cc1nc(C)c(C)nc1C","InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3","pKaH1",3.7,"not_stated","0.002M acetate buffer","O5","Uncertain","W28",,,"pyrazine, tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1515","Cc1nc(C)c(C)nc1C","InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3","pKaH1",3.6,25,"0.002M acetate buffer","Polarographic","Uncertain","W28",,,"pyrazine, tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+0.5", +"perrin1516","Cc1cnc(C)c(C)n1","InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3","pKaH1",2.8,27,"Predicted from plot of pK versus number of methyl groups",,"Uncertain","C25",,,"pyrazine, trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1516","Cc1cnc(C)c(C)n1","InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3","pKaH2",-3.5,27,"Predicted from plot of pK versus number of methyl groups",,"Uncertain","C25",,,"pyrazine, trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1517","c1cn[nH]c1","InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)","pKaH1",2.48,25,"From rate of hydrolysis of ethyl formate","Kin","Uncertain","D22",,,"Pyrazole","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1518","CC1(C)C(=O)NN=C1N","InChI=1S/C5H9N3O/c1-5(2)3(6)7-8-4(5)9/h1-2H3,(H2,6,7)(H,8,9)","pKaH1",2.1,,,,,"V6",,,"pyrazole, 3-amino-4,5-dihydro-4,4-dimethyl-5-oxo-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1519","CC(C)C1C(=O)NN=C1N","InChI=1S/C6H11N3O/c1-3(2)4-5(7)8-9-6(4)10/h3-4H,1-2H3,(H2,7,8)(H,9,10)","pKaH1",2.8,,,,,"V6",,,"pyrazole, 3-amino-4,5-dihydro-4-isopropyl-5-oxo-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1520","NC1=NNC(=O)C1","InChI=1S/C3H5N3O/c4-2-1-3(7)6-5-2/h1H2,(H2,4,5)(H,6,7)","pKaH1",2.9,,,,,"V6",,,"pyrazole, 3-amino-4,5-dihydro-5-oxo-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1521","NC1=NN(c2ccccc2)C(=O)C1","InChI=1S/C9H9N3O/c10-8-6-9(13)12(11-8)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)","pKaH1",1.2,,,,,"V6",,,"pyrazole, 3-amino-4,5-dihydro-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1522","NCCc1cc[nH]n1","InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)","pKaH1",9.61,25,"C=0.003, I=0.015, “mixed” constant","E3bg","Approximate","H55",,,"pyrazole, 3-(2-aminoethyl)-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1522","NCCc1cc[nH]n1","InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)","pKaH2",2.02,20,"c and I not stated","O5","Uncertain","H55",,,"pyrazole, 3-(2-aminoethyl)-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1523","Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C","InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3","pKaH1",5.04,18,"C=0.01 to 0.04","E3dh, R4","Approximate","K53",,,"pyrazole, 2,3-dihydro-4-dimethylamino-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1524","Cc1cc(=O)n(-c2ccccc2)n1C","InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3","pKaH1",1.45,25,"No details","C1","Approximate","B79",,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1524","Cc1cc(=O)n(-c2ccccc2)n1C","InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3","pKaH1",1.46,25,"No details",,"Uncertain","H10",,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1524","Cc1cc(=O)n(-c2ccccc2)n1C","InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3","pKb",11.2,"not_stated","Estimated from titration in glacial acetic acid","E3bg","Uncertain","V7",,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin1524","Cc1cc(=O)n(-c2ccccc2)n1C","InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3","pKaH1",1.1,,"No details","O5","Uncertain","R31",,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1525","Cc1cc(=O)n(-c2ccccc2)[nH]1","InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3","pKaH1",1.05,,"No details","O5","Uncertain","R31",,,"pyrazole, 2,3-dihydro-5-methyl-3-oxo-2-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1526","O=c1cc[nH][nH]1","InChI=1S/C3H4N2O/c6-3-1-2-4-5-3/h1-2H,(H2,4,5,6)","pKb",11.5,"not_stated","Estimated from titration in glacial acetic acid","E3bg","Uncertain","V8",,,"pyrazole, 2,3-dihydro-3-oxo-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin1527","Cc1ccn(C)n1","InChI=1S/C5H8N2/c1-5-3-4-7(2)6-5/h3-4H,1-2H3","pKaH1",3.11,25,,"Solubility","Uncertain","D22",,,"pyrazole, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1528","Cc1cc(C)[nH]n1","InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)","pKaH1",4.38,25,,"Solubility","Uncertain","D22",,,"pyrazole, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1529","Cn1cccn1","InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3","pKaH1",2.04,25,"From rate of hydrolysis of ethyl formate","Kin","Uncertain","D22",,,"pyrazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1530","Cc1ccn[nH]1","InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)","pKaH1",3.56,25,,"Solubility","Uncertain","D22",,,"pyrazole, 3-methyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1532","c1ccnnc1","InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H","pKaH1",2.24,20,"C=0.1","E3bg","Approximate","A39",,,"Pyridazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1532","c1ccnnc1","InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H","pKaH1",2.96,20.5,"C=0.003, no hydrolysis correction","E3d","Uncertain","L29",,,"Pyridazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1533","Nc1cccnn1","InChI=1S/C4H5N3/c5-4-2-1-3-6-7-4/h1-3H,(H2,5,7)","pKaH1",5.19,20,"No details",,"Uncertain","A39",,,"pyridazine, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1534","Nc1ccnnc1","InChI=1S/C4H5N3/c5-4-1-2-6-7-3-4/h1-3H,(H2,5,6)","pKaH1",6.65,20,"C=0.02","E3bg","Approximate","A14",,,"pyridazine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1535","Cc1ccc(N)nn1","InChI=1S/C5H7N3/c1-4-2-3-5(6)8-7-4/h2-3H,1H3,(H2,6,8)","pKaH1",5.29,20,"C=0.01","E3bg","Approximate","M32",,,"pyridazine, 3-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1536","CCCCc1cccnn1","InChI=1S/C8H12N2/c1-2-3-5-8-6-4-7-9-10-8/h4,6-7H,2-3,5H2,1H3","pKaH1",3.49,18,"C=0.004, no hydrolysis correction","E3d","Uncertain","L29",,,"pyridazine, 3-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1537","NC(=O)c1cccnn1","InChI=1S/C5H5N3O/c6-5(9)4-2-1-3-7-8-4/h1-3H,(H2,6,9)","pKaH1",1,,"No details","O","Uncertain","R29",,,"pyridazine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1538","NC(=O)c1ccnnc1","InChI=1S/C5H5N3O/c6-5(9)4-1-2-7-8-3-4/h1-3H,(H2,6,9)","pKaH1",1,,"No details","O","Uncertain","R29",,,"pyridazine, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1539","Cn1ccc(=O)cn1","InChI=1S/C5H6N2O/c1-7-3-2-5(8)4-6-7/h2-4H,1H3","pKaH1",1.02,20,"C=6x10-5, in aq. H2SO4 solutions","O6","Approximate","A29",,,"pyridazine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1539","Cn1ccc(=O)cn1","InChI=1S/C5H6N2O/c1-7-3-2-5(8)4-6-7/h2-4H,1H3","pKaH1",1.1,,"C=6x10-5, in aq. H2SO4 solutions","O6","Uncertain","E17",,,"pyridazine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1540","Cn1ncccc1=O","InChI=1S/C5H6N2O/c1-7-5(8)3-2-4-6-7/h2-4H,1H3","pKaH1",-2.1,20,"C=1.4x10-4, unstable in aq. H2SO4 solutions","O6","Uncertain","A29",,,"pyridazine, 1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1541","Cn1ccc(=S)cn1","InChI=1S/C5H6N2S/c1-7-3-2-5(8)4-6-7/h2-4H,1H3","pKaH1",-0.83,20,"C=4x10-5, in aq. H2SO4 solutions","O6","Uncertain","A29",,,"pyridazine, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin1542","Cn1ncccc1=S","InChI=1S/C5H6N2S/c1-7-5(8)3-2-4-6-7/h2-4H,1H3","pKaH1",-2.95,20,"C=2.5x10-5, in aq. H2SO4 solutions","O6","Uncertain","A29",,,"pyridazine, 2,3-dihydro-2-methyl-3-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin1543","Oc1ccc(O)nn1","InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)","pKaH1",-2.2,20,"C=2x10-4, in aq. H2SO4 solutions","O6","Uncertain","A50",,,"pyridazine, 3,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1543","Oc1ccc(O)nn1","InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)","pKa1",5.71,20,"C=0.02","E3bg","Approximate","A50",,,"pyridazine, 3,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","20 (assumed)", +"perrin1543","Oc1ccc(O)nn1","InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)","pKa2","~13",20,"C=0.02","E3bg","Uncertain","A50",,,"pyridazine, 3,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","20 (assumed)", +"perrin1544","COc1ccc(OC)nn1","InChI=1S/C6H8N2O2/c1-9-5-3-4-6(10-2)8-7-5/h3-4H,1-2H3","pKaH1",1.61,20,"C=0.02","E3bg","Uncertain","A50",,,"pyridazine, 3,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1545","Cc1ccnnc1C","InChI=1S/C6H8N2/c1-5-3-4-7-8-6(5)2/h3-4H,1-2H3","pKaH1",4.1,16,"C=0.003, no hydrolysis correction","E3d","Uncertain","L29",,,"pyridazine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1546","Cc1cnnc(C)c1","InChI=1S/C6H8N2/c1-5-3-6(2)8-7-4-5/h3-4H,1-2H3","pKaH1",4.11,17.5,"C=0.004, no hydrolysis correction","E3d","Uncertain","L29",,,"pyridazine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1547","Cc1ccc(C)nn1","InChI=1S/C6H8N2/c1-5-3-4-6(2)8-7-5/h3-4H,1-2H3","pKaH1",3.99,16.5,"C=0.004, no hydrolysis correction","E3d","Uncertain","L29",,,"pyridazine, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1548","Cc1cnncc1C","InChI=1S/C6H8N2/c1-5-3-7-8-4-6(5)2/h3-4H,1-2H3","pKaH1",4.13,16,"C=0.002, no hydrolysis correction","E3d","Uncertain","L29",,,"pyridazine, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1549","CCc1cccnn1","InChI=1S/C6H8N2/c1-2-6-4-3-5-7-8-6/h3-5H,2H2,1H3","pKaH1",3.58,16.5,"C=0.003, no hydrolysis correction","E3d","Uncertain","L29",,,"pyridazine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1550","CCc1cc(C)nnc1C","InChI=1S/C8H12N2/c1-4-8-5-6(2)9-10-7(8)3/h5H,4H2,1-3H3","pKaH1",4.73,17.5,"C=0.004, no hydrolysis correction","E3d","Uncertain","L29",,,"pyridazine, 4-ethyl-3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1551","CCc1ccc(C)nn1","InChI=1S/C7H10N2/c1-3-7-5-4-6(2)8-9-7/h4-5H,3H2,1-2H3","pKaH1",4.17,20,"C=0.003, no hydrolysis correction","E3d","Uncertain","L29",,,"pyridazine, 3-ethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1552","CCc1ccnnc1C","InChI=1S/C7H10N2/c1-3-7-4-5-8-9-6(7)2/h4-5H,3H2,1-2H3","pKaH1",4.03,20.5,"C=0.003, no hydrolysis correction","E3d","Uncertain","L29",,,"pyridazine, 4-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1553","CCc1cnnc(C)c1","InChI=1S/C7H10N2/c1-3-7-4-6(2)9-8-5-7/h4-5H,3H2,1-2H3","pKaH1",4.17,17,"C=0.003, no hydrolysis correction","E3d","Uncertain","L29",,,"pyridazine, 4-ethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1554","CCN1NC(C)=CC(C)=C1C","InChI=1S/C9H16N2/c1-5-11-9(4)7(2)6-8(3)10-11/h6,10H,5H2,1-4H3","pKaH1",5.17,16.5,"C=0.002","E3d","Uncertain","L29",,,"pyridazine, 1-ethyl-3,5,6-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1555","Oc1cccnn1","InChI=1S/C4H4N2O/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)","pKaH1",-1.8,20,"C=2x10-4, in aq. H2SO4 solutions","O6","Uncertain","A50",,,"pyridazine, 3-hydroxy-","['manual_inconsistent']",1,,"perrin",,"AH",,"H2SO4" +"perrin1555","Oc1cccnn1","InChI=1S/C4H4N2O/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)","pKa1",10.5,20,"C=0.02","E3bg","Approximate","A50",,,"pyridazine, 3-hydroxy-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1556","Oc1ccnnc1","InChI=1S/C4H4N2O/c7-4-1-2-5-6-3-4/h1-3H,(H,5,7)","pKaH1",1.07,20,"C=5x10-5, in aq. H2SO4 solutions","O6","Uncertain","A50",,,"pyridazine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1556","Oc1ccnnc1","InChI=1S/C4H4N2O/c7-4-1-2-5-6-3-4/h1-3H,(H,5,7)","pKa1",8.72,20,"C=0.02","E3bg","Approximate","A50",,,"pyridazine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1557","Sc1cccnn1","InChI=1S/C4H4N2S/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)","pKaH1",-2.68,20,"C=5x10-5, in aq. H2SO4 solutions","O6","Uncertain","A29",,,"pyridazine, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1557","Sc1cccnn1","InChI=1S/C4H4N2S/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)","pKa1",8.32,20,"C=0.005","E3bg","Approximate","A29",,,"pyridazine, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1558","Sc1ccnnc1","InChI=1S/C4H4N2S/c7-4-1-2-5-6-3-4/h1-3H,(H,5,7)","pKaH1",-0.75,20,"C=4x10-5, in aq. H2SO4 solutions","O6","Uncertain","A29",,,"pyridazine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1558","Sc1ccnnc1","InChI=1S/C4H4N2S/c7-4-1-2-5-6-3-4/h1-3H,(H,5,7)","pKa1",6.55,20,"C=0.001","E3bg","Approximate","A29",,,"pyridazine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1559","COc1cccnn1","InChI=1S/C5H6N2O/c1-8-5-3-2-4-6-7-5/h2-4H,1H3","pKaH1",2.48,20,"C=0.02","E3bg","Approximate","A50",,,"pyridazine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1560","COc1ccnnc1","InChI=1S/C5H6N2O/c1-8-5-2-3-6-7-4-5/h2-4H,1H3","pKaH1",3.66,20,"C=0.02","E3bg","Approximate","A50",,,"pyridazine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1561","Cc1cccnn1","InChI=1S/C5H6N2/c1-5-3-2-4-6-7-5/h2-4H,1H3","pKaH1",3.46,16.5,"C=0.004, no hydrolysis correction","E3d","Uncertain","L29",,,"pyridazine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1562","Cc1ccnnc1","InChI=1S/C5H6N2/c1-5-2-3-6-7-4-5/h2-4H,1H3","pKaH1",2.92,"not_stated","C=0.01 to 0.1","E3bg","Uncertain","M30",,,"pyridazine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1562","Cc1ccnnc1","InChI=1S/C5H6N2/c1-5-2-3-6-7-4-5/h2-4H,1H3","pKaH1",3.53,16.5,"C=0.003, no hydrolysis correction","E3d","Uncertain","L29",,,"pyridazine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1563","CCCc1ccc(C)nn1","InChI=1S/C8H12N2/c1-3-4-8-6-5-7(2)9-10-8/h5-6H,3-4H2,1-2H3","pKaH1",4.25,17.5,"C=0.004, no hydrolysis correction","E3d","Uncertain","L29",,,"pyridazine, 3-methyl-6-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1564","CSc1cccnn1","InChI=1S/C5H6N2S/c1-8-5-3-2-4-6-7-5/h2-4H,1H3","pKaH1",2.26,20,"C=2.5x10-5, in aq. H2SO4 solutions","O6","Approximate","A29",,,"pyridazine, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1565","CSc1ccnnc1","InChI=1S/C5H6N2S/c1-8-5-2-3-6-7-4-5/h2-4H,1H3","pKaH1",3.24,20,"C=0.005","E3bg","Approximate","A29",,,"pyridazine, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1566","CCCCCc1cccnn1","InChI=1S/C9H14N2/c1-2-3-4-6-9-7-5-8-10-11-9/h5,7-8H,2-4,6H2,1H3","pKaH1",3.7,19,"C=0.003, no hydrolysis correction","E3d","Uncertain","L29",,,"pyridazine, 3-n-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1567","CCCc1cccnn1","InChI=1S/C7H10N2/c1-2-4-7-5-3-6-8-9-7/h3,5-6H,2,4H2,1H3","pKaH1",3.59,16.5,"C=0.003, no hydrolysis correction","E3d","Uncertain","L29",,,"pyridazine, 3-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1568","Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1","InChI=1S/C10H10N4O2S/c11-8-3-5-9(6-4-8)17(15,16)14-10-2-1-7-12-13-10/h1-7H,11H2,(H,13,14)","pKa1",7.06,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3bh","Uncertain","B47",,,"pyridazine, 3-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1568","Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1","InChI=1S/C10H10N4O2S/c11-8-3-5-9(6-4-8)17(15,16)14-10-2-1-7-12-13-10/h1-7H,11H2,(H,13,14)","pKb1",11.52,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3bh","Uncertain","B47",,,"pyridazine, 3-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1568","Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1","InChI=1S/C10H10N4O2S/c11-8-3-5-9(6-4-8)17(15,16)14-10-2-1-7-12-13-10/h1-7H,11H2,(H,13,14)","pKb2",12.7,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3bh","Uncertain","B47",,,"pyridazine, 3-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1569","Cc1nnc(C)c(C)c1C","InChI=1S/C8H12N2/c1-5-6(2)8(4)10-9-7(5)3/h1-4H3","pKaH1",5.36,16.5,"C=0.001","E3d","Uncertain","L29",,,"pyridazine, 3,4,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1570","Cc1cc(C)c(C)nn1","InChI=1S/C7H10N2/c1-5-4-6(2)8-9-7(5)3/h4H,1-3H3","pKaH1",4.81,16,"C=0.003, no hydrolysis correction","E3d","Uncertain","L29",,,"pyridazine, 3,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1572","CN1C=C(O)C=C[NH2+]1.[Cl-]","InChI=1S/C5H8N2O.ClH/c1-7-4-5(8)2-3-6-7;/h2-4,6,8H,1H3;1H","pKaH1",1.71,20,"C=0.01","E3bg","Uncertain","M29",,,"4-Hydroxy-2-methylpyridazinium chloride","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1573","CN1NC=CC=C1S","InChI=1S/C5H8N2S/c1-7-5(8)3-2-4-6-7/h2-4,6,8H,1H3","pKaH1",-2.95,20,"C=2.5x10-5, in aq. H2SO4 solutions","O6","Uncertain","A29",,,"N(2)-Methyl-3-mercaptopyridazine","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin1574","c1cncnc1","InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H","pKaH1",1.23,20,"C=0.07","E3bg","Uncertain","A39",,,"Pyrimidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1574","c1cncnc1","InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H","pKaH1",1.31,,"No details","E3b","Uncertain","B76",,,"Pyrimidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1574","c1cncnc1","InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H","pKaH2",-6.3,20,"In aq. H2SO4 solutions","O6","Uncertain","A52",,,"Pyrimidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin1575","Nc1ncccn1","InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)","pKaH1",3.45,20,"C=0.1","E3bg","Approximate","A39",,,"pyrimidine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1576","Nc1ccncn1","InChI=1S/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7)","pKaH1",5.69,20,"C=0.005","E3bg","Approximate","A39",,,"pyrimidine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1577","Nc1cncnc1","InChI=1S/C4H5N3/c5-4-1-6-3-7-2-4/h1-3H,5H2","pKaH1",2.51,25,"C=0.1","E3bg","Approximate","W27",,,"pyrimidine, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1577","Nc1cncnc1","InChI=1S/C4H5N3/c5-4-1-6-3-7-2-4/h1-3H,5H2","pKaH1",2.53,40,"C=0.1","E3bg","Approximate","W27",,,"pyrimidine, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1577","Nc1cncnc1","InChI=1S/C4H5N3/c5-4-1-6-3-7-2-4/h1-3H,5H2","pKaH1",2.83,20,"No details",,"Uncertain","A39",,,"pyrimidine, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1578","Cc1ncc(CN)c(N)n1","InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)","pKaH1",7.1,,"No details",,"Uncertain","K56",,,"pyrimidine, 4-amino-5-aminomethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1578","Cc1ncc(CN)c(N)n1","InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)","pKaH2",4,,"No details",,"Uncertain","K56",,,"pyrimidine, 4-amino-5-aminomethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1579","Nc1ncc(Br)cn1","InChI=1S/C4H4BrN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)","pKaH1",1.95,20,"C=1.7x10-4","O6","Approximate","B118",,,"pyrimidine, 2-amino-5-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1580","Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O","InChI=1S/C7H7ClN4O4/c8-7-11-4(6(15)16)3(9)5(12-7)10-1-2(13)14/h1,9H2,(H,13,14)(H,15,16)(H,10,11,12)","pKaH1",3.05,25,"C=0.004","E3bg","Uncertain","C36",,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room", +"perrin1580","Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O","InChI=1S/C7H7ClN4O4/c8-7-11-4(6(15)16)3(9)5(12-7)10-1-2(13)14/h1,9H2,(H,13,14)(H,15,16)(H,10,11,12)","pKa1",4.48,25,"C=0.004","E3bg","Uncertain","C36",,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","Room", +"perrin1581","CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)O)n1","InChI=1S/C9H13N5O4/c1-14(2)9-12-6(8(17)18)5(10)7(13-9)11-3-4(15)16/h3,10H2,1-2H3,(H,15,16)(H,17,18)(H,11,12,13)","pKaH1",9.85,25,"C=0.005","E3bg","Uncertain","C36",,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room", +"perrin1581","CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)O)n1","InChI=1S/C9H13N5O4/c1-14(2)9-12-6(8(17)18)5(10)7(13-9)11-3-4(15)16/h3,10H2,1-2H3,(H,15,16)(H,17,18)(H,11,12,13)","pKaH1",9.77,25,"C=0.005","O5","Uncertain","C36",,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room", +"perrin1582","CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1","InChI=1S/C9H12N4O5/c1-2-18-9-12-6(8(16)17)5(10)7(13-9)11-3-4(14)15/h2-3,10H2,1H3,(H,14,15)(H,16,17)(H,11,12,13)","pKaH1",3.6,25,"C=0.002","E3bg","Uncertain","C36",,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room", +"perrin1582","CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1","InChI=1S/C9H12N4O5/c1-2-18-9-12-6(8(16)17)5(10)7(13-9)11-3-4(14)15/h2-3,10H2,1H3,(H,14,15)(H,16,17)(H,11,12,13)","pKa1",7.33,25,"C=0.002","E3bg","Uncertain","C36",,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","Room", +"perrin1583","CC(=Nc1ncncc1N)C(=O)O","InChI=1S/C7H8N4O2/c1-4(7(12)13)11-6-5(8)2-9-3-10-6/h2-3H,8H2,1H3,(H,12,13)","pKaH1",3.04,20,"No details",,"Uncertain","A25",,,"pyrimidine, 5-amino-4-(1-carboxyethylidene)imino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1583","CC(=Nc1ncncc1N)C(=O)O","InChI=1S/C7H8N4O2/c1-4(7(12)13)11-6-5(8)2-9-3-10-6/h2-3H,8H2,1H3,(H,12,13)","pKa1",7.1,20,"No details",,"Uncertain","A25",,,"pyrimidine, 5-amino-4-(1-carboxyethylidene)imino-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin1584","Nc1ncncc1NCC(=O)O","InChI=1S/C6H8N4O2/c7-6-4(1-8-3-10-6)9-2-5(11)12/h1,3,9H,2H2,(H,11,12)(H2,7,8,10)","pKaH1",2.99,20,"C=0.01","E3bg","Approximate","A32",,,"pyrimidine, 4-amino-5-carboxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1584","Nc1ncncc1NCC(=O)O","InChI=1S/C6H8N4O2/c7-6-4(1-8-3-10-6)9-2-5(11)12/h1,3,9H,2H2,(H,11,12)(H2,7,8,10)","pKa1",6.7,20,"C=0.01","E3bg","Approximate","A32",,,"pyrimidine, 4-amino-5-carboxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1585","Nc1cncnc1NCC(=O)O","InChI=1S/C6H8N4O2/c7-4-1-8-3-10-6(4)9-2-5(11)12/h1,3H,2,7H2,(H,11,12)(H,8,9,10)","pKaH1",2.9,20,"C=0.03, pk1 uncert. because of tendency to ring-closure","E3bg","Uncertain","A19",,,"pyrimidine, 5-amino-4-carboxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1585","Nc1cncnc1NCC(=O)O","InChI=1S/C6H8N4O2/c7-4-1-8-3-10-6(4)9-2-5(11)12/h1,3H,2,7H2,(H,11,12)(H,8,9,10)","pKa1",6.59,20,"C=0.03","E3bg","Approximate","A19",,,"pyrimidine, 5-amino-4-carboxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1586","Nc1cc(Cl)ncn1","InChI=1S/C4H4ClN3/c5-3-1-4(6)8-2-7-3/h1-2H,(H2,6,7,8)","pKaH1",2.1,20,"C=0.005","E3bg","Uncertain","B117",,,"pyrimidine, 4-amino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1587","Cc1cc(N)nc(Nc2ccc(Cl)cc2)n1","InChI=1S/C11H11ClN4/c1-7-6-10(13)16-11(14-7)15-9-4-2-8(12)3-5-9/h2-6H,1H3,(H3,13,14,15,16)","pKaH1",6.6,25,"I variable","O5","Uncertain","G2",,,"pyrimidine, 4-amino-2-(4-chloroanilino)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1588","CNc1nc(N)cc(Cl)n1","InChI=1S/C5H7ClN4/c1-8-5-9-3(6)2-4(7)10-5/h2H,1H3,(H3,7,8,9,10)","pKaH1",3.79,20,"C=0.005","E3bg","Approximate","B124",,,"pyrimidine, 4-amino-6-chloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1589","Cn1c(N)nc(Cl)cc1=N","InChI=1S/C5H7ClN4/c1-10-4(7)2-3(6)9-5(10)8/h2,7H,1H3,(H2,8,9)","pKaH1",9.87,20,"C=0.01","E3bg","Approximate","B124",,,"pyrimidine, 2-amino-4-chloro-1,6-dihydro-6-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1590","CCOC(=O)CNc1nc(Cl)ncc1N","InChI=1S/C8H11ClN4O2/c1-2-15-6(14)4-11-7-5(10)3-12-8(9)13-7/h3H,2,4,10H2,1H3,(H,11,12,13)","pKaH1",2.61,20,"C=0.0025","E3bg","Approximate","C34",,,"pyrimidine, 5-amino-2-chloro-4-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1590","CCOC(=O)CNc1nc(Cl)ncc1N","InChI=1S/C8H11ClN4O2/c1-2-15-6(14)4-11-7-5(10)3-12-8(9)13-7/h3H,2,4,10H2,1H3,(H,11,12,13)","pKaH1",2.57,20,"In aq. HCl solutions","O6","Approximate","C34",,,"pyrimidine, 5-amino-2-chloro-4-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin1591","CCN(CC)CCNc1nc(N)nc(C)c1C","InChI=1S/C12H23N5/c1-5-17(6-2)8-7-14-11-9(3)10(4)15-12(13)16-11/h5-8H2,1-4H3,(H3,13,14,15,16)","pKaH1",9.7,25,"I variable","E3bg","Uncertain","G2",,,"pyrimidine, 2-amino-4-diethylaminoethylamino-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1591","CCN(CC)CCNc1nc(N)nc(C)c1C","InChI=1S/C12H23N5/c1-5-17(6-2)8-7-14-11-9(3)10(4)15-12(13)16-11/h5-8H2,1-4H3,(H3,13,14,15,16)","pKaH2",7.9,25,"I variable","E3bg","Uncertain","G2",,,"pyrimidine, 2-amino-4-diethylaminoethylamino-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1592","CCN(CC)CCNc1cc(C)nc(N)n1","InChI=1S/C11H21N5/c1-4-16(5-2)7-6-13-10-8-9(3)14-11(12)15-10/h8H,4-7H2,1-3H3,(H3,12,13,14,15)","pKaH1",9.55,25,"I~0.01","E3bg","Uncertain","G2",,,"pyrimidine, 2-amino-4-diethylaminoethylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1592","CCN(CC)CCNc1cc(C)nc(N)n1","InChI=1S/C11H21N5/c1-4-16(5-2)7-6-13-10-8-9(3)14-11(12)15-10/h8H,4-7H2,1-3H3,(H3,12,13,14,15)","pKaH2",7.5,25,"I~0.01","E3bg","Uncertain","G2",,,"pyrimidine, 2-amino-4-diethylaminoethylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1592","CCN(CC)CCNc1cc(C)nc(N)n1","InChI=1S/C11H21N5/c1-4-16(5-2)7-6-13-10-8-9(3)14-11(12)15-10/h8H,4-7H2,1-3H3,(H3,12,13,14,15)","pKaH2",7.7,25,"I variable","O5","Uncertain","G2",,,"pyrimidine, 2-amino-4-diethylaminoethylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1593","CCN(CC)CCNc1nc(C)cc(N)n1","InChI=1S/C11H21N5/c1-4-16(5-2)7-6-13-11-14-9(3)8-10(12)15-11/h8H,4-7H2,1-3H3,(H3,12,13,14,15)","pKaH1",9.8,25,"I~0.01","E3bg","Uncertain","G11",,,"pyrimidine, 4-amino-2-diethylaminoethylamino-6-methyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1593","CCN(CC)CCNc1nc(C)cc(N)n1","InChI=1S/C11H21N5/c1-4-16(5-2)7-6-13-11-14-9(3)8-10(12)15-11/h8H,4-7H2,1-3H3,(H3,12,13,14,15)","pKaH2",6.85,25,"I~0.01","E3bg","Uncertain","G11",,,"pyrimidine, 4-amino-2-diethylaminoethylamino-6-methyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1593","CCN(CC)CCNc1nc(C)cc(N)n1","InChI=1S/C11H21N5/c1-4-16(5-2)7-6-13-11-14-9(3)8-10(12)15-11/h8H,4-7H2,1-3H3,(H3,12,13,14,15)","pKaH2",7.1,25,"I variable","O5","Uncertain","G11",,,"pyrimidine, 4-amino-2-diethylaminoethylamino-6-methyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1594","Cc1cn(C)c(=O)nc1N","InChI=1S/C6H9N3O/c1-4-3-9(2)6(10)8-5(4)7/h3H,1-2H3,(H2,7,8,10)","pKaH1",4.69,"not_stated","In 0.025M acetate buffers","O5","Uncertain","F32",,,"pyrimidine, 4-amino-1,2-dihydro-1,5-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1595","Cn1ccc(=N)nc1N","InChI=1S/C5H8N4/c1-9-3-2-4(6)8-5(9)7/h2-3H,1H3,(H3,6,7,8)","pKaH1",12.9,10.5,"C=7x10-5","O7","Uncertain","B124",,,"pyrimidine, 2-amino-1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1596","Cn1cnc(N)cc1=N","InChI=1S/C5H8N4/c1-9-3-8-4(6)2-5(9)7/h2-3,7H,6H2,1H3","pKaH1",11.94,20,"C=0.01, as hydrochloride","E3bg","Approximate","B122",,,"pyrimidine, 4-amino-1,6-dihydro-6-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1597","Cn1cnc(=N)c(N)c1","InChI=1S/C5H8N4/c1-9-2-4(6)5(7)8-3-9/h2-3,7H,6H2,1H3","pKaH1",">=12.43",20,"C=0.05","E3bg","Uncertain","B124",,,"pyrimidine, 5-amino-1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1598","CSc1cc(=N)nc(N)n1C","InChI=1S/C6H10N4S/c1-10-5(11-2)3-4(7)9-6(10)8/h3H,1-2H3,(H3,7,8,9)","pKaH1",">=11.9",20,"C=0.1","E3bg","Uncertain","B124",,,"pyrimidine, 2-amino-1,4-dihydro-4-imino-1-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1599","CSc1cc(=N)n(C)c(N)n1","InChI=1S/C6H10N4S/c1-10-4(7)3-5(11-2)9-6(10)8/h3,7H,1-2H3,(H2,8,9)","pKaH1",">=11.2",20,"C=0.02","E3bg","Uncertain","B124",,,"pyrimidine, 2-amino-3,4-dihydro-4-imino-3-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1600","CSc1nc(=N)c(N)cn1C","InChI=1S/C6H10N4S/c1-10-3-4(7)5(8)9-6(10)11-2/h3,8H,7H2,1-2H3","pKaH1",">=12.53",20,"C=0.05","E3bg","Uncertain","B124",,,"pyrimidine, 5-amino-1,4-dihydro-4-imino-1-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1601","Cn1cc([N+](=O)[O-])c(N)nc1=O","InChI=1S/C5H6N4O3/c1-8-2-3(9(11)12)4(6)7-5(8)10/h2H,1H3,(H2,6,7,10)","pKaH1",1.35,"not_stated",,"O6, O5","Uncertain","F31",,,"pyrimidine, 4-amino-1,2-dihydro-1-methyl-5-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1601","Cn1cc([N+](=O)[O-])c(N)nc1=O","InChI=1S/C5H6N4O3/c1-8-2-3(9(11)12)4(6)7-5(8)10/h2H,1H3,(H2,6,7,10)","pKa1",10.55,"not_stated",,"O6, O5","Uncertain","F31",,,"pyrimidine, 4-amino-1,2-dihydro-1-methyl-5-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1602","Cn1ccc(N)nc1=O","InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)","pKaH1",4.57,,"No details",,"Uncertain","K12",,,"pyrimidine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1602","Cn1ccc(N)nc1=O","InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)","pKaH1",4.48,"not_stated","In 0.025M acetate buffers","O5","Uncertain","F30",,,"pyrimidine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1603","Cn1cnc(N)cc1=O","InChI=1S/C5H7N3O/c1-8-3-7-4(6)2-5(8)9/h2-3H,6H2,1H3","pKaH1",0.98,20,,"E3bg","Uncertain","B117",,,"pyrimidine, 4-amino-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1604","Cn1c(N)ccnc1=O","InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3","pKaH1",7.4,25,"I=0.1, ""mixed"" constant","O5","Uncertain","B109",,,"pyrimidine, 4-amino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1605","Cn1c(N)ccnc1=S","InChI=1S/C5H7N3S/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3","pKaH1",0,20,"In aq. H2SO4 solutions","O5","Uncertain","B117",,,"pyrimidine, 6-amino-1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin1605","Cn1c(N)ccnc1=S","InChI=1S/C5H7N3S/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3","pKa1",9.88,20,"In aq. H2SO4 solutions","O5","Approximate","B117",,,"pyrimidine, 6-amino-1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",,"H2SO4" +"perrin1606","Cc1cc(C)nc(N)n1","InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)","pKaH1",4.82,20,"C=0.006","E3bg","Approximate","A39",,,"pyrimidine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1606","Cc1cc(C)nc(N)n1","InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)","pKaH1",4.95,25,"I=0.005","E3bg","Uncertain","G2",,,"pyrimidine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1606","Cc1cc(C)nc(N)n1","InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)","pKaH1",5,25,"I variable","O5","Uncertain","G2",,,"pyrimidine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1607","CN(C)c1ccnc(N)n1","InChI=1S/C6H10N4/c1-10(2)5-3-4-8-6(7)9-5/h3-4H,1-2H3,(H2,7,8,9)","pKaH1",7.94,20,"C=0.005","E3bg","Approximate","B115",,,"pyrimidine, 2-amino-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1608","CCOC(=O)CNc1nc(N(C)C)nc(C(=O)OCC)c1N","InChI=1S/C13H21N5O4/c1-5-21-8(19)7-15-11-9(14)10(12(20)22-6-2)16-13(17-11)18(3)4/h5-7,14H2,1-4H3,(H,15,16,17)","pKaH1",6.12,25,"C=0.001","E3bg","Uncertain","C26",,,"pyrimidine, 5-amino-2-dimethylamino-4-ethoxycarbonyl-6-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room", +"perrin1609","Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1","InChI=1S/C16H13N3/c17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h1-11H,(H2,17,18,19)","pKaH1",3.74,20,"In formate and acetate buffers","O5","Approximate","B115",,,"pyrimidine, 2-amino-4,6-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1610","CCOC(=O)CNc1nc(OCC)nc(C(=O)OCC)c1N","InChI=1S/C13H20N4O5/c1-4-20-8(18)7-15-11-9(14)10(12(19)21-5-2)16-13(17-11)22-6-3/h4-7,14H2,1-3H3,(H,15,16,17)","pKaH1",4.58,25,"C=0.001","E3bg","Uncertain","C36",,,"pyrimidine, 5-amino-2-ethoxy-4-ethoxycarbonyl-6-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room", +"perrin1611","Nc1nc(O)ncc1F","InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)","pKaH1",2.9,"not_stated","In aq. HCl solutions","O5","Uncertain","W17",," For pKs of hydroxyderivatives of 2- and 4-aminopyrimidines in 50% ethanol, see ref. D18","pyrimidine, 4-amino-5-fluoro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin1612","Nc1nccc(O)n1","InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)","pKaH1",3.96,20,"C=0.08, as hydrochloride","O5","Approximate","B124",,,"pyrimidine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1612","Nc1nccc(O)n1","InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)","pKa1",9.63,20,"C=0.08, as hydrochloride","O5","Approximate","B124",,,"pyrimidine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1612","Nc1nccc(O)n1","InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)","pKaH1",3.91,25,"C=0.08, as hydrochloride","E3bh","Approximate","L25",,,"pyrimidine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1612","Nc1nccc(O)n1","InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)","pKa1",9.54,25,"C=0.08, as hydrochloride","E3bh","Approximate","L25",,,"pyrimidine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1613","Nc1ccnc(O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.38,"not_stated","0.025M acetate buffers (K1), NaOH (K2)","O5, O7","Uncertain","S43",,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1613","Nc1ccnc(O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKa1",12.2,"not_stated","0.025M acetate buffers (K1), NaOH (K2)","O5, O7","Uncertain","S43",,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1613","Nc1ccnc(O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.6,25,"Concentration not stated","E3bh","Uncertain","L25",,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1613","Nc1ccnc(O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKa1",12.16,25,"Concentration not stated","E3bh","Uncertain","L25",,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1613","Nc1ccnc(O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.57,"not_stated","Acetate buffers","O5","Uncertain","W17",,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1614","Nc1cc(O)ncn1","InChI=1S/C4H5N3O/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)","pKaH1",1.36,20,"C=0.05","E3bg","Uncertain","B117",,,"pyrimidine, 4-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1614","Nc1cc(O)ncn1","InChI=1S/C4H5N3O/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)","pKa1",10.08,20,"C=0.01","E3bg","Approximate","B117",,,"pyrimidine, 4-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1615","Nc1ncncc1NC(=O)CO","InChI=1S/C6H8N4O2/c7-6-4(1-8-3-9-6)10-5(12)2-11/h1,3,11H,2H2,(H,10,12)(H2,7,8,9)","pKaH1","~6",,"No details",,"Uncertain","A19",,,"pyrimidine, 4-amino-5-hydroxyacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1616","Cc1cnc(O)nc1N","InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)","pKaH1",4.6,"not_stated","0.025M acetate buffers (K1), NaOH (K2)","O5, O7","Uncertain","S43",,,"pyrimidine, 4-amino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1616","Cc1cnc(O)nc1N","InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)","pKa1",12.4,"not_stated","0.025M acetate buffers (K1), NaOH (K2)","O5, O7","Uncertain","S43",,,"pyrimidine, 4-amino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1617","CNc1nc(N)cc(O)n1","InChI=1S/C5H8N4O/c1-7-5-8-3(6)2-4(10)9-5/h2H,1H3,(H4,6,7,8,9,10)","pKaH1",3.2,20,"C=0.005 (K1), 0.01 (K2)","E3bg","Approximate","B124",,,"pyrimidine, 4-amino-6-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1617","CNc1nc(N)cc(O)n1","InChI=1S/C5H8N4O/c1-7-5-8-3(6)2-4(10)9-5/h2H,1H3,(H4,6,7,8,9,10)","pKa1",11.06,20,"C=0.005 (K1), 0.01 (K2)","E3bg","Approximate","B124",,,"pyrimidine, 4-amino-6-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1618","Nc1nc(O)ncc1[N+](=O)[O-]","InChI=1S/C4H4N4O3/c5-3-2(8(10)11)1-6-4(9)7-3/h1H,(H3,5,6,7,9)","pKaH1","<3",20,"C=0.001","E3bg","Uncertain","B114",,,"pyrimidine, 4-amino-2-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1618","Nc1nc(O)ncc1[N+](=O)[O-]","InChI=1S/C4H4N4O3/c5-3-2(8(10)11)1-6-4(9)7-3/h1H,(H3,5,6,7,9)","pKa1",7.4,20,"C=0.001","E3bg","Approximate","B114",,,"pyrimidine, 4-amino-2-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1619","NC1=NC(O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1[N+](=O)[O-]","InChI=1S/C9H14N4O7/c10-7-3(13(18)19)1-12(9(17)11-7)8-6(16)5(15)4(2-14)20-8/h1,4-6,8-9,14-17H,2H2,(H2,10,11)/t4-,5-,6-,8-,9?/m1/s1","pKaH1",1.1,"not_stated",,"O6, O5","Uncertain","F31",,,"pyrimidine, 4-amino-2-hydroxy-5-nitro-1-β-D-ribofuranosyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1619","NC1=NC(O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1[N+](=O)[O-]","InChI=1S/C9H14N4O7/c10-7-3(13(18)19)1-12(9(17)11-7)8-6(16)5(15)4(2-14)20-8/h1,4-6,8-9,14-17H,2H2,(H2,10,11)/t4-,5-,6-,8-,9?/m1/s1","pKa1",9.12,"not_stated",,"O6, O5","Uncertain","F31",,,"pyrimidine, 4-amino-2-hydroxy-5-nitro-1-β-D-ribofuranosyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin1620","Nc1ccnc(S)n1","InChI=1S/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",3.29,20,"C=0.01","E3bg","Approximate","B114",,,"pyrimidine, 4-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1620","Nc1ccnc(S)n1","InChI=1S/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKa1",10.66,20,"C=0.01","E3bg","Approximate","B114",,,"pyrimidine, 4-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1621","COc1nccc(N)n1","InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)","pKaH1",5.3,"not_stated","0.025M acetate buffers","O5","Uncertain","S43",,,"pyrimidine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1622","COc1cc(N)ncn1","InChI=1S/C5H7N3O/c1-9-5-2-4(6)7-3-8-5/h2-3H,1H3,(H2,6,7,8)","pKaH1",4,20,"C=0.005","E3bg","Approximate","B117",,,"pyrimidine, 4-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1623","Cc1ccnc(N)n1","InChI=1S/C5H7N3/c1-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)","pKaH1",4.11,20,"C=0.017","E3bg","Approximate","A39",,,"pyrimidine, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1623","Cc1ccnc(N)n1","InChI=1S/C5H7N3/c1-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)","pKaH1",4.16,"not_stated","C=0.05, as hydrochloride","E3bg","Uncertain","M16",,,"pyrimidine, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1624","Cc1cc(N)ncn1","InChI=1S/C5H7N3/c1-4-2-5(6)8-3-7-4/h2-3H,1H3,(H2,6,7,8)","pKaH1",6.16,"not_stated","C=0.05, as hydrochloride","E3bg","Uncertain","M16",,,"pyrimidine, 4-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1625","Cc1ncncc1N","InChI=1S/C5H7N3/c1-4-5(6)2-7-3-8-4/h2-3H,6H2,1H3","pKaH1",3.06,"not_stated","C=0.05, as hydrochloride","E3bg","Uncertain","M16",,,"pyrimidine, 5-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1626","CNc1nccc(N)n1","InChI=1S/C5H8N4/c1-7-5-8-3-2-4(6)9-5/h2-3H,1H3,(H3,6,7,8,9)","pKaH1",7.53,20,"C=0.005","E3bg","Approximate","B124",,,"pyrimidine, 4-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1627","CNc1cc(N)ncn1","InChI=1S/C5H8N4/c1-7-5-2-4(6)8-3-9-5/h2-3H,1H3,(H3,6,7,8,9)","pKaH1",6.3,20,"C=0.005","E3bg","Approximate","B122",,,"pyrimidine, 4-amino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1628","CNc1ncnc(N)c1[N+](=O)[O-]","InChI=1S/C5H7N5O2/c1-7-5-3(10(11)12)4(6)8-2-9-5/h2H,1H3,(H3,6,7,8,9)","pKaH1",2.73,20,"C=2.5x10-5","O5","Approximate","B122",,,"pyrimidine, 4-amino-6-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1629","Nc1ncc([N+](=O)[O-])cn1","InChI=1S/C4H4N4O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H,(H2,5,6,7)","pKaH1",0.35,20,,"O6","Approximate","B118",,,"pyrimidine, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1630","Nc1ccc(S(=O)(=O)Nc2nccc(N)n2)cc1","InChI=1S/C10H11N5O2S/c11-7-1-3-8(4-2-7)18(16,17)15-10-13-6-5-9(12)14-10/h1-6H,11H2,(H3,12,13,14,15)","pKb",10.87,,,"E3bh","Uncertain","B47",,,"pyrimidine, 4-amino-2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1630","Nc1ccc(S(=O)(=O)Nc2nccc(N)n2)cc1","InChI=1S/C10H11N5O2S/c11-7-1-3-8(4-2-7)18(16,17)15-10-13-6-5-9(12)14-10/h1-6H,11H2,(H3,12,13,14,15)","pKaH2",9.44,,,"E3bh","Uncertain","B47",,,"pyrimidine, 4-amino-2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1631","NC1=NCCCN1","InChI=1S/C4H9N3/c5-4-6-2-1-3-7-4/h1-3H2,(H3,5,6,7)","pKaH1",14.11,20,"C=8x10-4, as sulphate, aq. KOH solutions +fBH+ taken equal to f+/-(KOH), neutral molecule unstable","O7","Uncertain","E30",,,"pyrimidine, 2-amino-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"KOH" +"perrin1632","Nc1ncncc1NC(=O)C(F)(F)F","InChI=1S/C6H5F3N4O/c7-6(8,9)5(14)13-3-1-11-2-12-4(3)10/h1-2H,(H,13,14)(H2,10,11,12)","pKaH1",3.91,20,"C=0.005","E3bg","Approximate","A25",,,"pyrimidine, 4-amino-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1633","c1ccc(CC2=NCCCN2)cc1","InChI=1S/C11H14N2/c1-2-5-10(6-3-1)9-11-12-7-4-8-13-11/h1-3,5-6H,4,7-9H2,(H,12,13)","pKaH1",13.01,20,"C=4x10-4, fBH+ taken equal f+/-(KOH)","O7","Uncertain","E30",,,"pyrimidine, 2-benzyl-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"KOH" +"perrin1634","CN(C)c1cc(N(C)C)ncn1","InChI=1S/C8H14N4/c1-11(2)7-5-8(12(3)4)10-6-9-7/h5-6H,1-4H3","pKaH1",6.34,20,"C=0.005","E3bg","Approximate","B117",,,"pyrimidine, 4,6-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1635","CNc1cncnc1NC","InChI=1S/C6H10N4/c1-7-5-3-9-4-10-6(5)8-2/h3-4,7H,1-2H3,(H,8,9,10)","pKaH1",6.77,20,"C=0.005","E3bg","Approximate","A25",,,"pyrimidine, 4,5-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1636","CNc1cc(NC)ncn1","InChI=1S/C6H10N4/c1-7-5-3-6(8-2)10-4-9-5/h3-4H,1-2H3,(H2,7,8,9,10)","pKaH1",6.32,20,"C=0.05","E3bg","Approximate","B117",,,"pyrimidine, 4,6-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1637","Cn1cc(Br)c(O)nc1=O","InChI=1S/C5H5BrN2O2/c1-8-2-3(6)4(9)7-5(8)10/h2H,1H3,(H,7,9,10)","pKaH1",-6.6,24,"In aq. H2SO4 solutions","O6","Uncertain","K6",,,"pyrimidine, 5-bromo-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1","H2SO4" +"perrin1637","Cn1cc(Br)c(O)nc1=O","InChI=1S/C5H5BrN2O2/c1-8-2-3(6)4(9)7-5(8)10/h2H,1H3,(H,7,9,10)","pKa1",7.84,24,"In aq. H2SO4 solutions","E3bg","Approximate","K6",,,"pyrimidine, 5-bromo-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","24+1","H2SO4" +"perrin1638","Cn1cc(Br)cnc1=N","InChI=1S/C5H6BrN3/c1-9-3-4(6)2-8-5(9)7/h2-3,7H,1H3","pKaH1",9.91,20,"C=5x10-5, rapid flow technique","O5","Approximate","B118",,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1639","COc1nc(=O)n(C)cc1Br","InChI=1S/C6H7BrN2O2/c1-9-3-4(7)5(11-2)8-6(9)10/h3H,1-2H3","pKaH1",-3.32,24,"In aq. H2SO4 solutions","O6","Uncertain","K6",,,"pyrimidine, 5-bromo-1,2-dihydro-4-methoxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1640","CNC1N=CC(Br)=CN1C","InChI=1S/C6H10BrN3/c1-8-6-9-3-5(7)4-10(6)2/h3-4,6,8H,1-2H3","pKaH1",10.65,20,,"E3bg","Approximate","B118",,,"pyrimidine, 5-bromo-1,2-dihydro-1-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1641","Oc1ncc(Br)c(O)n1","InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)","pKaH1",-7.25,24,"In aq. H2SO4 solutions","O6","Uncertain","K6",,,"pyrimidine, 5-bromo-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1","H2SO4" +"perrin1641","Oc1ncc(Br)c(O)n1","InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)","pKa1",7.83,24,"In aq. H2SO4 solutions","E3bg","Approximate","K6",,,"pyrimidine, 5-bromo-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","24+1","H2SO4" +"perrin1642","CNc1ncc(Br)cn1","InChI=1S/C5H6BrN3/c1-7-5-8-2-4(6)3-9-5/h2-3H,1H3,(H,7,8,9)","pKaH1",2.09,20,"C=1.6x10-4","O6","Approximate","B118",,,"pyrimidine, 5-bromo-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1643","Cn1cc(Br)c(=O)n(C)c1=O","InChI=1S/C6H7BrN2O2/c1-8-3-4(7)5(10)9(2)6(8)11/h3H,1-2H3","pKaH1",-6.44,24,"In aq. H2SO4 solutions","O6","Uncertain","K6",,,"pyrimidine, 5-bromo-1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1644","CCCCNc1ncccn1","InChI=1S/C8H13N3/c1-2-3-5-9-8-10-6-4-7-11-8/h4,6-7H,2-3,5H2,1H3,(H,9,10,11)","pKaH1",4.14,20,"C=0.002","E3bg","Approximate","B118",,,"pyrimidine, 2-n-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1645","CCCCNc1ccnc(O)n1","InChI=1S/C8H13N3O/c1-2-3-5-9-7-4-6-10-8(12)11-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11,12)","pKaH1",4.67,20,"C=0.005","E3bg","Approximate","B114",,,"pyrimidine, 4-butylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1645","CCCCNc1ccnc(O)n1","InChI=1S/C8H13N3O/c1-2-3-5-9-7-4-6-10-8(12)11-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11,12)","pKaH2","> 13",20,"C=0.02","E3bg","Uncertain","B114",,,"pyrimidine, 4-butylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1646","CCCCNc1ccnc(S)n1","InChI=1S/C8H13N3S/c1-2-3-5-9-7-4-6-10-8(12)11-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11,12)","pKaH1",3.2,20,"C=0.005","E3bg","Uncertain","B114",,,"pyrimidine, 4-butylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1646","CCCCNc1ccnc(S)n1","InChI=1S/C8H13N3S/c1-2-3-5-9-7-4-6-10-8(12)11-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11,12)","pKa1",11.15,20,"C=0.0025","E3bg","Approximate","B114",,,"pyrimidine, 4-butylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1647","CCCCn1cccnc1=N","InChI=1S/C8H13N3/c1-2-3-6-11-7-4-5-10-8(11)9/h4-5,7,9H,2-3,6H2,1H3","pKaH1",10.91,20,"C=0.005","E3bg","Approximate","B118",,,"pyrimidine, 1-n-butyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1648","O=C(O)c1ncccn1","InChI=1S/C5H4N2O2/c8-5(9)4-6-2-1-3-7-4/h1-3H,(H,8,9)","pKaH1",-1.13,"not_stated","C=10-4","O","Uncertain","M30",,,"pyrimidine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1648","O=C(O)c1ncccn1","InChI=1S/C5H4N2O2/c8-5(9)4-6-2-1-3-7-4/h1-3H,(H,8,9)","pKa1",2.85,"not_stated","C=0.01 to 0.1","E3bg","Uncertain","M30",,,"pyrimidine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1649","O=C(O)c1cc(O)ncn1","InChI=1S/C5H4N2O3/c8-4-1-3(5(9)10)6-2-7-4/h1-2H,(H,9,10)(H,6,7,8)","pKaH1",2.8,"not_stated","C=0.01, as hydrochloride","E3b","Uncertain","C33",,,"pyrimidine, 4-carboxy-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1649","O=C(O)c1cc(O)ncn1","InChI=1S/C5H4N2O3/c8-4-1-3(5(9)10)6-2-7-4/h1-2H,(H,9,10)(H,6,7,8)","pKa1",8.4,"not_stated","C=0.01, as hydrochloride","E3b","Uncertain","C33",,,"pyrimidine, 4-carboxy-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1650","Clc1ncccn1","InChI=1S/C4H3ClN2/c5-4-6-2-1-3-7-4/h1-3H","pKaH1","<1",,"No details","E3b","Uncertain","B76",,,"pyrimidine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1651","CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1","InChI=1S/C17H24ClN5/c1-4-23(5-2)11-10-19-16-12-13(3)20-17(22-16)21-15-8-6-14(18)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,22)","pKaH1",9.05,25,"C=0.001","E3bg","Uncertain","G2",,,"pyrimidine, 2-(4-chloro)anilino-4-(2-diethylamino)ethylamino-6-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1651","CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1","InChI=1S/C17H24ClN5/c1-4-23(5-2)11-10-19-16-12-13(3)20-17(22-16)21-15-8-6-14(18)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,22)","pKaH2",6.6,25,"C=0.001","E3bg","Uncertain","G2",,,"pyrimidine, 2-(4-chloro)anilino-4-(2-diethylamino)ethylamino-6-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1651","CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1","InChI=1S/C17H24ClN5/c1-4-23(5-2)11-10-19-16-12-13(3)20-17(22-16)21-15-8-6-14(18)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,22)","pKaH2",6.7,25,"I variable","O5","Uncertain","G2",,,"pyrimidine, 2-(4-chloro)anilino-4-(2-diethylamino)ethylamino-6-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1653","CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1","InChI=1S/C17H24ClN5/c1-4-23(5-2)11-10-19-16-12-17(21-13(3)20-16)22-15-8-6-14(18)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,22)","pKaH1",9.3,25,"C=0.001","E3bg","Uncertain","G2",,,"pyrimidine, 4-(4-chloro)anilino-6-(2-diethylamino)ethylamino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1653","CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1","InChI=1S/C17H24ClN5/c1-4-23(5-2)11-10-19-16-12-17(21-13(3)20-16)22-15-8-6-14(18)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,22)","pKaH2",5.5,25,"C=0.001","E3bg","Uncertain","G2",,,"pyrimidine, 4-(4-chloro)anilino-6-(2-diethylamino)ethylamino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1653","CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1","InChI=1S/C17H24ClN5/c1-4-23(5-2)11-10-19-16-12-17(21-13(3)20-16)22-15-8-6-14(18)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,22)","pKaH2",5.35,25,"I variable","O5","Uncertain","G2",,,"pyrimidine, 4-(4-chloro)anilino-6-(2-diethylamino)ethylamino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1655","CNc1ccnc(Cl)n1","InChI=1S/C5H6ClN3/c1-7-4-2-3-8-5(6)9-4/h2-3H,1H3,(H,7,8,9)","pKaH1",2.8,20,"C=0.01","E3bg","Approximate","B124",,,"pyrimidine, 2-chloro-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1656","CNc1nccc(Cl)n1","InChI=1S/C5H6ClN3/c1-7-5-8-3-2-4(6)9-5/h2-3H,1H3,(H,7,8,9)","pKaH1",2.59,20,"C=0.02","E3bg","Approximate","B124",,,"pyrimidine, 4-chloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1657","CN(C)c1cc(Cl)ncn1","InChI=1S/C6H8ClN3/c1-10(2)6-3-5(7)8-4-9-6/h3-4H,1-2H3","pKaH1",2.42,20,"C=0.005","E3bg","Uncertain","B117",,,"pyrimidine, 4-chloro-6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1658","CNc1cc(Cl)ncn1","InChI=1S/C5H6ClN3/c1-7-5-2-4(6)8-3-9-5/h2-3H,1H3,(H,7,8,9)","pKaH1",2.24,20,"C=0.005","E3bg","Uncertain","B117",,,"pyrimidine, 4-chloro-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1660","Nc1ccnc(N)n1","InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)","pKaH1",7.23,20,"C=0.006","E3bg","Approximate","A39",,,"pyrimidine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1661","Nc1cnc(N)nc1","InChI=1S/C4H6N4/c5-3-1-7-4(6)8-2-3/h1-2H,5H2,(H2,6,7,8)","pKaH1",3.93,20,"C=8x10-4","O5","Approximate","B118",,,"pyrimidine, 2,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1661","Nc1cnc(N)nc1","InChI=1S/C4H6N4/c5-3-1-7-4(6)8-2-3/h1-2H,5H2,(H2,6,7,8)","pKaH2",0.99,20,"C=8x10-4","O6","Approximate","B118",,,"pyrimidine, 2,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","20 (assumed)", +"perrin1662","Nc1cncnc1N","InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8)","pKaH1",6,20,"C=0.01","E3bg","Approximate","A19",,,"pyrimidine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1662","Nc1cncnc1N","InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8)","pKaH2","<0",20,"C=1.0","E3bg","Uncertain","A19",,,"pyrimidine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1663","Nc1cc(N)ncn1","InChI=1S/C4H6N4/c5-3-1-4(6)8-2-7-3/h1-2H,(H4,5,6,7,8)","pKaH1",5.99,20,"C=0.002","E3bg","Approximate","B117",,,"pyrimidine, 4,6-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1664","Nc1ncnc(N)c1Br","InChI=1S/C4H5BrN4/c5-2-3(6)8-1-9-4(2)7/h1H,(H4,6,7,8,9)","pKaH1",4.2,20,"C=0.005","E3bg","Approximate","B117",,,"pyrimidine, 4,6-diamino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1665","Nc1cc(Cl)nc(N)n1","InChI=1S/C4H5ClN4/c5-2-1-3(6)9-4(7)8-2/h1H,(H4,6,7,8,9)","pKaH1",3.55,20,"C=0.005","E3bg","Approximate","B124",,,"pyrimidine, 2,4-diamino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1666","Nc1cnc(Cl)nc1N","InChI=1S/C4H5ClN4/c5-4-8-1-2(6)3(7)9-4/h1H,6H2,(H2,7,8,9)","pKaH1",2.63,20,"C=0.02","E3bg","Approximate","C34",,,"pyrimidine, 4,5-diamino-2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1667","CCOC(=O)c1nc(Cl)nc(N)c1N","InChI=1S/C7H9ClN4O2/c1-2-14-6(13)4-3(9)5(10)12-7(8)11-4/h2,9H2,1H3,(H2,10,11,12)","pKaH1",1.27,25,,"O5","Uncertain","C36",,,"pyrimidine, 4,5-diamino-2-chloro-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room", +"perrin1668","Cn1c(N)cc(=N)nc1N","InChI=1S/C5H9N5/c1-10-4(7)2-3(6)9-5(10)8/h2H,7H2,1H3,(H3,6,8,9)","pKaH1",">12.65",20,"C=0.025","E3bg","Uncertain","B124",,,"pyrimidine, 2,4-diamino-3,6-dihydro-6-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1669","Cn1cnc(N)c(N)c1=O","InChI=1S/C5H8N4O/c1-9-2-8-4(7)3(6)5(9)10/h2H,6-7H2,1H3","pKaH1",3.42,20,"C=0.02","E3bg","Approximate","B117",,,"pyrimidine, 4,5-diamino-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1670","Nc1nc(O)c(N)c(O)n1","InChI=1S/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)","pKaH1",3.6,,"Substance precipitated in acid solutions","E3bg","Approximate","H49",,,"pyrimidine, 2,5-diamino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1670","Nc1nc(O)c(N)c(O)n1","InChI=1S/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)","pKa1",8.9,,"Substance precipitated in acid solutions","E3bg","Approximate","H49",,,"pyrimidine, 2,5-diamino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1671","CCOC(=O)c1nc(N(C)C)nc(N)c1N","InChI=1S/C9H15N5O2/c1-4-16-8(15)6-5(10)7(11)13-9(12-6)14(2)3/h4,10H2,1-3H3,(H2,11,12,13)","pKaH1",6.47,25,"In aq. H2SO4 solutions","E3bg","Uncertain","C36",,,"pyrimidine, 4,5-diamino-2-dimethylamino-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room","H2SO4" +"perrin1671","CCOC(=O)c1nc(N(C)C)nc(N)c1N","InChI=1S/C9H15N5O2/c1-4-16-8(15)6-5(10)7(11)13-9(12-6)14(2)3/h4,10H2,1-3H3,(H2,11,12,13)","pKaH2",-2.03,25,"In aq. H2SO4 solutions","O6","Uncertain","C36",,,"pyrimidine, 4,5-diamino-2-dimethylamino-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room","H2SO4" +"perrin1672","CCOC(=O)c1nc(O)nc(N)c1N","InChI=1S/C7H10N4O3/c1-2-14-6(12)4-3(8)5(9)11-7(13)10-4/h2,8H2,1H3,(H3,9,10,11,13)","pKaH1",3.22,25,"In aq. H2SO4 solutions","O5","Uncertain","C36",,,"pyrimidine, 4,5-diamino-6-ethoxycarbonyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room","H2SO4" +"perrin1672","CCOC(=O)c1nc(O)nc(N)c1N","InChI=1S/C7H10N4O3/c1-2-14-6(12)4-3(8)5(9)11-7(13)10-4/h2,8H2,1H3,(H3,9,10,11,13)","pKaH2",-3.21,25,"In aq. H2SO4 solutions","O6","Uncertain","C36",,,"pyrimidine, 4,5-diamino-6-ethoxycarbonyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room","H2SO4" +"perrin1673","CCOC(=O)c1nc(S)nc(N)c1N","InChI=1S/C7H10N4O2S/c1-2-13-6(12)4-3(8)5(9)11-7(14)10-4/h2,8H2,1H3,(H3,9,10,11,14)","pKaH1",2.11,25,,"O5","Uncertain","C36",,,"pyrimidine, 4,5-diamino-6-ethoxycarbonyl-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room", +"perrin1674","CCOC(=O)c1nc(OCC)nc(N)c1N","InChI=1S/C9H14N4O3/c1-3-15-8(14)6-5(10)7(11)13-9(12-6)16-4-2/h3-4,10H2,1-2H3,(H2,11,12,13)","pKaH1",4.6,25,"In aq. H2SO4 solutions","E3bg","Uncertain","C36",,,"pyrimidine, 4,5-diamino-2-ethoxy-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room","H2SO4" +"perrin1674","CCOC(=O)c1nc(OCC)nc(N)c1N","InChI=1S/C9H14N4O3/c1-3-15-8(14)6-5(10)7(11)13-9(12-6)16-4-2/h3-4,10H2,1-2H3,(H2,11,12,13)","pKaH2",-3.06,25,"In aq. H2SO4 solutions","O6","Uncertain","C36",,,"pyrimidine, 4,5-diamino-2-ethoxy-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room","H2SO4" +"perrin1675","Nc1nc(N)c(NC=O)c(O)n1","InChI=1S/C5H7N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1H,(H,8,11)(H5,6,7,9,10,12)","pKaH1",2.5,,"No details",,"Uncertain","P41",,,"pyrimidine, 2,6-diamino-5-formylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1675","Nc1nc(N)c(NC=O)c(O)n1","InChI=1S/C5H7N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1H,(H,8,11)(H5,6,7,9,10,12)","pKa1",9.9,,"No details",,"Uncertain","P41",,,"pyrimidine, 2,6-diamino-5-formylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1676","Nc1cc(O)nc(N)n1","InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)","pKaH1",3.3,20,"C=0.01","E3bg","Approximate","B124",,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1676","Nc1cc(O)nc(N)n1","InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)","pKa1",10.81,20,"C=0.01","E3bg","Approximate","B124",,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1676","Nc1cc(O)nc(N)n1","InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)","pKaH1",4.2,,"C=0.01",,,"H49",,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1676","Nc1cc(O)nc(N)n1","InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)","pKa1",10.2,,"C=0.01",,,"H49",,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1677","Nc1cnc(O)nc1N","InChI=1S/C4H6N4O/c5-2-1-7-4(9)8-3(2)6/h1H,5H2,(H3,6,7,8,9)","pKaH1",4.34,20,"C=0.01","E3bg","Approximate","M28",,,"pyrimidine, 4,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1677","Nc1cnc(O)nc1N","InChI=1S/C4H6N4O/c5-2-1-7-4(9)8-3(2)6/h1H,5H2,(H3,6,7,8,9)","pKa1",11.48,20,"C=0.01","E3bg","Approximate","M28",,,"pyrimidine, 4,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1678","Nc1ncnc(O)c1N","InChI=1S/C4H6N4O/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)","pKaH2",1.28,20,"C=0.01","E3bg","Uncertain","M28",,,"pyrimidine, 4,5-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1678","Nc1ncnc(O)c1N","InChI=1S/C4H6N4O/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)","pKaH1",3.54,20,"C=0.01","E3bg","Approximate","M28",,,"pyrimidine, 4,5-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1678","Nc1ncnc(O)c1N","InChI=1S/C4H6N4O/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)","pKa1",9.89,20,"C=0.01","E3bg","Approximate","M28",,,"pyrimidine, 4,5-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1679","Nc1cc(N)nc(O)n1","InChI=1S/C4H6N4O/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)","pKaH1",6.47,20,"C=0.0025","E3bg","Approximate","B115",,,"pyrimidine, 4,6-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1679","Nc1cc(N)nc(O)n1","InChI=1S/C4H6N4O/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)","pKa1",11.98,20,"C=5x10-5","O6","Uncertain","B115",,,"pyrimidine, 4,6-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1680","Cc1c(N)nc(N)nc1O","InChI=1S/C5H8N4O/c1-2-3(6)8-5(7)9-4(2)10/h1H3,(H5,6,7,8,9,10)","pKaH1",3.58,20,"C=0.01","E3bg","Approximate","B124",,,"pyrimidine, 2,4-diamino-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1680","Cc1c(N)nc(N)nc1O","InChI=1S/C5H8N4O/c1-2-3(6)8-5(7)9-4(2)10/h1H3,(H5,6,7,8,9,10)","pKa1",11.1,20,"C=0.01","E3bg","Approximate","B124",,,"pyrimidine, 2,4-diamino-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1681","CNc1nc(N)c(N)c(O)n1","InChI=1S/C5H9N5O/c1-8-5-9-3(7)2(6)4(11)10-5/h6H2,1H3,(H4,7,8,9,10,11)","pKaH1",5.42,20,"C=0.005 (K1), 0.01 (K2)","E3bg","Approximate","B124",,,"pyrimidine, 4,5-diamino-6-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1681","CNc1nc(N)c(N)c(O)n1","InChI=1S/C5H9N5O/c1-8-5-9-3(7)2(6)4(11)10-5/h6H2,1H3,(H4,7,8,9,10,11)","pKa1",10.66,20,"C=0.005 (K1), 0.01 (K2)","E3bg","Approximate","B124",,,"pyrimidine, 4,5-diamino-6-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1682","Nc1cnc(S)nc1N","InChI=1S/C4H6N4S/c5-2-1-7-4(9)8-3(2)6/h1H,5H2,(H3,6,7,8,9)","pKaH1",2.93,20,"C=0.01","E3bg","Approximate","M28",,,"pyrimidine, 4,5-diamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1682","Nc1cnc(S)nc1N","InChI=1S/C4H6N4S/c5-2-1-7-4(9)8-3(2)6/h1H,5H2,(H3,6,7,8,9)","pKa1",10.42,20,"C=0.01","E3bg","Approximate","M28",,,"pyrimidine, 4,5-diamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1683","Cc1cc(N)nc(N)n1","InChI=1S/C5H8N4/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H4,6,7,8,9)","pKaH1",7.7,25,"I=0.005","E3bg","Uncertain","G2",,,"pyrimidine, 2,4-diamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1683","Cc1cc(N)nc(N)n1","InChI=1S/C5H8N4/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H4,6,7,8,9)","pKaH1",7.6,25,"I variable","O5","Uncertain","G2",,,"pyrimidine, 2,4-diamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1684","CNc1ncnc(N)c1N","InChI=1S/C5H9N5/c1-8-5-3(6)4(7)9-2-10-5/h2H,6H2,1H3,(H3,7,8,9,10)","pKaH1",5.9,20,"C=0.01","E3bg","Approximate","B122",,,"pyrimidine, 4,5-diamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1685","CSc1cc(N)nc(N)n1","InChI=1S/C5H8N4S/c1-10-4-2-3(6)8-5(7)9-4/h2H,1H3,(H4,6,7,8,9)","pKaH1",5.44,20,"C=0.005","E3bg","Approximate","B124",,,"pyrimidine, 2,4-diamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1686","CSc1ncc(N)c(N)n1","InChI=1S/C5H8N4S/c1-10-5-8-2-3(6)4(7)9-5/h2H,6H2,1H3,(H2,7,8,9)","pKaH1",5.03,20,"C=0.005","E3bg","Approximate","B124",,,"pyrimidine, 4,5-diamino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1687","CCOC(OCC)c1cc(O)ncn1","InChI=1S/C9H14N2O3/c1-3-13-9(14-4-2)7-5-8(12)11-6-10-7/h5-6,9H,3-4H2,1-2H3,(H,10,11,12)","pKaH1",1.5,"not_stated","C=0.01, as hydrochloride","E3b","Uncertain","C33",,,"pyrimidine, 4-diethoxymethyl-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1687","CCOC(OCC)c1cc(O)ncn1","InChI=1S/C9H14N2O3/c1-3-13-9(14-4-2)7-5-8(12)11-6-10-7/h5-6,9H,3-4H2,1-2H3,(H,10,11,12)","pKa1",7.8,"not_stated","C=0.01, as hydrochloride","E3b","Uncertain","C33",,,"pyrimidine, 4-diethoxymethyl-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1688","CSc1nc(C)cc(=O)n1C","InChI=1S/C7H10N2OS/c1-5-4-6(10)9(2)7(8-5)11-3/h4H,1-3H3","pKaH1",0.9,"not_stated","In aq. HCl solutions","O5","Uncertain","S44",,,"pyrimidine, 1,6-dihydro-1,4-dimethyl-2-methylthio-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin1689","Cc1ccn(C)c(=O)n1","InChI=1S/C6H8N2O/c1-5-3-4-8(2)6(9)7-5/h3-4H,1-2H3","pKaH1",2,"not_stated","C=0.05, as hydrochloride","E3bg","Uncertain","M16",,,"pyrimidine, 1,2-dihydro-1,4-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1690","Cn1ccc(O)nc1=O","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","pKa1",9.71,25,"In glycine buffers","E3bh","Approximate","L25",,,"pyrimidine, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1690","Cn1ccc(O)nc1=O","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","pKaH1",-3.4,24,"In aq. H2SO4 solutions","O6","Uncertain","K6",,,"pyrimidine, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1","H2SO4" +"perrin1690","Cn1ccc(O)nc1=O","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","pKa1",9.75,"not_stated","In glycine buffers","O5","Uncertain","S43",,,"pyrimidine, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1691","COc1nc(=N)ccn1C","InChI=1S/C6H9N3O/c1-9-4-3-5(7)8-6(9)10-2/h3-4,7H,1-2H3","pKaH1",">12",20,"C=0.005, as hydroiodide, neutral molecule unstable","E3bg","Uncertain","B115",,,"pyrimidine, 1,4-dihydro-4-imino-2-methoxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1692","Cn1cccnc1=N","InChI=1S/C5H7N3/c1-8-4-2-3-7-5(8)6/h2-4,6H,1H3","pKaH1",10.71,20,"C=0.02, neutral molecule unstable in solution","E3bg","Uncertain","B121",,,"pyrimidine, 1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1693","Cn1ccc(=N)nc1","InChI=1S/C5H7N3/c1-8-3-2-5(6)7-4-8/h2-4,6H,1H3","pKaH1",12.18,20,"C=0.02, neutral molecule unstable in solution","E3bg","Uncertain","B121",,,"pyrimidine, 1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1694","CNc1nc(=N)ccn1C","InChI=1S/C6H10N4/c1-8-6-9-5(7)3-4-10(6)2/h3-4H,1-2H3,(H2,7,8,9)","pKaH1",14,20,"C=3x10-5","O7","Uncertain","B124",,,"pyrimidine, 1,4-dihydro-4-imino-1-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1695","CSc1nc(=N)ccn1C","InChI=1S/C6H9N3S/c1-9-4-3-5(7)8-6(9)10-2/h3-4,7H,1-2H3","pKaH1",12.43,20,"C=0.05","E3bg","Uncertain","B124",,,"pyrimidine, 1,4-dihydro-4-imino-1-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1696","Cc1cc(C)n(C)c(=N)n1","InChI=1S/C7H11N3/c1-5-4-6(2)10(3)7(8)9-5/h4,8H,1-3H3","pKaH1",11.52,20,,"O5","Approximate","B118",,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1697","COc1ccn(C)c(=O)n1","InChI=1S/C6H8N2O2/c1-8-4-3-5(10-2)7-6(8)9/h3-4H,1-2H3","pKaH1",0.65,24,"In aq. H2SO4 solutions","O6","Uncertain","K6",,,"pyrimidine, 1,2-dihydro-4-methoxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1","H2SO4" +"perrin1698","CNc1ccn(C)c(=O)n1","InChI=1S/C6H9N3O/c1-7-5-3-4-9(2)6(10)8-5/h3-4H,1-2H3,(H,7,8,10)","pKaH1",4.47,,"No details",,"Uncertain","K12",,,"pyrimidine, 1,2-dihydro-1-methyl-4-methylamino-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1699","CNc1cc(=O)n(C)cn1","InChI=1S/C6H9N3O/c1-7-5-3-6(10)9(2)4-8-5/h3-4,7H,1-2H3","pKaH1","<1",20,,"E3bg","Uncertain","B117",,,"pyrimidine, 1,6-dihydro-1-methyl-4-methylamino-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1700","Cn1cccnc1=O","InChI=1S/C5H6N2O/c1-7-4-2-3-6-5(7)8/h2-4H,1H3","pKaH1",2.45,20,"C=0.03","E3bg","Approximate","A50",,,"pyrimidine, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1701","Cn1ccc(=O)nc1","InChI=1S/C5H6N2O/c1-7-3-2-5(8)6-4-7/h2-4H,1H3","pKaH1",2.02,20,"C=5x10-5","O6","Approximate","M29",,,"pyrimidine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1701","Cn1ccc(=O)nc1","InChI=1S/C5H6N2O/c1-7-3-2-5(8)6-4-7/h2-4H,1H3","pKaH1",1.8,20,"C=0.05, molecule is unstable","E3bg","Uncertain","A50",,,"pyrimidine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1702","Cn1cnccc1=O","InChI=1S/C5H6N2O/c1-7-4-6-3-2-5(7)8/h2-4H,1H3","pKaH1",1.79,20,"C=0.03","E3bg","Approximate","A50",,,"pyrimidine, 1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1703","Cn1cccnc1=S","InChI=1S/C5H6N2S/c1-7-4-2-3-6-5(7)8/h2-4H,1H3","pKaH1",1.66,20,"C=3x10-5, in aq. H2SO4 solutions","O6","Approximate","A29",,,"pyrimidine, 1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin1704","Cn1ccc(=S)nc1","InChI=1S/C5H6N2S/c1-7-3-2-5(8)6-4-7/h2-4H,1H3","pKaH1",1.16,20,"C=3x10-5, in aq. H2SO4 solutions","O6","Approximate","A29",,,"pyrimidine, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin1705","Cn1cnccc1=S","InChI=1S/C5H6N2S/c1-7-4-6-3-2-5(7)8/h2-4H,1H3","pKaH1",0.56,20,"C=3x10-5, in aq. H2SO4 solutions","O6","Approximate","A29",,,"pyrimidine, 1,6-dihydro-1-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin1706","Cc1cc(C)n(C)c(=O)n1","InChI=1S/C7H10N2O/c1-5-4-6(2)9(3)7(10)8-5/h4H,1-3H3","pKaH1",3.9,"not_stated","C=0.05, as hydrochloride","E3bg","Uncertain","M16",,,"pyrimidine, 1,2-dihydro-1,4,6-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1707","Cc1cc(C)n(C)c(=S)n1","InChI=1S/C7H10N2S/c1-5-4-6(2)9(3)7(10)8-5/h4H,1-3H3","pKaH1",3.06,"not_stated","C=0.05, as hydrochloride","E3bg","Uncertain","M16",,,"pyrimidine, 1,2-dihydro-1,4,6-trimethyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1708","Oc1ccnc(O)n1","InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","pKa1",9.45,25,,"E3bh","Approximate","L25",,,"pyrimidine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1708","Oc1ccnc(O)n1","InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","pKaH1",-3.38,24,"In aq. H2SO4 solutions","O6","Uncertain","K6",,,"pyrimidine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1","H2SO4" +"perrin1708","Oc1ccnc(O)n1","InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","pKa1",9.5,"not_stated","In glycine buffers","O5","Uncertain","S43",,,"pyrimidine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1708","Oc1ccnc(O)n1","InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","pKa2",">13","not_stated","In glycine buffers","O","Uncertain","S43",,,"pyrimidine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1709","Oc1cncnc1O","InChI=1S/C4H4N2O2/c7-3-1-5-2-6-4(3)8/h1-2,7H,(H,5,6,8)","pKaH1",1.99,20,"C=0.05","E3bg","Approximate","A50",,,"pyrimidine, 4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1709","Oc1cncnc1O","InChI=1S/C4H4N2O2/c7-3-1-5-2-6-4(3)8/h1-2,7H,(H,5,6,8)","pKa1",7.52,20,"C=0.02","E3bg","Approximate","A50",,,"pyrimidine, 4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1709","Oc1cncnc1O","InChI=1S/C4H4N2O2/c7-3-1-5-2-6-4(3)8/h1-2,7H,(H,5,6,8)","pKa2",11.69,20,"C=0.02","E3bg","Uncertain","A50",,,"pyrimidine, 4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1710","Cc1cc(O)nc(O)n1","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","pKaH1","~1.1","not_stated","C=0.05, as hydrochloride","E3bg","Uncertain","M16",,,"pyrimidine, 2,4-dihydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1710","Cc1cc(O)nc(O)n1","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","pKa1",9.8,"not_stated","C=0.05, as hydrochloride","E3bg","Uncertain","M16",,,"pyrimidine, 2,4-dihydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1711","Cc1cc(C)ncn1","InChI=1S/C6H8N2/c1-5-3-6(2)8-4-7-5/h3-4H,1-2H3","pKaH1",2.7,,"No details","E3b","Uncertain","B77",,,"pyrimidine, 4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1712","CN(C)c1ncccn1","InChI=1S/C6H9N3/c1-9(2)6-7-4-3-5-8-6/h3-5H,1-2H3","pKaH1",3.93,20,"C=0.01","E3bg","Approximate","B132",,,"pyrimidine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1713","CN(C)c1ccncn1","InChI=1S/C6H9N3/c1-9(2)6-3-4-7-5-8-6/h3-5H,1-2H3","pKaH1",6.32,20,"C=0.01","E3bg","Approximate","B132",,,"pyrimidine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1714","CN(C)c1ccn(C)c(=N)n1","InChI=1S/C7H12N4/c1-10(2)6-4-5-11(3)7(8)9-6/h4-5,8H,1-3H3","pKaH1",13.69,20,"C=10-4, as hydrochloride, taking pK of 0.445M KOH as 13.68","O7","Approximate","B115",,,"pyrimidine, 4-dimethylamino-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"KOH" +"perrin1716","CN(C)c1cc(=O)n(C)cn1","InChI=1S/C7H11N3O/c1-9(2)6-4-7(11)10(3)5-8-6/h4-5H,1-3H3","pKaH1","<1",20,,"E3bg","Uncertain","B117",,,"pyrimidine, 4-dimethylamino-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1717","CN(C)c1nc(O)cc(O)n1","InChI=1S/C6H9N3O2/c1-9(2)6-7-4(10)3-5(11)8-6/h3H,1-2H3,(H2,7,8,10,11)","pKaH1",1.45,20,"C=2.5x10-4","O6","Approximate","B118",,,"pyrimidine, 2-dimethylamino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1718","COc1ccc(CN(CCN(C)C)c2ncccn2)cc1","InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3","pKaH1",9.66,0,"I=0.06, ""mixed"" constant","E3bg","Approximate","A64",,,"pyrimidine, 2-((2-dimethylaminoethyl)-(4-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1718","COc1ccc(CN(CCN(C)C)c2ncccn2)cc1","InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3","pKaH1",8.94,25,"I=0.06, ""mixed"" constant","E3bg","Approximate","A64",,,"pyrimidine, 2-((2-dimethylaminoethyl)-(4-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1718","COc1ccc(CN(CCN(C)C)c2ncccn2)cc1","InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3","pKaH1",8.84,25,"C=between 0.002 and 0.01, as hydrochloride","E3bg","Uncertain","L54",,,"pyrimidine, 2-((2-dimethylaminoethyl)-(4-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1718","COc1ccc(CN(CCN(C)C)c2ncccn2)cc1","InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3","pKaH2",2.08,25,"C=between 0.002 and 0.01, as hydrochloride","E3bg","Uncertain","L54",,,"pyrimidine, 2-((2-dimethylaminoethyl)-(4-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1719","CN(C)c1ccnc(O)n1","InChI=1S/C6H9N3O/c1-9(2)5-3-4-7-6(10)8-5/h3-4H,1-2H3,(H,7,8,10)","pKaH1",4.21,"not_stated","Acetate buffers","O5","Uncertain","W17",,,"pyrimidine, 4-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1720","CN(C)c1cc(O)ncn1","InChI=1S/C6H9N3O/c1-9(2)5-3-6(10)8-4-7-5/h3-4H,1-2H3,(H,7,8,10)","pKaH1",1.22,20,"C=0.005","E3bg","Uncertain","B117",,,"pyrimidine, 4-dimethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1720","CN(C)c1cc(O)ncn1","InChI=1S/C6H9N3O/c1-9(2)5-3-6(10)8-4-7-5/h3-4H,1-2H3,(H,7,8,10)","pKa1",10.49,20,"C=0.005","E3bg","Approximate","B117",,,"pyrimidine, 4-dimethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1721","COc1nccc(N(C)C)n1","InChI=1S/C7H11N3O/c1-10(2)6-4-5-8-7(9-6)11-3/h4-5H,1-3H3","pKaH1",6.13,20,"C=7x10-5","O5","Approximate","B115",,,"pyrimidine, 4-dimethylamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1722","COc1cc(N(C)C)ncn1","InChI=1S/C7H11N3O/c1-10(2)6-4-7(11-3)9-5-8-6/h4-5H,1-3H3","pKaH1",4.27,20,"C=0.005","E3bg","Approximate","B117",,,"pyrimidine, 4-dimethylamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1723","CNc1nccc(N(C)C)n1","InChI=1S/C7H12N4/c1-8-7-9-5-4-6(10-7)11(2)3/h4-5H,1-3H3,(H,8,9,10)","pKaH1",8.1,20,"C=0.005","E3bg","Approximate","B115",,,"pyrimidine, 4-dimethylamino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1724","CNc1cc(N(C)C)ncn1","InChI=1S/C7H12N4/c1-8-6-4-7(11(2)3)10-5-9-6/h4-5H,1-3H3,(H,8,9,10)","pKaH1",6.37,20,"C=0.005","E3bg","Approximate","B117",,,"pyrimidine, 4-dimethylamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1725","CNc1nc(C)cc(C)n1","InChI=1S/C7H11N3/c1-5-4-6(2)10-7(8-3)9-5/h4H,1-3H3,(H,8,9,10)","pKaH1",5.23,20,"C=0.005","E3bg","Approximate","B115",,,"pyrimidine, 4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1726","Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1","InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)","pKaH1",7.37,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3bh","Uncertain","B47",,,"pyrimidine, 4,6-dimethyl-2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1726","Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1","InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)","pKb",11.64,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3bh","Uncertain","B47",,,"pyrimidine, 4,6-dimethyl-2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1727","CCOc1ccnc(O)n1","InChI=1S/C6H8N2O2/c1-2-10-5-3-4-7-6(9)8-5/h3-4H,2H2,1H3,(H,7,8,9)","pKaH1",1,24,"In aq. H2SO4 solutions","O6","Uncertain","K6",,,"pyrimidine, 4-ethoxy-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1","H2SO4" +"perrin1727","CCOc1ccnc(O)n1","InChI=1S/C6H8N2O2/c1-2-10-5-3-4-7-6(9)8-5/h3-4H,2H2,1H3,(H,7,8,9)","pKa1",10.7,"not_stated","In aq. H2SO4 solutions","O5","Uncertain","S43",,,"pyrimidine, 4-ethoxy-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"H2SO4" +"perrin1728","CCNc1ncccn1","InChI=1S/C6H9N3/c1-2-7-6-8-4-3-5-9-6/h3-5H,2H2,1H3,(H,7,8,9)","pKaH1",3.89,20,"C=0.005","E3bg","Approximate","B118",,,"pyrimidine, 2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1729","CCNc1ccnc(O)n1","InChI=1S/C6H9N3O/c1-2-7-5-3-4-8-6(10)9-5/h3-4H,2H2,1H3,(H2,7,8,9,10)","pKaH1",4.56,20,"C=0.005","E3bg","Approximate","B114",,,"pyrimidine, 4-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1729","CCNc1ccnc(O)n1","InChI=1S/C6H9N3O/c1-2-7-5-3-4-8-6(10)9-5/h3-4H,2H2,1H3,(H2,7,8,9,10)","pKaH2",">13",20,"C=0.02","E3bg","Uncertain","B114",,,"pyrimidine, 4-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1730","CCNc1ccnc(S)n1","InChI=1S/C6H9N3S/c1-2-7-5-3-4-8-6(10)9-5/h3-4H,2H2,1H3,(H2,7,8,9,10)","pKaH1",3.08,20,"C=0.0025","E3bg","Approximate","B114",,,"pyrimidine, 4-ethylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1730","CCNc1ccnc(S)n1","InChI=1S/C6H9N3S/c1-2-7-5-3-4-8-6(10)9-5/h3-4H,2H2,1H3,(H2,7,8,9,10)","pKa1",11.15,20,"C=0.0025","E3bg","Approximate","B114",,,"pyrimidine, 4-ethylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1731","CCn1cccnc1=N","InChI=1S/C6H9N3/c1-2-9-5-3-4-8-6(9)7/h3-5,7H,2H2,1H3","pKaH1",10.92,20,"C=0.005","E3bg","Approximate","B118",,,"pyrimidine, 1-ethyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1732","CCc1cnc(=N)n(C)c1","InChI=1S/C7H11N3/c1-3-6-4-9-7(8)10(2)5-6/h4-5,8H,3H2,1-2H3","pKaH1",11.45,20,"C=2x10-5, as hydriodide, neutral molecule unstable","O5","Approximate","B115",,,"pyrimidine, 5-ethyl-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1733","CCc1cnc(NC)nc1","InChI=1S/C7H11N3/c1-3-6-4-9-7(8-2)10-5-6/h4-5H,3H2,1-2H3,(H,8,9,10)","pKaH1",4.29,20,"C=0.005","E3bg","Approximate","B115",,,"pyrimidine, 5-ethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1734","CCSc1nccc(=O)n1C","InChI=1S/C7H10N2OS/c1-3-11-7-8-5-4-6(10)9(7)2/h4-5H,3H2,1-2H3","pKaH1",0.9,"not_stated","In aq. HCl solutions","O5","Uncertain","S44",,,"pyrimidine, 2-ethylthio-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin1735","CNc1nc(O)ncc1F","InChI=1S/C5H6FN3O/c1-7-4-3(6)2-8-5(10)9-4/h2H,1H3,(H2,7,8,9,10)","pKaH1",2.66,"not_stated","In aq. HCl solutions","O5","Uncertain","W17",,,"pyrimidine, 5-fluoro-2-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin1736","CCCCCCCNc1ncccn1","InChI=1S/C11H19N3/c1-2-3-4-5-6-8-12-11-13-9-7-10-14-11/h7,9-10H,2-6,8H2,1H3,(H,12,13,14)","pKaH1",4.07,20,"I=0.001","E3bg","Approximate","B118",,,"pyrimidine, 2-n-heptylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1737","CCCCCCCn1cccnc1=N","InChI=1S/C11H19N3/c1-2-3-4-5-6-9-14-10-7-8-13-11(14)12/h7-8,10,12H,2-6,9H2,1H3","pKaH1",10.84,20,"C=0.005","E3bg","Approximate","B118",,,"pyrimidine, 1-heptyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1738","Cc1cc(=O)n(C)c(NN)n1","InChI=1S/C6H10N4O/c1-4-3-5(11)10(2)6(8-4)9-7/h3H,7H2,1-2H3,(H,8,9)","pKaH1",5.5,"not_stated","C=0.01, as hydrochloride","E3b","Uncertain","V2",,,"pyrimidine, 2-hydrazino-1,6-dihydro-1,4-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1739","Cc1cc(O)nc(NN)n1","InChI=1S/C5H8N4O/c1-3-2-4(10)8-5(7-3)9-6/h2H,6H2,1H3,(H2,7,8,9,10)","pKaH1",3.8,"not_stated","C=0.01, as hydrochloride","E3b","Uncertain","V2",,,"pyrimidine, 2-hydrazino-4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1740","COc1cc(C)nc(NN)n1","InChI=1S/C6H10N4O/c1-4-3-5(11-2)9-6(8-4)10-7/h3H,7H2,1-2H3,(H,8,9,10)","pKaH1",6.2,"not_stated","C=0.01, as hydrochloride","E3b","Uncertain","V2",,,"pyrimidine, 2-hydrazino-4-methoxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1741","Oc1ncccn1","InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)","pKaH1",2.15,20,"C=0.1 (K1), 0.01 (K2)","E3bg","Approximate","B112",,,"pyrimidine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1741","Oc1ncccn1","InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)","pKa1",9.2,20,"C=0.1 (K1), 0.01 (K2)","E3bg","Approximate","B112",,,"pyrimidine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1742","Oc1ccncn1","InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)","pKaH1",1.66,20,"C=0.01","E3bg","Uncertain","B132",,,"pyrimidine, 4-hydroxy-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1742","Oc1ccncn1","InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)","pKa1",8.63,20,"C=0.01","E3bg","Approximate","B132",,,"pyrimidine, 4-hydroxy-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1743","Oc1cncnc1","InChI=1S/C4H4N2O/c7-4-1-5-3-6-2-4/h1-3,7H","pKaH1",1.85,20,"C=0.004","E3bg","Uncertain","M29",,,"pyrimidine, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1743","Oc1cncnc1","InChI=1S/C4H4N2O/c7-4-1-5-3-6-2-4/h1-3,7H","pKa1",6.8,20,"C=0.004","E3bg","Approximate","M29",,,"pyrimidine, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1744","COc1cncnc1O","InChI=1S/C5H6N2O2/c1-9-4-2-6-3-7-5(4)8/h2-3H,1H3,(H,6,7,8)","pKaH1",1.75,20,"C=0.02","E3bg","Approximate","A50",,,"pyrimidine, 4-hydroxy-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1744","COc1cncnc1O","InChI=1S/C5H6N2O2/c1-9-4-2-6-3-7-5(4)8/h2-3H,1H3,(H,6,7,8)","pKa1",8.64,20,"C=0.02","E3bg","Approximate","A50",,,"pyrimidine, 4-hydroxy-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1745","COc1nc(C)cc(O)n1","InChI=1S/C6H8N2O2/c1-4-3-5(9)8-6(7-4)10-2/h3H,1-2H3,(H,7,8,9)","pKaH1","~1.5","not_stated","C=0.05, as hydrochloride","E3bg","Uncertain","M16",,,"pyrimidine, 4-hydroxy-2-methoxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1745","COc1nc(C)cc(O)n1","InChI=1S/C6H8N2O2/c1-4-3-5(9)8-6(7-4)10-2/h3H,1-2H3,(H,7,8,9)","pKa1",8.5,"not_stated","C=0.05, as hydrochloride","E3bg","Uncertain","M16",,,"pyrimidine, 4-hydroxy-2-methoxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1746","Cc1ccnc(O)n1","InChI=1S/C5H6N2O/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)","pKaH1",3.06,"not_stated","C=0.05, as hydrochloride","E3bg","Uncertain","M16",,,"pyrimidine, 2-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1746","Cc1ccnc(O)n1","InChI=1S/C5H6N2O/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)","pKa1",9.9,"not_stated","C=0.05, as hydrochloride","E3bg","Uncertain","M16",,,"pyrimidine, 2-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1747","Cc1cc(O)ncn1","InChI=1S/C5H6N2O/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)","pKaH1",2.06,"not_stated","C=0.05, as hydrochloride","E3bg","Uncertain","M16",,,"pyrimidine, 4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1747","Cc1cc(O)ncn1","InChI=1S/C5H6N2O/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)","pKa1",9.1,"not_stated","C=0.05, as hydrochloride","E3bg","Uncertain","M16",,,"pyrimidine, 4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1748","CNc1ccnc(O)n1","InChI=1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)","pKaH1",4.53,20,"C=0.005","E3bg","Approximate","B114",,,"pyrimidine, 2-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1748","CNc1ccnc(O)n1","InChI=1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)","pKaH2",">13",20,"C=0.02 (K2)","E3bg","Uncertain","B114",,,"pyrimidine, 2-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1749","CNc1nccc(O)n1","InChI=1S/C5H7N3O/c1-6-5-7-3-2-4(9)8-5/h2-3H,1H3,(H2,6,7,8,9)","pKaH1",3.9,20,"C=0.01 (K1), 0.005 (K2)","E3bg","Approximate","B124",,,"pyrimidine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1749","CNc1nccc(O)n1","InChI=1S/C5H7N3O/c1-6-5-7-3-2-4(9)8-5/h2-3H,1H3,(H2,6,7,8,9)","pKa1",9.84,20,"C=0.01 (K1), 0.005 (K2)","E3bg","Approximate","B124",,,"pyrimidine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1750","CNc1cc(O)ncn1","InChI=1S/C5H7N3O/c1-6-4-2-5(9)8-3-7-4/h2-3H,1H3,(H2,6,7,8,9)","pKaH1","<1.7",20,"C=0.005","E3bg","Uncertain","B117",,,"pyrimidine, 4-hydroxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1750","CNc1cc(O)ncn1","InChI=1S/C5H7N3O/c1-6-4-2-5(9)8-3-7-4/h2-3H,1H3,(H2,6,7,8,9)","pKa1",10.49,20,"C=0.005","E3bg","Approximate","B117",,,"pyrimidine, 4-hydroxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1751","Sc1ncccn1","InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)","pKaH1",1.35,20,"C=2x10-4, in aq. H2SO4 solutions","O6","Approximate","A29",,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1751","Sc1ncccn1","InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)","pKa1",7.1,20,"C=2x10-4","O5","Approximate","A29",,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1751","Sc1ncccn1","InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)","pKaH1",1.3,,"No details","E3b","Uncertain","B76",,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1751","Sc1ncccn1","InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)","pKa1",7.2,,"No details","E3b","Uncertain","B76",,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1752","Sc1ccncn1","InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)","pKaH1",0.68,20,"C=10-4, in aq. H2SO4 solutions","O6","Approximate","A29",,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1752","Sc1ccncn1","InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)","pKa1",6.94,20,"C=10-4","O5","Approximate","A29",,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1752","Sc1ccncn1","InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)","pKaH1","<1",,"No details","E3b","Uncertain","B76",,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1752","Sc1ccncn1","InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)","pKa1",6.7,,"No details","E3b","Uncertain","B76",,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1753","Cc1cc(C)nc(S)n1","InChI=1S/C6H8N2S/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)","pKaH1",2.8,,"No details","E3b","Uncertain","B77",,,"pyrimidine, 2-mercapto-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1753","Cc1cc(C)nc(S)n1","InChI=1S/C6H8N2S/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)","pKa1",8.5,,"No details","E3b","Uncertain","B77",,,"pyrimidine, 2-mercapto-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1754","Cc1ccnc(S)n1","InChI=1S/C5H6N2S/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)","pKaH1",2.1,"not_stated","C=0.05, as hydrochloride","E3bg","Uncertain","M16",,,"pyrimidine, 2-mercapto-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1754","Cc1ccnc(S)n1","InChI=1S/C5H6N2S/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)","pKa1",8.1,"not_stated","C=0.05, as hydrochloride","E3bg","Uncertain","M16",,,"pyrimidine, 2-mercapto-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1755","Cc1cc(S)ncn1","InChI=1S/C5H6N2S/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)","pKaH1",1.8,"not_stated","C=0.01, as sodium salt","E3bg","Uncertain","M16",,,"pyrimidine, 4-mercapto-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1755","Cc1cc(S)ncn1","InChI=1S/C5H6N2S/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)","pKa1",7.3,"not_stated","C=0.01, as sodium salt","E3bg","Uncertain","M16",,,"pyrimidine, 4-mercapto-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1756","CNc1ccnc(S)n1","InChI=1S/C5H7N3S/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)","pKaH1",3.07,20,"C=0.005 (K1), 0.0025 (K2)","E3bg","Approximate","B114",,,"pyrimidine, 2-mercapto-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1756","CNc1ccnc(S)n1","InChI=1S/C5H7N3S/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)","pKa1",11.12,20,"C=0.005 (K1), 0.0025 (K2)","E3bg","Approximate","B114",,,"pyrimidine, 2-mercapto-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1757","COc1ncccn1","InChI=1S/C5H6N2O/c1-8-5-6-3-2-4-7-5/h2-4H,1H3","pKaH1","<1",20,"C=0.02","E3bg","Uncertain","A50",,,"pyrimidine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1758","COc1ccncn1","InChI=1S/C5H6N2O/c1-8-5-2-3-6-4-7-5/h2-4H,1H3","pKaH1",2.5,20,"C=0.01, sensitive to acid","E3bg","Uncertain","B132",,,"pyrimidine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1759","COC(=O)c1ncccn1","InChI=1S/C6H6N2O2/c1-10-6(9)5-7-3-2-4-8-5/h2-4H,1H3","pKaH1",-0.68,"not_stated","C=10-4","O","Uncertain","M30",,,"pyrimidine, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1760","COC1N=CC=CN1C","InChI=1S/C6H10N2O/c1-8-5-3-4-7-6(8)9-2/h3-6H,1-2H3","pKaH1",0.05,"not_stated","C=0.05, as hydrochloride","E3bg","Uncertain","M16",,,"pyrimidine, 2-methoxy-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1761","COc1cc(C)ncn1","InChI=1S/C6H8N2O/c1-5-3-6(9-2)8-4-7-5/h3-4H,1-2H3","pKaH1",3.56,"not_stated","C=0.05, as hydrochloride","E3bg","Uncertain","M16",,,"pyrimidine, 4-methoxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1762","CNc1nccc(OC)n1","InChI=1S/C6H9N3O/c1-7-6-8-4-3-5(9-6)10-2/h3-4H,1-2H3,(H,7,8,9)","pKaH1",5.74,20,"C=0.005","E3bg","Approximate","B125",,,"pyrimidine, 4-methoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1763","CNc1cc(OC)ncn1","InChI=1S/C6H9N3O/c1-7-5-3-6(10-2)9-4-8-5/h3-4H,1-2H3,(H,7,8,9)","pKaH1",4.21,20,"C=0.005","E3bg","Approximate","B117",,,"pyrimidine, 4-methoxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1764","COc1cc(SC)ncn1","InChI=1S/C6H8N2OS/c1-9-5-3-6(10-2)8-4-7-5/h3-4H,1-2H3","pKaH1",1.62,20,"In aq. HCl solutions","O6","Approximate","B115",,,"pyrimidine, 4-methoxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin1765","Cc1ccncn1","InChI=1S/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3","pKaH1",1.91,20,"C=0.05","E3bg","Approximate","A39",,,"pyrimidine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1765","Cc1ccncn1","InChI=1S/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3","pKaH1",1.9,"not_stated","C=0.05, as hydrochloride","E3bg","Uncertain","M16",,,"pyrimidine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1766","CNc1ncccn1","InChI=1S/C5H7N3/c1-6-5-7-3-2-4-8-5/h2-4H,1H3,(H,6,7,8)","pKaH1",3.79,22,"C=0.01","E3bg","Approximate","B132",,,"pyrimidine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1766","CNc1ncccn1","InChI=1S/C5H7N3/c1-6-5-7-3-2-4-8-5/h2-4H,1H3,(H,6,7,8)","pKaH1",3.99,20,"C=0.001","E3bg","Approximate","B118",,,"pyrimidine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1767","CNc1ccncn1","InChI=1S/C5H7N3/c1-6-5-2-3-7-4-8-5/h2-4H,1H3,(H,6,7,8)","pKaH1",6.09,23,"C=0.01","E3bg","Approximate","B132",,,"pyrimidine, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1768","CSc1nccc(C)n1","InChI=1S/C6H8N2S/c1-5-3-4-7-6(8-5)9-2/h3-4H,1-2H3","pKaH1",1.86,"not_stated","C=0.05, as hydrochloride","E3bg","Uncertain","M16",,,"pyrimidine, 4-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1769","CSc1cc(C)ncn1","InChI=1S/C6H8N2S/c1-5-3-6(9-2)8-4-7-5/h3-4H,1-2H3","pKaH1",3.16,"not_stated","C=0.05, as hydrochloride","E3bg","Uncertain","M16",,,"pyrimidine, 4-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1770","Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1","InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)","pKaH1",7.06,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3bh","Uncertain","B47",,,"pyrimidine, 4-methyl-2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1770","Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1","InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)","pKb",11.92,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"pyrimidine, 4-methyl-2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1771","CSc1ncccn1","InChI=1S/C5H6N2S/c1-8-5-6-3-2-4-7-5/h2-4H,1H3","pKaH1",0.59,20,"C=1.8x10-4, in aq. H2SO4 solutions","O6","Approximate","A29",,,"pyrimidine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1772","CSc1ccncn1","InChI=1S/C5H6N2S/c1-8-5-2-3-6-4-7-5/h2-4H,1H3","pKaH1",2.41,20,"C=0.05","E3bg","Approximate","A29",,,"pyrimidine, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1773","CCCCCNc1ncccn1","InChI=1S/C9H15N3/c1-2-3-4-6-10-9-11-7-5-8-12-9/h5,7-8H,2-4,6H2,1H3,(H,10,11,12)","pKaH1",4.03,20,"C=0.001","E3bg","Approximate","B118",,,"pyrimidine, 2-n-pentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1774","CCCNc1ncccn1","InChI=1S/C7H11N3/c1-2-4-8-7-9-5-3-6-10-7/h3,5-6H,2,4H2,1H3,(H,8,9,10)","pKaH1",4.09,20,"C=0.001","E3bg","Approximate","B118",,,"pyrimidine, 2-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1775","Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1","InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)","pKb1",11.62,25,"I=0.1(NaCl)","O5","Uncertain","R25",,,"pyrimidine, 2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B","Room temp.", +"perrin1775","Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1","InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)","pKa1(SO2NH)",6.25,25,"I=0.1(NaCl)","O5","Uncertain","R25",,,"pyrimidine, 2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"A","Room temp. (assumed)", +"perrin1775","Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1","InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)","pKa1(SO2NH)",6.48,,"(pKb), I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3bh, E3b","Uncertain","B47",,,"pyrimidine, 2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1775","Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1","InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)","pKb1",12,,"(pKb), I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3bh, E3b","Uncertain","B47",,,"pyrimidine, 2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1775","Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1","InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)","pKaH1","<2.5",25,"C=4x10-4, as hydrochloride","E3bg","Uncertain","K59",,,"pyrimidine, 2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1775","Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1","InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)","pKa1(SO2NH)",6.56,25,"C=4x10-4, as hydrochloride","E3bg","Uncertain","K59",,,"pyrimidine, 2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1775","Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1","InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)","pKaH1",2,25,"I=0.1(NaCl)","Solubility","Uncertain","K59",,,"pyrimidine, 2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1775","Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1","InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)","pKa1(SO2NH)",6.34,25,"I=0.1(NaCl)","Solubility","Uncertain","K59",,,"pyrimidine, 2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1776","Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1","InChI=1S/C10H10N4O2S/c11-8-1-3-9(4-2-8)17(15,16)14-10-5-6-12-7-13-10/h1-7H,11H2,(H,12,13,14)","pKaH1",6.17,,,"E3bh","Uncertain","B47",,,"pyrimidine, 4-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1776","Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1","InChI=1S/C10H10N4O2S/c11-8-1-3-9(4-2-8)17(15,16)14-10-5-6-12-7-13-10/h1-7H,11H2,(H,12,13,14)","pKb1",10.66,,,"E3bh","Uncertain","B47",,,"pyrimidine, 4-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1776","Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1","InChI=1S/C10H10N4O2S/c11-8-1-3-9(4-2-8)17(15,16)14-10-5-6-12-7-13-10/h1-7H,11H2,(H,12,13,14)","pKb2",12.7,,,"E3bh","Uncertain","B47",,,"pyrimidine, 4-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1777","Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1","InChI=1S/C10H10N4O2S/c11-8-1-3-10(4-2-8)17(15,16)14-9-5-12-7-13-6-9/h1-7,14H,11H2","pKaH2",6.62,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3bh","Uncertain","B47",,,"pyrimidine, 5-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1777","Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1","InChI=1S/C10H10N4O2S/c11-8-1-3-10(4-2-8)17(15,16)14-9-5-12-7-13-6-9/h1-7,14H,11H2","pKb",12.1,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"pyrimidine, 5-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1778","C1=NCCCN1","InChI=1S/C4H8N2/c1-2-5-4-6-3-1/h4H,1-3H2,(H,5,6)","pKaH1",13,20,"C=0.8, fBH+ taken equal to f+/-KCl","E3dh","Uncertain","B116",,,"pyrimidine, 1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1779","Cn1ccc(=O)n(C)c1=O","InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3","pKaH1",-3.25,24,"In aq. H2SO4 solutions","O6","Uncertain","K6",,,"pyrimidine, 1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1","H2SO4" +"perrin1780","Cn1ccc(=N)n(C)c1=O","InChI=1S/C6H9N3O/c1-8-4-3-5(7)9(2)6(8)10/h3-4,7H,1-2H3","pKaH1",9.4,20,"I=0.1, ""mixed"" constant","O5","Uncertain","B109",,,"pyrimidine, 1,2,3,4-tetrahydro-4-imino-1,3-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1780","Cn1ccc(=N)n(C)c1=O","InChI=1S/C6H9N3O/c1-8-4-3-5(7)9(2)6(8)10/h3-4,7H,1-2H3","pKaH1",9.29,,"No details",,"Uncertain","K12",,,"pyrimidine, 1,2,3,4-tetrahydro-4-imino-1,3-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1781","c1ccc(C2=NCCCN2)cc1","InChI=1S/C10H12N2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6H,4,7-8H2,(H,11,12)","pKaH1",12.8,20,"In aq. solutions, fBH+ taken equal to f+/-(KOH)","O7","Uncertain","E30",,,"pyrimidine, 1,4,5,6-tetrahydro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1782","Nc1ncc(N)c(N)n1","InChI=1S/C4H7N5/c5-2-1-8-4(7)9-3(2)6/h1H,5H2,(H4,6,7,8,9)","pKaH1",7.6,20,"C=0.01","E3bg","Approximate","M28",,,"pyrimidine, 2,4,5-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1782","Nc1ncc(N)c(N)n1","InChI=1S/C4H7N5/c5-2-1-8-4(7)9-3(2)6/h1H,5H2,(H4,6,7,8,9)","pKaH2",2.5,20,"C=0.01","E3bg","Approximate","M28",,,"pyrimidine, 2,4,5-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1783","Nc1cc(N)nc(N)n1","InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)","pKaH1",6.81,20,"C=0.006","E3bg","Approximate","A39",,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1784","NC1=C(N)N(N)CN=C1","InChI=1S/C4H9N5/c5-3-1-8-2-9(7)4(3)6/h1H,2,5-7H2","pKaH1",5.75,20,"C=0.01","E3bg","Approximate","M28",,,"pyrimidine, 1,5,6-triamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1784","NC1=C(N)N(N)CN=C1","InChI=1S/C4H9N5/c5-3-1-8-2-9(7)4(3)6/h1H,2,5-7H2","pKaH2",1.41,20,"C=0.01","E3bg","Uncertain","M28",,,"pyrimidine, 1,5,6-triamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1785","CCOC(=O)c1nc(N)nc(N)c1N","InChI=1S/C7H11N5O2/c1-2-14-6(13)4-3(8)5(9)12-7(10)11-4/h2,8H2,1H3,(H4,9,10,11,12)","pKaH1",6.51,25,"In aq. H2SO4 solution","E3bg","Uncertain","C34",,,"pyrimidine, 2,4,5-triamino-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room","H2SO4" +"perrin1785","CCOC(=O)c1nc(N)nc(N)c1N","InChI=1S/C7H11N5O2/c1-2-14-6(13)4-3(8)5(9)12-7(10)11-4/h2,8H2,1H3,(H4,9,10,11,12)","pKaH2",-1.9,25,"In aq. H2SO4 solution","O6","Uncertain","C34",,,"pyrimidine, 2,4,5-triamino-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room (assumed)","H2SO4" +"perrin1790","CC1=NCCCS1","InChI=1S/C5H9NS/c1-5-6-3-2-4-7-5/h2-4H2,1H3","pKaH1",7.6,25,"I=0.1","O1","Uncertain","M24",,,"1,3-Thiazine, 4,5-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1791","C1=CSCC=N1","InChI=1S/C4H5NS/c1-3-6-4-2-5-1/h1-3H,4H2","pKb",8.4,,"No details",,"Uncertain","B12",,,"1,4-Thiazine","['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"B",, +"perrin1792","C1CSCCN1","InChI=1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2","pKaH1",9,25,"Concentration not stated, ""mixed"" constant","E3dg","Uncertain","H5",,,"1,4-Thiazine, tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1793","c1cscn1","InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H","pKaH1",2.44,20,"C=0.1","E3bg","Approximate","A39",,,"Thiazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1794","CC(=O)NC(C1=NCCS1)C(C)C","InChI=1S/C9H16N2OS/c1-6(2)8(11-7(3)12)9-10-4-5-13-9/h6,8H,4-5H2,1-3H3,(H,11,12)","pKaH1",3.64,25,"I=0.1, ""mixed"" constant","E3bg, O1","Approximate","M24",,,"thiazole, 2-(1-acetamido-2-methyl-propyl)-4,5-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1795","Nc1nccs1","InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)","pKaH1",5.36,20,"C=0.008","E3bg","Approximate","A39",,,"thiazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1796","Nc1ccc(S(=O)(=O)Nc2nccs2)cc1","InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)","pKb1",11.64,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3b","Uncertain","B47",," Other measurement: N25","thiazole, 2-(p-amino)benzenesulphonamido-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin1796","Nc1ccc(S(=O)(=O)Nc2nccs2)cc1","InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)","pKa1(NH)",7.12,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3bg","Uncertain","B47",," Other measurement: N25","thiazole, 2-(p-amino)benzenesulphonamido-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin1796","Nc1ccc(S(=O)(=O)Nc2nccs2)cc1","InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)","pKa1(NH)",7.43,20,"C=0.0025, pK for HL = H+ + L-","E3dg","Approximate","G40",," Other measurement: N25","thiazole, 2-(p-amino)benzenesulphonamido-","['manual_no_smiles']",1,,"perrin",,"A",, +"perrin1796","Nc1ccc(S(=O)(=O)Nc2nccs2)cc1","InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)","pKaH1",2.1,,"C=0.0025, pK for HL = H+ + L-","O",,"M57",," Other measurement: N25","thiazole, 2-(p-amino)benzenesulphonamido-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1797","NCCc1cscn1","InChI=1S/C5H8N2S/c6-2-1-5-3-8-4-7-5/h3-4H,1-2,6H2","pKaH1",9.48,25,"C=0.003, I=0.015","E3bg","Approximate","H55",,,"thiazole, 4-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1797","NCCc1cscn1","InChI=1S/C5H8N2S/c6-2-1-5-3-8-4-7-5/h3-4H,1-2,6H2","pKaH2",1.68,20,"c and I not stated","O5","Uncertain","H55",,,"thiazole, 4-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1798","NC(=O)c1cncs1","InChI=1S/C4H4N2OS/c5-4(7)3-1-6-2-8-3/h1-2H,(H2,5,7)","pKaH1",0.6,,"No details","O","Uncertain","R29",,,"thiazole, 5-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1799","Cn1ccsc1=N","InChI=1S/C4H6N2S/c1-6-2-3-7-4(6)5/h2-3,5H,1H3","pKaH1",9.61,21,"C=0.01, as hydriodide","E3bg","Approximate","A67",,,"thiazole, 2,3-dihydro-2-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1800","CC1=NCCS1","InChI=1S/C4H7NS/c1-4-5-2-3-6-4/h2-3H2,1H3","pKaH1",5.22,25,"I=0.1, “mixed” constant, acid solutions slowly hydrolyse","E3bg","Approximate","M23",,,"thiazole, 4,5-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"constant acid" +"perrin1800","CC1=NCCS1","InChI=1S/C4H7NS/c1-4-5-2-3-6-4/h2-3H2,1H3","pKaH1",5.37,25,"I=0.1 (KCl), insufficient details","E3d","Uncertain","L48",,,"thiazole, 4,5-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1801","Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1","InChI=1S/C10H11N3O2S2/c1-7-6-16-10(12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)","pKb",11.64,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"thiazole, 4-methyl-2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1801","Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1","InChI=1S/C10H11N3O2S2/c1-7-6-16-10(12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)","pKaH2",7.79,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3bh","Uncertain","B47",,,"thiazole, 4-methyl-2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1802","C1CSCN1","InChI=1S/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2","pKaH1",6.22,"Not stated","C=0.1","E3bg","Uncertain","R5",,,"Thiazolidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1803","O=C(O)C1CSCN1","InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)","pKaH1",1.42,"Not stated","C=0.1","E3bg","Uncertain","R5",,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1803","O=C(O)C1CSCN1","InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)","pKa1",6.3,"Not stated","C=0.1","E3bg","Uncertain","R5",,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1804","COC(=O)C1CSCN1","InChI=1S/C5H9NO2S/c1-8-5(7)4-2-9-3-6-4/h4,6H,2-3H2,1H3","pKaH1",3.91,"Not stated","C=0.1","E3bg","Uncertain","R5",,,"thiazolidine, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1806","Cc1nc(NS(=O)(=O)c2ccc(N)cc2)no1","InChI=1S/C9H10N4O3S/c1-6-11-9(12-16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)","pKb",12.3,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"1,2,4-Oxadiazole, 5-methyl-3-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1806","Cc1nc(NS(=O)(=O)c2ccc(N)cc2)no1","InChI=1S/C9H10N4O3S/c1-6-11-9(12-16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)","pKaH2",4.4,,"Corrected from 50% ethanol using calibration curve","E3bg","Uncertain","B47",,,"1,2,4-Oxadiazole, 5-methyl-3-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"AH",,"50% ethanol" +"perrin1807","Cc1nonc1NS(=O)(=O)c1ccc(N)cc1","InChI=1S/C9H10N4O3S/c1-6-9(12-16-11-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)","pKb",12.1,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"1,2,5-Oxadiazole, 4-methyl-3-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1807","Cc1nonc1NS(=O)(=O)c1ccc(N)cc1","InChI=1S/C9H10N4O3S/c1-6-9(12-16-11-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)","pKaH2",4.1,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3bh","Uncertain","B47",,,"1,2,5-Oxadiazole, 4-methyl-3-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1809","Nc1nsc(-c2ccccc2)n1","InChI=1S/C8H7N3S/c9-8-10-7(12-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)","pKaH1",0.1,"not_stated","C=5x10-5, in aq. H2SO4 solutions","O6","Uncertain","G24",,,"1,2,4-Thiadiazole, 3-amino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1810","Nc1nc(-c2ccccc2)ns1","InChI=1S/C8H7N3S/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)","pKaH1",1.4,"not_stated","C=2.5x10-5, in aq. H2SO4 solutions","O6","Uncertain","G24",,,"1,2,4-Thiadiazole, 5-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin1811","Nc1nnc(-c2ccccc2)s1","InChI=1S/C8H7N3S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)","pKaH1",2.9,"not_stated","C=5x10-5, in acetate buffers","O5","Uncertain","T7",,,"1,3,4-Thiadiazole, 2-amino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1812","c1ccc(CNc2nnc(-c3ccccc3)s2)cc1","InChI=1S/C15H13N3S/c1-3-7-12(8-4-1)11-16-15-18-17-14(19-15)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)","pKaH1",2.5,"not_stated",,"O","Uncertain","T6",,,"1,3,4-Thiadiazole, 2-benzylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1813","CCNc1nnc(-c2ccccc2)s1","InChI=1S/C10H11N3S/c1-2-11-10-13-12-9(14-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,11,13)","pKaH1",3.05,"not_stated","C=5x10-5, in acetate buffers","O5","Uncertain","T7",,,"1,3,4-Thiadiazole, 2-ethylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1814","CCn1nc(-c2ccccc2)sc1=N","InChI=1S/C10H11N3S/c1-2-13-10(11)14-9(12-13)8-6-4-3-5-7-8/h3-7,11H,2H2,1H3","pKaH1",7.9,"not_stated","C=5x10-5","O5","Uncertain","T7",,,"1,3,4-Thiadiazole, 3-ethyl-2,3-dihydro-2-imino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1815","CCNC1SC(c2ccccc2)=NN1CC","InChI=1S/C12H17N3S/c1-3-13-12-15(4-2)14-11(16-12)10-8-6-5-7-9-10/h5-9,12-13H,3-4H2,1-2H3","pKaH1",7.3,"not_stated","C=5x10-5","O5","Uncertain","T7",,,"1,3,4-Thiadiazole, 3-ethyl-2-ethylamino-2,3-dihydro-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1816","CNc1nnc(-c2ccccc2)s1","InChI=1S/C9H9N3S/c1-10-9-12-11-8(13-9)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,12)","pKaH1",2.8,"not_stated",,"O","Uncertain","T6",,,"1,3,4-Thiadiazole, 2-methylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1817","Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1","InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)","pKb",11.8,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"1,3,4-Thiadiazole, 5-methyl-2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1817","Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1","InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)","pKaH2",5.45,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3bh","Uncertain","B47",,,"1,3,4-Thiadiazole, 5-methyl-2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1818","Nc1ccc(S(=O)(=O)Nc2nncs2)cc1","InChI=1S/C8H8N4O2S2/c9-6-1-3-7(4-2-6)16(13,14)12-8-11-10-5-15-8/h1-5H,9H2,(H,11,12)","pKb",11.85,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3b","Uncertain","B47",,,"1,3,4-Thiadiazole, 2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin1818","Nc1ccc(S(=O)(=O)Nc2nncs2)cc1","InChI=1S/C8H8N4O2S2/c9-6-1-3-7(4-2-6)16(13,14)12-8-11-10-5-15-8/h1-5H,9H2,(H,11,12)","pKaH2",4.77,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode","E3bh","Uncertain","B47",,,"1,3,4-Thiadiazole, 2-sulphanilamido-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1819","Nc1nccnn1","InChI=1S/C3H4N4/c4-3-5-1-2-6-7-3/h1-2H,(H2,4,5,7)","pKaH1",4,"not_stated","C=0.01 to 0.1","E3bg","Uncertain","M30",,,"1,2,4-Triazine, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1819","Nc1nccnn1","InChI=1S/C3H4N4/c4-3-5-1-2-6-7-3/h1-2H,(H2,4,5,7)","pKaH1",3.09,,"Estimated from results in glacial acetic acid","E3bg","Uncertain","R27",,,"1,2,4-Triazine, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1820","Cc1nnc(C)c(C)n1","InChI=1S/C6H9N3/c1-4-5(2)8-9-6(3)7-4/h1-3H3","pKaH1",2.85,"not_stated","C=0.01 to 0.1","E3bg","Uncertain","M30",,,"1,2,4-Triazine, 3,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1821","C=CCOc1nc(N)nc(N)n1","InChI=1S/C6H9N5O/c1-2-3-12-6-10-4(7)9-5(8)11-6/h2H,1,3H2,(H4,7,8,9,10,11)","pKaH1",3.43,25,"C=0.07","E3bg","Approximate","D38",,,"1,3,5-Triazine, 2-allyloxy-4,6-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1822","CCN(CC)c1nc(N)nc(N(CC)CC)n1","InChI=1S/C11H22N6/c1-5-16(6-2)10-13-9(12)14-11(15-10)17(7-3)8-4/h5-8H2,1-4H3,(H2,12,13,14,15)","pKaH1",6.18,25,"C=007","E3bg","Approximate","D38",,,"1,3,5-Triazine, 2-amino-4,6-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1823","Nc1nc(N(CCO)CCO)nc(N(CCO)CCO)n1","InChI=1S/C11H22N6O4/c12-9-13-10(16(1-5-18)2-6-19)15-11(14-9)17(3-7-20)4-8-21/h18-21H,1-8H2,(H2,12,13,14,15)","pKaH1",5.15,25,"C=0.07","E3bg","Approximate","D38",,,"1,3,5-Triazine, 2-amino-4,6-bisdi(2-hydroxy)ethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1824","CCNc1nc(N)nc(NCC)n1","InChI=1S/C7H14N6/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H4,8,9,10,11,12,13)","pKaH1",5.53,25,"C=0.07","E3bg","Approximate","D38",,,"1,3,5-Triazine, 2-amino-4,6-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1825","N=C(N)Nc1nc(N)nc(NC(=N)N)n1","InChI=1S/C5H10N10/c6-1(7)11-4-13-3(10)14-5(15-4)12-2(8)9/h(H10,6,7,8,9,10,11,12,13,14,15)","pKaH1",9.8,"not_stated","Insufficient details","O5, E","Uncertain","H51",,,"1,3,5-Triazine, 2-amino-4,6-bisguanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1825","N=C(N)Nc1nc(N)nc(NC(=N)N)n1","InChI=1S/C5H10N10/c6-1(7)11-4-13-3(10)14-5(15-4)12-2(8)9/h(H10,6,7,8,9,10,11,12,13,14,15)","pKaH2",7.1,"not_stated","Insufficient details","O5, E","Uncertain","H51",,,"1,3,5-Triazine, 2-amino-4,6-bisguanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1826","Nc1nc(NCCO)nc(NCCO)n1","InChI=1S/C7H14N6O2/c8-5-11-6(9-1-3-14)13-7(12-5)10-2-4-15/h14-15H,1-4H2,(H4,8,9,10,11,12,13)","pKaH1",5.18,25,"C=0.07","E3bg","Approximate","D38",,,"1,3,5-Triazine, 2-amino-4,6-bis(2-hydroxy)ethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1827","Nc1nc(NCO)nc(NCO)n1","InChI=1S/C5H10N6O2/c6-3-9-4(7-1-12)11-5(10-3)8-2-13/h12-13H,1-2H2,(H4,6,7,8,9,10,11)","pKaH1",4.8,25,"C=0.07","E3bg","Uncertain","D35",,,"1,3,5-Triazine, 2-amino-4,6-bishydroxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1827","Nc1nc(NCO)nc(NCO)n1","InChI=1S/C5H10N6O2/c6-3-9-4(7-1-12)11-5(10-3)8-2-13/h12-13H,1-2H2,(H4,6,7,8,9,10,11)","pKaH1",4.5,25,"C=0.003","O5","Uncertain","D35",,,"1,3,5-Triazine, 2-amino-4,6-bishydroxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1828","Cc1nc(C)nc(N)n1","InChI=1S/C5H8N4/c1-3-7-4(2)9-5(6)8-3/h1-2H3,(H2,6,7,8,9)","pKaH1",3.56,20,"C=0.017","E3bg","Approximate","A39",,,"1,3,5-Triazine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1829","CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1","InChI=1S/C16H23ClN6/c1-4-23(5-2)11-10-18-15-19-12(3)20-16(22-15)21-14-8-6-13(17)7-9-14/h6-9H,4-5,10-11H2,1-3H3,(H2,18,19,20,21,22)","pKaH1",9.3,25,"I~0.01","E3bg","Uncertain","G2",,,"1,3,5-Triazine, 2-(4-chloroanilino)-4-(2-diethylamino)ethylamino-6-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1829","CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1","InChI=1S/C16H23ClN6/c1-4-23(5-2)11-10-18-15-19-12(3)20-16(22-15)21-14-8-6-13(17)7-9-14/h6-9H,4-5,10-11H2,1-3H3,(H2,18,19,20,21,22)","pKaH2",4.05,25,"I~0.01","E3bg","Uncertain","G2",,,"1,3,5-Triazine, 2-(4-chloroanilino)-4-(2-diethylamino)ethylamino-6-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1829","CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1","InChI=1S/C16H23ClN6/c1-4-23(5-2)11-10-18-15-19-12(3)20-16(22-15)21-14-8-6-13(17)7-9-14/h6-9H,4-5,10-11H2,1-3H3,(H2,18,19,20,21,22)","pKaH2",4,25,"I variable","O5","Uncertain","G2",,,"1,3,5-Triazine, 2-(4-chloroanilino)-4-(2-diethylamino)ethylamino-6-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH","25 (assumed)", +"perrin1830","Nc1ncnc(N)n1","InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)","pKaH1",5.88,25,"C=0.07","E3bg","Approximate","D38",,,"1,3,5-Triazine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1831","CCN(CC)c1nc(N)nc(N)n1","InChI=1S/C7H14N6/c1-3-13(4-2)7-11-5(8)10-6(9)12-7/h3-4H2,1-2H3,(H4,8,9,10,11,12)","pKaH1",5.62,25,"C=0.07","E3bg","Approximate","D38",,,"1,3,5-Triazine, 2,4-diamino-6-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1832","Nc1nc(N)nc(N(CCO)CCO)n1","InChI=1S/C7H14N6O2/c8-5-10-6(9)12-7(11-5)13(1-3-14)2-4-15/h14-15H,1-4H2,(H4,8,9,10,11,12)","pKaH1",5.11,25,"C=0.07","E3bg","Approximate","D38",,,"1,3,5-Triazine, 2,4-diamino-6-di(2-hydroxyl)ethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1833","CCNc1nc(N)nc(N)n1","InChI=1S/C5H10N6/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H5,6,7,8,9,10,11)","pKaH1",5.23,25,"C=0.07","E3bg","Approximate","D38",,,"1,3,5-Triazine, 2,4-diamino-6-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1834","CCn1c(N)nc(N)nc1=N","InChI=1S/C5H10N6/c1-2-11-4(7)9-3(6)10-5(11)8/h2H2,1H3,(H5,6,7,8,9,10)","pKaH1",10.54,25,"C=0.07","E3bg","Approximate","D38",,,"1,3,5-Triazine, 2,4-diamino-5-ethyl-5,6-dihydro-6-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1835","N=C(N)Nc1nc(N)nc(N)n1","InChI=1S/C4H8N8/c5-1(6)9-4-11-2(7)10-3(8)12-4/h(H8,5,6,7,8,9,10,11,12)","pKaH1",9.4,"not_stated","Insufficient details","O5, E","Uncertain","H51",,,"1,3,5-Triazine, 2,4-diamino-6-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1836","Cc1nc(N)nc(N)n1","InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)","pKaH1",4.6,25,"C=0.07","E3bg","Approximate","D38",,,"1,3,5-Triazine, 2,4-diamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1837","Nc1nc(N)nc(Nc2ccccc2)n1","InChI=1S/C9H10N6/c10-7-13-8(11)15-9(14-7)12-6-4-2-1-3-5-6/h1-5H,(H5,10,11,12,13,14,15)","pKaH1",4.65,25,"C=0.07","E3bg","Approximate","D38",,,"1,3,5-Triazine, 2,4-diamino-6-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1838","NC(=Nc1ccccc1)Nc1nc(N)nc(N)n1","InChI=1S/C10H12N8/c11-7(14-6-4-2-1-3-5-6)16-10-17-8(12)15-9(13)18-10/h1-5H,(H7,11,12,13,14,15,16,17,18)","pKaH1",8.2,"not_stated","Insufficient details","O5","Uncertain","H51",,,"1,3,5-Triazine, 2,4-diamino-6-phenylguanidino-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1839","Nc1nc(N)nc(N)n1","InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)","pKaH1",5,25,"C=0.07","E3bg","Approximate","D38",,,"1,3,5-Triazine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1839","Nc1nc(N)nc(N)n1","InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)","pKaH1",5.13,20,"C=0.007","E3bg","Approximate","A39",,,"1,3,5-Triazine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1839","Nc1nc(N)nc(N)n1","InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)","pKaH1",5,25,"C=0.07","E3bg","Uncertain","D35",,,"1,3,5-Triazine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1839","Nc1nc(N)nc(N)n1","InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)","pKaH1",5.1,25,"C=0.003","O5","Uncertain","D35",,,"1,3,5-Triazine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1839","Nc1nc(N)nc(N)n1","InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)","pKaH1",5,"not_stated","Insufficient details","O5","Uncertain","H51",,,"1,3,5-Triazine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1840","OCCN(CCO)c1nc(N(CCO)CCO)nc(N(CCO)CCO)n1","InChI=1S/C15H30N6O6/c22-7-1-19(2-8-23)13-16-14(20(3-9-24)4-10-25)18-15(17-13)21(5-11-26)6-12-27/h22-27H,1-12H2","pKaH1",4.7,25,"C=0.07","E3bg","Approximate","D38",,,"1,3,5-Triazine, 2,4,6-trisdi(2-hydroxy)ethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1841","COC(Nc1nc(NC(OC)OC)nc(NC(OC)OC)n1)OC","InChI=1S/C12H24N6O6/c1-19-10(20-2)16-7-13-8(17-11(21-3)22-4)15-9(14-7)18-12(23-5)24-6/h10-12H,1-6H3,(H3,13,14,15,16,17,18)","pKaH1",1.7,25,"C=0.07","E3bg","Uncertain","D35",,,"1,3,5-Triazine, 2,4,6-trisdi(methoxy)methylamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1841","COC(Nc1nc(NC(OC)OC)nc(NC(OC)OC)n1)OC","InChI=1S/C12H24N6O6/c1-19-10(20-2)16-7-13-8(17-11(21-3)22-4)15-9(14-7)18-12(23-5)24-6/h10-12H,1-6H3,(H3,13,14,15,16,17,18)","pKaH1",2.2,25,"C=0.003","O5","Uncertain","D35",,,"1,3,5-Triazine, 2,4,6-trisdi(methoxy)methylamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1842","CCNc1nc(NCC)nc(NCC)n1","InChI=1S/C9H18N6/c1-4-10-7-13-8(11-5-2)15-9(14-7)12-6-3/h4-6H2,1-3H3,(H3,10,11,12,13,14,15)","pKaH1",5.84,25,"C=0.07","E3bg","Approximate","D38",,,"1,3,5-Triazine, 2,4,6-trisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1843","N=C(N)Nc1nc(NC(=N)N)nc(NC(=N)N)n1","InChI=1S/C6H12N12/c7-1(8)13-4-16-5(14-2(9)10)18-6(17-4)15-3(11)12/h(H12,7,8,9,10,11,12,13,14,15,16,17,18)","pKaH1",10.3,"not_stated","Insufficient details","O5, E","Uncertain","H51",,,"1,3,5-Triazine, 2,4,6-trisguanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1843","N=C(N)Nc1nc(NC(=N)N)nc(NC(=N)N)n1","InChI=1S/C6H12N12/c7-1(8)13-4-16-5(14-2(9)10)18-6(17-4)15-3(11)12/h(H12,7,8,9,10,11,12,13,14,15,16,17,18)","pKaH2",7.6,"not_stated","Insufficient details","O5, E","Uncertain","H51",,,"1,3,5-Triazine, 2,4,6-trisguanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1843","N=C(N)Nc1nc(NC(=N)N)nc(NC(=N)N)n1","InChI=1S/C6H12N12/c7-1(8)13-4-16-5(14-2(9)10)18-6(17-4)15-3(11)12/h(H12,7,8,9,10,11,12,13,14,15,16,17,18)","pKaH3",4.6,"not_stated","Insufficient details","O5, E","Uncertain","H51",,,"1,3,5-Triazine, 2,4,6-trisguanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1844","OCCNc1nc(NCCO)nc(NCCO)n1","InChI=1S/C9H18N6O3/c16-4-1-10-7-13-8(11-2-5-17)15-9(14-7)12-3-6-18/h16-18H,1-6H2,(H3,10,11,12,13,14,15)","pKaH1",5.2,25,"C=0.07","E3bg","Approximate","D38",,,"1,3,5-Triazine, 2,4,6-tris(2-hydroxy)ethylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1845","OCNc1nc(NCO)nc(NCO)n1","InChI=1S/C6H12N6O3/c13-1-7-4-10-5(8-2-14)12-6(11-4)9-3-15/h13-15H,1-3H2,(H3,7,8,9,10,11,12)","pKaH1",4,25,"C=0.07","E3bg","Approximate","D38",,,"1,3,5-Triazine, 2,4,6-trishydroxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1845","OCNc1nc(NCO)nc(NCO)n1","InChI=1S/C6H12N6O3/c13-1-7-4-10-5(8-2-14)12-6(11-4)9-3-15/h13-15H,1-3H2,(H3,7,8,9,10,11,12)","pKaH1",4,25,"C=0.07","E3bg","Uncertain","D35",,,"1,3,5-Triazine, 2,4,6-trishydroxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1845","OCNc1nc(NCO)nc(NCO)n1","InChI=1S/C6H12N6O3/c13-1-7-4-10-5(8-2-14)12-6(11-4)9-3-15/h13-15H,1-3H2,(H3,7,8,9,10,11,12)","pKaH1",4.1,25,"C=0.003","O5","Uncertain","D35",,,"1,3,5-Triazine, 2,4,6-trishydroxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1846","OCCCNc1nc(NCCCO)nc(NCCCO)n1","InChI=1S/C12H24N6O3/c19-7-1-4-13-10-16-11(14-5-2-8-20)18-12(17-10)15-6-3-9-21/h19-21H,1-9H2,(H3,13,14,15,16,17,18)","pKaH1",5.48,25,"C=0.07","E3bg","Approximate","D38",,,"1,3,5-Triazine, 2,4,6-tris(3-hydroxy)propylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1847","COCNc1nc(NCOC)nc(NCOC)n1","InChI=1S/C9H18N6O3/c1-16-4-10-7-13-8(11-5-17-2)15-9(14-7)12-6-18-3/h4-6H2,1-3H3,(H3,10,11,12,13,14,15)","pKaH1",3.6,25,"C=0.07","E3bg","Uncertain","D35",,,"1,3,5-Triazine, 2,4,6-tris(methoxy)methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1847","COCNc1nc(NCOC)nc(NCOC)n1","InChI=1S/C9H18N6O3/c1-16-4-10-7-13-8(11-5-17-2)15-9(14-7)12-6-18-3/h4-6H2,1-3H3,(H3,10,11,12,13,14,15)","pKaH1",3.6,25,"C=0.003","O5","Uncertain","D35",,,"1,3,5-Triazine, 2,4,6-tris(methoxy)methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1848","c1c[nH]nn1","InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)","pKaH1",1.17,20,"C=0.1","E3bg","Uncertain","A49",,,"1,2,3-Triazole","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1848","c1c[nH]nn1","InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)","pKa1",9.51,20,"C=0.1","E3bg","Approximate","A49",,,"1,2,3-Triazole","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1849","Cn1ccnn1","InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3","pKaH1",1.25,20,"C=0.1","E3bg","Approximate","A49",,,"1,2,3-Triazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1850","Cn1nccn1","InChI=1S/C3H5N3/c1-6-4-2-3-5-6/h2-3H,1H3","pKaH1","<1",20,"C=0.1","E3bg","Uncertain","A49",,,"1,2,3-Triazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1851","c1nc[nH]n1","InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)","pKaH1",2.3,25,,"Kin.","Uncertain","D22",,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1852","CCc1n[nH]c(CC)n1","InChI=1S/C6H11N3/c1-3-5-7-6(4-2)9-8-5/h3-4H2,1-2H3,(H,7,8,9)","pKaH1",3.75,25,,"Kin.","Uncertain","D22",,,"1,2,4-Triazole, 3,5-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1853","Cc1n[nH]c(C)n1","InChI=1S/C4H7N3/c1-3-5-4(2)7-6-3/h1-2H3,(H,5,6,7)","pKaH1",3.79,25,,"Kin.","Uncertain","D22",,,"1,2,4-Triazole, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1855","O=[N+]([O-])Nc1nnc[nH]1","InChI=1S/C2H3N5O2/c8-7(9)6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)","pKaH1",-2.5,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","B83",,,"1,3,4-Thiazole, 2-nitramino-","['manual_no_smiles']",1,,"perrin",,"AH",,"H2SO4" +"perrin1856","c1nncnn1","InChI=1S/C2H2N4/c1-3-5-2-6-4-1/h1-2H","pKaH1","<0","not_stated","C=10-4","O","Uncertain","M30",,,"1,2,4,5-Tetrazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1857","CCC1=NNC(CC)=NN1","InChI=1S/C6H12N4/c1-3-5-7-9-6(4-2)10-8-5/h3-4H2,1-2H3,(H,7,8)(H,9,10)","pKaH1",4.23,25,,"Solubility","Uncertain","D22",,,"1,2,4,5-Tetrazine, 3,6-diethyl-1,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1858","C1=NNC=NN1","InChI=1S/C2H4N4/c1-3-5-2-6-4-1/h1-2H,(H,3,4)(H,5,6)","pKaH1",2.25,25,,"Kin.","Uncertain","D22",,,"1,2,4,5-Tetrazine, 1,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1859","CC1=NNC(C)=NN1","InChI=1S/C4H8N4/c1-3-5-7-4(2)8-6-3/h1-2H3,(H,5,6)(H,7,8)","pKaH1",4.15,25,,"Solubility","Uncertain","D22",,,"1,2,4,5-Tetrazine, 1,4-dihydro-3,6-dimethyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1860","Nc1nnn[nH]1","InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)","pKaH1",1.76,20,"C=0.013","E3bg","Uncertain","A39",,,"tetrazole, 5-amino-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin1860","Nc1nnn[nH]1","InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)","pKa1",6.07,20,"C=0.013","E3bg","Approximate","A39",,,"tetrazole, 5-amino-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1860","Nc1nnn[nH]1","InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)","pKaH1",1.82,25,"Estimated from results in glacial acetic acid","E3bg","Uncertain","R27",,,"tetrazole, 5-amino-","['manual_inconsistent']",1,,"perrin",,"AH","25+2", +"perrin1860","Nc1nnn[nH]1","InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)","pKa1",6,"not_stated","Estimated from results in glacial acetic acid","E3bg","Uncertain","L46",,,"tetrazole, 5-amino-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin1861","Nc1nnnn1Cc1ccccc1","InChI=1S/C8H9N5/c9-8-10-11-12-13(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,12)","pKaH1",1.44,25,"Estimated from results in glacial acetic acid","E3bg","Uncertain","R27",,,"tetrazole, 5-amino-1-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+2", +"perrin1862","Nc1nnnn1-c1cccc(Cl)c1","InChI=1S/C7H6ClN5/c8-5-2-1-3-6(4-5)13-7(9)10-11-12-13/h1-4H,(H2,9,10,12)","pKaH1",0.7,25,"Estimated from results in glacial acetic acid","E3bg","Uncertain","R27",,,"tetrazole, 5-amino-1-(m-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+2", +"perrin1863","Nc1nnnn1-c1ccc(Cl)cc1","InChI=1S/C7H6ClN5/c8-5-1-3-6(4-2-5)13-7(9)10-11-12-13/h1-4H,(H2,9,10,12)","pKaH1",0.78,25,"Estimated from results in glacial acetic acid","E3bg","Uncertain","R27",,,"tetrazole, 5-amino-1-(p-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+2", +"perrin1864","CC(C)n1nnnc1N","InChI=1S/C4H9N5/c1-3(2)9-4(5)6-7-8-9/h3H,1-2H3,(H2,5,6,8)","pKaH1",1.91,25,"Estimated from results in glacial acetic acid","E3bg","Uncertain","R27",,,"tetrazole, 5-amino-1-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+2", +"perrin1865","Cn1nnnc1N","InChI=1S/C2H5N5/c1-7-2(3)4-5-6-7/h1H3,(H2,3,4,6)","pKaH1",1.82,25,"Estimated from results in glacial acetic acid","E3bg","Uncertain","R27",,,"tetrazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+2", +"perrin1866","Nc1nnnn1-c1cccc([N+](=O)[O-])c1","InChI=1S/C7H6N6O2/c8-7-9-10-11-12(7)5-2-1-3-6(4-5)13(14)15/h1-4H,(H2,8,9,11)","pKaH1",0.47,25,"Estimated from results in glacial acetic acid","E3bg","Uncertain","R27",,,"tetrazole, 5-amino-1-(m-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+2", +"perrin1867","Nc1nnnn1-c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H6N6O2/c8-7-9-10-11-12(7)5-1-3-6(4-2-5)13(14)15/h1-4H,(H2,8,9,11)","pKaH1",0.34,25,"Estimated from results in glacial acetic acid","E3bg","Uncertain","R27",,,"tetrazole, 5-amino-1-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+2", +"perrin1868","Nn1nnnc1-c1ccccc1","InChI=1S/C7H7N5/c8-12-7(9-10-11-12)6-4-2-1-3-5-6/h1-5H,8H2","pKaH1",-0.62,25,"Estimated from results in glacial acetic acid","E3bg","Uncertain","R27",,,"tetrazole, 1-amino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+2", +"perrin1868a","Nc1nnnn1-c1ccccc1","InChI=1S/C7H7N5/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H,(H2,8,9,11)","pKaH1",1.12,25,"Estimated from results in glacial acetic acid","E3bg","Uncertain","R27",,,"tetrazole, 5-amino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+2", +"perrin1869","CCCn1nnnc1N","InChI=1S/C4H9N5/c1-2-3-9-4(5)6-7-8-9/h2-3H2,1H3,(H2,5,6,8)","pKaH1",1.8,25,"Estimated from results in glacial acetic acid","E3bg","Uncertain","R27",,,"tetrazole, 5-amino-1-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+2", +"perrin1870","Cc1ccccc1-n1nnnc1N","InChI=1S/C8H9N5/c1-6-4-2-3-5-7(6)13-8(9)10-11-12-13/h2-5H,1H3,(H2,9,10,12)","pKaH1",1.23,25,"Estimated from results in glacial acetic acid","E3bg","Uncertain","R27",,,"tetrazole, 5-amino-1-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+2", +"perrin1871","Cc1cccc(-n2nnnc2N)c1","InChI=1S/C8H9N5/c1-6-3-2-4-7(5-6)13-8(9)10-11-12-13/h2-5H,1H3,(H2,9,10,12)","pKaH1",1.08,25,"Estimated from results in glacial acetic acid","E3bg","Uncertain","R27",,,"tetrazole, 5-amino-1-(m-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+2", +"perrin1872","N=C(N)Nc1nnn[nH]1","InChI=1S/C2H5N7/c3-1(4)5-2-6-8-9-7-2/h(H5,3,4,5,6,7,8,9)","pKaH1",3.26,25,"Estimated from results in glacial acetic acid","E3bg","Uncertain","R27",,,"tetrazole, 5-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+2", +"perrin1873","c1ccc2[nH]ccc2c1","InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H","pKaH1",-2.4,25,"In aq. H2SO4 solutions","O6","Uncertain","B61",,,"Indole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin1874","Nc1cc2ccccc2[nH]1","InChI=1S/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2","pKaH1",8.15,"not_stated","As hydrochloride, substance is probably 2-iminoindolenine","E3b","Uncertain","K8",,,"indole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1875","NCCc1c[nH]c2ccccc12","InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2","pKaH2",10.2,"not_stated","C=0.02, as hydrochloride","E3b","Uncertain","V4",,,"indole, 3-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1876","NCCc1c[nH]c2ccc(O)cc12","InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2","pKaH2",4.9,,"C=0.01, as sulphate","E3bg","Uncertain","R4",,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1876","NCCc1c[nH]c2ccc(O)cc12","InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2","pKaH1",9.8,,"C=0.01, as sulphate","E3bg","Uncertain","R4",,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1876","NCCc1c[nH]c2ccc(O)cc12","InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2","pKaH2",4.9,26,"C=0.02, as hydrochloride","E3b","Uncertain","V4",,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1876","NCCc1c[nH]c2ccc(O)cc12","InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2","pKaH1",10,26,"C=0.02, as hydrochloride","E3b","Uncertain","V4",,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1876","NCCc1c[nH]c2ccc(O)cc12","InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2","pKa1",11.1,26,"C=0.02, as hydrochloride","E3b","Uncertain","V4",,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","26 (assumed)", +"perrin1877","Cn1c(N)cc2ccccc21","InChI=1S/C9H10N2/c1-11-8-5-3-2-4-7(8)6-9(11)10/h2-6H,10H2,1H3","pKaH1",9.6,"not_stated","As hydrochloride","E3b","Uncertain","K8",,,"indole, 2-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1878","COc1ccc2[nH]cc(CC(C)N)c2c1","InChI=1S/C12H16N2O/c1-8(13)5-9-7-14-12-4-3-10(15-2)6-11(9)12/h3-4,6-8,14H,5,13H2,1-2H3","pKaH2",10.3,"not_stated","C=0.02, as hydrochloride","E3b","Uncertain","V4",,,"indole, 3-(2-aminopropyl)-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1879","CN1C(=N)C(C)(C)c2ccccc21","InChI=1S/C11H14N2/c1-11(2)8-6-4-5-7-9(8)13(3)10(11)12/h4-7,12H,1-3H3","pKaH1",9.25,"not_stated","As hydrochloride","E3b","Uncertain","K8",,,"indole, 2,3-dihydro-2-imino-1,3,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1880","Cc1cc2ccccc2n1C","InChI=1S/C10H11N/c1-8-7-9-5-3-4-6-10(9)11(8)2/h3-7H,1-2H3","pKaH1",0.34,25,"In aq. H2SO4 solutions","O6","Uncertain","B61",,,"indole, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin1881","Cc1[nH]c2ccccc2c1C","InChI=1S/C10H11N/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6,11H,1-2H3","pKaH1",-1.1,25,"In aq. H2SO4 solutions","O6","Uncertain","B61",,,"indole, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin1883","CCCN(CCC)CCc1c[nH]c2ccccc12","InChI=1S/C16H24N2/c1-3-10-18(11-4-2)12-9-14-13-17-16-8-6-5-7-15(14)16/h5-8,13,17H,3-4,9-12H2,1-2H3","pKaH2",8.6,"not_stated","C=0.02, as hydrochloride","E3b","Uncertain","V4",,,"indole, 3-(2-dipropylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1884","Cn1ccc2ccccc21","InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3","pKaH1",-1.8,25,"In aq. H2SO4 solutions","O6","Uncertain","B61",,,"indole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin1885","Cc1cc2ccccc2[nH]1","InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3","pKaH1",-0.1,25,"In aq. H2SO4 solutions","O6","Uncertain","B61",,,"indole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin1886","Cc1c[nH]c2ccccc12","InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3","pKaH1",-3.35,25,"In aq. H2SO4 solutions","O6","Uncertain","B61",,,"indole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin1887","c1ccc2cnccc2c1","InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H","pKaH1",5.42,20,"C=0.002, buffer concn. 0.01M","O5","Approximate","A50",," Other measurements: G33, K47","Isoquinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1887","c1ccc2cnccc2c1","InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H","pKaH1",5.38,20,"C=0.003","E3bg","Approximate","O7",," Other measurements: G33, K47","Isoquinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1887","c1ccc2cnccc2c1","InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H","pKaH1",5.36,"not_stated","C=0.002, as hydrochloride","E","Uncertain","K3",," Other measurements: G33, K47","Isoquinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1888","Nc1nccc2ccccc12","InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)","pKaH1",7.59,20,"C=0.006","E3bg","Approximate","A39",,,"isoquinoline, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1888","Nc1nccc2ccccc12","InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)","pKaH1",8.16,5.4,"C=0.01","E3bg","Approximate","E23","Thermodynamic quantities are derived from the results",,"isoquinoline, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1888","Nc1nccc2ccccc12","InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)","pKaH1",7.37,35,"C=0.01","E3bg","Approximate","E23","Thermodynamic quantities are derived from the results",,"isoquinoline, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1889","Nc1cc2ccccc2cn1","InChI=1S/C9H8N2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H2,10,11)","pKaH1",5.23,5.4,"C=0.01","E3bg","Approximate","E23","Thermodynamic quantities are derived from the results",,"isoquinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1889","Nc1cc2ccccc2cn1","InChI=1S/C9H8N2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H2,10,11)","pKaH1",4.85,35,"C=0.01","E3bg","Approximate","E23","Thermodynamic quantities are derived from the results",,"isoquinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1889","Nc1cc2ccccc2cn1","InChI=1S/C9H8N2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H2,10,11)","pKaH1",5.03,20,"C=0.002","E3bg","Approximate","O7",,,"isoquinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1890","Nc1cncc2ccccc12","InChI=1S/C9H8N2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H,10H2","pKaH1",6.26,20,"C=0.0025","E3bg","Approximate","O7",,,"isoquinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1891","Nc1cccc2cnccc12","InChI=1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2","pKaH1",5.57,20,"C=0.0025","E3bg","Approximate","O7",,,"isoquinoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1892","Nc1ccc2cnccc2c1","InChI=1S/C9H8N2/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-6H,10H2","pKaH1",7.16,20,"C=0.001","E3bg","Approximate","O7",,,"isoquinoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1893","Nc1ccc2ccncc2c1","InChI=1S/C9H8N2/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-6H,10H2","pKaH1",6.19,20,"C=0.001","E3bg","Approximate","O7",,,"isoquinoline, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1894","Nc1cccc2ccncc12","InChI=1S/C9H8N2/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-6H,10H2","pKaH1",6.04,20,"C=0.0025","E3bg","Approximate","O7",,,"isoquinoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1895","Brc1cncc2ccccc12","InChI=1S/C9H6BrN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H","pKaH1",3.31,25,"In chloroacetate buffers","O5","Approximate","B144",,,"isoquinoline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1896","Cn1ccc2ccccc2c1=O","InChI=1S/C10H9NO/c1-11-7-6-8-4-2-3-5-9(8)10(11)12/h2-7H,1H3","pKaH1",-1.8,20,"C=10-4, in aq. H2SO4 solutions","O6","Uncertain","A50",,,"isoquinoline, 1,2-dihydro-2-methyl-1-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1897","Cn1ccc2cc(=O)ccc-2c1","InChI=1S/C10H9NO/c1-11-5-4-8-6-10(12)3-2-9(8)7-11/h2-7H,1H3","pKaH1",5.99,20,"C=0.01","E3bg","Approximate","M29",,,"isoquinoline, 2,6-dihydro-2-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1898","Cn1ccc2cccc(=O)c-2c1","InChI=1S/C10H9NO/c1-11-6-5-8-3-2-4-10(12)9(8)7-11/h2-7H,1H3","pKaH1",5.78,20,"C=0.01","E3bg","Approximate","M29",,,"isoquinoline, 2,8-dihydro-2-methyl-8-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1899","Oc1nccc2ccccc12","InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)","pKaH1",-1.2,20,"C=2x10-4, in aq. H2SO4 solutions","O6","Uncertain","A50",,,"isoquinoline, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1900","Oc1cc2ccccc2cn1","InChI=1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)","pKaH1",2.18,"not_stated","c not stated","E3bg","Approximate","B35",,,"isoquinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1900","Oc1cc2ccccc2cn1","InChI=1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)","pKa1",9.62,"not_stated","c not stated","E3bg","Approximate","B35",,,"isoquinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1901","Oc1cncc2ccccc12","InChI=1S/C9H7NO/c11-9-6-10-5-7-3-1-2-4-8(7)9/h1-6,11H","pKaH1",4.7,25,"In acetate buffers","O5","Approximate","B144",,,"isoquinoline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1901","Oc1cncc2ccccc12","InChI=1S/C9H7NO/c11-9-6-10-5-7-3-1-2-4-8(7)9/h1-6,11H","pKaH1",4.78,20,"C=0.004","E3bg","Approximate","M29",,,"isoquinoline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1901","Oc1cncc2ccccc12","InChI=1S/C9H7NO/c11-9-6-10-5-7-3-1-2-4-8(7)9/h1-6,11H","pKa1",8.7,20,"C=0.004","E3bg","Approximate","M29",,,"isoquinoline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1902","Oc1cccc2cnccc12","InChI=1S/C9H7NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-6,11H","pKaH1",5.38,20,"C=0.004","E3bg","Approximate","M199",,,"isoquinoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1902","Oc1cccc2cnccc12","InChI=1S/C9H7NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-6,11H","pKa1",8.47,20,"C=0.004","E3bg","Approximate","M199",,,"isoquinoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1903","Oc1ccc2cnccc2c1","InChI=1S/C9H7NO/c11-9-2-1-8-6-10-4-3-7(8)5-9/h1-6,11H","pKaH1",5.83,20,"C=0.004","E3bg","Approximate","M29",,,"isoquinoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1903","Oc1ccc2cnccc2c1","InChI=1S/C9H7NO/c11-9-2-1-8-6-10-4-3-7(8)5-9/h1-6,11H","pKa1",9.17,20,"C=0.004","E3bg","Approximate","M29",,,"isoquinoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1904","Oc1ccc2ccncc2c1","InChI=1S/C9H7NO/c11-9-2-1-7-3-4-10-6-8(7)5-9/h1-6,11H","pKaH1",5.68,20,"C=0.004","E3bg","Approximate","M29",,,"isoquinoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1904","Oc1ccc2ccncc2c1","InChI=1S/C9H7NO/c11-9-2-1-7-3-4-10-6-8(7)5-9/h1-6,11H","pKa1",8.9,20,"C=0.004","E3bg","Approximate","M29",,,"isoquinoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1905","Oc1cccc2ccncc12","InChI=1S/C9H7NO/c11-9-3-1-2-7-4-5-10-6-8(7)9/h1-6,11H","pKaH1",5.64,20,"C=0.004","E3bg","Approximate","M29",,,"isoquinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1905","Oc1cccc2ccncc12","InChI=1S/C9H7NO/c11-9-3-1-2-7-4-5-10-6-8(7)9/h1-6,11H","pKa1",8.42,20,"C=0.004","E3bg","Approximate","M29",,,"isoquinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1906","Sc1nccc2ccccc12","InChI=1S/C9H7NS/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)","pKaH1",-1.9,20,"C=2.5x10-5, in aq. H2SO4 solutions","O6","Uncertain","A28",,,"isoquinoline, 1-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1906","Sc1nccc2ccccc12","InChI=1S/C9H7NS/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)","pKa1",10.86,20,"C=2.5x10-5","O5","Approximate","A28",,,"isoquinoline, 1-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1907","Sc1cc2ccccc2cn1","InChI=1S/C9H7NS/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)","pKaH1",0.39,20,"C=2.5x10-5, in aq. H2SO4 solutions","O6","Uncertain","A28",,,"isoquinoline, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1907","Sc1cc2ccccc2cn1","InChI=1S/C9H7NS/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)","pKa1",8.62,20,"C=2.5x10-5","O5","Approximate","A28",,,"isoquinoline, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1908","CN1C=Cc2ccccc2C1S","InChI=1S/C10H11NS/c1-11-7-6-8-4-2-3-5-9(8)10(11)12/h2-7,10,12H,1H3","pKaH1",-2.13,20,"C=2.5x10-5, in aq. H2SO4 solutions","O6","Uncertain","A28",,,"isoquinoline, 1-mercapto-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1909","COc1nccc2ccccc12","InChI=1S/C10H9NO/c1-12-10-9-5-3-2-4-8(9)6-7-11-10/h2-7H,1H3","pKaH1",3.01,20,"C=10-4; buffer concn. 0.01M","O5","Approximate","A50",,,"isoquinoline, 1-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1910","Cc1cc2ccccc2cn1","InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3","pKaH1",5.64,25,"Quoted without details",,,"H42",,,"isoquinoline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1911","CSc1nccc2ccccc12","InChI=1S/C10H9NS/c1-12-10-9-5-3-2-4-8(9)6-7-11-10/h2-7H,1H3","pKaH1",3.89,20,"C=2.5x10-5","O5","Approximate","A28",,,"isoquinoline, 1-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1912","CSc1cc2ccccc2cn1","InChI=1S/C10H9NS/c1-12-10-6-8-4-2-3-5-9(8)7-11-10/h2-7H,1H3","pKaH1",3.37,20,"C=2.5x10-5","O5","Approximate","A28",,,"isoquinoline, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1913","O=[N+]([O-])c1cncc2ccccc12","InChI=1S/C9H6N2O2/c12-11(13)9-6-10-5-7-3-1-2-4-8(7)9/h1-6H","pKaH1",1.35,25,"In aq. H2SO4 solutions","O6","Approximate","B144",,,"isoquinoline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"H2SO4" +"perrin1914","O=[N+]([O-])c1cccc2cnccc12","InChI=1S/C9H6N2O2/c12-11(13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H","pKaH1",3.49,20,,"O5","Approximate","A72",,,"isoquinoline, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1915","O=[N+]([O-])c1ccc2cnccc2c1","InChI=1S/C9H6N2O2/c12-11(13)9-2-1-8-6-10-4-3-7(8)5-9/h1-6H","pKaH1",3.43,20,,"O5","Approximate","A72",,,"isoquinoline, 6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1916","O=[N+]([O-])c1ccc2ccncc2c1","InChI=1S/C9H6N2O2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h1-6H","pKaH1",3.57,20,,"O5","Approximate","A72",,,"isoquinoline, 7-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1917","O=[N+]([O-])c1cccc2ccncc12","InChI=1S/C9H6N2O2/c12-11(13)9-3-1-2-7-4-5-10-6-8(7)9/h1-6H","pKaH1",3.55,20,,"O5","Approximate","A72",,,"isoquinoline, 8-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1918","c1ccc2c(c1)CCNC2","InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2","pKaH1",9.41,"not_stated","C=0.002, as hydrochloride","E","Uncertain","K3",,,"isoquinoline, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1919","CN1CC(=O)c2ccccc2C1","InChI=1S/C10H11NO/c1-11-6-8-4-2-3-5-9(8)10(12)7-11/h2-5H,6-7H2,1H3","pKaH1",4.9,20,"C=0.01","E3bg","Approximate","M29",,,"2-Methyl-4-isoquinolone","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1922","[O-][n+]1ccc2ccccc2c1","InChI=1S/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H","pKaH1",1.01,24,"C=5x10-5, in aq. H2SO4 solutions","O6","Approximate","J3",,,"Isoquinoline-2-oxide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1","H2SO4" +"perrin1923","c1ccc2ncccc2c1","InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H","pKaH1",4.9,20,"C=0.017","E3bg","Approximate","A39",," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. + - Other measurements: G33, H3","Quinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1923","c1ccc2ncccc2c1","InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H","pKaH1",4.89,20,"C=2x10-4; buffer concentration 0.01M","O5","Approximate","A50",," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. + - Other measurements: G33, H3","Quinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1923","c1ccc2ncccc2c1","InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H","pKaH1",4.81,25,"I=0.18","O5","Approximate","B2",," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. + - Other measurements: G33, H3","Quinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1923","c1ccc2ncccc2c1","InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H","pKaH1",4.96,20,"Acetate buffers","O5","Approximate","R15",," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. + - Other measurements: G33, H3","Quinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1923","c1ccc2ncccc2c1","InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H","pKaH1",4.89,"not_stated","C=0.002, as hydrochloride","E","Uncertain","K3",," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. + - Other measurements: G33, H3","Quinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1923","c1ccc2ncccc2c1","InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H","pKaH1",4.8,25,"From hydrolysis of perchlorate, quinhydrone electrode","E3a","Uncertain","F11",," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. + - Other measurements: G33, H3","Quinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1923","c1ccc2ncccc2c1","InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H","pKaH1",4.95,25,"""Mixed"" constant, ionic strength unknown","O5","Uncertain","M46",," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. + - Other measurements: G33, H3","Quinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1923","c1ccc2ncccc2c1","InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H","pKaH1",4.93,25,"From hydrolysis of hydrochloride, ""mixed"" constant","E3ag","Uncertain","M46",," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. + - Other measurements: G33, H3","Quinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1923","c1ccc2ncccc2c1","InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H","pKaH1",3.97,55,"Rate of inversion of sucrose","Cat.","Uncertain","A73",," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. + - Other measurements: G33, H3","Quinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1925","Nc1ccc2ccccc2n1","InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)","pKaH1",7.3,20,"C=0.017","E3bg","Approximate","A39",,,"quinoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1925","Nc1ccc2ccccc2n1","InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)","pKaH1",7.78,5.4,"C=0.01","E3bg","Approximate","E23","Thermodynamic quantities are derived from the results",,"quinoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1925","Nc1ccc2ccccc2n1","InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)","pKaH1",7.04,35,"C=0.01","E3bg","Approximate","E23","Thermodynamic quantities are derived from the results",,"quinoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1926","Nc1cnc2ccccc2c1","InChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2","pKaH1",4.91,20,"C=0.017","E3bg","Approximate","A39",," Other measurements: G33","quinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1926","Nc1cnc2ccccc2c1","InChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2","pKaH1",5.13,5.4,"C=0.01","E3bg","Approximate","E23","Thermodynamic quantities are derived from the results"," Other measurements: G33","quinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1926","Nc1cnc2ccccc2c1","InChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2","pKaH1",4.73,35,"C=0.01","E3bg","Approximate","E23","Thermodynamic quantities are derived from the results"," Other measurements: G33","quinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1926","Nc1cnc2ccccc2c1","InChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2","pKaH1",4.94,20,"C=0.002","E3bg","Approximate","A57",," Other measurements: G33","quinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1927","Nc1ccnc2ccccc12","InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11)","pKaH1",9.13,20,"C=0.017","E3bg","Approximate","A39",,,"quinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1927","Nc1ccnc2ccccc12","InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11)","pKaH1",9.58,5.4,"C=0.01","E3bg","Approximate","E23",,,"quinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1927","Nc1ccnc2ccccc12","InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11)","pKaH1",8.68,35,"C=0.01","E3bg","Approximate","E23",,,"quinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1927","Nc1ccnc2ccccc12","InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11)","pKaH1",9.17,20,"C=0.002","O",,"H50",,,"quinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1927","Nc1ccnc2ccccc12","InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11)","pKaH2",-7.11,20,"C=0.002","O",,"H50",,,"quinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1928","Nc1cccc2ncccc12","InChI=1S/C9H8N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,10H2","pKaH1",5.42,20,"C=0.017","E3bg","Approximate","A39",,,"quinoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1928","Nc1cccc2ncccc12","InChI=1S/C9H8N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,10H2","pKaH1",5.69,5.4,"C=0.01","E3bg","Approximate","E23","Thermodynamic quantities are derived from the results",,"quinoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1928","Nc1cccc2ncccc12","InChI=1S/C9H8N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,10H2","pKaH1",5.27,35,"C=0.01","E3bg","Approximate","E23","Thermodynamic quantities are derived from the results",,"quinoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1928","Nc1cccc2ncccc12","InChI=1S/C9H8N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,10H2","pKaH2",0.97,"not_stated","In aq. HCl solutions, values range from 0.6 to 1.5","O5","Approximate","H41",,,"quinoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HCl" +"perrin1929","Nc1ccc2ncccc2c1","InChI=1S/C9H8N2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,10H2","pKaH1",5.59,20,"C=0.017","E3bg","Approximate","A39",,,"quinoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1929","Nc1ccc2ncccc2c1","InChI=1S/C9H8N2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,10H2","pKaH1",5.91,5.4,"C=0.01","E3bg","Approximate","E23","Thermodynamic quantities are derived from the results",,"quinoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1929","Nc1ccc2ncccc2c1","InChI=1S/C9H8N2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,10H2","pKaH1",5.45,35,"C=0.01","E3bg","Approximate","E23","Thermodynamic quantities are derived from the results",,"quinoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1929","Nc1ccc2ncccc2c1","InChI=1S/C9H8N2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,10H2","pKaH2",1.63,"not_stated","In aq. HCl solutions, values range from 1.2 to 2.1","O5","Approximate","H41",,,"quinoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HCl" +"perrin1930","Nc1ccc2cccnc2c1","InChI=1S/C9H8N2/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H,10H2","pKaH1",6.61,20,"C=0.017","E3bg","Approximate","A39",,,"quinoline, 7-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1931","Nc1cccc2cccnc12","InChI=1S/C9H8N2/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,10H2","pKaH1",3.95,20,"C=0.017","E3bg","Approximate","A39",,,"quinoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1931","Nc1cccc2cccnc12","InChI=1S/C9H8N2/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,10H2","pKaH1",4.21,5.4,"C=0.01","E3bg","Approximate","E23","Thermodynamic quantities are derived from the results",,"quinoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1931","Nc1cccc2cccnc12","InChI=1S/C9H8N2/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,10H2","pKaH1",3.83,35,"C=0.01","E3bg","Approximate","E23","Thermodynamic quantities are derived from the results",,"quinoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1931a","Nc1ccc(C=Cc2cc(N)c3ccccc3n2)cc1","InChI=1S/C17H15N3/c18-13-8-5-12(6-9-13)7-10-14-11-16(19)15-3-1-2-4-17(15)20-14/h1-11H,18H2,(H2,19,20)","pKaH1","~9.5",20,"No details",,"Uncertain","A53a",,,"quinoline, 4-amino-2-(p-aminostyryl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1932","Nc1ccnc2cc(Cl)ccc12","InChI=1S/C9H7ClN2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,(H2,11,12)","pKaH1",8.23,30,"I=0.1(NaCl)","O5","Approximate","I5",,,"quinoline, 4-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1932a","CCOc1ccc2nc(C=CC=Cc3ccccc3)cc(N)c2c1","InChI=1S/C21H20N2O/c1-2-24-18-12-13-21-19(15-18)20(22)14-17(23-21)11-7-6-10-16-8-4-3-5-9-16/h3-15H,2H2,1H3,(H2,22,23)","pKaH1","~9.5",20,"No details",,"Uncertain","A53a",,,"quinoline, 4-amino-6-ethoxy-2-(δ-phenylbutadienyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1932b","CCOc1ccc2nc(C=Cc3ccccc3)cc(N)c2c1","InChI=1S/C19H18N2O/c1-2-22-16-10-11-19-17(13-16)18(20)12-15(21-19)9-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H2,20,21)","pKaH1","~9.5",20,"No details",,"Uncertain","A53a",,,"quinoline, 4-amino-6-ethoxy-2-styryl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1933","Nc1ccnc2c(O)cccc12","InChI=1S/C9H8N2O/c10-7-4-5-11-9-6(7)2-1-3-8(9)12/h1-5,12H,(H2,10,11)","pKaH1",6.91,20,,"No details","Uncertain","A44",,,"quinoline, 4-amino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1933","Nc1ccnc2c(O)cccc12","InChI=1S/C9H8N2O/c10-7-4-5-11-9-6(7)2-1-3-8(9)12/h1-5,12H,(H2,10,11)","pKa1",10.71,20,,"No details","Uncertain","A44",,,"quinoline, 4-amino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1934","Nc1ccc(O)c2ncccc12","InChI=1S/C9H8N2O/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H,10H2","pKaH1",5.67,20,,"No details","Uncertain","A44",,,"quinoline, 5-amino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1934","Nc1ccc(O)c2ncccc12","InChI=1S/C9H8N2O/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H,10H2","pKa1",11.24,20,,"No details","Uncertain","A44",,,"quinoline, 5-amino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1935","COc1ccc2nccc(N)c2c1","InChI=1S/C10H10N2O/c1-13-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-6H,1H3,(H2,11,12)","pKaH1",8.93,30,"I=0.1(NaCl)","O5","Approximate","I5",,,"quinoline, 4-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1936","COc1cc(N)c2ncccc2c1","InChI=1S/C10H10N2O/c1-13-8-5-7-3-2-4-12-10(7)9(11)6-8/h2-6H,11H2,1H3","pKaH1",3.38,70.1,"I=1.91(K2SO4), ""mixed"" constant","E3bg","Uncertain","E20",,,"quinoline, 8-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1937","Cc1cc(N)c2ccccc2n1","InChI=1S/C10H10N2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3,(H2,11,12)","pKaH1",9.42,20,"C=0.004","E3bg","Approximate","A39",,,"quinoline, 4-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1937a","Cc1cc(C)c2nc(C)cc(N)c2c1","InChI=1S/C12H14N2/c1-7-4-8(2)12-10(5-7)11(13)6-9(3)14-12/h4-6H,1-3H3,(H2,13,14)","pKaH1",10.4,20,"No details",,"Uncertain","A53a",,,"quinoline, 4-amino-2,6,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1939","Brc1ccc2ccccc2n1","InChI=1S/C9H6BrN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","pKaH1",1.05,25,"Corrected from results in 10% ethanol","O5","Uncertain","K43",,,"quinoline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"10% ethanol" +"perrin1940","Brc1cnc2ccccc2c1","InChI=1S/C9H6BrN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H","pKaH1",2.69,25,"Chloroacetate buffers","O5","Approximate","B144",,,"quinoline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1940","Brc1cnc2ccccc2c1","InChI=1S/C9H6BrN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H","pKaH1",2.75,25,"Corrected from results in 10% ethanol","O5","Uncertain","K43",,,"quinoline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin1941","Brc1cccc2ncccc12","InChI=1S/C9H6BrN/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H","pKaH1",3.62,25,"Corrected from results in 10% ethanol","O5","Uncertain","K37",,,"quinoline, 5-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"10% ethanol" +"perrin1942","Brc1ccc2ncccc2c1","InChI=1S/C9H6BrN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H","pKaH1",3.91,25,"Corrected from results in 10% ethanol","O5","Uncertain","K37",,,"quinoline, 6-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin1943","Brc1ccc2cccnc2c1","InChI=1S/C9H6BrN/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H","pKaH1",3.87,25,"Corrected from results in 10% ethanol","O5","Uncertain","K37",,,"quinoline, 7-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin1944","Brc1cccc2cccnc12","InChI=1S/C9H6BrN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H","pKaH1",3.13,25,"Corrected from results in 10% ethanol","O5","Uncertain","K37",,,"quinoline, 8-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin1945","Clc1ccnc2ccc(Br)cc12","InChI=1S/C9H5BrClN/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H","pKaH1",2.83,25,"Corrected from I=0.18 and 8% ethanol","O5","Approximate","B2",,,"quinoline, 6-bromo-4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"8% ethanol" +"perrin1946","Clc1ccnc2cc(Br)ccc12","InChI=1S/C9H5BrClN/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H","pKaH1",2.83,25,"Corrected from I=0.18 and 8% ethanol","O5","Approximate","B3",,,"quinoline, 7-bromo-4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"8% ethanol" +"perrin1947","CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12","InChI=1S/C18H26BrN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)","pKaH1",10.15,30,"I=0.1(NaCl), extrapolation from aq. ethanol solutions","O5","Uncertain","I5",,,"quinoline, 7-bromo-4-(4-diethylamino-1-methyl)butylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1947","CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12","InChI=1S/C18H26BrN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)","pKaH2",8.12,30,"I=0.1(NaCl)","O5","Approximate","I5",,,"quinoline, 7-bromo-4-(4-diethylamino-1-methyl)butylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1948","O=S(=O)(O)c1cc(Br)c(O)c2ncccc12","InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa2",2.51,"not_stated","Visual comparisons","O5","Uncertain","F10",,,"quinoline, 7-bromo-8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin1948","O=S(=O)(O)c1cc(Br)c(O)c2ncccc12","InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa3",6.7,"not_stated","Visual comparisons","O5","Uncertain","F10",,,"quinoline, 7-bromo-8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1949","CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1","InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)","pKaH1",8.85,25,"C=0.001","E3dg","Uncertain","K58",," For pKs of carboxyquinolines in 50% methanol at 25 deg. C, see ref. E21","quinoline, 2-butoxy-4-(2-diethylaminoethylcarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1950","O=C(O)c1ccc2ccccc2n1","InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)","pKaH1",1.9,18,"In aq. HCl solutions, I=0.5(NaCl)","O6","Uncertain","H54",,,"quinoline, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","18+2","HCl" +"perrin1950","O=C(O)c1ccc2ccccc2n1","InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)","pKa1",4.98,25,"C=0.001, I=0.02","E3b","Approximate","H54",,,"quinoline, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1950","O=C(O)c1ccc2ccccc2n1","InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)","pKa1",4.87,20,"C=0.03, I=0.055","E3bg","Approximate","W18",,,"quinoline, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1950","O=C(O)c1ccc2ccccc2n1","InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)","pKaH1",0.1,25,"No details",,"Uncertain","L65",,,"quinoline, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1950","O=C(O)c1ccc2ccccc2n1","InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)","pKa1",4.97,25,"No details",,"Probably approximate","L65",,,"quinoline, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1951","O=C(O)c1ccc2ncccc2c1","InChI=1S/C10H7NO2/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,(H,12,13)","pKaH1",0.1,25,"No details",,"Uncertain","L65",,,"quinoline, 6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1951","O=C(O)c1ccc2ncccc2c1","InChI=1S/C10H7NO2/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,(H,12,13)","pKa1",4.82,25,"No details",,"Probably approximate","L65",,,"quinoline, 6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1952","O=C(O)c1cccc2cccnc12","InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)","pKaH1",2,18,"In aq. HCl solutions, I=0.5(NaCl)","O6","Uncertain","H54",,,"quinoline, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","18+2","HCl" +"perrin1952","O=C(O)c1cccc2cccnc12","InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)","pKa1",6.77,25,"C=0.001, I=0.02","E3b","Approximate","H54",,,"quinoline, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1952","O=C(O)c1cccc2cccnc12","InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)","pKaH1",1.82,25,"I=0.01 to 0.5","E1cg, R4","Approximate","L64",,,"quinoline, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1952","O=C(O)c1cccc2cccnc12","InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)","pKaH1",1.82,25,"I=0.01 to 0.5",,,"L62",,,"quinoline, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1952","O=C(O)c1cccc2cccnc12","InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)","pKa1",6.87,25,"I=0.01 to 0.5",,,"L62",,,"quinoline, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1953","O=C(O)c1ccc(O)c2ncccc12","InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)","pKaH1",4,20,"pk1 and pk2 estimated from results for 50% ethanol solutions",,"Uncertain","A44",,,"quinoline, 5-carboxy-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"ethanol" +"perrin1953","O=C(O)c1ccc(O)c2ncccc12","InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)","pKa1",4.8,20,"pk1 and pk2 estimated from results for 50% ethanol solutions",,"Uncertain","A44",,,"quinoline, 5-carboxy-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"ethanol" +"perrin1953","O=C(O)c1ccc(O)c2ncccc12","InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)","pKa2",9.32,20,"pk1 and pk2 estimated from results for 50% ethanol solutions",,"Uncertain","A44",,,"quinoline, 5-carboxy-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"ethanol" +"perrin1954","Clc1cnc2ccccc2c1","InChI=1S/C9H6ClN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H","pKaH1",2.63,25,"Corrected from results in 10% ethanol","O5","Uncertain","K42",,,"quinoline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin1955","Clc1ccnc2ccccc12","InChI=1S/C9H6ClN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","pKaH1",3.72,25,"Corrected from I=0.18 and 8% ethanol","O5","Approximate","B2",,,"quinoline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"8% ethanol" +"perrin1955","Clc1ccnc2ccccc12","InChI=1S/C9H6ClN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","pKaH1",3.68,25,"Corrected from results in 10% ethanol","O5","Uncertain","K42",,,"quinoline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin1956","Clc1cccc2ncccc12","InChI=1S/C9H6ClN/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H","pKaH1",3.65,25,"Corrected from results in 10% ethanol","O5","Uncertain","K42",,,"quinoline, 5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin1957","Clc1ccc2ncccc2c1","InChI=1S/C9H6ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H","pKaH1",3.99,25,"Corrected from results in 10% ethanol","O5","Uncertain","M46",,,"quinoline, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin1957","Clc1ccc2ncccc2c1","InChI=1S/C9H6ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H","pKaH1",4.1,25,"From hydrolysis of hydrochloride, corrected from results in 10% ethanol","E3ag","Uncertain","M46",,,"quinoline, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1957","Clc1ccc2ncccc2c1","InChI=1S/C9H6ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H","pKaH1",3.27,25,"Corrected from results in 10% ethanol","O5","Uncertain","K42",,,"quinoline, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin1958","Clc1ccc2cccnc2c1","InChI=1S/C9H6ClN/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H","pKaH1",3.85,25,"Corrected from results in 10% ethanol","O5","Uncertain","K42",,,"quinoline, 7-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin1959","Clc1cccc2cccnc12","InChI=1S/C9H6ClN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H","pKaH1",3.12,25,"Corrected from results in 10% ethanol","O5","Uncertain","K42",,,"quinoline, 8-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin1960","CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12","InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)","pKaH1",10.16,30,"I=0.1(NaCl), extrapolation from aq. ethanol solutions","O5","Uncertain","I5",,,"quinoline, 7-chloro-4-(4-diethylamino-1-methyl)butylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1960","CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12","InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)","pKaH2",8.08,30,"I=0.1(NaCl)","O5","Approximate","I5",,,"quinoline, 7-chloro-4-(4-diethylamino-1-methyl)butylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1961","CCN(CC)CCCC(C)Nc1cc(C)nc2cc(Cl)ccc12","InChI=1S/C19H28ClN3/c1-5-23(6-2)11-7-8-14(3)21-18-12-15(4)22-19-13-16(20)9-10-17(18)19/h9-10,12-14H,5-8,11H2,1-4H3,(H,21,22)","pKaH1",10.18,30,"I=0.1(NaCl), extrapolation from results in aq. ethanol solutions","O5","Uncertain","I5",,,"quinoline, 7-chloro-4-(4-diethylamino-1-methyl)butylamino-2-methyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1961","CCN(CC)CCCC(C)Nc1cc(C)nc2cc(Cl)ccc12","InChI=1S/C19H28ClN3/c1-5-23(6-2)11-7-8-14(3)21-18-12-15(4)22-19-13-16(20)9-10-17(18)19/h9-10,12-14H,5-8,11H2,1-4H3,(H,21,22)","pKaH2",8.54,30,"I=0.1(NaCl)","O5","Approximate","I5",,,"quinoline, 7-chloro-4-(4-diethylamino-1-methyl)butylamino-2-methyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1962","CCN(CC)CCCC(C)Nc1c(C)cnc2cc(Cl)ccc12","InChI=1S/C19H28ClN3/c1-5-23(6-2)11-7-8-15(4)22-19-14(3)13-21-18-12-16(20)9-10-17(18)19/h9-10,12-13,15H,5-8,11H2,1-4H3,(H,21,22)","pKaH1",10.15,30,"I=0.1(NaCl), extrapolation from results in aq. ethanol solutions","O5","Uncertain","I5",,,"quinoline, 7-chloro-4-(4-diethylamino-1-methyl)butylamino-3-methyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1962","CCN(CC)CCCC(C)Nc1c(C)cnc2cc(Cl)ccc12","InChI=1S/C19H28ClN3/c1-5-23(6-2)11-7-8-15(4)22-19-14(3)13-21-18-12-16(20)9-10-17(18)19/h9-10,12-13,15H,5-8,11H2,1-4H3,(H,21,22)","pKaH2",7.28,30,"I=0.1(NaCl)","O5","Approximate","I5",,,"quinoline, 7-chloro-4-(4-diethylamino-1-methyl)butylamino-3-methyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1963","CCOc1ccc2nccc(Cl)c2c1","InChI=1S/C11H10ClNO/c1-2-14-8-3-4-11-9(7-8)10(12)5-6-13-11/h3-7H,2H2,1H3","pKaH1",3.82,25,"Corrected from I=0.18 and 8% ethanol","O5","Approximate","B2",,,"quinoline, 4-chloro-6-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"8% ethanol" +"perrin1964","Fc1ccc2nccc(Cl)c2c1","InChI=1S/C9H5ClFN/c10-8-3-4-12-9-2-1-6(11)5-7(8)9/h1-5H","pKaH1",2.95,25,"Corrected from I=0.18 and 8% ethanol","O5","Approximate","B2",,,"quinoline, 4-chloro-6-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"8% ethanol" +"perrin1965","Fc1ccc2c(Cl)ccnc2c1","InChI=1S/C9H5ClFN/c10-8-3-4-12-9-5-6(11)1-2-7(8)9/h1-5H","pKaH1",3.04,25,"Corrected from I=0.18 and 8% ethanol","O5","Approximate","B3",,,"quinoline, 4-chloro-7-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"8% ethanol" +"perrin1966","Oc1ccc(Cl)c2cccnc12","InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pKaH1",3.8,20,"Estimated from results for 50% ethanol solutions",,"Uncertain","A44",,,"quinoline, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"ethanol" +"perrin1966","Oc1ccc(Cl)c2cccnc12","InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pKa1",8.7,20,"Estimated from results for 50% ethanol solutions",,"Uncertain","A44",,,"quinoline, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"ethanol" +"perrin1967","Oc1c(Cl)ccc2cccnc12","InChI=1S/C9H6ClNO/c10-7-4-3-6-2-1-5-11-8(6)9(7)12/h1-5,12H","pKaH1",4,20,"pk1 estimated from results for ethanol solutions",,"Uncertain","A44",,,"quinoline, 7-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"ethanol" +"perrin1967","Oc1c(Cl)ccc2cccnc12","InChI=1S/C9H6ClNO/c10-7-4-3-6-2-1-5-11-8(6)9(7)12/h1-5,12H","pKa1",7.7,20,"pk1 estimated from results for ethanol solutions",,"Uncertain","A44",,,"quinoline, 7-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"ethanol" +"perrin1968","O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12","InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa2",2.9,"not_stated","Visual comparisons","O5","Uncertain","F10",,,"quinoline, 7-chloro-8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin1968","O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12","InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa3",6.8,"not_stated","Visual comparisons","O5","Uncertain","F10",,,"quinoline, 7-chloro-8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1969","COc1ccc2nccc(Cl)c2c1","InChI=1S/C10H8ClNO/c1-13-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-6H,1H3","pKaH1",3.93,25,"Corrected from I=0.18 and 8% ethanol","O5","Approximate","B2",,,"quinoline, 4-chloro-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"8% ethanol" +"perrin1970","COc1ccc2c(Cl)ccnc2c1","InChI=1S/C10H8ClNO/c1-13-7-2-3-8-9(11)4-5-12-10(8)6-7/h2-6H,1H3","pKaH1",4.32,25,"Corrected from I=0.18 and 8% ethanol","O5","Approximate","B3",,,"quinoline, 4-chloro-7-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"8% ethanol" +"perrin1971","Cc1ccc2nccc(Cl)c2c1","InChI=1S/C10H8ClN/c1-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-6H,1H3","pKaH1",3.96,25,"Corrected from I=0.18 and 8% ethanol","O5","Approximate","B2",,,"quinoline, 4-chloro-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"8% ethanol" +"perrin1972","Cc1ccc2c(Cl)ccnc2c1","InChI=1S/C10H8ClN/c1-7-2-3-8-9(11)4-5-12-10(8)6-7/h2-6H,1H3","pKaH1",4,25,"Predicted from additivity of substituent effects",,"Uncertain","B3",,,"quinoline, 4-chloro-7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin1973","Nc1cc(N)c2ccccc2n1","InChI=1S/C9H9N3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5H,(H4,10,11,12)","pKaH1",9.4,20,"C=0.025","E3bg","Approximate","A39",,,"quinoline, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1974","Nc1cc(N)c2cccnc2c1O","InChI=1S/C9H9N3O/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H,10-11H2","pKaH1",6.96,20,"No details",,"Uncertain","A44",,,"quinoline, 5,7-diamino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1974","Nc1cc(N)c2cccnc2c1O","InChI=1S/C9H9N3O/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H,10-11H2","pKa1",10.83,20,"No details",,"Uncertain","A44",,,"quinoline, 5,7-diamino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1975","Clc1ccc2nccc(Cl)c2c1","InChI=1S/C9H5Cl2N/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H","pKaH1",2.81,25,"Corrected from I=0.18 and 8% ethanol","O5","Approximate","B2",,,"quinoline, 4,6-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"8% ethanol" +"perrin1976","Clc1ccc2c(Cl)ccnc2c1","InChI=1S/C9H5Cl2N/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H","pKaH1",2.8,25,"Corrected from I=0.18 and 8% ethanol","O5","Approximate","B3",,,"quinoline, 4,7-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"8% ethanol" +"perrin1977","Oc1c(Cl)cc(Cl)c2cccnc12","InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H","pKaH1",1.89,,,"O",,"N6",,,"quinoline, 5,7-dichloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1977","Oc1c(Cl)cc(Cl)c2cccnc12","InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H","pKa1",7.62,,,"O",,"N6",,,"quinoline, 5,7-dichloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1978","CCN(CC)CCCCNc1ccnc2ccccc12","InChI=1S/C17H25N3/c1-3-20(4-2)14-8-7-12-18-17-11-13-19-16-10-6-5-9-15(16)17/h5-6,9-11,13H,3-4,7-8,12,14H2,1-2H3,(H,18,19)","pKaH1",10.25,25,"C=0.0004, equation for calculating pKs is only approximate","E3bg","Uncertain","G3",,,"quinoline, 4-(4-diethylamino)butylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1978","CCN(CC)CCCCNc1ccnc2ccccc12","InChI=1S/C17H25N3/c1-3-20(4-2)14-8-7-12-18-17-11-13-19-16-10-6-5-9-15(16)17/h5-6,9-11,13H,3-4,7-8,12,14H2,1-2H3,(H,18,19)","pKaH2",8.8,25,"C=0.0004, equation for calculating pKs is only approximate","E3bg","Uncertain","G3",,,"quinoline, 4-(4-diethylamino)butylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1978","CCN(CC)CCCCNc1ccnc2ccccc12","InChI=1S/C17H25N3/c1-3-20(4-2)14-8-7-12-18-17-11-13-19-16-10-6-5-9-15(16)17/h5-6,9-11,13H,3-4,7-8,12,14H2,1-2H3,(H,18,19)","pKaH2",9.1,25,"I variable","O5","Uncertain","G3",,,"quinoline, 4-(4-diethylamino)butylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1979","CCN(CC)CCNc1ccnc2ccccc12","InChI=1S/C15H21N3/c1-3-18(4-2)12-11-17-15-9-10-16-14-8-6-5-7-13(14)15/h5-10H,3-4,11-12H2,1-2H3,(H,16,17)","pKaH1",8.95,25,"C=0.0004, equation for calculating pKs is only approximate","E3bg","Uncertain","G3",,,"quinoline, 4-(2-diethylamino)ethylamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1979","CCN(CC)CCNc1ccnc2ccccc12","InChI=1S/C15H21N3/c1-3-18(4-2)12-11-17-15-9-10-16-14-8-6-5-7-13(14)15/h5-10H,3-4,11-12H2,1-2H3,(H,16,17)","pKaH2",7.9,25,"C=0.0004, equation for calculating pKs is only approximate","E3bg","Uncertain","G3",,,"quinoline, 4-(2-diethylamino)ethylamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1979","CCN(CC)CCNc1ccnc2ccccc12","InChI=1S/C15H21N3/c1-3-18(4-2)12-11-17-15-9-10-16-14-8-6-5-7-13(14)15/h5-10H,3-4,11-12H2,1-2H3,(H,16,17)","pKaH2",8.1,25,"I variable","O5","Uncertain","G3",,,"quinoline, 4-(2-diethylamino)ethylamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1980","CCN(CC)CCCC(C)Nc1ccnc2ccccc12","InChI=1S/C18H27N3/c1-4-21(5-2)14-8-9-15(3)20-18-12-13-19-17-11-7-6-10-16(17)18/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,19,20)","pKaH1",10.25,25,"C=0.0004, equation for calculating pKs is only approximate","E3bg","Uncertain","G3",,,"quinoline, 4-(4-diethylamino-1-methyl)butylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1980","CCN(CC)CCCC(C)Nc1ccnc2ccccc12","InChI=1S/C18H27N3/c1-4-21(5-2)14-8-9-15(3)20-18-12-13-19-17-11-7-6-10-16(17)18/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,19,20)","pKaH2",8.85,25,"C=0.0004, equation for calculating pKs is only approximate","E3bg","Uncertain","G3",,,"quinoline, 4-(4-diethylamino-1-methyl)butylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1980","CCN(CC)CCCC(C)Nc1ccnc2ccccc12","InChI=1S/C18H27N3/c1-4-21(5-2)14-8-9-15(3)20-18-12-13-19-17-11-7-6-10-16(17)18/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,19,20)","pKaH2",9.05,25,"I variable","O5","Uncertain","G3",,,"quinoline, 4-(4-diethylamino-1-methyl)butylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1980","CCN(CC)CCCC(C)Nc1ccnc2ccccc12","InChI=1S/C18H27N3/c1-4-21(5-2)14-8-9-15(3)20-18-12-13-19-17-11-7-6-10-16(17)18/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,19,20)","pKaH1",10.2,30,"I=0.1(NaCl), extrapolation from aq. ethanol solutions","O5","Uncertain","I5",,,"quinoline, 4-(4-diethylamino-1-methyl)butylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1980","CCN(CC)CCCC(C)Nc1ccnc2ccccc12","InChI=1S/C18H27N3/c1-4-21(5-2)14-8-9-15(3)20-18-12-13-19-17-11-7-6-10-16(17)18/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,19,20)","pKaH2",8.82,30,"I=0.1(NaCl)","O5","Approximate","I5",,,"quinoline, 4-(4-diethylamino-1-methyl)butylamino-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin1981","CCN(CC)CCCC(C)Nc1ccnc2ccc(OC)cc12","InChI=1S/C19H29N3O/c1-5-22(6-2)13-7-8-15(3)21-19-11-12-20-18-10-9-16(23-4)14-17(18)19/h9-12,14-15H,5-8,13H2,1-4H3,(H,20,21)","pKaH1",10.2,30,"I=0.1(NaCl), extrapolation from aq. ethanol solutions","O5","Uncertain","I5",,,"quinoline, 4-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1981","CCN(CC)CCCC(C)Nc1ccnc2ccc(OC)cc12","InChI=1S/C19H29N3O/c1-5-22(6-2)13-7-8-15(3)21-19-11-12-20-18-10-9-16(23-4)14-17(18)19/h9-12,14-15H,5-8,13H2,1-4H3,(H,20,21)","pKaH2",8.73,30,"I=0.1(NaCl)","O5","Approximate","I5",,,"quinoline, 4-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1981","CCN(CC)CCCC(C)Nc1ccnc2ccc(OC)cc12","InChI=1S/C19H29N3O/c1-5-22(6-2)13-7-8-15(3)21-19-11-12-20-18-10-9-16(23-4)14-17(18)19/h9-12,14-15H,5-8,13H2,1-4H3,(H,20,21)","pKaH2",-7.83,30,"In aq. H2SO4 solutions","O6","Uncertain","I6",,,"quinoline, 4-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1982","CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12","InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3","pKaH1",10.2,30,"I=0.1, ""mixed"" constants","E3bg","Uncertain","I6",,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1982","CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12","InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3","pKaH2",3.48,30,"I=0.1, ""mixed"" constants","E3bg","Approximate","I6",,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1982","CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12","InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3","pKaH2",3.49,30,"I=0.1, ""mixed"" constant","O5","Approximate","I6",,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1982","CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12","InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3","pKaH3",-1.33,30,"In aq. H2SO4 solutions","O6","Uncertain","I6",,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1982","CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12","InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3","pKaH1",10.13,20,"I=0.0002 (K1), 0.009 (K2)","E3b","Approximate","C31",,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1982","CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12","InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3","pKaH2",3.39,20,"I=0.0002 (K1), 0.009 (K2)","E3b","Approximate","C31",,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1983","CCN(CC)Cc1ccc2cccnc2c1O","InChI=1S/C14H18N2O/c1-3-16(4-2)10-12-8-7-11-6-5-9-15-13(11)14(12)17/h5-9,17H,3-4,10H2,1-2H3","pKaH2",2.9,"not_stated",,"O5","Uncertain","P35",,,"quinoline, 7-diethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1983","CCN(CC)Cc1ccc2cccnc2c1O","InChI=1S/C14H18N2O/c1-3-16(4-2)10-12-8-7-11-6-5-9-15-13(11)14(12)17/h5-9,17H,3-4,10H2,1-2H3","pKaH1",7.2,"not_stated",,"O5","Uncertain","P35",,,"quinoline, 7-diethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1983","CCN(CC)Cc1ccc2cccnc2c1O","InChI=1S/C14H18N2O/c1-3-16(4-2)10-12-8-7-11-6-5-9-15-13(11)14(12)17/h5-9,17H,3-4,10H2,1-2H3","pKa1",11.3,"not_stated",,"O5","Uncertain","P35",,,"quinoline, 7-diethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1984","CCN(CC)CCCNc1ccnc2ccccc12","InChI=1S/C16H23N3/c1-3-19(4-2)13-7-11-17-16-10-12-18-15-9-6-5-8-14(15)16/h5-6,8-10,12H,3-4,7,11,13H2,1-2H3,(H,17,18)","pKaH1",10,25,"C=0.0004, equation for calculating pKs is only approximate","E3bg","Uncertain","G3",,,"quinoline, 4-(3-diethylamino)propylamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1984","CCN(CC)CCCNc1ccnc2ccccc12","InChI=1S/C16H23N3/c1-3-19(4-2)13-7-11-17-16-10-12-18-15-9-6-5-8-14(15)16/h5-6,8-10,12H,3-4,7,11,13H2,1-2H3,(H,17,18)","pKaH2",8.55,25,"C=0.0004, equation for calculating pKs is only approximate","E3bg","Uncertain","G3",,,"quinoline, 4-(3-diethylamino)propylamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1984","CCN(CC)CCCNc1ccnc2ccccc12","InChI=1S/C16H23N3/c1-3-19(4-2)13-7-11-17-16-10-12-18-15-9-6-5-8-14(15)16/h5-6,8-10,12H,3-4,7,11,13H2,1-2H3,(H,17,18)","pKaH2",8.75,25,"I variable","O5","Uncertain","G3",,,"quinoline, 4-(3-diethylamino)propylamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1986","Cn1ccc(=N)c2ccccc21","InChI=1S/C10H10N2/c1-12-7-6-9(11)8-4-2-3-5-10(8)12/h2-7,11H,1H3","pKaH1",12.4,21,"C=0.01, as hydriodide, ""mixed"" constant","E3bg","Uncertain","A67",,,"quinoline, 1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1987","Cn1c(=O)ccc2ccccc21","InChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3","pKaH1",-0.71,20,"C=2x10-4, in aq. H2SO4 solutions","O6","Uncertain","A50",,,"quinoline, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1988","Cn1ccc(=O)c2ccccc21","InChI=1S/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3","pKaH1",2.36,30,"I=0.1, ""mixed"" constant","O5","Approximate","T14",,,"quinoline, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1989","Cn1cccc2c(=O)cccc1-2","InChI=1S/C10H9NO/c1-11-7-3-4-8-9(11)5-2-6-10(8)12/h2-7H,1H3","pKaH1",6.09,20,"C=0.01","E3bg","Approximate","M29",,,"quinoline, 1,5-dihydro-1-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1990","Cn1cccc2ccc(=O)cc1-2","InChI=1S/C10H9NO/c1-11-6-2-3-8-4-5-9(12)7-10(8)11/h2-7H,1H3","pKaH1",5.53,20,"C=0.01","E3bg","Approximate","M29",,,"quinoline, 1,7-dihydro-1-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1991","Cn1c(=S)ccc2ccccc21","InChI=1S/C10H9NS/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3","pKaH1",-1.6,20,"C=10-5, in aq. H2SO4 solutions","O6","Uncertain","A28",,,"quinoline, 1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin1992","Cn1ccc(=S)c2ccccc21","InChI=1S/C10H9NS/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3","pKaH1",0.56,20,"C=2.5x10-5","O6","Uncertain","A28",,,"quinoline, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin1993","Oc1cc(O)c2ccccc2n1","InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)","pKaH1",0.76,20,"C=5x10-5, in aq. H2SO4 solutions","O6","Approximate","A50",,,"quinoline, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin1993","Oc1cc(O)c2ccccc2n1","InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)","pKa1",5.9,20,"C=10-4, buffer concn. 0.01M","O5","Approximate","A50",,,"quinoline, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin1994","Cc1cc2ccccc2nc1C","InChI=1S/C11H11N/c1-8-7-10-5-3-4-6-11(10)12-9(8)2/h3-7H,1-2H3","pKaH1",4.94,25,"From hydrolysis of perchlorate, quinhydrone electrode","E3a","Uncertain","F11",,,"quinoline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1995","Cc1cc(C)c2ccccc2n1","InChI=1S/C11H11N/c1-8-7-9(2)12-11-6-4-3-5-10(8)11/h3-7H,1-2H3","pKaH1",5.12,25,"From hydrolysis of perchlorate, quinhydrone electrode","E3a","Uncertain","F11",,,"quinoline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1996","Cc1ccc2nc(C)ccc2c1","InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3","pKaH1",6.1,25,"pH-dependence of distribution between water and org. solvent",,"Uncertain","G33",,,"quinoline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1996","Cc1ccc2nc(C)ccc2c1","InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3","pKaH1",5.46,25,"From hydrolysis of perchlorate, quinhydrone electrode","E3a","Uncertain","F11",,,"quinoline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1997","Cc1ccc2ccc(C)nc2c1","InChI=1S/C11H11N/c1-8-3-5-10-6-4-9(2)12-11(10)7-8/h3-7H,1-2H3","pKaH1",5.02,25,"From hydrolysis of perchlorate, quinhydrone electrode","E3a","Uncertain","F11",,,"quinoline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1998","Cc1ccc2cccc(C)c2n1","InChI=1S/C11H11N/c1-8-4-3-5-10-7-6-9(2)12-11(8)10/h3-7H,1-2H3","pKaH1",4.11,25,"From hydrolysis of perchlorate, quinhydrone electrode","E3a","Uncertain","F11",,,"quinoline, 2,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin1999","CN(C)Cc1ccc2cccnc2c1O","InChI=1S/C12H14N2O/c1-14(2)8-10-6-5-9-4-3-7-13-11(9)12(10)15/h3-7,15H,8H2,1-2H3","pKaH2",2.4,"not_stated",,"O5","Uncertain","P35",,,"quinoline, 7-dimethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1999","CN(C)Cc1ccc2cccnc2c1O","InChI=1S/C12H14N2O/c1-14(2)8-10-6-5-9-4-3-7-13-11(9)12(10)15/h3-7,15H,8H2,1-2H3","pKaH1",7.8,"not_stated",,"O5","Uncertain","P35",,,"quinoline, 7-dimethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin1999","CN(C)Cc1ccc2cccnc2c1O","InChI=1S/C12H14N2O/c1-14(2)8-10-6-5-9-4-3-7-13-11(9)12(10)15/h3-7,15H,8H2,1-2H3","pKa1",11,"not_stated",,"O5","Uncertain","P35",,,"quinoline, 7-dimethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2000","Fc1cnc2ccccc2c1","InChI=1S/C9H6FN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H","pKaH1",2.64,25,"Corrected from results in 10% ethanol","O5","Uncertain","M46",,,"quinoline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin2000","Fc1cnc2ccccc2c1","InChI=1S/C9H6FN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H","pKaH1",2.75,25,"From hydrolysis of hydrochloride, corrected from results in 10% ethanol","E3ag","Uncertain","M46",,,"quinoline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2001","Fc1cccc2ncccc12","InChI=1S/C9H6FN/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H","pKaH1",3.95,25,"Corrected from results in 10% ethanol","O5","Uncertain","M46",,,"quinoline, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin2001","Fc1cccc2ncccc12","InChI=1S/C9H6FN/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H","pKaH1",3.96,25,"From hydrolysis of hydrochloride, corrected from results in 10% ethanol","E3ag","Uncertain","M46",,,"quinoline, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2002","Fc1ccc2ncccc2c1","InChI=1S/C9H6FN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H","pKaH1",4.31,25,"Corrected from results in 10% ethanol","O5","Uncertain","M46",,,"quinoline, 6-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin2002","Fc1ccc2ncccc2c1","InChI=1S/C9H6FN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H","pKaH1",4.25,25,"From hydrolysis of hydrochloride, corrected from results in 10% ethanol","E3ag","Uncertain","M46",,,"quinoline, 6-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2003","Fc1ccc2cccnc2c1","InChI=1S/C9H6FN/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H","pKaH1",4.31,25,"Corrected from results in 10% ethanol","O5","Uncertain","M46",,,"quinoline, 7-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin2004","Fc1cccc2cccnc12","InChI=1S/C9H6FN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H","pKaH1",3.34,25,"Corrected from results in 10% ethanol","O5","Uncertain","M46",,,"quinoline, 8-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin2004","Fc1cccc2cccnc12","InChI=1S/C9H6FN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H","pKaH1",3.41,25,"From hydrolysis of hydrochloride, corrected from results in 10% ethanol","E3ag","Uncertain","M46",,,"quinoline, 8-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2005","Oc1ccc2ccccc2n1","InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)","pKaH1",-0.31,20,"C=5x10-4 in aq. H2SO4 solutions","O6","Approximate","A50",,,"quinoline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2005","Oc1ccc2ccccc2n1","InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)","pKa1",11.76,20,"C=0.005","E3bg","Approximate","A50",,,"quinoline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2006","Oc1cnc2ccccc2c1","InChI=1S/C9H7NO/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H","pKaH1",4.28,20,"C=0.005","E3bg","Approximate","A50",,,"quinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2006","Oc1cnc2ccccc2c1","InChI=1S/C9H7NO/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H","pKa1",8.08,20,"C=0.005","E3bg","Approximate","A50",,,"quinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2006","Oc1cnc2ccccc2c1","InChI=1S/C9H7NO/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H","pKaH1",4.18,25,"In acetate buffers","O5","Approximate","B144",,,"quinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2006","Oc1cnc2ccccc2c1","InChI=1S/C9H7NO/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H","pKa1",8.09,20,"C=0.002","E3bg","Approximate","A57",,,"quinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2007","Oc1ccnc2ccccc12","InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)","pKaH1",2.23,20,"C=0.02 (pK1), 0.01 (pK2)","E3bg","Approximate","A50",,,"quinoline, 4-hydroxy-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2007","Oc1ccnc2ccccc12","InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)","pKa1",11.28,20,"C=0.02 (pK1), 0.01 (pK2)","E3bg","Approximate","A50",,,"quinoline, 4-hydroxy-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2007","Oc1ccnc2ccccc12","InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)","pKaH1",2.21,20,"C=0.1","E3bg","Approximate","A31",,,"quinoline, 4-hydroxy-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2007","Oc1ccnc2ccccc12","InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)","pKaH1",2.34,20,"C=0.1, ""mixed"" constants","O5","Approximate","T14",,,"quinoline, 4-hydroxy-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2007","Oc1ccnc2ccccc12","InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)","pKa1",11.06,20,"C=0.1, ""mixed"" constants","O5","Approximate","T14",,,"quinoline, 4-hydroxy-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2008","Oc1cccc2ncccc12","InChI=1S/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H","pKaH1",5.18,20,"C=0.0025","E3bg","Approximate","A50",,,"quinoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2008","Oc1cccc2ncccc12","InChI=1S/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H","pKa1",8.56,20,"C=0.0025","E3bg","Approximate","A50",,,"quinoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2009","Oc1ccc2ncccc2c1","InChI=1S/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H","pKaH1",5.15,20,"C=0.005","E3bg","Approximate","A50",,,"quinoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2009","Oc1ccc2ncccc2c1","InChI=1S/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H","pKa1",8.9,20,"C=0.005","E3bg","Approximate","A50",,,"quinoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2010","Oc1ccc2cccnc2c1","InChI=1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H","pKaH1",5.46,20,"C=0.0025","E3bg","Approximate","A50",,,"quinoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2010","Oc1ccc2cccnc2c1","InChI=1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H","pKa1",8.87,20,"C=0.0025","E3bg","Approximate","A50",,,"quinoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2011","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKaH1",5.017,20,"(c) I=0.009 to 1.3","E3c, E3bg, R4","Reliable","N11",," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2011","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKa1",9.812,25,"I=0.009 to 1.3","E3c, E3bg, R4","Reliable","N11",," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2011","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKaH1",4.91,25,"(c), I=0.002 to 4.0","O5, R4","Reliable","N11",," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2011","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKa1",9.814,25,"(c), I=0.002 to 4.0","O5, R4","Reliable","N11",," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2011","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKaH1",5.11,20,"C=0.004","E3bg","Approximate","A40",," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2011","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKa1",9.91,20,"C=0.004","E3bg","Approximate","A40",," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2011","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKaH1",5.09,20,"I=0.02","E3bg","Approximate","L1",," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2011","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKa1",9.82,20,"I=0.02","E3bg","Approximate","L1",," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2011","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKb1",9.09,"not_stated","I=0.02","O5","Uncertain","P36",," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"B",, +"perrin2011","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKa1",9.71,"not_stated","I=0.02","O5","Uncertain","P36",," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2011","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKaH1",4.88,20,"I=0.1","O5","Uncertain","I4",," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","20+3", +"perrin2011","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKa1",9.89,20,"I=0.1","O5","Uncertain","I4",," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","20+3", +"perrin2011","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKaH1",5.13,20,"I=0.1","Solubility","Uncertain","I4",," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2011","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKa1",9.82,20,"I=0.1","Solubility","Uncertain","I4",," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2011","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKaH1",4.5,18,"Insufficient details","O","Uncertain","K49",," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2011","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKa1",9.7,18,"Insufficient details","O","Uncertain","K49",," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2012","Cc1cc2cccc(O)c2nc1C","InChI=1S/C11H11NO/c1-7-6-9-4-3-5-10(13)11(9)12-8(7)2/h3-6,13H,1-2H3","pKaH1",5.87,25,"I=0.1, ""mixed"" constants","O5","Uncertain","P34",,,"quinoline, 8-hydroxy-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+3", +"perrin2012","Cc1cc2cccc(O)c2nc1C","InChI=1S/C11H11NO/c1-7-6-9-4-3-5-10(13)11(9)12-8(7)2/h3-6,13H,1-2H3","pKa1",10.2,25,"I=0.1, ""mixed"" constants","O5","Uncertain","P34",,,"quinoline, 8-hydroxy-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","25+3", +"perrin2013","Cc1cc(C)c2cccc(O)c2n1","InChI=1S/C11H11NO/c1-7-6-8(2)12-11-9(7)4-3-5-10(11)13/h3-6,13H,1-2H3","pKb",7.8,"not_stated",,"O5","Uncertain","P36",,,"quinoline, 8-hydroxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin2013","Cc1cc(C)c2cccc(O)c2n1","InChI=1S/C11H11NO/c1-7-6-8(2)12-11-9(7)4-3-5-10(11)13/h3-6,13H,1-2H3","pKaH2",10.6,"not_stated",,"O5","Uncertain","P36",,,"quinoline, 8-hydroxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2014","Cc1cnc2c(O)cccc2c1C","InChI=1S/C11H11NO/c1-7-6-12-11-9(8(7)2)4-3-5-10(11)13/h3-6,13H,1-2H3","pKb",8.2,"not_stated",,"O5","Uncertain","P36",,,"quinoline, 8-hydroxy-3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin2014","Cc1cnc2c(O)cccc2c1C","InChI=1S/C11H11NO/c1-7-6-12-11-9(8(7)2)4-3-5-10(11)13/h3-6,13H,1-2H3","pKaH2",10.05,"not_stated",,"O5","Uncertain","P36",,,"quinoline, 8-hydroxy-3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2016","O=S(=O)(O)c1cc(I)c(O)c2ncccc12","InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa1",2.514,25,"I=0.009 to 1.2","E3bg, R4","Approximate","N10",,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2016","O=S(=O)(O)c1cc(I)c(O)c2ncccc12","InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa2",7.417,25,"I=0.009 to 1.2","E3bg, R4","Approximate","N10",,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2016","O=S(=O)(O)c1cc(I)c(O)c2ncccc12","InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa1",2.61,,"I=0.009 to 1.2","E",,"U3","Thermodynamic quantities are derived from the results",,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2016","O=S(=O)(O)c1cc(I)c(O)c2ncccc12","InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa2",7.768,,"I=0.009 to 1.2","E",,"U3","Thermodynamic quantities are derived from the results",,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2016","O=S(=O)(O)c1cc(I)c(O)c2ncccc12","InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa1",2.42,50,"I=0.009 to 1.2","E",,"U3","Thermodynamic quantities are derived from the results",,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2016","O=S(=O)(O)c1cc(I)c(O)c2ncccc12","InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa2",7.267,50,"I=0.009 to 1.2","E",,"U3","Thermodynamic quantities are derived from the results",,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2016","O=S(=O)(O)c1cc(I)c(O)c2ncccc12","InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa1",2.45,"not_stated","Visual comparisons","O5","Uncertain","F10",,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin2016","O=S(=O)(O)c1cc(I)c(O)c2ncccc12","InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa2",7.15,"not_stated","Visual comparisons","O5","Uncertain","F10",,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2017","Cc1ccc2cccc(O)c2n1","InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3","pKb1",8.45,"not_stated",,"O5","Uncertain","P36",,,"quinoline, 8-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin2017","Cc1ccc2cccc(O)c2n1","InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3","pKa1",10.31,"not_stated",,"O5","Uncertain","P36",,,"quinoline, 8-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2017","Cc1ccc2cccc(O)c2n1","InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3","pKaH1",5.608,25,,"E",,"N7",,,"quinoline, 8-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2017","Cc1ccc2cccc(O)c2n1","InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3","pKa1",10.161,25,,"E",,"N7",,,"quinoline, 8-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2018","Cc1cnc2c(O)cccc2c1","InChI=1S/C10H9NO/c1-7-5-8-3-2-4-9(12)10(8)11-6-7/h2-6,12H,1H3","pKaH1",4.94,25,"I=0.1, ""mixed"" constant","O5","Uncertain","P34",,,"quinoline, 8-hydroxyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+3", +"perrin2018","Cc1cnc2c(O)cccc2c1","InChI=1S/C10H9NO/c1-7-5-8-3-2-4-9(12)10(8)11-6-7/h2-6,12H,1H3","pKa1",9.75,25,"I=0.1, ""mixed"" constant","O5","Uncertain","P34",,,"quinoline, 8-hydroxyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","25+3", +"perrin2019","Cc1ccnc2c(O)cccc12","InChI=1S/C10H9NO/c1-7-5-6-11-10-8(7)3-2-4-9(10)12/h2-6,12H,1H3","pKb",8.44,"not_stated",,"O5","Uncertain","P36",,,"quinoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin2019","Cc1ccnc2c(O)cccc12","InChI=1S/C10H9NO/c1-7-5-6-11-10-8(7)3-2-4-9(10)12/h2-6,12H,1H3","pKaH2",9.99,"not_stated",,"O5","Uncertain","P36",,,"quinoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2022","Cc1cc(O)c2ncccc2c1S(=O)(=O)O","InChI=1S/C10H9NO4S/c1-6-5-8(12)9-7(3-2-4-11-9)10(6)16(13,14)15/h2-5,12H,1H3,(H,13,14,15)","pKb",9.8,"not_stated","Visual comparisons","O5","Uncertain","F10",,,"quinoline, 8-hydroxy-6-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin2022","Cc1cc(O)c2ncccc2c1S(=O)(=O)O","InChI=1S/C10H9NO4S/c1-6-5-8(12)9-7(3-2-4-11-9)10(6)16(13,14)15/h2-5,12H,1H3,(H,13,14,15)","pKaH2",8.7,"not_stated","Visual comparisons","O5","Uncertain","F10",,,"quinoline, 8-hydroxy-6-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2023","O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1","InChI=1S/C15H10N4O6S/c20-15-12(18-17-9-3-5-10(6-4-9)19(21)22)8-13(26(23,24)25)11-2-1-7-16-14(11)15/h1-8,20H,(H,23,24,25)","pKaH1",3.41,0,,"E",,"U3","Thermodynamic quantities are derived from the results",,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2023","O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1","InChI=1S/C15H10N4O6S/c20-15-12(18-17-9-3-5-10(6-4-9)19(21)22)8-13(26(23,24)25)11-2-1-7-16-14(11)15/h1-8,20H,(H,23,24,25)","pKa1",7.82,0,,"E",,"U3","Thermodynamic quantities are derived from the results",,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2023","O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1","InChI=1S/C15H10N4O6S/c20-15-12(18-17-9-3-5-10(6-4-9)19(21)22)8-13(26(23,24)25)11-2-1-7-16-14(11)15/h1-8,20H,(H,23,24,25)","pKaH1",3.14,25,,"E",,"U3","Thermodynamic quantities are derived from the results",,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2023","O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1","InChI=1S/C15H10N4O6S/c20-15-12(18-17-9-3-5-10(6-4-9)19(21)22)8-13(26(23,24)25)11-2-1-7-16-14(11)15/h1-8,20H,(H,23,24,25)","pKa1",7.494,25,,"E",,"U3","Thermodynamic quantities are derived from the results",,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2023","O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1","InChI=1S/C15H10N4O6S/c20-15-12(18-17-9-3-5-10(6-4-9)19(21)22)8-13(26(23,24)25)11-2-1-7-16-14(11)15/h1-8,20H,(H,23,24,25)","pKaH1",2.98,50,,"E",,"U3","Thermodynamic quantities are derived from the results",,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2023","O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1","InChI=1S/C15H10N4O6S/c20-15-12(18-17-9-3-5-10(6-4-9)19(21)22)8-13(26(23,24)25)11-2-1-7-16-14(11)15/h1-8,20H,(H,23,24,25)","pKa1",7.254,50,,"E",,"U3","Thermodynamic quantities are derived from the results",,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2024","O=Nc1ccc(O)c2ncccc12","InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H","pKaH1",2.4,14,"I=0.1, solution was 2% in ethanol","O5","Uncertain","I12",,,"quinoline, 8-hydroxy-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","14+3","I=0.1" +"perrin2024","O=Nc1ccc(O)c2ncccc12","InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H","pKa1",7.75,14,"I=0.1, solution was 2% in ethanol","O5","Uncertain","I12",,,"quinoline, 8-hydroxy-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","14+3","I=0.1" +"perrin2025","O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O","InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)","pKaH1",1.95,25,,"E, g",,"N13",,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2025","O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O","InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)","pKa1",5.75,25,,"E, g",,"N13",,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2025","O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O","InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)","pKaH1",1.93,0,,"E",,"U3","Thermodynamic quantities are derived from the results",,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2025","O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O","InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)","pKa1",5.919,0,,"E",,"U3","Thermodynamic quantities are derived from the results",,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2025","O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O","InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)","pKaH1",1.94,50,,"E",,"U3","Thermodynamic quantities are derived from the results",,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2025","O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O","InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)","pKa1",5.605,50,,"E",,"U3","Thermodynamic quantities are derived from the results",,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2026","O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12","InChI=1S/C15H11N3O4S/c19-15-12(18-17-10-5-2-1-3-6-10)9-13(23(20,21)22)11-7-4-8-16-14(11)15/h1-9,19H,(H,20,21,22)","pKa1",3.65,0,,"E",,"U3","Thermodynamic quantities are derived from the results",,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2026","O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12","InChI=1S/C15H11N3O4S/c19-15-12(18-17-10-5-2-1-3-6-10)9-13(23(20,21)22)11-7-4-8-16-14(11)15/h1-9,19H,(H,20,21,22)","pKa2",8.18,0,,"E",,"U3","Thermodynamic quantities are derived from the results",,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2026","O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12","InChI=1S/C15H11N3O4S/c19-15-12(18-17-10-5-2-1-3-6-10)9-13(23(20,21)22)11-7-4-8-16-14(11)15/h1-9,19H,(H,20,21,22)","pKa1",3.41,25,,"E",,"U3","Thermodynamic quantities are derived from the results",,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2026","O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12","InChI=1S/C15H11N3O4S/c19-15-12(18-17-10-5-2-1-3-6-10)9-13(23(20,21)22)11-7-4-8-16-14(11)15/h1-9,19H,(H,20,21,22)","pKa2",7.845,25,,"E",,"U3","Thermodynamic quantities are derived from the results",,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2026","O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12","InChI=1S/C15H11N3O4S/c19-15-12(18-17-10-5-2-1-3-6-10)9-13(23(20,21)22)11-7-4-8-16-14(11)15/h1-9,19H,(H,20,21,22)","pKa1",3.27,50,,"E",,"U3","Thermodynamic quantities are derived from the results",,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2026","O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12","InChI=1S/C15H11N3O4S/c19-15-12(18-17-10-5-2-1-3-6-10)9-13(23(20,21)22)11-7-4-8-16-14(11)15/h1-9,19H,(H,20,21,22)","pKa2",7.61,50,,"E",,"U3","Thermodynamic quantities are derived from the results",,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2027","Oc1c(CN2CCCCC2)ccc2cccnc12","InChI=1S/C15H18N2O/c18-15-13(11-17-9-2-1-3-10-17)7-6-12-5-4-8-16-14(12)15/h4-8,18H,1-3,9-11H2","pKaH1",1.7,"not_stated",,"O5","Uncertain","P35",,,"quinoline, 8-hydroxy-7-(1-piperidyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2027","Oc1c(CN2CCCCC2)ccc2cccnc12","InChI=1S/C15H18N2O/c18-15-13(11-17-9-2-1-3-10-17)7-6-12-5-4-8-16-14(12)15/h4-8,18H,1-3,9-11H2","pKa1",6.6,"not_stated",,"O5","Uncertain","P35",,,"quinoline, 8-hydroxy-7-(1-piperidyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2027","Oc1c(CN2CCCCC2)ccc2cccnc12","InChI=1S/C15H18N2O/c18-15-13(11-17-9-2-1-3-10-17)7-6-12-5-4-8-16-14(12)15/h4-8,18H,1-3,9-11H2","pKaH2",10.9,"not_stated",,"O5","Uncertain","P35",,,"quinoline, 8-hydroxy-7-(1-piperidyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2028","COc1ccc2nccc(CC3CCCCN3O)c2c1","InChI=1S/C16H20N2O2/c1-20-14-5-6-16-15(11-14)12(7-8-17-16)10-13-4-2-3-9-18(13)19/h5-8,11,13,19H,2-4,9-10H2,1H3","pKaH1",9.3,30,"I=0.1, ""mixed"" constants","E3bg","Uncertain","I6",,,"quinoline, 4-(hydroxy-2-piperidyl)methyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2028","COc1ccc2nccc(CC3CCCCN3O)c2c1","InChI=1S/C16H20N2O2/c1-20-14-5-6-16-15(11-14)12(7-8-17-16)10-13-4-2-3-9-18(13)19/h5-8,11,13,19H,2-4,9-10H2,1H3","pKaH2",4.36,30,"I=0.1, ""mixed"" constants","E3bg","Approximate","I6",,,"quinoline, 4-(hydroxy-2-piperidyl)methyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2028","COc1ccc2nccc(CC3CCCCN3O)c2c1","InChI=1S/C16H20N2O2/c1-20-14-5-6-16-15(11-14)12(7-8-17-16)10-13-4-2-3-9-18(13)19/h5-8,11,13,19H,2-4,9-10H2,1H3","pKaH2",4.34,30,"I=0.1, ""mixed"" constants","O5","Approximate","I6",,,"quinoline, 4-(hydroxy-2-piperidyl)methyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2029","CCCc1ccc(O)c2ncccc12","InChI=1S/C12H13NO/c1-2-4-9-6-7-11(14)12-10(9)5-3-8-13-12/h3,5-8,14H,2,4H2,1H3","pKaH1",5,20,"Estimated from results for 50% ethanol solutions",,"Uncertain","A44",,,"quinoline, 8-hydroxy-5-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"ethanol" +"perrin2029","CCCc1ccc(O)c2ncccc12","InChI=1S/C12H13NO/c1-2-4-9-6-7-11(14)12-10(9)5-3-8-13-12/h3,5-8,14H,2,4H2,1H3","pKa1",9.7,20,"Estimated from results for 50% ethanol solutions",,"Uncertain","A44",,,"quinoline, 8-hydroxy-5-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"ethanol" +"perrin2031","Oc1ccc(C(F)(F)F)c2cccnc12","InChI=1S/C10H6F3NO/c11-10(12,13)7-3-4-8(15)9-6(7)2-1-5-14-9/h1-5,15H","pKaH1",1.8,25,"Corrected from results in 50% ethanol, pK2 could not be measured because of decomposition","E3bg","Uncertain","B43",,,"quinoline, 8-hydroxy-5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"50% ethanol" +"perrin2032","Oc1cc(C(F)(F)F)cc2cccnc12","InChI=1S/C10H6F3NO/c11-10(12,13)7-4-6-2-1-3-14-9(6)8(15)5-7/h1-5,15H","pKaH1",2.6,25,"Corrected from results in 50% ethanol","E3bg","Uncertain","B43",,,"quinoline, 8-hydroxy-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"50% ethanol" +"perrin2032","Oc1cc(C(F)(F)F)cc2cccnc12","InChI=1S/C10H6F3NO/c11-10(12,13)7-4-6-2-1-3-14-9(6)8(15)5-7/h1-5,15H","pKa1",10.1,25,"I=0.05","E3bg","Uncertain","B43",,,"quinoline, 8-hydroxy-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2033","Oc1c(C(F)(F)F)ccc2cccnc12","InChI=1S/C10H6F3NO/c11-10(12,13)7-4-3-6-2-1-5-14-8(6)9(7)15/h1-5,15H","pKaH1",2.4,25,"Corrected from results in 50% ethanol","E3bg","Uncertain","B43",," For pKs of some 5-substituted 8-hydroxyquinolines in 50 and 75% dioxan, see ref. T11","quinoline, 8-hydroxy-7-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"50% ethanol" +"perrin2033","Oc1c(C(F)(F)F)ccc2cccnc12","InChI=1S/C10H6F3NO/c11-10(12,13)7-4-3-6-2-1-5-14-8(6)9(7)15/h1-5,15H","pKa1",9.08,25,"I=0.05","E3bg","Uncertain","B43",," For pKs of some 5-substituted 8-hydroxyquinolines in 50 and 75% dioxan, see ref. T11","quinoline, 8-hydroxy-7-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2034","COc1cc(NC(C)CCCNC(C)C)c2ncccc2c1","InChI=1S/C18H27N3O/c1-13(2)19-9-5-7-14(3)21-17-12-16(22-4)11-15-8-6-10-20-18(15)17/h6,8,10-14,19,21H,5,7,9H2,1-4H3","pKaH1",8.29,70.1,"I=1.91(K2SO4), ""mixed"" constant","E3bg","Uncertain","E20",,,"quinoline, 8-(4-isopropylamino-1-methyl)butylamino-6-methoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2035","COc1cc(NCCCCC(C)NC(C)C)c2ncccc2c1","InChI=1S/C19H29N3O/c1-14(2)22-15(3)8-5-6-10-20-18-13-17(23-4)12-16-9-7-11-21-19(16)18/h7,9,11-15,20,22H,5-6,8,10H2,1-4H3","pKaH1",8.13,70.1,"I=1.91(K2SO4), ""mixed"" constant","E3bg","Uncertain","E20",,,"quinoline, 8-(5-isopropylamino-5-methylpentylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2036","COc1cc(NCCCCCNC(C)C)c2ncccc2c1","InChI=1S/C18H27N3O/c1-14(2)19-9-5-4-6-10-20-17-13-16(22-3)12-15-8-7-11-21-18(15)17/h7-8,11-14,19-20H,4-6,9-10H2,1-3H3","pKaH1",8.22,70.1,"I=1.91(K2SO4), ""mixed"" constant","E3bg","Uncertain","E20",,,"quinoline, 8-(5-isopropylamino)pentylamino-6-methoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2037","Sc1ccc2ccccc2n1","InChI=1S/C9H7NS/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)","pKaH1",-1.44,20,"C=10-4, in aq. H2SO4 solutions","O6","Uncertain","A28",,,"quinoline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2037","Sc1ccc2ccccc2n1","InChI=1S/C9H7NS/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)","pKa1",10.25,20,"C=10-4","O5","Approximate","A28",,,"quinoline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2038","Sc1cnc2ccccc2c1","InChI=1S/C9H7NS/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H","pKaH1",2.29,20,"C=2.5x10-5","O5","Approximate","A28",,,"quinoline, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2038","Sc1cnc2ccccc2c1","InChI=1S/C9H7NS/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H","pKa1",6.17,20,"C=2.5x10-5","O5","Approximate","A28",,,"quinoline, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2039","Sc1ccnc2ccccc12","InChI=1S/C9H7NS/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)","pKaH1",0.77,20,"C=2.5x10-5, in aq. H2SO4 solutions","O6","Approximate","A28",,,"quinoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2039","Sc1ccnc2ccccc12","InChI=1S/C9H7NS/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)","pKa1",8.87,20,"C=2.5x10-5","O5","Approximate","A28",,,"quinoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2040","Sc1cccc2ncccc12","InChI=1S/C9H7NS/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H","pKaH1",3.27,20,"C=2.5x10-5","O5","Approximate","A28",,,"quinoline, 5-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2040","Sc1cccc2ncccc12","InChI=1S/C9H7NS/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H","pKa1",6.52,20,"C=2.5x10-5","O5","Approximate","A28",,,"quinoline, 5-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2041","Sc1ccc2ncccc2c1","InChI=1S/C9H7NS/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H","pKaH1",3.91,20,"C=2.5x10-5","O5","Approximate","A28",,,"quinoline, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2041","Sc1ccc2ncccc2c1","InChI=1S/C9H7NS/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H","pKa1",6.5,20,"C=2.5x10-5","O5","Uncertain","A28",,,"quinoline, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2042","Sc1cccc2cccnc12","InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKaH1",2.01,20,"C=2.5x10-5","O5","Approximate","A28",,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2042","Sc1cccc2cccnc12","InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKa1",8.33,20,"C=2.5x10-5","O5","Approximate","A28",,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2043","CN1CC(S)=Cc2ccccc21","InChI=1S/C10H11NS/c1-11-7-9(12)6-8-4-2-3-5-10(8)11/h2-6,12H,7H2,1H3","pKaH1",2.36,20,"C=2.5x10-5","O5","Approximate","A28",,,"quinoline, 3-mercapto-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2044","CN1CC=Cc2c(S)cccc21","InChI=1S/C10H11NS/c1-11-7-3-4-8-9(11)5-2-6-10(8)12/h2-6,12H,7H2,1H3","pKaH1",3.18,20,"C=2.5x10-5","O5","Approximate","A28",,,"quinoline, 5-mercapto-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2045","CN1CC=Cc2cc(S)ccc21","InChI=1S/C10H11NS/c1-11-6-2-3-8-7-9(12)4-5-10(8)11/h2-5,7,12H,6H2,1H3","pKaH1",4.08,20,"C=2.5x10-5","O5","Approximate","A28",,,"quinoline, 6-mercapto-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2046","COc1ccc2ccccc2n1","InChI=1S/C10H9NO/c1-12-10-7-6-8-4-2-3-5-9(8)11-10/h2-7H,1H3","pKaH1",3.16,20,"C=0.001","E3bg","Approximate","A50",,,"quinoline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2047","COc1ccnc2ccccc12","InChI=1S/C10H9NO/c1-12-10-6-7-11-9-5-3-2-4-8(9)10/h2-7H,1H3","pKaH1",6.45,30,"I=0.1, ""mixed"" constant","O5","Approximate","T14",,,"quinoline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2048","COc1ccc2ncccc2c1","InChI=1S/C10H9NO/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3","pKaH1",5.03,20,"C=0.01","E3bg","Approximate","M29",,,"quinoline, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2049","COc1cccc2cccnc12","InChI=1S/C10H9NO/c1-12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3","pKb",8.99,"not_stated",,"O5","Uncertain","P36",,,"quinoline, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"B",, +"perrin2050","COc1cccc2ccc(C)nc12","InChI=1S/C11H11NO/c1-8-6-7-9-4-3-5-10(13-2)11(9)12-8/h3-7H,1-2H3","pKb",8.3,"not_stated",,"O5","Uncertain","P36",,,"quinoline, 8-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"B",, +"perrin2051","COC(=O)c1ccc2ccccc2n1","InChI=1S/C11H9NO2/c1-14-11(13)10-7-6-8-4-2-3-5-9(8)12-10/h2-7H,1H3","pKaH1",1.748,25,,"E3bg","Reliable","L65",,,"quinoline, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2051","COC(=O)c1ccc2ccccc2n1","InChI=1S/C11H9NO2/c1-14-11(13)10-7-6-8-4-2-3-5-9(8)12-10/h2-7H,1H3","pKaH1",1.761,25,,"O5","Reliable","L65",,,"quinoline, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2052","COC(=O)c1ccc2ncccc2c1","InChI=1S/C11H9NO2/c1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10/h2-7H,1H3","pKaH1",3.8,25,,"O5","Approximate","L65",,,"quinoline, 6-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2053","Cc1ccc2ccccc2n1","InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3","pKaH1",5.71,22,"C=0.005, I=0.005","E3dg","Approximate","P57",," Other measurement: G33","quinoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+2", +"perrin2053","Cc1ccc2ccccc2n1","InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3","pKaH1",5.83,20,"Acetate buffers","O5","Approximate","R15",," Other measurement: G33","quinoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2053","Cc1ccc2ccccc2n1","InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3","pKaH1",5.65,25,"Insufficient details","E3b","Uncertain","P9",," Other measurement: G33","quinoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2053","Cc1ccc2ccccc2n1","InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3","pKaH1",5.42,25,"From hydrolysis of perchlorate, quinhydrone electrode","E3a","Uncertain","F11",," Other measurement: G33","quinoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2053","Cc1ccc2ccccc2n1","InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3","pKaH1",5.69,25,"Corrected from results in 10% ethanol","O5","Uncertain","K42",," Other measurement: G33","quinoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin2054","Cc1cnc2ccccc2c1","InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3","pKaH1",5.17,20,"Acetate buffers","O5","Approximate","R15",,,"quinoline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2054","Cc1cnc2ccccc2c1","InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3","pKaH1",5.14,25,"From hydrolysis of perchlorate, quinhydrone electrode","E3a","Uncertain","F11",,,"quinoline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2054","Cc1cnc2ccccc2c1","InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3","pKaH1",4.54,25,"Corrected from results in 10% ethanol","O5","Uncertain","K42",,,"quinoline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin2055","Cc1ccnc2ccccc12","InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3","pKaH1",5.67,20,"Acetate buffers","O5","Approximate","R15",," Other measurement: G33","quinoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2055","Cc1ccnc2ccccc12","InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3","pKaH1",5.2,25,"From hydrolysis of perchlorate, quinhydrone electrode","E3a","Uncertain","F11",," Other measurement: G33","quinoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2055","Cc1ccnc2ccccc12","InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3","pKaH1",5.59,25,"Corrected from results in 10% ethanol","O5","Uncertain","K42",," Other measurement: G33","quinoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin2056","Cc1cccc2ncccc12","InChI=1S/C10H9N/c1-8-4-2-6-10-9(8)5-3-7-11-10/h2-7H,1H3","pKaH1",5.2,20,"Acetate buffers","O5","Approximate","R15",,,"quinoline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2056","Cc1cccc2ncccc12","InChI=1S/C10H9N/c1-8-4-2-6-10-9(8)5-3-7-11-10/h2-7H,1H3","pKaH1",4.62,25,"From hydrolysis of perchlorate, quinhydrone electrode","E3a","Uncertain","F11",,,"quinoline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2057","Cc1ccc2ncccc2c1","InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3","pKaH1",5.22,20,"Acetate buffers","O5","Approximate","R15",," Other measurement: G33","quinoline, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2057","Cc1ccc2ncccc2c1","InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3","pKaH1",4.92,25,"From hydrolysis of perchlorate, quinhydrone electrode","E3a","Uncertain","F11",," Other measurement: G33","quinoline, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2057","Cc1ccc2ncccc2c1","InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3","pKaH1",5.15,25,"Corrected from results in 10% ethanol","O5","Uncertain","K42",," Other measurement: G33","quinoline, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin2058","Cc1ccc2cccnc2c1","InChI=1S/C10H9N/c1-8-4-5-9-3-2-6-11-10(9)7-8/h2-7H,1H3","pKaH1",5.34,20,"Acetate buffers","O5","Approximate","R15",,,"quinoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2058","Cc1ccc2cccnc2c1","InChI=1S/C10H9N/c1-8-4-5-9-3-2-6-11-10(9)7-8/h2-7H,1H3","pKaH1",5.08,25,"From hydrolysis of perchlorate, quinhydrone electrode","E3a","Uncertain","F11",,,"quinoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2058","Cc1ccc2cccnc2c1","InChI=1S/C10H9N/c1-8-4-5-9-3-2-6-11-10(9)7-8/h2-7H,1H3","pKaH1",5.29,25,"Corrected from results in 10% ethanol","O5","Uncertain","K42",,,"quinoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin2058","Cc1ccc2cccnc2c1","InChI=1S/C10H9N/c1-8-4-5-9-3-2-6-11-10(9)7-8/h2-7H,1H3","pKaH1",8.72,"not_stated","Corrected from results in 10% ethanol","E, quinh.","Uncertain","P45",,,"quinoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin2059","Cc1cccc2cccnc12","InChI=1S/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3","pKaH1",5.05,20,"Acetate buffers","O5","Approximate","R15",," Other measurement: G33","quinoline, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2059","Cc1cccc2cccnc12","InChI=1S/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3","pKaH1",4.6,25,"From hydrolysis of perchlorate, quinhydrone electrode","E3a","Uncertain","F11",," Other measurement: G33","quinoline, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2059","Cc1cccc2cccnc12","InChI=1S/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3","pKaH1",4.91,25,"Corrected from results in 10% ethanol","O5","Uncertain","K42",," Other measurement: G33","quinoline, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"10% ethanol" +"perrin2060","CSc1ccc2ccccc2n1","InChI=1S/C10H9NS/c1-12-10-7-6-8-4-2-3-5-9(8)11-10/h2-7H,1H3","pKaH1",3.67,20,"C=5x10-5","O5","Approximate","A28",,,"quinoline, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2061","CSc1cnc2ccccc2c1","InChI=1S/C10H9NS/c1-12-9-6-8-4-2-3-5-10(8)11-7-9/h2-7H,1H3","pKaH1",3.84,20,"C=2.5x10-5","O5","Approximate","A28",,,"quinoline, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2062","CSc1ccnc2ccccc12","InChI=1S/C10H9NS/c1-12-10-6-7-11-9-5-3-2-4-8(9)10/h2-7H,1H3","pKaH1",5.85,20,"C=2.5x10-5","O5","Approximate","A28",,,"quinoline, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2063","CSc1cccc2ncccc12","InChI=1S/C10H9NS/c1-12-10-6-2-5-9-8(10)4-3-7-11-9/h2-7H,1H3","pKaH1",4.46,20,"C=2.5x10-5","O5","Approximate","A28",,,"quinoline, 5-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2064","CSc1ccc2ncccc2c1","InChI=1S/C10H9NS/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3","pKaH1",4.71,20,"C=2.5x10-5","O5","Approximate","A28",,,"quinoline, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2065","CSc1cccc2cccnc12","InChI=1S/C10H9NS/c1-12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3","pKaH1",3.46,20,"C=2.5x10-5","O5","Approximate","A28",,,"quinoline, 8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2066","O=[N+]([O-])c1cnc2ccccc2c1","InChI=1S/C9H6N2O2/c12-11(13)8-5-7-3-1-2-4-9(7)10-6-8/h1-6H","pKaH1",1.03,25,"In aq. H2SO4 solutions","O6","Approximate","B144",,,"quinoline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin2067","O=[N+]([O-])c1cccc2ncccc12","InChI=1S/C9H6N2O2/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8/h1-6H","pKaH1",2.69,20,"C=4x10-5","O5","Approximate","A72",,,"quinoline, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2068","O=[N+]([O-])c1ccc2ncccc2c1","InChI=1S/C9H6N2O2/c12-11(13)8-3-4-9-7(6-8)2-1-5-10-9/h1-6H","pKaH1",2.72,20,"C=4x10-5","O5","Approximate","A72",,,"quinoline, 6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2069","O=[N+]([O-])c1ccc2cccnc2c1","InChI=1S/C9H6N2O2/c12-11(13)8-4-3-7-2-1-5-10-9(7)6-8/h1-6H","pKaH1",2.4,20,"C=8x10-5","O5","Approximate","A72",,,"quinoline, 7-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2070","O=[N+]([O-])c1cccc2cccnc12","InChI=1S/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H","pKaH1",2.55,20,"C=1.5x10-4","O5","Approximate","A72",,,"quinoline, 8-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2071","c1ccc2c(c1)CCCN2","InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2","pKaH1",5.03,"not_stated","C=0.002, as hydrochloride","E","Uncertain","K3",,,"quinoline, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2072","Oc1cccc2c1NCCC2","InChI=1S/C9H11NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2","pKaH1",5.5,20,"Estimated from results for 50% ethanol solutions",,"Uncertain","A44",,,"quinoline, 1,2,3,4-tetrahydro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"ethanol" +"perrin2072","Oc1cccc2c1NCCC2","InChI=1S/C9H11NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2","pKa1",9.4,20,"Estimated from results for 50% ethanol solutions",,"Uncertain","A44",,,"quinoline, 1,2,3,4-tetrahydro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"ethanol" +"perrin2073","FC(F)(F)c1cccc2ncccc12","InChI=1S/C10H6F3N/c11-10(12,13)8-4-1-5-9-7(8)3-2-6-14-9/h1-6H","pKb",10.9,,"No details","E, quinh.","Uncertain","P45",,,"quinoline, 5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin2074","FC(F)(F)c1ccc2cccnc2c1","InChI=1S/C10H6F3N/c11-10(12,13)8-4-3-7-2-1-5-14-9(7)6-8/h1-6H","pKb",10.84,,"No details","E, quinh.","Uncertain","P45",,,"quinoline, 7-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin2075","Cc1cc2cccc(C)c2nc1C","InChI=1S/C12H13N/c1-8-5-4-6-11-7-9(2)10(3)13-12(8)11/h4-7H,1-3H3","pKaH1",4.42,25,"From hydrolysis of perchlorate, quinhydrone electrode","E3a","Uncertain","F11",,,"quinoline, 2,3,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2076","Cc1cc(C)c2cccc(C)c2n1","InChI=1S/C12H13N/c1-8-5-4-6-11-9(2)7-10(3)13-12(8)11/h4-7H,1-3H3","pKaH1",4.48,25,"From hydrolysis of perchlorate, quinhydrone electrode","E3a","Uncertain","F11",,,"quinoline, 2,4,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2079","CN1CC(=O)Cc2ccccc21","InChI=1S/C10H11NO/c1-11-7-9(12)6-8-4-2-3-5-10(8)11/h2-5H,6-7H2,1H3","pKaH1",5.39,20,"C=0.01","E3bg","Approximate","M29",,,"1-Methyl-3-quinolone","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2082","ON=Cc1ccnc2ccccc12","InChI=1S/C10H8N2O/c13-12-7-8-5-6-11-10-4-2-1-3-9(8)10/h1-7,13H","pKaH1",4.52,20,"C=10-4, 0.01M acetate and borate buffers","O5","Approximate","M31",,,"Quinoline-4-aldoxime","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2082","ON=Cc1ccnc2ccccc12","InChI=1S/C10H8N2O/c13-12-7-8-5-6-11-10-4-2-1-3-9(8)10/h1-7,13H","pKa1",10.46,20,"C=10-4, 0.01M acetate and borate buffers","O5","Approximate","M31",,,"Quinoline-4-aldoxime","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2084","[O-][n+]1cccc2ccccc21","InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H","pKaH1",0.7,,,"O",,"K63",,,"Quinoline 1-oxide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2085","Nc1cc[n+]([O-])c2ccccc12","InChI=1S/C9H8N2O/c10-8-5-6-11(12)9-4-2-1-3-7(8)9/h1-6H,10H2","pKaH2",-6.55,,"In aq. H2SO4 solutions","O",,"H50",,,"Quinoline 1-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2086","[O-][n+]1c(O)ccc2ccccc21","InChI=1S/C9H7NO2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11H","pKaH1","<1",20,,"E3bg","Uncertain","A52",,,"Quinoline 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2086","[O-][n+]1c(O)ccc2ccccc21","InChI=1S/C9H7NO2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11H","pKa1",6.89,20,,"E3bg","Approximate","A52",,,"Quinoline 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2087","C1CN2CCC1CC2","InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2","pKaH1",11.49,0,"I not given, ""mixed"" constant","E3dg","Uncertain","P10",,,"Quinuclidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2087","C1CN2CCC1CC2","InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2","pKaH1",10.65,22,"No details",,"Uncertain","W20",,,"Quinuclidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2087","C1CN2CCC1CC2","InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2","pKaH1",10.95,25,"No details",,"Uncertain","G58",,,"Quinuclidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2088","NC(=O)C1CN2CCC1CC2","InChI=1S/C8H14N2O/c9-8(11)7-5-10-3-1-6(7)2-4-10/h6-7H,1-5H2,(H2,9,11)","pKaH1",9.67,25,"No details",,"Uncertain","G58",,,"quinuclidine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2089","N#CC1CN2CCC1CC2","InChI=1S/C8H12N2/c9-5-8-6-10-3-1-7(8)2-4-10/h7-8H,1-4,6H2","pKaH1",7.81,25,"No details",,"Uncertain","G58",,,"quinuclidine, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2090","CN(C)c1ccc(C2CN3CCC2CC3)cc1","InChI=1S/C15H22N2/c1-16(2)14-5-3-12(4-6-14)15-11-17-9-7-13(15)8-10-17/h3-6,13,15H,7-11H2,1-2H3","pKaH1",10.29,25,"No details",,"Uncertain","G58",,,"quinuclidine, 3-(4-dimethylaminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2091","COC(=O)C1CN2CCC1CC2","InChI=1S/C9H15NO2/c1-12-9(11)8-6-10-4-2-7(8)3-5-10/h7-8H,2-6H2,1H3","pKaH1",9.4,25,"No details",,"Uncertain","G58",,,"quinuclidine, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2092","c1ccc(C2CN3CCC2CC3)cc1","InChI=1S/C13H17N/c1-2-4-11(5-3-1)13-10-14-8-6-12(13)7-9-14/h1-5,12-13H,6-10H2","pKaH1",10.23,25,"No details",,"Uncertain","G58",,,"quinuclidine, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2101","c1ccc2[nH]cnc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","pKaH1",5.532,25,"I=0.004 to 0.008","E3bh","Reliable","S29",," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136","Benzimidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2101","c1ccc2[nH]cnc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","pKaH1",5.68,20,"I=0.15, concentration constant",,"Approximate","H40",," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136","Benzimidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2101","c1ccc2[nH]cnc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","pKaH1",5.48,20,"C=0.025","E3bg","Approximate","A39",," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136","Benzimidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2101","c1ccc2[nH]cnc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","pKa1",12.3,20,"C=0.025","E3bg","Uncertain","A39",," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136","Benzimidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2101","c1ccc2[nH]cnc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","pKaH1",5.55,25,"Self buffers, I<10-4","O5","Approximate","W4",," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136","Benzimidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2101","c1ccc2[nH]cnc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","pKa1",12.78,25,"From hydrolytic equilibria","O7, R4","Uncertain","W4",," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136","Benzimidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2101","c1ccc2[nH]cnc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","pKaH1",5.53,18,"C=0.01","E3bg","Approximate","D14",," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136","Benzimidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","18+1", +"perrin2101","c1ccc2[nH]cnc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","pKaH1",5.48,25,"C=0.01","E3bg","Approximate","D14",," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136","Benzimidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+1", +"perrin2101","c1ccc2[nH]cnc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","pKaH1",5.43,25,"C=0.01","E",,"P7",," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136","Benzimidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2101","c1ccc2[nH]cnc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","pKa1",11.7,25,"C=0.01","E",,"P7",," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136","Benzimidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2101","c1ccc2[nH]cnc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","pKb1",8.6,,"C=0.01","E",,"E15",," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136","Benzimidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"B",, +"perrin2101","c1ccc2[nH]cnc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","pKa1",12.7,,"C=0.01","E",,"E15",," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136","Benzimidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2101","c1ccc2[nH]cnc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","pKaH1",6,4,"I=0.16 (NaNO3) fH+ assumed equal to 0.81","E3dg","Uncertain","L5",," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136","Benzimidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","4+1", +"perrin2101","c1ccc2[nH]cnc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","pKaH1",5.58,25,"I=0.16 (NaNO3) fH+ assumed equal to 0.81","E3dg","Uncertain","L5",," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136","Benzimidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2101","c1ccc2[nH]cnc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","pKaH1",5.36,35,"I=0.16 (NaNO3) fH+ assumed equal to 0.81","E3dg","Uncertain","L5",," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136","Benzimidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2102","Nc1nc2ccccc2[nH]1","InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)","pKaH1",7.51,20,"C=0.007","E3bg","Approximate","A39",,,"benzimidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2103","Nc1cccc2[nH]cnc12","InChI=1S/C7H7N3/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,8H2,(H,9,10)","pKb1",8.7,,,"E",,"E15",,,"benzimidazole, 4-amino-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin2103","Nc1cccc2[nH]cnc12","InChI=1S/C7H7N3/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,8H2,(H,9,10)","pKb2",12.5,,,"E",,"E15",,,"benzimidazole, 4-amino-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin2104","Nc1ccc2[nH]cnc2c1","InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)","pKaH2",3.04,25,"C=0.005, as dihydrochloride","E3bg","Approximate","D14",,,"benzimidazole, 5-amino-","['manual_inconsistent']",1,,"perrin",,"AH","25+1", +"perrin2104","Nc1ccc2[nH]cnc2c1","InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)","pKaH1",6.07,25,"C=0.005, as dihydrochloride","E3bg","Approximate","D14",,,"benzimidazole, 5-amino-","['manual_inconsistent']",1,,"perrin",,"AH","25+1", +"perrin2104","Nc1ccc2[nH]cnc2c1","InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)","pKb2",10.7,,"C=0.005, as dihydrochloride","E",,"E15",,,"benzimidazole, 5-amino-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin2104","Nc1ccc2[nH]cnc2c1","InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)","pKb1",7.4,,"C=0.005, as dihydrochloride","E",,"E15",,,"benzimidazole, 5-amino-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin2104","Nc1ccc2[nH]cnc2c1","InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)","pKa1",11.2,,"C=0.005, as dihydrochloride","E",,"E15",,,"benzimidazole, 5-amino-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2105","Nc1cccc2[nH]c(Cc3ccccc3)nc12","InChI=1S/C14H13N3/c15-11-7-4-8-12-14(11)17-13(16-12)9-10-5-2-1-3-6-10/h1-8H,9,15H2,(H,16,17)","pKb1",8.6,,,"E",,"E13",,,"benzimidazole, 4-amino-2-benzyl-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin2105","Nc1cccc2[nH]c(Cc3ccccc3)nc12","InChI=1S/C14H13N3/c15-11-7-4-8-12-14(11)17-13(16-12)9-10-5-2-1-3-6-10/h1-8H,9,15H2,(H,16,17)","pKb2",11.9,,,"E",,"E13",,,"benzimidazole, 4-amino-2-benzyl-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin2106","Nc1ccc2[nH]c(Cc3ccccc3)nc2c1","InChI=1S/C14H13N3/c15-11-6-7-12-13(9-11)17-14(16-12)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2,(H,16,17)","pKb1",7.6,,,"E",,"E13",,,"benzimidazole, 5-amino-2-benzyl-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin2106","Nc1ccc2[nH]c(Cc3ccccc3)nc2c1","InChI=1S/C14H13N3/c15-11-6-7-12-13(9-11)17-14(16-12)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2,(H,16,17)","pKb2",10.7,,,"E",,"E13",,,"benzimidazole, 5-amino-2-benzyl-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin2107","Cc1nc2cccc(N)c2n1C","InChI=1S/C9H11N3/c1-6-11-8-5-3-4-7(10)9(8)12(6)2/h3-5H,10H2,1-2H3","pKaH1",6.66,,,"E3",,"E14",,,"benzimidazole, 4-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2107","Cc1nc2cccc(N)c2n1C","InChI=1S/C9H11N3/c1-6-11-8-5-3-4-7(10)9(8)12(6)2/h3-5H,10H2,1-2H3","pKaH2",2.35,,,"E3",,"E14",,,"benzimidazole, 4-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2108","Cc1nc2cc(N)ccc2n1C","InChI=1S/C9H11N3/c1-6-11-8-5-7(10)3-4-9(8)12(6)2/h3-5H,10H2,1-2H3","pKaH1",7,,,"E3",,"E14",,,"benzimidazole, 5-amino-1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2108","Cc1nc2cc(N)ccc2n1C","InChI=1S/C9H11N3/c1-6-11-8-5-7(10)3-4-9(8)12(6)2/h3-5H,10H2,1-2H3","pKaH2",3.38,,,"E3",,"E14",,,"benzimidazole, 5-amino-1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2109","NCCn1cnc2ccccc21","InChI=1S/C9H11N3/c10-5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6,10H2","pKaH1",8.2,20,"C=0.005, as dihydrochloride","E3bg","Approximate","A18",,,"benzimidazole, (2-aminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2109","NCCn1cnc2ccccc21","InChI=1S/C9H11N3/c10-5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6,10H2","pKaH2",4.27,20,"C=0.005, as dihydrochloride","E3bg","Approximate","A18",,,"benzimidazole, (2-aminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2110","NCc1nc2ccccc2[nH]1","InChI=1S/C8H9N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2,(H,10,11)","pKaH1",7.69,20,"I=0.1 (KCl)","E1ch","Approximate","I13",,,"benzimidazole, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2110","NCc1nc2ccccc2[nH]1","InChI=1S/C8H9N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2,(H,10,11)","pKaH2",3.46,20,"I=0.1 (KCl)","E1ch","Approximate","I13",,,"benzimidazole, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2111","Cc1nc2c(N)cccc2[nH]1","InChI=1S/C8H9N3/c1-5-10-7-4-2-3-6(9)8(7)11-5/h2-4H,9H2,1H3,(H,10,11)","pKb1",8.1,,,"E",,"E13",,,"benzimidazole, 4-amino-2-methyl-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin2111","Cc1nc2c(N)cccc2[nH]1","InChI=1S/C8H9N3/c1-5-10-7-4-2-3-6(9)8(7)11-5/h2-4H,9H2,1H3,(H,10,11)","pKb2",12.3,,,"E",,"E13",,,"benzimidazole, 4-amino-2-methyl-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin2112","Cn1cnc2cccc(N)c21","InChI=1S/C8H9N3/c1-11-5-10-7-4-2-3-6(9)8(7)11/h2-5H,9H2,1H3","pKaH1",5.79,,,"E3",,"E14",,,"benzimidazole, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2112","Cn1cnc2cccc(N)c21","InChI=1S/C8H9N3/c1-11-5-10-7-4-2-3-6(9)8(7)11/h2-5H,9H2,1H3","pKaH2",2.36,,,"E3",,"E14",,,"benzimidazole, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2113","Cn1cnc2cc(N)ccc21","InChI=1S/C8H9N3/c1-11-5-10-7-4-6(9)2-3-8(7)11/h2-5H,9H2,1H3","pKaH1",6.31,25,"C=0.01, as dihydrochloride","E3bg","Approximate","D14",,,"benzimidazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+1", +"perrin2113","Cn1cnc2cc(N)ccc21","InChI=1S/C8H9N3/c1-11-5-10-7-4-6(9)2-3-8(7)11/h2-5H,9H2,1H3","pKaH2",2.86,25,"C=0.01, as dihydrochloride","E3bg","Approximate","D14",,,"benzimidazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+1", +"perrin2113","Cn1cnc2cc(N)ccc21","InChI=1S/C8H9N3/c1-11-5-10-7-4-6(9)2-3-8(7)11/h2-5H,9H2,1H3","pKaH1",6.21,,"C=0.01, as dihydrochloride","E3",,"E14",,,"benzimidazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2113","Cn1cnc2cc(N)ccc21","InChI=1S/C8H9N3/c1-11-5-10-7-4-6(9)2-3-8(7)11/h2-5H,9H2,1H3","pKaH2",3.29,,"C=0.01, as dihydrochloride","E3",,"E14",,,"benzimidazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2114","Cc1nc2cc(N)ccc2[nH]1","InChI=1S/C8H9N3/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,9H2,1H3,(H,10,11)","pKaH1",6.77,25,"C=0.005, as dihydrochloride","E3bg","Approximate","D14",,,"benzimidazole, 5-amino-2-methyl-","['manual_inconsistent']",1,,"perrin",,"AH","25+1", +"perrin2114","Cc1nc2cc(N)ccc2[nH]1","InChI=1S/C8H9N3/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,9H2,1H3,(H,10,11)","pKaH2",3.42,25,"C=0.005, as dihydrochloride","E3bg","Approximate","D14",,,"benzimidazole, 5-amino-2-methyl-","['manual_inconsistent']",1,,"perrin",,"AH","25+1", +"perrin2114","Cc1nc2cc(N)ccc2[nH]1","InChI=1S/C8H9N3/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,9H2,1H3,(H,10,11)","pKb1",7.1,,"C=0.005, as dihydrochloride","E",,"E14",,,"benzimidazole, 5-amino-2-methyl-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin2114","Cc1nc2cc(N)ccc2[nH]1","InChI=1S/C8H9N3/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,9H2,1H3,(H,10,11)","pKb2",11.2,,"C=0.005, as dihydrochloride","E",,"E14",,,"benzimidazole, 5-amino-2-methyl-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin2119","c1ccc(Cc2nc3ccccc3[nH]2)cc1","InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)","pKb1",8.9,,,"E",,"E15",,,"benzimidazole, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"B",, +"perrin2119","c1ccc(Cc2nc3ccccc3[nH]2)cc1","InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)","pKaH2",12.7,,,"E",,"E15",,,"benzimidazole, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2120","Cc1ccc2nc(Cc3ccccc3)[nH]c2c1","InChI=1S/C15H14N2/c1-11-7-8-13-14(9-11)17-15(16-13)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,16,17)","pKb1",8,,,"E",,"E15",,,"benzimidazole, 2-benzyl-6-methyl-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin2120","Cc1ccc2nc(Cc3ccccc3)[nH]c2c1","InChI=1S/C15H14N2/c1-11-7-8-13-14(9-11)17-15(16-13)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,16,17)","pKaH2",11.2,,,"E",,"E15",,,"benzimidazole, 2-benzyl-6-methyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2121","CCCCn1cnc2ccccc21","InChI=1S/C11H14N2/c1-2-3-8-13-9-12-10-6-4-5-7-11(10)13/h4-7,9H,2-3,8H2,1H3","pKaH1",5.29,25,"C=0.004","E3bg","Approximate","D14",,,"benzimidazole, 1-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+1", +"perrin2122","Clc1nc2ccccc2[nH]1","InChI=1S/C7H5ClN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)","pKb1",11.4,9.6,,"E",,"E15",,,"benzimidazole, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"B",, +"perrin2122","Clc1nc2ccccc2[nH]1","InChI=1S/C7H5ClN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)","pKaH2",9.6,9.6,,"E",,"E15",,,"benzimidazole, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2124","N#CCCn1cnc2ccccc21","InChI=1S/C10H9N3/c11-6-3-7-13-8-12-9-4-1-2-5-10(9)13/h1-2,4-5,8H,3,7H2","pKb",9.7,,,"E",,"E15",,,"benzimidazole, 1-cyanoethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin2125","Cc1nc2ccccc2n1CCC#N","InChI=1S/C11H11N3/c1-9-13-10-5-2-3-6-11(10)14(9)8-4-7-12/h2-3,5-6H,4,8H2,1H3","pKb",8.3,,,"E",,"E15",,,"benzimidazole, 1-cyanoethyl-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin2126","Cc1nc2cc(N)c(N)cc2[nH]1","InChI=1S/C8H10N4/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,9-10H2,1H3,(H,11,12)","pKb1",11.9,,,"E",,"E15",,,"benzimidazole, 5,6-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin2126","Cc1nc2cc(N)c(N)cc2[nH]1","InChI=1S/C8H10N4/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,9-10H2,1H3,(H,11,12)","pKb2",10.7,,,"E",,"E15",,,"benzimidazole, 5,6-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin2126","Cc1nc2cc(N)c(N)cc2[nH]1","InChI=1S/C8H10N4/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,9-10H2,1H3,(H,11,12)","pKb3",6.5,,,"E",,"E15",,,"benzimidazole, 5,6-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin2126","Cc1nc2cc(N)c(N)cc2[nH]1","InChI=1S/C8H10N4/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,9-10H2,1H3,(H,11,12)","pKaH4",10.9,,,"E",,"E15",,,"benzimidazole, 5,6-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2127","CCN(CC)CCc1nc2ccccc2[nH]1","InChI=1S/C13H19N3/c1-3-16(4-2)10-9-13-14-11-7-5-6-8-12(11)15-13/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)","pKb1",11.3,,,"E",,"E15",,,"benzimidazole, 2-diethylaminoethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin2127","CCN(CC)CCc1nc2ccccc2[nH]1","InChI=1S/C13H19N3/c1-3-16(4-2)10-9-13-14-11-7-5-6-8-12(11)15-13/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)","pKb2",6.2,,,"E",,"E15",,,"benzimidazole, 2-diethylaminoethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin2127","CCN(CC)CCc1nc2ccccc2[nH]1","InChI=1S/C13H19N3/c1-3-16(4-2)10-9-13-14-11-7-5-6-8-12(11)15-13/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)","pKaH3",12.1,,,"E",,"E15",,,"benzimidazole, 2-diethylaminoethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2128","Cc1nc2ccccc2n1C","InChI=1S/C9H10N2/c1-7-10-8-5-3-4-6-9(8)11(7)2/h3-6H,1-2H3","pKaH1",6.55,,,"E3",,"E14",,,"benzimidazole, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2129","Cc1ccc2nc(C)[nH]c2c1","InChI=1S/C9H10N2/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3-5H,1-2H3,(H,10,11)","pKb1",8,,,"E",,"E15",,,"benzimidazole, 2,6-dimethyl-","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin2129","Cc1ccc2nc(C)[nH]c2c1","InChI=1S/C9H10N2/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3-5H,1-2H3,(H,10,11)","pKaH2",11.2,,,"E",,"E15",,,"benzimidazole, 2,6-dimethyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2130","Cc1cc2nc[nH]c2cc1C","InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)","pKaH1",5.96,25,"C=0.002","E3bg","Approximate","D14",,,"benzimidazole, 5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+1", +"perrin2130","Cc1cc2nc[nH]c2cc1C","InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)","pKaH1",6.09,20,"C=0.002","E3bg","Approximate","B119",,,"benzimidazole, 5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2130","Cc1cc2nc[nH]c2cc1C","InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)","pKa1",12.52,20,"No details","E3bg","Uncertain","B119",,,"benzimidazole, 5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2131","CN(C)c1nc2ccccc2[nH]1","InChI=1S/C9H11N3/c1-12(2)9-10-7-5-3-4-6-8(7)11-9/h3-6H,1-2H3,(H,10,11)","pKb1",6.6,,,"E",,"E15",,,"benzimidazole, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"B",, +"perrin2131","CN(C)c1nc2ccccc2[nH]1","InChI=1S/C9H11N3/c1-12(2)9-10-7-5-3-4-6-8(7)11-9/h3-6H,1-2H3,(H,10,11)","pKaH2",11.5,,,"E",,"E15",,,"benzimidazole, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2132","Cc1nc2cc([N+](=O)[O-])ccc2n1C","InChI=1S/C9H9N3O2/c1-6-10-8-5-7(12(13)14)3-4-9(8)11(6)2/h3-5H,1-2H3","pKaH1",4.4,25,"In mono-, di-, and tri-chloroacetate buffers","O5","Approximate","R19",,,"benzimidazole, 1,2-dimethyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2133","Cc1nc2ccc([N+](=O)[O-])cc2n1C","InChI=1S/C9H9N3O2/c1-6-10-8-4-3-7(12(13)14)5-9(8)11(6)2/h3-5H,1-2H3","pKaH1",4.2,25,"In mono-, di-, and trichloracetate buffers","O5","Approximate","R19",,,"benzimidazole, 1,2-dimethyl-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2134","Cc1cc2ncn([C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2cc1C","InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(17)5-20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14-/m1/s1","pKaH1",4.68,25,"C=0.002","E3bg","Approximate","D14",,,"5,6-dimethyl-1-β-D-ribopyranosyl, - Benzimidazole-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH","25+1", +"perrin2135","CCn1cnc2ccccc21","InChI=1S/C9H10N2/c1-2-11-7-10-8-5-3-4-6-9(8)11/h3-7H,2H2,1H3","pKaH1",5.59,25,"C=0.01","E3bg","Approximate","D14",,,"benzimidazole, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+1", +"perrin2135","CCn1cnc2ccccc21","InChI=1S/C9H10N2/c1-2-11-7-10-8-5-3-4-6-9(8)11/h3-7H,2H2,1H3","pKaH1",5.67,25,"C=0.008, as hydrochloride","E3bg","Approximate","D14",,,"benzimidazole, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+1", +"perrin2136","CCc1nc2ccccc2[nH]1","InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)","pKaH1",6.18,25,"C=0.002","E3bg","Approximate","D14",,,"benzimidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2136","CCc1nc2ccccc2[nH]1","InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)","pKaH1",6.9,4,"I=0.16(NaNO3), fH+ assumed equal to 0.81","E3d","Uncertain","L5",,,"benzimidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","4+1", +"perrin2136","CCc1nc2ccccc2[nH]1","InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)","pKaH1",6.27,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81","E3d","Uncertain","L5",,,"benzimidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2136","CCc1nc2ccccc2[nH]1","InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)","pKaH1",6.14,35,"I=0.16(NaNO3), fH+ assumed equal to 0.81","E3d","Uncertain","L5",,,"benzimidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2137","OC[C@H]1O[C@@H](n2cnc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O","InChI=1S/C13H16N2O5/c16-5-9-10(17)11(18)12(19)13(20-9)15-6-14-7-3-1-2-4-8(7)15/h1-4,6,9-13,16-19H,5H2/t9-,10-,11+,12-,13-/m1/s1","pKaH1",3.97,25,"C=0.01, as hydrochloride","E3bg","Approximate","D14",,,"benzimidazole, 1-β-D-glucopyranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+1", +"perrin2138","Cc1cc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1C","InChI=1S/C15H20N2O5/c1-7-3-9-10(4-8(7)2)17(6-16-9)15-14(21)13(20)12(19)11(5-18)22-15/h3-4,6,11-15,18-21H,5H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1","pKaH1",4.6,25,"C=0.007","E3bg","Approximate","D14",,,"benzimidazole, 1-β-D-glucopyranosyl-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+1", +"perrin2139","Cc1ccc2c(c1)ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI=1S/C14H18N2O5/c1-7-2-3-9-8(4-7)15-6-16(9)14-13(20)12(19)11(18)10(5-17)21-14/h2-4,6,10-14,17-20H,5H2,1H3/t10-,11-,12+,13-,14-/m1/s1","pKaH1",4.29,25,"C=0.006","E3bg","Approximate","D14",,,"benzimidazole, 1-β-D-glucopyranosyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+1", +"perrin2140","Oc1nc2ccccc2[nH]1","InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)","pKb1",11.6,,"C=5x10-5","E",,"E15",,,"benzimidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin2140","Oc1nc2ccccc2[nH]1","InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)","pKa1",12.7,,"C=5x10-5","E",,"E15",,,"benzimidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2140","Oc1nc2ccccc2[nH]1","InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)","pKaH1",-1.7,20,"C=10-4, in aq. H2SO4 solutions","O6","Uncertain","B113",,,"benzimidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2140","Oc1nc2ccccc2[nH]1","InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)","pKa1",11.99,20,"C=5x10-5","O5","Approximate","B113",,,"benzimidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2141","OCCn1cnc2ccccc21","InChI=1S/C9H10N2O/c12-6-5-11-7-10-8-3-1-2-4-9(8)11/h1-4,7,12H,5-6H2","pKaH1",5.26,25,"C=0.01","E3bg","Approximate","D14",,,"benzimidazole, 1-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+1", +"perrin2142","OCn1cnc2ccccc21","InChI=1S/C8H8N2O/c11-6-10-5-9-7-3-1-2-4-8(7)10/h1-5,11H,6H2","pKaH1",5.41,25,"C=0.01","E3bg","Approximate","D14",,,"benzimidazole, 1-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+1", +"perrin2143","OCc1nc2ccccc2[nH]1","InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)","pKb1",8.4,,"I=0.16(NaNO3), fH+ assumed equal to 0.81","E",,"E15",,,"benzimidazole, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin2143","OCc1nc2ccccc2[nH]1","InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)","pKa1",10.6,,"I=0.16(NaNO3), fH+ assumed equal to 0.81","E",,"E15",,,"benzimidazole, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2143","OCc1nc2ccccc2[nH]1","InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)","pKaH1",5.4,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81","E3d","Uncertain","L5",,,"benzimidazole, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2143","OCc1nc2ccccc2[nH]1","InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)","pKa1",11.55,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81","E3d","Uncertain","L5",,,"benzimidazole, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2144","Cn1c(CO)nc2ccccc21","InChI=1S/C9H10N2O/c1-11-8-5-3-2-4-7(8)10-9(11)6-12/h2-5,12H,6H2,1H3","pKaH1",5.55,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81","E3d","Uncertain","L5",,,"benzimidazole, 2-hydroxymethyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2144","Cn1c(CO)nc2ccccc21","InChI=1S/C9H10N2O/c1-11-8-5-3-2-4-7(8)10-9(11)6-12/h2-5,12H,6H2,1H3","pKa1",11.45,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81","E3d","Uncertain","L5",,,"benzimidazole, 2-hydroxymethyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2145","CC(C)n1cnc2ccccc21","InChI=1S/C10H12N2/c1-8(2)12-7-11-9-5-3-4-6-10(9)12/h3-8H,1-2H3","pKaH1",5.71,25,"C=0.011","E3bg","Approximate","D14",,,"benzimidazole, 1-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2146","CC(C)c1nc2ccccc2[nH]1","InChI=1S/C10H12N2/c1-7(2)10-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3,(H,11,12)","pKaH1",6.21,25,"C=0.002","E3bg","Approximate","D14",,,"benzimidazole, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2147","COC(=O)Cc1nc2ccccc2[nH]1","InChI=1S/C10H10N2O2/c1-14-10(13)6-9-11-7-4-2-3-5-8(7)12-9/h2-5H,6H2,1H3,(H,11,12)","pKb1",9.4,,,"E",,"E15",,,"benzimidazole, 2-methoxycarbonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin2147","COC(=O)Cc1nc2ccccc2[nH]1","InChI=1S/C10H10N2O2/c1-14-10(13)6-9-11-7-4-2-3-5-8(7)12-9/h2-5H,6H2,1H3,(H,11,12)","pKaH2",11.7,,,"E",,"E15",,,"benzimidazole, 2-methoxycarbonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2148","Cn1cnc2ccccc21","InChI=1S/C8H8N2/c1-10-6-9-7-4-2-3-5-8(7)10/h2-6H,1H3","pKaH1",5.54,25,"C=0.01","E3bg","Approximate","D14",,,"benzimidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+1", +"perrin2148","Cn1cnc2ccccc21","InChI=1S/C8H8N2/c1-10-6-9-7-4-2-3-5-8(7)10/h2-6H,1H3","pKaH1",5.66,25,"C=0.009, as hydrochloride","E3bg","Approximate","D14",,,"benzimidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+1", +"perrin2148","Cn1cnc2ccccc21","InChI=1S/C8H8N2/c1-10-6-9-7-4-2-3-5-8(7)10/h2-6H,1H3","pKaH1",5.57,25,"C=0.009, as hydrochloride","E3",,"E14",,,"benzimidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+1", +"perrin2149","Cc1nc2ccccc2[nH]1","InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)","pKaH1",6.19,25,"I=0.0025 to 0.005","E3bh","Reliable","S29",,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2149","Cc1nc2ccccc2[nH]1","InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)","pKaH1",6.17,25,"C=0.002","E3bg","Approximate","D14",,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+1", +"perrin2149","Cc1nc2ccccc2[nH]1","InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)","pKaH1",6.15,25,"C=0.002","E",,"P7",,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2149","Cc1nc2ccccc2[nH]1","InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)","pKa1",11.48,25,"C=0.002","E",,"P7",,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2149","Cc1nc2ccccc2[nH]1","InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)","pKb1",8.3,,"C=0.002","E",,"E15",,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"B",, +"perrin2149","Cc1nc2ccccc2[nH]1","InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)","pKa1",10.5,,"C=0.002","E",,"E15",,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2149","Cc1nc2ccccc2[nH]1","InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)","pKaH1",6.96,4,"I=0.16(NaNO3), fH+ assumed equal to 0.81","E3d","Uncertain","L5",,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","4+1", +"perrin2149","Cc1nc2ccccc2[nH]1","InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)","pKaH1",6.29,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81","E3d","Uncertain","L5",,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2149","Cc1nc2ccccc2[nH]1","InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)","pKaH1",6.18,35,"I=0.16(NaNO3), fH+ assumed equal to 0.81","E3d","Uncertain","L5",,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2150","Cc1cccc2[nH]cnc12","InChI=1S/C8H8N2/c1-6-3-2-4-7-8(6)10-5-9-7/h2-5H,1H3,(H,9,10)","pKaH1",5.65,25,"C=0.002","E3bg","Approximate","D14",,,"benzimidazole, 4-methyl-","['manual_inconsistent']",1,,"perrin",,"AH","25+1", +"perrin2151","Cc1ccc2[nH]cnc2c1","InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)","pKaH1",5.78,25,"C=0.005","E3bg","Approximate","D14",,,"benzimidazole, 5-methyl-","['manual_inconsistent']",1,,"perrin",,"AH","25+1", +"perrin2152","Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1","InChI=1S/C8H6N4O4/c1-4-9-5-2-7(11(13)14)8(12(15)16)3-6(5)10-4/h2-3H,1H3,(H,9,10)","pKaH1",0.7,,,"E",,"E15",,,"benzimidazole, 2-methyl-5,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2152","Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1","InChI=1S/C8H6N4O4/c1-4-9-5-2-7(11(13)14)8(12(15)16)3-6(5)10-4/h2-3H,1H3,(H,9,10)","pKb2",11.2,,,"E",,"E15",,,"benzimidazole, 2-methyl-5,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin2153","Cn1cnc2c([N+](=O)[O-])cccc21","InChI=1S/C8H7N3O2/c1-10-5-9-8-6(10)3-2-4-7(8)11(12)13/h2-5H,1H3","pKaH1",3.86,25,"In mono-, di-, and trichloroacetate buffers","O5","Approximate","R19",,,"benzimidazole, 1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2154","Cn1cnc2cc([N+](=O)[O-])ccc21","InChI=1S/C8H7N3O2/c1-10-5-9-7-4-6(11(12)13)2-3-8(7)10/h2-5H,1H3","pKaH1",3.4,25,"In mono-, di-, and tri-chloroacetate buffers","O5","Approximate","R19",,,"benzimidazole, 1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2155","Cn1cnc2ccc([N+](=O)[O-])cc21","InChI=1S/C8H7N3O2/c1-10-5-9-7-3-2-6(11(12)13)4-8(7)10/h2-5H,1H3","pKaH1",3.67,25,"In mono-, di-, and tri-chloroacetate buffers","O5","Approximate","R19",,,"benzimidazole, 1-methyl-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2156","Cn1cnc2cccc([N+](=O)[O-])c21","InChI=1S/C8H7N3O2/c1-10-5-9-6-3-2-4-7(8(6)10)11(12)13/h2-5H,1H3","pKaH1",3.25,25,"In mono-, di-, and tri-chloroacetate buffers","O5","Approximate","R19",,,"benzimidazole, 1-methyl-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2157","Cc1nc2cc([N+](=O)[O-])ccc2[nH]1","InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)","pKaH1",4.37,25,"In mono-, di-, and tri-chloroacetate buffers","O5","Approximate","R19",," Note from transcription: Naming for “Benzimidazole, 2-methyl-5-(or 6)-nitro-”","benzimidazole, 2-methyl-5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2157","Cc1nc2cc([N+](=O)[O-])ccc2[nH]1","InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)","pKaH1",4.37,25,"In mono-, di-, and tri-chloroacetate buffers","E",,"P7",," Note from transcription: Naming for “Benzimidazole, 2-methyl-5-(or 6)-nitro-”","benzimidazole, 2-methyl-5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2157","Cc1nc2cc([N+](=O)[O-])ccc2[nH]1","InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)","pKa1",10.42,25,"In mono-, di-, and tri-chloroacetate buffers","E",,"P7",," Note from transcription: Naming for “Benzimidazole, 2-methyl-5-(or 6)-nitro-”","benzimidazole, 2-methyl-5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin2157","Cc1nc2cc([N+](=O)[O-])ccc2[nH]1","InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)","pKb1",9.7,,"In mono-, di-, and tri-chloroacetate buffers","E",,"E15",," Note from transcription: Naming for “Benzimidazole, 2-methyl-5-(or 6)-nitro-”","benzimidazole, 2-methyl-5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin2157","Cc1nc2cc([N+](=O)[O-])ccc2[nH]1","InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)","pKa1",10,,"In mono-, di-, and tri-chloroacetate buffers","E",,"E15",," Note from transcription: Naming for “Benzimidazole, 2-methyl-5-(or 6)-nitro-”","benzimidazole, 2-methyl-5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin2158","Cc1ccc2c(c1)ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O","InChI=1S/C13H16N2O4/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(18)11(17)10(16)5-19-13/h2-4,6,10-13,16-18H,5H2,1H3/t10-,11+,12-,13-/m1/s1","pKaH1",4.15,25,"C=0.0024","E3bg","Approximate","D14",,,"benzimidazole, 5-methyl-1-β-D-xylopyranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+1", +"perrin2159","O=[N+]([O-])c1cccc2[nH]cnc12","InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-7(6)9-4-8-5/h1-4H,(H,8,9)","pKaH1",3.33,25,"In mono-, di-, and tri-chloroacetate buffers","O5","Approximate","R19",," Note from transcription: Naming for “Benzimidazole, 4(7)-nitro-”","benzimidazole, 4(7)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2160","O=[N+]([O-])c1ccc2[nH]cnc2c1","InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)","pKaH1",3.48,25,"In mono-, di-, and tri-chloroacetate buffers","O5","Approximate","R19",," Note from transcription: Naming for “Benzimidazole, 5(6)-nitro-”","benzimidazole, 5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2160","O=[N+]([O-])c1ccc2[nH]cnc2c1","InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)","pKaH1",3.61,25,"In mono-, di-, and tri-chloroacetate buffers","E",,"P7",," Note from transcription: Naming for “Benzimidazole, 5(6)-nitro-”","benzimidazole, 5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2160","O=[N+]([O-])c1ccc2[nH]cnc2c1","InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)","pKa1",10.31,25,"In mono-, di-, and tri-chloroacetate buffers","E",,"P7",," Note from transcription: Naming for “Benzimidazole, 5(6)-nitro-”","benzimidazole, 5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin2160","O=[N+]([O-])c1ccc2[nH]cnc2c1","InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)","pKb1",10,,"In mono-, di-, and tri-chloroacetate buffers","E",,"E15",," Note from transcription: Naming for “Benzimidazole, 5(6)-nitro-”","benzimidazole, 5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin2160","O=[N+]([O-])c1ccc2[nH]cnc2c1","InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)","pKa1",11.2,,"In mono-, di-, and tri-chloroacetate buffers","E",,"E15",," Note from transcription: Naming for “Benzimidazole, 5(6)-nitro-”","benzimidazole, 5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin2162","c1ccc(CCc2nc3ccccc3[nH]2)cc1","InChI=1S/C15H14N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)","pKb1",7.9,,,"E",,"E15",,,"benzimidazole, 2-phenethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin2162","c1ccc(CCc2nc3ccccc3[nH]2)cc1","InChI=1S/C15H14N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)","pKaH2",11.4,,,"E",,"E15",,,"benzimidazole, 2-phenethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2163","c1ccc(-c2nc3ccccc3[nH]2)cc1","InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)","pKaH1",5.23,25,"Self-buffers, I<10-4","O5","Approximate","W4",,,"benzimidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2163","c1ccc(-c2nc3ccccc3[nH]2)cc1","InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)","pKa1",11.91,25,"From hydrolytic equilibria","O7, R4","Approximate","W4",,,"benzimidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2163","c1ccc(-c2nc3ccccc3[nH]2)cc1","InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)","pKb1",9.2,,"From hydrolytic equilibria","E",,"E15",,,"benzimidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"B",, +"perrin2163","c1ccc(-c2nc3ccccc3[nH]2)cc1","InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)","pKa1",12.5,,"From hydrolytic equilibria","E",,"E15",,,"benzimidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2164","C(#Cc1nc2ccccc2[nH]1)c1ccccc1","InChI=1S/C15H10N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-9H,(H,16,17)","pKb1",8.8,,,"E",,"E15",,,"benzimidazole, 2-phenylethynyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin2164","C(#Cc1nc2ccccc2[nH]1)c1ccccc1","InChI=1S/C15H10N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-9H,(H,16,17)","pKaH2",11.3,,,"E",,"E15",,,"benzimidazole, 2-phenylethynyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2165","CCCn1cnc2ccccc21","InChI=1S/C10H12N2/c1-2-7-12-8-11-9-5-3-4-6-10(9)12/h3-6,8H,2,7H2,1H3","pKaH1",5.44,25,"C=0.0051","E3bg","Approximate","D14",,,"benzimidazole, 1-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2166","c1cncc(-c2nc3ccccc3[nH]2)c1","InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)","pKb1",12,,,"E",,"E15",,,"benzimidazole, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"B",, +"perrin2166","c1cncc(-c2nc3ccccc3[nH]2)c1","InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)","pKb2",11.3,,,"E",,"E15",,,"benzimidazole, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"B",, +"perrin2166","c1cncc(-c2nc3ccccc3[nH]2)c1","InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)","pKaH3",11.1,,,"E",,"E15",,,"benzimidazole, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2167","O[C@@H]1[C@@H](O)[C@H](n2cnc3ccccc32)OC[C@H]1O","InChI=1S/C12H14N2O4/c15-9-5-18-12(11(17)10(9)16)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-17H,5H2/t9-,10+,11-,12-/m1/s1","pKaH1",3.89,25,"C=0.01","E3bg","Approximate","D14",,,"benzimidazole, 1-β-D-xylopyranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+1", +"perrin2168","CC1=CC(C)=Nc2ccccc2N1","InChI=1S/C11H12N2/c1-8-7-9(2)13-11-6-4-3-5-10(11)12-8/h3-7,12H,1-2H3","pKaH1",8.98,25,"I=0.10 to 0.11, neutral molecule unstable, continuous flow method used","E3dg","Uncertain","S28",,,"2,3-Benzo-1,4-diazacyclohepta-4,6-diene, 5,7-dimethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2170","Nc1nc2ccccc2s1","InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)","pKaH1",4.48,20,"C=0.007","E3bg","Approximate","A39",,,"benzothiazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2170","Nc1nc2ccccc2s1","InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)","pKaH1",4.3,,"C=0.007",,,"C48",,,"benzothiazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2171","COc1cccc2sc(N)nc12","InChI=1S/C8H8N2OS/c1-11-5-3-2-4-6-7(5)10-8(9)12-6/h2-4H,1H3,(H2,9,10)","pKaH1",4.29,,,,,"C48",,,"benzothiazole, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2172","COc1ccc2sc(N)nc2c1","InChI=1S/C8H8N2OS/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/h2-4H,1H3,(H2,9,10)","pKaH1",4.35,,,,,"C48",,,"benzothiazole, 2-amino-5-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2173","COc1ccc2nc(N)sc2c1","InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)","pKaH1",4.5,,,,,"C48",,,"benzothiazole, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2174","Cc1cccc2sc(N)nc12","InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3,(H2,9,10)","pKaH1",4.7,,,,,"C48",,,"benzothiazole, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2175","Cc1ccc2sc(N)nc2c1","InChI=1S/C8H8N2S/c1-5-2-3-7-6(4-5)10-8(9)11-7/h2-4H,1H3,(H2,9,10)","pKaH1",4.6,,,,,"C48",,,"benzothiazole, 2-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2176","Cc1ccc2nc(N)sc2c1","InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H2,9,10)","pKaH1",4.6,,,,,"C48",,,"benzothiazole, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2177","Cc1cccc2nc(N)sc12","InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)11-8(9)10-6/h2-4H,1H3,(H2,9,10)","pKaH1",4.25,,,,,"C48",,,"benzothiazole, 2-amino-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2178","Oc1cccc2scnc12","InChI=1S/C7H5NOS/c9-5-2-1-3-6-7(5)8-4-10-6/h1-4,9H","pKaH1",1.2,"not_stated","C=3x10-5, I=0.1","O5","Uncertain","F13",," For pKs of substituted 4-hydroxybenzothiazolos in 50%. dioxan, see ref F13","benzothiazole, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2178","Oc1cccc2scnc12","InChI=1S/C7H5NOS/c9-5-2-1-3-6-7(5)8-4-10-6/h1-4,9H","pKa1",8.85,"not_stated","C=3x10-5, I=0.1","O5","Uncertain","F13",," For pKs of substituted 4-hydroxybenzothiazolos in 50%. dioxan, see ref F13","benzothiazole, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2178","Oc1cccc2scnc12","InChI=1S/C7H5NOS/c9-5-2-1-3-6-7(5)8-4-10-6/h1-4,9H","pKaH1",1.3,"not_stated","C=3x10-5, I=0.1","E3bg","Uncertain","F13",," For pKs of substituted 4-hydroxybenzothiazolos in 50%. dioxan, see ref F13","benzothiazole, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2178","Oc1cccc2scnc12","InChI=1S/C7H5NOS/c9-5-2-1-3-6-7(5)8-4-10-6/h1-4,9H","pKa1",8.7,"not_stated","C=3x10-5, I=0.1","E3bg","Uncertain","F13",," For pKs of substituted 4-hydroxybenzothiazolos in 50%. dioxan, see ref F13","benzothiazole, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2179","Nc1nc2ccccc2o1","InChI=1S/C7H6N2O/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)","pKaH1",3.7,20,"C=0.01","E3bg","Approximate","A39",," For pKs of 4-hydroxy- and 4-hydroxy-2-methyl-benzoxazole in 50% dioxan, see ref. L7","benzoxazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2180","C1NCC2CNCC1C2","InChI=1S/C7H14N2/c1-6-2-8-4-7(1)5-9-3-6/h6-9H,1-5H2","pKaH1",10.25,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"Bispidine","['chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH",, +"perrin2183","c1ccc2nnccc2c1","InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H","pKaH1",2.27,20,"C=0.004","E3bg","Approximate","O7",," For pKs of some 4-substituted cinnolines in 50% ethanol see ref. K11","Cinnoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2183","c1ccc2nnccc2c1","InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H","pKaH1",2.37,20,"C=2x10-5","O5","Approximate","A25",," For pKs of some 4-substituted cinnolines in 50% ethanol see ref. K11","Cinnoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2184","Nc1cc2ccccc2nn1","InChI=1S/C8H7N3/c9-8-5-6-3-1-2-4-7(6)10-11-8/h1-5H,(H2,9,11)","pKaH1",3.69,20,"C=0.001","E3bg","Approximate","O7",,,"cinnoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2184","Nc1cc2ccccc2nn1","InChI=1S/C8H7N3/c9-8-5-6-3-1-2-4-7(6)10-11-8/h1-5H,(H2,9,11)","pKaH1",3.7,20,"c not stated","E3bg","Approximate","B35",,,"cinnoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2184","Nc1cc2ccccc2nn1","InChI=1S/C8H7N3/c9-8-5-6-3-1-2-4-7(6)10-11-8/h1-5H,(H2,9,11)","pKaH1",3.61,20,"C=0.002","E3bg","Approximate","A57",,,"cinnoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2185","Nc1cnnc2ccccc12","InChI=1S/C8H7N3/c9-7-5-10-11-8-4-2-1-3-6(7)8/h1-5H,(H2,9,11)","pKaH1",6.81,20,"C=0.006","E3bg","Approximate","A39",,,"cinnoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2185","Nc1cnnc2ccccc12","InChI=1S/C8H7N3/c9-7-5-10-11-8-4-2-1-3-6(7)8/h1-5H,(H2,9,11)","pKaH1",6.83,20,"C=0.0025","E3bg","Approximate","O7",,,"cinnoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2186","Nc1cccc2nnccc12","InChI=1S/C8H7N3/c9-7-2-1-3-8-6(7)4-5-10-11-8/h1-5H,9H2","pKaH1",2.69,20,"C=0.001","E3bg","Uncertain","O7",,,"cinnoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2187","Nc1ccc2nnccc2c1","InChI=1S/C8H7N3/c9-7-1-2-8-6(5-7)3-4-10-11-8/h1-5H,9H2","pKaH1",5.03,20,"C=0.001","E3bg","Approximate","O7",,,"cinnoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2188","Nc1ccc2ccnnc2c1","InChI=1S/C8H7N3/c9-7-2-1-6-3-4-10-11-8(6)5-7/h1-5H,9H2","pKaH1",4.83,20,"C=0.00257","E3bg","Approximate","O7",,,"cinnoline, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2189","Nc1cccc2ccnnc12","InChI=1S/C8H7N3/c9-7-3-1-2-6-4-5-10-11-8(6)7/h1-5H,9H2","pKaH1",3.66,20,"C=0.00257","E3bg","Approximate","O7",,,"cinnoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2190","Nc1cc2cc(Cl)ccc2nn1","InChI=1S/C8H6ClN3/c9-6-1-2-7-5(3-6)4-8(10)12-11-7/h1-4H,(H2,10,12)","pKaH1",3.24,20,"c not stated","E3bg","Approximate","B35",,,"cinnoline, 3-amino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2191","Nc1cc2ccc(Cl)cc2nn1","InChI=1S/C8H6ClN3/c9-6-2-1-5-3-8(10)12-11-7(5)4-6/h1-4H,(H2,10,12)","pKaH1",3.28,20,"c not stated","E3bg","Approximate","B35",,,"cinnoline, 3-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2192","Cn1ncc(=O)c2ccccc21","InChI=1S/C9H8N2O/c1-11-8-5-3-2-4-7(8)9(12)6-10-11/h2-6H,1H3","pKaH1",0.91,20,"C=2.5x10-4, in aq. H2SO4 solutions","O6","Approximate","A29",,,"cinnoline, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2193","Cn1ncc(=S)c2ccccc21","InChI=1S/C9H8N2S/c1-11-8-5-3-2-4-7(8)9(12)6-10-11/h2-6H,1H3","pKaH1",-0.8,20,"C=2x10-5, in aq. H2SO4 solutions","O6","Approximate","A29",,,"cinnoline, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin2194","Oc1cc2ccccc2nn1","InChI=1S/C8H6N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h1-5H,(H,10,11)","pKaH1",0.21,20,"C=2x10-5, in aq. H2SO4 solutions","O6","Approximate","A50",,,"cinnoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2194","Oc1cc2ccccc2nn1","InChI=1S/C8H6N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h1-5H,(H,10,11)","pKa1",8.63,20,"C=0.002, as perchlorate","E3bg","Approximate","O6",,,"cinnoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2194","Oc1cc2ccccc2nn1","InChI=1S/C8H6N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h1-5H,(H,10,11)","pKa1",8.62,20,"c not stated","E3bg","Approximate","B35",,,"cinnoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2195","Oc1cnnc2ccccc12","InChI=1S/C8H6N2O/c11-8-5-9-10-7-4-2-1-3-6(7)8/h1-5H,(H,10,11)","pKaH1",-0.35,20,"C=5x10-5, in aq. H2SO4 solutions","O6","Approximate","A50",,,"cinnoline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2195","Oc1cnnc2ccccc12","InChI=1S/C8H6N2O/c11-8-5-9-10-7-4-2-1-3-6(7)8/h1-5H,(H,10,11)","pKa1",9.3,20,"C=0.01","E3bg","Approximate","A50",,,"cinnoline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","20 (assumed)", +"perrin2196","Oc1cccc2nnccc12","InChI=1S/C8H6N2O/c11-8-3-1-2-7-6(8)4-5-9-10-7/h1-5,11H","pKaH1",1.9,20,"C=0.002, as perchlorate","E3bg","Uncertain","O6",,,"cinnoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2196","Oc1cccc2nnccc12","InChI=1S/C8H6N2O/c11-8-3-1-2-7-6(8)4-5-9-10-7/h1-5,11H","pKa1",7.42,20,"C=0.001, as perchlorate","E3bg","Approximate","O6",,,"cinnoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2197","Oc1ccc2nnccc2c1","InChI=1S/C8H6N2O/c11-7-1-2-8-6(5-7)3-4-9-10-8/h1-5,11H","pKaH1",3.63,20,"C=0.002, as perchlorate","E3bg","Approximate","O6",,,"cinnoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2197","Oc1ccc2nnccc2c1","InChI=1S/C8H6N2O/c11-7-1-2-8-6(5-7)3-4-9-10-8/h1-5,11H","pKa1",7.55,20,"C=0.002, as perchlorate","E3bg","Approximate","O6",,,"cinnoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2198","Oc1ccc2ccnnc2c1","InChI=1S/C8H6N2O/c11-7-2-1-6-3-4-9-10-8(6)5-7/h1-5,11H","pKaH1",3.29,20,"C=0.002, as perchlorate","E3bg","Approximate","O6",,,"cinnoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2198","Oc1ccc2ccnnc2c1","InChI=1S/C8H6N2O/c11-7-2-1-6-3-4-9-10-8(6)5-7/h1-5,11H","pKa1",7.59,20,"C=0.002, as perchlorate","E3bg","Approximate","O6",,,"cinnoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2199","Oc1cccc2ccnnc12","InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H","pKaH1",2.71,20,"C=0.005 (K2)","E3bg","Approximate","A40",,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2199","Oc1cccc2ccnnc12","InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H","pKa1",8.22,20,"C=0.005 (K2)","E3bg","Approximate","A40",,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2199","Oc1cccc2ccnnc12","InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H","pKaH1",2.54,20,"C=0.002, as perchlorate","E3bg","Uncertain","O6",,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2199","Oc1cccc2ccnnc12","InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H","pKa1",8.2,20,"C=0.002, as perchlorate","E3bg","Approximate","O6",,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2199","Oc1cccc2ccnnc12","InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H","pKaH1",2.67,20,"C=0.002, as perchlorate","O5","Approximate","O6",,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2199","Oc1cccc2ccnnc12","InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H","pKaH1",2.86,25,"C=0.008, as perchlorate","E3bg","Uncertain","A56",,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2199","Oc1cccc2ccnnc12","InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H","pKa1",8.35,25,"C=0.008, as perchlorate","E3bg","Uncertain","A56",,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2199","Oc1cccc2ccnnc12","InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H","pKaH1",2.86,14,"I=0.3, taking log f+/- = -0.19","O5","Uncertain","A56",,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2199","Oc1cccc2ccnnc12","InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H","pKa1",8.13,14,"I=0.3, taking log f+/- = -0.19","O5","Uncertain","A56",,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2200","Cc1cnnc2c(O)cccc12","InChI=1S/C9H8N2O/c1-6-5-10-11-9-7(6)3-2-4-8(9)12/h2-5,12H,1H3","pKaH1",3.16,20,"C=0.005 (K1), 0.002 (K2)","E3bg","Approximate","A40",,,"cinnoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2200","Cc1cnnc2c(O)cccc12","InChI=1S/C9H8N2O/c1-6-5-10-11-9-7(6)3-2-4-8(9)12/h2-5,12H,1H3","pKa1",8.36,20,"C=0.005 (K1), 0.002 (K2)","E3bg","Approximate","A40",,,"cinnoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2200","Cc1cnnc2c(O)cccc12","InChI=1S/C9H8N2O/c1-6-5-10-11-9-7(6)3-2-4-8(9)12/h2-5,12H,1H3","pKaH1",3.28,14,"I=0.3, taking log f+/- = -0.19","O5","Uncertain","A56",,,"cinnoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","14+3", +"perrin2200","Cc1cnnc2c(O)cccc12","InChI=1S/C9H8N2O/c1-6-5-10-11-9-7(6)3-2-4-8(9)12/h2-5,12H,1H3","pKa1",8.67,14,"I=0.3, taking log f+/- = -0.19","O5","Uncertain","A56",,,"cinnoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","14+3", +"perrin2201","Sc1cnnc2ccccc12","InChI=1S/C8H6N2S/c11-8-5-9-10-7-4-2-1-3-6(7)8/h1-5H,(H,10,11)","pKaH1",-1.83,20,"C=4x10-5, in aq. H2SO4 solutions","O6","Uncertain","A29",,,"cinnoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2201","Sc1cnnc2ccccc12","InChI=1S/C8H6N2S/c11-8-5-9-10-7-4-2-1-3-6(7)8/h1-5H,(H,10,11)","pKa1",7.13,20,"C=4x10-5","O5","Approximate","A29",,,"cinnoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2202","COc1cnnc2ccccc12","InChI=1S/C9H8N2O/c1-12-9-6-10-11-8-5-3-2-4-7(8)9/h2-6H,1H3","pKaH1",3.15,20,"C=0.033","E3bg","Approximate","A40",,,"cinnoline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2203","CSc1cnnc2ccccc12","InChI=1S/C9H8N2S/c1-12-9-6-10-11-8-5-3-2-4-7(8)9/h2-6H,1H3","pKaH1",3.09,20,"C=5x10-5","O5","Approximate","A29",,,"cinnoline, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2204","c1cc2c(nn1)CCCC2","InChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-6-9-10-8/h5-6H,1-4H2","pKaH1",4.3,17,"C=0.004, no hydrolysis correction","E3d","Uncertain","L29",,,"cinnoline, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2205","Cc1nnc2c(c1C)CCCC2","InChI=1S/C10H14N2/c1-7-8(2)11-12-10-6-4-3-5-9(7)10/h3-6H2,1-2H3","pKaH1",5.41,18.5,"C=0.003","E3d","Uncertain","L29",,,"cinnoline, 5,6,7,8-tetrahydro-3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2206","Cc1cc2c(nn1)CCCC2","InChI=1S/C9H12N2/c1-7-6-8-4-2-3-5-9(8)11-10-7/h6H,2-5H2,1H3","pKaH1",4.96,14.5,"C=0.002","E3d","Uncertain","L29",,,"cinnoline, 5,6,7,8-tetrahydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2207","Cc1cc2c(nn1)CCCCC2","InChI=1S/C10H14N2/c1-8-7-9-5-3-2-4-6-10(9)12-11-8/h7H,2-6H2,1H3","pKaH1",4.92,14.5,"C=0.002","E3d","Uncertain","L29",,,"1,2-Diazabenzocycloheptane, 3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2208","c1cc2c(nn1)CCC2","InChI=1S/C7H8N2/c1-2-6-4-5-8-9-7(6)3-1/h4-5H,1-3H2","pKaH1",4.12,14,"C=0.002","E3d","Uncertain","L29",,,"4,5-Diazaindan","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2209","Cc1nnc2c(c1C)CCC2","InChI=1S/C9H12N2/c1-6-7(2)10-11-9-5-3-4-8(6)9/h3-5H2,1-2H3","pKaH1",5.36,17,"C=0.003","E3d","Uncertain","L29",,,"4,5-Diazaindan, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2210","Cc1cc2c(nn1)CCC2","InChI=1S/C8H10N2/c1-6-5-7-3-2-4-8(7)10-9-6/h5H,2-4H2,1H3","pKaH1",4.93,14.5,"C=0.002, no hydrolysis correction","E3d","Uncertain","L29",,,"4,5-Diazaindan, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2211","c1cnc2cc[nH]c2c1","InChI=1S/C7H6N2/c1-2-6-7(8-4-1)3-5-9-6/h1-5,9H","pKaH1",6.92,20,"C=0.005","E3bg","Approximate","A8",,,"1,4-Diazaindene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2212","c1cc2[nH]ccc2cn1","InChI=1S/C7H6N2/c1-4-9-7-2-3-8-5-6(1)7/h1-5,9H","pKaH1",8.24,20,"C=0.005","E3bg","Approximate","A8",,,"1,5-Diazaindene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2213","c1cc2cc[nH]c2cn1","InChI=1S/C7H6N2/c1-3-8-5-7-6(1)2-4-9-7/h1-5,9H","pKaH1",7.93,20,"C=0.005","E3bg","Approximate","A8",,,"1,6-Diazaindene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2214","c1cnc2[nH]ccc2c1","InChI=1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)","pKaH1",4.57,20,"C=0.005","E3bg","Approximate","A8",,,"1,7-Diazaindene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2215","C1CN2CCCN2C1","InChI=1S/C6H12N2/c1-3-7-5-2-6-8(7)4-1/h1-6H2","pKb",6,"not_stated",,"E3bg","Uncertain","B147",,,"3a,6a-Diazaoctahydropentalene","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"B",, +"perrin2216","c1ccc2[nH]ncc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)","pKaH1",1.22,20,"C=3x10-5, in aq. H2SO4 solutions","O6","Approximate","A8",,,"1H-Indazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin2216","c1ccc2[nH]ncc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)","pKa1",14,20,"C=3x10-5, in aq. H2SO4 solutions","O6","Uncertain","A8",,,"1H-Indazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",,"H2SO4" +"perrin2216","c1ccc2[nH]ncc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)","pKaH1",1.3,20,"C=0.01","E3bg","Uncertain","A39",,,"1H-Indazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2217","Nc1n[nH]c2ccccc12","InChI=1S/C7H7N3/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H3,8,9,10)","pKaH1",3.12,20,"C=0.01","E3bg","Approximate","A39",,,"1H-Indazole, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2218","Nc1cccc2[nH]ncc12","InChI=1S/C7H7N3/c8-6-2-1-3-7-5(6)4-9-10-7/h1-4H,8H2,(H,9,10)","pKaH1",3.26,25,"C=0.01","E3b","Approximate","S86",,,"1H-Indazole, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2219","Nc1ccc2[nH]ncc2c1","InChI=1S/C7H7N3/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,8H2,(H,9,10)","pKaH1",5.12,25,"C=0.01","E3b","Approximate","S86",,,"1H-Indazole, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2220","Nc1ccc2cn[nH]c2c1","InChI=1S/C7H7N3/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,8H2,(H,9,10)","pKaH1",3.99,25,"C=0.01","E3b","Approximate","S86",,,"1H-Indazole, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2221","Nc1cccc2cn[nH]c12","InChI=1S/C7H7N3/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,8H2,(H,9,10)","pKaH1",3.02,25,"C=0.01","E3b","Approximate","S86",,,"1H-Indazole, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2223","c1cnc2cccnc2c1","InChI=1S/C8H6N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1-6H","pKaH1",2.84,20,"C=0.05","E3bg","Approximate","A50",,,"1,5-Naphthyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2224","Oc1ccnc2cccnc12","InChI=1S/C8H6N2O/c11-7-3-5-9-6-2-1-4-10-8(6)7/h1-5H,(H,9,11)","pKaH1",2.81,20,"C=0.01 (K1), 0.005 (K2)","E3bg","Approximate","A40",,,"1,5-Naphthyridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2224","Oc1ccnc2cccnc12","InChI=1S/C8H6N2O/c11-7-3-5-9-6-2-1-4-10-8(6)7/h1-5H,(H,9,11)","pKa1",10.03,20,"C=0.01 (K1), 0.005 (K2)","E3bg","Approximate","A40",,,"1,5-Naphthyridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2225","c1cnc2ccncc2c1","InChI=1S/C8H6N2/c1-2-7-6-9-5-3-8(7)10-4-1/h1-6H","pKaH1",3.76,20,"C=0.003","E3bg","Approximate","A23",,,"1,6-Naphthyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2226","Oc1cncc2cccnc12","InChI=1S/C8H6N2O/c11-7-5-9-4-6-2-1-3-10-8(6)7/h1-5,11H","pKaH1",4.05,20,"C=0.01 (K1), 0.005 (K2)","E3bg","Approximate","A40",,,"1,6-Naphthyridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2226","Oc1cncc2cccnc12","InChI=1S/C8H6N2O/c11-7-5-9-4-6-2-1-3-10-8(6)7/h1-5,11H","pKa1",8.35,20,"C=0.01 (K1), 0.005 (K2)","E3bg","Approximate","A40",,,"1,6-Naphthyridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2227","O=[N+]([O-])c1cnc2ccncc2c1","InChI=1S/C8H5N3O2/c12-11(13)7-3-6-4-9-2-1-8(6)10-5-7/h1-5H","pKaH1",2.32,20,"C=7 X10-5 06","O5","Approximate","A72",,,"1,6-Naphthyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2229","c1cnc2cnccc2c1","InChI=1S/C8H6N2/c1-2-7-3-5-9-6-8(7)10-4-1/h1-6H","pKaH1",3.61,20,"C=0.005","E3bg","Approximate","A23",,,"1,7-Naphthyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2230","Oc1nccc2cccnc12","InChI=1S/C8H6N2O/c11-8-7-6(3-5-10-8)2-1-4-9-7/h1-5H,(H,10,11)","pKaH1",2.53,20,"C=0.1 (K1), 0.01 (K2)","E3bg","Uncertain","A40",,,"1,7-Naphthyridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2230","Oc1nccc2cccnc12","InChI=1S/C8H6N2O/c11-8-7-6(3-5-10-8)2-1-4-9-7/h1-5H,(H,10,11)","pKa1",12.04,20,"C=0.1 (K1), 0.01 (K2)","E3bg","Uncertain","A40",,,"1,7-Naphthyridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2231","c1cnc2ncccc2c1","InChI=1S/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1-6H","pKaH1",3.36,20,"C=0.01","E3bg","Approximate","A31",,,"1,8-Naphthyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2233","c1ccc2cnncc2c1","InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H","pKaH1",3.43,5,"C=0.013","E3bg","Approximate","A39",,,"Phthalazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2233","c1ccc2cnncc2c1","InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H","pKaH1",3.47,20,"C=0.005","E3bg","Approximate","A26",,,"Phthalazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2233","c1ccc2cnncc2c1","InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H","pKaH1",3.47,20,"C=0.005","O",,"F39",,,"Phthalazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2234","Nc1nncc2ccccc12","InChI=1S/C8H7N3/c9-8-7-4-2-1-3-6(7)5-10-11-8/h1-5H,(H2,9,11)","pKaH1",6.57,20,"C=0.007","E3bg","Approximate","A39",,,"phthalazine, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2235","Cn1ncc2ccccc2c1=O","InChI=1S/C9H8N2O/c1-11-9(12)8-5-3-2-4-7(8)6-10-11/h2-6H,1H3","pKaH1",-4.3,20,"C=1.3x10-4, in aq. H2SO4 solutions","O6","Uncertain","A29",,,"phthalazine, 1,2-dihydro-2-methyl-1-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2236","Cn1ncc2ccccc2c1=S","InChI=1S/C9H8N2S/c1-11-9(12)8-5-3-2-4-7(8)6-10-11/h2-6H,1H3","pKaH1",-3.98,20,"C=4x10-5, in aq. H2SO4 solutions","O6","Uncertain","A29",,,"phthalazine, 1,2-dihydro-2-methyl-1-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin2237","Oc1nncc2ccccc12","InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)","pKaH1",-2,20,"C=2x10-4, in aq. H2SO4 solutions","O6","Uncertain","A50",,,"phthalazine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2237","Oc1nncc2ccccc12","InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)","pKa1",11.99,20,"C=0.01","E3bg","Approximate","A50",,,"phthalazine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2238","Sc1nncc2ccccc12","InChI=1S/C8H6N2S/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)","pKaH1",-3.43,20,"C=5x10-5, in aq. H2SO4 solutions","O6","Uncertain","A29",,,"phthalazine, 1-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2238","Sc1nncc2ccccc12","InChI=1S/C8H6N2S/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)","pKa1",9.99,20,"C=0.001","E3bg","Approximate","A29",,,"phthalazine, 1-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2239","COc1nncc2ccccc12","InChI=1S/C9H8N2O/c1-12-9-8-5-3-2-4-7(8)6-10-11-9/h2-6H,1H3","pKaH1",3.73,20,"C=1.5x10-4","O5","Approximate","A29",,,"phthalazine, 1-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2240","Cc1nncc2ccccc12","InChI=1S/C9H8N2/c1-7-9-5-3-2-4-8(9)6-10-11-7/h2-6H,1H3","pKaH1",4.37,20,"C=0.005","E3bg","Approximate","A26",,,"phthalazine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2241","CSc1nncc2ccccc12","InChI=1S/C9H8N2S/c1-12-9-8-5-3-2-4-7(8)6-10-11-9/h2-6H,1H3","pKaH1",3.44,20,"C=2x10-5","O5","Approximate","A29",,,"phthalazine, 1-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2242","c1ccc(-c2nncc3ccccc23)cc1","InChI=1S/C14H10N2/c1-2-6-11(7-3-1)14-13-9-5-4-8-12(13)10-15-16-14/h1-10H","pKaH1",3.51,20,"In 1% ethanol","O",,"F39",,,"phthalazine, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"1% ethanol" +"perrin2243","COc1cc(=O)n2ccccc2n1","InChI=1S/C9H8N2O2/c1-13-8-6-9(12)11-5-3-2-4-7(11)10-8/h2-6H,1H3","pKaH1",1.36,24,"In aq. H2SO4 solutions","O6","Uncertain","K7",,,"pyrido[1,2-a]pyrimidine, 2-methoxy-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1","H2SO4" +"perrin2246","c1ccc2ncncc2c1","InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H","pKaH1",3.43,20,"C=0.07, equilibrium pK, cation hydrates covalently","E3bg","Approximate","A39",," For pKs of some 4-substituted quinazolines in 50% ethanol see ref. K11","Quinazoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2246","c1ccc2ncncc2c1","InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H","pKaH1",3.49,20,"C=0.004, equilibrium pK","E3bg","Approximate","O7",," For pKs of some 4-substituted quinazolines in 50% ethanol see ref. K11","Quinazoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2246","c1ccc2ncncc2c1","InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H","pKaH1(predict)",1.5,20,"Predicted true value for quinazoline (assuming no covalent hydration)",,"Very uncertain","A26",," For pKs of some 4-substituted quinazolines in 50% ethanol see ref. K11","Quinazoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2246","c1ccc2ncncc2c1","InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H","pKaH2(anhydrous)",-5.5,20,"For ""anhydrous"" species, in aq. H2SO4 solutions","O6","Uncertain","A26",," For pKs of some 4-substituted quinazolines in 50% ethanol see ref. K11","Quinazoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin2247","Nc1ncc2ccccc2n1","InChI=1S/C8H7N3/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,10,11)","pKaH1",4.75,20,"C=0.007","E3bg","Approximate","A20",,,"quinazoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2247","Nc1ncc2ccccc2n1","InChI=1S/C8H7N3/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,10,11)","pKaH1",4.81,20,"C=0.001","E3bg","Approximate","O7",,,"quinazoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2248","Nc1ncnc2ccccc12","InChI=1S/C8H7N3/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H,(H2,9,10,11)","pKaH1",5.7,20,"C=0.007","E3bg","Approximate","A39",,,"quinazoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2248","Nc1ncnc2ccccc12","InChI=1S/C8H7N3/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H,(H2,9,10,11)","pKaH1",5.84,20,"C=0.001","E3bg","Approximate","O7",,,"quinazoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2249","Nc1cccc2ncncc12","InChI=1S/C8H7N3/c9-7-2-1-3-8-6(7)4-10-5-11-8/h1-5H,9H2","pKaH1",3.56,20,"C=0.001","E3bg","Approximate","O7",,,"quinazoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2250","Nc1ccc2ncncc2c1","InChI=1S/C8H7N3/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-5H,9H2","pKaH1",3.28,20,"C=0.001","E3bg","Approximate","O7",,,"quinazoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2251","Nc1ccc2cncnc2c1","InChI=1S/C8H7N3/c9-7-2-1-6-4-10-5-11-8(6)3-7/h1-5H,9H2","pKaH1",4.59,20,"C=0.001","E3bg","Approximate","O7",,,"quinazoline, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2252","Nc1cccc2cncnc12","InChI=1S/C8H7N3/c9-7-3-1-2-6-4-10-5-11-8(6)7/h1-5H,9H2","pKaH1",2.8,20,"C=0.001","E3bg","Approximate","O7",,,"quinazoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2253","CC(C)(C)C1NC=Nc2ccccc21","InChI=1S/C12H16N2/c1-12(2,3)11-9-6-4-5-7-10(9)13-8-14-11/h4-8,11H,1-3H3,(H,13,14)","pKaH1",9.36,20,"C=0.005","E3bg","Approximate","A72",,,"quinazoline, 4-t-butyl-3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2254","Clc1ncc2ccccc2n1","InChI=1S/C8H5ClN2/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H","pKaH1",-1.6,20,"C=2.5x10-5","O6","Uncertain","A71",,,"quinazoline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2255","Clc1cccc2ncncc12","InChI=1S/C8H5ClN2/c9-7-2-1-3-8-6(7)4-10-5-11-8/h1-5H","pKaH1",3.73,20,"C=0.005, equilibrium pK, cation hydrates covalently","E3bg","Approximate","A71",,,"quinazoline, 5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2256","Clc1ccc2ncncc2c1","InChI=1S/C8H5ClN2/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-5H","pKaH1",3.53,20,"C=0.0025, equilibrium pK, cation hydrates covalently","E3bg","Approximate","A71",,,"quinazoline, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2257","Clc1ccc2cncnc2c1","InChI=1S/C8H5ClN2/c9-7-2-1-6-4-10-5-11-8(6)3-7/h1-5H","pKaH1",3.25,20,"C=4x10-6, equilibrium pK, cation hydrates covalently","O5","Approximate","A71",,,"quinazoline, 7-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2258","Clc1cccc2cncnc12","InChI=1S/C8H5ClN2/c9-7-3-1-2-6-4-10-5-11-8(6)7/h1-5H","pKaH1",3.28,20,"C=0.005, equilibrium pK, cation hydrates covalently","E3bg","Approximate","A71",,,"quinazoline, 8-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2259","Clc1cc(Cl)c2ncncc2c1","InChI=1S/C8H4Cl2N2/c9-6-1-5-3-11-4-12-8(5)7(10)2-6/h1-4H","pKaH1",3.02,20,"C=5x10-5, equilibrium pK, cation hydrates covalently","O5","Approximate","A71",,,"quinazoline, 6,8-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2260","CCN(CC)CCNc1ncnc2ccccc12","InChI=1S/C14H20N4/c1-3-18(4-2)10-9-15-14-12-7-5-6-8-13(12)16-11-17-14/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,16,17)","pKaH1",7.6,,"No details","E","Uncertain","G3",,,"quinazoline, 4-(2-diethylamino)ethylamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2261","C1=Nc2ccccc2CN1","InChI=1S/C8H8N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-4,6H,5H2,(H,9,10)","pKaH1",9.17,20,"C=0.002","E3bg","Approximate","A26",,,"quinazoline, 3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2262","OC1NC=Nc2ccccc21","InChI=1S/C8H8N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5,8,11H,(H,9,10)","pKaH1",7.77,20,"Rapid flow method, neutral molecule reverts quickly to quinazoline","O5","Uncertain","A27",,,"quinazoline, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2263","CN1Cc2ccccc2N=C1O","InChI=1S/C9H10N2O/c1-11-6-7-4-2-3-5-8(7)10-9(11)12/h2-5H,6H2,1H3,(H,10,12)","pKaH1",7.26,20,"C=2.5x10-4","O5","Approximate","B13",,,"quinazoline, 3,4-dihydro-2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2263","CN1Cc2ccccc2N=C1O","InChI=1S/C9H10N2O/c1-11-6-7-4-2-3-5-8(7)10-9(11)12/h2-5H,6H2,1H3,(H,10,12)","pKaH2",">14.5",20,"C=2.5x10-4","O7","Very uncertain","B13",,,"quinazoline, 3,4-dihydro-2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2264","CN1C=Nc2ccccc2C1O","InChI=1S/C9H10N2O/c1-11-6-10-8-5-3-2-4-7(8)9(11)12/h2-6,9,12H,1H3","pKaH1",7.62,20,"C=0.002","E3bg","Uncertain","A27",,,"quinazoline, 3,4-dihydro-4-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2265","CN1C(S)=NCc2ccccc21","InChI=1S/C9H10N2S/c1-11-8-5-3-2-4-7(8)6-10-9(11)12/h2-5H,6H2,1H3,(H,10,12)","pKaH1",-2.36,20,"In aq. H2SO4 solutions","O6","Uncertain","B13",,,"quinazoline, 1,4-dihydro-2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2265","CN1C(S)=NCc2ccccc21","InChI=1S/C9H10N2S/c1-11-8-5-3-2-4-7(8)6-10-9(11)12/h2-5H,6H2,1H3,(H,10,12)","pKaH2",">14",20,"In aq. H2SO4 solutions","O7","Very uncertain","B13",,,"quinazoline, 1,4-dihydro-2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2266","COC1c2ccccc2N=CN1C","InChI=1S/C10H12N2O/c1-12-7-11-9-6-4-3-5-8(9)10(12)13-2/h3-7,10H,1-2H3","pKaH1",7.66,20,"C=0.004","E3bg","Approximate","A72",,,"quinazoline, 3,4-dihydro-4-methoxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2267","CN1C=NCc2ccccc21","InChI=1S/C9H10N2/c1-11-7-10-6-8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3","pKaH1",9.41,20,"C=0.005","E3bg","Approximate","A26",,,"quinazoline, 1,4-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2268","CC1=Nc2ccccc2CN1","InChI=1S/C9H10N2/c1-7-10-6-8-4-2-3-5-9(8)11-7/h2-5H,6H2,1H3,(H,10,11)","pKaH1",10.14,20,"C=0.005","E3bg","Approximate","A26",,,"quinazoline, 3,4-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2269","CN1C=Nc2ccccc2C1","InChI=1S/C9H10N2/c1-11-6-8-4-2-3-5-9(8)10-7-11/h2-5,7H,6H2,1H3","pKaH1",9.22,20,"C=0.001","E3bg","Approximate","A26",,,"quinazoline, 3,4-dihydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2270","CC1NC=Nc2ccccc21","InChI=1S/C9H10N2/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-7H,1H3,(H,10,11)","pKaH1",9.15,20,,"O5","Approximate","A27",,,"quinazoline, 3,4-dihydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2271","Cn1cnc(=O)c2ccccc21","InChI=1S/C9H8N2O/c1-11-6-10-9(12)7-4-2-3-5-8(7)11/h2-6H,1H3","pKaH1",3.15,20,"C=4.5x10-5","O5","Approximate","A29",,,"quinazoline, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2272","Cn1cc2ccccc2nc1=O","InChI=1S/C9H8N2O/c1-11-6-7-4-2-3-5-8(7)10-9(11)12/h2-6H,1H3","pKaH1",2.15,20,"In aq. HCl solutions","O6","Approximate","B13",,,"quinazoline, 2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin2273","Cn1cnc2ccccc2c1=O","InChI=1S/C9H8N2O/c1-11-6-10-8-5-3-2-4-7(8)9(11)12/h2-6H,1H3","pKaH1",2.18,20,"C=2.7x10-4, in aq. H2SO4 solutions","O6","Approximate","A29",,,"quinazoline, 3,4-dihydro-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2274","Cn1cnc(=S)c2ccccc21","InChI=1S/C9H8N2S/c1-11-6-10-9(12)7-4-2-3-5-8(7)11/h2-6H,1H3","pKaH1",2.96,20,"C=2.5x10-5","O5","Approximate","A29",,,"quinazoline, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2275","Cn1cnc2ccccc2c1=S","InChI=1S/C9H8N2S/c1-11-6-10-8-5-3-2-4-7(8)9(11)12/h2-6H,1H3","pKaH1",1.22,20,"C=2.5x10-5, in aq. H2SO4 solutions","O6","Approximate","A29",,,"quinazoline, 3,4-dihydro-3-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin2276","Oc1nc(O)c2ccccc2n1","InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)","pKaH1",2.5,20,"C=5x10-4","E3bg","Uncertain","A50",,,"quinazoline, 2,4-hydroxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2276","Oc1nc(O)c2ccccc2n1","InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)","pKa1",9.78,20,"C=5x10-4","E3bg","Approximate","A50",,,"quinazoline, 2,4-hydroxy-","['manual_no_smiles']",1,,"perrin",,"A","20 (assumed)", +"perrin2277","Cc1nc(C)c2ccccc2n1","InChI=1S/C10H10N2/c1-7-9-5-3-4-6-10(9)12-8(2)11-7/h3-6H,1-2H3","pKaH1",3.58,20,"C=0.002, equilibrium pK, partial covalent hydration of cation","E3bg","Approximate","A26",,,"quinazoline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2278","Oc1ncc2ccccc2n1","InChI=1S/C8H6N2O/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10,11)","pKaH1",1.3,20,"C=2x10-4, in aq. H2SO4 solutions","O6","Approximate","A50",,,"quinazoline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2278","Oc1ncc2ccccc2n1","InChI=1S/C8H6N2O/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10,11)","pKa1",10.73,20,"C=2x10-4, buffer concn. 0.01M","O5","Approximate","A50",,,"quinazoline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2279","Oc1ncnc2ccccc12","InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)","pKaH1",2.06,20,"C=0.033","E3bg","Approximate","A50",,,"quinazoline, 4-hydroxy-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2279","Oc1ncnc2ccccc12","InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)","pKa1",9.87,20,"C=0.033","E3bg","Approximate","A50",,,"quinazoline, 4-hydroxy-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2280","Oc1cccc2ncncc12","InChI=1S/C8H6N2O/c11-8-3-1-2-7-6(8)4-9-5-10-7/h1-5,11H","pKaH1",3.62,20,"C=0.0025","E3bg","Approximate","A71",,,"quinazoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2280","Oc1cccc2ncncc12","InChI=1S/C8H6N2O/c11-8-3-1-2-7-6(8)4-9-5-10-7/h1-5,11H","pKa1",7.41,20,"C=0.0025","E3bg","Approximate","A71",,,"quinazoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2281","Oc1ccc2ncncc2c1","InChI=1S/C8H6N2O/c11-7-1-2-8-6(3-7)4-9-5-10-8/h1-5,11H","pKaH1",3.1,20,"C=0.005","E3bg","Approximate","A50",,,"quinazoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2281","Oc1ccc2ncncc2c1","InChI=1S/C8H6N2O/c11-7-1-2-8-6(3-7)4-9-5-10-8/h1-5,11H","pKa1",8.21,20,"C=0.005","E3bg","Approximate","A50",,,"quinazoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2282","Oc1ccc2cncnc2c1","InChI=1S/C8H6N2O/c11-7-2-1-6-4-9-5-10-8(6)3-7/h1-5,11H","pKaH1",3.2,20,"C=0.0025","E3bg","Approximate","A71",,,"quinazoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2282","Oc1ccc2cncnc2c1","InChI=1S/C8H6N2O/c11-7-2-1-6-4-9-5-10-8(6)3-7/h1-5,11H","pKa1",7.39,20,"C=0.0025","E3bg","Approximate","A71",,,"quinazoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2283","Oc1cccc2cncnc12","InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-9-5-10-8(6)7/h1-5,11H","pKaH1",3.37,20,"C=0.01(K1), 0.005(K2)","E3bg","Approximate","A40",,,"quinazoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2283","Oc1cccc2cncnc12","InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-9-5-10-8(6)7/h1-5,11H","pKa1",8.67,20,"C=0.01(K1), 0.005(K2)","E3bg","Approximate","A40",,,"quinazoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2283","Oc1cccc2cncnc12","InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-9-5-10-8(6)7/h1-5,11H","pKaH1",3.36,14,"I=0.3(NaCl)","O5","Uncertain","I12",,,"quinazoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","14+3", +"perrin2283","Oc1cccc2cncnc12","InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-9-5-10-8(6)7/h1-5,11H","pKa1",8.54,14,"I=0.3(NaCl)","O5","Uncertain","I12",,,"quinazoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","14+3", +"perrin2284","Cc1nc(C)c2cccc(O)c2n1","InChI=1S/C10H10N2O/c1-6-8-4-3-5-9(13)10(8)12-7(2)11-6/h3-5,13H,1-2H3","pKaH1",3.79,14,"I=0.3(NaCl)","O5","Uncertain","I12",,,"quinazoline, 8-hydroxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","14+3", +"perrin2284","Cc1nc(C)c2cccc(O)c2n1","InChI=1S/C10H10N2O/c1-6-8-4-3-5-9(13)10(8)12-7(2)11-6/h3-5,13H,1-2H3","pKa1",9.41,14,"I=0.3(NaCl)","O5","Uncertain","I12",,,"quinazoline, 8-hydroxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","14+3", +"perrin2285","Cc1ncnc2c(O)cccc12","InChI=1S/C9H8N2O/c1-6-7-3-2-4-8(12)9(7)11-5-10-6/h2-5,12H,1H3","pKaH1",2.88,20,"C=0.005 (K1) 0.002 (K2)","E3bg","Approximate","A40",,,"quinazoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2285","Cc1ncnc2c(O)cccc12","InChI=1S/C9H8N2O/c1-6-7-3-2-4-8(12)9(7)11-5-10-6/h2-5,12H,1H3","pKa1",8.77,20,"C=0.005 (K1) 0.002 (K2)","E3bg","Approximate","A40",,,"quinazoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2286","Sc1ncc2ccccc2n1","InChI=1S/C8H6N2S/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10,11)","pKaH1",0.26,20,"C=3x10-6, in aq. H2SO4 solutions","O6","Approximate","A29",,,"quinazoline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2286","Sc1ncc2ccccc2n1","InChI=1S/C8H6N2S/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10,11)","pKa1",8.18,20,"C=3x10-5","O5","Approximate","A29",,,"quinazoline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2287","Sc1ncnc2ccccc12","InChI=1S/C8H6N2S/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)","pKaH1",1.51,20,"C=4x10-5, in aq. H2SO4 solutions","O6","Approximate","A29",,,"quinazoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2287","Sc1ncnc2ccccc12","InChI=1S/C8H6N2S/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)","pKa1",8.47,20,"C=4x10-5","O5","Approximate","A29",,,"quinazoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","20 (assumed)", +"perrin2288","COc1ncc2ccccc2n1","InChI=1S/C9H8N2O/c1-12-9-10-6-7-4-2-3-5-8(7)11-9/h2-6H,1H3","pKaH1",1.31,20,"C=0.02","E3bg","Uncertain","A50",,,"quinazoline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2289","COc1ncnc2ccccc12","InChI=1S/C9H8N2O/c1-12-9-7-4-2-3-5-8(7)10-6-11-9/h2-6H,1H3","pKaH1",3.07,20,"C=0.033","E3bg","Approximate","A40",,,"quinazoline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2290","COc1cccc2ncncc12","InChI=1S/C9H8N2O/c1-12-9-4-2-3-8-7(9)5-10-6-11-8/h2-6H,1H3","pKaH1",3.39,20,"C=0.005, equilibrium pK, cation hydrates covalently","E3bg","Approximate","A71",,,"quinazoline, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2291","COc1ccc2ncncc2c1","InChI=1S/C9H8N2O/c1-12-8-2-3-9-7(4-8)5-10-6-11-9/h2-6H,1H3","pKaH1",2.83,20,"C=0.005, equilibrium pK, cation hydrates covalently","E3bg","Approximate","A71",,,"quinazoline, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2292","COc1ccc2cncnc2c1","InChI=1S/C9H8N2O/c1-12-8-3-2-7-5-10-6-11-9(7)4-8/h2-6H,1H3","pKaH1",2.87,20,"C=0.005, equilibrium pK, cation hydrates covalently","E3bg","Approximate","A71",,,"quinazoline, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2293","COc1cccc2cncnc12","InChI=1S/C9H8N2O/c1-12-8-4-2-3-7-5-10-6-11-9(7)8/h2-6H,1H3","pKaH1",3.49,20,"C=0.005, equilibrium pK, cation hydrates covalently","E3bg","Approximate","A71",,,"quinazoline, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2294","Cc1ncc2ccccc2n1","InChI=1S/C9H8N2/c1-7-10-6-8-4-2-3-5-9(8)11-7/h2-6H,1H3","pKaH1",4.5,20,"C=0.005, equilibrium pK, cation hydrates covalently","E3bg","Approximate","A26",,,"quinazoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2295","Cc1ncnc2ccccc12","InChI=1S/C9H8N2/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-6H,1H3","pKaH1",2.44,20,"C=0.07, equilibrium pK partial covalent hydration of cation","E3bg","Approximate","A34",,,"quinazoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2295","Cc1ncnc2ccccc12","InChI=1S/C9H8N2/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-6H,1H3","pKaH1",2.35,20,"True pK, for no hydration of cation",,"Approximate","A26",,,"quinazoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2295","Cc1ncnc2ccccc12","InChI=1S/C9H8N2/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-6H,1H3","pKaH2(anhydrous)",-4.4,20,"For ""anhydrous"" species, in aq. H2SO4 solutions","O6","Uncertain","A26",,,"quinazoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin2296","Cc1cccc2ncncc12","InChI=1S/C9H8N2/c1-7-3-2-4-9-8(7)5-10-6-11-9/h2-6H,1H3","pKaH1",3.61,20,"C=0.005, equilibrium pK, cation hydrates covalently","E3bg","Approximate","A71",,,"quinazoline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2297","Cc1ccc2ncncc2c1","InChI=1S/C9H8N2/c1-7-2-3-9-8(4-7)5-10-6-11-9/h2-6H,1H3","pKaH1",3.39,20,"C=0.005, equilibrium pK, cation hydrates covalently","E3bg","Approximate","A71",,,"quinazoline, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2298","Cc1ccc2cncnc2c1","InChI=1S/C9H8N2/c1-7-2-3-8-5-10-6-11-9(8)4-7/h2-6H,1H3","pKaH1",3.15,20,"C=0.005, equilibrium pK, cation hydrates covalently","E3bg","Approximate","A71",,,"quinazoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2299","Cc1cccc2cncnc12","InChI=1S/C9H8N2/c1-7-3-2-4-8-5-10-6-11-9(7)8/h2-6H,1H3","pKaH1",3.18,20,"C=0.005, equilibrium pK, cation hydrates covalently","E3bg","Approximate","A71",,,"quinazoline, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2300","CSc1ncc2ccccc2n1","InChI=1S/C9H8N2S/c1-12-9-10-6-7-4-2-3-5-8(7)11-9/h2-6H,1H3","pKaH1",1.6,20,"C=2.5x10-5, in aq. H2SO4 solutions, equilibrium pK, cation hydrates covalently","O6","Approximate","A29",,,"quinazoline, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2301","CSc1ncnc2ccccc12","InChI=1S/C9H8N2S/c1-12-9-7-4-2-3-5-8(7)10-6-11-9/h2-6H,1H3","pKaH1",2.97,20,"C=10-4, equilibrium pK partial covalent hydration of cation","O5","Approximate","A29",,,"quinazoline, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2302","O=[N+]([O-])c1cccc2ncncc12","InChI=1S/C8H5N3O2/c12-11(13)8-3-1-2-7-6(8)4-9-5-10-7/h1-5H","pKaH1",3.73,20,"C=0.005","E3bg","Approximate","A71",,,"quinazoline, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2303","O=[N+]([O-])c1ccc2ncncc2c1","InChI=1S/C8H5N3O2/c12-11(13)7-1-2-8-6(3-7)4-9-5-10-8/h1-5H","pKaH1",4.16,20,"C=0.0025","E3bg","Approximate","A71",,,"quinazoline, 6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2304","O=[N+]([O-])c1ccc2cncnc2c1","InChI=1S/C8H5N3O2/c12-11(13)7-2-1-6-4-9-5-10-8(6)3-7/h1-5H","pKaH1",4.03,,"C=0.0025","E3bg","Approximate","A71",,,"quinazoline, 7-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2305","O=[N+]([O-])c1cccc2cncnc12","InChI=1S/C8H5N3O2/c12-11(13)7-3-1-2-6-4-9-5-10-8(6)7/h1-5H","pKaH1",3.98,20,"C=0.0025","E3bg","Approximate","A71",,,"quinazoline, 8-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2306","c1ccc2c(c1)CNCN2","InChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-4,9-10H,5-6H2","pKaH1",7.63,20,"C=0.005","E3bg","Approximate","A26",,,"quinazoline, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2308","[O-][n+]1cnc2ccccc2c1","InChI=1S/C8H6N2O/c11-10-5-7-3-1-2-4-8(7)9-6-10/h1-6H","pKaH1",1.47,20,"C=7x10-5, in aq. HCl solutions","O6","Uncertain","A72",,,"quinazoline, 3-oxide-","['manual_no_smiles']",1,,"perrin",,"AH",,"HCl" +"perrin2309","[O-][n+]1cnc2cc(Cl)ccc2c1","InChI=1S/C8H5ClN2O/c9-7-2-1-6-4-11(12)5-10-8(6)3-7/h1-5H","pKaH1",1.54,20,"C=5x10-5, in aq. solutions, left 30 min to come to equilibrium","O6","Approximate","A72",,,"quinazoline, 3-oxide, 7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2310","Cc1ccc2c(C)[n+]([O-])cnc2c1","InChI=1S/C10H10N2O/c1-7-3-4-9-8(2)12(13)6-11-10(9)5-7/h3-6H,1-2H3","pKaH1",0.4,20,"C=10-4, in aq. solutions","O6","Approximate","A72",,,"quinazoline, 3-oxide, 4,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2311","COc1cccc2nc[n+]([O-])cc12","InChI=1S/C9H8N2O2/c1-13-9-4-2-3-8-7(9)5-11(12)6-10-8/h2-6H,1H3","pKaH1",1.2,20,"C=8x10-5, in aq. solutions","O6","Approximate","A72",,,"quinazoline, 3-oxide, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2312","COc1ccc2nc[n+]([O-])cc2c1","InChI=1S/C9H8N2O2/c1-13-8-2-3-9-7(4-8)5-11(12)6-10-9/h2-6H,1H3","pKaH1",0.58,20,"C=5x10-5, in aq. HCl solutions","O6","Approximate","A72",,,"quinazoline, 3-oxide, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin2313","COc1ccc2c[n+]([O-])cnc2c1","InChI=1S/C9H8N2O2/c1-13-8-3-2-7-5-11(12)6-10-9(7)4-8/h2-6H,1H3","pKaH1",0.66,20,"C=10-4, readings taken immediately after preparing solutions","O6","Uncertain","A72",,,"quinazoline, 3-oxide, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2313","COc1ccc2c[n+]([O-])cnc2c1","InChI=1S/C9H8N2O2/c1-13-8-3-2-7-5-11(12)6-10-9(7)4-8/h2-6H,1H3","pKaH1",0.96,20,"C=10-4, at equilibrium","O6","Uncertain","A72",,,"quinazoline, 3-oxide, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2314","COc1cccc2c[n+]([O-])cnc12","InChI=1S/C9H8N2O2/c1-13-8-4-2-3-7-5-11(12)6-10-9(7)8/h2-6H,1H3","pKaH1",1.21,20,"C=2.5x10-5, in aq. HCl solutions","O6","Approximate","A72",,,"quinazoline, 3-oxide, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin2315","COc1ccc2c(C)[n+]([O-])cnc2c1","InChI=1S/C10H10N2O2/c1-7-9-4-3-8(14-2)5-10(9)11-6-12(7)13/h3-6H,1-2H3","pKaH1",0.74,20,"C=5x10-5, in aq. HCl solutions","O6","Approximate","A72",,,"quinazoline, 3-oxide, 7-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin2316","COc1cccc2c(C)[n+]([O-])cnc12","InChI=1S/C10H10N2O2/c1-7-8-4-3-5-9(14-2)10(8)11-6-12(7)13/h3-6H,1-2H3","pKaH1",0.02,20,"C=2.5x10-5, in aq. HCl solutions","O6","Approximate","A72",,,"quinazoline, 3-oxide, 8-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin2317","Cc1c2ccccc2nc[n+]1[O-]","InChI=1S/C9H8N2O/c1-7-8-4-2-3-5-9(8)10-6-11(7)12/h2-6H,1H3","pKaH1",0.06,20,"In aq. HCl solutions","O6","Approximate","A72",,,"quinazoline, 3-oxide, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin2318","Cc1ccc2c[n+]([O-])cnc2c1","InChI=1S/C9H8N2O/c1-7-2-3-8-5-11(12)6-10-9(8)4-7/h2-6H,1H3","pKaH1",1.03,20,"C=5x10-5, in aq. HCl solutions","O6","Approximate","A72",,,"quinazoline, 3-oxide, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin2319","c1ccc2nccnc2c1","InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H","pKaH1",0.56,20,"C=5x10-4, in aq. H2SO4 solutions","O6","Approximate","A50",,,"Quinoxaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin2319","c1ccc2nccnc2c1","InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H","pKaH1",0.7,20,"C=0.1","E3bg","Uncertain","A39",,,"Quinoxaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2320","Nc1cnc2ccccc2n1","InChI=1S/C8H7N3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,11)","pKaH1",3.93,20,"C=0.007","E3bg","Approximate","A39",,,"quinoxaline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2320","Nc1cnc2ccccc2n1","InChI=1S/C8H7N3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,11)","pKaH1",3.87,25,"C=0.01","E3bg","Approximate","C23",,,"quinoxaline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2321","Nc1cccc2nccnc12","InChI=1S/C8H7N3/c9-6-2-1-3-7-8(6)11-5-4-10-7/h1-5H,9H2","pKaH1",2.59,20,"C=0.007","E3bg","Approximate","A39",,,"quinoxaline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2322","Nc1ccc2nccnc2c1","InChI=1S/C8H7N3/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H,9H2","pKaH1",2.92,20,"C=0.007","E3bg","Approximate","A39",,,"quinoxaline, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2323","NC(=O)c1cnc2ccccc2n1","InChI=1S/C9H7N3O/c10-9(13)8-5-11-6-3-1-2-4-7(6)12-8/h1-5H,(H2,10,13)","pKaH1",-0.4,,"No details","O","Uncertain","R29",,,"quinoxaline, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2324","Nc1nc2ccccc2nc1N","InChI=1S/C8H8N4/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,9,11)(H2,10,12)","pKaH1",4.68,20,"C=0.004","E3bg","Approximate","A39",,,"quinoxaline, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2325","Cc1nc2ccccc2n(C)c1=O","InChI=1S/C10H10N2O/c1-7-10(13)12(2)9-6-4-3-5-8(9)11-7/h3-6H,1-2H3","pKaH1",0.51,20,"C=5x10-5, in aq. H2SO4 or HCl solutions","O6","Uncertain","C23",,,"quinoxaline, 1,2-dihydro-1,3-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+5","H2SO4 and HCl" +"perrin2326","Cn1c(=O)cnc2ccccc21","InChI=1S/C9H8N2O/c1-11-8-5-3-2-4-7(8)10-6-9(11)12/h2-6H,1H3","pKaH1",-1.15,20,"C=6x10-5, in aq. H2SO4 solutions","O6","Uncertain","C23",,,"quinoxaline, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2327","Cn1c(=S)cnc2ccccc21","InChI=1S/C9H8N2S/c1-11-8-5-3-2-4-7(8)10-6-9(11)12/h2-6H,1H3","pKaH1",-1.01,20,"C=10-4, in aq. H2SO4 solutions","O6","Uncertain","A29",,,"quinoxaline, 1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin2328","COc1nc2ccccc2nc1OC","InChI=1S/C10H10N2O2/c1-13-9-10(14-2)12-8-6-4-3-5-7(8)11-9/h3-6H,1-2H3","pKaH1",-1.15,20,"C=5x10-5, in aq. H2SO4 solutions","O6","Uncertain","C23",,,"quinoxaline, 2,3-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH","20+5","H2SO4" +"perrin2329","CN(C)c1cnc2ccccc2n1","InChI=1S/C10H11N3/c1-13(2)10-7-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3","pKaH1",3.69,25,"C=0.01, in 10% ethanol solution +Transcription note: pKa tabulated in parentheses i.e. (3.69)","E3bg","Uncertain","C23",,,"quinoxaline, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"ethanol" +"perrin2330","Oc1cnc2ccccc2n1","InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)","pKaH1",-1.37,20,"C=0.003, in aq. H2SO4 solutions","O6","Uncertain","A50",,,"quinoxaline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2330","Oc1cnc2ccccc2n1","InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)","pKa1",9.1,20,"C=0.003, in aq. H2SO4 solutions","E3bg","Approximate","A3",,,"quinoxaline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"H2SO4" +"perrin2330","Oc1cnc2ccccc2n1","InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)","pKaH1",-1.38,20,"C=6X10-5, in aq. H2SO4 solutions","O6","Uncertain","C23",,,"quinoxaline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+5","H2SO4" +"perrin2330","Oc1cnc2ccccc2n1","InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)","pKa1",9.14,25,"C=0.0025","E3bg","Approximate","C23",,,"quinoxaline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2331","Oc1cccc2nccnc12","InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H","pKaH1",0.9,20,"C=0.01","E3bg","Uncertain","A40",,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2331","Oc1cccc2nccnc12","InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H","pKa1",8.68,20,"C=0.01","E3bg","Approximate","A40",,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","20 (assumed)", +"perrin2331","Oc1cccc2nccnc12","InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H","pKaH1",0.8,14,"I=0.3(NaCl)","O5","Uncertain","I12",,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","14+3", +"perrin2331","Oc1cccc2nccnc12","InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H","pKa1",8.75,14,"I=0.3(NaCl)","O5","Uncertain","I12",,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","14+3", +"perrin2331","Oc1cccc2nccnc12","InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H","pKaH1",2.15,,"C=0.014, no details",,"Uncertain","F33",,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2331","Oc1cccc2nccnc12","InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H","pKa1",8.73,,"C=0.014, no details",,"Uncertain","F33",,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2332","Oc1ccc2nccnc2c1","InChI=1S/C8H6N2O/c11-6-1-2-7-8(5-6)10-4-3-9-7/h1-5,11H","pKaH1",1.4,20,"C=2X10-4, in aq. H2SO4 solutions","O6","Approximate","A50",,,"quinoxaline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2332","Oc1ccc2nccnc2c1","InChI=1S/C8H6N2O/c11-6-1-2-7-8(5-6)10-4-3-9-7/h1-5,11H","pKa1",7.94,20,"C=0.002","E3bg","Approximate","A50",,,"quinoxaline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2333","Cc1nc2ccccc2nc1O","InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12)","pKaH1",0.48,20,"C=5x10-5, in aq. H2SO4 or HCl solutions","O6","Uncertain","C23",,,"quinoxaline, 2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+5","H2SO4 and HCl" +"perrin2333","Cc1nc2ccccc2nc1O","InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12)","pKa1",9.9,25,"C=0.0025","E3bg","Approximate","C23",,,"quinoxaline, 2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2334","Sc1cnc2ccccc2n1","InChI=1S/C8H6N2S/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)","pKaH1",-1.24,20,"C=10-4, in aq. H2SO4 solutions","O6","Uncertain","A29",,,"quinoxaline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2334","Sc1cnc2ccccc2n1","InChI=1S/C8H6N2S/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)","pKa1",7.2,20,"C=2x10-4","O5","Approximate","A29",,,"quinoxaline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2334","Sc1cnc2ccccc2n1","InChI=1S/C8H6N2S/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)","pKaH1",-1.11,20,"C=5x10-5, in aq. H2SO4 solutions","O6","Uncertain","C33",,,"quinoxaline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+5","H2SO4" +"perrin2335","COc1cnc2ccccc2n1","InChI=1S/C9H8N2O/c1-12-9-6-10-7-4-2-3-5-8(7)11-9/h2-6H,1H3","pKaH1",0.28,20,"C=5x10-5, in aq. H2SO4 or HCl solutions","O6","Uncertain","C23",,,"quinoxaline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH","20+5","H2SO4 and HCl" +"perrin2336","COc1nc2ccccc2nc1C","InChI=1S/C10H10N2O/c1-7-10(13-2)12-9-6-4-3-5-8(9)11-7/h3-6H,1-2H3","pKaH1",1.38,20,"C=5x10-5, in aq. H2SO4 or HCl solutions","O6","Uncertain","C23",,,"quinoxaline, 2-methoxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+5","H2SO4 and HCl" +"perrin2337","Cc1cnc2ccccc2n1","InChI=1S/C9H8N2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-6H,1H3","pKaH1",0.95,20,"C=0.1","E3bg","Uncertain","A34",,,"quinoxaline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2338","CNc1cnc2ccccc2n1","InChI=1S/C9H9N3/c1-10-9-6-11-7-4-2-3-5-8(7)12-9/h2-6H,1H3,(H,10,12)","pKaH1",4.07,25,"C=0.01","E3bg","Approximate","C23",,,"quinoxaline, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2339","CSc1cnc2ccccc2n1","InChI=1S/C9H8N2S/c1-12-9-6-10-7-4-2-3-5-8(7)11-9/h2-6H,1H3","pKaH1",0.29,20,"C=10-4, in aq. H2SO4 solutions","O6","Approximate","A29",,,"quinoxaline, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2339","CSc1cnc2ccccc2n1","InChI=1S/C9H8N2S/c1-12-9-6-10-7-4-2-3-5-8(7)11-9/h2-6H,1H3","pKaH1",0.26,20,"C=5x10-5, in aq. H2SO4 or HCl solutions","O6","Uncertain","C23",,,"quinoxaline, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","20+5","H2SO4 and HCl" +"perrin2340","c1ccc2c(c1)NCCN2","InChI=1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9-10H,5-6H2","pKaH1",4.84,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4","Approximate","C13",,,"quinoxaline, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2340","c1ccc2c(c1)NCCN2","InChI=1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9-10H,5-6H2","pKaH2",2.11,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4","Approximate","C13",,,"quinoxaline, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2341","COc1ccc2c(c1)NCCN2","InChI=1S/C9H12N2O/c1-12-7-2-3-8-9(6-7)11-5-4-10-8/h2-3,6,10-11H,4-5H2,1H3","pKaH1",5.26,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4","Approximate","C13",,,"quinoxaline, 1,2,3,4-tetrahydro-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2341","COc1ccc2c(c1)NCCN2","InChI=1S/C9H12N2O/c1-12-7-2-3-8-9(6-7)11-5-4-10-8/h2-3,6,10-11H,4-5H2,1H3","pKaH2",1.93,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4","Approximate","C13",,,"quinoxaline, 1,2,3,4-tetrahydro-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2342","Cc1ccc2c(c1)NCCN2","InChI=1S/C9H12N2/c1-7-2-3-8-9(6-7)11-5-4-10-8/h2-3,6,10-11H,4-5H2,1H3","pKaH1",4.97,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4","Approximate","C13",,,"quinoxaline, 1,2,3,4-tetrahydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2342","Cc1ccc2c(c1)NCCN2","InChI=1S/C9H12N2/c1-7-2-3-8-9(6-7)11-5-4-10-8/h2-3,6,10-11H,4-5H2,1H3","pKaH2",2.03,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4","Approximate","C13",,,"quinoxaline, 1,2,3,4-tetrahydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2344","C1CN2CCN1CC2","InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2","pKaH1",8.19,20,"I=0.1, ""mixed"" constants","E3bg","Approximate","S30",,,"Triethylenediamine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2344","C1CN2CCN1CC2","InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2","pKaH2",4.18,20,"I=0.1, ""mixed"" constants","E3bg","Approximate","S30",,,"Triethylenediamine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2344","C1CN2CCN1CC2","InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2","pKaH1",8.8,25,"From titration of 0.4M solution with HCl",,"Uncertain","J8",,,"Triethylenediamine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"0.4M" +"perrin2345","c1ccc2[nH]nnc2c1","InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)","pKaH1",1.6,20,"C=0.05","E3bg","Uncertain","A39",,,"Benzotriazole","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2345","c1ccc2[nH]nnc2c1","InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)","pKa1",8.64,20,"C=0.05","E3bg","Approximate","A39",,,"Benzotriazole","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2345","c1ccc2[nH]nnc2c1","InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)","pKa1",8.2,"not_stated","C=0.05","O5","Uncertain","F1",,,"Benzotriazole","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2347","c1cnc2nc[nH]c2c1","InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)","pKaH1",3.92,20,"C=0.01","E3bg","Approximate","M28",,,"1H-Imidazo[4,5-b]pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2347","c1cnc2nc[nH]c2c1","InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)","pKa1",11.11,20,"C=0.01","E3bg","Approximate","M28",,,"1H-Imidazo[4,5-b]pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2348","c1cc2[nH]cnc2cn1","InChI=1S/C6H5N3/c1-2-7-3-6-5(1)8-4-9-6/h1-4H,(H,8,9)","pKaH1",6.1,,"No details",,"Uncertain","A48",,,"1H-Imidazo[4,5-c]pyridine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2348","c1cc2[nH]cnc2cn1","InChI=1S/C6H5N3/c1-2-7-3-6-5(1)8-4-9-6/h1-4H,(H,8,9)","pKa1",10.88,,"No details",,"Uncertain","A48",,,"1H-Imidazo[4,5-c]pyridine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2349","c1ccc2nncnc2c1","InChI=1S/C7H5N3/c1-2-4-7-6(3-1)8-5-9-10-7/h1-5H","pKaH1",-0.82,20,"In aq. H2SO4 solutions","O6","Uncertain","A72",,,"1,2,4-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"H2SO4" +"perrin2350","Oc1ncnc2cccnc12","InChI=1S/C7H5N3O/c11-7-6-5(9-4-10-7)2-1-3-8-6/h1-4H,(H,9,10,11)","pKaH1","<2",20,"C=0.01","E3bg","Uncertain","A40",,,"1,3,5-Triazanaphthalene, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2350","Oc1ncnc2cccnc12","InChI=1S/C7H5N3O/c11-7-6-5(9-4-10-7)2-1-3-8-6/h1-4H,(H,9,10,11)","pKa1",8.98,20,"C=0.009","E3bg","Approximate","A40",,,"1,3,5-Triazanaphthalene, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2351","Oc1ncc2cccnc2n1","InChI=1S/C7H5N3O/c11-7-9-4-5-2-1-3-8-6(5)10-7/h1-4H,(H,8,9,10,11)","pKaH1",1.81,20,"C=0.005","E3bg","Uncertain","A41",,,"1,3,8-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2351","Oc1ncc2cccnc2n1","InChI=1S/C7H5N3O/c11-7-9-4-5-2-1-3-8-6(5)10-7/h1-4H,(H,8,9,10,11)","pKa1",10.06,20,"C=0.0025, equilibrium pK, covalent hydration occurs","E3bg","Approximate","A41",,,"1,3,8-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2352","c1cnc2nccnc2c1","InChI=1S/C7H5N3/c1-2-6-7(9-3-1)10-5-4-8-6/h1-5H","pKaH1",1.2,20,"C=0.05","E3bg","Uncertain","A50",,,"1,4,5-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2353","Nc1ccc2nccnc2n1","InChI=1S/C7H6N4/c8-6-2-1-5-7(11-6)10-4-3-9-5/h1-4H,(H2,8,10,11)","pKaH1",4.25,20,"C=2x10-5","O5","Approximate","B13",,,"1,4,5-Triazanaphthalene, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2353","Nc1ccc2nccnc2n1","InChI=1S/C7H6N4/c8-6-2-1-5-7(11-6)10-4-3-9-5/h1-4H,(H2,8,10,11)","pKaH2","< -2",20,"C=2x10-5","O6","Uncertain","B13",,,"1,4,5-Triazanaphthalene, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2354","OC1=Nc2cccnc2NC1","InChI=1S/C7H7N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-3H,4H2,(H,8,9)(H,10,11)","pKaH1",5.24,20,"C=5x10-5","O5","Approximate","B13",,,"1,4,5-Triazanaphthalene, 3,4-dihydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2354","OC1=Nc2cccnc2NC1","InChI=1S/C7H7N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-3H,4H2,(H,8,9)(H,10,11)","pKa1",12.11,20,"C=7x10-5, in aq. KOH solutions","O7","Approximate","B13",,,"1,4,5-Triazanaphthalene, 3,4-dihydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"KOH" +"perrin2355","Oc1nc2cccnc2nc1O","InChI=1S/C7H5N3O2/c11-6-7(12)10-5-4(9-6)2-1-3-8-5/h1-3H,(H,9,11)(H,8,10,12)","pKaH1",0.1,20,"C=6x10-5 in aq. HCl solutions","O6","Approximate","B13",,,"1,4,5-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin2355","Oc1nc2cccnc2nc1O","InChI=1S/C7H5N3O2/c11-6-7(12)10-5-4(9-6)2-1-3-8-5/h1-3H,(H,9,11)(H,8,10,12)","pKa1",8.49,20,"C=3x10-5","O5","Approximate","B13",,,"1,4,5-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2355","Oc1nc2cccnc2nc1O","InChI=1S/C7H5N3O2/c11-6-7(12)10-5-4(9-6)2-1-3-8-5/h1-3H,(H,9,11)(H,8,10,12)","pKa2",11.86,20,"C=2.5X10-5, in aq. KOH solutions","O7","Approximate","B13",,,"1,4,5-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"KOH" +"perrin2356","Oc1cnc2ncccc2n1","InChI=1S/C7H5N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-4H,(H,10,11)","pKaH1",2.7,20,"C=1.7x10-5","O5","Approximate","B13",,,"1,4,5-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2356","Oc1cnc2ncccc2n1","InChI=1S/C7H5N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-4H,(H,10,11)","pKa1",7.88,20,"C=1.7x10-5","O5","Approximate","B13",,,"1,4,5-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2357","Oc1cnc2cccnc2n1","InChI=1S/C7H5N3O/c11-6-4-9-5-2-1-3-8-7(5)10-6/h1-4H,(H,8,10,11)","pKaH1",0.12,20,"C=5x10-5, in aq. H2SO4 solutions","O6","Approximate","A25",,,"1,4,5-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2357","Oc1cnc2cccnc2n1","InChI=1S/C7H5N3O/c11-6-4-9-5-2-1-3-8-7(5)10-6/h1-4H,(H,8,10,11)","pKa1",8.03,20,"C=0.01","E3bg","Approximate","A25",,,"1,4,5-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2358","Oc1ccnc2nccnc12","InChI=1S/C7H5N3O/c11-5-1-2-9-7-6(5)8-3-4-10-7/h1-4H,(H,9,10,11)","pKaH1",0.6,20,"C=2x10-4, in aq. H2SO4 solutions","O6","Approximate","A50",,,"1,4,5-Triazanaphthalene, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2358","Oc1ccnc2nccnc12","InChI=1S/C7H5N3O/c11-5-1-2-9-7-6(5)8-3-4-10-7/h1-4H,(H,9,10,11)","pKa1",8.81,20,"C=0.01","E3bg","Approximate","A40",,,"1,4,5-Triazanaphthalene, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2359","c1cc2nccnc2cn1","InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H","pKaH1",3.05,20,"True pK by rapid titration of neutral solution","E3bg","Approximate","P25",,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"neutral" +"perrin2359","c1cc2nccnc2cn1","InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H","pKaH(eq)",4.6,20,"Equilibrium pK, cation covalently hydrated","E3bg","Approximate","P25",,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2359","c1cc2nccnc2cn1","InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H","pKaH1(hydrated)",8.5,20,"pK of covalently hydrated species obtained by rapid titration","E3bg","Approximate","P25",,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2359","c1cc2nccnc2cn1","InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H","pKaH1",2.5,20,"pK on rapid titration of neutral solution","E3bg","Uncertain","A48",,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"neutral" +"perrin2359","c1cc2nccnc2cn1","InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H","pKaH(eq)",4.52,20,"Equilibrium pK","E3bg","Approximate","A48",,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2359","c1cc2nccnc2cn1","InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H","pKaH(neut)",8.53,20,"pK for rapid neutralization of acid solutions","E3bg","Approximate","A48",,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2360","OC1=Nc2cnccc2NC1","InChI=1S/C7H7N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-3,9H,4H2,(H,10,11)","pKaH1",7.92,20,"C=5x10-5","O5","Approximate","B13",,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2360","OC1=Nc2cnccc2NC1","InChI=1S/C7H7N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-3,9H,4H2,(H,10,11)","pKa1",12.13,20,"C=5x10-5, in aq. KOH solutions","O7","Approximate","B13",,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"KOH" +"perrin2360","OC1=Nc2cnccc2NC1","InChI=1S/C7H7N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-3,9H,4H2,(H,10,11)","pKaH1",7.96,20,"C=6x10-5","O5","Approximate","A25",,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2360","OC1=Nc2cnccc2NC1","InChI=1S/C7H7N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-3,9H,4H2,(H,10,11)","pKa1",12.24,20,"C=4x10-5, in aq. KOH solutions","O7","Approximate","A25",,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"KOH" +"perrin2361","CC1Nc2ccncc2N=C1O","InChI=1S/C8H9N3O/c1-5-8(12)11-7-4-9-3-2-6(7)10-5/h2-5,10H,1H3,(H,11,12)","pKaH1",7.85,20,"C=1.7x10-5","O5","Approximate","B13",,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2361","CC1Nc2ccncc2N=C1O","InChI=1S/C8H9N3O/c1-5-8(12)11-7-4-9-3-2-6(7)10-5/h2-5,10H,1H3,(H,11,12)","pKa1",12.28,20,"C=1.7x10-5","O5","Approximate","B13",,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2362","Oc1nc2ccncc2nc1O","InChI=1S/C7H5N3O2/c11-6-7(12)10-5-3-8-2-1-4(5)9-6/h1-3H,(H,9,11)(H,10,12)","pKaH1",1.37,20,"C=7x10-5, in aq. solutions","O6","Approximate","A25",,,"1,4,6-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2362","Oc1nc2ccncc2nc1O","InChI=1S/C7H5N3O2/c11-6-7(12)10-5-3-8-2-1-4(5)9-6/h1-3H,(H,9,11)(H,10,12)","pKa1",8.08,20,"C=5-7x10-5","O5","Approximate","A25",,,"1,4,6-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2362","Oc1nc2ccncc2nc1O","InChI=1S/C7H5N3O2/c11-6-7(12)10-5-3-8-2-1-4(5)9-6/h1-3H,(H,9,11)(H,10,12)","pKa2",13.5,20,"C=5-7x10-5","O5","Uncertain","A25",,,"1,4,6-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","20 (assumed)", +"perrin2363","Oc1cnc2cnccc2n1","InChI=1S/C7H5N3O/c11-7-4-9-6-3-8-2-1-5(6)10-7/h1-4H,(H,10,11)","pKaH1",3.76,20,"C=7x10-5","O5","Approximate","A25",,,"1,4,6-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2363","Oc1cnc2cnccc2n1","InChI=1S/C7H5N3O/c11-7-4-9-6-3-8-2-1-5(6)10-7/h1-4H,(H,10,11)","pKa1",7.9,20,"C=7x10-5","O5","Approximate","A25",,,"1,4,6-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2364","Oc1nccc2nccnc12","InChI=1S/C7H5N3O/c11-7-6-5(1-2-10-7)8-3-4-9-6/h1-4H,(H,10,11)","pKaH1",-0.78,20,"C=2x10-4, in aq. H2SO4 solutions","O6","Uncertain","A50",,,"1,4,6-Triazanaphthalene, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2364","Oc1nccc2nccnc12","InChI=1S/C7H5N3O/c11-7-6-5(1-2-10-7)8-3-4-9-6/h1-4H,(H,10,11)","pKa1",11.08,20,"C=0.01","E3bg","Approximate","A40",,,"1,4,6-Triazanaphthalene, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2365","Cc1nc2ccncc2nc1O","InChI=1S/C8H7N3O/c1-5-8(12)11-7-4-9-3-2-6(7)10-5/h2-4H,1H3,(H,11,12)","pKaH1",4.57,20,,"O5","Approximate","B13",,,"1,4,6-Triazanaphthalene, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2365","Cc1nc2ccncc2nc1O","InChI=1S/C8H7N3O/c1-5-8(12)11-7-4-9-3-2-6(7)10-5/h2-4H,1H3,(H,11,12)","pKa1",8.33,20,,"O5","Approximate","B13",,,"1,4,6-Triazanaphthalene, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2366","c1cnc2ncncc2n1","InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H","pKaH1",4.05,20,"C=0.05, (equilibrium, cation is covalently hydrated)","E3bg","Approximate","A31",,,"Pteridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2366","c1cnc2ncncc2n1","InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H","pKaH1",4.09,"not_stated","(Equilibrium pK), in 0.02M acetate buffers","O5","Uncertain","D29",,,"Pteridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2366","c1cnc2ncncc2n1","InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H","pKa1",11.9,20,"Equilibrium pK due to formation of 3,4-dihydro-4-hydroxy-pteridine","O5","Approximate","P23",,,"Pteridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2367","CC(=O)Nc1ncc2nccnc2n1","InChI=1S/C8H7N5O/c1-5(14)12-8-11-4-6-7(13-8)10-3-2-9-6/h2-4H,1H3,(H,10,11,12,13,14)","pKaH1",2.63,20,"C=0.02, sensitive to acids","E3bg","Approximate","A34",,,"pteridine, 2-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2368","CC(=O)Nc1ncnc2nccnc12","InChI=1S/C8H7N5O/c1-5(14)13-8-6-7(11-4-12-8)10-3-2-9-6/h2-4H,1H3,(H,10,11,12,13,14)","pKaH1",1.21,20,"C=0.1","E3bg","Approximate","A34",,,"pteridine, 4-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2369","COc1nc(NC(C)=O)nc2nccnc12","InChI=1S/C9H9N5O2/c1-5(15)12-9-13-7-6(8(14-9)16-2)10-3-4-11-7/h3-4H,1-2H3,(H,11,12,13,14,15)","pKaH1",1.95,20,"I not stated, may not be thermodynamic constant","E, O","Uncertain","P28",,,"pteridine, 2-acetamido-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2370","CC(=O)CC1Nc2ncncc2N=C1O","InChI=1S/C9H10N4O2/c1-5(14)2-6-9(15)13-7-3-10-4-11-8(7)12-6/h3-4,6H,2H2,1H3,(H,13,15)(H,10,11,12)","pKaH1",4.69,20,"C=0.005","O5","Approximate","A25",,,"pteridine, 7-acetonyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2370","CC(=O)CC1Nc2ncncc2N=C1O","InChI=1S/C9H10N4O2/c1-5(14)2-6-9(15)13-7-3-10-4-11-8(7)12-6/h3-4,6H,2H2,1H3,(H,13,15)(H,10,11,12)","pKa1",10.81,20,"C=0.005","E3bg","Approximate","A25",,,"pteridine, 7-acetonyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2371","CC(=O)N1CCN(Cc2ccccc2)c2ncnc(C)c21","InChI=1S/C16H18N4O/c1-12-15-16(18-11-17-12)19(8-9-20(15)13(2)21)10-14-6-4-3-5-7-14/h3-7,11H,8-10H2,1-2H3","pKaH1",5.45,20,,"O5","Approximate","B106",,,"pteridine, 5-acetyl-8-benzyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2372","CC(=O)N1CCNc2ncnc(C)c21","InChI=1S/C9H12N4O/c1-6-8-9(12-5-11-6)10-3-4-13(8)7(2)14/h5H,3-4H2,1-2H3,(H,10,11,12)","pKaH1",5.23,20,"C=0.01","E3bg","Approximate","B106",,,"pteridine, 5-acetyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2373","Nc1ncc2nccnc2n1","InChI=1S/C6H5N5/c7-6-10-3-4-5(11-6)9-2-1-8-4/h1-3H,(H2,7,9,10,11)","pKaH1",4.26,20,"C=0.01 (equilibrium pK, cation is covalently hydrated)","E3bg","Approximate","A31",,,"pteridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2373","Nc1ncc2nccnc2n1","InChI=1S/C6H5N5/c7-6-10-3-4-5(11-6)9-2-1-8-4/h1-3H,(H2,7,9,10,11)","pKaH1",4.326,"not_stated","In 0.02M acetate buffers","O5","Uncertain","D29",,,"pteridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2374","Nc1ncnc2nccnc12","InChI=1S/C6H5N5/c7-5-4-6(11-3-10-5)9-2-1-8-4/h1-3H,(H2,7,9,10,11)","pKaH1",3.54,20,"C=0.005, equilibrium covalent hydration occurs","E3bg","Approximate","A31",,,"pteridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2374","Nc1ncnc2nccnc12","InChI=1S/C6H5N5/c7-5-4-6(11-3-10-5)9-2-1-8-4/h1-3H,(H2,7,9,10,11)","pKaH2",">14",20,"Equilibrium pK due to covalent hydration","E3bg","Uncertain","A31",,,"pteridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2374","Nc1ncnc2nccnc12","InChI=1S/C6H5N5/c7-5-4-6(11-3-10-5)9-2-1-8-4/h1-3H,(H2,7,9,10,11)","pKaH1",3.454,"not_stated","In 0.02M acetate buffers","O5","Uncertain","D29",,,"pteridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2375","Nc1cnc2ncncc2n1","InChI=1S/C6H5N5/c7-5-2-9-6-4(11-5)1-8-3-10-6/h1-3H,(H2,7,11)","pKaH1",4.13,20,"C=0.005","E3bg","Approximate","A32",,,"pteridine, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2376","Nc1cnc2cncnc2n1","InChI=1S/C6H5N5/c7-5-2-9-4-1-8-3-10-6(4)11-5/h1-3H,(H2,7,8,10,11)","pKaH1",2.2,20,"C=0.01","E3bg","Approximate","J1a",,,"pteridine, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2377","Nc1nc(OCc2ccccc2)c2nccnc2n1","InChI=1S/C13H11N5O/c14-13-17-11-10(15-6-7-16-11)12(18-13)19-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,14,16,17,18)","pKaH1",3.59,"not_stated","I not stated, may not be thermodynamic constant","E, O","Uncertain","P29",,,"pteridine, 2-amino-4-benzoxy-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2378","Cc1nc2nc(N)nc(OCc3ccccc3)c2nc1C","InChI=1S/C15H15N5O/c1-9-10(2)18-13-12(17-9)14(20-15(16)19-13)21-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,16,18,19,20)","pKaH1",3.9,"not_stated","I not stated, may not be thermodynamic constant","E, O","Uncertain","P29",,,"pteridine, 2-amino-4-benzoxy-6,7-dimethyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2379","Cn1ccnc2c(N)nc(=N)nc1-2","InChI=1S/C7H8N6/c1-13-3-2-10-4-5(8)11-7(9)12-6(4)13/h2-3H,1H3,(H3,8,9,11)","pKaH1",8.84,20,,"O5","Approximate","B123",,,"pteridine, 4-amino-2,8-dihydro-2-imino-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2380","Cc1nc2c(N)nc(=N)n(C)c2nc1C","InChI=1S/C9H12N6/c1-4-5(2)13-8-6(12-4)7(10)14-9(11)15(8)3/h1-3H3,(H3,10,11,14)","pKaH1",11.86,20,,"O5","Approximate","B123",,,"pteridine, 4-amino-1,2-dihydro-2-imino-1,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2381","Cn1c(N)nc(=O)c2nccnc21","InChI=1S/C7H7N5O/c1-12-5-4(9-2-3-10-5)6(13)11-7(12)8/h2-3H,1H3,(H2,8,11,13)","pKaH1",2.8,20,"C=0.005","E3bg","Approximate","B123",,,"pteridine, 2-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2381","Cn1c(N)nc(=O)c2nccnc21","InChI=1S/C7H7N5O/c1-12-5-4(9-2-3-10-5)6(13)11-7(12)8/h2-3H,1H3,(H2,8,11,13)","pKaH1",2.86,20,"I not stated, may not be thermodynamic constant","E or O","Uncertain","B123",,,"pteridine, 2-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2382","Cn1c(N)nc2nccnc2c1=O","InChI=1S/C7H7N5O/c1-12-6(13)4-5(11-7(12)8)10-3-2-9-4/h2-3H,1H3,(H2,8,10,11)","pKaH1",2.21,20,"I not stated, may not be thermodynamic constant","O5","Approximate","B102",,,"pteridine, 2-amino-3,4-dihydro-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2382","Cn1c(N)nc2nccnc2c1=O","InChI=1S/C7H7N5O/c1-12-6(13)4-5(11-7(12)8)10-3-2-9-4/h2-3H,1H3,(H2,8,10,11)","pKaH1",2.18,,"I not stated, may not be thermodynamic constant","E, O","Uncertain","P28",,,"pteridine, 2-amino-3,4-dihydro-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2383","Cn1ccnc2c(=O)nc(N)nc1-2","InChI=1S/C7H7N5O/c1-12-3-2-9-4-5(12)10-7(8)11-6(4)13/h2-3H,1H3,(H2,8,11,13)","pKaH1",5.4,20,"C=0.005","E3bg","Approximate","B123",,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2383","Cn1ccnc2c(=O)nc(N)nc1-2","InChI=1S/C7H7N5O/c1-12-3-2-9-4-5(12)10-7(8)11-6(4)13/h2-3H,1H3,(H2,8,11,13)","pKa1",11.5,20,"C=0.005","E3bg","Uncertain","B123",,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2384","Cn1c(=O)cnc2cnc(N)nc21","InChI=1S/C7H7N5O/c1-12-5(13)3-9-4-2-10-7(8)11-6(4)12/h2-3H,1H3,(H2,8,10,11)","pKaH1",2.05,20,,"O6","Approximate","P31",,,"pteridine, 2-amino-7,8-dihydro-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2385","Cn1c(=O)nc(N)c2nccnc21","InChI=1S/C7H7N5O/c1-12-6-4(9-2-3-10-6)5(8)11-7(12)13/h2-3H,1H3,(H2,8,11,13)","pKaH1",2.94,20,"C=0.0025","E3bg","Approximate","B123",,,"pteridine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2385","Cn1c(=O)nc(N)c2nccnc21","InChI=1S/C7H7N5O/c1-12-6-4(9-2-3-10-6)5(8)11-7(12)13/h2-3H,1H3,(H2,8,11,13)","pKa1",12,20,"C=0.0025","E3bg","Uncertain","B123",,,"pteridine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2386","Cc1nc2c(=O)nc(N)n(C)c2nc1C","InChI=1S/C9H11N5O/c1-4-5(2)12-7-6(11-4)8(15)13-9(10)14(7)3/h1-3H3,(H2,10,13,15)","pKaH1",3.2,,"No details","O","Uncertain","A66",,,"pteridine, 2-amino-1,4-dihydro-1,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2387","Cc1nc2nc(N)n(C)c(=O)c2nc1C","InChI=1S/C9H11N5O/c1-4-5(2)12-7-6(11-4)8(15)14(3)9(10)13-7/h1-3H3,(H2,10,12,13)","pKaH1",2.6,,"No details","O","Uncertain","A66",,,"pteridine, 2-amino-3,4-dihydro-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2388","Cc1nc2c(=O)nc(N)nc-2n(C)c1C","InChI=1S/C9H11N5O/c1-4-5(2)14(3)7-6(11-4)8(15)13-9(10)12-7/h1-3H3,(H2,10,13,15)","pKaH1",6.08,20,"C=0.005","E3bg","Approximate","B123",,,"pteridine, 2-amino-4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2388","Cc1nc2c(=O)nc(N)nc-2n(C)c1C","InChI=1S/C9H11N5O/c1-4-5(2)14(3)7-6(11-4)8(15)13-9(10)12-7/h1-3H3,(H2,10,13,15)","pKa1",12.01,20,"C=0.005","O5","Approximate","B123",,,"pteridine, 2-amino-4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2389","Cc1nc2c(N)nc(=O)n(C)c2nc1C","InChI=1S/C9H11N5O/c1-4-5(2)12-8-6(11-4)7(10)13-9(15)14(8)3/h1-3H3,(H2,10,13,15)","pKaH1",3.62,20,,"O5","Approximate","B123",,,"pteridine, 4-amino-1,2-dihydro-1,6,7-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2390","Nc1nc(O)c2nc(O)cnc2n1","InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)","pKaH1",1.6,20,"C=5x10-5","O6","Uncertain","A33",,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2390","Nc1nc(O)c2nc(O)cnc2n1","InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)","pKa1(anhydrous)",6.59,20,"""Anhydrous"" species","E3bg","Approximate","I3",,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2390","Nc1nc(O)c2nc(O)cnc2n1","InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)","pKa2(anhydrous)",9.31,20,"""Anhydrous"" species","E3bg","Approximate","I3",,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2390","Nc1nc(O)c2nc(O)cnc2n1","InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)","pKa1",6.88,20,"Equilibrium pKs, partial covalent hydration","E3bg","Approximate","I3",,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2390","Nc1nc(O)c2nc(O)cnc2n1","InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)","pKa2",9.32,20,"Equilibrium pKs, partial covalent hydration","E3bg","Approximate","I3",,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2390","Nc1nc(O)c2nc(O)cnc2n1","InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)","pKa1(hydrated)",8.65,20,"Covalently hydrated species","E3bg","Uncertain","I3",,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2390","Nc1nc(O)c2nc(O)cnc2n1","InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)","pKa2(hydrated)",9.99,20,"Covalently hydrated species","E3bg","Uncertain","I3",,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2391","Cc1cnc2nc(N)nc(C)c2n1","InChI=1S/C8H9N5/c1-4-3-10-7-6(11-4)5(2)12-8(9)13-7/h3H,1-2H3,(H2,9,10,12,13)","pKaH1",2.66,20,"C=10-4","O5","Approximate","A42",,,"pteridine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2392","Cc1cnc2c(C)nc(N)nc2n1","InChI=1S/C8H9N5/c1-4-3-10-6-5(2)12-8(9)13-7(6)11-4/h3H,1-2H3,(H2,9,11,12,13)","pKaH1",2.59,20,"C=10-4","O5","Approximate","A42",,,"pteridine, 2-amino-4,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2393","Cc1nc2cnc(N)nc2nc1C","InChI=1S/C8H9N5/c1-4-5(2)12-7-6(11-4)3-10-8(9)13-7/h3H,1-2H3,(H2,9,10,12,13)","pKaH1",3.39,20,"C=0.0025, equilibrium pK, cation is partially covalently hydrated","E3bg","Approximate","A42",,,"pteridine, 2-amino-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2394","Cc1nc2ncnc(N)c2nc1C","InChI=1S/C8H9N5/c1-4-5(2)13-8-6(12-4)7(9)10-3-11-8/h3H,1-2H3,(H2,9,10,11,13)","pKaH1",3.78,20,"C=0.0025","E3bg","Approximate","B122",,,"pteridine, 4-amino-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2395","Cc1nc2nc(N)nc(O)c2nc1C","InChI=1S/C8H9N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h1-2H3,(H3,9,11,12,13,14)","pKaH1",2.6,,"No details","O","Uncertain","A66",,,"pteridine, 2-amino-4-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2396","Nc1nc(O)c2nccnc2n1","InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)","pKaH1",2.27,20,"C=2x10-5 (K1), 4x10-5 (K2)","O5","Approximate","A33",,,"pteridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2396","Nc1nc(O)c2nccnc2n1","InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)","pKa1",7.96,20,"C=2x10-5 (K1), 4x10-5 (K2)","O5","Approximate","A33",,,"pteridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2396","Nc1nc(O)c2nccnc2n1","InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)","pKaH1",2.2,20,"I not stated, may not be thermodynamic constant","E, O","Uncertain","P28",,,"pteridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2396","Nc1nc(O)c2nccnc2n1","InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)","pKa1",7.86,20,"I not stated, may not be thermodynamic constant","E, O","Uncertain","P28",,,"pteridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2397","Nc1ncc2ncc(O)nc2n1","InChI=1S/C6H5N5O/c7-6-9-1-3-5(11-6)10-4(12)2-8-3/h1-2H,(H3,7,9,10,11,12)","pKaH1",1.5,20,,"O5","Uncertain","P31",,,"pteridine, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2397","Nc1ncc2ncc(O)nc2n1","InChI=1S/C6H5N5O/c7-6-9-1-3-5(11-6)10-4(12)2-8-3/h1-2H,(H3,7,9,10,11,12)","pKa1",7.5,20,,"O5","Uncertain","P31",,,"pteridine, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2398","Nc1nc(O)nc2nccnc12","InChI=1S/C6H5N5O/c7-4-3-5(9-2-1-8-3)11-6(12)10-4/h1-2H,(H3,7,9,10,11,12)","pKaH1",2.95,20,"C=0.002","O5","Approximate","B123",,,"pteridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2398","Nc1nc(O)nc2nccnc12","InChI=1S/C6H5N5O/c7-4-3-5(9-2-1-8-3)11-6(12)10-4/h1-2H,(H3,7,9,10,11,12)","pKaH1",3.19,20,"C=0.002","E3bg","Uncertain","A33",,,"pteridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2398","Nc1nc(O)nc2nccnc12","InChI=1S/C6H5N5O/c7-4-3-5(9-2-1-8-3)11-6(12)10-4/h1-2H,(H3,7,9,10,11,12)","pKa1",9.99,20,"C=0.002","E3bg","Approximate","A33",,,"pteridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2399","Cc1nc2nc(O)nc(N)c2nc1C","InChI=1S/C8H9N5O/c1-3-4(2)11-7-5(10-3)6(9)12-8(14)13-7/h1-2H3,(H3,9,11,12,13,14)","pKaH1",3.45,20,,"O5","Approximate","B123",,,"pteridine, 4-amino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2399","Cc1nc2nc(O)nc(N)c2nc1C","InChI=1S/C8H9N5O/c1-3-4(2)11-7-5(10-3)6(9)12-8(14)13-7/h1-2H3,(H3,9,11,12,13,14)","pKa1",10.73,20,,"O5","Approximate","B123",,,"pteridine, 4-amino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2400","CC(C)Oc1nc(N)nc2nccnc12","InChI=1S/C9H11N5O/c1-5(2)15-8-6-7(12-4-3-11-6)13-9(10)14-8/h3-5H,1-2H3,(H2,10,12,13,14)","pKaH1",3.67,20,"I not stated, may not be thermodynamic constant","E, O","Uncertain","P29",,,"pteridine, 2-amino-4-isopropoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2401","Cc1nc2nc(N)nc(OC(C)C)c2nc1C","InChI=1S/C11H15N5O/c1-5(2)17-10-8-9(15-11(12)16-10)14-7(4)6(3)13-8/h5H,1-4H3,(H2,12,14,15,16)","pKaH1",4.34,20,"I not stated, may not be thermodynamic constant","E, O","Uncertain","P29",,,"pteridine, 2-amino-4-isopropoxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2402","COc1nc(N)nc2nccnc12","InChI=1S/C7H7N5O/c1-13-6-4-5(10-3-2-9-4)11-7(8)12-6/h2-3H,1H3,(H2,8,10,11,12)","pKaH1",3.44,20,"C=0.005","E3bg","Approximate","B123",,,"pteridine, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2402","COc1nc(N)nc2nccnc12","InChI=1S/C7H7N5O/c1-13-6-4-5(10-3-2-9-4)11-7(8)12-6/h2-3H,1H3,(H2,8,10,11,12)","pKaH1",3.5,20,"I not stated, may not be thermodynamic constant","E, O","Uncertain","P28",,,"pteridine, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2403","COc1nc(N)nc2nc(C)c(C)nc12","InChI=1S/C9H11N5O/c1-4-5(2)12-7-6(11-4)8(15-3)14-9(10)13-7/h1-3H3,(H2,10,12,13,14)","pKaH1",3.99,20,"I not stated, may not be thermodynamic constant","E, O","Uncertain","P29",,,"pteridine, 2-amino-4-methoxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2404","Cc1nc(N)nc2nccnc12","InChI=1S/C7H7N5/c1-4-5-6(10-3-2-9-5)12-7(8)11-4/h2-3H,1H3,(H2,8,10,11,12)","pKaH1",2.81,20,"C=0.0025","E3bg","Approximate","A42",,,"pteridine, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2405","Cc1cnc2nc(N)ncc2n1","InChI=1S/C7H7N5/c1-4-2-9-6-5(11-4)3-10-7(8)12-6/h2-3H,1H3,(H2,8,9,10,12)","pKaH1",4.03,20,"C=0.005, equilibrium cation is partially covalently hydrated","E3bg","Approximate","A42",,,"pteridine, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2406","Cc1cnc2cnc(N)nc2n1","InChI=1S/C7H7N5/c1-4-2-9-5-3-10-7(8)12-6(5)11-4/h2-3H,1H3,(H2,8,10,11,12)","pKaH1",3.73,20,"C=0.01, equilibrium cation is partially covalently hydrated","E3bg","Approximate","A42",,,"pteridine, 2-amino-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2407","Cc1nc(N)c2nccnc2n1","InChI=1S/C7H7N5/c1-4-11-6(8)5-7(12-4)10-3-2-9-5/h2-3H,1H3,(H2,8,10,11,12)","pKaH1",4.28,20,"C=0.005","E3bg","Approximate","A42",,,"pteridine, 4-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2408","CC1Nc2nc(N)nc(O)c2NC1C","InChI=1S/C8H13N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h3-4,10H,1-2H3,(H4,9,11,12,13,14)","pKaH1",5.6,"Not stated",,"E","Uncertain","P41",,,"pteridine, 2-amino-5,6,7,8-tetrahydro-4-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2408","CC1Nc2nc(N)nc(O)c2NC1C","InChI=1S/C8H13N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h3-4,10H,1-2H3,(H4,9,11,12,13,14)","pKa1",10.4,"Not stated",,"E","Uncertain","P41",,,"pteridine, 2-amino-5,6,7,8-tetrahydro-4-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2409","Cc1nc2nc(N)nc(C)c2nc1C","InChI=1S/C9H11N5/c1-4-5(2)12-8-7(11-4)6(3)13-9(10)14-8/h1-3H3,(H2,10,12,13,14)","pKaH1",2.99,20,"C=5x10-5","O5","Approximate","A42",,,"pteridine, 2-amino-4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2410","Oc1ncnc2ncc(CNc3ccccc3)nc12","InChI=1S/C13H11N5O/c19-13-11-12(16-8-17-13)15-7-10(18-11)6-14-9-4-2-1-3-5-9/h1-5,7-8,14H,6H2,(H,15,16,17,19)","pKaH1","<3",20,"C=0.001","E3bg","Very uncertain","A15",,,"pteridine, 6-anilinomethyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2410","Oc1ncnc2ncc(CNc3ccccc3)nc12","InChI=1S/C13H11N5O/c19-13-11-12(16-8-17-13)15-7-10(18-11)6-14-9-4-2-1-3-5-9/h1-5,7-8,14H,6H2,(H,15,16,17,19)","pKa1",7.93,20,"C=0.001","E3bg","Approximate","A15",,,"pteridine, 6-anilinomethyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","20 (assumed)", +"perrin2411","Cc1nc2c(=O)nc(O)nc-2n(Cc2ccccc2)c1C","InChI=1S/C15H14N4O2/c1-9-10(2)19(8-11-6-4-3-5-7-11)13-12(16-9)14(20)18-15(21)17-13/h3-7H,8H2,1-2H3,(H,18,20,21)","pKaH1",0.25,20,"I not stated, may not be thermodynamic constant","E, I","Uncertain","P30",,,"pteridine, 8-benzyl-4,8-dihydro-2-hydroxy-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2411","Cc1nc2c(=O)nc(O)nc-2n(Cc2ccccc2)c1C","InChI=1S/C15H14N4O2/c1-9-10(2)19(8-11-6-4-3-5-7-11)13-12(16-9)14(20)18-15(21)17-13/h3-7H,8H2,1-2H3,(H,18,20,21)","pKa1",9.04,20,"I not stated, may not be thermodynamic constant","E, I","Uncertain","P30",,,"pteridine, 8-benzyl-4,8-dihydro-2-hydroxy-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2412","Cc1ncnc2c1N(C=O)CCN2Cc1ccccc1","InChI=1S/C15H16N4O/c1-12-14-15(17-10-16-12)18(7-8-19(14)11-20)9-13-5-3-2-4-6-13/h2-6,10-11H,7-9H2,1H3","pKaH1",5.42,20,,"O5","Approximate","B106",,,"pteridine, 8-benzyl-5-formyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2414","CN(C)c1nc2c(c(C(=O)O)n1)N=C(O)CN2","InChI=1S/C9H11N5O3/c1-14(2)9-12-6(8(16)17)5-7(13-9)10-3-4(15)11-5/h3H2,1-2H3,(H,11,15)(H,16,17)(H,10,12,13)","pKaH1",7.31,25,"C=0.0015","E3bg","Uncertain","C36",,,"pteridine, 4-carboxy-2-dimethylamino-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room", +"perrin2415","CCOc1nc2c(c(C(=O)O)n1)N=C(O)CN2","InChI=1S/C9H10N4O4/c1-2-17-9-12-6(8(15)16)5-7(13-9)10-3-4(14)11-5/h2-3H2,1H3,(H,11,14)(H,15,16)(H,10,12,13)","pKaH1",0.81,25,"In aq. NaOH solutions","O6","Uncertain","C36",,,"pteridine, 4-carboxy-2-ethoxy-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room","NaOH" +"perrin2415","CCOc1nc2c(c(C(=O)O)n1)N=C(O)CN2","InChI=1S/C9H10N4O4/c1-2-17-9-12-6(8(15)16)5-7(13-9)10-3-4(14)11-5/h2-3H2,1H3,(H,11,14)(H,15,16)(H,10,12,13)","pKa1",5.31,25,"C=0.004","E3bg","Uncertain","C36",,,"pteridine, 4-carboxy-2-ethoxy-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","Room", +"perrin2415","CCOc1nc2c(c(C(=O)O)n1)N=C(O)CN2","InChI=1S/C9H10N4O4/c1-2-17-9-12-6(8(15)16)5-7(13-9)10-3-4(14)11-5/h2-3H2,1H3,(H,11,14)(H,15,16)(H,10,12,13)","pKa2",12.83,25,"In aq. NaOH solutions","O7","Uncertain","C36",,,"pteridine, 4-carboxy-2-ethoxy-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","Room","NaOH" +"perrin2416","Clc1cnc2ncncc2n1","InChI=1S/C6H3ClN4/c7-5-2-9-6-4(11-5)1-8-3-10-6/h1-3H","pKaH1",3.68,20,"C=10-4, in 0.01M formate buffers, cation hydrates covalently, equilibrium pK","O5","Approximate","C34",,,"pteridine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2417","CCOC(=O)c1nc(Cl)nc2c1N=C(O)CN2","InChI=1S/C9H9ClN4O3/c1-2-17-8(16)6-5-7(14-9(10)13-6)11-3-4(15)12-5/h2-3H2,1H3,(H,12,15)(H,11,13,14)","pKaH1",-0.54,25,"In aq. H2SO4 solutions","O6","Uncertain","C36",,,"pteridine, 2-chloro-4-ethoxycarbonyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room","H2SO4" +"perrin2418","CCN1CCNc2c(C)nc(Cl)nc21","InChI=1S/C9H13ClN4/c1-3-14-5-4-11-7-6(2)12-9(10)13-8(7)14/h11H,3-5H2,1-2H3","pKaH1",3.76,20,,"O5","Uncertain","B107",,,"pteridine, 2-chloro-8-ethyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2419","N#CCC1Nc2ncncc2N=C1O","InChI=1S/C8H7N5O/c9-2-1-5-8(14)13-6-3-10-4-11-7(6)12-5/h3-5H,1H2,(H,13,14)(H,10,11,12)","pKaH1",4.16,20,"C=0.0025","E3bg","Approximate","A25",,,"pteridine, 7-cyanomethyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2419","N#CCC1Nc2ncncc2N=C1O","InChI=1S/C8H7N5O/c9-2-1-5-8(14)13-6-3-10-4-11-7(6)12-5/h3-5H,1H2,(H,13,14)(H,10,11,12)","pKa1",9.91,20,"C=0.0025","E3bg","Approximate","A25",,,"pteridine, 7-cyanomethyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2420","CC(=O)N1CCN(C(C)=O)c2c(C)ncnc21","InChI=1S/C11H14N4O2/c1-7-10-11(13-6-12-7)15(9(3)17)5-4-14(10)8(2)16/h6H,4-5H2,1-3H3","pKaH1",2.12,20,"C=0.01","E3bg","Approximate","B106",,,"pteridine, 5,8-diacetyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2421","Nc1nc(N)c2nccnc2n1","InChI=1S/C6H6N6/c7-4-3-5(10-2-1-9-3)12-6(8)11-4/h1-2H,(H4,7,8,10,11,12)","pKaH1",5.3,20,"C=0.002","E3bg","Approximate","A33",,,"pteridine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2421","Nc1nc(N)c2nccnc2n1","InChI=1S/C6H6N6/c7-4-3-5(10-2-1-9-3)12-6(8)11-4/h1-2H,(H4,7,8,10,11,12)","pKaH2","<0.5",20,"C=0.017","E3bg","Uncertain","A33",,,"pteridine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2422","Nc1cnc2ncnc(N)c2n1","InChI=1S/C6H6N6/c7-3-1-9-6-4(12-3)5(8)10-2-11-6/h1-2H,(H2,7,12)(H2,8,9,10,11)","pKaH1",4.33,20,"C=2x10-4","O5","Approximate","A43",,,"pteridine, 4,6-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2423","Nc1cnc2c(N)ncnc2n1","InChI=1S/C6H6N6/c7-3-1-9-4-5(8)10-2-11-6(4)12-3/h1-2H,(H4,7,8,10,11,12)","pKaH1",4.96,20,"C=0.001","E3bg","Approximate","A43",,,"pteridine, 4,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2424","CCOC(=O)C(C(=O)OCC)C1Nc2ncncc2N=C1O","InChI=1S/C13H16N4O5/c1-3-21-12(19)8(13(20)22-4-2)9-11(18)16-7-5-14-6-15-10(7)17-9/h5-6,8-9H,3-4H2,1-2H3,(H,16,18)(H,14,15,17)","pKaH1",4.11,20,"C=0.0025 (K1), 0.005 (K2)","E3bg","Approximate","A25",,,"pteridine, 7-di(ethoxycarbonyl)methyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2424","CCOC(=O)C(C(=O)OCC)C1Nc2ncncc2N=C1O","InChI=1S/C13H16N4O5/c1-3-21-12(19)8(13(20)22-4-2)9-11(18)16-7-5-14-6-15-10(7)17-9/h5-6,8-9H,3-4H2,1-2H3,(H,16,18)(H,14,15,17)","pKa1",10.19,20,"C=0.0025 (K1), 0.005 (K2)","E3bg","Approximate","A25",,,"pteridine, 7-di(ethoxycarbonyl)methyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2425","OC1=Nc2cnc(O)nc2NC1","InChI=1S/C6H6N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1H,2H2,(H,9,11)(H2,7,8,10,12)","pKaH1",2.8,20,,"E3bg or O5","Uncertain","A46",,,"pteridine, 7,8-dihydro-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2425","OC1=Nc2cnc(O)nc2NC1","InChI=1S/C6H6N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1H,2H2,(H,9,11)(H2,7,8,10,12)","pKa1",10.22,20,,"E3bg or O5","Uncertain","A46",,,"pteridine, 7,8-dihydro-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2426","CN1c2cncnc2N=C(O)C1O","InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,7,13H,1H3,(H,8,9,10,12)","pKaH1",2.88,20,"C=0.01","E3bg","Approximate","B128",,,"pteridine, 5,6-dihydro-6,7-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2426","CN1c2cncnc2N=C(O)C1O","InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,7,13H,1H3,(H,8,9,10,12)","pKa1",9.36,20,"C=0.01","E3bg","Approximate","B128",,,"pteridine, 5,6-dihydro-6,7-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2427","CC1=Nc2c(C)ncnc2NC1","InChI=1S/C8H10N4/c1-5-3-9-8-7(12-5)6(2)10-4-11-8/h4H,3H2,1-2H3,(H,9,10,11)","pKaH1",6,20,,"E3bg or O5","Uncertain","A46",,,"pteridine, 7,8-dihydro-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2428","OC1=Nc2nccnc2CN1","InChI=1S/C6H6N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-2H,3H2,(H2,8,9,10,11)","pKaH1",0,20,"C=10-4, unstable in alkali","O6","Uncertain","A45",,,"pteridine, 3,4-dihydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2428","OC1=Nc2nccnc2CN1","InChI=1S/C6H6N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-2H,3H2,(H2,8,9,10,11)","pKa1",12.6,20,"C=10-4, unstable in alkali","O7","Uncertain","A45",,,"pteridine, 3,4-dihydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","20 (assumed)", +"perrin2429","OC1NC=Nc2nccnc21","InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3,6,11H,(H,8,9,10)","pKaH1",4.75,20,"Neutral molecule partially dehydrates to pteridine","O5","Approximate","P23",,,"pteridine, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2429","OC1NC=Nc2nccnc21","InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3,6,11H,(H,8,9,10)","pKa1",11.25,20,"Neutral molecule partially dehydrates to pteridine","O5","Approximate","P23",,,"pteridine, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2430","Oc1ncnc2c1NCC=N2","InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h2-3,7H,1H2,(H,9,10,11)","pKaH1",2.94,20,,"E3bg or O5","Uncertain","A46",,,"pteridine, 5,6-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2430","Oc1ncnc2c1NCC=N2","InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h2-3,7H,1H2,(H,9,10,11)","pKa1",10.24,20,,"E3bg or O5","Uncertain","A46",,,"pteridine, 5,6-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2431","OC1=Nc2ncncc2NC1","InChI=1S/C6H6N4O/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1,3,8H,2H2,(H,7,9,10,11)","pKaH1",3.34,20,"C=0.0025","E3bg","Approximate","A32",,,"pteridine, 5,6-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2431","OC1=Nc2ncncc2NC1","InChI=1S/C6H6N4O/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1,3,8H,2H2,(H,7,9,10,11)","pKa1",9.96,20,"C=0.0025","E3bg","Approximate","A32",,,"pteridine, 5,6-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2432","Oc1ncc2c(n1)NCC=N2","InChI=1S/C6H6N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1,3H,2H2,(H2,8,9,10,11)","pKaH1",3.46,20,"C=0.02","E3bg","Approximate","A45",,,"pteridine, 7,8-dihydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2433","Oc1ncnc2c1N=CCN2","InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1,3H,2H2,(H2,8,9,10,11)","pKaH1",0.32,20,,"O6","Approximate","A46",,,"pteridine, 7,8-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2433","Oc1ncnc2c1N=CCN2","InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1,3H,2H2,(H2,8,9,10,11)","pKa1",12.13,20,,"O7","Uncertain","A46",,,"pteridine, 7,8-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","20 (assumed)", +"perrin2434","OC1=Nc2cncnc2NC1","InChI=1S/C6H6N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1,3H,2H2,(H,10,11)(H,7,8,9)","pKaH1",4.76,20,"C=0.002","E3bg","Approximate","A32",,,"pteridine, 7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2434","OC1=Nc2cncnc2NC1","InChI=1S/C6H6N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1,3H,2H2,(H,10,11)(H,7,8,9)","pKa1",10.56,20,"C=0.002","E3bg","Approximate","A32",,,"pteridine, 7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2435","CC1=Nc2c(C)nc(O)nc2NC1","InChI=1S/C8H10N4O/c1-4-3-9-7-6(10-4)5(2)11-8(13)12-7/h3H2,1-2H3,(H2,9,11,12,13)","pKaH1",3.96,20,"C=0.01","E3bg","Approximate","A45",,,"pteridine, 7,8-dihydro-2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2435","CC1=Nc2c(C)nc(O)nc2NC1","InChI=1S/C8H10N4O/c1-4-3-9-7-6(10-4)5(2)11-8(13)12-7/h3H2,1-2H3,(H2,9,11,12,13)","pKa1",12.5,20,"C=10-4","O7","Uncertain","A45",,,"pteridine, 7,8-dihydro-2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2437","Cc1nc2c(=O)nc(O)nc-2n(CCO)c1C","InChI=1S/C10H12N4O3/c1-5-6(2)14(3-4-15)8-7(11-5)9(16)13-10(17)12-8/h15H,3-4H2,1-2H3,(H,13,16,17)","pKaH1",0.5,20,"I not stated, may not be thermodynamic constants","E or O","Uncertain","P30",,,"pteridine, 4,8-dihydro-2-hydroxy-8-(2-hydroxyethyl)-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2437","Cc1nc2c(=O)nc(O)nc-2n(CCO)c1C","InChI=1S/C10H12N4O3/c1-5-6(2)14(3-4-15)8-7(11-5)9(16)13-10(17)12-8/h15H,3-4H2,1-2H3,(H,13,16,17)","pKa1",9.35,20,"I not stated, may not be thermodynamic constants","E or O","Uncertain","P30",,,"pteridine, 4,8-dihydro-2-hydroxy-8-(2-hydroxyethyl)-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2438","Cc1nc2c(O)nc(=N)nc-2n(C)c1C","InChI=1S/C9H11N5O/c1-4-5(2)14(3)7-6(11-4)8(15)13-9(10)12-7/h1-3H3,(H2,10,13,15)","pKaH1",5.84,"not_stated","C=0.001","E3bg","Uncertain","F15",,,"pteridine, 2,8-dihydro-4-hydroxy-2-imino-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2438","Cc1nc2c(O)nc(=N)nc-2n(C)c1C","InChI=1S/C9H11N5O/c1-4-5(2)14(3)7-6(11-4)8(15)13-9(10)12-7/h1-3H3,(H2,10,13,15)","pKa1",8.91,"not_stated","C=0.001","E3bg","Uncertain","F15",,,"pteridine, 2,8-dihydro-4-hydroxy-2-imino-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2439","Cc1cnc2c(n1)CNC(O)=N2","InChI=1S/C7H8N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h2H,3H2,1H3,(H2,8,9,11,12)","pKaH1",0.2,20,"C=10-4, in aq. H2SO4 solutions","O6","Approximate","A45",,,"pteridine, 3,4-dihydro-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2439","Cc1cnc2c(n1)CNC(O)=N2","InChI=1S/C7H8N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h2H,3H2,1H3,(H2,8,9,11,12)","pKa1",13.05,20,"C=10-4","O7","Uncertain","A45",,,"pteridine, 3,4-dihydro-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2440","CC1=Nc2nccnc2C(O)N1","InChI=1S/C7H8N4O/c1-4-10-6-5(7(12)11-4)8-2-3-9-6/h2-3,7,12H,1H3,(H,9,10,11)","pKaH1",5.45,20,"From equilibrium pK of 2-methyl pteridine, taking concentration ratio of 2-methylpteridine to 3,4-dihydro-4-hydroxy-2-methylpteridine of 2.8",,"Uncertain","P23",,,"pteridine, 3,4-dihydro-4-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2441","Cc1cnc2c(n1)N=CNC2O","InChI=1S/C7H8N4O/c1-4-2-8-5-6(11-4)9-3-10-7(5)12/h2-3,7,12H,1H3,(H,9,10,11)","pKaH1",4.91,25,"From equilibrium pK of 7-methylpteridine, taking concentration ratio of 7-methylpteridine to 3,4-dihydro-4-hydroxy-7-methylpteridine of 25",,"Uncertain","P23",,,"pteridine, 3,4-dihydro-4-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2441","Cc1cnc2c(n1)N=CNC2O","InChI=1S/C7H8N4O/c1-4-2-8-5-6(11-4)9-3-10-7(5)12/h2-3,7,12H,1H3,(H,9,10,11)","pKa1",11.76,25,"From equilibrium pK of 7-methylpteridine, taking concentration ratio of 7-methylpteridine to 3,4-dihydro-4-hydroxy-7-methylpteridine of 25",,"Uncertain","P23",,,"pteridine, 3,4-dihydro-4-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2442","CC1=Nc2cnc(O)nc2NC1","InChI=1S/C7H8N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h3H,2H2,1H3,(H2,8,9,11,12)","pKaH1",3.38,20,"C=0.02","E3bg","Approximate","A45",,,"pteridine, 7,8-dihydro-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2442","CC1=Nc2cnc(O)nc2NC1","InChI=1S/C7H8N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h3H,2H2,1H3,(H2,8,9,11,12)","pKa1",11.89,20,"C=10-4","O5","Approximate","A45",,,"pteridine, 7,8-dihydro-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2443","Cn1c(=O)nc(O)c2nccnc21","InChI=1S/C7H6N4O2/c1-11-5-4(8-2-3-9-5)6(12)10-7(11)13/h2-3H,1H3,(H,10,12,13)","pKaH1",-2.81,25,"In aq. H2SO4 solutions","O6","Uncertain","L52",,,"pteridine, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","room_temp.","H2SO4" +"perrin2443","Cn1c(=O)nc(O)c2nccnc21","InChI=1S/C7H6N4O2/c1-11-5-4(8-2-3-9-5)6(12)10-7(11)13/h2-3H,1H3,(H,10,12,13)","pKa1",8.45,20,"May not be thermodynamic constant","E or O","Uncertain","P26",,,"pteridine, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2444","CN1C(=O)c2nccnc2NC1O","InChI=1S/C7H8N4O2/c1-11-6(12)4-5(10-7(11)13)9-3-2-8-4/h2-3,7,13H,1H3,(H,9,10)","pKaH1",-2.75,25,"In aq. H2SO4 solutions","O6","Uncertain","L52",," “Note from transcription: Naming for “Pteridine, 1,4(or 3,4)-dihydro-2(or 4)-hydroxy-3-methyl-4(or 2)-oxo-”","pteridine, 1(3),4-dihydro-2(4)-hydroxy-3-methyl-4(2)-oxo-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH","room_temp.","H2SO4" +"perrin2444","CN1C(=O)c2nccnc2NC1O","InChI=1S/C7H8N4O2/c1-11-6(12)4-5(10-7(11)13)9-3-2-8-4/h2-3,7,13H,1H3,(H,9,10)","pKa1",8,20,"May not be thermodynamic constant","E or O","Uncertain","P26",," “Note from transcription: Naming for “Pteridine, 1,4(or 3,4)-dihydro-2(or 4)-hydroxy-3-methyl-4(or 2)-oxo-”","pteridine, 1(3),4-dihydro-2(4)-hydroxy-3-methyl-4(2)-oxo-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin2445","Cc1nc2c(=O)nc(O)nc-2n(C)c1C","InChI=1S/C9H10N4O2/c1-4-5(2)13(3)7-6(10-4)8(14)12-9(15)11-7/h1-3H3,(H,12,14,15)","pKaH1",0.85,20,"I not stated, may not be thermodynamic constant","E or I","Uncertain","P30",,,"pteridine, 4,8-dihydro-2-hydroxy-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2445","Cc1nc2c(=O)nc(O)nc-2n(C)c1C","InChI=1S/C9H10N4O2/c1-4-5(2)13(3)7-6(10-4)8(14)12-9(15)11-7/h1-3H3,(H,12,14,15)","pKa1",9.86,20,"I not stated, may not be thermodynamic constant","E or I","Uncertain","P30",,,"pteridine, 4,8-dihydro-2-hydroxy-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2446","Cn1cnc(=N)c2nccnc21","InChI=1S/C7H7N5/c1-12-4-11-6(8)5-7(12)10-3-2-9-5/h2-4,8H,1H3","pKaH1",9.48,20,"C=0.005, as hydrochloride","E3bg","Approximate","B122",,,"pteridine, 1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2447","Cc1nc2c(=N)ncn(C)c2nc1C","InChI=1S/C9H11N5/c1-5-6(2)13-9-7(12-5)8(10)11-4-14(9)3/h4,10H,1-3H3","pKaH1",10.44,20,"C=0.005, as hydrochloride","E3bg","Approximate","B122",,,"pteridine, 1,4-dihydro-4-imino-1,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2448","Cc1nc2cnc(=N)nc-2n(C)c1C","InChI=1S/C9H11N5/c1-5-6(2)14(3)8-7(12-5)4-11-9(10)13-8/h4,10H,1-3H3","pKaH1",5.59,"not_stated","C=0.001","E3bg","Uncertain","F15",,,"pteridine, 2,8-dihydro-2-imino-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2449","CN=c1ncn(C)c2nccnc12","InChI=1S/C8H9N5/c1-9-7-6-8(11-4-3-10-6)13(2)5-12-7/h3-5H,1-2H3","pKaH1",10.3,20,"C=0.01, as hydrochloride","E3bg","Approximate","B122",,,"pteridine, 1,4-dihydro-1-methyl-4-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2450","Cn1c(=O)ncc2nccnc21","InChI=1S/C7H6N4O/c1-11-6-5(4-10-7(11)12)8-2-3-9-6/h2-4H,1H3","pKaH1","<1",20,"C=0.01","E3bg","Very uncertain","A35",,,"pteridine, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2450","Cn1c(=O)ncc2nccnc21","InChI=1S/C7H6N4O/c1-11-6-5(4-10-7(11)12)8-2-3-9-6/h2-4H,1H3","pKa1",11.46,20,"C=0.01","E3bg","Approximate","A35",,,"pteridine, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","20 (assumed)", +"perrin2451","Cn1cnc(=O)c2nccnc21","InChI=1S/C7H6N4O/c1-11-4-10-7(12)5-6(11)9-3-2-8-5/h2-4H,1H3","pKaH1",1.18,20,"C=0.025","E3bg","Uncertain","B128",,,"pteridine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2452","Cn1cc2nccnc2nc1=O","InChI=1S/C7H6N4O/c1-11-4-5-6(10-7(11)12)9-3-2-8-5/h2-4H,1H3","pKaH1","<1",20,"C=0.01","E3bg","Very uncertain","A135",,,"pteridine, 2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2452","Cn1cc2nccnc2nc1=O","InChI=1S/C7H6N4O/c1-11-4-5-6(10-7(11)12)9-3-2-8-5/h2-4H,1H3","pKa1",11.04,20,"C=0.01","E3bg","Approximate","A135",,,"pteridine, 2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2453","Cn1cnc2nccnc2c1=O","InChI=1S/C7H6N4O/c1-11-4-10-6-5(7(11)12)8-2-3-9-6/h2-4H,1H3","pKaH1",-0.47,20,"C=10-4, in aq. H2SO4 solutions","O6","Uncertain","B128",,,"pteridine, 3,4-dihydro-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2454","Cn1c(=O)cnc2ncncc21","InChI=1S/C7H6N4O/c1-11-5-2-8-4-10-7(5)9-3-6(11)12/h2-4H,1H3","pKaH1",3.7,20,"C=0.01","E3bg","Approximate","A35",,,"pteridine, 5,6-dihydro-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2454","Cn1c(=O)cnc2ncncc21","InChI=1S/C7H6N4O/c1-11-5-2-8-4-10-7(5)9-3-6(11)12/h2-4H,1H3","pKa1",10.6,20,"C=0.01","E3bg","Uncertain","A35",,,"pteridine, 5,6-dihydro-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2455","Cn1c(=O)cnc2cncnc21","InChI=1S/C7H6N4O/c1-11-6(12)3-9-5-2-8-4-10-7(5)11/h2-4H,1H3","pKaH1",1.1,20,"C=0.03","E3bg","Uncertain","A32",,,"pteridine, 7,8-dihydro-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2456","CN=c1ncn(C)c2nc(C)c(C)nc12","InChI=1S/C10H13N5/c1-6-7(2)14-10-8(13-6)9(11-3)12-5-15(10)4/h5H,1-4H3","pKaH1",11.39,20,"C=0.01, as hydrochloride","E3bg","Approximate","B122",,,"pteridine, 1,4-dihydro-1,6,7-trimethyl-4-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2457","CN=c1ncc2nc(C)c(C)n(C)c-2n1","InChI=1S/C10H13N5/c1-6-7(2)15(4)9-8(13-6)5-12-10(11-3)14-9/h5H,1-4H3","pKaH1",6.1,"not_stated","C=0.001","E3bg","Uncertain","F15",,,"pteridine, 2,8-dihydro-6,7,8-trimethyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2458","CN=c1ncnc2n(C)c(C)c(C)nc1-2","InChI=1S/C10H13N5/c1-6-7(2)15(4)10-8(14-6)9(11-3)12-5-13-10/h5H,1-4H3","pKaH1",6.62,20,"C=0.0017, as hydrochloride","E3bg","Approximate","B122",,,"pteridine, 4,8-dihydro-6,7,8-trimethyl-4-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2459","Cc1nc2c(=O)ncn(C)c2nc1C","InChI=1S/C9H10N4O/c1-5-6(2)12-8-7(11-5)9(14)10-4-13(8)3/h4H,1-3H3","pKaH1",1.73,20,"C=2.5x10-5","O6","Approximate","B122",,,"pteridine, 1,4-dihydro-1,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2460","Cc1nc2cn(C)c(=O)nc2nc1C","InChI=1S/C9H10N4O/c1-5-6(2)11-8-7(10-5)4-13(3)9(14)12-8/h4H,1-3H3","pKaH1","<2",20,"C=0.05","E3bg","Very uncertain","B128",,,"pteridine, 2,3-dihydro-3,6,7-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2460","Cc1nc2cn(C)c(=O)nc2nc1C","InChI=1S/C9H10N4O/c1-5-6(2)11-8-7(10-5)4-13(3)9(14)12-8/h4H,1-3H3","pKa1",11.43,20,"C=0.05","E3bg","Approximate","B128",,,"pteridine, 2,3-dihydro-3,6,7-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2461","Cc1nc2cnc(=O)nc-2n(C)c1C","InChI=1S/C9H10N4O/c1-5-6(2)13(3)8-7(11-5)4-10-9(14)12-8/h4H,1-3H3","pKaH1","<2",20,"C=0.0025","E3bg","Very uncertain","B128",,,"pteridine, 2,8-dihydro-6,7,8-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2461","Cc1nc2cnc(=O)nc-2n(C)c1C","InChI=1S/C9H10N4O/c1-5-6(2)13(3)8-7(11-5)4-10-9(14)12-8/h4H,1-3H3","pKa1",10.28,20,"C=0.0025","E3bg","Approximate","B128",,,"pteridine, 2,8-dihydro-6,7,8-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2462","Cc1nc2ncn(C)c(=O)c2nc1C","InChI=1S/C9H10N4O/c1-5-6(2)12-8-7(11-5)9(14)13(3)4-10-8/h4H,1-3H3","pKaH1",-0.05,20,"No details",,"Uncertain","B117",,,"pteridine, 3,4-dihydro-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2463","Cc1nc2c(=O)ncnc-2n(C)c1C","InChI=1S/C9H10N4O/c1-5-6(2)13(3)8-7(12-5)9(14)11-4-10-8/h4H,1-3H3","pKaH1",4.7,20,"Not thermodynamic constants","E3bg","Uncertain","B128",,,"pteridine, 4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2463","Cc1nc2c(=O)ncnc-2n(C)c1C","InChI=1S/C9H10N4O/c1-5-6(2)13(3)8-7(12-5)9(14)11-4-10-8/h4H,1-3H3","pKa1",9.46,20,"Not thermodynamic constants","E3bg","Uncertain","B128",,,"pteridine, 4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2464","Oc1nc(O)c2nccnc2n1","InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)","pKaH1","<1.0",20,"C=0.05","E3bg","Uncertain","A32",,,"pteridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2464","Oc1nc(O)c2nccnc2n1","InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)","pKa1",7.94,20,"C=0.01","E3bg","Approximate","A32",,,"pteridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2464","Oc1nc(O)c2nccnc2n1","InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)","pKaH1",-3,25,"C=5x10-5, in aq. H2SO4 solutions","O6","Uncertain","L52",,,"pteridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","room_temp.","H2SO4" +"perrin2464","Oc1nc(O)c2nccnc2n1","InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)","pKa2",12.64,25,"Also calculates pK excited states from spectral shifts","O6","Uncertain","L52",,,"pteridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","room_temp. (assumed)", +"perrin2464","Oc1nc(O)c2nccnc2n1","InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)","pKa1",7.95,,"May not be thermodynamic constant","E or O","Uncertain","P26",,,"pteridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2465","Oc1nc2cncnc2nc1O","InChI=1S/C6H4N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)","pKaH1","<2.7",20,"C=0.002","E3bg","Uncertain","A32",,,"pteridine, 6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2465","Oc1nc2cncnc2nc1O","InChI=1S/C6H4N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)","pKa2",10,20,"C=0.002","E3bg","Uncertain","A32",,,"pteridine, 6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2465","Oc1nc2cncnc2nc1O","InChI=1S/C6H4N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)","pKa1",6.89,20,"C=0.002","E3bg","Approximate","A32",,,"pteridine, 6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2466","Cc1nc2cncnc2nc1C","InChI=1S/C8H8N4/c1-5-6(2)12-8-7(11-5)3-9-4-10-8/h3-4H,1-2H3","pKaH1",2.86,20,"C=0.05 probably equilibrium pK involving covalently-hydrated cation","E3bg","Approximate","A71",,,"pteridine, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2467","CN(C)c1ncc2nccnc2n1","InChI=1S/C8H9N5/c1-13(2)8-11-5-6-7(12-8)10-4-3-9-6/h3-5H,1-2H3","pKaH1",3,20,"C=0.01","E3bg","Approximate","A31",,,"pteridine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2468","CN(C)c1ncnc2nccnc12","InChI=1S/C8H9N5/c1-13(2)8-6-7(11-5-12-8)10-4-3-9-6/h3-5H,1-2H3","pKaH1",4.3,20,"C=0.01","E3bg","Approximate","A33",,,"pteridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2469","CN(C)c1cnc2ncncc2n1","InChI=1S/C8H9N5/c1-13(2)7-4-10-8-6(12-7)3-9-5-11-8/h3-5H,1-2H3","pKaH1",4.29,20,"C=0.005","E3bg","Approximate","A32",,,"pteridine, 6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2470","CN(C)c1cnc2cncnc2n1","InChI=1S/C8H9N5/c1-13(2)7-4-10-6-3-9-5-11-8(6)12-7/h3-5H,1-2H3","pKaH1",2.5,20,"C=0.01","E3bg","Approximate","A34",,,"pteridine, 7-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2471","Cc1nc2ncnc(N(C)C)c2nc1C","InChI=1S/C10H13N5/c1-6-7(2)14-9-8(13-6)10(15(3)4)12-5-11-9/h5H,1-4H3","pKaH1",4.82,20,"C=0.0025","E3bg","Approximate","B122",,,"pteridine, 4-dimethylamino-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2472","CCOC(=O)c1nc(N(C)C)nc2c1N=C(O)CN2","InChI=1S/C11H15N5O3/c1-4-19-10(18)8-7-9(12-5-6(17)13-7)15-11(14-8)16(2)3/h4-5H2,1-3H3,(H,13,17)(H,12,14,15)","pKaH1",4.53,25,,"O5","Uncertain","C36",,,"pteridine, 2-dimethylamino-4-ethoxycarbonyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room", +"perrin2473","CN(C)c1nc(O)c2nccnc2n1","InChI=1S/C8H9N5O/c1-13(2)8-11-6-5(7(14)12-8)9-3-4-10-6/h3-4H,1-2H3,(H,10,11,12,14)","pKaH1",2.26,20,"I not stated, may not be thermodynamic constant","E or O","Uncertain","P28",,,"pteridine, 2-dimethylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2473","CN(C)c1nc(O)c2nccnc2n1","InChI=1S/C8H9N5O/c1-13(2)8-11-6-5(7(14)12-8)9-3-4-10-6/h3-4H,1-2H3,(H,10,11,12,14)","pKa1",7.81,20,"I not stated, may not be thermodynamic constant","E or O","Uncertain","P28",,,"pteridine, 2-dimethylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2474","CNc1ncnc2nc(C)c(C)nc12","InChI=1S/C9H11N5/c1-5-6(2)14-9-7(13-5)8(10-3)11-4-12-9/h4H,1-3H3,(H,10,11,12,14)","pKaH1",4.15,20,"C=0.0025","E3bg","Approximate","B122",,,"pteridine, 6,7-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2475","CCOC(=O)c1nc(O)nc2c1N=C(O)CN2","InChI=1S/C9H10N4O4/c1-2-17-8(15)6-5-7(13-9(16)12-6)10-3-4(14)11-5/h2-3H2,1H3,(H,11,14)(H2,10,12,13,16)","pKaH1",1.75,25,,"O5","Uncertain","C36",,,"pteridine, 4-ethoxycarbonyl-7,8-dihydro-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room", +"perrin2476","CCOC(=O)c1nc(OCC)nc2c1N=C(O)CN2","InChI=1S/C11H14N4O4/c1-3-18-10(17)8-7-9(12-5-6(16)13-7)15-11(14-8)19-4-2/h3-5H2,1-2H3,(H,13,16)(H,12,14,15)","pKaH1",3.14,25,"C=4x10-5","O5","Uncertain","C36",,,"pteridine, 2-ethoxy-4-ethoxycarbonyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room", +"perrin2477","CCn1c2nc(O)nc(=O)c-2nc(C)c1C","InChI=1S/C10H12N4O2/c1-4-14-6(3)5(2)11-7-8(14)12-10(16)13-9(7)15/h4H2,1-3H3,(H,13,15,16)","pKaH1",0.9,20,"I not stated, may not be thermodynamic constant","E or O","Uncertain","P30",,,"pteridine, 8-ethyl-4,8-dihydro-2-hydroxy-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2477","CCn1c2nc(O)nc(=O)c-2nc(C)c1C","InChI=1S/C10H12N4O2/c1-4-14-6(3)5(2)11-7-8(14)12-10(16)13-9(7)15/h4H2,1-3H3,(H,13,15,16)","pKa1",10.12,20,"I not stated, may not be thermodynamic constant","E or O","Uncertain","P30",,,"pteridine, 8-ethyl-4,8-dihydro-2-hydroxy-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2478","O=CN1CCNc2ncncc21","InChI=1S/C7H8N4O/c12-5-11-2-1-9-7-6(11)3-8-4-10-7/h3-5H,1-2H2,(H,8,9,10)","pKaH1",4.99,20,"C=0.0025","E3bg","Approximate","B107",,,"pteridine, 5-formyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2479","Cc1ncnc2c1N(C=O)CCN2","InChI=1S/C8H10N4O/c1-6-7-8(11-4-10-6)9-2-3-12(7)5-13/h4-5H,2-3H2,1H3,(H,9,10,11)","pKaH1",5.42,20,"C=0.01","E3bg","Approximate","B106",,,"pteridine, 5-formyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2480","NNc1ncnc2nccnc12","InChI=1S/C6H6N6/c7-12-6-4-5(10-3-11-6)9-2-1-8-4/h1-3H,7H2,(H,9,10,11,12)","pKaH1",3.98,20,"C=0.005","E3bg","Approximate","A34",,,"pteridine, 4-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2481","Oc1ncc2nccnc2n1","InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)","pKaH1","<2",20,"C=0.01","E3bg","Uncertain","A31",,,"pteridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2481","Oc1ncc2nccnc2n1","InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)","pKa1",11.16,20,"C=0.01","E3bg","Approximate","A31",,,"pteridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2481","Oc1ncc2nccnc2n1","InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)","pKa1(anhydrous)",7.7,20,"True of anhydrous species, rapid titration","E3bg","Uncertain","P25",,,"pteridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2481","Oc1ncc2nccnc2n1","InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)","pKaH1(hydrate)",10.15,20,"Equilibrium pK involving covalently hydrated neutral molecule","E3bg","Approximate","P25",,,"pteridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2481","Oc1ncc2nccnc2n1","InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)","pKaH1(hydrate)",11.05,20,"pK of covalently hydrated species, rapid titration","E3bg","Approximate","P25",,,"pteridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2482","Oc1ncnc2nccnc12","InChI=1S/C6H4N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)","pKaH1",-0.17,20,"C=10-4, in aq. H2SO4 solutions","O6","Approximate","B128",,,"pteridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2482","Oc1ncnc2nccnc12","InChI=1S/C6H4N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)","pKa1",7.92,20,"C=0.01","E3bg","Approximate","A31",,,"pteridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2483","Oc1cnc2ncncc2n1","InChI=1S/C6H4N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)","pKaH1",3.65,20,"C=0.002","E3bg","Approximate","A32",,,"pteridine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2483","Oc1cnc2ncncc2n1","InChI=1S/C6H4N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)","pKa1",6.7,20,"C=0.002","E3bg","Uncertain","A32",,,"pteridine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2483","Oc1cnc2ncncc2n1","InChI=1S/C6H4N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)","pKa1",6.45,20,"C=0.001, true pK of 6-hydroxypteridine","E3bg","Approximate","P25",,,"pteridine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2483","Oc1cnc2ncncc2n1","InChI=1S/C6H4N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)","pKa1(eq)",8.55,20,"Equilibrium involving anhydrous and covalently- hydrated species","E3bg","Approximate","P25",,,"pteridine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","20 (assumed)", +"perrin2483a","OC1=Nc2cncnc2NC1O","InChI=1S/C6H6N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2,6,12H,(H,9,11)(H,7,8,10)","pKaH2",9.9,20,"Transcription note: Originally from entry for 6-hydroxypteridine; original tabulation seems erroneous","E3bg","Approximate","P25",,,"pteridine, 7,8-dihydro-6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2484","Oc1cnc2cncnc2n1","InChI=1S/C6H4N4O/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1-3H,(H,7,9,10,11)","pKaH2",-2,20,"C=0.005","O6","Uncertain","A32",,,"pteridine, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2484","Oc1cnc2cncnc2n1","InChI=1S/C6H4N4O/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1-3H,(H,7,9,10,11)","pKaH1",1.2,20,"C=0.005","O6","Uncertain","A32",,,"pteridine, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2484","Oc1cnc2cncnc2n1","InChI=1S/C6H4N4O/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1-3H,(H,7,9,10,11)","pKa1",6.43,20,"C=0.005","E3bg","Approximate","A32",,,"pteridine, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2485","CNc1nc(O)c2nc(C)c(C)nc2n1","InChI=1S/C9H11N5O/c1-4-5(2)12-7-6(11-4)8(15)14-9(10-3)13-7/h1-3H3,(H2,10,12,13,14,15)","pKaH1",2.4,,"No details","O","Uncertain","A66",,,"pteridine, 4-hydroxy-6,7-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2486","COc1nc(O)c2nccnc2n1","InChI=1S/C7H6N4O2/c1-13-7-10-5-4(6(12)11-7)8-2-3-9-5/h2-3H,1H3,(H,9,10,11,12)","pKaH1",-0.93,25,"In aq. H2SO4 solutions","O6","Uncertain","L52",,,"pteridine, 4-hydroxy-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","room_temp.","H2SO4" +"perrin2487","Cc1cnc2nc(O)ncc2n1","InChI=1S/C7H6N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h2-3H,1H3,(H,8,9,11,12)","pKaH1",-0.2,20,"C=10-4, in aq. H2SO4 solutions","O6","Uncertain","A45",,,"pteridine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2487","Cc1cnc2nc(O)ncc2n1","InChI=1S/C7H6N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h2-3H,1H3,(H,8,9,11,12)","pKaH2(hydrated)",11,20,"C=0.02, rapid titration, pK is for covalently hydrated species","E3bg","Uncertain","A45",,,"pteridine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2487","Cc1cnc2nc(O)ncc2n1","InChI=1S/C7H6N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h2-3H,1H3,(H,8,9,11,12)","pKaH2(anhydrous)",8,20,"Rapid titration, pK is for anhydrous species","E3bg","Uncertain","A45",,,"pteridine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2489","Cc1ncnc2ncc(O)nc12","InChI=1S/C7H6N4O/c1-4-6-7(10-3-9-4)8-2-5(12)11-6/h2-3H,1H3,(H,11,12)","pKaH1",4.08,20,"C=0.001, equilibrium pk, covalent hydration occurs","E3bg","Approximate","A53",,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2489","Cc1ncnc2ncc(O)nc12","InChI=1S/C7H6N4O/c1-4-6-7(10-3-9-4)8-2-5(12)11-6/h2-3H,1H3,(H,11,12)","pKa1(anhydrous)",6.41,20,"C=0.001 pK of anhydrous species","E3bg","Approximate","A53",,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2489","Cc1ncnc2ncc(O)nc12","InChI=1S/C7H6N4O/c1-4-6-7(10-3-9-4)8-2-5(12)11-6/h2-3H,1H3,(H,11,12)","pKa1(hydrate)",9.5,20,"C=0.001 pK of covalently hydrated species","E3bg","Uncertain","A53",,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2489","Cc1ncnc2ncc(O)nc12","InChI=1S/C7H6N4O/c1-4-6-7(10-3-9-4)8-2-5(12)11-6/h2-3H,1H3,(H,11,12)","pKa1(anhydrous)",6.3,20,"pK of anhydrous species, rapid titration","E3bg","Uncertain","I3",,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2489","Cc1ncnc2ncc(O)nc12","InChI=1S/C7H6N4O/c1-4-6-7(10-3-9-4)8-2-5(12)11-6/h2-3H,1H3,(H,11,12)","pKa1",8.2,20,"Equilibrium pK involving covalent hydration","E3bg","Approximate","I3",,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2489","Cc1ncnc2ncc(O)nc12","InChI=1S/C7H6N4O/c1-4-6-7(10-3-9-4)8-2-5(12)11-6/h2-3H,1H3,(H,11,12)","pKa1(hydrate)",10,20,"pK of covalently hydrated species, rapid titration","E3bg","Uncertain","I3",,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2490","Cc1nc2ncncc2nc1O","InChI=1S/C7H6N4O/c1-4-7(12)11-5-2-8-3-9-6(5)10-4/h2-3H,1H3,(H,11,12)","pKaH1",3.69,20,"C=0.007, equilibrium values, covalent hydration","E3bg","Approximate","A53",,,"pteridine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2490","Cc1nc2ncncc2nc1O","InChI=1S/C7H6N4O/c1-4-7(12)11-5-2-8-3-9-6(5)10-4/h2-3H,1H3,(H,11,12)","pKa1",7.2,20,"C=0.007, equilibrium values, covalent hydration","E3bg","Approximate","A53",,,"pteridine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2490","Cc1nc2ncncc2nc1O","InChI=1S/C7H6N4O/c1-4-7(12)11-5-2-8-3-9-6(5)10-4/h2-3H,1H3,(H,11,12)","pKa1(hydrate)",7.09,20,"pK of anhydrous species, rapid titration","E3bg","Approximate","I3",,,"pteridine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2490","Cc1nc2ncncc2nc1O","InChI=1S/C7H6N4O/c1-4-7(12)11-5-2-8-3-9-6(5)10-4/h2-3H,1H3,(H,11,12)","pKa1",7.46,20,"Equilibrium pk, involving covalently hydrated species","E3bg","Approximate","I3",,,"pteridine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2490","Cc1nc2ncncc2nc1O","InChI=1S/C7H6N4O/c1-4-7(12)11-5-2-8-3-9-6(5)10-4/h2-3H,1H3,(H,11,12)","pKa1(hydrate)",10,20,"pk of covalently hydrated species, rapid titration","E3bg","Uncertain","I3",,,"pteridine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2491","Cc1ncc2ncc(O)nc2n1","InChI=1S/C7H6N4O/c1-4-8-2-5-7(10-4)11-6(12)3-9-5/h2-3H,1H3,(H,8,10,11,12)","pKaH1",1.68,20,"C=0.01","E3bg","Uncertain","A53",,,"pteridine, 7-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2491","Cc1ncc2ncc(O)nc2n1","InChI=1S/C7H6N4O/c1-4-8-2-5-7(10-4)11-6(12)3-9-5/h2-3H,1H3,(H,8,10,11,12)","pKa1",6.7,20,"C=0.005","E3bg","Approximate","A53",,,"pteridine, 7-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2492","CNc1nc(O)c2nccnc2n1","InChI=1S/C7H7N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-3H,1H3,(H2,8,10,11,12,13)","pKaH1",1.96,20,"C=0.005 (K1), 0.0025 (K2)","E3bg","Approximate","B123",,,"pteridine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2492","CNc1nc(O)c2nccnc2n1","InChI=1S/C7H7N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-3H,1H3,(H2,8,10,11,12,13)","pKa1",8.18,20,"C=0.005 (K1), 0.0025 (K2)","E3bg","Approximate","B123",,,"pteridine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2492","CNc1nc(O)c2nccnc2n1","InChI=1S/C7H7N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-3H,1H3,(H2,8,10,11,12,13)","pKaH1",1.95,20,"I not stated, may not be thermodynamic constant","E or O","Uncertain","P28",,,"pteridine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2492","CNc1nc(O)c2nccnc2n1","InChI=1S/C7H7N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-3H,1H3,(H2,8,10,11,12,13)","pKa1",7.95,20,"I not stated, may not be thermodynamic constant","E or O","Uncertain","P28",,,"pteridine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2494","COc1ncc2nccnc2n1","InChI=1S/C7H6N4O/c1-12-7-10-4-5-6(11-7)9-3-2-8-5/h2-4H,1H3","pKaH1",2.1,20,"C=0.01","E3bg","Uncertain","A33",,,"pteridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2495","COc1ncnc2nccnc12","InChI=1S/C7H6N4O/c1-12-7-5-6(10-4-11-7)9-3-2-8-5/h2-4H,1H3","pKaH1",1.04,20,"C=0.033","E3bg","Uncertain","A34",,,"pteridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2496","COc1cnc2ncncc2n1","InChI=1S/C7H6N4O/c1-12-6-3-9-7-5(11-6)2-8-4-10-7/h2-4H,1H3","pKaH1",3.57,20,"C=0.01","E3bg","Approximate","A32",,,"pteridine, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2497","COc1cnc2cncnc2n1","InChI=1S/C7H6N4O/c1-12-6-3-9-5-2-8-4-10-7(5)11-6/h2-4H,1H3","pKaH1",1.64,20,"C=0.02 probably equilibrium pK involving partial covalent hydration of cation","E3bg","Approximate","A34",,,"pteridine, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2498","Cc1ncc2nccnc2n1","InChI=1S/C7H6N4/c1-5-10-4-6-7(11-5)9-3-2-8-6/h2-4H,1H3","pKaH1",4.8,20,"C=0.05, equilibrium pk, cation hydrates covalently","E3bg","Approximate","A34",,,"pteridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2498","Cc1ncc2nccnc2n1","InChI=1S/C7H6N4/c1-5-10-4-6-7(11-5)9-3-2-8-6/h2-4H,1H3","pKa1",12.54,20,"Equilibrium pk due to formation of 3,4-hihydro-4-hydroxy-2-methylpteridine","O7","Uncertain","P23",,,"pteridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2499","Cc1ncnc2nccnc12","InChI=1S/C7H6N4/c1-5-6-7(11-4-10-5)9-3-2-8-6/h2-4H,1H3","pKaH1",2.87,20,"C=0.07, sensitive to acids, probably equilibrium pK. involving hydrated cation and anhydrous neutral molecule","E3bg","Uncertain","A34",,,"pteridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2500","Cc1cnc2cncnc2n1","InChI=1S/C7H6N4/c1-5-2-9-6-3-8-4-10-7(6)11-5/h2-4H,1H3","pKaH1",3.42,20,"C=0.05, equilibrium pK, cation hydrates covalently","E3bg","Approximate","A34",,,"pteridine, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2500","Cc1cnc2cncnc2n1","InChI=1S/C7H6N4/c1-5-2-9-6-3-8-4-10-7(6)11-5/h2-4H,1H3","pKa1",13.18,20,"Equilibrium pK due to formation of 3,4-dihydro-4-hydroxy-7-methylpteridine","O7","Uncertain","P23",,,"pteridine, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2501","CNc1ncc2nccnc2n1","InChI=1S/C7H7N5/c1-8-7-11-4-5-6(12-7)10-3-2-9-5/h2-4H,1H3,(H,8,10,11,12)","pKaH1",3.59,20,"C=0.01","E3bg","Approximate","A33",,,"pteridine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2502","CNc1ncnc2nccnc12","InChI=1S/C7H7N5/c1-8-6-5-7(12-4-11-6)10-3-2-9-5/h2-4H,1H3,(H,8,10,11,12)","pKaH1",3.68,20,"C=0.005","E3bg","Approximate","B122",,,"pteridine, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2503","CSc1ncnc2nc(C)cnc12","InChI=1S/C8H8N4S/c1-5-3-9-6-7(12-5)10-4-11-8(6)13-2/h3-4H,1-2H3","pKaH1","<2",20,"C=0.02","E3bg","Uncertain","A34",,,"pteridine, 7-methyl-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2504","CSc1ncc2nccnc2n1","InChI=1S/C7H6N4S/c1-12-7-10-4-5-6(11-7)9-3-2-8-5/h2-4H,1H3","pKaH1",2.2,20,"C=0.01, sensitive to acids","E3bg","Uncertain","A34",,,"pteridine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2505","CSc1ncnc2nccnc12","InChI=1S/C7H6N4S/c1-12-7-5-6(10-4-11-7)9-3-2-8-5/h2-4H,1H3","pKaH1",2.53,20,"C=0.04","E3bg","Approximate","A34",,,"pteridine, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2506","CSc1cnc2cncnc2n1","InChI=1S/C7H6N4S/c1-12-6-3-9-5-2-8-4-10-7(5)11-6/h2-4H,1H3","pKaH1",2.46,20,"C=0.01","E3bg","Approximate","A34",,,"pteridine, 7-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2507","c1ncc2c(n1)NCCN2","InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)","pKaH1",6.6,20,"C=0.01","E3bg","Approximate","B107",,,"pteridine, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2508","Cn1c(=O)c2nccnc2n(C)c1=O","InChI=1S/C8H8N4O2/c1-11-6-5(9-3-4-10-6)7(13)12(2)8(11)14/h3-4H,1-2H3","pKaH1",-2.7,25,"In aq. H2SO4 solutions","O6","Uncertain","L52",,,"pteridine, 1,2,3,4-tetrahydro-1,3-dimethyl-3,4-dioxo-","['manual_no_smiles']",1,,"perrin",,"AH","room_temp.","H2SO4" +"perrin2509","Oc1ncc2c(n1)NCCN2","InChI=1S/C6H8N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h3,7H,1-2H2,(H2,8,9,10,11)","pKaH1",4.31,20,"C=0.02","E3bg","Approximate","A45",,,"pteridine, 5,6,7,8-tetrahydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2509","Oc1ncc2c(n1)NCCN2","InChI=1S/C6H8N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h3,7H,1-2H2,(H2,8,9,10,11)","pKa1",12.5,20,"C=0.02","O6","Uncertain","A45",,,"pteridine, 5,6,7,8-tetrahydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2510","Oc1ncnc2c1NCCN2","InChI=1S/C6H8N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h3,7H,1-2H2,(H2,8,9,10,11)","pKaH1",3.86,20,,"E3bg or O5","Uncertain","A46",,,"pteridine, 5,6,7,8-tetrahydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2510","Oc1ncnc2c1NCCN2","InChI=1S/C6H8N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h3,7H,1-2H2,(H2,8,9,10,11)","pKa1",10.13,20,,"E3bg or O5","Uncertain","A46",,,"pteridine, 5,6,7,8-tetrahydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2511","Cn1c(=O)c2ncc(O)nc2n(C)c1=O","InChI=1S/C8H8N4O3/c1-11-6-5(9-3-4(13)10-6)7(14)12(2)8(11)15/h3H,1-2H3,(H,10,13)","pKaH1",-2.2,20,"May not be thermodynamic constant","O6","Uncertain","P27",,,"pteridine, 1,2,3,4-tetrahydro-7-hydroxy-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2511","Cn1c(=O)c2ncc(O)nc2n(C)c1=O","InChI=1S/C8H8N4O3/c1-11-6-5(9-3-4(13)10-6)7(14)12(2)8(11)15/h3H,1-2H3,(H,10,13)","pKa1",3.47,20,"May not be thermodynamic constant","E or O","Uncertain","P27",,,"pteridine, 1,2,3,4-tetrahydro-7-hydroxy-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2512","Cc1ncnc2c1NCCN2","InChI=1S/C7H10N4/c1-5-6-7(11-4-10-5)9-3-2-8-6/h4,8H,2-3H2,1H3,(H,9,10,11)","pKaH1",6.71,20,"C=0.01","E3bg","Approximate","B106",,,"pteridine, 5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2513","Nc1nc(N)c2nc(N)c(N)nc2n1","InChI=1S/C6H8N8/c7-2-1-5(14-6(10)13-2)12-4(9)3(8)11-1/h(H2,8,11)(H6,7,9,10,12,13,14)","pKaH1",6.82,20,"C=10-4","O5","Approximate","A43",,,"pteridine, 2,4,6,7-tetramino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2514","Nc1cnc2c(N)nc(N)nc2n1","InChI=1S/C6H7N7/c7-2-1-10-3-4(8)12-6(9)13-5(3)11-2/h1H,(H6,7,8,9,11,12,13)","pKaH1",6.29,20,"C=0.001","E3bg","Approximate","A43",,,"pteridine, 2,4,7-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2515","Nc1nc2ncnc(N)c2nc1N","InChI=1S/C6H7N7/c7-3-2-6(11-1-10-3)13-5(9)4(8)12-2/h1H,(H2,8,12)(H4,7,9,10,11,13)","pKaH1",5.56,20,"C=0.001","E3bg","Approximate","A43",,,"pteridine, 4,6,7-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2516","Cc1ncc2nc(C)c(C)nc2n1","InChI=1S/C9H10N4/c1-5-6(2)12-9-8(11-5)4-10-7(3)13-9/h4H,1-3H3","pKaH1",3.69,20,"C=0.05, probably equilibrium pK involving covalently-hydrated cation","E3bg","Approximate","A34",,,"pteridine, 2,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2517","c1ncc2[nH]cnc2n1","InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","pKaH1",2.3,20,"C=0.1 (K1), 0.01 (K2)","E3bg","Approximate","A30",,,"Purine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2517","c1ncc2[nH]cnc2n1","InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","pKa1",8.96,20,"C=0.1 (K1), 0.01 (K2)","E3bg","Approximate","A30",,,"Purine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2517","c1ncc2[nH]cnc2n1","InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","pKaH1",2.48,"not_stated","C=0.1 (K1), 0.01 (K2)","O5","Uncertain","B51",,,"Purine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2517","c1ncc2[nH]cnc2n1","InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","pKa1",8.96,"not_stated","C=0.1 (K1), 0.01 (K2)","O5","Uncertain","B51",,,"Purine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2518","Nc1ncc2[nH]cnc2n1","InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)","pKaH2",-0.28,20,"C=0.05","O6","Approximate","A30",,,"purine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2518","Nc1ncc2[nH]cnc2n1","InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)","pKaH1",3.73,20,"C=0.05","E3bg","Approximate","A30",,,"purine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2518","Nc1ncc2[nH]cnc2n1","InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)","pKa1",10,20,"C=0.05","E3bg","Approximate","A30",,,"purine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",4.12,25,"C=0.0012 to 0.007","E3bh","Approximate","T5",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKa1",9.83,25,"C=0.0012 to 0.007","E3bh","Approximate","T5",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",4.12,25,"“Mixed” constants, I=0.15(NaCl)","E3bg","Approximate","A55",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKa1",9.75,25,"“Mixed” constants, I=0.15(NaCl)","E3bg","Approximate","A55",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",4.07,38,"“Mixed” constants, I=0.15(NaCl)","E3bg","Approximate","A55",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKa1",9.52,38,"“Mixed” constants, I=0.15(NaCl)","E3bg","Approximate","A55",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",4.18,20,"I=0.006 to 0.012","E3bg","Approximate","L33",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKa1",10,20,"I=0.006 to 0.012","E3bg","Approximate","L33",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",4.08,30,"I=0.006 to 0.012","E3bg","Approximate","L33",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKa1",9.71,30,"I=0.006 to 0.012","E3bg","Approximate","L33",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",4.02,40,"Approximate thermodynamic quantities are derived from the results","E3bg","Approximate","L33",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKa1",9.53,40,"Approximate thermodynamic quantities are derived from the results","E3bg","Approximate","L33",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",4.19,20,"C=0.01","E3bg","Approximate","A15",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1","<1",20,"C=0.05, as hydrochloride","E3bg","Uncertain","A30",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",4.2,20,"C=0.005","E3bg","Approximate","A30",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",4.3,10,"I=0.005","E3bg","Approximate","H29","Thermodynamic quantities are derived from the results",,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",4.15,25,"I=0.005","E3bg","Approximate","H29","Thermodynamic quantities are derived from the results",,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKa1",9.7,25,"I=0.005","E3bg","Uncertain","H29","Thermodynamic quantities are derived from the results",,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",3.99,40,"I=0.005","E3bg","Approximate","H29","Thermodynamic quantities are derived from the results",,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",2.2,,"No details",,"Uncertain","L13",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKa1",9.8,,"No details",,"Uncertain","L13",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",4.15,,"No details","O","Uncertain","S74",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKa1",9.8,,"No details","O","Uncertain","S74",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",4.1,25,"No details","E3bh","Uncertain","O4",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",4.16,,"No details",,,"K69",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",4.2,25,"No details","E3bg, R4","Approximate","I15",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2519","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKa1",9.87,25,"No details","E3bg, R4","Approximate","I15",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","25 (assumed)", +"perrin2520","Nc1nc2ncncc2[nH]1","InChI=1S/C5H5N5/c6-5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H3,6,7,8,9,10)","pKaH1",4.64,20,"C=0.01, as hydrochloride","E3bg","Approximate","A30",,,"purine, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2520","Nc1nc2ncncc2[nH]1","InChI=1S/C5H5N5/c6-5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H3,6,7,8,9,10)","pKa1",9.38,20,"C=0.003","E3bg","Approximate","A30",,,"purine, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2521","N=C(NN)c1ncnc2nc[nH]c12","InChI=1S/C6H7N7/c7-5(13-8)3-4-6(11-1-9-3)12-2-10-4/h1-2H,8H2,(H2,7,13)(H,9,10,11,12)","pKaH1",5.12,"not_stated","Unstable in alkaline solution","O5","Uncertain","G13",,,"purine, 6-(N-amino)amidino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,"alkale" +"perrin2521","N=C(NN)c1ncnc2nc[nH]c12","InChI=1S/C6H7N7/c7-5(13-8)3-4-6(11-1-9-3)12-2-10-4/h1-2H,8H2,(H2,7,13)(H,9,10,11,12)","pKa1",10,"not_stated","Unstable in alkaline solution","O5","Very uncertain","G13",,,"purine, 6-(N-amino)amidino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",,"alkale" +"perrin2522","Nc1nc(C(F)(F)F)c2[nH]c(C(F)(F)F)nc2n1","InChI=1S/C7H3F6N5/c8-6(9,10)2-1-3(18-5(14)16-2)17-4(15-1)7(11,12)13/h(H3,14,15,16,17,18)","pKaH1",0.3,"not_stated",,"O5","Uncertain","G14",,,"purine, 2-amino-6,8-bistrifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2522","Nc1nc(C(F)(F)F)c2[nH]c(C(F)(F)F)nc2n1","InChI=1S/C7H3F6N5/c8-6(9,10)2-1-3(18-5(14)16-2)17-4(15-1)7(11,12)13/h(H3,14,15,16,17,18)","pKa1",5.02,"not_stated",,"O5","Uncertain","G14",,,"purine, 2-amino-6,8-bistrifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2523","Nc1ncnc2c1ncn2NC1CCCCC1","InChI=1S/C11H16N6/c12-10-9-11(14-6-13-10)17(7-15-9)16-8-4-2-1-3-5-8/h6-8,16H,1-5H2,(H2,12,13,14)","pKaH1",4.19,,"No details",,"Uncertain","L13",,,"purine, 6-amino-9-cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2524","Nc1nc(O)c2[nH]cnc2n1","InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)","pKaH1",3.3,25,"C=0.0012 to 0.007","E3bh","Uncertain","T5",,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2524","Nc1nc(O)c2[nH]cnc2n1","InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)","pKa1",9.2,25,"C=0.0012 to 0.007","E3bh","Uncertain","T5",,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2524","Nc1nc(O)c2[nH]cnc2n1","InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)","pKa2",12.3,25,"C=0.0012 to 0.007","E3bh","Uncertain","T5",,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","25 (assumed)", +"perrin2524","Nc1nc(O)c2[nH]cnc2n1","InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)","pKa1",9.36,,"No details",,"Uncertain","C15",,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2524","Nc1nc(O)c2[nH]cnc2n1","InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)","pKaH1",3.2,,"No details","O","Uncertain","C44",,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2524","Nc1nc(O)c2[nH]cnc2n1","InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)","pKa1",9.6,,"No details","O","Uncertain","C44",,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2525","Nc1nc(O)nc2nc[nH]c12","InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)","pKaH1",4.47,20,,"O5","Uncertain","A30",,,"purine, 6-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2525","Nc1nc(O)nc2nc[nH]c12","InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)","pKa1",9.03,20,,"O5","Uncertain","A30",,,"purine, 6-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2526","Nc1ncc2[nH]c(-c3ccccc3)nc2n1","InChI=1S/C11H9N5/c12-11-13-6-8-10(16-11)15-9(14-8)7-4-2-1-3-5-7/h1-6H,(H3,12,13,14,15,16)","pKaH1",3.97,20,"C=0.001","E3bg","Approximate","A30",,,"purine, 2-amino-8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2526","Nc1ncc2[nH]c(-c3ccccc3)nc2n1","InChI=1S/C11H9N5/c12-11-13-6-8-10(16-11)15-9(14-8)7-4-2-1-3-5-7/h1-6H,(H3,12,13,14,15,16)","pKa1",9.21,20,"C=0.001","E3bg","Approximate","A30",,,"purine, 2-amino-8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2527","Nc1nc(C(F)(F)F)c2[nH]cnc2n1","InChI=1S/C6H4F3N5/c7-6(8,9)3-2-4(12-1-11-2)14-5(10)13-3/h1H,(H3,10,11,12,13,14)","pKaH1",1.85,"not_stated",,"O5","Uncertain","G14",,,"purine, 2-amino-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2527","Nc1nc(C(F)(F)F)c2[nH]cnc2n1","InChI=1S/C6H4F3N5/c7-6(8,9)3-2-4(12-1-11-2)14-5(10)13-3/h1H,(H3,10,11,12,13,14)","pKa1",8.87,"not_stated",,"O5","Uncertain","G14",,,"purine, 2-amino-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2528","O=C(O)c1nc2ncncc2[nH]1","InChI=1S/C6H4N4O2/c11-6(12)5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H,11,12)(H,7,8,9,10)","pKaH1",0,20,,"Solubility","Very uncertain","A24",,,"purine, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2528","O=C(O)c1nc2ncncc2[nH]1","InChI=1S/C6H4N4O2/c11-6(12)5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H,11,12)(H,7,8,9,10)","pKa1",2.93,20,,"E3bg","Approximate","A24",,,"purine, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2528","O=C(O)c1nc2ncncc2[nH]1","InChI=1S/C6H4N4O2/c11-6(12)5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H,11,12)(H,7,8,9,10)","pKa2",9.41,20,,"E3bg","Approximate","A24",,,"purine, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2529","Clc1ncnc2nc[nH]c12","InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)","pKaH1","<2",20,"C=0.03","E3bg","Uncertain","A30",,,"purine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2529","Clc1ncnc2nc[nH]c12","InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)","pKa1",7.85,20,"C=0.01","E3bg","Approximate","A30",,,"purine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","20 (assumed)", +"perrin2529","Clc1ncnc2nc[nH]c12","InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)","pKa1",7.68,"not_stated","C=0.01","O5","Uncertain","B51",,,"purine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2530","N#Cc1ncnc2nc[nH]c12","InChI=1S/C6H3N5/c7-1-4-5-6(10-2-8-4)11-3-9-5/h2-3H,(H,8,9,10,11)","pKaH1",0.3,"not_stated",,"O","Uncertain","G13",,,"purine, 6-cyano-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2530","N#Cc1ncnc2nc[nH]c12","InChI=1S/C6H3N5/c7-1-4-5-6(10-2-8-4)11-3-9-5/h2-3H,(H,8,9,10,11)","pKa1",6.88,"not_stated",,"O, E","Uncertain","G13",,,"purine, 6-cyano-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2531","c1nc(NC2CCCCC2)c2[nH]cnc2n1","InChI=1S/C11H15N5/c1-2-4-8(5-3-1)16-11-9-10(13-6-12-9)14-7-15-11/h6-8H,1-5H2,(H2,12,13,14,15,16)","pKaH1",4.2,,"No details",,"Uncertain","L13",,,"purine, 6-cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2531","c1nc(NC2CCCCC2)c2[nH]cnc2n1","InChI=1S/C11H15N5/c1-2-4-8(5-3-1)16-11-9-10(13-6-12-9)14-7-15-11/h6-8H,1-5H2,(H2,12,13,14,15,16)","pKa1",10.2,,"No details",,"Uncertain","L13",,,"purine, 6-cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2532","c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2n1","InChI=1S/C17H25N5/c1-3-7-13(8-4-1)21-16-15-17(19-11-18-16)22(12-20-15)14-9-5-2-6-10-14/h11-14H,1-10H2,(H,18,19,21)","pKaH1",4.4,,"No details",,"Uncertain","L13",,,"purine, 9-cyclohexyl-6-cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2533","Nc1nc(N)c2[nH]cnc2n1","InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)","pKaH2","<1",20,"C=1.2x210-5, in 0.01M acetate buffers",,"Uncertain","A30",,,"purine, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2533","Nc1nc(N)c2[nH]cnc2n1","InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)","pKaH1",5.05,20,"C=0.02","E3bg","Approximate","A30",,,"purine, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2533","Nc1nc(N)c2[nH]cnc2n1","InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)","pKa1",10.81,20,"C=0.02","E3bg","Approximate","A30",,,"purine, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2533","Nc1nc(N)c2[nH]cnc2n1","InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)","pKaH1",4.98,20,"C=1.2x210-5, in 0.01M acetate buffers","O5","Uncertain","L68",,,"purine, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2534","Nc1nc(N)c2[nH]c(C(F)(F)F)nc2n1","InChI=1S/C6H5F3N6/c7-6(8,9)4-12-1-2(10)13-5(11)15-3(1)14-4/h(H5,10,11,12,13,14,15)","pKaH1",3.68,"not_stated",,"O5","Uncertain","G14",,,"purine, 2,6-diamino-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2534","Nc1nc(N)c2[nH]c(C(F)(F)F)nc2n1","InChI=1S/C6H5F3N6/c7-6(8,9)4-12-1-2(10)13-5(11)15-3(1)14-4/h(H5,10,11,12,13,14,15)","pKa1",7.55,"not_stated",,"O5","Uncertain","G14",,,"purine, 2,6-diamino-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2535","Cn1cnc2ncn(C)c2c1=O","InChI=1S/C7H8N4O/c1-10-3-8-6-5(10)7(12)11(2)4-9-6/h3-4H,1-2H3","pKaH1",2.13,20,"C=0.01","E3bg","Approximate","B129",,,"purine, 1,6-dihydro-1,7-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2536","Cn1c(=O)n(C)c2ncncc21","InChI=1S/C7H8N4O/c1-10-5-3-8-4-9-6(5)11(2)7(10)12/h3-4H,1-2H3","pKaH1",2.8,20,,"E3bg","Uncertain","B129",,,"purine, 7,8-dihydro-7,9-dimethyl-8-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2538","Cn1cnc2nc(O)[nH]c2c1=O","InChI=1S/C6H6N4O2/c1-10-2-7-4-3(5(10)11)8-6(12)9-4/h2H,1H3,(H2,8,9,12)","pKaH1","<2",20,"C=0.0025","E3bg","Uncertain","B117",,,"purine, 1,6-dihydro-8-hydroxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2538","Cn1cnc2nc(O)[nH]c2c1=O","InChI=1S/C6H6N4O2/c1-10-2-7-4-3(5(10)11)8-6(12)9-4/h2H,1H3,(H2,8,9,12)","pKa1",8.54,20,"C=0.0025","E3bg","Approximate","B117",,,"purine, 1,6-dihydro-8-hydroxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2538","Cn1cnc2nc(O)[nH]c2c1=O","InChI=1S/C6H6N4O2/c1-10-2-7-4-3(5(10)11)8-6(12)9-4/h2H,1H3,(H2,8,9,12)","pKa2",11.87,20,"C=0.0025","E3bg","Uncertain","B117",,,"purine, 1,6-dihydro-8-hydroxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2539","Cn1c(=O)ncc2[nH]c(O)nc21","InChI=1S/C6H6N4O2/c1-10-4-3(2-7-6(10)12)8-5(11)9-4/h2H,1H3,(H2,8,9,11)","pKaH1",1.25,28,,"O","Uncertain","B58",,,"purine, 2,3-dihydro-8-hydroxy-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","28?", +"perrin2539","Cn1c(=O)ncc2[nH]c(O)nc21","InChI=1S/C6H6N4O2/c1-10-4-3(2-7-6(10)12)8-5(11)9-4/h2H,1H3,(H2,8,9,11)","pKa1",8,28,,"O","Uncertain","B58",,,"purine, 2,3-dihydro-8-hydroxy-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","28?", +"perrin2539","Cn1c(=O)ncc2[nH]c(O)nc21","InChI=1S/C6H6N4O2/c1-10-4-3(2-7-6(10)12)8-5(11)9-4/h2H,1H3,(H2,8,9,11)","pKa2",13,28,,"O","Uncertain","B58",,,"purine, 2,3-dihydro-8-hydroxy-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","28?", +"perrin2540","Cn1cnc2nc[nH]c2c1=N","InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)","pKaH1",11,20,"I=0.05, ""mixed"" constants","O","Uncertain","B108",,,"purine, 1,6-dihydro-6-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2540","Cn1cnc2nc[nH]c2c1=N","InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)","pKaH2",7,20,"I=0.05, ""mixed"" constants","O","Uncertain","B108",,,"purine, 1,6-dihydro-6-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2541","Cn1cc2[nH]cnc2nc1=O","InChI=1S/C6H6N4O/c1-10-2-4-5(8-3-7-4)9-6(10)11/h2-3H,1H3,(H,7,8,9,11)","pKaH1",1.8,"not_stated",,"O6, O5","Uncertain","F31",,,"purine, 1,2-dihydro-1-methyl-2-oxo-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2541","Cn1cc2[nH]cnc2nc1=O","InChI=1S/C6H6N4O/c1-10-2-4-5(8-3-7-4)9-6(10)11/h2-3H,1H3,(H,7,8,9,11)","pKa1",8.8,"not_stated",,"O6, O5","Uncertain","F31",,,"purine, 1,2-dihydro-1-methyl-2-oxo-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2543","Oc1nc(O)c2[nH]cnc2n1","InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)","pKa1",7.45,20,"C=0.001","E3bg","Approximate","A30",,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2543","Oc1nc(O)c2[nH]cnc2n1","InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)","pKa2",11.13,20,"C=0.001","E3bg","Approximate","A30",,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2543","Oc1nc(O)c2[nH]cnc2n1","InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)","pKa1",7.7,18,"C=0.001","E3bh","Uncertain","O3",,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","18+0.5", +"perrin2543","Oc1nc(O)c2[nH]cnc2n1","InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)","pKaH1",0.8,,"No details","O","Uncertain","C44",,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2543","Oc1nc(O)c2[nH]cnc2n1","InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)","pKa1",7.7,,"No details","O","Uncertain","C44",,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2543","Oc1nc(O)c2[nH]cnc2n1","InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)","pKa2",12,,"No details","O","Uncertain","C44",,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2544","Oc1ncc2[nH]c(O)nc2n1","InChI=1S/C5H4N4O2/c10-4-6-1-2-3(8-4)9-5(11)7-2/h1H,(H3,6,7,8,9,10,11)","pKaH1",0.5,,,"O","Uncertain","B58",,,"purine, 2,8-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2544","Oc1ncc2[nH]c(O)nc2n1","InChI=1S/C5H4N4O2/c10-4-6-1-2-3(8-4)9-5(11)7-2/h1H,(H3,6,7,8,9,10,11)","pKa1",7.4,,,"O","Uncertain","B58",,,"purine, 2,8-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2544","Oc1ncc2[nH]c(O)nc2n1","InChI=1S/C5H4N4O2/c10-4-6-1-2-3(8-4)9-5(11)7-2/h1H,(H3,6,7,8,9,10,11)","pKa2",12.3,,,"O","Uncertain","B58",,,"purine, 2,8-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2545","Cn1c(O)nc2c(O)ncnc21","InChI=1S/C6H6N4O2/c1-10-4-3(9-6(10)12)5(11)8-2-7-4/h2H,1H3,(H,9,12)(H,7,8,11)","pKaH1","<1.5",20,"C=0.005","E3bg","Uncertain","B117",,,"purine, 6,8-dihydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2545","Cn1c(O)nc2c(O)ncnc21","InChI=1S/C6H6N4O2/c1-10-4-3(9-6(10)12)5(11)8-2-7-4/h2H,1H3,(H,9,12)(H,7,8,11)","pKa1",8.34,20,"C=0.005","E3bg","Approximate","B117",,,"purine, 6,8-dihydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2545","Cn1c(O)nc2c(O)ncnc21","InChI=1S/C6H6N4O2/c1-10-4-3(9-6(10)12)5(11)8-2-7-4/h2H,1H3,(H,9,12)(H,7,8,11)","pKa2",11.79,20,"C=0.005","E3bg","Uncertain","B117",,,"purine, 6,8-dihydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2546","Cn1c(O)nc2nc(O)ncc21","InChI=1S/C6H6N4O2/c1-10-3-2-7-5(11)8-4(3)9-6(10)12/h2H,1H3,(H2,7,8,9,11,12)","pKaH1",0,28,,"O","Uncertain","B58",,,"purine, 2,8-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","28?", +"perrin2546","Cn1c(O)nc2nc(O)ncc21","InChI=1S/C6H6N4O2/c1-10-3-2-7-5(11)8-4(3)9-6(10)12/h2H,1H3,(H2,7,8,9,11,12)","pKa1",7.7,28,,"O","Uncertain","B58",,,"purine, 2,8-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","28?", +"perrin2546","Cn1c(O)nc2nc(O)ncc21","InChI=1S/C6H6N4O2/c1-10-3-2-7-5(11)8-4(3)9-6(10)12/h2H,1H3,(H2,7,8,9,11,12)","pKa2",12,28,,"O","Uncertain","B58",,,"purine, 2,8-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","28?", +"perrin2547","Cn1c(O)nc2cnc(O)nc21","InChI=1S/C6H6N4O2/c1-10-4-3(8-6(10)12)2-7-5(11)9-4/h2H,1H3,(H,8,12)(H,7,9,11)","pKaH1",0.3,28,,"O","Uncertain","B58",,,"purine, 2,8-dihydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","28?", +"perrin2547","Cn1c(O)nc2cnc(O)nc21","InChI=1S/C6H6N4O2/c1-10-4-3(8-6(10)12)2-7-5(11)9-4/h2H,1H3,(H,8,12)(H,7,9,11)","pKa1",8.5,28,,"O","Uncertain","B58",,,"purine, 2,8-dihydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","28?", +"perrin2548","CN(C)c1ncc2[nH]cnc2n1","InChI=1S/C7H9N5/c1-12(2)7-8-3-5-6(11-7)10-4-9-5/h3-4H,1-2H3,(H,8,9,10,11)","pKaH1",4,20,"C=0.002","E3bg","Approximate","A30",,,"purine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2548","CN(C)c1ncc2[nH]cnc2n1","InChI=1S/C7H9N5/c1-12(2)7-8-3-5-6(11-7)10-4-9-5/h3-4H,1-2H3,(H,8,9,10,11)","pKa1",10.24,20,"C=0.002","E3bg","Approximate","A30",,,"purine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2549","CN(C)c1ncnc2nc[nH]c12","InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)","pKaH2","<1",20,"C=0.02, decomposed by alkali",,"Uncertain","A30",,,"purine, 6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2549","CN(C)c1ncnc2nc[nH]c12","InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)","pKaH1",3.83,20,"C=0.02, decomposed by alkali","E3bg","Approximate","A30",,,"purine, 6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2549","CN(C)c1ncnc2nc[nH]c12","InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)","pKa1",10.5,20,"C=0.02, decomposed by alkali","E3bg","Uncertain","A30",,,"purine, 6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2550","CN(C)c1nc2ncncc2[nH]1","InChI=1S/C7H9N5/c1-12(2)7-10-5-3-8-4-9-6(5)11-7/h3-4H,1-2H3,(H,8,9,10,11)","pKaH2","<1",20,"C=0.03 (K2), 0.02 (K3)",,"Uncertain","A30",,,"purine, 8-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2550","CN(C)c1nc2ncncc2[nH]1","InChI=1S/C7H9N5/c1-12(2)7-10-5-3-8-4-9-6(5)11-7/h3-4H,1-2H3,(H,8,9,10,11)","pKaH1",4.75,20,"C=0.03 (K2), 0.02 (K3)","E3bg","Approximate","A30",,,"purine, 8-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2550","CN(C)c1nc2ncncc2[nH]1","InChI=1S/C7H9N5/c1-12(2)7-10-5-3-8-4-9-6(5)11-7/h3-4H,1-2H3,(H,8,9,10,11)","pKa1",9.77,20,"C=0.03 (K2), 0.02 (K3)","E3bg","Approximate","A30",,,"purine, 8-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2551","CN(C)C(=O)c1ncnc2nc[nH]c12","InChI=1S/C8H9N5O/c1-13(2)8(14)6-5-7(11-3-9-5)12-4-10-6/h3-4H,1-2H3,(H,9,10,11,12)","pKaH1",0,"not_stated",,"O5, O6","Very uncertain","G13",,,"purine, 6-dimethylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2551","CN(C)C(=O)c1ncnc2nc[nH]c12","InChI=1S/C8H9N5O/c1-13(2)8(14)6-5-7(11-3-9-5)12-4-10-6/h3-4H,1-2H3,(H,9,10,11,12)","pKa1",7.9,"not_stated",,"O5, O6","Uncertain","G13",,,"purine, 6-dimethylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2553","CCNc1nc(C)nc2nc[nH]c12","InChI=1S/C8H11N5/c1-3-9-7-6-8(11-4-10-6)13-5(2)12-7/h4H,3H2,1-2H3,(H2,9,10,11,12,13)","pKaH1",5.01,20,"C=7X10-5, in 0.01M acetate buffers","O5","Uncertain","L68",,,"purine, 6-ethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2554","O=Cc1ncnc2nc[nH]c12","InChI=1S/C6H4N4O/c11-1-4-5-6(9-2-7-4)10-3-8-5/h1-3H,(H,7,8,9,10)","pKaH1",2.4,"not_stated",,"O5","Uncertain","G15",,,"purine, 6-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2554","O=Cc1ncnc2nc[nH]c12","InChI=1S/C6H4N4O/c11-1-4-5-6(9-2-7-4)10-3-8-5/h1-3H,(H,7,8,9,10)","pKa1",8.8,"not_stated",,"O5","Uncertain","G15",,,"purine, 6-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2555","NN=Cc1ncnc2nc[nH]c12","InChI=1S/C6H6N6/c7-12-1-4-5-6(10-2-8-4)11-3-9-5/h1-3H,7H2,(H,8,9,10,11)","pKaH1",2.8,"not_stated",,"O5","Uncertain","G15",,,"purine, 6-hydrazonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2555","NN=Cc1ncnc2nc[nH]c12","InChI=1S/C6H6N6/c7-12-1-4-5-6(10-2-8-4)11-3-9-5/h1-3H,7H2,(H,8,9,10,11)","pKa1",9.2,"not_stated",,"O5","Uncertain","G15",,,"purine, 6-hydrazonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2557","Oc1ncnc2nc[nH]c12","InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)","pKaH1",1.91,20,"C=0.025, as hydrochloride","E3bg, E3bg","Approximate","A30",,,"purine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2557","Oc1ncnc2nc[nH]c12","InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)","pKa1",8.96,20,"C=0.005","E3bg","Approximate","A30",,,"purine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2557","Oc1ncnc2nc[nH]c12","InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)","pKa2",12.18,20,"C=0.02","E3bg","Uncertain","A30",,,"purine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2557","Oc1ncnc2nc[nH]c12","InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)","pKa1",8.7,25,"C=0.02","E3bh","Uncertain","O4",,,"purine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2558","Oc1nc2ncncc2[nH]1","InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)","pKaH1",2.56,20,"C=0.005","E3bg","Approximate","A30",,,"purine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2558","Oc1nc2ncncc2[nH]1","InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)","pKa1",8.26,20,"C=0.005","E3bg","Approximate","A30",,,"purine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2558","Oc1nc2ncncc2[nH]1","InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)","pKa2",">12",20,"C=0.005","E3bg","Uncertain","A30",,,"purine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2559","N=C(NO)c1ncnc2nc[nH]c12","InChI=1S/C6H6N6O/c7-5(12-13)3-4-6(10-1-8-3)11-2-9-4/h1-2,13H,(H2,7,12)(H,8,9,10,11)","pKaH1",2,"not_stated",,"O5","Very uncertain","G13",,,"purine, 6-hydroxyamidino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2559","N=C(NO)c1ncnc2nc[nH]c12","InChI=1S/C6H6N6O/c7-5(12-13)3-4-6(10-1-8-3)11-2-9-4/h1-2,13H,(H2,7,12)(H,8,9,10,11)","pKa1",9.4,"not_stated",,"O5","Uncertain","G13",,,"purine, 6-hydroxyamidino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin2560","ONc1ncnc2nc[nH]c12","InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)","pKaH1",1.23,,"No details","O","Uncertain","S74",,,"purine, 6-hydroxylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2560","ONc1ncnc2nc[nH]c12","InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)","pKa1",6.73,,"No details","O","Uncertain","S74",,,"purine, 6-hydroxylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2560","ONc1ncnc2nc[nH]c12","InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)","pKaH1",3.8,"not_stated","No details","O5","Uncertain","G13",,,"purine, 6-hydroxylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2560","ONc1ncnc2nc[nH]c12","InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)","pKa1",9.83,"not_stated","No details","O5","Uncertain","G13",,,"purine, 6-hydroxylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2560","ONc1ncnc2nc[nH]c12","InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)","pKa2",">12","not_stated","No details","O5, E","Very uncertain","G13",,,"purine, 6-hydroxylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2561","Cn1cnc2cnc(O)nc21","InChI=1S/C6H6N4O/c1-10-3-8-4-2-7-6(11)9-5(4)10/h2-3H,1H3,(H,7,9,11)","pKaH1","<1.5",20,"C=0.01","E3bg","Uncertain","B129",,,"purine, 2-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2561","Cn1cnc2cnc(O)nc21","InChI=1S/C6H6N4O/c1-10-3-8-4-2-7-6(11)9-5(4)10/h2-3H,1H3,(H,7,9,11)","pKa1",9.22,20,"C=0.01","E3bg","Approximate","B129",,,"purine, 2-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2562","Cn1cnc2c(O)ncnc21","InChI=1S/C6H6N4O/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)","pKaH1",1.83,20,"C=0.01","E3bg","Uncertain","B129",,,"purine, 6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2562","Cn1cnc2c(O)ncnc21","InChI=1S/C6H6N4O/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)","pKa1",9.35,20,"C=0.01","E3bg","Approximate","B129",,,"purine, 6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2563","Cn1c(O)nc2ncncc21","InChI=1S/C6H6N4O/c1-10-4-2-7-3-8-5(4)9-6(10)11/h2-3H,1H3,(H,7,8,9,11)","pKaH1",2.66,20,"C=0.01","E3bg","Approximate","B129",,,"purine, 8-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2563","Cn1c(O)nc2ncncc21","InChI=1S/C6H6N4O/c1-10-4-2-7-3-8-5(4)9-6(10)11/h2-3H,1H3,(H,7,8,9,11)","pKa1",8.23,20,"C=0.01","E3bg","Approximate","B129",,,"purine, 8-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2564","OCc1nc2ncncc2[nH]1","InChI=1S/C6H6N4O/c11-2-5-9-4-1-7-3-8-6(4)10-5/h1,3,11H,2H2,(H,7,8,9,10)","pKaH1",2.58,20,"C=0.02","E3bg","Approximate","A19",,,"purine, 8-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2564","OCc1nc2ncncc2[nH]1","InChI=1S/C6H6N4O/c11-2-5-9-4-1-7-3-8-6(4)10-5/h1,3,11H,2H2,(H,7,8,9,10)","pKa1",8.83,20,"C=0.02","E3bg","Approximate","A19",,,"purine, 8-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2565","Cn1c(O)nc2cncnc21","InChI=1S/C6H6N4O/c1-10-5-4(9-6(10)11)2-7-3-8-5/h2-3H,1H3,(H,9,11)","pKaH1",2.77,20,"C=0.01","E3bg","Approximate","B129",,,"purine, 8-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2565","Cn1c(O)nc2cncnc21","InChI=1S/C6H6N4O/c1-10-5-4(9-6(10)11)2-7-3-8-5/h2-3H,1H3,(H,9,11)","pKa1",9.08,20,"C=0.01","E3bg","Approximate","B129",,,"purine, 8-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2566","Oc1nc(C(F)(F)F)nc2nc[nH]c12","InChI=1S/C6H3F3N4O/c7-6(8,9)5-12-3-2(4(14)13-5)10-1-11-3/h1H,(H2,10,11,12,13,14)","pKaH1",1.1,"not_stated",,"O5","Uncertain","G14",,,"purine, 6-hydroxy-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2566","Oc1nc(C(F)(F)F)nc2nc[nH]c12","InChI=1S/C6H3F3N4O/c7-6(8,9)5-12-3-2(4(14)13-5)10-1-11-3/h1H,(H2,10,11,12,13,14)","pKa1",5.1,"not_stated",,"O5","Uncertain","G14",,,"purine, 6-hydroxy-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2566","Oc1nc(C(F)(F)F)nc2nc[nH]c12","InChI=1S/C6H3F3N4O/c7-6(8,9)5-12-3-2(4(14)13-5)10-1-11-3/h1H,(H2,10,11,12,13,14)","pKa2",11.2,"not_stated",,"O5","Uncertain","G14",,,"purine, 6-hydroxy-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2568","Cn1c(S)nc2cncnc21","InChI=1S/C6H6N4S/c1-10-5-4(9-6(10)11)2-7-3-8-5/h2-3H,1H3,(H,9,11)","pKaH1","<2.5",20,"C=0.002","E3bg","Uncertain","B129",,,"purine, 8-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2568","Cn1c(S)nc2cncnc21","InChI=1S/C6H6N4S/c1-10-5-4(9-6(10)11)2-7-3-8-5/h2-3H,1H3,(H,9,11)","pKa1",7.5,20,"C=0.002","E3bg","Approximate","B129",,,"purine, 8-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2569","COc1ncc2[nH]cnc2n1","InChI=1S/C6H6N4O/c1-11-6-7-2-4-5(10-6)9-3-8-4/h2-3H,1H3,(H,7,8,9,10)","pKaH1",2.43,20,"C=0.001 (K1), 0.01 (K2)","E3bg","Uncertain","A30",,,"purine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2569","COc1ncc2[nH]cnc2n1","InChI=1S/C6H6N4O/c1-11-6-7-2-4-5(10-6)9-3-8-4/h2-3H,1H3,(H,7,8,9,10)","pKa1",9.2,20,"C=0.001 (K1), 0.01 (K2)","E3bg","Uncertain","A30",,,"purine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2570","COc1ncnc2nc[nH]c12","InChI=1S/C6H6N4O/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)","pKaH1",2.17,20,"C=0.02 (K1), 0.005 (K2)","E3bg","Approximate","A30",,,"purine, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2570","COc1ncnc2nc[nH]c12","InChI=1S/C6H6N4O/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)","pKa1",9.18,20,"C=0.02 (K1), 0.005 (K2)","E3bg","Approximate","A30",,,"purine, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2571","COc1nc2ncncc2[nH]1","InChI=1S/C6H6N4O/c1-11-6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)","pKaH1",3.11,20,"C=0.01","E3bg","Approximate","B129",,,"purine, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2571","COc1nc2ncncc2[nH]1","InChI=1S/C6H6N4O/c1-11-6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)","pKa1",7.76,20,"C=0.01","E3bg","Approximate","B129",,,"purine, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2573","Cc1ncnc2nc[nH]c12","InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)","pKaH1",2.5,20,"C=0.1","E3bg","Uncertain","A30",,,"purine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2573","Cc1ncnc2nc[nH]c12","InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)","pKa1",9.05,20,"C=0.01","E3bg","Approximate","A30",,,"purine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2574","Cn1cnc2ncncc21","InChI=1S/C6H6N4/c1-10-4-9-6-5(10)2-7-3-8-6/h2-4H,1H3","pKaH1",2.25,"not_stated",,"O5","Uncertain","B51",,,"purine, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2575","Cc1nc2ncncc2[nH]1","InChI=1S/C6H6N4/c1-4-9-5-2-7-3-8-6(5)10-4/h2-3H,1H3,(H,7,8,9,10)","pKaH1",2.76,20,"C=0.1 (K1), 0.01 (K2)","E3bg","Approximate","A30",,,"purine, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2575","Cc1nc2ncncc2[nH]1","InChI=1S/C6H6N4/c1-4-9-5-2-7-3-8-6(5)10-4/h2-3H,1H3,(H,7,8,9,10)","pKa1",9.4,20,"C=0.1 (K1), 0.01 (K2)","E3bg","Approximate","A30",,,"purine, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2576","Cn1cnc2cncnc21","InChI=1S/C6H6N4/c1-10-4-9-5-2-7-3-8-6(5)10/h2-4H,1H3","pKaH1",2.27,20,"C=0.1","E3bg","Approximate","A30",,,"purine, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2576","Cn1cnc2cncnc21","InChI=1S/C6H6N4/c1-10-4-9-5-2-7-3-8-6(5)10/h2-4H,1H3","pKaH1",2.44,"not_stated","C=0.1","O5","Uncertain","B51",,,"purine, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2578","CNc1nc2ncncc2[nH]1","InChI=1S/C6H7N5/c1-7-6-10-4-2-8-3-9-5(4)11-6/h2-3H,1H3,(H2,7,8,9,10,11)","pKaH1",4.75,20,"C=0.01","E3bg","Approximate","A30",,,"purine, 8-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2578","CNc1nc2ncncc2[nH]1","InChI=1S/C6H7N5/c1-7-6-10-4-2-8-3-9-5(4)11-6/h2-3H,1H3,(H2,7,8,9,10,11)","pKa1",9.59,20,"C=0.01","E3bg","Approximate","A30",,,"purine, 8-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2579","CNC(=O)c1ncnc2nc[nH]c12","InChI=1S/C7H7N5O/c1-8-7(13)5-4-6(11-2-9-4)12-3-10-5/h2-3H,1H3,(H,8,13)(H,9,10,11,12)","pKaH1",1,"not_stated",,"O5 and O6","Uncertain","G13",,,"purine, 6-(N-methyl)carbamoyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2579","CNC(=O)c1ncnc2nc[nH]c12","InChI=1S/C7H7N5O/c1-8-7(13)5-4-6(11-2-9-4)12-3-10-5/h2-3H,1H3,(H,8,13)(H,9,10,11,12)","pKa1",8.9,"not_stated",,"O5 and O6","Uncertain","G13",,,"purine, 6-(N-methyl)carbamoyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin2580","CNc1nc(C)nc2nc[nH]c12","InChI=1S/C7H9N5/c1-4-11-6(8-2)5-7(12-4)10-3-9-5/h3H,1-2H3,(H2,8,9,10,11,12)","pKaH1",5.04,20,"C=1.1x10-4, in 0.01M acetate buffers","O5","Approximate","L68",,,"purine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2581","CSc1nc2cncnc2n1C","InChI=1S/C7H8N4S/c1-11-6-5(3-8-4-9-6)10-7(11)12-2/h3-4H,1-2H3","pKaH1",2.95,20,"C=0.01","E3bg","Approximate","B129",,,"purine, 9-methyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2582","CSc1ncc2[nH]cnc2n1","InChI=1S/C6H6N4S/c1-11-6-7-2-4-5(10-6)9-3-8-4/h2-3H,1H3,(H,7,8,9,10)","pKaH1",1.89,20,"C=0.0025","E3bg","Uncertain","A30",,,"purine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2582","CSc1ncc2[nH]cnc2n1","InChI=1S/C6H6N4S/c1-11-6-7-2-4-5(10-6)9-3-8-4/h2-3H,1H3,(H,7,8,9,10)","pKa1",8.93,20,"C=0.0025","E3bg","Approximate","A30",,,"purine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","20 (assumed)", +"perrin2583","CSc1ncnc2nc[nH]c12","InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)","pKaH1",0,20,"C=0.0025","O6","Uncertain","A30",,,"purine, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2583","CSc1ncnc2nc[nH]c12","InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)","pKa1",8.76,20,"C=0.0025","E3bg","Approximate","A30",,,"purine, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin2584","CSc1nc2ncncc2[nH]1","InChI=1S/C6H6N4S/c1-11-6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)","pKaH1",2.92,20,"C=0.01","E3bg","Approximate","A30",,,"purine, 8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2584","CSc1nc2ncncc2[nH]1","InChI=1S/C6H6N4S/c1-11-6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)","pKa1",7.7,20,"C=0.01","E3bg","Approximate","A30",,,"purine, 8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2585","c1ccc(CCNc2ncnc3nc[nH]c23)cc1","InChI=1S/C13H13N5/c1-2-4-10(5-3-1)6-7-14-12-11-13(16-8-15-11)18-9-17-12/h1-5,8-9H,6-7H2,(H2,14,15,16,17,18)","pKaH1",4.2,,"No details",,"Uncertain","L13",,,"purine, 6-phenethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2585","c1ccc(CCNc2ncnc3nc[nH]c23)cc1","InChI=1S/C13H13N5/c1-2-4-10(5-3-1)6-7-14-12-11-13(16-8-15-11)18-9-17-12/h1-5,8-9H,6-7H2,(H2,14,15,16,17,18)","pKa1",10.1,,"No details",,"Uncertain","L13",,,"purine, 6-phenethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2586","c1ccc(-c2nc3ncncc3[nH]2)cc1","InChI=1S/C11H8N4/c1-2-4-8(5-3-1)10-14-9-6-12-7-13-11(9)15-10/h1-7H,(H,12,13,14,15)","pKaH1",2.66,20,"C=0.0017, as hydrochloride","E3bg","Uncertain","A30",,,"purine, 8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2586","c1ccc(-c2nc3ncncc3[nH]2)cc1","InChI=1S/C11H8N4/c1-2-4-8(5-3-1)10-14-9-6-12-7-13-11(9)15-10/h1-7H,(H,12,13,14,15)","pKa1",8.1,20,"C=0.001","E3bg","Approximate","A30",,,"purine, 8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2587","NC(=O)NN=CC1N=CN=C2N=CN=C21","InChI=1S/C7H7N7O/c8-7(15)14-13-1-4-5-6(11-2-9-4)12-3-10-5/h1-4H,(H3,8,14,15)","pKaH1",2.1,"not_stated",,"O5","Uncertain","G15",,,"purine, 6-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2587","NC(=O)NN=CC1N=CN=C2N=CN=C21","InChI=1S/C7H7N7O/c8-7(15)14-13-1-4-5-6(11-2-9-4)12-3-10-5/h1-4H,(H3,8,14,15)","pKa1",9.1,"not_stated",,"O5","Uncertain","G15",,,"purine, 6-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin2587","NC(=O)NN=CC1N=CN=C2N=CN=C21","InChI=1S/C7H7N7O/c8-7(15)14-13-1-4-5-6(11-2-9-4)12-3-10-5/h1-4H,(H3,8,14,15)","pKa2",">13","not_stated",,"O5","Uncertain","G15",,,"purine, 6-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin2588","Nc1nc(N)c2[nH]c(N)nc2n1","InChI=1S/C5H7N7/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H7,6,7,8,9,10,11,12)","pKaH2",2.31,20,"C=0.033","E3bg","Approximate","A30",,,"purine, 2,6,8-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2588","Nc1nc(N)c2[nH]c(N)nc2n1","InChI=1S/C5H7N7/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H7,6,7,8,9,10,11,12)","pKaH1",6.17,20,"C=0.033","E3bg","Approximate","A30",,,"purine, 2,6,8-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2588","Nc1nc(N)c2[nH]c(N)nc2n1","InChI=1S/C5H7N7/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H7,6,7,8,9,10,11,12)","pKa1",10.85,20,"C=0.033","E3bg","Approximate","A30",,,"purine, 2,6,8-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2589","FC(F)(F)c1ncnc2nc[nH]c12","InChI=1S/C6H3F3N4/c7-6(8,9)4-3-5(12-1-10-3)13-2-11-4/h1-2H,(H,10,11,12,13)","pKaH1","<0","not_stated",,"O5","Uncertain","G14",,,"purine, 6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2589","FC(F)(F)c1ncnc2nc[nH]c12","InChI=1S/C6H3F3N4/c7-6(8,9)4-3-5(12-1-10-3)13-2-11-4/h1-2H,(H,10,11,12,13)","pKa1",7.35,"not_stated",,"O5","Uncertain","G14",,,"purine, 6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2590","FC(F)(F)c1nc2ncncc2[nH]1","InChI=1S/C6H3F3N4/c7-6(8,9)5-12-3-1-10-2-11-4(3)13-5/h1-2H,(H,10,11,12,13)","pKaH1",1,"not_stated",,"O5","Uncertain","G14",,,"purine, 8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2590","FC(F)(F)c1nc2ncncc2[nH]1","InChI=1S/C6H3F3N4/c7-6(8,9)5-12-3-1-10-2-11-4(3)13-5/h1-2H,(H,10,11,12,13)","pKa1",5.12,"not_stated",,"O5","Uncertain","G14",,,"purine, 8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2591","NC(=O)Nc1ncnc2nc[nH]c12","InChI=1S/C6H6N6O/c7-6(13)12-5-3-4(9-1-8-3)10-2-11-5/h1-2H,(H4,7,8,9,10,11,12,13)","pKaH1",2.35,"not_stated",,"O5","Uncertain","G13",,,"purine, 6-ureido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2591","NC(=O)Nc1ncnc2nc[nH]c12","InChI=1S/C6H6N6O/c7-6(13)12-5-3-4(9-1-8-3)10-2-11-5/h1-2H,(H4,7,8,9,10,11,12,13)","pKa1",9.95,"not_stated",,"O5","Uncertain","G13",,,"purine, 6-ureido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2592","Nc1c2[nH]cnc2nc[n+]1[O-]","InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2H,6H2,(H,7,8,9)","pKaH1",2.69,20,"No details","E3bg","Approximate","P21",,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2592","Nc1c2[nH]cnc2nc[n+]1[O-]","InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2H,6H2,(H,7,8,9)","pKa1",8.845,20,"No details","E3bg","Approximate","P21",,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2592","Nc1c2[nH]cnc2nc[n+]1[O-]","InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2H,6H2,(H,7,8,9)","pKa2",15.4,20,"No details","O7","Uncertain","P21",,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2592","Nc1c2[nH]cnc2nc[n+]1[O-]","InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2H,6H2,(H,7,8,9)","pKaH1",2.6,,"No details","O","Uncertain","S74",,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2592","Nc1c2[nH]cnc2nc[n+]1[O-]","InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2H,6H2,(H,7,8,9)","pKa1",9,,"No details","O","Uncertain","S74",,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2592","Nc1c2[nH]cnc2nc[n+]1[O-]","InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2H,6H2,(H,7,8,9)","pKa2",13,,"No details","O","Very uncertain","S74",,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2594","Nc1ncnc2cn[nH]c12","InChI=1S/C5H5N5/c6-5-4-3(1-9-10-4)7-2-8-5/h1-2H,(H,9,10)(H2,6,7,8)","pKaH1",4.96,20,"C=1.4x10-4, in 0.01M acetate buffers","O5","Approximate","L68",," Note from transcription: Original name “Pyrazolo(4',5'-4,5)pyrimidine, 6-amino-”","pyrazolo[4,3-d]pyrimidine, 7-amino-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2594","Nc1ncnc2cn[nH]c12","InChI=1S/C5H5N5/c6-5-4-3(1-9-10-4)7-2-8-5/h1-2H,(H,9,10)(H2,6,7,8)","pKa1",10.19,20,"C=1.4x10-4, in 0.01M borate and phosphate buffers","O5","Uncertain","L68",," Note from transcription: Original name “Pyrazolo(4',5'-4,5)pyrimidine, 6-amino-”","pyrazolo[4,3-d]pyrimidine, 7-amino-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2595","Cc1n[nH]c2c(N)ncnc12","InChI=1S/C6H7N5/c1-3-4-5(11-10-3)6(7)9-2-8-4/h2H,1H3,(H,10,11)(H2,7,8,9)","pKaH1",4.98,,"C=1.3x10-4, in 0.01M acetate buffers","O5","Approximate","L68",," Note from transcription: Original name “Pyrazolo(4',5'-4,5)pyrimidine, 6-amino-3’-methyl-”","pyrazolo[4,3-d]pyrimidine, 7-amino-3-methyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2596","Cc1n[nH]c2c(Nc3ccccc3)ncnc12","InChI=1S/C12H11N5/c1-8-10-11(17-16-8)12(14-7-13-10)15-9-5-3-2-4-6-9/h2-7H,1H3,(H,16,17)(H,13,14,15)","pKaH1",4.57,20,"C=8x10-5, in 0.01M acetate buffers","O5","Uncertain","L68",," Note from transcription: Original name “Pyrazolo(4',5'-4,5)pyrimidine, 6-anilino-3’-methyl-”","pyrazolo[4,3-d]pyrimidine, 7-anilino-3-methyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2597","Cc1n[nH]c2c(NCc3ccccc3)ncnc12","InChI=1S/C13H13N5/c1-9-11-12(18-17-9)13(16-8-15-11)14-7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,17,18)(H,14,15,16)","pKaH1",4.91,20,"C=8x10-5, in 0.01M acetate buffers","O5","Uncertain","L68",," Note from transcription: Original name “Pyrazolo(4',5'-4,5)pyrimidine, 6-benzylamino-3'-methyl-”","pyrazolo[4,3-d]pyrimidine, 7-benzylamino-3-methyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2598","Cc1n[nH]c2c(NCc3ccco3)ncnc12","InChI=1S/C11H11N5O/c1-7-9-10(16-15-7)11(14-6-13-9)12-5-8-3-2-4-17-8/h2-4,6H,5H2,1H3,(H,15,16)(H,12,13,14)","pKaH1",4.8,20,"C=9x10-5, in 0.01M acetate buffers","O5","Uncertain","L68",," Note from transcription: Original name “Pyrazolo(4',5'-4,5)pyrimidine, 6-furfurylamino-3'-methyl-”","pyrazolo[4,3-d]pyrimidine, 7-furfurylamino-3-methyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2599","c1ncc2cn[nH]c2n1","InChI=1S/C5H4N4/c1-4-2-8-9-5(4)7-3-6-1/h1-3H,(H,6,7,8,9)","pKaH1",2.8,20,"C=1.4x10-4, in 0.01M formate buffers","O5","Uncertain","L68",," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine”","Pyrazolo[3,4-d]pyrimidine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2599","c1ncc2cn[nH]c2n1","InChI=1S/C5H4N4/c1-4-2-8-9-5(4)7-3-6-1/h1-3H,(H,6,7,8,9)","pKa1",9.58,20,"C=1.4x10-4, in 0.01M borate buffers","O5","Approximate","L68",," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine”","Pyrazolo[3,4-d]pyrimidine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2600","Nc1ncnc2[nH]ncc12","InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",4.55,20,"C=8x10-5, in 0.01M acetate (K1) and phosphate (K2) buffers","O8","Approximate","L68",," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-”","pyrazolo[3,4-d]pyrimidine, 4-amino-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2600","Nc1ncnc2[nH]ncc12","InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10)","pKa1",10.88,20,"C=8x10-5, in 0.01M acetate (K1) and phosphate (K2) buffers","O8","Approximate","L68",," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-”","pyrazolo[3,4-d]pyrimidine, 4-amino-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2601","Cn1ncc2c(N)nc(Cl)nc21","InChI=1S/C6H6ClN5/c1-12-5-3(2-9-12)4(8)10-6(7)11-5/h2H,1H3,(H2,8,10,11)","pKaH1",2.65,20,"C=1.3x10-4, in 0.01M glycine buffers","O5","Uncertain","L68",," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-2-chloro-1’-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-6-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2602","Cc1nc(N)c2cnn(C)c2n1","InChI=1S/C7H9N5/c1-4-10-6(8)5-3-9-12(2)7(5)11-4/h3H,1-2H3,(H2,8,10,11)","pKaH1",4.96,20,"C=1.3x10-4, in 0.01M acetate and phosphate buffers","O5","Uncertain","L68",," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-1’,2-dimethyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2604","COc1nc(N)c2cnn(C)c2n1","InChI=1S/C7H9N5O/c1-12-6-4(3-9-12)5(8)10-7(11-6)13-2/h3H,1-2H3,(H2,8,10,11)","pKaH1",3.62,20,"C=9x10-5, in 0.01M formate buffers","O5","Uncertain","L68",," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-2-methoxy-1’-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-6-methoxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2605","Cn1ncc2c(N)ncnc21","InChI=1S/C6H7N5/c1-11-6-4(2-10-11)5(7)8-3-9-6/h2-3H,1H3,(H2,7,8,9)","pKaH1",4.28,20,"C=7x10-5, in 0.01M acetate buffers","O5","Approximate","L68",," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-1’-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2606","Cc1nc(N)c2cn[nH]c2n1","InChI=1S/C6H7N5/c1-3-9-5(7)4-2-8-11-6(4)10-3/h2H,1H3,(H3,7,8,9,10,11)","pKaH1",5.37,20,"C=1.4x10-4, in 0.01M phosphate buffers","O5","Uncertain","L68",," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-2-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-6-methyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2606","Cc1nc(N)c2cn[nH]c2n1","InChI=1S/C6H7N5/c1-3-9-5(7)4-2-8-11-6(4)10-3/h2H,1H3,(H3,7,8,9,10,11)","pKa1",11.34,20,"C=1.4x10-4, in 0.01M phosphate buffers","O5","Uncertain","L68",," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-2-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-6-methyl-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2607","Cc1n[nH]c2ncnc(N)c12","InChI=1S/C6H7N5/c1-3-4-5(7)8-2-9-6(4)11-10-3/h2H,1H3,(H3,7,8,9,10,11)","pKaH1",4.57,20,"C=1.3x10-4, in 0.01M acetate, buffers","O5","Approximate","L68",," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-3’-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-3-methyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2607","Cc1n[nH]c2ncnc(N)c12","InChI=1S/C6H7N5/c1-3-4-5(7)8-2-9-6(4)11-10-3/h2H,1H3,(H3,7,8,9,10,11)","pKa1",11.15,20,"C=1.3x10-4, in 0.01M phosphate buffers","O5","Uncertain","L68",," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-3’-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-3-methyl-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2608","Cc1nc(N)c2cnn(-c3ccccc3)c2n1","InChI=1S/C12H11N5/c1-8-15-11(13)10-7-14-17(12(10)16-8)9-5-3-2-4-6-9/h2-7H,1H3,(H2,13,15,16)","pKaH1",4.48,20,"C=4.2x10-5, in 0.01M acetate buffers","O5","Approximate","L68",," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-2-methyl-1’-phenyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-6-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2609","Nc1ncnc2c1cnn2-c1ccccc1","InChI=1S/C11H9N5/c12-10-9-6-15-16(11(9)14-7-13-10)8-4-2-1-3-5-8/h1-7H,(H2,12,13,14)","pKaH1",3.85,20,"C=1.2x10-4, in 0.01M formate and acetate buffers","O5","Approximate","L68",," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-1’-phenyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2610","c1ccc(Nc2ncnc3[nH]ncc23)cc1","InChI=1S/C11H9N5/c1-2-4-8(5-3-1)15-10-9-6-14-16-11(9)13-7-12-10/h1-7H,(H2,12,13,14,15,16)","pKaH1",3.88,20,"C=10-4, in 0.01M formate and acetate buffers","O5","Approximate","L68",," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-anilino-”","pyrazolo[3,4-d]pyrimidine, 4-anilino-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2611","Cn1ncc2c(Nc3ccccc3)ncnc21","InChI=1S/C12H11N5/c1-17-12-10(7-15-17)11(13-8-14-12)16-9-5-3-2-4-6-9/h2-8H,1H3,(H,13,14,16)","pKaH1",3.49,20,"C=9x10-5, in 0.01M formate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-anilino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-anilino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2612","c1ccc(CNc2ncnc3[nH]ncc23)cc1","InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-7-16-17-12(10)15-8-14-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)","pKaH1",4.12,20,"C=9x10-5, in 0.01M acetate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-benzylamino-""","pyrazolo[3,4-d]pyrimidine, 4-benzylamino-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2612","c1ccc(CNc2ncnc3[nH]ncc23)cc1","InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-7-16-17-12(10)15-8-14-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)","pKa1",10.97,20,"C=9x10-5, in 0.01M phosphate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-benzylamino-""","pyrazolo[3,4-d]pyrimidine, 4-benzylamino-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2613","Cn1ncc2c(NCc3ccccc3)ncnc21","InChI=1S/C13H13N5/c1-18-13-11(8-17-18)12(15-9-16-13)14-7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,14,15,16)","pKaH1",3.62,20,"C=9x10-5, in 0.01M formate buffers","O9","Uncertain","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-benzylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-benzylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2614","CNc1nc(NC)c2cn[nH]c2n1","InChI=1S/C7H10N6/c1-8-5-4-3-10-13-6(4)12-7(9-2)11-5/h3H,1-2H3,(H3,8,9,10,11,12,13)","pKaH1",6.04,20,"C=10-4, in 0.01M phosphate buffers","O5","Uncertain","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 2,6-bismethylamino-""","pyrazolo[3,4-d]pyrimidine, 6,4-bismethylamino-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2615","CCCCNc1ncnc2[nH]ncc12","InChI=1S/C9H13N5/c1-2-3-4-10-8-7-5-13-14-9(7)12-6-11-8/h5-6H,2-4H2,1H3,(H2,10,11,12,13,14)","pKaH1",4.63,20,"C=1.1x10-4, in 0.01M acetate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-butylamino-""","pyrazolo[3,4-d]pyrimidine, 4-butylamino-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2615","CCCCNc1ncnc2[nH]ncc12","InChI=1S/C9H13N5/c1-2-3-4-10-8-7-5-13-14-9(7)12-6-11-8/h5-6H,2-4H2,1H3,(H2,10,11,12,13,14)","pKa1",11.25,20,"C=1.1x10-4, in 0.01M phosphate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-butylamino-""","pyrazolo[3,4-d]pyrimidine, 4-butylamino-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2616","CCCCNc1ncnc2c1cnn2C","InChI=1S/C10H15N5/c1-3-4-5-11-9-8-6-14-15(2)10(8)13-7-12-9/h6-7H,3-5H2,1-2H3,(H,11,12,13)","pKaH1",4.18,20,"C=1.1x10-4, in 0.01M acetate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-butylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-butylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2617","Clc1ccc(CNc2ncnc3[nH]ncc23)cc1","InChI=1S/C12H10ClN5/c13-9-3-1-8(2-4-9)5-14-11-10-6-17-18-12(10)16-7-15-11/h1-4,6-7H,5H2,(H2,14,15,16,17,18)","pKaH1",3.92,20,"C=7x10-5, in 0.01M acetate buffers","O5","Uncertain","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-(4-chlorobenzylamino)-""","pyrazolo[3,4-d]pyrimidine, 4-(4-chlorobenzylamino)-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2618","Nc1nc(N)c2cn[nH]c2n1","InChI=1S/C5H6N6/c6-3-2-1-8-11-4(2)10-5(7)9-3/h1H,(H5,6,7,8,9,10,11)","pKaH1",5.54,20,"C=10-4, in 0.01M phosphate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 2,6-diamino-""","pyrazolo[3,4-d]pyrimidine, 6,4-diamino-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2619","Nc1nc(N)c2cnn(-c3ccccc3)c2n1","InChI=1S/C11H10N6/c12-9-8-6-14-17(7-4-2-1-3-5-7)10(8)16-11(13)15-9/h1-6H,(H4,12,13,15,16)","pKaH1",4.45,20,"C=3.8x10-5, in 0.01M acetate buffers","O5","Uncertain","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 2,6-diamino-1’-phenyl-""","pyrazolo[3,4-d]pyrimidine, 6,4-diamino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2620","CCN(CC)c1ncnc2[nH]ncc12","InChI=1S/C9H13N5/c1-3-14(4-2)9-7-5-12-13-8(7)10-6-11-9/h5-6H,3-4H2,1-2H3,(H,10,11,12,13)","pKaH1",4.67,20,"C=6.3x10-5, in 0.01M acetate buffers","O5","Uncertain","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-diethylamino-""","pyrazolo[3,4-d]pyrimidine, 4-diethylamino-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2621","Cc1ncc2cnn(C)c2n1","InChI=1S/C7H8N4/c1-5-8-3-6-4-9-11(2)7(6)10-5/h3-4H,1-2H3","pKaH1",3.23,20,"C=1.4x10-5, in 0.01M formate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’,2-dimethyl-""","pyrazolo[3,4-d]pyrimidine, 1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2622","CN(C)c1ncnc2[nH]ncc12","InChI=1S/C7H9N5/c1-12(2)7-5-3-10-11-6(5)8-4-9-7/h3-4H,1-2H3,(H,8,9,10,11)","pKaH1",4.49,20,"C=6x10-5, in 0.01M acetate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-dimethylamino-""","pyrazolo[3,4-d]pyrimidine, 4-dimethylamino-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2622","CN(C)c1ncnc2[nH]ncc12","InChI=1S/C7H9N5/c1-12(2)7-5-3-10-11-6(5)8-4-9-7/h3-4H,1-2H3,(H,8,9,10,11)","pKa1",11,20,"C=6x10-5, unstable in alkaline solutions","O5","Uncertain","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-dimethylamino-""","pyrazolo[3,4-d]pyrimidine, 4-dimethylamino-","['manual_inconsistent']",1,,"perrin",,"A",,"alkale" +"perrin2623","CN(C)c1ncnc2c1cnn2C","InChI=1S/C8H11N5/c1-12(2)7-6-4-11-13(3)8(6)10-5-9-7/h4-5H,1-3H3","pKaH1",4.02,20,"C=1.2x10-4, in 0.01M acetate buffers","O5","Uncertain","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-dimethylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-dimethylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2624","CNc1nc(C)nc2c1cnn2C","InChI=1S/C8H11N5/c1-5-11-7(9-2)6-4-10-13(3)8(6)12-5/h4H,1-3H3,(H,9,11,12)","pKaH1",4.96,20,"C=1.2x10-4, in 0.01M acetate and phosphate buffers","O5","Uncertain","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’,2-dimethyl-6-methylamino-""","pyrazolo[3,4-d]pyrimidine, 1,6-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2625","CCNc1ncnc2[nH]ncc12","InChI=1S/C7H9N5/c1-2-8-6-5-3-11-12-7(5)10-4-9-6/h3-4H,2H2,1H3,(H2,8,9,10,11,12)","pKaH1",4.56,20,"C=1.3x10-4, in 0.01M acetate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-ethylamino-""","pyrazolo[3,4-d]pyrimidine, 4-ethylamino-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2625","CCNc1ncnc2[nH]ncc12","InChI=1S/C7H9N5/c1-2-8-6-5-3-11-12-7(5)10-4-9-6/h3-4H,2H2,1H3,(H2,8,9,10,11,12)","pKa1",10.94,20,"C=1.3x10-4, in 0.01M phosphate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-ethylamino-""","pyrazolo[3,4-d]pyrimidine, 4-ethylamino-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2626","CCNc1ncnc2c1cnn2C","InChI=1S/C8H11N5/c1-3-9-7-6-4-12-13(2)8(6)11-5-10-7/h4-5H,3H2,1-2H3,(H,9,10,11)","pKaH1",4.2,20,"C=1.2x10-4, in 0.01M acetate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-ethylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-ethylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2627","CCCCCCCCNc1ncnc2[nH]ncc12","InChI=1S/C13H21N5/c1-2-3-4-5-6-7-8-14-12-11-9-17-18-13(11)16-10-15-12/h9-10H,2-8H2,1H3,(H2,14,15,16,17,18)","pKaH1",4.56,20,"C=8x10-5, in 0.01M acetate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-(2-ethylhexyl)amino-""","pyrazolo[3,4-d]pyrimidine, 4-(6-ethylhexyl)amino-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2628","c1coc(CNc2ncnc3[nH]ncc23)c1","InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-5-14-15-10(8)13-6-12-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)","pKaH1",3.97,20,"C=10-4, in 0.01M formate and acetate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-furfurylamino-""","pyrazolo[3,4-d]pyrimidine, 4-furfurylamino-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2629","Cn1ncc2c(NCc3ccco3)ncnc21","InChI=1S/C11H11N5O/c1-16-11-9(6-15-16)10(13-7-14-11)12-5-8-3-2-4-17-8/h2-4,6-7H,5H2,1H3,(H,12,13,14)","pKaH1",3.76,20,"C=9x10-5, in 0.01M formate buffers","O5","Uncertain","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-furfurylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-furfurylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2630","Cc1nc(NCc2ccco2)c2cn[nH]c2n1","InChI=1S/C11H11N5O/c1-7-14-10(9-6-13-16-11(9)15-7)12-5-8-3-2-4-17-8/h2-4,6H,5H2,1H3,(H2,12,13,14,15,16)","pKaH1",4.61,20,"C=5x10-5, in 0.01M acetate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-furfurylamino-2-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-furfurylamino-6-methyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2631","CCCCCCNc1ncnc2c1cnn2C","InChI=1S/C12H19N5/c1-3-4-5-6-7-13-11-10-8-16-17(2)12(10)15-9-14-11/h8-9H,3-7H2,1-2H3,(H,13,14,15)","pKaH1",4.2,20,"C=8x10-5, in 0.01M acetate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-hexylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-hexylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2633","CC(C)Nc1ncnc2[nH]ncc12","InChI=1S/C8H11N5/c1-5(2)12-7-6-3-11-13-8(6)10-4-9-7/h3-5H,1-2H3,(H2,9,10,11,12,13)","pKaH1",4.58,20,"C=1.2x10-4, in 0.01M acetate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-isopropylamino-""","pyrazolo[3,4-d]pyrimidine, 4-isopropylamino-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2633","CC(C)Nc1ncnc2[nH]ncc12","InChI=1S/C8H11N5/c1-5(2)12-7-6-3-11-13-8(6)10-4-9-7/h3-5H,1-2H3,(H2,9,10,11,12,13)","pKa1",11.03,20,"C=1.2x10-4, in 0.01M phosphate buffers","O5","Uncertain","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-isopropylamino-""","pyrazolo[3,4-d]pyrimidine, 4-isopropylamino-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2634","COc1ncnc2c1cnn2C","InChI=1S/C7H8N4O/c1-11-6-5(3-10-11)7(12-2)9-4-8-6/h3-4H,1-2H3","pKaH1",2.47,20,"C=1.3x10-4, in 0.01M glycine buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methoxy-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-methoxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2635","Cn1ncc2cncnc21","InChI=1S/C6H6N4/c1-10-6-5(3-9-10)2-7-4-8-6/h2-4H,1H3","pKaH1",2.46,20,"C=1.5x10-4, in 0.01M glycine buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2636","CNc1ncnc2[nH]ncc12","InChI=1S/C6H7N5/c1-7-5-4-2-10-11-6(4)9-3-8-5/h2-3H,1H3,(H2,7,8,9,10,11)","pKaH1",4.49,20,"C=6x10-5, in 0.01M acetate buffers","O6","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methylamino-""","pyrazolo[3,4-d]pyrimidine, 4-methylamino-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2636","CNc1ncnc2[nH]ncc12","InChI=1S/C6H7N5/c1-7-5-4-2-10-11-6(4)9-3-8-5/h2-3H,1H3,(H2,7,8,9,10,11)","pKa1",10.59,20,"C=6x10-5, in 0.01M phosphate buffers","O6","Unknown","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methylamino-""","pyrazolo[3,4-d]pyrimidine, 4-methylamino-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2637","CNc1nc(SC)nc2[nH]ncc12","InChI=1S/C7H9N5S/c1-8-5-4-3-9-12-6(4)11-7(10-5)13-2/h3H,1-2H3,(H2,8,9,10,11,12)","pKaH1",3.57,20,"C=1.1x10-5, in 0.01M formate and phosphate buffers","O6","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methylamino-2-methylthio-""","pyrazolo[3,4-d]pyrimidine, 4-methylamino-6-methylthio-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2637","CNc1nc(SC)nc2[nH]ncc12","InChI=1S/C7H9N5S/c1-8-5-4-3-9-12-6(4)11-7(10-5)13-2/h3H,1-2H3,(H2,8,9,10,11,12)","pKa1",11.44,20,"C=1.1x10-5, in 0.01M formate and phosphate buffers","O6","Uncertain","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methylamino-2-methylthio-""","pyrazolo[3,4-d]pyrimidine, 4-methylamino-6-methylthio-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2639","CC(C)Nc1ncnc2c1cnn2C","InChI=1S/C9H13N5/c1-6(2)13-8-7-4-12-14(3)9(7)11-5-10-8/h4-6H,1-3H3,(H,10,11,13)","pKaH1",4.18,20,"C=1.2x10-4, in 0.01M acetate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’-methyl-6-isopropylamino-""","pyrazolo[3,4-d]pyrimidine, 1-methyl-4-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2640","CNc1ncnc2c1cnn2C","InChI=1S/C7H9N5/c1-8-6-5-3-11-12(2)7(5)10-4-9-6/h3-4H,1-2H3,(H,8,9,10)","pKaH1",4.2,20,"C=1.2x10-4, in 0.01M acetate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’-methyl-6-methylamino-""","pyrazolo[3,4-d]pyrimidine, 1-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2641","CNc1nc(C)nc2[nH]ncc12","InChI=1S/C7H9N5/c1-4-10-6(8-2)5-3-9-12-7(5)11-4/h3H,1-2H3,(H2,8,9,10,11,12)","pKaH1",5.52,20,"C=1.3x10-4, in 0.01M phosphate buffers","O5","Uncertain","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 2-methyl-6-methylamino-""","pyrazolo[3,4-d]pyrimidine, 6-methyl-4-methylamino-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2641","CNc1nc(C)nc2[nH]ncc12","InChI=1S/C7H9N5/c1-4-10-6(8-2)5-3-9-12-7(5)11-4/h3H,1-2H3,(H2,8,9,10,11,12)","pKa1",11.31,20,"C=1.3x10-4, in 0.01M phosphate buffers","O5","Uncertain","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 2-methyl-6-methylamino-""","pyrazolo[3,4-d]pyrimidine, 6-methyl-4-methylamino-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2642","CCCNc1ncnc2c1cnn2C","InChI=1S/C9H13N5/c1-3-4-10-8-7-5-13-14(2)9(7)12-6-11-8/h5-6H,3-4H2,1-2H3,(H,10,11,12)","pKaH1",4.21,20,"C=1.1x10-4, in 0.01M acetate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’-methyl-6-propylamino-""","pyrazolo[3,4-d]pyrimidine, 1-methyl-4-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2644","CSc1ncnc2[nH]ncc12","InChI=1S/C6H6N4S/c1-11-6-4-2-9-10-5(4)7-3-8-6/h2-3H,1H3,(H,7,8,9,10)","pKaH1",1,20,"C=6x10-5, in aq. HCl solutions","O5","Uncertain","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methylthio-""","pyrazolo[3,4-d]pyrimidine, 4-methylthio-","['manual_inconsistent']",1,,"perrin",,"AH",,"HCl" +"perrin2644","CSc1ncnc2[nH]ncc12","InChI=1S/C6H6N4S/c1-11-6-4-2-9-10-5(4)7-3-8-6/h2-3H,1H3,(H,7,8,9,10)","pKa1",9.69,20,"C=6x10-5, in 0.01M borate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methylthio-""","pyrazolo[3,4-d]pyrimidine, 4-methylthio-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2645","c1ccc(CCNc2ncnc3[nH]ncc23)cc1","InChI=1S/C13H13N5/c1-2-4-10(5-3-1)6-7-14-12-11-8-17-18-13(11)16-9-15-12/h1-5,8-9H,6-7H2,(H2,14,15,16,17,18)","pKaH1",4.34,20,"C=10-4, in 0.01M acetate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-phenethylamino-""","pyrazolo[3,4-d]pyrimidine, 4-phenethylamino-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2646","CCCNc1ncnc2[nH]ncc12","InChI=1S/C8H11N5/c1-2-3-9-7-6-4-12-13-8(6)11-5-10-7/h4-5H,2-3H2,1H3,(H2,9,10,11,12,13)","pKaH1",4.54,20,"C=1.1x10-4, In 0.01M acetate buffers","O5","Approximate","L68",," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-propylamino-""","pyrazolo[3,4-d]pyrimidine, 4-propylamino-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2647","c1cnc2nccnc2n1","InChI=1S/C6H4N4/c1-2-8-6-5(7-1)9-3-4-10-6/h1-4H","pKaH1",2.47,20,"Equilibrium pK, cation hydrates covalently","O5","Approximate","A72",,,"1,4,5,8-Tetra-azanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2648","Cc1nc2nc(C)c(C)nc2nc1C","InChI=1S/C10H12N4/c1-5-6(2)12-10-9(11-5)13-7(3)8(4)14-10/h1-4H3","pKaH1",-0.02,20,"In aq. HCl solutions","O6","Approximate","A72",,,"1,4,5,8-Tetra-azanaphthalene, 2,3,6,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin2649","Nc1ncnc2scnc12","InChI=1S/C5H4N4S/c6-4-3-5(8-1-7-4)10-2-9-3/h1-2H,(H2,6,7,8)","pKaH1",2.74,20,"C=0.01","E3bg","Approximate","B129",,,"thiazolo[5,4-d]pyrimidine, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2650","CCCCc1nc(N)c2ncsc2n1","InChI=1S/C9H12N4S/c1-2-3-4-6-12-8(10)7-9(13-6)14-5-11-7/h5H,2-4H2,1H3,(H2,10,12,13)","pKaH1",3.46,20,"C=0.01","E3bg","Approximate","B129",,,"thiazolo[5,4-d]pyrimidine, 7-amino-5-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2651","Cc1nc(N)c2ncsc2n1","InChI=1S/C6H6N4S/c1-3-9-5(7)4-6(10-3)11-2-8-4/h2H,1H3,(H2,7,9,10)","pKaH1",3.54,20,"C=0.005","E3bg","Approximate","B129",,,"thiazolo[5,4-d]pyrimidine, 7-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2652","CNc1ncnc2scnc12","InChI=1S/C6H6N4S/c1-7-5-4-6(9-2-8-5)11-3-10-4/h2-3H,1H3,(H,7,8,9)","pKaH1",2.81,20,"C=0.01","E3bg","Approximate","B129",,,"thiazolo[5,4-d]pyrimidine, 7-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2653","c1ncc2[nH]nnc2n1","InChI=1S/C4H3N5/c1-3-4(6-2-5-1)8-9-7-3/h1-2H,(H,5,6,7,8,9)","pKaH1",2.03,"not_stated","C=0.1","E3b","Uncertain","B50",," Note from transcription: Original name “1,2,3-Triazolo(5’,4’-4,5)pyrimidine”","8-Azapurine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2653","c1ncc2[nH]nnc2n1","InChI=1S/C4H3N5/c1-3-4(6-2-5-1)8-9-7-3/h1-2H,(H,5,6,7,8,9)","pKa1",4.96,"not_stated","C=0.1","E3b","Uncertain","B50",," Note from transcription: Original name “1,2,3-Triazolo(5’,4’-4,5)pyrimidine”","8-Azapurine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2653","c1ncc2[nH]nnc2n1","InChI=1S/C4H3N5/c1-3-4(6-2-5-1)8-9-7-3/h1-2H,(H,5,6,7,8,9)","pKaH1",2.1,,"C=0.1","O","Uncertain","F12",," Note from transcription: Original name “1,2,3-Triazolo(5’,4’-4,5)pyrimidine”","8-Azapurine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2653","c1ncc2[nH]nnc2n1","InChI=1S/C4H3N5/c1-3-4(6-2-5-1)8-9-7-3/h1-2H,(H,5,6,7,8,9)","pKa1",4.9,,"C=0.1","O","Uncertain","F12",," Note from transcription: Original name “1,2,3-Triazolo(5’,4’-4,5)pyrimidine”","8-Azapurine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2655","c1ccc2nc3ccccc3cc2c1","InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H","pKaH1",5.58,20,"C=2x10-4, buffer conc. 0.01M","O5","Approximate","A50",," For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38","Acridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2655","c1ccc2nc3ccccc3cc2c1","InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H","pKaH1",5.45,15,"Extrapolation from results in aq. methanol","O5","Uncertain","P18",," For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38","Acridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2655","c1ccc2nc3ccccc3cc2c1","InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H","pKaH1",5.15,30,"Extrapolation from results in aq. methanol","O5","Uncertain","P18",," For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38","Acridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2655","c1ccc2nc3ccccc3cc2c1","InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H","pKaH1",4.85,45,"Extrapolation from results in aq. methanol","O5","Uncertain","P18",," For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38","Acridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2655","c1ccc2nc3ccccc3cc2c1","InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H","pKaH1",5.45,"not_stated","Extrapolation from results in aq. methanol","O","Uncertain","W15",," For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38","Acridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2655","c1ccc2nc3ccccc3cc2c1","InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H","pKaH(excited)",10.97,15,"pK of excited species C=7x10-5","Fluorescence","Uncertain","W15",," For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38","Acridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2655","c1ccc2nc3ccccc3cc2c1","InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H","pKaH(excited)",10.65,25,"pK of excited species C=7x10-5","Fluorescence","Uncertain","W15",," For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38","Acridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2655","c1ccc2nc3ccccc3cc2c1","InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H","pKaH(excited)",10.4,35,"pK of excited species C=7x10-5","Fluorescence","Uncertain","W15",," For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38","Acridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2656","Nc1cccc2nc3ccccc3cc12","InChI=1S/C13H10N2/c14-11-5-3-7-13-10(11)8-9-4-1-2-6-12(9)15-13/h1-8H,14H2","pKaH1",6,20,"C=1.7x10-4, in 0.01M buffers","O5","Approximate","A38",,,"acridine, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2657","Nc1ccc2nc3ccccc3cc2c1","InChI=1S/C13H10N2/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)15-13/h1-8H,14H2","pKaH1",5.84,20,"C=1.7x10-4, in 0.01M buffers","O5","Approximate","A38",,,"acridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2658","Nc1ccc2cc3ccccc3nc2c1","InChI=1S/C13H10N2/c14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11/h1-8H,14H2","pKaH1",8,20,"C=2x10-4, in 0.01M buffers","O5","Approximate","A38",,,"acridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2659","Nc1cccc2cc3ccccc3nc12","InChI=1S/C13H10N2/c14-11-6-3-5-10-8-9-4-1-2-7-12(9)15-13(10)11/h1-8H,14H2","pKaH1",4.36,20,"C=3x10-4, in 0.01M buffers","O5","Approximate","A38",,,"acridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2660","Nc1c2ccccc2nc2ccccc12","InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)","pKaH1",9.95,20,"C=4x10-4, in 0.01M buffers","O5","Approximate","A38",," For pKs of fluoro- derivatives of 9-aminoacridine in 50% ethanol see ref. W29","acridine, 9-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2661","Nc1ccc2cc3cc(C(=O)O)ccc3nc2c1","InChI=1S/C14H10N2O2/c15-11-3-1-8-5-10-6-9(14(17)18)2-4-12(10)16-13(8)7-11/h1-7H,15H2,(H,17,18)","pKaH1",2.3,20,"C=10-5, in 0.01M buffers","O5","Uncertain","A38",,,"acridine, 3-amino-7-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2661","Nc1ccc2cc3cc(C(=O)O)ccc3nc2c1","InChI=1S/C14H10N2O2/c15-11-3-1-8-5-10-6-9(14(17)18)2-4-12(10)16-13(8)7-11/h1-7H,15H2,(H,17,18)","pKa1",8,20,"C=10-5, in 0.01M buffers","O5","Uncertain","A38",,,"acridine, 3-amino-7-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2662","Nc1ccc2cc3ccc(Cl)cc3nc2c1","InChI=1S/C13H9ClN2/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,15H2","pKaH1",7.22,20,"C=10-4, in 0.01M buffers","O5","Approximate","A38",,,"acridine, 3-amino-6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2663","Nc1ccc2cc3cc(Cl)ccc3nc2c1","InChI=1S/C13H9ClN2/c14-10-2-4-12-9(6-10)5-8-1-3-11(15)7-13(8)16-12/h1-7H,15H2","pKaH1",6.91,20,"C=10-4, in 0.01M buffers","O5","Approximate","A38",,,"acridine, 3-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2664","Nc1ccc2c(Cl)c3ccccc3nc2c1","InChI=1S/C13H9ClN2/c14-13-9-3-1-2-4-11(9)16-12-7-8(15)5-6-10(12)13/h1-7H,15H2","pKaH1",6.7,20,"C=10-4, in 0.01M buffers","O5","Approximate","A38",,,"acridine, 3-amino-9-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2665","CCOc1ccc2c(N)c3cc([N+](=O)[O-])ccc3nc2c1","InChI=1S/C15H13N3O3/c1-2-21-10-4-5-11-14(8-10)17-13-6-3-9(18(19)20)7-12(13)15(11)16/h3-8H,2H2,1H3,(H2,16,17)","pKaH1",7.5,20,"C=10-4, in 0.01M buffers","O5","Uncertain","A38",,,"acridine, 9-amino-3-ethoxy-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2666","Nc1c2ccccc2nc2cccc(O)c12","InChI=1S/C13H10N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-7,16H,(H2,14,15)","pKaH1",5.57,20,"C=2x10-4, in 0.01M buffers","O5","Approximate","A38",,,"acridine, 9-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2666","Nc1c2ccccc2nc2cccc(O)c12","InChI=1S/C13H10N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-7,16H,(H2,14,15)","pKaH1(50% ethanol)",6,20,"in 50% ethanol","E3bg","Uncertain","A38",,,"acridine, 9-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"50% ethanol" +"perrin2666","Nc1c2ccccc2nc2cccc(O)c12","InChI=1S/C13H10N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-7,16H,(H2,14,15)","pKaH2(50% ethanol)",12.3,20,"in 50% ethanol","E3bg","Uncertain","A38",,,"acridine, 9-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"50% ethanol" +"perrin2667","Nc1c2ccccc2nc2ccc(O)cc12","InChI=1S/C13H10N2O/c14-13-9-3-1-2-4-11(9)15-12-6-5-8(16)7-10(12)13/h1-7,16H,(H2,14,15)","pKaH1",7.67,20,"C=2x10-4, in 0.01M buffers","O5","Approximate","A38",,,"acridine, 9-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2667","Nc1c2ccccc2nc2ccc(O)cc12","InChI=1S/C13H10N2O/c14-13-9-3-1-2-4-11(9)15-12-6-5-8(16)7-10(12)13/h1-7,16H,(H2,14,15)","pKaH1(50% ethanol)",8.55,20,"in 50% ethanol","E3bg","Uncertain","A38",,,"acridine, 9-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"50% ethanol" +"perrin2667","Nc1c2ccccc2nc2ccc(O)cc12","InChI=1S/C13H10N2O/c14-13-9-3-1-2-4-11(9)15-12-6-5-8(16)7-10(12)13/h1-7,16H,(H2,14,15)","pKaH2(50% ethanol)",">12",20,"in 50% ethanol","E3bg","Uncertain","A38",,,"acridine, 9-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"50% ethanol" +"perrin2668","Nc1c2ccccc2nc2cc(O)ccc12","InChI=1S/C13H10N2O/c14-13-9-3-1-2-4-11(9)15-12-7-8(16)5-6-10(12)13/h1-7,16H,(H2,14,15)","pKaH1",6.59,20,"C=2x10-4, in 0.01M buffers","O5","Approximate","A38",,,"acridine, 3-amino-3-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2668","Nc1c2ccccc2nc2cc(O)ccc12","InChI=1S/C13H10N2O/c14-13-9-3-1-2-4-11(9)15-12-7-8(16)5-6-10(12)13/h1-7,16H,(H2,14,15)","pKaH1(50% ethanol)",7.18,20,"in 50% ethanol","E3bg","Uncertain","A38",,,"acridine, 3-amino-3-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,"50% ethanol" +"perrin2668","Nc1c2ccccc2nc2cc(O)ccc12","InChI=1S/C13H10N2O/c14-13-9-3-1-2-4-11(9)15-12-7-8(16)5-6-10(12)13/h1-7,16H,(H2,14,15)","pKaH2(50% ethanol)",">12",20,"in 50% ethanol","E3bg","Uncertain","A38",,,"acridine, 3-amino-3-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,"50% ethanol" +"perrin2669","Nc1c2ccccc2nc2c(O)cccc12","InChI=1S/C13H10N2O/c14-12-8-4-1-2-6-10(8)15-13-9(12)5-3-7-11(13)16/h1-7,16H,(H2,14,15)","pKaH1",7.01,20,"C=2x10-4, in 0.01M buffers","O5","Approximate","A38",,,"acridine, 9-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2669","Nc1c2ccccc2nc2c(O)cccc12","InChI=1S/C13H10N2O/c14-12-8-4-1-2-6-10(8)15-13-9(12)5-3-7-11(13)16/h1-7,16H,(H2,14,15)","pKaH1(50% ethanol)",7.79,20,"in 50% ethanol","E3bg","Uncertain","A38",,,"acridine, 9-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"50% ethanol" +"perrin2669","Nc1c2ccccc2nc2c(O)cccc12","InChI=1S/C13H10N2O/c14-12-8-4-1-2-6-10(8)15-13-9(12)5-3-7-11(13)16/h1-7,16H,(H2,14,15)","pKaH2(50% ethanol)",">12",20,"in 50% ethanol","E3bg","Uncertain","A38",,,"acridine, 9-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"50% ethanol" +"perrin2670","COC(=O)c1ccc2nc3cc(N)ccc3cc2c1","InChI=1S/C15H12N2O2/c1-19-15(18)10-3-5-13-11(7-10)6-9-2-4-12(16)8-14(9)17-13/h2-8H,16H2,1H3","pKaH1",7.1,20,"C=10-5, in 0.01M buffers","O5","Uncertain","A38",,,"acridine, 3-amino-7-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2671","Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1","InChI=1S/C13H10N2O3S/c14-10-2-1-8-5-9-6-11(19(16,17)18)3-4-12(9)15-13(8)7-10/h1-7H,14H2,(H,16,17,18)","pKaH1","<2",20,"C=5x10-5, in 0.01M buffers","O5","Uncertain","A38",,,"acridine, 3-amino-7-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2671","Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1","InChI=1S/C13H10N2O3S/c14-10-2-1-8-5-9-6-11(19(16,17)18)3-4-12(9)15-13(8)7-10/h1-7H,14H2,(H,16,17,18)","pKa1",7.6,20,"C=5x10-5, in 0.01M buffers","O5","Uncertain","A38",,,"acridine, 3-amino-7-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2672","O=C(O)c1ccc2nc3ccccc3cc2c1","InChI=1S/C14H9NO2/c16-14(17)10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)15-13/h1-8H,(H,16,17)","pKaH2",5.26,20,"C=8x10-5, in 0.01M buffers","O5","Approximate","A38",,,"acridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2672","O=C(O)c1ccc2nc3ccccc3cc2c1","InChI=1S/C14H9NO2/c16-14(17)10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)15-13/h1-8H,(H,16,17)","pKaH1(50% ethanol)",2.9,20,"in 50% ethanol","E3bg","Uncertain","A38",,,"acridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"50% ethanol" +"perrin2672","O=C(O)c1ccc2nc3ccccc3cc2c1","InChI=1S/C14H9NO2/c16-14(17)10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)15-13/h1-8H,(H,16,17)","pKaH2(50% ethanol)",5.42,20,"in 50% ethanol","E3bg","Uncertain","A38",,,"acridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"50% ethanol" +"perrin2673","O=C(O)c1cccc2cc3ccccc3nc12","InChI=1S/C14H9NO2/c16-14(17)11-6-3-5-10-8-9-4-1-2-7-12(9)15-13(10)11/h1-8H,(H,16,17)","pKaH2",7.76,20,"C=2x10-4, in 0.01M buffers","O5","Approximate","A38",,,"acridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2673","O=C(O)c1cccc2cc3ccccc3nc12","InChI=1S/C14H9NO2/c16-14(17)11-6-3-5-10-8-9-4-1-2-7-12(9)15-13(10)11/h1-8H,(H,16,17)","pKaH1(50% ethanol)",3.1,20,"in 50% ethanol","E3bg","Uncertain","A38",,,"acridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"50% ethanol" +"perrin2673","O=C(O)c1cccc2cc3ccccc3nc12","InChI=1S/C14H9NO2/c16-14(17)11-6-3-5-10-8-9-4-1-2-7-12(9)15-13(10)11/h1-8H,(H,16,17)","pKaH2(50% ethanol)",7.98,20,"in 50% ethanol","E3bg","Uncertain","A38",,,"acridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"50% ethanol" +"perrin2674","O=C(O)c1c2ccccc2nc2ccccc12","InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)","pKaH1",3,20,"C=3x10-5, in 0.01M buffers","O5","Uncertain","A38",,,"acridine, 9-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2674","O=C(O)c1c2ccccc2nc2ccccc12","InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)","pKa1",5,20,"C=3x10-5, in 0.01M buffers","O5","Uncertain","A38",,,"acridine, 9-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2675","CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C22H28ClN3O/c1-4-26(5-2)13-7-6-12-24-22-18-10-8-16(23)14-21(18)25-20-11-9-17(27-3)15-19(20)22/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,24,25)","pKaH(dihydrochloride)",8.1,18,"C=0.01, as dihydrochloride +pK1, pK2 in 50% ethanol are also given","E3bg","Uncertain","H20",,,"acridine, 3-chloro-9-(4-diethylaminobutylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","18?","50% ethanol" +"perrin2675","CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C22H28ClN3O/c1-4-26(5-2)13-7-6-12-24-22-18-10-8-16(23)14-21(18)25-20-11-9-17(27-3)15-19(20)22/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,24,25)","pKaH1",10.16,30,"I=0.1(NaCl), ""mixed"" constant","E3bg","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(4-diethylaminobutylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2675","CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C22H28ClN3O/c1-4-26(5-2)13-7-6-12-24-22-18-10-8-16(23)14-21(18)25-20-11-9-17(27-3)15-19(20)22/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,24,25)","pKaH2",7.96,30,"I=0.1(NaCl), ""mixed"" constant","E3bg","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(4-diethylaminobutylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2675","CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C22H28ClN3O/c1-4-26(5-2)13-7-6-12-24-22-18-10-8-16(23)14-21(18)25-20-11-9-17(27-3)15-19(20)22/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,24,25)","pKaH2",7.99,30,"I=0.1(NaCl), ""mixed"" constant","O5","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(4-diethylaminobutylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2676","CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C20H24ClN3O/c1-4-24(5-2)11-10-22-20-16-8-6-14(21)12-19(16)23-18-9-7-15(25-3)13-17(18)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,23)","pKaH(dihydrochloride)",7.29,18,"C=0.01, as dihydrochloride +pK1, pK2 in 50% ethanol are also given","E3bg","Uncertain","H20",,,"acridine, 3-chloro-9-(2-diethylaminoethylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","18?","50% ethanol" +"perrin2676","CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C20H24ClN3O/c1-4-24(5-2)11-10-22-20-16-8-6-14(21)12-19(16)23-18-9-7-15(25-3)13-17(18)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,23)","pKaH1",9.68,30,"I=0.1(NaCl), ""mixed"" constant","E3bg","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(2-diethylaminoethylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2676","CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C20H24ClN3O/c1-4-24(5-2)11-10-22-20-16-8-6-14(21)12-19(16)23-18-9-7-15(25-3)13-17(18)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,23)","pKaH2",7.29,30,"I=0.1(NaCl), ""mixed"" constant","E3bg","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(2-diethylaminoethylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2676","CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C20H24ClN3O/c1-4-24(5-2)11-10-22-20-16-8-6-14(21)12-19(16)23-18-9-7-15(25-3)13-17(18)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,23)","pKaH2",7.31,30,"I=0.1(NaCl), ""mixed"" constant","O5","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(2-diethylaminoethylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2677","CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C25H34ClN3O/c1-4-29(5-2)16-10-8-6-7-9-15-27-25-21-13-11-19(26)17-24(21)28-23-14-12-20(30-3)18-22(23)25/h11-14,17-18H,4-10,15-16H2,1-3H3,(H,27,28)","pKaH(dihydrochloride)",6.47,18,"C=0.01, as dihydrochloride +pK1, pK2 in 50% ethanol are also given","E3bg","Uncertain","H20",,,"acridine, 3-chloro-9-(7-diethylaminoheptylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","18?","50% ethanol" +"perrin2677","CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C25H34ClN3O/c1-4-29(5-2)16-10-8-6-7-9-15-27-25-21-13-11-19(26)17-24(21)28-23-14-12-20(30-3)18-22(23)25/h11-14,17-18H,4-10,15-16H2,1-3H3,(H,27,28)","pKaH1",10.41,30,"I=0.1(NaCl), ""mixed"" constant","E3bg","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(7-diethylaminoheptylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2677","CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C25H34ClN3O/c1-4-29(5-2)16-10-8-6-7-9-15-27-25-21-13-11-19(26)17-24(21)28-23-14-12-20(30-3)18-22(23)25/h11-14,17-18H,4-10,15-16H2,1-3H3,(H,27,28)","pKaH2",8.21,30,"I=0.1(NaCl), ""mixed"" constant","E3bg","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(7-diethylaminoheptylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2677","CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C25H34ClN3O/c1-4-29(5-2)16-10-8-6-7-9-15-27-25-21-13-11-19(26)17-24(21)28-23-14-12-20(30-3)18-22(23)25/h11-14,17-18H,4-10,15-16H2,1-3H3,(H,27,28)","pKaH2",8.23,30,"I=0.1(NaCl), ""mixed"" constant","O5","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(7-diethylaminoheptylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2678","CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C24H32ClN3O/c1-4-28(5-2)15-9-7-6-8-14-26-24-20-12-10-18(25)16-23(20)27-22-13-11-19(29-3)17-21(22)24/h10-13,16-17H,4-9,14-15H2,1-3H3,(H,26,27)","pKaH(dihydrochloride)",8.26,18,"C=0.01, as dihydrochloride +pK1, pK2 in 50% ethanol are also given","E3bg","Uncertain","H20",,,"acridine, 3-chloro-9-(6-diethylaminohexylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","18?","50% ethanol" +"perrin2678","CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C24H32ClN3O/c1-4-28(5-2)15-9-7-6-8-14-26-24-20-12-10-18(25)16-23(20)27-22-13-11-19(29-3)17-21(22)24/h10-13,16-17H,4-9,14-15H2,1-3H3,(H,26,27)","pKaH1",10.35,30,"I=0.1(NaCl), ""mixed"" constant","E3bg","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(6-diethylaminohexylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2678","CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C24H32ClN3O/c1-4-28(5-2)15-9-7-6-8-14-26-24-20-12-10-18(25)16-23(20)27-22-13-11-19(29-3)17-21(22)24/h10-13,16-17H,4-9,14-15H2,1-3H3,(H,26,27)","pKaH2",8.17,30,"I=0.1(NaCl), ""mixed"" constant","E3bg","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(6-diethylaminohexylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2678","CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C24H32ClN3O/c1-4-28(5-2)15-9-7-6-8-14-26-24-20-12-10-18(25)16-23(20)27-22-13-11-19(29-3)17-21(22)24/h10-13,16-17H,4-9,14-15H2,1-3H3,(H,26,27)","pKaH2",8.19,30,"I=0.1(NaCl), ""mixed"" constant","O5","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(6-diethylaminohexylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2679","CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)","pKaH(dihydrochloride)",7.77,18,"C=0.01, as dihydrochloride +pK1, pK2 in 50% ethanol are also given","E3bg","Uncertain","H20",," Other measurements: C30","acridine, 3-chloro-9-(4-diethylamino-1-methyl)butylamino-7-methoxy-","['manual_no_smiles']",1,,"perrin",,"AH","18?","50% ethanol" +"perrin2679","CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)","pKaH1",10.18,30,"I=0.1(NaCl), ""mixed"" constant","E3bg","Uncertain","I7","By extrapolation from aqueous ethanol solutions"," Other measurements: C30","acridine, 3-chloro-9-(4-diethylamino-1-methyl)butylamino-7-methoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2679","CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)","pKaH2",7.69,30,"I=0.1(NaCl), ""mixed"" constant","E3bg","Uncertain","I7","By extrapolation from aqueous ethanol solutions"," Other measurements: C30","acridine, 3-chloro-9-(4-diethylamino-1-methyl)butylamino-7-methoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2679","CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)","pKaH2",7.73,30,"I=0.1(NaCl), ""mixed"" constant","O5","Uncertain","I7","By extrapolation from aqueous ethanol solutions"," Other measurements: C30","acridine, 3-chloro-9-(4-diethylamino-1-methyl)butylamino-7-methoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2679","CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)","pKaH3",-6.49,30,"In aq. H2SO4 solutions +pH scale of Michaelis and Granick (ref. M42)","O6","Uncertain","I8",," Other measurements: C30","acridine, 3-chloro-9-(4-diethylamino-1-methyl)butylamino-7-methoxy-","['manual_no_smiles']",1,,"perrin",,"AH",,"H2SO4" +"perrin2680","CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C21H26ClN3O/c1-5-25(6-2)13-14(3)23-21-17-9-7-15(22)11-20(17)24-19-10-8-16(26-4)12-18(19)21/h7-12,14H,5-6,13H2,1-4H3,(H,23,24)","pKaH(dihydrochloride)",6.93,18,"C=0.01, as dihydrochloride +pK1, pK2 in 50% ethanol are also given","E3bg","Uncertain","H20",,,"acridine, 3-chloro-9-(2-diethylamino-1-methyl)ethylamino-7-methoxy-","['manual_no_smiles']",1,,"perrin",,"AH","18?","50% ethanol" +"perrin2680","CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C21H26ClN3O/c1-5-25(6-2)13-14(3)23-21-17-9-7-15(22)11-20(17)24-19-10-8-16(26-4)12-18(19)21/h7-12,14H,5-6,13H2,1-4H3,(H,23,24)","pKaH1",9.65,30,"I=0.1(NaCl), ""mixed"" constant","E3bg","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(2-diethylamino-1-methyl)ethylamino-7-methoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2680","CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C21H26ClN3O/c1-5-25(6-2)13-14(3)23-21-17-9-7-15(22)11-20(17)24-19-10-8-16(26-4)12-18(19)21/h7-12,14H,5-6,13H2,1-4H3,(H,23,24)","pKaH2",7.06,30,"I=0.1(NaCl), ""mixed"" constant","E3bg","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(2-diethylamino-1-methyl)ethylamino-7-methoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2680","CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C21H26ClN3O/c1-5-25(6-2)13-14(3)23-21-17-9-7-15(22)11-20(17)24-19-10-8-16(26-4)12-18(19)21/h7-12,14H,5-6,13H2,1-4H3,(H,23,24)","pKaH2",7.1,30,"I=0.1(NaCl), ""mixed"" constant","O5","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(2-diethylamino-1-methyl)ethylamino-7-methoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2680","CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C21H26ClN3O/c1-5-25(6-2)13-14(3)23-21-17-9-7-15(22)11-20(17)24-19-10-8-16(26-4)12-18(19)21/h7-12,14H,5-6,13H2,1-4H3,(H,23,24)","pKaH3",-9.2,30,"In aq. H2SO4 solutions +pH scale of Michaelis and Granick (ref. M42)","O6","Very uncertain","I8",,,"acridine, 3-chloro-9-(2-diethylamino-1-methyl)ethylamino-7-methoxy-","['manual_no_smiles']",1,,"perrin",,"AH",,"H2SO4" +"perrin2681","CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C27H38ClN3O/c1-5-31(6-2)17-11-9-7-8-10-12-20(3)29-27-23-15-13-21(28)18-26(23)30-25-16-14-22(32-4)19-24(25)27/h13-16,18-20H,5-12,17H2,1-4H3,(H,29,30)","pKaH1",10.4,30,"I=0.1(NaCl), ""mixed"" constant","E3bg","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(8-diethylamino-1-methyl)octylamino-7-methoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2681","CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C27H38ClN3O/c1-5-31(6-2)17-11-9-7-8-10-12-20(3)29-27-23-15-13-21(28)18-26(23)30-25-16-14-22(32-4)19-24(25)27/h13-16,18-20H,5-12,17H2,1-4H3,(H,29,30)","pKaH2",7.98,30,"I=0.1(NaCl), ""mixed"" constant","E3bg","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(8-diethylamino-1-methyl)octylamino-7-methoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2681","CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C27H38ClN3O/c1-5-31(6-2)17-11-9-7-8-10-12-20(3)29-27-23-15-13-21(28)18-26(23)30-25-16-14-22(32-4)19-24(25)27/h13-16,18-20H,5-12,17H2,1-4H3,(H,29,30)","pKaH2",8.03,30,"I=0.1(NaCl), ""mixed"" constant","O5","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(8-diethylamino-1-methyl)octylamino-7-methoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2681","CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C27H38ClN3O/c1-5-31(6-2)17-11-9-7-8-10-12-20(3)29-27-23-15-13-21(28)18-26(23)30-25-16-14-22(32-4)19-24(25)27/h13-16,18-20H,5-12,17H2,1-4H3,(H,29,30)","pKaH3",-5.95,30,"In aq. H2SO4 solutions +pH scale of Michaelis and Granick (ref. M42)","O6","Uncertain","I8",,,"acridine, 3-chloro-9-(8-diethylamino-1-methyl)octylamino-7-methoxy-","['manual_no_smiles']",1,,"perrin",,"AH",,"H2SO4" +"perrin2682","CCN(CC)CCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C24H32ClN3O/c1-5-28(6-2)14-8-7-9-17(3)26-24-20-12-10-18(25)15-23(20)27-22-13-11-19(29-4)16-21(22)24/h10-13,15-17H,5-9,14H2,1-4H3,(H,26,27)","pKaH(dihydrochloride)",7.98,18,"C=0.01, as dihydrochloride +pK1, pK2 in 50% ethanol are also given","E3bg","Uncertain","H20",,,"acridine, 3-chloro-9-(5-diethylamino-1-methyl)pentylamino-7-methoxy-","['manual_no_smiles']",1,,"perrin",,"AH","18?","50% ethanol" +"perrin2683","CCN(CC)CCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C22H28ClN3O/c1-5-26(6-2)12-11-15(3)24-22-18-9-7-16(23)13-21(18)25-20-10-8-17(27-4)14-19(20)22/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,24,25)","pKaH(dihydrochloride)",7.44,18,"C=0.01, as dihydrochloride +pK1, pK2 in 50% ethanol are also given","E3bg","Uncertain","H20",,,"acridine, 3-chloro-9-(3-diethylamino-1-methyl)propylamino-7-methoxy-","['manual_no_smiles']",1,,"perrin",,"AH","18?","50% ethanol" +"perrin2684","CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C26H36ClN3O/c1-4-30(5-2)17-11-9-7-6-8-10-16-28-26-22-14-12-20(27)18-25(22)29-24-15-13-21(31-3)19-23(24)26/h12-15,18-19H,4-11,16-17H2,1-3H3,(H,28,29)","pKaH1",10.45,30,"I=0.1(NaCl), ""mixed"" constant","E3bg","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(8-diethylamino)octylamino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2684","CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C26H36ClN3O/c1-4-30(5-2)17-11-9-7-6-8-10-16-28-26-22-14-12-20(27)18-25(22)29-24-15-13-21(31-3)19-23(24)26/h12-15,18-19H,4-11,16-17H2,1-3H3,(H,28,29)","pKaH2",8.26,30,"I=0.1(NaCl), ""mixed"" constant","E3bg","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(8-diethylamino)octylamino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2684","CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C26H36ClN3O/c1-4-30(5-2)17-11-9-7-6-8-10-16-28-26-22-14-12-20(27)18-25(22)29-24-15-13-21(31-3)19-23(24)26/h12-15,18-19H,4-11,16-17H2,1-3H3,(H,28,29)","pKaH2",8.29,30,"I=0.1(NaCl), ""mixed"" constant","O5","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(8-diethylamino)octylamino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2685","CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C23H30ClN3O/c1-4-27(5-2)14-8-6-7-13-25-23-19-11-9-17(24)15-22(19)26-21-12-10-18(28-3)16-20(21)23/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,25,26)","pKaH(dihydrochloride)",8.24,18,"C=0.01, as dihydrochloride +pK1, pK2 in 50% ethanol are also given","E3bg","Uncertain","H20",,,"acridine, 3-chloro-9-(5-diethylaminopentylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","18?","50% ethanol" +"perrin2685","CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C23H30ClN3O/c1-4-27(5-2)14-8-6-7-13-25-23-19-11-9-17(24)15-22(19)26-21-12-10-18(28-3)16-20(21)23/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,25,26)","pKaH1",10.29,30,"I=0.1(NaCl), ""mixed"" constant","E3bg","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(5-diethylaminopentylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2685","CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C23H30ClN3O/c1-4-27(5-2)14-8-6-7-13-25-23-19-11-9-17(24)15-22(19)26-21-12-10-18(28-3)16-20(21)23/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,25,26)","pKaH2",8.06,30,"I=0.1(NaCl), ""mixed"" constant","E3bg","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(5-diethylaminopentylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2685","CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C23H30ClN3O/c1-4-27(5-2)14-8-6-7-13-25-23-19-11-9-17(24)15-22(19)26-21-12-10-18(28-3)16-20(21)23/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,25,26)","pKaH2",8.09,30,"I=0.1(NaCl), ""mixed"" constant","O5","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(5-diethylaminopentylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2686","CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C21H26ClN3O/c1-4-25(5-2)12-6-11-23-21-17-9-7-15(22)13-20(17)24-19-10-8-16(26-3)14-18(19)21/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,23,24)","pKaH(dihydrochloride)",7.83,18,"C=0.01, as dihydrochloride +pK1, pK2 in 50% ethanol are also given","E3bg","Uncertain","H20",,,"acridine, 3-chloro-9-(3-diethylamino)propylamino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH","18?","50% ethanol" +"perrin2686","CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C21H26ClN3O/c1-4-25(5-2)12-6-11-23-21-17-9-7-15(22)13-20(17)24-19-10-8-16(26-3)14-18(19)21/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,23,24)","pKaH1",10,30,"I=0.1(NaCl), ""mixed"" constant","E3bg","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(3-diethylamino)propylamino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2686","CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C21H26ClN3O/c1-4-25(5-2)12-6-11-23-21-17-9-7-15(22)13-20(17)24-19-10-8-16(26-3)14-18(19)21/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,23,24)","pKaH2",7.78,30,"I=0.1(NaCl), ""mixed"" constant","E3bg","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(3-diethylamino)propylamino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2686","CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C21H26ClN3O/c1-4-25(5-2)12-6-11-23-21-17-9-7-15(22)13-20(17)24-19-10-8-16(26-3)14-18(19)21/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,23,24)","pKaH2",7.79,30,"I=0.1(NaCl), ""mixed"" constant","O5","Uncertain","I7","By extrapolation from aqueous ethanol solutions",,"acridine, 3-chloro-9-(3-diethylamino)propylamino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2687","Nc1ccc2nc3ccc(N)cc3cc2c1","InChI=1S/C13H11N3/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)16-12/h1-7H,14-15H2","pKaH1",6.14,20,"C=10-4, in 0.01M buffers","O5","Approximate","A38",,,"acridine, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2688","Nc1ccc2cc3ccc(N)cc3nc2c1","InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2","pKaH1",9.65,20,"C=10-5","O5","Uncertain","A13",,,"acridine, 3,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2689","Nc1ccc2nc3cc(N)ccc3cc2c1","InChI=1S/C13H11N3/c14-10-3-4-12-9(6-10)5-8-1-2-11(15)7-13(8)16-12/h1-7H,14-15H2","pKaH1",8.11,20,"C=3x10-5","O5","Uncertain","A13",,,"acridine, 3,7-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2690","Nc1ccc2c(N)c3ccccc3nc2c1","InChI=1S/C13H11N3/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h1-7H,14H2,(H2,15,16)","pKaH1",11.46,20,"C=0.006","E3bg","Approximate","A38",,,"acridine, 3,9-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2691","CCN(CC)CCCNc1c2ccccc2nc2ccccc12","InChI=1S/C20H25N3/c1-3-23(4-2)15-9-14-21-20-16-10-5-7-12-18(16)22-19-13-8-6-11-17(19)20/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,21,22)","pKaH1",8.78,18,"C=0.01, as dihydrochloride +pk1, pk2 in 50% ethanol are also given","E3bg","Uncertain","H20",,,"acridine, 9-(3-diethylaminopropylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","18?","50% ethanol" +"perrin2692","CN1c2ccccc2C(O)(c2ccccc2)c2ccccc21","InChI=1S/C20H17NO/c1-21-18-13-7-5-11-16(18)20(22,15-9-3-2-4-10-15)17-12-6-8-14-19(17)21/h2-14,22H,1H3","pKaH1",9.58,,,,,"G17",,,"acridine, 9,10-dihydro-9-hydroxy-10-methyl-9-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2693","Oc1cccc2nc3ccccc3cc12","InChI=1S/C13H9NO/c15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-8,15H","pKaH1",5.52,15,"Extrapolated from results in aqueous methanol","O5","Uncertain","P18",,,"acridine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aqueous methanol" +"perrin2693","Oc1cccc2nc3ccccc3cc12","InChI=1S/C13H9NO/c15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-8,15H","pKa1",8.31,15,"Extrapolated from results in aqueous methanol","O5","Uncertain","P18",,,"acridine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"aqueous methanol" +"perrin2693","Oc1cccc2nc3ccccc3cc12","InChI=1S/C13H9NO/c15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-8,15H","pKaH1",5.35,25,"Extrapolated from results in aqueous methanol","O5","Uncertain","P18",,,"acridine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aqueous methanol" +"perrin2693","Oc1cccc2nc3ccccc3cc12","InChI=1S/C13H9NO/c15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-8,15H","pKaH1",5.17,35,"Extrapolated from results in aqueous methanol","O5","Uncertain","P18",,,"acridine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aqueous methanol" +"perrin2693","Oc1cccc2nc3ccccc3cc12","InChI=1S/C13H9NO/c15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-8,15H","pKaH1",5.04,45,"Extrapolated from results in aqueous methanol","O5","Uncertain","P18",,,"acridine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aqueous methanol" +"perrin2694","Oc1ccc2nc3ccccc3cc2c1","InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H","pKaH1",5.48,20,"C=2x10-5, buffer concn. 0.01M","O5","Approximate","A50",,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2694","Oc1ccc2nc3ccccc3cc2c1","InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H","pKa1",8.85,20,"C=2x10-5, buffer concn. 0.01M","O5","Approximate","A50",,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2694","Oc1ccc2nc3ccccc3cc2c1","InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H","pKaH1",5.42,15,"Extrapolated from results in aqueous methanol","O5","Uncertain","P18",,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aqueous methanol" +"perrin2694","Oc1ccc2nc3ccccc3cc2c1","InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H","pKa1",8.65,15,"Extrapolated from results in aqueous methanol","O5","Uncertain","P18",,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"aqueous methanol" +"perrin2694","Oc1ccc2nc3ccccc3cc2c1","InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H","pKaH1",5.22,25,"Extrapolated from results in aqueous methanol","O5","Uncertain","P18",,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aqueous methanol" +"perrin2694","Oc1ccc2nc3ccccc3cc2c1","InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H","pKaH1",5.07,35,"Extrapolated from results in aqueous methanol","O5","Uncertain","P18",,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aqueous methanol" +"perrin2694","Oc1ccc2nc3ccccc3cc2c1","InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H","pKaH1",4.87,45,"Extrapolated from results in aqueous methanol","O5","Uncertain","P18",,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aqueous methanol" +"perrin2695","Oc1ccc2cc3ccccc3nc2c1","InChI=1S/C13H9NO/c15-11-6-5-10-7-9-3-1-2-4-12(9)14-13(10)8-11/h1-8,15H","pKaH1",5.1,15,"Extrapolated from results in aqueous methanol","O5","Uncertain","P18",,,"acridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aqueous methanol" +"perrin2695","Oc1ccc2cc3ccccc3nc2c1","InChI=1S/C13H9NO/c15-11-6-5-10-7-9-3-1-2-4-12(9)14-13(10)8-11/h1-8,15H","pKa1",9.52,15,"Extrapolated from results in aqueous methanol","O5","Uncertain","P18",,,"acridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"aqueous methanol" +"perrin2695","Oc1ccc2cc3ccccc3nc2c1","InChI=1S/C13H9NO/c15-11-6-5-10-7-9-3-1-2-4-12(9)14-13(10)8-11/h1-8,15H","pKaH1",4.9,30,"Extrapolated from results in aqueous methanol","O5","Uncertain","P18",,,"acridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aqueous methanol" +"perrin2695","Oc1ccc2cc3ccccc3nc2c1","InChI=1S/C13H9NO/c15-11-6-5-10-7-9-3-1-2-4-12(9)14-13(10)8-11/h1-8,15H","pKaH1",4.74,45,"Extrapolated from results in aqueous methanol","O5","Uncertain","P18",,,"acridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aqueous methanol" +"perrin2696","Oc1cccc2cc3ccccc3nc12","InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H","pKaH1",5.28,15,"Extrapolated from results in aqueous methanol","O5","Uncertain","P18",,,"acridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aqueous methanol" +"perrin2696","Oc1cccc2cc3ccccc3nc12","InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H","pKa1",9.75,15,"Extrapolated from results in aqueous methanol","O5","Uncertain","P18",,,"acridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"aqueous methanol" +"perrin2696","Oc1cccc2cc3ccccc3nc12","InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H","pKaH1",5.07,25,"Extrapolated from results in aqueous methanol","O5","Uncertain","P18",,,"acridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aqueous methanol" +"perrin2696","Oc1cccc2cc3ccccc3nc12","InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H","pKaH1",4.9,35,"Extrapolated from results in aqueous methanol","O5","Uncertain","P18",,,"acridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aqueous methanol" +"perrin2696","Oc1cccc2cc3ccccc3nc12","InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H","pKaH1",4.74,45,"Extrapolated from results in aqueous methanol","O5","Uncertain","P18",,,"acridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aqueous methanol" +"perrin2697","Oc1c2ccccc2nc2ccccc12","InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)","pKaH1",-0.32,20,"C=2x10-5, in aq. H2SO4 solutions","O6","Uncertain","A50",,,"acridine, 9-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2698","COc1c2ccccc2nc2ccccc12","InChI=1S/C14H11NO/c1-16-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14/h2-9H,1H3","pKaH1","~7",20,"Hydrolyses rapidly","E3bg","Uncertain","A50",,,"acridine, 9-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2699","COC(=O)c1c2ccccc2nc2ccccc12","InChI=1S/C15H11NO2/c1-18-15(17)14-10-6-2-4-8-12(10)16-13-9-5-3-7-11(13)14/h2-9H,1H3","pKaH1",3.41,20,"C=7x10-5, in 0.01M buffers","O5","Approximate","A38",,,"acridine, 9-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2700","O=S(=O)(O)c1ccc2nc3ccccc3cc2c1","InChI=1S/C13H9NO3S/c15-18(16,17)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8H,(H,15,16,17)","pKa1",4.78,20,"C=1.7x10-3, in 0.01M buffers","O5","Approximate","A38",,,"acridine, 2-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2700","O=S(=O)(O)c1ccc2nc3ccccc3cc2c1","InChI=1S/C13H9NO3S/c15-18(16,17)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8H,(H,15,16,17)","pKaH1(50% ethanol)",2.5,20,"in 50% ethanol","E3bg","Uncertain","A38",,,"acridine, 2-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"50% ethanol" +"perrin2700","O=S(=O)(O)c1ccc2nc3ccccc3cc2c1","InChI=1S/C13H9NO3S/c15-18(16,17)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8H,(H,15,16,17)","pKa1(50% ethanol)",3.96,20,"in 50% ethanol","E3bg","Uncertain","A38",,,"acridine, 2-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"50% ethanol" +"perrin2701","C[n+]1c2ccccc2cc2c(N)cccc21.[OH-]","InChI=1S/C14H12N2.H2O/c1-16-13-7-3-2-5-10(13)9-11-12(15)6-4-8-14(11)16;/h2-9,15H,1H3;1H2","pKaH1",10,20,"A pseudo-base is formed","E3bg","Uncertain","A37",,,"1-Amino-10-methylacridinium hydroxide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2702","C[n+]1c2ccccc2cc2cc(N)ccc21.[OH-]","InChI=1S/C14H13N2.H2O/c1-16-13-5-3-2-4-10(13)8-11-9-12(15)6-7-14(11)16;/h2-9H,15H2,1H3;1H2/q+1;/p-1","pKaH1",9.8,20,"A pseudo-hase is formed","E3bg","Uncertain","A37",,,"2-Amino-10-methylacridinium hydroxide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2703","C[n+]1c2ccccc2cc2ccc(N)cc21.[Br-]","InChI=1S/C14H12N2.BrH/c1-16-13-5-3-2-4-10(13)8-11-6-7-12(15)9-14(11)16;/h2-9,15H,1H3;1H","pKaH1",11.85,25,"C=2x10-5, fluorescence measurements","O5","Uncertain","G27",,,"3-Amino-10-methylacridinium bromide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2704","C[n+]1c2ccccc2c(N)c2ccccc21.[Br-]","InChI=1S/C14H12N2.BrH/c1-16-12-8-4-2-6-10(12)14(15)11-7-3-5-9-13(11)16;/h2-9,15H,1H3;1H","pKaH1",11.01,25,"C=2x10-5, fluorescence measurements","O5","Uncertain","G27",,,"9-Amino-10-methylacridinium bromide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2705","C[n+]1c2ccccc2c(N)c2ccccc21.[OH-]","InChI=1S/C14H12N2.H2O/c1-16-12-8-4-2-6-10(12)14(15)11-7-3-5-9-13(11)16;/h2-9,15H,1H3;1H2","pKaH1",10.1,20,"A pseudo-base is formed","E3bg","Uncertain","A37",,,"9-Amino-10-methylacridinium hydroxide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2706","C[n+]1c2ccccc2cc2ccccc21.[Br-]","InChI=1S/C14H12N.BrH/c1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;/h2-10H,1H3;1H/q+1;/p-1","pKaH1",9.75,25,"C=3x10-5, fluorescence measurements","O5","Uncertain","G27",,,"10-Methylacridinium bromide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2707","c1ccc2c(c1)ccc1ncccc12","InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H","pKaH1",5.11,20,"C=10-4","O5","Approximate","A39",," For pKs of some substituted benzo[f]quinolines in 50% ethanol see ref. A39","Benzo[f]quinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2707","c1ccc2c(c1)ccc1ncccc12","InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H","pKaH1",4.8,20,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",," For pKs of some substituted benzo[f]quinolines in 50% ethanol see ref. A39","Benzo[f]quinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2707","c1ccc2c(c1)ccc1ncccc12","InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H","pKaH1",4.7,30,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",," For pKs of some substituted benzo[f]quinolines in 50% ethanol see ref. A39","Benzo[f]quinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2707","c1ccc2c(c1)ccc1ncccc12","InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H","pKaH1",4.55,40,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",," For pKs of some substituted benzo[f]quinolines in 50% ethanol see ref. A39","Benzo[f]quinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2707","c1ccc2c(c1)ccc1ncccc12","InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H","pKaH1",4.5,50,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",," For pKs of some substituted benzo[f]quinolines in 50% ethanol see ref. A39","Benzo[f]quinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2708","Nc1cccc2c1ccc1ncccc12","InChI=1S/C13H10N2/c14-12-5-1-3-9-10(12)6-7-13-11(9)4-2-8-15-13/h1-8H,14H2","pKaH1",5.16,20,,"O5","Approximate","A39",,,"benzo[f]quinoline, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2709","Nc1cccc2ccc3ncccc3c12","InChI=1S/C13H10N2/c14-11-5-1-3-9-6-7-12-10(13(9)11)4-2-8-15-12/h1-8H,14H2","pKaH1",4.99,20,"C=10-4","O5","Approximate","A39",,,"benzo[f]quinoline, 10-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2710","Cc1cc(N)nc2ccc3ccccc3c12","InChI=1S/C14H12N2/c1-9-8-13(15)16-12-7-6-10-4-2-3-5-11(10)14(9)12/h2-8H,1H3,(H2,15,16)","pKaH1",7.1,20,"C=10-5","O5","Approximate","A39",,,"benzo[f]quinoline, 3-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2711","c1ccc2cc3ncccc3cc2c1","InChI=1S/C13H9N/c1-2-5-11-9-13-12(6-3-7-14-13)8-10(11)4-1/h1-9H","pKaH1",5.01,20,"C=10-4","O5","Approximate","A39",," For pKs of some substituted benzo[g]quinolines in 50% ethanol see ref. A39","Benzo[g]quinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2712","Nc1cnc2cc3ccccc3cc2c1","InChI=1S/C13H10N2/c14-12-6-11-5-9-3-1-2-4-10(9)7-13(11)15-8-12/h1-8H,14H2","pKaH1",4.74,20,"C=10-4","O5","Approximate","A39",,,"benzo[g]quinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2713","c1ccc2c(c1)ccc1cccnc12","InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H","pKaH1",4.21,20,"C=10-4","O5","Approximate","A39",,,"Benzo[h]quinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2713","c1ccc2c(c1)ccc1cccnc12","InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H","pKaH1",3.95,20,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"Benzo[h]quinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2713","c1ccc2c(c1)ccc1cccnc12","InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H","pKaH1",3.8,30,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"Benzo[h]quinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2713","c1ccc2c(c1)ccc1cccnc12","InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H","pKaH1",3.65,40,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"Benzo[h]quinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2713","c1ccc2c(c1)ccc1cccnc12","InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H","pKaH1",3.53,50,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"Benzo[h]quinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2714","Cc1cc(N)nc2c1ccc1ccccc12","InChI=1S/C14H12N2/c1-9-8-13(15)16-14-11(9)7-6-10-4-2-3-5-12(10)14/h2-8H,1H3,(H2,15,16)","pKaH1",6.7,20,"C=5x10-5","O5","Approximate","A39",," For pKs of some substituted benzo[h]quinolines in 50% ethanol see ref. A39","benzo[h]quinoline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2715","c1ccc2c(c1)C1CCN2CC1","InChI=1S/C11H13N/c1-2-4-11-10(3-1)9-5-7-12(11)8-6-9/h1-4,9H,5-8H2","pKaH1",7.76,25,"C~0.007","E3dg","Approximate","W20",,,"Benzoquinuclidine","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH",, +"perrin2717","COc1cccc2c1NC1CCCCC21","InChI=1S/C13H17NO/c1-15-12-8-4-6-10-9-5-2-3-7-11(9)14-13(10)12/h4,6,8-9,11,14H,2-3,5,7H2,1H3","pKaH1",5.43,25,,"O","Uncertain","E35",,,"carbazole, 1,2,3,4,4a,9a-hexahydro-8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2720","CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12","InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3","pKaH1",8.66,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"1H-Indeno[2,1-c]pyridine, 2,3,4,4a-9,9a-hexahydro-2-methyl-9-phenyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2721","CN1CCC2C(=C(c3ccccc3)c3ccccc32)C1","InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3","pKaH1",7.71,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"1H-Indeno[2,1-c]pyridine, 2,3,4,4a-hexahydro-2-methyl-9-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2722","CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12","InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3","pKaH1",8.98,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"1H-Indeno[2,1-c]pyridine, 2,3,4,9-tetrahydro-2-methyl-9-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2722","CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12","InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3","pKaH1",8.29,20,"C between 0.002 and 0.01, as tartrate","E3bg","Uncertain","L54",,,"1H-Indeno[2,1-c]pyridine, 2,3,4,9-tetrahydro-2-methyl-9-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2723","c1ccc2c(c1)cnc1ccccc12","InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H","pKaH1",4.61,20,"C=10-4; buffer conc. 0.01M","O5","Approximate","A50",,,"Phenanthridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2723","c1ccc2c(c1)cnc1ccccc12","InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H","pKaH1",4.48,20,"C=10-4; buffer conc. 0.01M","O5","Approximate","O7",,,"Phenanthridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2724","Nc1nc2ccccc2c2ccccc12","InChI=1S/C13H10N2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1-8H,(H2,14,15)","pKaH1",7.27,20,"C=8x10-5","O5","Approximate","A39",,,"phenanthridine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2725","Nc1ccc2cnc3ccccc3c2c1","InChI=1S/C13H10N2/c14-10-6-5-9-8-15-13-4-2-1-3-11(13)12(9)7-10/h1-8H,14H2","pKaH1",6.84,20,,"O5","Approximate","O7",," For pKs of aminophenanthridines in 50% ethanol, see refs. A39 and A58","phenanthridine, 9-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2726","Oc1ccc2c(c1)ncc1ccccc12","InChI=1S/C13H9NO/c15-10-5-6-12-11-4-2-1-3-9(11)8-14-13(12)7-10/h1-8,15H","pKaH1",4.78,20,"C=5x10-5; buffer conc. 0.01M","O5","Approximate","A50",,,"phenanthridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2726","Oc1ccc2c(c1)ncc1ccccc12","InChI=1S/C13H9NO/c15-10-5-6-12-11-4-2-1-3-9(11)8-14-13(12)7-10/h1-8,15H","pKa1",8.83,20,"C=5x10-5; buffer conc. 0.01M","O5","Approximate","A50",,,"phenanthridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2727","Oc1nc2ccccc2c2ccccc12","InChI=1S/C13H9NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H,(H,14,15)","pKaH1","< -1.5",20,"C=10-5, in aq. H2SO4 solutions","O6","Uncertain","A50",,,"phenanthridine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2728","Oc1ccc2c(cnc3ccccc32)c1","InChI=1S/C13H9NO/c15-10-5-6-11-9(7-10)8-14-13-4-2-1-3-12(11)13/h1-8,15H","pKaH1",4.35,20,"C=5x10-4","O5","Approximate","M29",,,"phenanthridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2728","Oc1ccc2c(cnc3ccccc32)c1","InChI=1S/C13H9NO/c15-10-5-6-11-9(7-10)8-14-13-4-2-1-3-12(11)13/h1-8,15H","pKa1",8.72,20,"C=5x10-4","O5","Approximate","M29",,,"phenanthridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2729","Oc1ccc2cnc3ccccc3c2c1","InChI=1S/C13H9NO/c15-10-6-5-9-8-14-13-4-2-1-3-11(13)12(9)7-10/h1-8,15H","pKaH1",5.31,20,"C=5x10-5; buffer conc. 0.01M","O5","Approximate","A50",,,"phenanthridine, 9-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2729","Oc1ccc2cnc3ccccc3c2c1","InChI=1S/C13H9NO/c15-10-6-5-9-8-14-13-4-2-1-3-11(13)12(9)7-10/h1-8,15H","pKa1",8.47,20,"C=5x10-5; buffer conc. 0.01M","O5","Approximate","A50",,,"phenanthridine, 9-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2730","COc1nc2ccccc2c2ccccc12","InChI=1S/C14H11NO/c1-16-14-12-8-3-2-6-10(12)11-7-4-5-9-13(11)15-14/h2-9H,1H3","pKaH1",2.38,20,"C=2x10-5, in aq. H2SO4 solutions","O6","Uncertain","A50",,,"phenanthridine, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2731","Cc1c2ccccc2c2ccccc2[n+]1C.[Cl-]","InChI=1S/C15H14N.ClH/c1-11-12-7-3-4-8-13(12)14-9-5-6-10-15(14)16(11)2;/h3-10H,1-2H3;1H/q+1;/p-1","pKaH1",10.1,25,,"O5","Uncertain","M9",,,"5,6-Dimethylphenanthridinium chloride","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2732","C[n+]1cc2ccccc2c2ccccc21.[Cl-]","InChI=1S/C14H12N.ClH/c1-15-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)15;/h2-10H,1H3;1H/q+1;/p-1","pKaH1",10.4,25,,"O5","Uncertain","M9",,,"5-Methylphenanthridinium chloride","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2733","c1ccc2c(c1)nnc1ccccc12","InChI=1S/C12H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13-11/h1-8H","pKaH1",2.2,20,"C=2x10-4","O","Uncertain","G38",,,"Benzo[c]cinnoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2734","Nc1ccc2nnc3ccccc3c2c1","InChI=1S/C12H9N3/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-15-12/h1-7H,13H2","pKaH1",6.68,20,"C=2x10-4","O","Uncertain","G38",,,"benzo[c]cinnoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2735","C1CCc2c(nnc3c2CCCC3)C1","InChI=1S/C12H16N2/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13-11/h1-8H2","pKaH1",6.12,20,"C=0.002","E3d","Uncertain","L29",,,"benzo[c]cinnoline, 1,2,3,4,7,8,9,10-octahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2736","c1ccc2c(c1)cnc1ncccc12","InChI=1S/C12H8N2/c1-2-5-10-9(4-1)8-14-12-11(10)6-3-7-13-12/h1-8H","pKaH1",5.2,20,,"O5","Uncertain","O7",,,"6,7-Benzoquinazoline","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2737","c1ccc2c(c1)ccc1nc[nH]c12","InChI=1S/C11H8N2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h1-7H,(H,12,13)","pKaH1",5.27,20,"C=0.001","E3bg","Approximate","B113",," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole”","1H-Naphth[1,2-d]imidazole","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2737","c1ccc2c(c1)ccc1nc[nH]c12","InChI=1S/C11H8N2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h1-7H,(H,12,13)","pKa1",12.58,20,"C=5x10-5","O7","Uncertain","B113",," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole”","1H-Naphth[1,2-d]imidazole","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2738","O=C(O)CSc1nc2ccc3c(c2[nH]1)CCCC3","InChI=1S/C13H14N2O2S/c16-11(17)7-18-13-14-10-6-5-8-3-1-2-4-9(8)12(10)15-13/h5-6H,1-4,7H2,(H,14,15)(H,16,17)","pKaH1",5.09,20,,"O5","Approximate","B120",," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 2-carboxymethylthio-6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 2-carboxymethylthio-6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2738","O=C(O)CSc1nc2ccc3c(c2[nH]1)CCCC3","InChI=1S/C13H14N2O2S/c16-11(17)7-18-13-14-10-6-5-8-3-1-2-4-9(8)12(10)15-13/h5-6H,1-4,7H2,(H,14,15)(H,16,17)","pKa1",11.91,20,,"O5","Approximate","B120",," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 2-carboxymethylthio-6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 2-carboxymethylthio-6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2739","Clc1nc2ccc3c(c2[nH]1)CCCC3","InChI=1S/C11H11ClN2/c12-11-13-9-6-5-7-3-1-2-4-8(7)10(9)14-11/h5-6H,1-4H2,(H,13,14)","pKaH1",2.54,20,,"O5","Approximate","B120",," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 2-chloro-6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 2-chloro-6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2740","CN(C)c1nc2ccc3c(c2[nH]1)CCCC3","InChI=1S/C13H17N3/c1-16(2)13-14-11-8-7-9-5-3-4-6-10(9)12(11)15-13/h7-8H,3-6H2,1-2H3,(H,14,15)","pKaH1",7.54,20,,"O5","Approximate","B120",," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 2-dimethylamino-6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 2-dimethylamino-6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2741","c1nc2ccc3c(c2[nH]1)CCCC3","InChI=1S/C11H12N2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h5-7H,1-4H2,(H,12,13)","pKaH1",5.95,20,,"O5","Approximate","B120",," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2741","c1nc2ccc3c(c2[nH]1)CCCC3","InChI=1S/C11H12N2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h5-7H,1-4H2,(H,12,13)","pKa1",12.8,20,,"O5","Uncertain","B120",," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2742","CSC1(N(C)C)Nc2ccc3c(c2N1)CCCC3","InChI=1S/C14H21N3S/c1-17(2)14(18-3)15-12-9-8-10-6-4-5-7-11(10)13(12)16-14/h8-9,15-16H,4-7H2,1-3H3","pKaH1",4.7,20,,"O5","Uncertain","B120",," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 2-dimethylamino-6,7,8,9-tetrahydro-2-methylthio-”","1H-Naphth[1,2-d]imidazole, 2-dimethylamino-6,7,8,9-tetrahydro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2743","c1ccc2cc3[nH]cnc3cc2c1","InChI=1S/C11H8N2/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1/h1-7H,(H,12,13)","pKaH1",5.21,20,"C=0.01","E3bg","Approximate","B113",,,"1H-Naphth[2,3-d]imidazole","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2743","c1ccc2cc3[nH]cnc3cc2c1","InChI=1S/C11H8N2/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1/h1-7H,(H,12,13)","pKa1",12.56,20,"C=5x10-5","O7","Approximate","B113",,,"1H-Naphth[2,3-d]imidazole","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin2744","Nc1nc2cc3ccccc3cc2[nH]1","InChI=1S/C11H9N3/c12-11-13-9-5-7-3-1-2-4-8(7)6-10(9)14-11/h1-6H,(H3,12,13,14)","pKaH2","<1",20,"C=0.001","O6","Very uncertain","B113",,,"1H-Naphth[2,3-d]imidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2744","Nc1nc2cc3ccccc3cc2[nH]1","InChI=1S/C11H9N3/c12-11-13-9-5-7-3-1-2-4-8(7)6-10(9)14-11/h1-6H,(H3,12,13,14)","pKa1",12.8,20,"C=0.001","O7","Uncertain","B113",,,"1H-Naphth[2,3-d]imidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2744","Nc1nc2cc3ccccc3cc2[nH]1","InChI=1S/C11H9N3/c12-11-13-9-5-7-3-1-2-4-8(7)6-10(9)14-11/h1-6H,(H3,12,13,14)","pKaH1",6.99,20,"C=0.001","O7","Approximate","B113",,,"1H-Naphth[2,3-d]imidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2745","Nc1nc2cc3c(cc2[nH]1)CCCC3","InChI=1S/C11H13N3/c12-11-13-9-5-7-3-1-2-4-8(7)6-10(9)14-11/h5-6H,1-4H2,(H3,12,13,14)","pKaH1",7.64,20,"C=1.3x10-5","O5","Approximate","B119",,,"1H-Naphth[2,3-d]imidazole, 2-amino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2746","O=C(O)CSc1nc2cc3ccccc3cc2[nH]1","InChI=1S/C13H10N2O2S/c16-12(17)7-18-13-14-10-5-8-3-1-2-4-9(8)6-11(10)15-13/h1-6H,7H2,(H,14,15)(H,16,17)","pKaH1",1.9,20,"C=1.3x10-5","O6","Uncertain","B113",,,"1H-Naphth[2,3-d]imidazole, 2-carboxymethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2746","O=C(O)CSc1nc2cc3ccccc3cc2[nH]1","InChI=1S/C13H10N2O2S/c16-12(17)7-18-13-14-10-5-8-3-1-2-4-9(8)6-11(10)15-13/h1-6H,7H2,(H,14,15)(H,16,17)","pKa1",4.72,20,"C=1.3x10-5","O5","Approximate","B113",,,"1H-Naphth[2,3-d]imidazole, 2-carboxymethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2747","Clc1nc2cc3c(cc2[nH]1)CCCC3","InChI=1S/C11H11ClN2/c12-11-13-9-5-7-3-1-2-4-8(7)6-10(9)14-11/h5-6H,1-4H2,(H,13,14)","pKaH1",2.64,20,"C=1.3x10-5","O5","Approximate","B119",,,"1H-Naphth[2,3-d]imidazole, 2-chloro-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2748","CN(C)c1nc2cc3c(cc2[nH]1)CCCC3","InChI=1S/C13H17N3/c1-16(2)13-14-11-7-9-5-3-4-6-10(9)8-12(11)15-13/h7-8H,3-6H2,1-2H3,(H,14,15)","pKaH1",7.61,20,"C=1.3x10-5","O5","Approximate","B119",,,"1H-Naphth[2,3-d]imidazole, 2-dimethylamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2748","CN(C)c1nc2cc3c(cc2[nH]1)CCCC3","InChI=1S/C13H17N3/c1-16(2)13-14-11-7-9-5-3-4-6-10(9)8-12(11)15-13/h7-8H,3-6H2,1-2H3,(H,14,15)","pKaH3",">13",20,"C=1.3x10-5","O7","Very uncertain","B119",,,"1H-Naphth[2,3-d]imidazole, 2-dimethylamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2749","CCc1nc2cc3ccccc3cc2[nH]1","InChI=1S/C13H12N2/c1-2-13-14-11-7-9-5-3-4-6-10(9)8-12(11)15-13/h3-8H,2H2,1H3,(H,14,15)","pKaH1",6.13,20,"C=2.5x10-4","E3bg","Approximate","B113",,,"1H-Naphth[2,3-d]imidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2749","CCc1nc2cc3ccccc3cc2[nH]1","InChI=1S/C13H12N2/c1-2-13-14-11-7-9-5-3-4-6-10(9)8-12(11)15-13/h3-8H,2H2,1H3,(H,14,15)","pKa1",12.9,20,"C=2x10-4","O7","Uncertain","B113",,,"1H-Naphth[2,3-d]imidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2750","CCc1nc2cc3c(cc2[nH]1)CCCC3","InChI=1S/C13H16N2/c1-2-13-14-11-7-9-5-3-4-6-10(9)8-12(11)15-13/h7-8H,2-6H2,1H3,(H,14,15)","pKaH1",6.6,20,"C=2.5x10-5","O5","Approximate","B119",,,"1H-Naphth[2,3-d]imidazole, 2-ethyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2751","Oc1nc2cc3ccccc3cc2[nH]1","InChI=1S/C11H8N2O/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h1-6H,(H2,12,13,14)","pKaH1","<0",20,"C=1.3x10-5","O6","Very uncertain","B113",,,"1H-Naphth[2,3-d]imidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2751","Oc1nc2cc3ccccc3cc2[nH]1","InChI=1S/C11H8N2O/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h1-6H,(H2,12,13,14)","pKa1",11.66,20,"C=1.3x10-5","O5","Approximate","B113",,,"1H-Naphth[2,3-d]imidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2752","Cc1nc2cc3ccccc3cc2[nH]1","InChI=1S/C12H10N2/c1-8-13-11-6-9-4-2-3-5-10(9)7-12(11)14-8/h2-7H,1H3,(H,13,14)","pKaH1",6.1,20,"C=2.5x10-4","E3bg","Approximate","B113",,,"1H-Naphth[2,3-d]imidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2752","Cc1nc2cc3ccccc3cc2[nH]1","InChI=1S/C12H10N2/c1-8-13-11-6-9-4-2-3-5-10(9)7-12(11)14-8/h2-7H,1H3,(H,13,14)","pKa1",12.9,20,"C=5x10-5","O7","Uncertain","B113",,,"1H-Naphth[2,3-d]imidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin2753","c1nc2cc3c(cc2[nH]1)CCCC3","InChI=1S/C11H12N2/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1/h5-7H,1-4H2,(H,12,13)","pKaH1",5.96,20,"C=0.001","E3bg","Approximate","B119",,,"1H-Naphth[2,3-d]imidazole, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2753","c1nc2cc3c(cc2[nH]1)CCCC3","InChI=1S/C11H12N2/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1/h5-7H,1-4H2,(H,12,13)","pKa1",13.33,20,"C=2.5x10-5","O7","Uncertain","B119",,,"1H-Naphth[2,3-d]imidazole, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2754","CSc1nc2cc3c(cc2[nH]1)CCCC3","InChI=1S/C12H14N2S/c1-15-12-13-10-6-8-4-2-3-5-9(8)7-11(10)14-12/h6-7H,2-5H2,1H3,(H,13,14)","pKaH1",5,20,"C=6x10-6","O5","Uncertain","B119",,,"1H-Naphth[2,3-d]imidazole, 5,6,7,8-tetrahydro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2754","CSc1nc2cc3c(cc2[nH]1)CCCC3","InChI=1S/C12H14N2S/c1-15-12-13-10-6-8-4-2-3-5-9(8)7-11(10)14-12/h6-7H,2-5H2,1H3,(H,13,14)","pKa1",13,20,"C=6x10-6","O7","Uncertain","B119",,,"1H-Naphth[2,3-d]imidazole, 5,6,7,8-tetrahydro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2755","C1CCc2c(nnc3c2CCCC3)C1","InChI=1S/C12H16N2/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13-11/h1-8H2","pKaH1",6.03,16.5,"C=0.003","E3d","Uncertain","L29",,,"3,4-Pentamethylene-5,6,7,8-tetrahydrocinnoline","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2756","C1=Nc2cccc3cccc(c23)N1","InChI=1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7H,(H,12,13)","pKaH1",6.35,20,"C=10-4","O5","Approximate","E30",,,"Perimidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2757","c1ccc2c(c1)cnc1cccnc12","InChI=1S/C12H8N2/c1-2-5-10-9(4-1)8-14-11-6-3-7-13-12(10)11/h1-8H","pKaH1",4.1,20,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,5-Phenanthroline","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2757","c1ccc2c(c1)cnc1cccnc12","InChI=1S/C12H8N2/c1-2-5-10-9(4-1)8-14-11-6-3-7-13-12(10)11/h1-8H","pKaH2",0.75,20,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,5-Phenanthroline","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2757","c1ccc2c(c1)cnc1cccnc12","InChI=1S/C12H8N2/c1-2-5-10-9(4-1)8-14-11-6-3-7-13-12(10)11/h1-8H","pKaH1",4.05,30,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,5-Phenanthroline","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2757","c1ccc2c(c1)cnc1cccnc12","InChI=1S/C12H8N2/c1-2-5-10-9(4-1)8-14-11-6-3-7-13-12(10)11/h1-8H","pKaH1",4,40,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,5-Phenanthroline","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2757","c1ccc2c(c1)cnc1cccnc12","InChI=1S/C12H8N2/c1-2-5-10-9(4-1)8-14-11-6-3-7-13-12(10)11/h1-8H","pKaH1",3.95,50,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,5-Phenanthroline","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2758","c1cnc2c(c1)ccc1ncccc12","InChI=1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H","pKaH1","~4",20,"I=0.2(KCl), “mixed” constants","E3bg","Uncertain","K6i",,,"1,7-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","20+0.5", +"perrin2758","c1cnc2c(c1)ccc1ncccc12","InChI=1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H","pKaH2","~1",20,"I=0.2(KCl), “mixed” constants","E3bg","Uncertain","K6i",,,"1,7-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","20+0.5", +"perrin2759","Cc1cc(O)c2c(O)cc3c(C)nccc3c2n1","InChI=1S/C14H12N2O2/c1-7-5-11(17)13-12(18)6-10-8(2)15-4-3-9(10)14(13)16-7/h3-6,18H,1-2H3,(H,16,17)","pKaH1",7.75,20,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 4,5-dihydroxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2759","Cc1cc(O)c2c(O)cc3c(C)nccc3c2n1","InChI=1S/C14H12N2O2/c1-7-5-11(17)13-12(18)6-10-8(2)15-4-3-9(10)14(13)16-7/h3-6,18H,1-2H3,(H,16,17)","pKaH2",-3.8,20,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 4,5-dihydroxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2760","COc1cc(C)nc2c1c(OC)cc1c(C)nccc12","InChI=1S/C16H16N2O2/c1-9-7-13(19-3)15-14(20-4)8-12-10(2)17-6-5-11(12)16(15)18-9/h5-8H,1-4H3","pKaH1",7.75,20,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",," A pK of 12.3 at 20 deg. C is also reported","1,8-Phenanthroline, 4,5-dimethoxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2760","COc1cc(C)nc2c1c(OC)cc1c(C)nccc12","InChI=1S/C16H16N2O2/c1-9-7-13(19-3)15-14(20-4)8-12-10(2)17-6-5-11(12)16(15)18-9/h5-8H,1-4H3","pKaH2",-3.8,20,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",," A pK of 12.3 at 20 deg. C is also reported","1,8-Phenanthroline, 4,5-dimethoxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2760","COc1cc(C)nc2c1c(OC)cc1c(C)nccc12","InChI=1S/C16H16N2O2/c1-9-7-13(19-3)15-14(20-4)8-12-10(2)17-6-5-11(12)16(15)18-9/h5-8H,1-4H3","pKaH1",6.9,30,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",," A pK of 12.3 at 20 deg. C is also reported","1,8-Phenanthroline, 4,5-dimethoxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2760","COc1cc(C)nc2c1c(OC)cc1c(C)nccc12","InChI=1S/C16H16N2O2/c1-9-7-13(19-3)15-14(20-4)8-12-10(2)17-6-5-11(12)16(15)18-9/h5-8H,1-4H3","pKaH1",6.8,40,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",," A pK of 12.3 at 20 deg. C is also reported","1,8-Phenanthroline, 4,5-dimethoxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2760","COc1cc(C)nc2c1c(OC)cc1c(C)nccc12","InChI=1S/C16H16N2O2/c1-9-7-13(19-3)15-14(20-4)8-12-10(2)17-6-5-11(12)16(15)18-9/h5-8H,1-4H3","pKaH1",6.75,50,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",," A pK of 12.3 at 20 deg. C is also reported","1,8-Phenanthroline, 4,5-dimethoxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2761","Cc1ccc2ccc3c(C)nccc3c2n1","InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3","pKaH1",5.12,20,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2761","Cc1ccc2ccc3c(C)nccc3c2n1","InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3","pKaH2",2.36,20,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2761","Cc1ccc2ccc3c(C)nccc3c2n1","InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3","pKaH1",5,30,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2761","Cc1ccc2ccc3c(C)nccc3c2n1","InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3","pKaH2",2.15,30,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2761","Cc1ccc2ccc3c(C)nccc3c2n1","InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3","pKaH1",4.9,40,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2761","Cc1ccc2ccc3c(C)nccc3c2n1","InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3","pKaH2",2,40,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2761","Cc1ccc2ccc3c(C)nccc3c2n1","InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3","pKaH1",4.75,50,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2761","Cc1ccc2ccc3c(C)nccc3c2n1","InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3","pKaH2",1.85,50,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2762","Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12","InChI=1S/C18H20N2/c1-9-10(2)16-11(3)12(4)17-14(6)19-8-7-15(17)18(16)20-13(9)5/h7-8H,1-6H3","pKaH1",7.06,20,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 2,3,4,5,6,7-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2762","Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12","InChI=1S/C18H20N2/c1-9-10(2)16-11(3)12(4)17-14(6)19-8-7-15(17)18(16)20-13(9)5/h7-8H,1-6H3","pKaH1",6.9,30,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 2,3,4,5,6,7-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2762","Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12","InChI=1S/C18H20N2/c1-9-10(2)16-11(3)12(4)17-14(6)19-8-7-15(17)18(16)20-13(9)5/h7-8H,1-6H3","pKaH1",6.85,40,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 2,3,4,5,6,7-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2762","Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12","InChI=1S/C18H20N2/c1-9-10(2)16-11(3)12(4)17-14(6)19-8-7-15(17)18(16)20-13(9)5/h7-8H,1-6H3","pKaH1",6.7,50,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 2,3,4,5,6,7-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2763","Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1","InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3","pKaH1",5.15,20,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2763","Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1","InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3","pKaH2",3.2,20,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2763","Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1","InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3","pKaH1",5.05,30,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2763","Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1","InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3","pKaH2",3,30,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2763","Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1","InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3","pKaH1",4.95,40,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2763","Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1","InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3","pKaH2",2.85,40,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2763","Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1","InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3","pKaH1",4.85,50,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2763","Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1","InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3","pKaH2",2.75,50,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2764","c1cnc2c(c1)ccc1cccnc12","InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H","pKaH1",5.07,20,"I=0.1, concentration constant","E3dg","Approximate","H39",," Other measurement: D40","1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2764","c1cnc2c(c1)ccc1cccnc12","InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H","pKaH1",4.84,25,"C=0.005","E3dg","Approximate","S11",," Other measurement: D40","1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2764","c1cnc2c(c1)ccc1cccnc12","InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H","pKaH1",4.92,25,"C=0.001, I=0.1(KNO3), ""mixed"" constant","E3bg","Approximate","Y1",," Other measurement: D40","1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2764","c1cnc2c(c1)ccc1cccnc12","InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H","pKaH1",4.65,20,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",," Other measurement: D40","1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2764","c1cnc2c(c1)ccc1cccnc12","InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H","pKaH2",-1.4,20,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",," Other measurement: D40","1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2764","c1cnc2c(c1)ccc1cccnc12","InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H","pKaH1",4.55,30,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",," Other measurement: D40","1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2764","c1cnc2c(c1)ccc1cccnc12","InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H","pKaH1",4.5,40,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",," Other measurement: D40","1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2764","c1cnc2c(c1)ccc1cccnc12","InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H","pKaH1",4.4,50,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",," Other measurement: D40","1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2764","c1cnc2c(c1)ccc1cccnc12","InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H","pKaH1",5.079,0,"C=10-4, extrapolated from results in aq. methanol","O5","Uncertain","P17",," Other measurement: D40","1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2764","c1cnc2c(c1)ccc1cccnc12","InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H","pKaH1",4.857,25,"C=10-4, extrapolated from results in aq. methanol","E1cg",,"N14","Thermodynamic quantities are derived from the results"," Other measurement: D40","1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2764","c1cnc2c(c1)ccc1cccnc12","InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H","pKaH1",4.641,50,"C=10-4, extrapolated from results in aq. methanol","E1cg",,"N14","Thermodynamic quantities are derived from the results"," Other measurement: D40","1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2764","c1cnc2c(c1)ccc1cccnc12","InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H","pKaH1",4.94,"not_stated","C=0.0025","E3d","Uncertain","B92",," Other measurement: D40","1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2764","c1cnc2c(c1)ccc1cccnc12","InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H","pKaH2",-0.7,25,"In aq. HClO4 solutions","O6","Uncertain","M12",," Other measurement: D40","1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HClO4" +"perrin2764","c1cnc2c(c1)ccc1cccnc12","InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H","pKaH1",4.77,25,"I=0.001 to 1.0","E3bg, R4","Approximate","L12",," Other measurement: D40","1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2764","c1cnc2c(c1)ccc1cccnc12","InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H","pKaH1",4.96,25,"I=0.001 to 1.0","C1","Uncertain","L12",," Other measurement: D40","1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2765","Brc1ccnc2c1ccc1cccnc12","InChI=1S/C12H7BrN2/c13-10-5-7-15-12-9(10)4-3-8-2-1-6-14-11(8)12/h1-7H","pKaH1",4.01,25,"C=0.005, extrapolated from results in 12.40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"12.40% dioxan" +"perrin2766","Clc1cnc2c(ccc3cccnc32)c1","InChI=1S/C12H7ClN2/c13-10-6-9-4-3-8-2-1-5-14-11(8)12(9)15-7-10/h1-7H","pKaH1",3.97,25,"C=0.005, extrapolated from results in 12.40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"12.40% dioxan" +"perrin2767","Clc1ccnc2c1ccc1cccnc12","InChI=1S/C12H7ClN2/c13-10-5-7-15-12-9(10)4-3-8-2-1-6-14-11(8)12/h1-7H","pKaH1",4.3,20,"I=0.1","O5","Approximate","H39",,,"1,10-Phenanthroline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2768","Clc1cc2cccnc2c2ncccc12","InChI=1S/C12H7ClN2/c13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12/h1-7H","pKaH1",4.24,"not_stated","C=0.0025, extrapolated from results in dioxan, water mix- tures","E3d","Uncertain","B92",,,"1,10-Phenanthroline, 5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",," dioxan water" +"perrin2769","Cc1cc(Cl)c2ccc3cccnc3c2n1","InChI=1S/C13H9ClN2/c1-8-7-11(14)10-5-4-9-3-2-6-15-12(9)13(10)16-8/h2-7H,1H3","pKaH1",4.53,20,"C=5x10-5","O5","Approximate","H38",,,"1,10-Phenanthroline, 4-chloro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2770","N#Cc1ccnc2c1ccc1cccnc12","InChI=1S/C13H7N3/c14-8-10-5-7-16-13-11(10)4-3-9-2-1-6-15-12(9)13/h1-7H","pKaH1",3.56,20,"C=1.5x10-5","O5","Approximate","H38",,,"1,10-Phenanthroline, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2774","Brc1cnc2c(ccc3cc(Br)cnc32)c1","InChI=1S/C12H6Br2N2/c13-9-3-7-1-2-8-4-10(14)6-16-12(8)11(7)15-5-9/h1-6H","pKaH1",3.88,25,"C=0.005, extrapolated from results in 52-68% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 3,8-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"52-68% dioxan" +"perrin2775","Clc1ccnc2c1ccc1c(Cl)ccnc12","InChI=1S/C12H6Cl2N2/c13-9-3-5-15-11-7(9)1-2-8-10(14)4-6-16-12(8)11/h1-6H","pKaH1",3.01,25,"C=0.005, extrapolated from results in 40-56% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 4,7-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"40-56% dioxan" +"perrin2776","Clc1c(Cl)c2cccnc2c2ncccc12","InChI=1S/C12H6Cl2N2/c13-9-7-3-1-5-15-11(7)12-8(10(9)14)4-2-6-16-12/h1-6H","pKaH1",3.45,25,"C=0.005, extrapolated from results in 28-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 5,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"28-40% dioxan" +"perrin2778","CCc1ccnc2c1ccc1c(CC)ccnc12","InChI=1S/C16H16N2/c1-3-11-7-9-17-15-13(11)5-6-14-12(4-2)8-10-18-16(14)15/h5-10H,3-4H2,1-2H3","pKaH1",5.58,25,"C=0.005, extrapolated from results in 12-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 4,7-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"12-40% dioxan" +"perrin2779","COc1ccnc2c1ccc1c(OC)ccnc12","InChI=1S/C14H12N2O2/c1-17-11-5-7-15-13-9(11)3-4-10-12(18-2)6-8-16-14(10)13/h3-8H,1-2H3","pKaH1",6.43,25,"C=0.005, extrapolated from results in 40-60% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 4,7-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"40-60% dioxan" +"perrin2780","COc1c(OC)c2cccnc2c2ncccc12","InChI=1S/C14H12N2O2/c1-17-13-9-5-3-7-15-11(9)12-10(14(13)18-2)6-4-8-16-12/h3-8H,1-2H3","pKaH1",4.4,25,"C=0.005","E3dg","Approximate","S11",,,"1,10-Phenanthroline, 5,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2781","Cc1cc(C)c2ccc3cccnc3c2n1","InChI=1S/C14H12N2/c1-9-8-10(2)16-14-12(9)6-5-11-4-3-7-15-13(11)14/h3-8H,1-2H3","pKaH1",5.94,25,"C=0.005, extrapolated from results in 12-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"12-40% dioxan" +"perrin2782","Cc1ccc2ccc3ccc(C)nc3c2n1","InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3","pKaH1",6.15,25,"I=0.1(KNO3), ""mixed"" constant","E3bg","Approximate","Y3",,,"1,10-Phenanthroline, 2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2782","Cc1ccc2ccc3ccc(C)nc3c2n1","InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3","pKaH1",6.15,25,"C=0.005, extrapolated from results in 12-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"12-40% dioxan" +"perrin2783","Cc1cnc2c(ccc3cccnc32)c1C","InChI=1S/C14H12N2/c1-9-8-16-14-12(10(9)2)6-5-11-4-3-7-15-13(11)14/h3-8H,1-2H3","pKaH1",5.6,25,"C=0.005, extrapolated from results in 12-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"12-40% dioxan" +"perrin2784","Cc1cnc2c(ccc3c(C)ccnc32)c1","InChI=1S/C14H12N2/c1-9-7-11-3-4-12-10(2)5-6-15-14(12)13(11)16-8-9/h3-8H,1-2H3","pKaH1",5.55,25,"C=0.005, extrapolated from results in 12-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"12-40% dioxan" +"perrin2785","Cc1cnc2c(ccc3cc(C)cnc32)c1","InChI=1S/C14H12N2/c1-9-5-11-3-4-12-6-10(2)8-16-14(12)13(11)15-7-9/h3-8H,1-2H3","pKaH1",5.21,25,"C=0.005, extrapolated from results in 20-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 3,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"20-40% dioxan" +"perrin2786","Cc1cc2c(C)ccnc2c2ncccc12","InChI=1S/C14H12N2/c1-9-5-7-16-14-12(9)8-10(2)11-4-3-6-15-13(11)14/h3-8H,1-2H3","pKaH1",5.69,25,"C=0.005, extrapolated from results in 12-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 4.6-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"12-40% dioxan" +"perrin2787","Cc1ccnc2c1ccc1c(C)ccnc12","InChI=1S/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3","pKaH1",5.94,25,"I=0.1(KNO3), ""mixed"" constant","E3bg","Approximate","Y3",,,"1,10-Phenanthroline, 4,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2788","c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)ccnc23)cc1","InChI=1S/C24H16N2O2/c1-3-7-17(8-4-1)27-21-13-15-25-23-19(21)11-12-20-22(14-16-26-24(20)23)28-18-9-5-2-6-10-18/h1-16H","pKaH1",5.32,25,"C=0.005, extrapolated from results in 38-60% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 4,7-diphenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"38-60% dioxan" +"perrin2789","c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1","InChI=1S/C24H16N2/c1-3-8-17(9-4-1)19-13-15-26-24-22(19)16-21(18-10-5-2-6-11-18)20-12-7-14-25-23(20)24/h1-16H","pKaH1",4.67,25,"C=0.005, extrapolated from results in 40-72% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 4,6-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"40-72% dioxan" +"perrin2790","c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1","InChI=1S/C24H16N2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-16H","pKaH1",4.82,25,"C=0.005, extrapolated from results in 40-60% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 4,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"40-60% dioxan" +"perrin2791","CCc1cnc2c(ccc3cccnc32)c1","InChI=1S/C14H12N2/c1-2-10-8-12-6-5-11-4-3-7-15-13(11)14(12)16-9-10/h3-9H,2H2,1H3","pKaH1",4.96,25,"C=0.005, extrapolated from results in 12-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"12-40% dioxan" +"perrin2792","CCc1ccnc2c1ccc1cccnc12","InChI=1S/C14H12N2/c1-2-10-7-9-16-14-12(10)6-5-11-4-3-8-15-13(11)14/h3-9H,2H2,1H3","pKaH1",5.42,25,"C=0.005, extrapolated from results in 12-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"12-40% dioxan" +"perrin2793","Oc1ccnc2c1ccc1cccnc12","InChI=1S/C12H8N2O/c15-10-5-7-14-12-9(10)4-3-8-2-1-6-13-11(8)12/h1-7H,(H,14,15)","pKaH1",2.17,20,"C=0.005","E3dg","Uncertain","H39",,,"1,10-Phenanthroline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2794","Cc1ccc2ccc3cccnc3c2n1","InChI=1S/C13H10N2/c1-9-4-5-11-7-6-10-3-2-8-14-12(10)13(11)15-9/h2-8H,1H3","pKaH1",5.42,25,"I=0.1 (KCl), ""mixed"" constant","E3bg","Approximate","I10",,,"1,10-Phenanthroline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2795","Cc1cnc2c(ccc3cccnc32)c1","InChI=1S/C13H10N2/c1-9-7-11-5-4-10-3-2-6-14-12(10)13(11)15-8-9/h2-8H,1H3","pKaH1",4.98,25,"C=0.005, extrapolated from results in 12-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"12-40% dioxan" +"perrin2796","Cc1cc2cccnc2c2ncccc12","InChI=1S/C13H10N2/c1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13/h2-8H,1H3","pKaH1",5.26,25,"I=0.1(KNO3), ""mixed"" constant","E3bg","Approximate","Y3",,,"1,10-Phenanthroline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2796","Cc1cc2cccnc2c2ncccc12","InChI=1S/C13H10N2/c1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13/h2-8H,1H3","pKaH1",5.21,"not_stated","C=0.0025, extrapolation from results in dioxan, water mixtures","E3d","Uncertain","B92",,,"1,10-Phenanthroline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2797","O=[N+]([O-])c1cc2cccnc2c2ncccc12","InChI=1S/C12H7N3O2/c16-15(17)10-7-8-3-1-5-13-11(8)12-9(10)4-2-6-14-12/h1-7H","pKaH1",3.55,"not_stated","C=0.0025, extrapolated from results in dioxan, water mixtures","E3d","Uncertain","B92",,,"1,10-Phenanthroline, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",," dioxan water" +"perrin2798","c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1","InChI=1S/C18H12N2/c1-2-5-13(6-3-1)16-11-10-15-9-8-14-7-4-12-19-17(14)18(15)20-16/h1-12H","pKaH1",4.88,25,"C=0.005, extrapolated from results in 20-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"20-40% dioxan" +"perrin2799","c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1","InChI=1S/C18H12N2/c1-2-5-13(6-3-1)16-11-15-9-8-14-7-4-10-19-17(14)18(15)20-12-16/h1-12H","pKaH1",4.8,25,"C=0.005, extrapolated from results in 20-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"20-40% dioxan" +"perrin2800","c1ccc(-c2ccnc3c2ccc2cccnc23)cc1","InChI=1S/C18H12N2/c1-2-5-13(6-3-1)15-10-12-20-18-16(15)9-8-14-7-4-11-19-17(14)18/h1-12H","pKaH1",4.88,25,"C=0.005, extrapolated from results in 20-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"20-40% dioxan" +"perrin2801","c1ccc(-c2cc3cccnc3c3ncccc23)cc1","InChI=1S/C18H12N2/c1-2-6-13(7-3-1)16-12-14-8-4-10-19-17(14)18-15(16)9-5-11-20-18/h1-12H","pKaH1",4.7,25,"C=0.005, extrapolated from results in 20-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"20-40% dioxan" +"perrin2801","c1ccc(-c2cc3cccnc3c3ncccc23)cc1","InChI=1S/C18H12N2/c1-2-6-13(7-3-1)16-12-14-8-4-10-19-17(14)18-15(16)9-5-11-20-18/h1-12H","pKaH1",4.78,"not_stated","C=0.0025, extrapolated from results in dioxan, water mixtures","E3d","Uncertain","B92",,,"1,10-Phenanthroline, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",," dioxan water" +"perrin2802","CCCc1ccnc2c1ccc1cccnc12","InChI=1S/C15H14N2/c1-2-4-11-8-10-17-15-13(11)7-6-12-5-3-9-16-14(12)15/h3,5-10H,2,4H2,1H3","pKaH1",5.43,25,"C=0.005, extrapolated from results in 12-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 4-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"12-40% dioxan" +"perrin2803","Cc1cc(C)c2ccc3c(C)cc(C)nc3c2n1","InChI=1S/C16H16N2/c1-9-7-11(3)17-15-13(9)5-6-14-10(2)8-12(4)18-16(14)15/h5-8H,1-4H3","pKaH1",6.48,25,"C=0.005, extrapolated from results in 20-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 2,4,7,9-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"20-40% dioxan" +"perrin2804","Cc1cnc2c(cc(C)c3c(C)ccnc32)c1C","InChI=1S/C16H16N2/c1-9-5-6-17-16-14(9)10(2)7-13-12(4)11(3)8-18-15(13)16/h5-8H,1-4H3","pKaH1",6.43,25,"C=0.005, extrapolated from results in 12-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 3,4,6,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"12-40% dioxan" +"perrin2805","Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12","InChI=1S/C16H16N2/c1-9-5-13-10(2)6-14-12(4)11(3)8-18-16(14)15(13)17-7-9/h5-8H,1-4H3","pKaH1",6.05,25,"C=0.005, extrapolated from results in 12-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 3,4,6,8-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"12-40% dioxan" +"perrin2806","Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C","InChI=1S/C16H16N2/c1-9-7-17-15-13(11(9)3)5-6-14-12(4)10(2)8-18-16(14)15/h5-8H,1-4H3","pKaH1",6.29,25,"C=0.005, extrapolated from results in 12-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 3,4,7,8-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"12-40% dioxan" +"perrin2807","Cc1cnc2c(c1)c(C)c(C)c1cc(C)cnc12","InChI=1S/C16H16N2/c1-9-5-13-11(3)12(4)14-6-10(2)8-18-16(14)15(13)17-7-9/h5-8H,1-4H3","pKaH1",5.52,25,"C=0.005, extrapolated from results in 12-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 3,5,6,8-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"12-40% dioxan" +"perrin2808","Cc1cnc2c(cc(C)c3cccnc32)c1C","InChI=1S/C15H14N2/c1-9-7-13-11(3)10(2)8-17-15(13)14-12(9)5-4-6-16-14/h4-8H,1-3H3","pKaH1",5.91,25,"C=0.005, extrapolated from results in 12-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 3,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"12-40% dioxan" +"perrin2809","Cc1cnc2c(ccc3c(C)ccnc32)c1C","InChI=1S/C15H14N2/c1-9-6-7-16-14-12(9)4-5-13-11(3)10(2)8-17-15(13)14/h4-8H,1-3H3","pKaH1",5.97,25,"C=0.005, extrapolated from results in 12-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 3,4,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"12-40% dioxan" +"perrin2810","Cc1cnc2c(c1)c(C)c(C)c1cccnc12","InChI=1S/C15H14N2/c1-9-7-13-11(3)10(2)12-5-4-6-16-14(12)15(13)17-8-9/h4-8H,1-3H3","pKaH1",5.32,25,"C=0.005, extrapolated from results in 12-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 3,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"12-40% dioxan" +"perrin2811","Cc1cnc2c(c1)c(C)cc1c(C)ccnc12","InChI=1S/C15H14N2/c1-9-6-12-11(3)7-13-10(2)4-5-16-14(13)15(12)17-8-9/h4-8H,1-3H3","pKaH1",5.88,25,"C=0.005, extrapolated from results in 12-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 3,5,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"12-40% dioxan" +"perrin2812","Cc1cnc2c(c1)cc(C)c1cc(C)cnc12","InChI=1S/C15H14N2/c1-9-4-12-6-11(3)13-5-10(2)8-17-15(13)14(12)16-7-9/h4-8H,1-3H3","pKaH1",5.25,25,"C=0.005, extrapolated from results in 12-40% dioxan","E3dg","Uncertain","S11",,,"1,10-Phenanthroline, 3,5,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"12-40% dioxan" +"perrin2813","c1cnc2ccc3ncccc3c2c1","InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H","pKaH1","~4",20,"I=0.2(KCl), “mixed” constants","E3bg","Uncertain","K61",,,"4,7-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","20+0.5", +"perrin2813","c1cnc2ccc3ncccc3c2c1","InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H","pKaH2","~2.4",20,"I=0.2(KCl), “mixed” constants","E3bg","Uncertain","K61",,,"4,7-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","20+0.5", +"perrin2814","Nc1ccnc2ccc3ncccc3c12","InChI=1S/C12H9N3/c13-9-5-7-15-11-4-3-10-8(12(9)11)2-1-6-14-10/h1-7H,(H2,13,15)","pKaH1",7.3,20,"C=0.01","E3bg","Uncertain","A39",,,"4,7-Phenanthroline, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2815","c1ccc2nc3ccccc3nc2c1","InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H","pKaH1",1.19,20,"C=3x10-4","O5","Uncertain","A39",,,"Phenazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2815","c1ccc2nc3ccccc3nc2c1","InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H","pKaH1",1.21,15,"Extrapolated from results in aq. methanol","O5","Uncertain","P18",,,"Phenazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2815","c1ccc2nc3ccccc3nc2c1","InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H","pKaH1",1.21,20,"C=10-4, extrapolated from results in aq. methanol","O5, O6","Uncertain","P17",,,"Phenazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2815","c1ccc2nc3ccccc3nc2c1","InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H","pKaH2",-4.3,20,"C=10-4, extrapolated from results in aq. methanol","O5, O6","Uncertain","P17",,,"Phenazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"aq. methanol" +"perrin2816","Nc1ccc2nc3ccccc3nc2c1","InChI=1S/C12H9N3/c13-8-5-6-11-12(7-8)15-10-4-2-1-3-9(10)14-11/h1-7H,13H2","pKaH1",4.71,20,"C=8x10-4","O5","Approximate","A39",," For pKs of 1-amino, 1,3-diamino- and 2,3-diamino- phenazine in 50% ethanol see ref. A39","phenazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2817","Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N","InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3","pKaH1",7.38,20,"C=10-5, in 0.015M phosphate buffer, “mixed” constant","O5","Approximate","B17",,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2817","Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N","InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3","pKaH2",5.89,20,"C=10-5, in 0.015M phosphate buffer, “mixed” constant","O5","Approximate","B17",,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2817","Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N","InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3","pKaH3",0.2,20,"C=10-5, in aq. HCl solutions, “mixed” constant","O6","Approximate","B17",,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin2817","Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N","InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3","pKaH4",-3.38,20,"C=10-5, in aq. H2SO4 solutions","O6","Uncertain","B17",,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2817","Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N","InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3","pKaH5",-9.5,20,"C=10-5, in aq. H2SO4 solutions","O6","Uncertain","B17",,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin2817","Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N","InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3","pKaH1",7.4,,"No details",,"Uncertain","K54",,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2817","Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N","InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3","pKaH1",7.5,,"No details","Polarography",,"T1",,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2817","Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N","InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3","pKaH1",7.36,,"No details",,,"M36",,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2818","Nc1ccc2nc3cc(N)ccc3nc2c1","InChI=1S/C12H10N4/c13-7-1-3-9-11(5-7)16-10-4-2-8(14)6-12(10)15-9/h1-6H,13-14H2","pKaH1",4.59,20,"C=1.3x10-4","O5","Approximate","A39",,,"phenazine, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2819","Cn1c2cccc(=O)c-2nc2ccccc21","InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3","pKaH1",4.85,30,"From pH dependence of redox potential",,"Uncertain","M43",,,"phenazine, 1,5-dihydro-5-methyl-1-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2820","Cn1c2cc(=O)ccc-2nc2ccccc21","InChI=1S/C13H10N2O/c1-15-12-5-3-2-4-10(12)14-11-7-6-9(16)8-13(11)15/h2-8H,1H3","pKaH1",3,30,"C=1-5x10-4, 0.05 to 0.1M in buffer","Redo potl. versus pH","Uncertain","P47",,,"phenazine, 2,10-dihydro-10-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2820","Cn1c2cc(=O)ccc-2nc2ccccc21","InChI=1S/C13H10N2O/c1-15-12-5-3-2-4-10(12)14-11-7-6-9(16)8-13(11)15/h2-8H,1H3","pKaH1",3.05,30,"C=1-5x10-4, 0.05 to 0.1M in buffer","O","Uncertain","P47",,,"phenazine, 2,10-dihydro-10-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2821","Oc1cccc2nc3ccccc3nc12","InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H","pKaH1",1.61,15,"Extrapolated from results in aq. methanol","O5","Uncertain","P18",," Other measurement: M43","phenazine, 1-hydroxy-","['manual_inconsistent']",1,,"perrin",,"AH",,"aq. methanol" +"perrin2821","Oc1cccc2nc3ccccc3nc12","InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H","pKa1",8.33,15,"Extrapolated from results in aq. methanol","O5","Uncertain","P18",," Other measurement: M43","phenazine, 1-hydroxy-","['manual_inconsistent']",1,,"perrin",,"A",,"aq. methanol" +"perrin2822","Oc1ccc2nc3ccccc3nc2c1","InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H","pKaH1",2.47,15,"Extrapolated from results in aq. methanol","O5","Uncertain","P18",,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2822","Oc1ccc2nc3ccccc3nc2c1","InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H","pKa1",7.24,15,"Extrapolated from results in aq. methanol","O5","Uncertain","P18",,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"aq. methanol" +"perrin2822","Oc1ccc2nc3ccccc3nc2c1","InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H","pKaH1",2.39,25,"Extrapolated from results in aq. methanol","O5","Uncertain","P18",,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2822","Oc1ccc2nc3ccccc3nc2c1","InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H","pKaH1",2.31,35,"Extrapolated from results in aq. methanol","O5","Uncertain","P18",,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2822","Oc1ccc2nc3ccccc3nc2c1","InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H","pKaH1",2.23,45,"Extrapolated from results in aq. methanol","O5","Uncertain","P18",,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2822","Oc1ccc2nc3ccccc3nc2c1","InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H","pKaH1",2.6,30,"C=1-5x10-4, 0.05 to 0.1M in buffer","Redo potl. versus pH","Uncertain","P47",,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2822","Oc1ccc2nc3ccccc3nc2c1","InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H","pKa1",7.5,30,"C=1-5x10-4, 0.05 to 0.1M in buffer","Redo potl. versus pH","Uncertain","P47",,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2823","CC1=CC(C)(O)C(C)c2nc3ccccc3nc21","InChI=1S/C15H16N2O/c1-9-8-15(3,18)10(2)14-13(9)16-11-6-4-5-7-12(11)17-14/h4-8,10,18H,1-3H3","pKaH1",2.34,15,"Extrapolated from results in aq. methanol","O5","Uncertain","P18",,,"phenazine, 2-hydroxy-1,2,4-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,"aq. methanol" +"perrin2823","CC1=CC(C)(O)C(C)c2nc3ccccc3nc21","InChI=1S/C15H16N2O/c1-9-8-15(3,18)10(2)14-13(9)16-11-6-4-5-7-12(11)17-14/h4-8,10,18H,1-3H3","pKa1",8.25,15,"Extrapolated from results in aq. methanol","O5","Uncertain","P18",,,"phenazine, 2-hydroxy-1,2,4-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",,"aq. methanol" +"perrin2824","CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21","InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3","pKaH1",9.3,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"phenothiazine, 2-chloro-10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2825","CCN(CC)CCN1c2ccccc2Sc2ccccc21","InChI=1S/C18H22N2S/c1-3-19(4-2)13-14-20-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)20/h5-12H,3-4,13-14H2,1-2H3","pKaH1",9.06,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"phenothiazine, 10-(2-diethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2826","CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21","InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3","pKaH1",9.57,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"phenothiazine, 10-(2-diethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2827","CCC(CN1c2ccccc2Sc2ccccc21)N(C)C","InChI=1S/C18H22N2S/c1-4-14(19(2)3)13-20-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)20/h5-12,14H,4,13H2,1-3H3","pKaH1",9.02,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"phenothiazine, 10-(2-dimethylaminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2828","CN(C)CCN1c2ccccc2Sc2ccccc21","InChI=1S/C16H18N2S/c1-17(2)11-12-18-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18/h3-10H,11-12H2,1-2H3","pKaH1",8.66,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"phenothiazine, 10-(2-dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2829","CC(CN(C)C)N1c2ccccc2Sc2ccccc21","InChI=1S/C17H20N2S/c1-13(12-18(2)3)19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3","pKaH1",8.91,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"phenothiazine, 10-(2-dimethylamino-1-methylethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2830","CC(C(C)N1c2ccccc2Sc2ccccc21)N(C)C","InChI=1S/C18H22N2S/c1-13(19(3)4)14(2)20-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)20/h5-14H,1-4H3","pKaH1",9.61,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"phenothiazine, 10-(2-dimethylamino-1-methylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2831","CN(C)C(C)(C)CN1c2ccccc2Sc2ccccc21","InChI=1S/C18H22N2S/c1-18(2,19(3)4)13-20-14-9-5-7-11-16(14)21-17-12-8-6-10-15(17)20/h5-12H,13H2,1-4H3","pKaH1",9.11,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"phenothiazine, 10-(2-dimethylamino-2-methylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2832","CC(CN1c2ccccc2Sc2ccccc21)N(C)C","InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3","pKaH1",9.01,20,"C=0.0025, as hydrochloride, mean of four samples between","E3bg","Uncertain","M14",,,"phenothiazine, 10-(2-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2832","CC(CN1c2ccccc2Sc2ccccc21)N(C)C","InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3","pKaH1",8.65,20,"C between 0.002 and 0.01, as hydrochloride","E3bg","Uncertain","L54",,,"phenothiazine, 10-(2-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2833","CN(C)CCCN1c2ccccc2Sc2ccccc21","InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3","pKaH1",9.52,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"phenothiazine, 10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2834","c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1","InChI=1S/C18H20N2S/c1-3-9-17-15(7-1)20(14-13-19-11-5-6-12-19)16-8-2-4-10-18(16)21-17/h1-4,7-10H,5-6,11-14H2","pKaH1",8.96,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"phenothiazine, 10-(2-pyrrolidinylethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2835","CC(CN1c2ccccc2Sc2ccccc21)[N+](C)(C)C.COS(=O)(=O)[O-]","InChI=1S/C18H23N2S.CH4O4S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19;1-5-6(2,3)4/h5-12,14H,13H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1","pKaH1",11.23,20,"C=0.0025, as hydrochloride","E3bg","Uncertain","M14",,,"Trimethyl-[1-methyl-2-(10-phenothiazinyl)ethyl]ammonium methyl sulphate","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2836","C1N2CN3CN1CN(C2)C3","InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2","pKaH1",5.18,45,"From pH-dependence of hydrolysis rates","Kin","Uncertain","T2",,,"Hexamethylenetetramine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2836","C1N2CN3CN1CN(C2)C3","InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2","pKaH1",6.3,25,"From pH-dependence of hydrolysis rates","C2","Uncertain","P61",,,"Hexamethylenetetramine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2837","CCN(CC)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)ccc21","InChI=1S/C17H20ClN5O2/c1-3-22(4-2)8-5-9-23-13-7-6-11(18)10-12(13)19-14-15(23)20-17(25)21-16(14)24/h6-7,10H,3-5,8-9H2,1-2H3,(H,21,24,25)","pKaH1",9.8,21,,"E3bg","Uncertain","B15",,,"isoalloxazine, 7-chloro-10-(3-diethylaminopropyl)-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2838","O=c1nc2n(CCCN3CCCCC3)c3cc(Cl)ccc3nc-2c(=O)[nH]1","InChI=1S/C18H20ClN5O2/c19-12-5-6-13-14(11-12)24(10-4-9-23-7-2-1-3-8-23)16-15(20-13)17(25)22-18(26)21-16/h5-6,11H,1-4,7-10H2,(H,22,25,26)","pKaH1",9,21,,"E3bg","Uncertain","B15",,,"isoalloxazine, 8-chloro-10-(3-piperidinopropyl)-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2839","CCCCN(CCCC)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21","InChI=1S/C21H27Cl2N5O2/c1-3-5-8-27(9-6-4-2)10-7-11-28-17-13-15(23)14(22)12-16(17)24-18-19(28)25-21(30)26-20(18)29/h12-13H,3-11H2,1-2H3,(H,26,29,30)","pKaH1",8,21,,"E3bg","Uncertain","B15",,,"isoalloxazine, 7,8-dichloro-10-(3-dibutylaminopropyl)-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2840","CCN(CC)CCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21","InChI=1S/C18H21Cl2N5O2/c1-3-24(4-2)7-5-6-8-25-14-10-12(20)11(19)9-13(14)21-15-16(25)22-18(27)23-17(15)26/h9-10H,3-8H2,1-2H3,(H,23,26,27)","pKaH1",9.7,21,,"E3bg","Uncertain","B15",,,"isoalloxazine, 7,8-dichloro-10-(4-diethylaminobutyl)-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2841","CCN(CC)CCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21","InChI=1S/C16H17Cl2N5O2/c1-3-22(4-2)5-6-23-12-8-10(18)9(17)7-11(12)19-13-14(23)20-16(25)21-15(13)24/h7-8H,3-6H2,1-2H3,(H,21,24,25)","pKaH1",7.7,21,,"E3bg","Uncertain","B15",,,"isoalloxazine, 7,8-dichloro-10-(2-diethylaminoethyl)-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2842","CCN(CC)CCC(C)Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21","InChI=1S/C19H23Cl2N5O2/c1-4-25(5-2)7-6-11(3)10-26-15-9-13(21)12(20)8-14(15)22-16-17(26)23-19(28)24-18(16)27/h8-9,11H,4-7,10H2,1-3H3,(H,24,27,28)","pKaH1",9.6,21,,"E3bg","Uncertain","B15",,,"isoalloxazine, 7,8-dichloro-10-(4-diethylamino-1-methyl)butyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2843","CCN(CC)CCCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21","InChI=1S/C19H23Cl2N5O2/c1-3-25(4-2)8-6-5-7-9-26-15-11-13(21)12(20)10-14(15)22-16-17(26)23-19(28)24-18(16)27/h10-11H,3-9H2,1-2H3,(H,24,27,28)","pKaH1",9.6,21,,"E3bg","Uncertain","B15",,,"isoalloxazine, 7,8-dichloro-10-(5-diethylaminopentyl)-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2844","CCN(CC)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21","InChI=1S/C17H19Cl2N5O2/c1-3-23(4-2)6-5-7-24-13-9-11(19)10(18)8-12(13)20-14-15(24)21-17(26)22-16(14)25/h8-9H,3-7H2,1-2H3,(H,22,25,26)","pKaH1",9.1,21,,"E3bg","Uncertain","B15",,,"isoalloxazine, 7,8-dichloro-10-(3-diethylaminopropyl)-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2845","CCN(CC)CCCn1c2nc(=O)n(C)c(=O)c-2nc2cc(Cl)c(Cl)cc21","InChI=1S/C18H21Cl2N5O2/c1-4-24(5-2)7-6-8-25-14-10-12(20)11(19)9-13(14)21-15-16(25)22-18(27)23(3)17(15)26/h9-10H,4-8H2,1-3H3","pKaH1",9.7,21,,"E3bg","Uncertain","B15",,,"isoalloxazine, 7,8-dichloro-10-(3-diethylaminopropyl)-3-methyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2846","O=c1nc2n(CCCN3CCCCC3)c3cc(Cl)c(Cl)cc3nc-2c(=O)[nH]1","InChI=1S/C18H19Cl2N5O2/c19-11-9-13-14(10-12(11)20)25(8-4-7-24-5-2-1-3-6-24)16-15(21-13)17(26)23-18(27)22-16/h9-10H,1-8H2,(H,23,26,27)","pKaH1",8.9,21,,"E3bg","Uncertain","B15",,,"isoalloxazine, 7,8-dichloro-10-(3-piperidinopropyl)-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2847","c1ccc2nc3ccc4ccccc4c3cc2c1","InChI=1S/C17H11N/c1-3-7-14-12(5-1)9-10-17-15(14)11-13-6-2-4-8-16(13)18-17/h1-11H","pKaH1",4.7,20,"Extrapolation from aqueous ethanol solutions","E3bg","Uncertain","A39",,,"Benz[a]acridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"ethanol" +"perrin2848","Nc1ccc2cc3c(ccc4ccccc43)nc2c1","InChI=1S/C17H12N2/c18-13-7-5-12-9-15-14-4-2-1-3-11(14)6-8-16(15)19-17(12)10-13/h1-10H,18H2","pKaH1",7.38,20,"C=3x10-5","O5","Approximate","A39",,,"benz[a]acridine, 9-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2849","CN(C)c1ccc2cc3c(ccc4ccccc43)nc2c1","InChI=1S/C19H16N2/c1-21(2)15-9-7-14-11-17-16-6-4-3-5-13(16)8-10-18(17)20-19(14)12-15/h3-12H,1-2H3","pKaH1",7.28,20,"C=2x10-5","O2","Approximate","A39",,,"benz[a]acridine, 9-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2850","Nc1ccc2cc3ccc4ccccc4c3nc2c1","InChI=1S/C17H12N2/c18-14-8-7-12-9-13-6-5-11-3-1-2-4-15(11)17(13)19-16(12)10-14/h1-10H,18H2","pKaH1",6.68,20,"C=2.5x10-5","O5","Approximate","A39",," For pKs of benzacridines and substituted benzacridines in 50% ethanol see ref. A39 +For pKs of alkyl-substituted 5,6- and 7,8- benzacridines in 70% ethanol see ref. P2","benz[c]acridine, 10-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2852","c1ccc2c(c1)C1CCN2c2ccccc21","InChI=1S/C15H13N/c1-3-7-14-12(5-1)11-9-10-16(14)15-8-4-2-6-13(11)15/h1-8,11H,9-10H2","pKaH1",4.46,25,"Extrapolation from aqueous ethanol solutions","E3bg","Uncertain","V3",,,"Dibenzoquinuclidine","['manual_no_smiles']",1,,"perrin",,"AH",,"ethanol" +"perrin2857","CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O","InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1","pKaH1",8.35,15,"C=0.004 to 0.01","O2","Uncertain","K47",,,"Aconitine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin",,"AH",, +"perrin2858","CCC(CN(C)C)(CN(C)C)OC(=O)c1ccccc1","InChI=1S/C16H26N2O2/c1-6-16(12-17(2)3,13-18(4)5)20-15(19)14-10-8-7-9-11-14/h7-11H,6,12-13H2,1-5H3","pKaH1",9.5,23,"C=0.005, as hydrochloride","O2","Uncertain","S16",,,"Alypine","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2858","CCC(CN(C)C)(CN(C)C)OC(=O)c1ccccc1","InChI=1S/C16H26N2O2/c1-6-16(12-17(2)3,13-18(4)5)20-15(19)14-10-8-7-9-11-14/h7-11H,6,12-13H2,1-5H3","pKaH2",3.8,23,"C=0.005, as hydrochloride","O2","Uncertain","S16",,,"Alypine","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2859","C=C1CCN2CC[C@@H](O)C12","InChI=1S/C8H13NO/c1-6-2-4-9-5-3-7(10)8(6)9/h7-8,10H,1-5H2/t7-,8?/m1/s1","pKaH1",9.4,24,"C=0.02","E3dg","Approximate","A5",,,"Anhydroplatynecine","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"AH",, +"perrin2860","CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3","InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1","pKaH1",7.2,15,"C=0.0005 to 0.002","O2","Uncertain","K47",,,"Apomorphine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2860","CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3","InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1","pKa1",8.92,15,"C=0.0005 to 0.002","O2","Uncertain","K47",,,"Apomorphine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin2861","C=C(C(=O)OC1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)N2C)c1ccccc1","InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12?,13-,14+,15-,16+","pKaH1",7.72,"not_stated","As nitrate","E3dg","Uncertain","G6",,,"Aposcopolamine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2862","CN1CCC=C(C(=O)O)C1","InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)","pKa1",9.07,25,"C=0.02, as hydrochloride, ""mixed"" constant","E3bg","Approximate","C27",,,"Arecaidine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2863","COC(=O)C1=CCCN(C)C1","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","pKaH1",7.64,25,"C=0.02, as hydrochloride","E3bg","Approximate","C27",,,"Arecaidine methyl ester","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2864","COC(=O)C1=CCCN(C)C1","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","pKaH1",7.41,17.5,"As hydrobromide","E3bh","Uncertain","M60",,,"Arecoline","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2865","CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32","InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1","pKaH1",7.63,25,"C=10-4 to 10-5","E3bg","Approximate","E35",,,"Aspidospermine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2865","CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32","InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1","pKaH1",7.51,25,"C=10-4 to 10-5","Precipitation titration","Uncertain","E35",,,"Aspidospermine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2866","CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2","InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?","pKaH1",9.85,18,"C=0.005 to 0.01","O2","Uncertain","K47",,,"Atropine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2866","CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2","InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?","pKaH1",10.2,16.5,"C=0.05","E3bh","Uncertain","M60",,,"Atropine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2867","CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1","pKa1",11.8,25,,,,"K47",,,"Benzoylecgonine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2870","COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2","InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1","pKaH1",11.73,18,"κ=1.1, C~0.001","C2","Uncertain","K47",,,"Berberine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2871","COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43","InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1","pKaH1",8.16,15,"C=0.005 to 0.05","O2","Uncertain","K47",,,"Brucine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2871","COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43","InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1","pKaH2",2.5,15,"C=0.005 to 0.05","O2","Uncertain","K47",,,"Brucine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2871","COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43","InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1","pKaH1",8.28,25,"C=0.001, as hydrochloride","E3bg","Approximate","G4",,,"Brucine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2872","CCCCN1C[C@@H](C)C[C@@H](O)[C@@H]1[C@@H](C)c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C","InChI=1S/C31H47NO2/c1-6-7-14-32-18-19(2)15-29(34)30(32)21(4)24-10-11-25-26-9-8-22-16-23(33)12-13-31(22,5)28(26)17-27(25)20(24)3/h8,10-11,19,21,23,26,28-30,33-34H,6-7,9,12-18H2,1-5H3/t19-,21-,23-,26-,28-,29+,30-,31-/m0/s1","pKaH1",7.2,,"No details",,"Uncertain","U2",,,"N-Butylveratramine","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2873","Cn1c(=O)c2c(ncn2C)n(C)c1=O","InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3","pKaH1",1.22,55,"Rate of inversion of sucrose","Cat","Uncertain","A73",,,"Caffeine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2873","Cn1c(=O)c2c(ncn2C)n(C)c1=O","InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3","pKaH1","<1",25,"Rate of inversion of sucrose","O5","Uncertain","T16",,,"Caffeine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2874","C/C=C(/C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(O)C[C@H](O)[C@@]6(O)[C@@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@]5(O)C[C@@]42O[C@]13O","InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1","pKaH1",9.05,15,"C=0.004 to 0.01","O2","Uncertain","K47",,,"Cevadine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2875","CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3","InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1","pKb",10.42,"not_stated","Chromatography on buffered paper",,"Uncertain","D20",,,"Chelidonine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"B",, +"perrin2876","C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12","InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1","pKaH1",8.4,15,"C=0.004 to 0.009","O2","Uncertain","K47",,,"Cinchonidine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2876","C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12","InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1","pKaH2",4.17,15,"C=0.004 to 0.009","O2","Uncertain","K47",,,"Cinchonidine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2877","C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12","InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1","pKaH1",8.35,15,"C=0.003 to 0.01","O2","Uncertain","K47",,,"Cinchonine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin",,"AH",, +"perrin2877","C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12","InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1","pKaH2",4.28,15,"C=0.003 to 0.01","O2","Uncertain","K47",,,"Cinchonine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin",,"AH",, +"perrin2878","COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C","InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1","pKaH1",8.61,15,"C=0.005 to 0.01","O2","Uncertain","K47",,,"Cocaine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2878","COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C","InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1","pKaH1",8.39,24,"C=0.005 to 0.01","E3bh","Uncertain","M60",,,"Cocaine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2879","COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341","InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1","pKaH1",8.15,15,"C=0.005 to 0.01","O2","Uncertain","K47",,,"Codeine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2879","COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341","InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1","pKaH1",8.25,20,"C=0.01 to 0.03, as hydrochloride","E3",,"P16",,,"Codeine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2879","COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341","InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1","pKaH1",8.04,"not_stated","As hydrochloride","E3bg","Uncertain","R3",,,"Codeine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2879","COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341","InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1","pKaH1",8.17,,"As hydrochloride","E, quinh.",,"B7",,,"Codeine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2879","COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341","InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1","pKaH1",8.21,25,"κ<1.5","C1","Approximate","O1",,,"Codeine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2880","COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2","InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1","pKaH1",1.85,15,"C=0.03 to 0.05","O2","Uncertain","K47",,,"Colchicine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2881","C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(O)cc12","InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12-,13-,18+,19+/m0/s1","pKaH1",7.63,15,"C=0.002","O2","Uncertain","K47",,,"Cupreine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2882","O=c1cccc2n1C[C@@H]1CNC[C@H]2C1","InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1","pKaH1",8.12,15,"C=0.025 to 0.1","O2","Uncertain","K47",,,"Cytisine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2882","O=c1cccc2n1C[C@@H]1CNC[C@H]2C1","InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1","pKaH2",1.2,15,"C=0.025 to 0.1","O2","Uncertain","K47",,,"Cytisine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2883","CCC12CCCN3CCC4(c5cccc(OC)c5NC4CC1)C32","InChI=1S/C20H28N2O/c1-3-19-9-5-12-22-13-11-20(18(19)22)14-6-4-7-15(23-2)17(14)21-16(20)8-10-19/h4,6-7,16,18,21H,3,5,8-13H2,1-2H3","pKaH1",8.45,25,"C=10-4 to 10-5","E3bg","Approximate","E35",,,"Deacetylaspidospermine","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"AH",, +"perrin2883","CCC12CCCN3CCC4(c5cccc(OC)c5NC4CC1)C32","InChI=1S/C20H28N2O/c1-3-19-9-5-12-22-13-11-20(18(19)22)14-6-4-7-15(23-2)17(14)21-16(20)8-10-19/h4,6-7,16,18,21H,3,5,8-13H2,1-2H3","pKaH1",8.48,25,"C=10-4 to 10-5","Precipitation titration","Uncertain","E35",,,"Deacetylaspidospermine","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"AH",, +"perrin2883","CCC12CCCN3CCC4(c5cccc(OC)c5NC4CC1)C32","InChI=1S/C20H28N2O/c1-3-19-9-5-12-22-13-11-20(18(19)22)14-6-4-7-15(23-2)17(14)21-16(20)8-10-19/h4,6-7,16,18,21H,3,5,8-13H2,1-2H3","pKaH2",2.7,25,"C=10-1 to 10-2","E3bg","Approximate","E35",,,"Deacetylaspidospermine","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"AH",, +"perrin2886","Cc1ccn2c1[C@H](O)CC2","InChI=1S/C8H11NO/c1-6-2-4-9-5-3-7(10)8(6)9/h2,4,7,10H,3,5H2,1H3/t7-/m1/s1","pKaH1",9.51,25,"C=0.02","E3dg","Approximate","A5",,,"Desoxyretronecine","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"AH",, +"perrin2890","COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341","InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1","pKaH1",8.75,25,"κ<1.5","C1","Approximate","O1",,,"Dihydrocodeine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2893","CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5","InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1","pKaH1",9.35,25,"κ<1.5","C1","Approximate","O1",,,"Dihydromorphine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2895","CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21","InChI=1S/C16H20N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-4,7,10,13,15,17,19H,5-6,8-9H2,1H3/t10-,13-,15-/m1/s1","pKaH1",8.3,24,"C=0.002","E3dg","Uncertain","C54",,,"α-Dihydrolysergol","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin2897","CN1C=CCC1c1cccnc1","InChI=1S/C10H12N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-4,6-8,10H,5H2,1H3","pKaH1",7.07,24,"pH-dependence of distribution between t-amyl alcohol and water",,"Uncertain","B6",,,"Dihydronicotyrine","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH","24+2", +"perrin2899","CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2","InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1","pKaH1",10.91,25,"C=0.02, as hydrochloride, ""mixed"" constant","E3bg","Uncertain","C27",,,"Ecgonine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2899","CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2","InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1","pKaH1",11.15,25,"C=0.02, as hydrochloride, ""mixed"" constant",,,"K47",,,"Ecgonine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2900","COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)N2C","InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1","pKaH1",9.16,25,"C=0.02, as hydrochloride","E3bg","Approximate","C27",,,"Ecgonine methyl ester","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2901","CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21","InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1","pKaH1",8.43,15,"C=0.003 to 0.005, not corrected for overlapping pKs","O2","Uncertain","K47",,,"Emetine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2901","CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21","InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1","pKaH2",7.56,15,"C=0.003 to 0.005, not corrected for overlapping pKs","O2","Uncertain","K47",,,"Emetine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2901","CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21","InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1","pKaH1",8.22,16,"As hydrobromide","E3bh","Uncertain","M60",,,"Emetine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2902","C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1","InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1","pKaH1",6.79,,"No details",,"Uncertain","S82",,,"Ergobasin","['chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH",, +"perrin2903","C[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1","InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1","pKaH1",7.43,,"No details",,"Uncertain","S82",,,"Ergobasinin","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH",, +"perrin2904","C[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1","InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1","pKaH1",7.32,24,"C=0.002","E3dg","Uncertain","C54",,,"Ergometrinine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2905","C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1","InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1","pKaH1",6.73,24,"C=0.002","E3dg","Uncertain","C54",,,"Ergonovine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2905","C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1","InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1","pKaH1",6.8,22,"C=0.002","E, g",,"R14",,,"Ergonovine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2906","CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341","InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1","pKaH1",8.08,15,"C=0.005 to 0.01","O2","Uncertain","K47",,,"Ethylmorphine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2907","CCN1C[C@@H](C)C[C@@H](O)[C@@H]1[C@@H](C)c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C","InChI=1S/C29H43NO2/c1-6-30-16-17(2)13-27(32)28(30)19(4)22-9-10-23-24-8-7-20-14-21(31)11-12-29(20,5)26(24)15-25(23)18(22)3/h7,9-10,17,19,21,24,26-28,31-32H,6,8,11-16H2,1-5H3/t17-,19-,21-,24-,26-,27+,28-,29-/m0/s1","pKaH1",7.4,,"No details",,"Uncertain","U2",,,"N-Ethylveratramine","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2908","CC1CC(OC(=O)c2ccccc2)CC(C)(C)N1","InChI=1S/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3","pKaH1",9.35,23,"C=0.005, as hydrochloride","O2","Uncertain","S16",,,"β-Eucaine","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2909","COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314","InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1","pKaH1",8.6,23,"C=0.005, as hydrochloride","O2","Uncertain","S16",,,"Eucodal","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2910","C=C[C@@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@@]1(C(O)=Nc4ccccc41)[C@@H]32","InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13+,15+,16+,17-,19+,20+/m0/s1","pKaH1",9.79,13,"C=0.005, as hydrochloride","E3a, quinh.","Uncertain","F26",,,"Gelsemine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2911","COc1ccc2c(c1)[nH]c1c(C)nccc12","InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3","pKaH1",7.61,20,,,,"I17",,,"Harmine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2912","Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12","InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3","pKaH1",7.86,21,"In phosphate buffers","O5","Uncertain","P20",,,"Harmol","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH","21+1", +"perrin2912","Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12","InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3","pKa1",9.51,21,"In glycine buffers","O5","Uncertain","P20",,,"Harmol","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A","21+1", +"perrin2913","C[C@H]1CCN2CCC[C@@H]12","InChI=1S/C8H15N/c1-7-4-6-9-5-2-3-8(7)9/h7-8H,2-6H2,1H3/t7-,8-/m0/s1","pKaH1",11.4,27,"C=0.02","E3dg","Approximate","A5",,,"Heliotridane","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"AH",, +"perrin2915","CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341","InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1","pKaH1",7.6,23,"C=0.005, as hydrochloride","O2","Uncertain","S16",,,"Heroin","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2916","CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2","InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3","pKaH1",9.7,23,"C=0.005, as hydrobromide","O2","Uncertain","S16",,,"Homatropine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin",,"AH",, +"perrin2917","COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3","InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1","pKaH1",6.63,15,"C=0.002 to 0.009","O2","Uncertain","K47",,,"Hydrastine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2918","CN1CCc2cc3c(cc2C1O)OCO3","InChI=1S/C11H13NO3/c1-12-3-2-7-4-9-10(15-6-14-9)5-8(7)11(12)13/h4-5,11,13H,2-3,6H2,1H3","pKaH1",11.58,15,"C=0.01 to 0.04","O2","Uncertain","K47",,,"Hydrastinine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2919","CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12","InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1","pKaH1",8.87,15,"C=0.0025 to 0.005","O2","Uncertain","K47",,,"Hydroquinine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin",,"AH",, +"perrin2920","COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2O)N(C)CC[C@@]341","InChI=1S/C18H21NO4/c1-19-8-7-18-10-4-5-11(20)17(18)23-16-12(22-2)6-3-9(13(16)18)15(21)14(10)19/h3-6,10-11,14-15,17,20-21H,7-8H2,1-2H3/t10-,11-,14-,15?,17-,18-/m0/s1","pKaH1",7.12,"not_stated","As hydrochloride","E3bg","Uncertain","R3",,,"10-Hydroxycodeine","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2921","CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2","InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1","pKaH1",9.68,21,"2% solution, as sulphate","E3bg","Uncertain","B86",,,"Hyoscyamine","['manual_inconsistent']",1,,"perrin",,"AH","21+2", +"perrin2921","CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2","InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1","pKaH1",9.65,,"2% solution, as sulphate",,,"S16",,,"Hyoscyamine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2922","CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21","InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14+/m0/s1","pKaH1",3.33,24,"C=0.002","E3dg","Uncertain","C54",,,"Isolysergic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2922","CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21","InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14+/m0/s1","pKa1",8.46,24,"C=0.002","E3dg","Uncertain","C54",,,"Isolysergic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2922","CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21","InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14+/m0/s1","pKaH1",3.5,38,"C=0.002","E3dg","Uncertain","C54",,,"Isolysergic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2922","CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21","InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14+/m0/s1","pKa1",8.4,38,"C=0.002","E3dg","Uncertain","C54",,,"Isolysergic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2923","CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C","InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m0/s1","pKaH1",7.18,15,"As hydrochloride","E3bh","Uncertain","M60",,,"Isopilocarpine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2924","OC[C@H]1CCN2CCC[C@@H]12","InChI=1S/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2/t7-,8+/m1/s1","pKaH1",10.83,25.5,"C=0.02","E3dg","Approximate","A5",,,"Isoretronecanol","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH",, +"perrin2925","CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21","InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1","pKaH1",3.32,24,"C=0.002","E3dg","Uncertain","C54",,,"Lysergic acid","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2925","CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21","InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1","pKa1",7.82,24,"C=0.002","E3dg","Uncertain","C54",,,"Lysergic acid","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2925","CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21","InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1","pKaH1",3.33,38,"C=0.002","E3dg","Uncertain","C54",,,"Lysergic acid","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2925","CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21","InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1","pKa1",7.73,38,"C=0.002","E3dg","Uncertain","C54",,,"Lysergic acid","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2926","CNCC/C=C/c1cccnc1","InChI=1S/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3/b5-2+","pKb",4.05,,"No details of temp. or concn","E, h","Uncertain","C53",,,"Metanicotine","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"B",, +"perrin2928","CN1CCC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21","InChI=1S/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3/t11-,14-/m1/s1","pKaH1",8.87,24,"C=0.002","E3dg","Uncertain","C54",,,"6-Methyl ergoline","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2929","CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5","InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1","pKaH1",8.07,15,"C=0.004 to 0.009","O2","Uncertain","K47",,,"Morphine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2929","CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5","InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1","pKa1",9.85,15,"C=0.004 to 0.009","O2","Uncertain","K47",,,"Morphine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin2929","CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5","InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1","pKaH1",8.03,20,"C=0.01 to 0.03, as hydrochloride","E3",,"P16",,,"Morphine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2929","CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5","InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1","pKaH1",8.21,25,"κ<1.5","C1","Approximate","O1",,,"Morphine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2930","c1cncc(C2=NCCC2)c1","InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2","pKaH1",5.26,24,"pH-dependence of distribution between t-amyl alcohol and water",,"Uncertain","B6",,,"Myosmine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH","24+2", +"perrin2932","COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C","InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1","pKaH1",6.37,15,"C=0.0006 to 0.002","O2","Uncertain","K47",,,"Narcotine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin",,"AH",, +"perrin2932","COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C","InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1","pKaH1",4.38,55,"Rate of inversion of sucrose","Cat","Uncertain","A73",,,"Narcotine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin",,"AH",, +"perrin2932","COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C","InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1","pKaH1",5.86,24,"Rate of inversion of sucrose","E3bh","Uncertain","M60",,,"Narcotine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin",,"AH",, +"perrin2933","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH1",8.02,25,"C=0.026, as dihydrochloride","E3bh","Approximate","V15",," Other measurements: B6, K48","Nicotine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2933","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH2",3.12,25,"C=0.026, as dihydrochloride","E3bh","Approximate","V15",," Other measurements: B6, K48","Nicotine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2933","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH1",7.97,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",," Other measurements: B6, K48","Nicotine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2933","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH2",3.04,25,"C=0.01, as dihydrobromide","E3dg","Uncertain","B14",," Other measurements: B6, K48","Nicotine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2933","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH1",8.13,0,"C=0.05 to 0.1","E3bg","Approximate","F28",," Other measurements: B6, K48","Nicotine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2933","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH2",3.55,0,"C=0.5 to 1","E3bg","Uncertain","F28",," Other measurements: B6, K48","Nicotine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2933","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH1",7.94,25,"C=0.05 to 0.1","E3bg","Approximate","F28",," Other measurements: B6, K48","Nicotine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2933","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH2",3.41,25,"C=0.5 to 1","E3bg","Uncertain","F28",," Other measurements: B6, K48","Nicotine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2933","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH1",7.65,40,"C=0.05 to 0.1","E3bg","Approximate","F28",," Other measurements: B6, K48","Nicotine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2933","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH2",3.22,40,"C=0.5 to 1","E3bg","Uncertain","F28",," Other measurements: B6, K48","Nicotine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2933","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH1",8.04,15,"C=0.025 to 0.05","O2","Uncertain","K47",," Other measurements: B6, K48","Nicotine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2933","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH2",3.24,15,"C=0.025 to 0.05","O2","Uncertain","K47",," Other measurements: B6, K48","Nicotine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2933","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKb",6.05,,"No details","E, h","Uncertain","C53",," Other measurements: B6, K48","Nicotine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"B",, +"perrin2933","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH1",8,"not_stated","C=0.008","E3bg","Uncertain","N29",," Other measurements: B6, K48","Nicotine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2933","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH1",7.66,26,"C=1.33, ""mixed"" constants","E3bh","Uncertain","L60",," Other measurements: B6, K48","Nicotine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2933","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH2",2.87,26,"C=1.33, ""mixed"" constants","E3bh","Uncertain","L60",," Other measurements: B6, K48","Nicotine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2933","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH1",7.84,,"C=1.33, ""mixed"" constants",,,"S16",," Other measurements: B6, K48","Nicotine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2933","CN1CCC[C@H]1c1cccnc1","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","pKaH2",3.04,,"C=1.33, ""mixed"" constants",,,"S16",," Other measurements: B6, K48","Nicotine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2935","CN1CCCC1c1ccc[n+]([O-])c1","InChI=1S/C10H14N2O/c1-11-6-3-5-10(11)9-4-2-7-12(13)8-9/h2,4,7-8,10H,3,5-6H2,1H3","pKaH1",5,24,"pH-dependence of distribution between t-amyl alcohol and water",,"Uncertain","B6",,,"Nicotine oxide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+2", +"perrin2936","Cn1cccc1-c1cccnc1","InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3","pKaH1",4.76,24,"pH-dependence of distribution between t-amyl alcohol and water",,"Uncertain","B6",,,"Nicotyrine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH","24+2", +"perrin2939","O=C(OC1C[C@@H]2CC[C@@H](C1)N2)[C@H](CO)c1ccccc1","InChI=1S/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2/t12-,13-,15+/m0/s1","pKaH1",10.28,21,"2% solution, as oxalate","E3bg","Uncertain","B86",,,"Norhyoscyamine","['manual_inconsistent']",1,,"perrin",,"AH","21+2", +"perrin2940","c1cncc(-c2ccc[nH]2)c1","InChI=1S/C9H8N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1-7,11H","pKaH1",4.35,24,"pH-dependence of distribution between t-amyl alcohol and water",,"Uncertain","B6",,,"Nornicotyrine","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH","24+2", +"perrin2942","COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC","InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3","pKaH1",6.4,25,"C=1.5x10-5","O5","Approximate","B64",,,"Papaverine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH","25+1", +"perrin2942","COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC","InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3","pKaH1",6.13,15,"C=0.0006 to 0.003","O2","Uncertain","K47",,,"Papaverine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2942","COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC","InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3","pKb",8,,"C=0.0006 to 0.003",,,"Z1",,,"Papaverine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"B",, +"perrin2943","CC(=O)CC1CCCCN1","InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3","pKaH1",9.45,15,"C=0.007 to 0.01","O2","Uncertain","K47",,,"Pelletierine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2944","CCCCCN1C[C@@H](C)C[C@@H](O)[C@@H]1[C@@H](C)c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C","InChI=1S/C32H49NO2/c1-6-7-8-15-33-19-20(2)16-30(35)31(33)22(4)25-11-12-26-27-10-9-23-17-24(34)13-14-32(23,5)29(27)18-28(26)21(25)3/h9,11-12,20,22,24,27,29-31,34-35H,6-8,10,13-19H2,1-5H3/t20-,22-,24-,27-,29-,30+,31-,32-/m0/s1","pKaH1",7.28,,"No details",,"Uncertain","U2",,,"N-Pentylveratramine","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2945","O=c1[nH]ccc2c1cnc1ccccc12","InChI=1S/C12H8N2O/c15-12-10-7-14-11-4-2-1-3-9(11)8(10)5-6-13-12/h1-7H,(H,13,15)","pKaH1",4.01,18,"In acetate buffers","O5","Uncertain","P20",,,"Perlolidine","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH","18+1", +"perrin2945","O=c1[nH]ccc2c1cnc1ccccc12","InChI=1S/C12H8N2O/c15-12-10-7-14-11-4-2-1-3-9(11)8(10)5-6-13-12/h1-7H,(H,13,15)","pKa1",11.39,18,"In glycine buffers","O5","Uncertain","P20",,,"Perlolidine","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"A","18+1", +"perrin2946","COc1ccc(-[n+]2cc3c(=O)[nH]ccc3c3ccccc32)cc1OC","InChI=1S/C20H16N2O3/c1-24-18-8-7-13(11-19(18)25-2)22-12-16-14(9-10-21-20(16)23)15-5-3-4-6-17(15)22/h3-12H,1-2H3/p+1","pKaH1",8.54,18,,,,"M39",,,"Perloline","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH","18+3", +"perrin2947","CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C","InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1","pKaH1",8.08,15,"C=0.006 to 0.04","O2","Uncertain","K47",,,"Physostigmine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2947","CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C","InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1","pKaH2",1.96,15,"C=0.006 to 0.04","O2","Uncertain","K47",,,"Physostigmine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2949","CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C","InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1","pKaH1",6.87,30,"I=0.07","E3bg","Approximate","C51",,,"Pilocarpine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2949","CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C","InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1","pKaH1",7.05,15,"C=0.006 to 0.04","O2","Uncertain","K47",,,"Pilocarpine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2949","CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C","InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1","pKaH2",1.63,15,"C=0.006 to 0.04","O2","Uncertain","K47",,,"Pilocarpine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2949","CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C","InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1","pKaH1",7.4,18,"As hydrochloride","E3dg","Uncertain","M60",,,"Pilocarpine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2950","O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1","InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+","pKaH1",1.42,55,"Rate of inversion of sucrose","Cat","Uncertain","A73",,,"Piperine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2950","O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1","InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+","pKaH1",1.98,15,"Rate of inversion of sucrose","O2","Uncertain","K47",,,"Piperine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2951","OCC1CCN2CCC(O)C12","InChI=1S/C8H15NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h6-8,10-11H,1-5H2","pKaH1",10.2,24,"C=0.02","E3dg","Approximate","A5",,,"Platynecine","['cirpy_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2952","CCCN1C[C@@H](C)C[C@@H](O)[C@@H]1[C@@H](C)c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C","InChI=1S/C30H45NO2/c1-6-13-31-17-18(2)14-28(33)29(31)20(4)23-9-10-24-25-8-7-21-15-22(32)11-12-30(21,5)27(25)16-26(24)19(23)3/h7,9-10,18,20,22,25,27-29,32-33H,6,8,11-17H2,1-5H3/t18-,20-,22-,25-,27-,28+,29-,30-/m0/s1","pKaH1",7.2,,"No details",,"Uncertain","U2",,,"N-Propylveratramine","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2953","CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3","InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3","pKb",8.01,"not_stated","Chromatography on buffered paper",,"Uncertain","D20",,,"Protopine","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin2954","CN1C2CCC1[C@H](C(=O)O)[C@@H](O)C2","InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5?,6?,7-,8-/m0/s1","pKaH1",9.7,25,"C=0.02, as hydrochloride, ""mixed"" constant","E3bg","Approximate","C27",,,"Pseudoecgonine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2955","COC(=O)C12CCC(CC(O)C1)N2C","InChI=1S/C10H17NO3/c1-11-7-3-4-10(11,9(13)14-2)6-8(12)5-7/h7-8,12H,3-6H2,1-2H3","pKaH1",8.15,25,"C=0.02, as hydrochloride","E3bg","Approximate","C27",,,"Pseudoecgonine methyl ester","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH",, +"perrin2956","CN1[C@@H]2CC[C@H]1C[C@H](O)C2","InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-","pKaH1",9.86,25,"I=0.0006","E3d","Approximate","G7",,,"Pseudotropine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin",,"AH",, +"perrin2956","CN1[C@@H]2CC[C@H]1C[C@H](O)C2","InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-","pKaH1",10.26,25,"C=0.05","E3d","Approximate","S56",,,"Pseudotropine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin",,"AH",, +"perrin2956","CN1[C@@H]2CC[C@H]1C[C@H](O)C2","InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-","pKaH1",10.4,15,"C=0.03 to 0.04","O2","Uncertain","K47",,,"Pseudotropine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin",,"AH",, +"perrin2957","C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12","InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1","pKaH1",8.77,15,"C=0.006 to 0.01","O2","Uncertain","K47",,,"Quinidine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin",,"AH",, +"perrin2957","C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12","InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1","pKaH2",4.2,15,"C=0.006 to 0.01","O2","Uncertain","K47",,,"Quinidine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin",,"AH",, +"perrin2957","C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12","InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1","pKaH2",4.12,55,"Rate of inversion of sucrose","Cat","Uncertain","A73",,,"Quinidine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin",,"AH",, +"perrin2958","C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12","InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1","pKaH1",8.34,20,"I=0.002","E3b","Approximate","C30",,,"Quinine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2958","C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12","InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1","pKaH2",4.21,20,"I=0.02, ""mixed"" constant","E3b","Uncertain","C30",,,"Quinine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2958","C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12","InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1","pKaH1",8.4,30,"I=0.1, ""mixed"" constants","E3bg","Uncertain","I6",,,"Quinine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2958","C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12","InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1","pKaH2",4.32,30,"I=0.1, ""mixed"" constants","E3bg","Approximate","I6",,,"Quinine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2958","C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12","InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1","pKaH2",4.33,30,"I=0.1, ""mixed"" constant","O5","Approximate","I6",,,"Quinine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2958","C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12","InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1","pKaH1",8.23,15,"C=0.003 to 0.01","O2","Uncertain","K47",,,"Quinine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2958","C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12","InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1","pKaH2",4.5,15,"C=0.003 to 0.01","O2","Uncertain","K47",,,"Quinine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2958","C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12","InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1","pKaH(unknown)",5.29,55,"Rate of inversion of sucrose","Cat","Uncertain","A73",,,"Quinine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2958","C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12","InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1","pKaH1",8.52,25,"C=0.001, as hydrochloride","E3bg","Approximate","B130",,,"Quinine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2958","C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12","InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1","pKaH2",4.13,25,"C=0.001, as hydrochloride","E3bg","Approximate","B130",,,"Quinine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2958","C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12","InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1","pKb2",9.4,"not_stated","C=3x10-4, pH-dependence of fluorescence intensity",,"Uncertain","E19",,,"Quinine","['manual_inconsistent']",1,,"perrin",,"B",, +"perrin2959","C[C@H]1CCN2CC[C@@H](O)[C@@H]12","InChI=1S/C8H15NO/c1-6-2-4-9-5-3-7(10)8(6)9/h6-8,10H,2-5H2,1H3/t6-,7+,8+/m0/s1","pKaH1",10.88,24.5,"C=0.02","E3dg","Approximate","A5",,,"Retronecanol","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"AH",, +"perrin2960","OCC1=CCN2CC[C@@H](O)[C@@H]12","InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1","pKaH1",8.88,26,"C=0.02","E3dg","Approximate","A5",,,"Retronecine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2961","CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12","InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1","pKaH1",7.55,"not_stated","As hydrobromide","E3dg","Uncertain","G6",,,"Scopolamine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2961","CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12","InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1","pKaH1",8.15,20,"C=0.01 to 0.03, as hydrobromide","E3",,"P16",,,"Scopolamine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2961","CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12","InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1","pKaH1",7.62,21,"2% solution, as hydrobromide","E3bg","Uncertain","B86",,,"Scopolamine","['manual_inconsistent']",1,,"perrin",,"AH","21+2", +"perrin2961","CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12","InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1","pKaH1",7.55,23,"C=0.005, as hydrochloride","O2","Uncertain","S16",,,"Scopolamine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2962","CN1[C@H]2C[C@H]3C[C@H]1[C@H](O3)[C@H]2O","InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4-,5-,6-,7-,8-/m0/s1","pKaH1",8.2,"not_stated","As nitrate","E3dg","Uncertain","G6",,,"Scopoline","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2963","c1ccc2c3ccn4cc5c(cc4c-3nc2c1)CCCC5","InChI=1S/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2","pKaH1",10.6,18,"As hydrochloride","E3b","Uncertain","P48",,,"Sempervirine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2964","C[C@H]1CC[C@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1","InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1","pKaH1",7.54,15,"C=0.0005 to 0.001","O2","Uncertain","K47",,,"Solanine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2965","C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1","InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1","pKaH1",11.96,15,"C=0.003 to 0.01","O2","Uncertain","K47",,,"Sparteine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin",,"AH",, +"perrin2965","C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1","InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1","pKaH2",4.8,15,"C=0.003 to 0.01","O2","Uncertain","K47",,,"Sparteine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin",,"AH",, +"perrin2966","CCC(C)(CN(C)C)OC(=O)c1ccccc1","InChI=1S/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3","pKaH1",7.9,23,"C=0.005, as hydrochloride","O2","Uncertain","S16",,,"Stovaine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2967","O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46","InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1","pKaH1",8.26,25,"C=10-4 to 10-5","E3bg","Approximate","E35",,,"Strychnine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2967","O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46","InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1","pKaH1",8.2,15,"C=0.002 to 0.02","O2","Uncertain","K47",,,"Strychnine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2967","O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46","InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1","pKaH2",2.5,15,"C=0.002 to 0.02","O2","Uncertain","K47",,,"Strychnine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2970","COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12","InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1","pKaH1",10.55,"not_stated","As nitrate","E3b","Uncertain","S21",,,"Tetrahydroserpentine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin",,"AH",, +"perrin2971","COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1","pKaH1",8.15,15,"C=0.003 to 0.005","O2","Uncertain","K47",,,"Thebaine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2972","Cn1cnc2c1c(=O)[nH]c(=O)n2C","InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)","pKaH1",1.08,55,"Rate of inversion of sucrose","Cat","Uncertain","A73",,,"Theobromine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2972","Cn1cnc2c1c(=O)[nH]c(=O)n2C","InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)","pKaH1","<1",25,"Rate of inversion of sucrose","O5","Uncertain","T16",,,"Theobromine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2972","Cn1cnc2c1c(=O)[nH]c(=O)n2C","InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)","pKa1",10,25,"Rate of inversion of sucrose","O5","Uncertain","T16",,,"Theobromine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2972","Cn1cnc2c1c(=O)[nH]c(=O)n2C","InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)","pKa1",9.9,18,"Rate of inversion of sucrose","E3bh","Uncertain","O3",,,"Theobromine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","18+0.5", +"perrin2973","Cn1c(=O)c2[nH]cnc2n(C)c1=O","InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)","pKaH1","<1",25,,"O5","Uncertain","T16",,,"Theophylline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2973","Cn1c(=O)c2[nH]cnc2n(C)c1=O","InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)","pKa1",8.6,25,,"O5","Uncertain","T16",,,"Theophylline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2973","Cn1c(=O)c2[nH]cnc2n(C)c1=O","InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)","pKa1",8.6,18,,"E3bh","Uncertain","O3",,,"Theophylline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","18+0.5", +"perrin2974","CC(C)=CCn1cnc2ncnc(N)c21","InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-10-8(15)9(11)12-5-13-10/h3,5-6H,4H2,1-2H3,(H2,11,12,13)","pKaH1",6,,"No details +Some pKs of substituted triacanthines in 50% dimethyl formamide are also given","O","Uncertain","L18",,,"Triacanthine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2975","CN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2","InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?","pKaH1",9.88,15,"C=0.005 to 0.01","O2","Uncertain","K47",,,"Tropacocaine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin2976","CN1[C@@H]2CC[C@H]1C[C@@H](O)C2","InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+","pKaH1",10.33,25,"I=0.0007","E3d","Approximate","G7",,,"Tropine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin",,"AH",, +"perrin2976","CN1[C@@H]2CC[C@H]1C[C@@H](O)C2","InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+","pKaH1",11.02,25,"C=0.05","E3d","Uncertain","S56",,,"Tropine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin",,"AH",, +"perrin2977","Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C","InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1","pKaH1",7.49,,"No details",,"Uncertain","U2",,,"Veratramine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2978","COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O","InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1","pKaH1",7.45,23,"C=0.005, as hydrochloride","O2","Uncertain","S16",,,"Yohimbine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2978","COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O","InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1","pKaH2",3,23,"C=0.005, as hydrochloride","O2","Uncertain","S16",,,"Yohimbine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.345,25,"(c)","E1a","Reliable","B25",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.87,25,"(c)","E1a","Reliable","B25",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.35,20,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)","E1a","Reliable","N27",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",10.006,20,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)","E1a","Reliable","N27",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.34,25,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)","E1a","Reliable","N27",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.87,25,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)","E1a","Reliable","N27",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.332,30,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)","E1a","Reliable","N27",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.74,30,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)","E1a","Reliable","N27",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.327,35,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)","E1a","Reliable","N27",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.615,35,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)","E1a","Reliable","N27",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.324,40,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)","E1a","Reliable","N27",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.494,40,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)","E1a","Reliable","N27",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.322,45,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)","E1a","Reliable","N27",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.378,45,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)","E1a","Reliable","N27",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.426,1,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",10.586,1,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.383,12.5,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",10.225,12.5,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.348,25,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.866,25,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.33,37.5,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.548,37.5,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.332,50,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.256,50,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.4,25,"C=0.1, ""mixed"" constants","E3bh","Approximate","C41",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.75,25,"C=0.1, ""mixed"" constants","E3bh","Approximate","C41",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.27,0,"C=0.018","E3dh","Approximate","B90",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",10.51,0,"C=0.018","E3dh","Approximate","B90",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.29,20,"C=0.018","E3dh","Approximate","B90",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.87,20,"C=0.018","E3dh","Approximate","B90",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.19,20,"C=0.01","E3bg","Uncertain","A12",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",10,20,"C=0.01","E3bg","Approximate","A12",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.86,25.15,"Corrected from I=0.15(KNO3)","E3bg","Approximate","T3",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.24,25,"I=0.11 (mainly NaClO4), concentration constant, -logf+/- taken=0.10, C=0.05","O4","Approximate","H67",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin2979","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.73,25,"As above, but in D2O, taking pK of thymol blue in D2O=2.05","O4","Approximate","H67",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61","Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",,"D2O" +"perrin2980","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKaH1",3.3,25,"LL=DD configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2980","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKa1",8.14,25,"LL=DD configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin2980","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKaH1",3.12,25,"LD configuration +The same values are reported at 25 deg. C and I=0.15(KNO3): see ref. L42","E3bg","Approximate","E22",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH","25 (assumed)", +"perrin2980","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKa1",8.3,25,"LD configuration +The same values are reported at 25 deg. C and I=0.15(KNO3): see ref. L42","E3bg","Approximate","E22",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A","25 (assumed)", +"perrin2980","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKaH1",3.17,,"No details",,,"S47",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2980","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKa1",8.42,,"No details",,,"S47",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin2980","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKaH1",3.221,20,"C=0.06, I=0.1(NaCl), “mixed” constants","E3bh","Approximate","T9",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2980","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKa1",8.337,20,"C=0.06, I=0.1(NaCl), “mixed” constants","E3bh","Approximate","T9",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin2980","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKa1",8.55,25,"C=0.02","E3bg","Approximate","P19",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin2981","C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1","pKaH1",3.39,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2981","C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1","pKa1",8.03,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2981","C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1","pKaH1",3.37,25,"LLD configuration","E3bg","Approximate","E22",,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25 (assumed)", +"perrin2981","C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1","pKa1",8.05,25,"LLD configuration","E3bg","Approximate","E22",,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","25 (assumed)", +"perrin2981","C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1","pKaH1",3.31,25,"LDL configuration","E3bg","Approximate","E22",,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25 (assumed)", +"perrin2981","C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1","pKa1",8.13,25,"LDL configuration","E3bg","Approximate","E22",,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","25 (assumed)", +"perrin2981","C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1","pKaH1",3.37,25,"DLL configuration","E3bg","Approximate","E22",,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25 (assumed)", +"perrin2981","C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1","pKa1",8.06,25,"DLL configuration","E3bg","Approximate","E22",,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","25 (assumed)", +"perrin2981","C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1","pKaH1",3.39,25,"DDD configuration","E3bg","Approximate","E22",,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25 (assumed)", +"perrin2981","C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1","pKa1",8.06,25,"DDD configuration","E3bg","Approximate","E22",,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","25 (assumed)", +"perrin2982","C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1","pKaH1",3.42,25,"LLLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2982","C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1","pKa1",7.94,25,"LLLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2982","C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1","pKaH1",3.24,25,"LLDL configuration","E3bg","Approximate","E22",,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25 (assumed)", +"perrin2982","C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1","pKa1",7.93,25,"LLDL configuration","E3bg","Approximate","E22",,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","25 (assumed)", +"perrin2982","C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1","pKaH1",3.22,25,"LDLL configuration","E3bg","Approximate","E22",,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25 (assumed)", +"perrin2982","C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1","pKa1",7.99,25,"LDLL configuration","E3bg","Approximate","E22",,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","25 (assumed)", +"perrin2982","C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1","pKaH1",3.42,25,"DLLL configuration","E3bg","Approximate","E22",,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25 (assumed)", +"perrin2982","C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1","pKa1",7.99,25,"DLLL configuration","E3bg","Approximate","E22",,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","25 (assumed)", +"perrin2983","C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1","pKaH2",3.15,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2983","C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1","pKaH1",7.65,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2983","C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1","pKa1",10.3,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2983","C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1","pKaH2",3.29,25,"LLD configuration","E3bg","Approximate","E22",,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25 (assumed)", +"perrin2983","C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1","pKaH1",7.84,25,"LLD configuration","E3bg","Approximate","E22",,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25 (assumed)", +"perrin2983","C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1","pKa1",10.49,25,"LLD configuration","E3bg","Approximate","E22",,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","25 (assumed)", +"perrin2983","C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1","pKaH1",8.23,25,"I=2 (KBr), ""mixed"" constant","E3bg","Uncertain","G60",,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2983","C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1","pKa1",10.81,25,"I=2 (KBr), ""mixed"" constant","E3bg","Uncertain","G60",,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2983","C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1","pKaH1",7.98,35,"I=2 (KBr), ""mixed"" constant","E3bg","Uncertain","G60",,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2983","C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1","pKa1",10.5,35,"I=2 (KBr), ""mixed"" constant","E3bg","Uncertain","G60",,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2987","CCN[C@@H](C)C(=O)O","InChI=1S/C5H11NO2/c1-3-6-4(2)5(7)8/h4,6H,3H2,1-2H3,(H,7,8)/t4-/m0/s1","pKaH1",2.22,25,"C=0.1, ""mixed"" constants","E3bh","Approximate","C41",,,"alanine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2987","CCN[C@@H](C)C(=O)O","InChI=1S/C5H11NO2/c1-3-6-4(2)5(7)8/h4,6H,3H2,1-2H3,(H,7,8)/t4-/m0/s1","pKa1",10.22,25,"C=0.1, ""mixed"" constants","E3bh","Approximate","C41",,,"alanine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2988","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",3.1364,5,"(m) I=0.005 to 0.0510","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2988","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",3.14,10,"(m) I=0.005 to 0.0510","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2988","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",3.1424,15,"(m) I=0.005 to 0.0510","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2988","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",3.146,20,"(m) I=0.005 to 0.0510","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2988","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",3.1532,25,"(m) I=0.005 to 0.0510","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2988","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",3.1613,30,"(m) I=0.005 to 0.0510","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2988","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",3.1706,35,"(m) I=0.005 to 0.0510","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2988","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",3.1792,40,"(m) I=0.005 to 0.0510","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2988","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",3.191,45,"(m) I=0.005 to 0.0510","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2988","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",3.203,50,"(m) I=0.005 to 0.0510","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2988","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",3.17,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2988","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKa1",8.23,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin2988","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",2.97,0,"C=0.018","E3dh","Approximate","B90",,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2988","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKa1",9.01,0,"C=0.018","E3dh","Approximate","B90",,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin2988","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",3.01,20,"C=0.018","E3dh","Approximate","B90",,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2988","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKa1",8.4,20,"C=0.018","E3dh","Approximate","B90",,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin2988","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",3.15,,"No details",,,"S47",,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2988","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKa1",8.25,,"No details",,,"S47",,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin2988","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",3.34,25,"I=0.1(NaCl), ""mixed"" constant","E3bg","Approximate","B63",,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2988","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKa1",8.19,25,"I=0.1(NaCl), ""mixed"" constant","E3bg","Approximate","B63",,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin2988","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKa1",8.21,25,"C=0.02","E3bg","Approximate","P19",,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin2989","C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O","InChI=1S/C8H15N3O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3,9H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1","pKaH1",3.38,25,"LL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",,,"alanine, glycylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2989","C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O","InChI=1S/C8H15N3O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3,9H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1","pKa1",8.1,25,"LL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",,,"alanine, glycylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2989","C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O","InChI=1S/C8H15N3O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3,9H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1","pKaH1",3.3,25,"LD configuration","E3bg","Approximate","E22",,,"alanine, glycylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25 (assumed)", +"perrin2989","C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O","InChI=1S/C8H15N3O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3,9H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1","pKa1",8.17,25,"LD configuration","E3bg","Approximate","E22",,,"alanine, glycylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","25 (assumed)", +"perrin2990","C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O","InChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1","pKaH2",3.22,25,"LL configuration, C I=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",,,"alanine, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2990","C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O","InChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1","pKaH1",7.62,25,"LL configuration, C I=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",,,"alanine, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2990","C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O","InChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1","pKa1",10.7,25,"LL configuration, C I=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",,,"alanine, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2992","CN[C@@H](C)C(=O)O","InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1","pKaH1",2.22,25,"C=0.1, ""mixed"" constants","E3bh","Approximate","C41",,,"alanine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin2992","CN[C@@H](C)C(=O)O","InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1","pKa1",10.19,25,"C=0.1, ""mixed"" constants","E3bh","Approximate","C41",,,"alanine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin2993","CCCN[C@@H](C)C(=O)O","InChI=1S/C6H13NO2/c1-3-4-7-5(2)6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1","pKaH1",2.21,25,"C=0.1, ""mixed"" constants","E3bh","Approximate","C41",,,"alanine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2993","CCCN[C@@H](C)C(=O)O","InChI=1S/C6H13NO2/c1-3-4-7-5(2)6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1","pKa1",10.19,25,"C=0.1, ""mixed"" constants","E3bh","Approximate","C41",,,"alanine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2994","N[C@@H](Cc1ccccn1)C(=O)O","InChI=1S/C8H10N2O2/c9-7(8(11)12)5-6-3-1-2-4-10-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1","pKaH2",1.37,23,"C=0.013 to 0.04, ""mixed"" constants","E3bg","Uncertain","N26",,,"alanine, β-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2994","N[C@@H](Cc1ccccn1)C(=O)O","InChI=1S/C8H10N2O2/c9-7(8(11)12)5-6-3-1-2-4-10-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1","pKaH1",4.02,23,"C=0.013 to 0.04, ""mixed"" constants","E3bg","Uncertain","N26",,,"alanine, β-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2994","N[C@@H](Cc1ccccn1)C(=O)O","InChI=1S/C8H10N2O2/c9-7(8(11)12)5-6-3-1-2-4-10-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1","pKa1",9.22,23,"C=0.013 to 0.04, ""mixed"" constants","E3bg","Uncertain","N26",,,"alanine, β-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2995","N[C@@H](Cc1cccnc1)C(=O)O","InChI=1S/C8H10N2O2/c9-7(8(11)12)4-6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)/t7-/m0/s1","pKaH2",1.77,23,"C=0.03 to 0.01, ""mixed"" constant","E3bg","Uncertain","N26",,,"alanine, β-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2995","N[C@@H](Cc1cccnc1)C(=O)O","InChI=1S/C8H10N2O2/c9-7(8(11)12)4-6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)/t7-/m0/s1","pKaH1",4.64,23,"C=0.03 to 0.01, ""mixed"" constant","E3bg","Uncertain","N26",,,"alanine, β-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2995","N[C@@H](Cc1cccnc1)C(=O)O","InChI=1S/C8H10N2O2/c9-7(8(11)12)4-6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)/t7-/m0/s1","pKa1",9.1,23,"C=0.03 to 0.01, ""mixed"" constant","E3bg","Uncertain","N26",,,"alanine, β-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin2996","N[C@@H](Cc1ccncc1)C(=O)O","InChI=1S/C8H10N2O2/c9-7(8(11)12)5-6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1","pKaH1",4.85,23,"Insufficient details","E3bg","Uncertain","N26",,,"alanine, β-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin2997","CCOC(=O)[C@H](C)N","InChI=1S/C5H11NO2/c1-3-8-5(7)4(2)6/h4H,3,6H2,1-2H3/t4-/m0/s1","pKaH1",7.74,25,"C=0.024, as hydrochloride","E3bh","Approximate","E5",,,"α-Alanine ethyl ester","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2997","CCOC(=O)[C@H](C)N","InChI=1S/C5H11NO2/c1-3-8-5(7)4(2)6/h4H,3,6H2,1-2H3/t4-/m0/s1","pKaH1",7.8,,"C=0.024, as hydrochloride",,,"C43",,,"α-Alanine ethyl ester","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2998","C[C@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1","pKaH1",2.178,1,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results",,"Allothreonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2998","C[C@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1","pKa1",9.774,1,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results",,"Allothreonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2998","C[C@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1","pKaH1",2.138,12.5,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results",,"Allothreonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2998","C[C@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1","pKa1",9.432,12.5,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results",,"Allothreonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2998","C[C@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1","pKaH1",2.108,25,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results",,"Allothreonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2998","C[C@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1","pKa1",9.096,25,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results",,"Allothreonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2998","C[C@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1","pKaH1",2.09,37.5,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results",,"Allothreonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2998","C[C@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1","pKa1",8.796,37.5,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results",,"Allothreonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2998","C[C@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1","pKaH1",2.086,50,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results",,"Allothreonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2998","C[C@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1","pKa1",8.52,50,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results",,"Allothreonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2998","C[C@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1","pKaH1",2.11,25,"I=0.1(NaCl), concentration constants","E3bg","Approximate","V11",,,"Allothreonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin2998","C[C@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1","pKa1",9.01,25,"I=0.1(NaCl), concentration constants","E3bg","Approximate","V11",,,"Allothreonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin2999","CO[C@@H](C)[C@H](N)C(=O)O","InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4-/m0/s1","pKaH1",1.92,25,"I=0.1(NaCl), concentration constants","E3bg","Approximate","V11",,,"allothreonine, O-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin2999","CO[C@@H](C)[C@H](N)C(=O)O","InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4-/m0/s1","pKa1",8.9,25,"I=0.1(NaCl), concentration constants","E3bg","Approximate","V11",,,"allothreonine, O-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3000","NCC(=O)CC(=O)O","InChI=1S/C4H7NO3/c5-2-3(6)1-4(7)8/h1-2,5H2,(H,7,8)","pKaH1",2.9,24,"As hydrochloride, ""mixed"" constants","E3bg","Uncertain","N15",,,"γ-Aminoacetoacetic acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3000","NCC(=O)CC(=O)O","InChI=1S/C4H7NO3/c5-2-3(6)1-4(7)8/h1-2,5H2,(H,7,8)","pKa1",8.3,24,"As hydrochloride, ""mixed"" constants","E3bg","Uncertain","N15",,,"γ-Aminoacetoacetic acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3001","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.087,20,"I=0.1 (KCl), concentration constants","E1d","Approximate","S36",," Other measurements: B62, H3, V1","2-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3001","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.804,20,"I=0.1 (KCl), concentration constants","E1d","Approximate","S36",," Other measurements: B62, H3, V1","2-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3001","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.108,25,"I=0.1 (KCl), concentration constants","E",,"L63",," Other measurements: B62, H3, V1","2-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3001","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.946,25,"I=0.1 (KCl), concentration constants","E",,"L63",," Other measurements: B62, H3, V1","2-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3001","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.05,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4","Approximate","K23",," Other measurements: B62, H3, V1","2-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3001","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.95,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4","Approximate","K23",," Other measurements: B62, H3, V1","2-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3001","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.14,"not_stated","C=0.02, I=0.003 to 2(NaCl)","O5","Uncertain","L53",," Other measurements: B62, H3, V1","2-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3001","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.8,"not_stated","C=0.02, I=0.003 to 2(NaCl)","O5","Uncertain","L53",," Other measurements: B62, H3, V1","2-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3002","CN(C)c1ccccc1C(=O)O","InChI=1S/C9H11NO2/c1-10(2)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)","pKaH1",1.4,25,"C=0.04","E3bh","Uncertain","E8",,,"2-Aminobenzoic acid, N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3002","CN(C)c1ccccc1C(=O)O","InChI=1S/C9H11NO2/c1-10(2)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)","pKa1",8.49,25,"C=0.04","E3bh","Approximate","E8",,,"2-Aminobenzoic acid, N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A","25 (assumed)", +"perrin3003","Nc1c(O)cccc1C(=O)O","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","pKa1",5.192,20,"C=0.001","E3bg","Approximate","P22",,,"2-Aminobenzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3003","Nc1c(O)cccc1C(=O)O","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","pKa2",10.118,20,"C=0.001","E3bg","Approximate","P22",,,"2-Aminobenzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3003","Nc1c(O)cccc1C(=O)O","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","pKaH1","~2.5",20,"C=0.001","E3bg","Uncertain","S49",,,"2-Aminobenzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3003","Nc1c(O)cccc1C(=O)O","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","pKa1",5.19,20,"C=0.001","E3bg","Approximate","S49",,,"2-Aminobenzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3003","Nc1c(O)cccc1C(=O)O","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","pKa2",10.1,20,"C=0.001","E3bg","Approximate","S49",,,"2-Aminobenzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3004","CNc1ccccc1C(=O)O","InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)","pKaH1",1.97,25,,"Cat","Uncertain","C57",,,"2-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3004","CNc1ccccc1C(=O)O","InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)","pKa1",5.34,25,,"C1","Uncertain","C57",,,"2-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3005","NNC(=O)c1ccccc1N","InChI=1S/C7H9N3O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,8-9H2,(H,10,11)","pKaH2",1.85,25,"Insufficient detail","E3b","Uncertain","C4",,,"2-Aminobenzoic acid hydrazide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3005","NNC(=O)c1ccccc1N","InChI=1S/C7H9N3O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,8-9H2,(H,10,11)","pKaH1",3.47,25,"Insufficient detail","E3b","Uncertain","C4",,,"2-Aminobenzoic acid hydrazide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3005","NNC(=O)c1ccccc1N","InChI=1S/C7H9N3O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,8-9H2,(H,10,11)","pKa1",12.8,25,"Insufficient detail","E3b","Uncertain","C4",,,"2-Aminobenzoic acid hydrazide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3006","Nc1cccc(C(=O)O)c1","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.94,25,"m=0.03","E3bh","Approximate","C40",," Other measurements: H3, V1","3-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3006","Nc1cccc(C(=O)O)c1","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.72,25,"m=0.03","E3bh","Approximate","C40",," Other measurements: H3, V1","3-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3006","Nc1cccc(C(=O)O)c1","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",3.08,25,"C=8x10-4, I=0.016","O5","Approximate","B145",," Other measurements: H3, V1","3-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3006","Nc1cccc(C(=O)O)c1","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.77,25,"C=8x10-4, I=0.016","O5","Approximate","B145",," Other measurements: H3, V1","3-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3006","Nc1cccc(C(=O)O)c1","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",3.07,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4","Approximate","K23",," Other measurements: H3, V1","3-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3006","Nc1cccc(C(=O)O)c1","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.73,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4","Approximate","K23",," Other measurements: H3, V1","3-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3006","Nc1cccc(C(=O)O)c1","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",3.124,25,"C=0.02, I=0.003 to 2(NaCl)","E",,"L63",," Other measurements: H3, V1","3-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3006","Nc1cccc(C(=O)O)c1","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.744,25,"C=0.02, I=0.003 to 2(NaCl)","E",,"L63",," Other measurements: H3, V1","3-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3006","Nc1cccc(C(=O)O)c1","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",3.168,20,"I=0.1 (KCl), concentration constants","E1d","Approximate","S36",," Other measurements: H3, V1","3-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3006","Nc1cccc(C(=O)O)c1","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.631,20,"I=0.1 (KCl), concentration constants","E1d","Approximate","S36",," Other measurements: H3, V1","3-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3007","CN(C)c1cccc(C(=O)O)c1","InChI=1S/C9H11NO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)","pKaH1",3.29,25,,"Cat","Uncertain","C57",,,"3-Aminobenzoic acid, N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3007","CN(C)c1cccc(C(=O)O)c1","InChI=1S/C9H11NO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)","pKa1",5.1,25,,"C1","Uncertain","C57",,,"3-Aminobenzoic acid, N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3008","CNc1cccc(C(=O)O)c1","InChI=1S/C8H9NO2/c1-9-7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)","pKaH1",3.08,25,,"Cat","Uncertain","C57",,,"3-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3008","CNc1cccc(C(=O)O)c1","InChI=1S/C8H9NO2/c1-9-7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)","pKa1",5.1,25,,"C1","Uncertain","C57",,,"3-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3009","NNC(=O)c1cccc(N)c1","InChI=1S/C7H9N3O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)","pKaH2",2.57,25,"Insufficient detail","E3b","Uncertain","C4",,,"3-Aminobenzoic acid hydrazide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3009","NNC(=O)c1cccc(N)c1","InChI=1S/C7H9N3O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)","pKaH1",3.75,25,"Insufficient detail","E3b","Uncertain","C4",,,"3-Aminobenzoic acid hydrazide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3009","NNC(=O)c1cccc(N)c1","InChI=1S/C7H9N3O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)","pKa1",12.45,25,"Insufficient detail","E3b","Uncertain","C4",,,"3-Aminobenzoic acid hydrazide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3010","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.501,25,"I=0.005 to 0.03 (K1), 0.01 to 0.06 (K2)","E1cg","Reliable","D31",," Other measurements: B47, F6, H3, L53, P56, V1","4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3010","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.874,25,"I=0.005 to 0.03 (K1), 0.01 to 0.06 (K2)","E1cg","Reliable","D31",," Other measurements: B47, F6, H3, L53, P56, V1","4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3010","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.45,25,"C=8x10-5","O1","Approximate","R23",," Other measurements: B47, F6, H3, L53, P56, V1","4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3010","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.85,25,"C=8x10-5","O1","Approximate","R23",," Other measurements: B47, F6, H3, L53, P56, V1","4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3010","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.504,26,"C=7x10-5","O6","Approximate","K40",," Other measurements: B47, F6, H3, L53, P56, V1","4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","26+1", +"perrin3010","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.6,20,"C=0.025","E3bg","Approximate","A36",," Other measurements: B47, F6, H3, L53, P56, V1","4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3010","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.88,20,"C=0.025","E3bg","Approximate","A36",," Other measurements: B47, F6, H3, L53, P56, V1","4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3010","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.537,20,"I=0.1 (KCl), concentration constants","E1d","Approximate","S36",," Other measurements: B47, F6, H3, L53, P56, V1","4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3010","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.699,20,"I=0.1 (KCl), concentration constants","E1d","Approximate","S36",," Other measurements: B47, F6, H3, L53, P56, V1","4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3010","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.413,25,"I=0.1 (KCl), concentration constants","E",,"L63",," Other measurements: B47, F6, H3, L53, P56, V1","4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3010","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.853,25,"I=0.1 (KCl), concentration constants","E",,"L63",," Other measurements: B47, F6, H3, L53, P56, V1","4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3010","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.38,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4","Approximate","K23",," Other measurements: B47, F6, H3, L53, P56, V1","4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3010","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.89,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4","Approximate","K23",," Other measurements: B47, F6, H3, L53, P56, V1","4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3010","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.74,70,"I=0.1, ""mixed"" constant","E1cg","Approximate","W34",," Other measurements: B47, F6, H3, L53, P56, V1","4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3010","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.72,85,"I=0.1, ""mixed"" constant","E1cg","Approximate","W34",," Other measurements: B47, F6, H3, L53, P56, V1","4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3011","CN(C)c1ccc(C(=O)O)cc1","InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)","pKaH1",2.51,25,,"Cat.","Uncertain","J13",,,"4-Aminobenzoic acid, N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3011","CN(C)c1ccc(C(=O)O)cc1","InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)","pKa1",5.03,25,,"C1","Uncertain","J13",,,"4-Aminobenzoic acid, N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3012","CNc1ccc(C(=O)O)cc1","InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)","pKaH1",2.22,25,,"Cat.","Uncertain","J13",,,"4-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3012","CNc1ccc(C(=O)O)cc1","InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)","pKa1",5.04,25,,"C1","Uncertain","J13",,,"4-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3013","NNC(=O)c1ccc(N)cc1","InChI=1S/C7H9N3O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)","pKaH1",2.05,25,"Insufficient detail","E3b","Uncertain","C4",,,"4-Aminobenzoic acid hydrazide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3013","NNC(=O)c1ccc(N)cc1","InChI=1S/C7H9N3O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)","pKa1",3.56,25,"Insufficient detail","E3b","Uncertain","C4",,,"4-Aminobenzoic acid hydrazide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3014","NCCCCP(=O)(O)O","InChI=1S/C4H12NO3P/c5-3-1-2-4-9(6,7)8/h1-5H2,(H2,6,7,8)","pKaH1",2.55,,"C=0.1, “mixed” constants","E3bg","Uncertain","C22, R37",,,"4-Aminobutylphosphonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3014","NCCCCP(=O)(O)O","InChI=1S/C4H12NO3P/c5-3-1-2-4-9(6,7)8/h1-5H2,(H2,6,7,8)","pKa1",7.55,,"C=0.1, “mixed” constants","E3bg","Uncertain","C22, R37",,,"4-Aminobutylphosphonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3014","NCCCCP(=O)(O)O","InChI=1S/C4H12NO3P/c5-3-1-2-4-9(6,7)8/h1-5H2,(H2,6,7,8)","pKa2",10.9,,"C=0.1, “mixed” constants","E3bg","Uncertain","C22, R37",,,"4-Aminobutylphosphonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3015","NCCCCS(=O)(=O)O","InChI=1S/C4H11NO3S/c5-3-1-2-4-9(6,7)8/h1-5H2,(H,6,7,8)","pKaH1",10.65,"not_stated","I approx. 0.05","E3bg","Uncertain","R36",,,"4-Aminobutylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3016","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKaH1",2.334,1,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","2-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3016","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKa1",10.53,1,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","2-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3016","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKaH1",2.31,12.5,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","2-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3016","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKa1",10.18,12.5,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","2-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3016","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKaH1",2.286,25,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","2-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3016","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKa1",9.83,25,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","2-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3016","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKaH1",2.288,37.5,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","2-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3016","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKa1",9.518,37.5,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","2-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3016","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKaH1",2.297,50,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","2-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3016","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKa1",9.234,50,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","2-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3016","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKaH1",2.55,25,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",,,"C61",," For calculation of thermodynamic quantities from these results see ref. C45","2-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3016","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKa1",9.6,25,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",,,"C61",," For calculation of thermodynamic quantities from these results see ref. C45","2-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3016","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKaH1",2.27,25,"I=0.1(NaCl), concentration constants","E3bg","Approximate","V11",," For calculation of thermodynamic quantities from these results see ref. C45","2-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3016","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKa1",9.68,25,"I=0.1(NaCl), concentration constants","E3bg","Approximate","V11",," For calculation of thermodynamic quantities from these results see ref. C45","2-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3020","NC(CC(F)(F)F)C(=O)O","InChI=1S/C4H6F3NO2/c5-4(6,7)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)","pKaH1",1.6,25,"I=0.05","E1cg","Uncertain","W5",,,"2-Aminobutyric acid, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3020","NC(CC(F)(F)F)C(=O)O","InChI=1S/C4H6F3NO2/c5-4(6,7)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)","pKa1",8.171,25,"I=0.05","E1cg","Reliable","W5",,,"2-Aminobutyric acid, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","25 (assumed)", +"perrin3021","CCOC(=O)C(N)CC","InChI=1S/C6H13NO2/c1-3-5(7)6(8)9-4-2/h5H,3-4,7H2,1-2H3","pKaH1","7.48 to 7.70",25,"C=0.018 to 0.076, as hydrochloride","E3bh","Uncertain","E5",,,"2-Amino-n-butyric acid ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3022","NC(CC(=O)O)C(F)(F)F","InChI=1S/C4H6F3NO2/c5-4(6,7)2(8)1-3(9)10/h2H,1,8H2,(H,9,10)","pKaH1",2.76,25,"I=0.05","E1cg","Approximate","W5",,,"3-Aminobutyric acid, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3022","NC(CC(=O)O)C(F)(F)F","InChI=1S/C4H6F3NO2/c5-4(6,7)2(8)1-3(9)10/h2H,1,8H2,(H,9,10)","pKa1",5.831,25,"I=0.05","E1cg","Approximate","W5",,,"3-Aminobutyric acid, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3023","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKaH1",4.0571,10,"(m) I=0.01 to 0.05","E1a","Reliable","K28","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3023","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKa1",11.026,10,"(m) I=0.01 to 0.05","E1a","Reliable","K28","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3023","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKaH1",4.0459,15,"(m) I=0.01 to 0.05","E1a","Reliable","K28","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3023","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKa1",10.8634,15,"(m) I=0.01 to 0.05","E1a","Reliable","K28","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3023","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKaH1",4.038,20,"(m) I=0.01 to 0.05","E1a","Reliable","K28","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3023","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKa1",10.7057,20,"(m) I=0.01 to 0.05","E1a","Reliable","K28","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3023","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKaH1",4.0312,25,"(m) I=0.01 to 0.05","E1a","Reliable","K28","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3023","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKa1",10.5557,25,"(m) I=0.01 to 0.05","E1a","Reliable","K28","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3023","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKaH1",4.0266,30,"(m) I=0.01 to 0.05","E1a","Reliable","K28","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3023","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKa1",10.4091,30,"(m) I=0.01 to 0.05","E1a","Reliable","K28","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3023","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKaH1",4.0251,35,"(m) I=0.01 to 0.05","E1a","Reliable","K28","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3023","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKa1",10.2694,35,"(m) I=0.01 to 0.05","E1a","Reliable","K28","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3023","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKaH1",4.0272,40,"(m) I=0.01 to 0.05","E1a","Reliable","K28","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3023","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKa1",10.1336,40,"(m) I=0.01 to 0.05","E1a","Reliable","K28","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3023","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKaH1",4.0293,45,"(m) I=0.01 to 0.05","E1a","Reliable","K28","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3023","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKa1",10.0025,45,"(m) I=0.01 to 0.05","E1a","Reliable","K28","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3024","CCOC(=O)CCCN","InChI=1S/C6H13NO2/c1-2-9-6(8)4-3-5-7/h2-5,7H2,1H3","pKaH1",9.71,25,,"E3ah","Approximate","N19",,,"4-Amino-n-butyric acid ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3025","NCCOP(=O)(O)OCC(N)C(=O)O","InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)","pKaH1","~2",20,,"E3bg","Uncertain","B39",,,"2-Amino-2-carboxyethyl 2-aminoethyl hydrogen phosphate","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3025","NCCOP(=O)(O)OCC(N)C(=O)O","InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)","pKa1",8.8,20,,"E3bg","Uncertain","B39",,,"2-Amino-2-carboxyethyl 2-aminoethyl hydrogen phosphate","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3025","NCCOP(=O)(O)OCC(N)C(=O)O","InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)","pKa2",10,20,,"E3bg","Uncertain","B39",,,"2-Amino-2-carboxyethyl 2-aminoethyl hydrogen phosphate","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3026","NCCCCCCCCCCP(=O)(O)O","InChI=1S/C10H24NO3P/c11-9-7-5-3-1-2-4-6-8-10-15(12,13)14/h1-11H2,(H2,12,13,14)","pKaH1","~2.6",,"C=0.1","E3bg","Uncertain","C22, R37",,,"10-Aminodecylphosphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3026","NCCCCCCCCCCP(=O)(O)O","InChI=1S/C10H24NO3P/c11-9-7-5-3-1-2-4-6-8-10-15(12,13)14/h1-11H2,(H2,12,13,14)","pKa1",8,,"C=0.1","E3bg","Uncertain","C22, R37",,,"10-Aminodecylphosphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3026","NCCCCCCCCCCP(=O)(O)O","InChI=1S/C10H24NO3P/c11-9-7-5-3-1-2-4-6-8-10-15(12,13)14/h1-11H2,(H2,12,13,14)","pKa2",11.25,,"C=0.1","E3bg","Uncertain","C22, R37",,,"10-Aminodecylphosphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3027","NCCCCCCCCCCS(=O)(=O)O","InChI=1S/C10H23NO3S/c11-9-7-5-3-1-2-4-6-8-10-15(12,13)14/h1-11H2,(H,12,13,14)","pKa1",11.35,"not_stated","I approx. 0.001","E3bg","Uncertain","R36",,,"10-Aminodecylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3028","CCC(N)CCCCCCCCC(=O)O","InChI=1S/C12H25NO2/c1-2-11(13)9-7-5-3-4-6-8-10-12(14)15/h11H,2-10,13H2,1H3,(H,14,15)","pKaH1",4.648,25,"C=0.005 to 0.006, I=0.005 to 0.2","E3ah, D3, R4","Reliable","N19",,,"10-Amino-n-dodecanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3029","NCC(O)S(=O)(=O)O","InChI=1S/C2H7NO4S/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H,5,6,7)","pKa1",9.175,25,"I=0.014","E3bg","Approximate","D6",,,"2-Aminoethanol 1-sulphonic acid","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3031","NCCS(=O)(=O)O","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","pKa1",9.452,10,"(m), m=0.02 to 0.05, I=0.02 to 0.05","E1a","Reliable","K27",," Other measurements: J22, R36","2-Aminoethylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3031","NCCS(=O)(=O)O","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","pKa1",9.3161,15,"(m), m=0.02 to 0.05, I=0.02 to 0.05","E1a","Reliable","K27",," Other measurements: J22, R36","2-Aminoethylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3031","NCCS(=O)(=O)O","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","pKa1",9.1855,20,"(m), m=0.02 to 0.05, I=0.02 to 0.05","E1a","Reliable","K27",," Other measurements: J22, R36","2-Aminoethylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3031","NCCS(=O)(=O)O","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","pKa1",9.0614,25,"(m), m=0.02 to 0.05, I=0.02 to 0.05","E1a","Reliable","K27",," Other measurements: J22, R36","2-Aminoethylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3031","NCCS(=O)(=O)O","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","pKa1",8.9402,30,"(m), m=0.02 to 0.05, I=0.02 to 0.05","E1a","Reliable","K27",," Other measurements: J22, R36","2-Aminoethylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3031","NCCS(=O)(=O)O","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","pKa1",8.8236,35,"(m), m=0.02 to 0.05, I=0.02 to 0.05","E1a","Reliable","K27",," Other measurements: J22, R36","2-Aminoethylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3031","NCCS(=O)(=O)O","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","pKa1",8.7121,40,"(m), m=0.02 to 0.05, I=0.02 to 0.05","E1a","Reliable","K27",," Other measurements: J22, R36","2-Aminoethylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3031","NCCS(=O)(=O)O","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","pKa1",8.6042,45,"(m), m=0.02 to 0.05, I=0.02 to 0.05","E1a","Reliable","K27",," Other measurements: J22, R36","2-Aminoethylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3031","NCCS(=O)(=O)O","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","pKa1",8.4993,50,"(m), m=0.02 to 0.05, I=0.02 to 0.05","E1a","Reliable","K27",," Other measurements: J22, R36","2-Aminoethylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3031","NCCS(=O)(=O)O","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","pKaH1",-0.33,25,"(m), m=0.02 to 0.05, I=0.02 to 0.05","E1a","Uncertain","K27",," Other measurements: J22, R36","2-Aminoethylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3031","NCCS(=O)(=O)O","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","pKa1",8.95,25,"I=0.014","E3bg","Approximate","D6",," Other measurements: J22, R36","2-Aminoethylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3031","NCCS(=O)(=O)O","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","pKaH1",1.5,20,"C=0.01","E3bg","Uncertain","A12",," Other measurements: J22, R36","2-Aminoethylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3031","NCCS(=O)(=O)O","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","pKa1",9.11,20,"C=0.01","E3bg","Approximate","A12",," Other measurements: J22, R36","2-Aminoethylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3031","NCCS(=O)(=O)O","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","pKaH1",1.5,25,"C=0.1, ""mixed"" constants","E3bh","Very uncertain","A65",," Other measurements: J22, R36","2-Aminoethylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3031","NCCS(=O)(=O)O","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","pKa1",8.74,25,"C=0.1, ""mixed"" constants","E3bh","Uncertain","A65",," Other measurements: J22, R36","2-Aminoethylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3031","NCCS(=O)(=O)O","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","pKa1",9.924,0,"C=0.1, ""mixed"" constants",,,"D8","Thermodynamic quantities are derived from the results"," Other measurements: J22, R36","2-Aminoethylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3031","NCCS(=O)(=O)O","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","pKa1",9.182,25,"C=0.1, ""mixed"" constants",,,"D8","Thermodynamic quantities are derived from the results"," Other measurements: J22, R36","2-Aminoethylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3032","NCCCCCC(=O)O","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","pKaH1",4.42,1,"(m) I=0.02 to 0.05","E1a","Reliable","S57",," Other measurement: C10","6-Aminohexanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3032","NCCCCCC(=O)O","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","pKa1",11.666,1,"(m) I=0.02 to 0.05","E1a","Reliable","S57",," Other measurement: C10","6-Aminohexanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3032","NCCCCCC(=O)O","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","pKaH1",4.387,12.5,"(m) I=0.02 to 0.05","E1a","Reliable","S57",," Other measurement: C10","6-Aminohexanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3032","NCCCCCC(=O)O","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","pKa1",11.244,12.5,"(m) I=0.02 to 0.05","E1a","Reliable","S57",," Other measurement: C10","6-Aminohexanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3032","NCCCCCC(=O)O","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","pKaH1",4.373,25,"(m) I=0.02 to 0.05","E1a","Reliable","S57",," Other measurement: C10","6-Aminohexanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3032","NCCCCCC(=O)O","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","pKa1",10.804,25,"(m) I=0.02 to 0.05","E1a","Reliable","S57",," Other measurement: C10","6-Aminohexanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3032","NCCCCCC(=O)O","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","pKaH1",4.384,37.5,"(m) I=0.02 to 0.05","E1a","Reliable","S57",," Other measurement: C10","6-Aminohexanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3032","NCCCCCC(=O)O","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","pKa1",10.406,37.5,"(m) I=0.02 to 0.05","E1a","Reliable","S57",," Other measurement: C10","6-Aminohexanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3032","NCCCCCC(=O)O","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","pKaH1",4.41,50,"(m) I=0.02 to 0.05","E1a","Reliable","S57",," Other measurement: C10","6-Aminohexanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3032","NCCCCCC(=O)O","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","pKa1",10.036,50,"(m) I=0.02 to 0.05","E1a","Reliable","S57",," Other measurement: C10","6-Aminohexanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3032","NCCCCCC(=O)O","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","pKaH1",4.37,25.1,"C=0.04","E3bh","Approximate","E5","Thermodynamic quantities are derived from the results"," Other measurement: C10","6-Aminohexanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3032","NCCCCCC(=O)O","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","pKa1",10.81,25.1,"C=0.04","E3bh","Approximate","E5","Thermodynamic quantities are derived from the results"," Other measurement: C10","6-Aminohexanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3033","CCOC(=O)CCCCCN","InChI=1S/C8H17NO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7,9H2,1H3","pKaH1",10.3,25.1,"C=0.04, as hydrochloride","E3bh","Approximate","E5",,,"6-Aminohexanoic acid ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3034","Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12","InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)","pKaH1",3.54,20,"I=0.25(KCl), “mixed” constants","E3bg","Approximate","Z5",,,"1-Amino-8-hydroxynaphthalene-3,6-disulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3034","Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12","InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)","pKa1",8.55,20,"I=0.25(KCl), “mixed” constants","E3bg","Approximate","Z5",,,"1-Amino-8-hydroxynaphthalene-3,6-disulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3035","CC(C)(N)C(=O)O","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","pKaH1",2.419,1,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","2-Aminoisobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3035","CC(C)(N)C(=O)O","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","pKa1",10.96,1,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","2-Aminoisobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3035","CC(C)(N)C(=O)O","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","pKaH1",2.38,12.5,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","2-Aminoisobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3035","CC(C)(N)C(=O)O","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","pKa1",10.58,12.5,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","2-Aminoisobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3035","CC(C)(N)C(=O)O","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","pKaH1",2.357,25,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","2-Aminoisobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3035","CC(C)(N)C(=O)O","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","pKa1",10.205,25,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","2-Aminoisobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3035","CC(C)(N)C(=O)O","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","pKaH1",2.351,37.5,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","2-Aminoisobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3035","CC(C)(N)C(=O)O","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","pKa1",9.872,37.5,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","2-Aminoisobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3035","CC(C)(N)C(=O)O","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","pKaH1",2.356,50,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","2-Aminoisobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3035","CC(C)(N)C(=O)O","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","pKa1",9.561,50,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","2-Aminoisobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3037","NCP(=O)(O)O","InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)","pKaH1",2.35,,"C=0.1, ""mixed"" constants","E3bg","Uncertain","R37",,,"Aminomethylphosphonicacid","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3037","NCP(=O)(O)O","InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)","pKa1",5.9,,"C=0.1, ""mixed"" constants","E3bg","Uncertain","R37",,,"Aminomethylphosphonicacid","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3037","NCP(=O)(O)O","InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)","pKa2",10.8,,"C=0.1, ""mixed"" constants","E3bg","Uncertain","R37",,,"Aminomethylphosphonicacid","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3038","NCS(=O)(=O)O","InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5)","pKaH1",5.75,"not_stated","I approx. 0.05","E3bg","Uncertain","R36",,,"Aminomethylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3039","Nc1c(S(=O)(=O)O)ccc2ccccc12","InChI=1S/C10H9NO3S/c11-10-8-4-2-1-3-7(8)5-6-9(10)15(12,13)14/h1-6H,11H2,(H,12,13,14)","pKa1",1.71,25,"Concn. and ionic strength not stated","E3bg","Uncertain","B141",,,"1-Aminonaphthalene-2-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3040","Nc1cc(S(=O)(=O)O)cc2ccccc12","InChI=1S/C10H9NO3S/c11-10-6-8(15(12,13)14)5-7-3-1-2-4-9(7)10/h1-6H,11H2,(H,12,13,14)","pKa1",3.2,25,,"E3bg","Uncertain","B141",," Using equilibrated, saturated, solutions","1-Aminonaphthalene-3-sulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3041","Nc1ccc(S(=O)(=O)O)c2ccccc12","InChI=1S/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)","pKa1",2.81,25,,"E3bg","Uncertain","B141",," Using equilibrated, saturated, solutions","1-Aminonaphthalene-4-sulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3042","Nc1cccc2c(S(=O)(=O)O)cccc12","InChI=1S/C10H9NO3S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6H,11H2,(H,12,13,14)","pKa1",3.69,25,,"E3bg","Uncertain","B141",," Using equilibrated, saturated, solutions","1-Aminonaphthalene-5-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3043","Nc1cccc2cc(S(=O)(=O)O)ccc12","InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)","pKa1",3.8,25,,"E3bg","Uncertain","B141",," Using equilibrated, saturated, solutions","1-Aminonaphthalene-6-sulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3044","Nc1cccc2ccc(S(=O)(=O)O)cc12","InChI=1S/C10H9NO3S/c11-10-3-1-2-7-4-5-8(6-9(7)10)15(12,13)14/h1-6H,11H2,(H,12,13,14)","pKa1",3.66,25,"Concn. and ionic strength","E3bg","Uncertain","B141",,,"1-Aminonaphthalene-7-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3045","Nc1cccc2cccc(S(=O)(=O)O)c12","InChI=1S/C10H9NO3S/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14/h1-6H,11H2,(H,12,13,14)","pKa1",5.03,25,"Using equilibrated, saturated, solutions","E3bg","Uncertain","B141",,,"1-Aminonaphthalene-8-sulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3046","Nc1ccc2ccccc2c1S(=O)(=O)O","InChI=1S/C10H9NO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6H,11H2,(H,12,13,14)","Nc1cccc2cccc(S(=O)(=O)O)c12",2.35,25,"Concn. and ionic strength","E3bg","Uncertain","B141",,,"2-Aminonaphthalene-1-sulphonicacid","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3047","Nc1cc(S(=O)(=O)O)c2ccccc2c1","InChI=1S/C10H9NO3S/c11-8-5-7-3-1-2-4-9(7)10(6-8)15(12,13)14/h1-6H,11H2,(H,12,13,14)","Nc1cccc2cccc(S(=O)(=O)O)c12",3.7,25,"Concn. and ionic strength","E3bg","Uncertain","B141",,,"2-Aminonaphthalene-4-sulphonicacid","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3048","Nc1ccc2c(S(=O)(=O)O)cccc2c1","InChI=1S/C10H9NO3S/c11-8-4-5-9-7(6-8)2-1-3-10(9)15(12,13)14/h1-6H,11H2,(H,12,13,14)","Nc1cccc2cccc(S(=O)(=O)O)c12",3.96,25,"Using equilibrated, saturated, solutions","E3bg","Uncertain","B141",,,"2-Aminonaphthalene-5-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3049","Nc1ccc2cc(S(=O)(=O)O)ccc2c1","InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)","pKa1",3.74,25,"Using equilibrated, saturated, solutions","E3bg","Uncertain","B141",,,"2-Aminonaphthalene-6-sulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3049","Nc1ccc2cc(S(=O)(=O)O)ccc2c1","InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)","pKa2",3.79,20,"I=0.25 (KCl), ""mixed"" constants","E3bg","Approximate","Z5",,,"2-Aminonaphthalene-6-sulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3049","Nc1ccc2cc(S(=O)(=O)O)ccc2c1","InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)","pKa2",8.94,20,"I=0.25 (KCl), ""mixed"" constants","E3bg","Approximate","Z5",,,"2-Aminonaphthalene-6-sulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3050","Nc1ccc2ccc(S(=O)(=O)O)cc2c1","InChI=1S/C10H9NO3S/c11-9-3-1-7-2-4-10(15(12,13)14)6-8(7)5-9/h1-6H,11H2,(H,12,13,14)","pKa1",3.95,25,"Using equilibrated, saturated, solutions","E3bg","Uncertain","B141",,,"2-Aminonaphthalene-7-sulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3051","Nc1ccc2cccc(S(=O)(=O)O)c2c1","InChI=1S/C10H9NO3S/c11-8-5-4-7-2-1-3-10(9(7)6-8)15(12,13)14/h1-6H,11H2,(H,12,13,14)","pKa1",3.89,25,"Using equilibrated, saturated, solutions","E3bg","Uncertain","B141",,,"2-Aminonaphthalene-8-sulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3052","Nc1cc(C(=O)O)c2ccccc2c1","InChI=1S/C11H9NO2/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6H,12H2,(H,13,14)","pKaH1",2.61,25,"C=3x10-4, I=0.016","O5","Approximate","B145",,,"3-Amino-1-naphthoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3052","Nc1cc(C(=O)O)c2ccccc2c1","InChI=1S/C11H9NO2/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6H,12H2,(H,13,14)","pKa1",4.39,25,"C=3x10-4, I=0.016","O5","Approximate","B145",,,"3-Amino-1-naphthoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3053","Nc1cc(C(=O)O)cc2ccccc12","InChI=1S/C11H9NO2/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-6H,12H2,(H,13,14)","pKaH1",2.89,25,"C=9x10-5, I=0.016","O5","Approximate","B145",,,"4-Amino-2-naphthoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3053","Nc1cc(C(=O)O)cc2ccccc12","InChI=1S/C11H9NO2/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-6H,12H2,(H,13,14)","pKa1",4.46,25,"C=9x10-5, I=0.016","O5","Approximate","B145",,,"4-Amino-2-naphthoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3054","CCOC(=O)CCC(=O)C(N)C(=O)OCC","InChI=1S/C10H17NO5/c1-3-15-8(13)6-5-7(12)9(11)10(14)16-4-2/h9H,3-6,11H2,1-2H3","pKaH1",5.82,22,"Insufficient details","E","Uncertain","L9",," The pKs of alpha-benzylhydrogen- and alpha-(substituted) acetamido- derivatives are also given","α-Amino-β-oxoadipic acid diethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3054","CCOC(=O)CCC(=O)C(N)C(=O)OCC","InChI=1S/C10H17NO5/c1-3-15-8(13)6-5-7(12)9(11)10(14)16-4-2/h9H,3-6,11H2,1-2H3","pKa1",10.4,22,"Insufficient details","E","Uncertain","L9",," The pKs of alpha-benzylhydrogen- and alpha-(substituted) acetamido- derivatives are also given","α-Amino-β-oxoadipic acid diethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3054","CCOC(=O)CCC(=O)C(N)C(=O)OCC","InChI=1S/C10H17NO5/c1-3-15-8(13)6-5-7(12)9(11)10(14)16-4-2/h9H,3-6,11H2,1-2H3","pKaH1",5.82,22,"Insufficient details","O","Uncertain","L9",," The pKs of alpha-benzylhydrogen- and alpha-(substituted) acetamido- derivatives are also given","α-Amino-β-oxoadipic acid diethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22 (assumed)", +"perrin3055","CC(N)CCC(=O)O","InChI=1S/C5H11NO2/c1-4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","pKaH1",3.97,25,"C=0.04","E3bh","Approximate","S12",,,"4-Aminopentanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3055","CC(N)CCC(=O)O","InChI=1S/C5H11NO2/c1-4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","pKa1",10.46,25,"C=0.04","E3bh","Approximate","S12",,,"4-Aminopentanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3056","NCCCCC(=O)O","InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)","pKaH1",4.27,25,"(c) C=0.005 to 0.008, I=0.008 to C=0.5","E3ah, D3, R4","Reliable","N19",,,"5-Aminopentanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3056","NCCCCC(=O)O","InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)","pKa1",10.766,25,"(c) C=0.005 to 0.008, I=0.008 to C=0.5","E3ah, D3, R4","Reliable","N19",,,"5-Aminopentanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3056","NCCCCC(=O)O","InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)","pKaH1",4.15,25,"C=0.04","E3bh","Approximate","S12",,,"5-Aminopentanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3056","NCCCCC(=O)O","InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)","pKa1",10.75,25,"C=0.04","E3bh","Approximate","S12",,,"5-Aminopentanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3056","NCCCCC(=O)O","InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)","pKaH1",4.02,25,"C=0.04",,,"D8",,,"5-Aminopentanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3056","NCCCCC(=O)O","InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)","pKa1",10.4,25,"C=0.04",,,"D8",,,"5-Aminopentanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3057","CCOC(=O)CCCCN","InChI=1S/C7H15NO2/c1-2-10-7(9)5-3-4-6-8/h2-6,8H2,1H3","pKaH1",10.151,25,,"E3ah","Approximate","N19",,,"5-Aminopentanoic acid ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3058","NCCCCCOP(=O)(O)O","InChI=1S/C5H14NO4P/c6-4-2-1-3-5-10-11(7,8)9/h1-6H2,(H2,7,8,9)","pKaH1",2.6,,"C=0.1","E3bg","Uncertain","C22, R37",,,"5-Aminopentylphosphoricacid","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3058","NCCCCCOP(=O)(O)O","InChI=1S/C5H14NO4P/c6-4-2-1-3-5-10-11(7,8)9/h1-6H2,(H2,7,8,9)","pKa1",7.6,,"C=0.1","E3bg","Uncertain","C22, R37",,,"5-Aminopentylphosphoricacid","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3058","NCCCCCOP(=O)(O)O","InChI=1S/C5H14NO4P/c6-4-2-1-3-5-10-11(7,8)9/h1-6H2,(H2,7,8,9)","pKa2",11,,"C=0.1","E3bg","Uncertain","C22, R37",,,"5-Aminopentylphosphoricacid","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3059","NCCCCCS(=O)(=O)O","InChI=1S/C5H13NO3S/c6-4-2-1-3-5-10(7,8)9/h1-6H2,(H,7,8,9)","pKaH1",10.95,"not_stated","I approx. 0.05","E3bg","Uncertain","R36",,,"5-Aminopentylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3060","Nc1ccc(CC(=O)O)cc1","InChI=1S/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)","pKaH1",3.6,20,"C=0.025","E3bg","Approximate","A36",,,"4-Aminophenylacetic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3060","Nc1ccc(CC(=O)O)cc1","InChI=1S/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)","pKa1",5.26,20,"C=0.025","E3bg","Approximate","A36",,,"4-Aminophenylacetic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3061","Nc1ccccc1[As](=O)(O)O","InChI=1S/C6H8AsNO3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)","pKaH1","~2",22,"C=0.02, ""mixed"" constants","E3bg","Uncertain","P54",,,"2-Aminophenylarsonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3061","Nc1ccccc1[As](=O)(O)O","InChI=1S/C6H8AsNO3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)","pKa1",3.77,22,"C=0.02, ""mixed"" constants","E3bg","Uncertain","P54",,,"2-Aminophenylarsonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3061","Nc1ccccc1[As](=O)(O)O","InChI=1S/C6H8AsNO3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)","pKa2",8.66,22,"C=0.02, ""mixed"" constants","E3bg","Uncertain","P54",,,"2-Aminophenylarsonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3062","Nc1cccc([As](=O)(O)O)c1","InChI=1S/C6H8AsNO3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)","pKaH1","~2",22,"C=0.02, ""mixed"" constants","E3bg","Uncertain","P54",,,"3-Aminophenylarsonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3062","Nc1cccc([As](=O)(O)O)c1","InChI=1S/C6H8AsNO3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)","pKa1",4.02,22,"C=0.02, ""mixed"" constants","E3bg","Uncertain","P54",,,"3-Aminophenylarsonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3062","Nc1cccc([As](=O)(O)O)c1","InChI=1S/C6H8AsNO3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)","pKa2",8.92,22,"C=0.02, ""mixed"" constants","E3bg","Uncertain","P54",,,"3-Aminophenylarsonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3063","Nc1ccc([As](=O)(O)O)cc1","InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)","pKaH1","~2",22,"C=0.02, ""mixed"" constants","E3bg","Uncertain","P54",,,"4-Aminophenylarsonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3063","Nc1ccc([As](=O)(O)O)cc1","InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)","pKa1",4.02,22,"C=0.02, ""mixed"" constants","E3bg","Uncertain","P54",,,"4-Aminophenylarsonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3063","Nc1ccc([As](=O)(O)O)cc1","InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)","pKa2",8.62,22,"C=0.02, ""mixed"" constants","E3bg","Uncertain","P54",,,"4-Aminophenylarsonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3063","Nc1ccc([As](=O)(O)O)cc1","InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)","pKa1",4.36,,"C=0.005","E, quinh.","Uncertain","B101",,,"4-Aminophenylarsonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3064","Nc1ccccc1OB(O)O","InChI=1S/C6H8BNO3/c8-5-3-1-2-4-6(5)11-7(9)10/h1-4,9-10H,8H2","pKaH1",4.53,25,"m=0.005 to 0.01","E3bg","Uncertain","C40",,,"2-Aminophenylboric acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3064","Nc1ccccc1OB(O)O","InChI=1S/C6H8BNO3/c8-5-3-1-2-4-6(5)11-7(9)10/h1-4,9-10H,8H2","pKa1",9.31,25,"m=0.01 to 0.02","E3bh","Approximate","C40",,,"2-Aminophenylboric acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3065","Nc1cccc(OB(O)O)c1","InChI=1S/C6H8BNO3/c8-5-2-1-3-6(4-5)11-7(9)10/h1-4,9-10H,8H2","pKaH1",4.41,25,"m=0.005 to 0.01","E3bg","Uncertain","C40",,,"3-Aminophenylboric acid","['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH",, +"perrin3065","Nc1cccc(OB(O)O)c1","InChI=1S/C6H8BNO3/c8-5-2-1-3-6(4-5)11-7(9)10/h1-4,9-10H,8H2","pKa1",8.89,25,"m=0.01 to 0.02","E3bh","Approximate","C40",,,"3-Aminophenylboric acid","['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"A",, +"perrin3066","Nc1ccc(OB(O)O)cc1","InChI=1S/C6H8BNO3/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4,9-10H,8H2","pKaH1",3.67,25,"m=0.004","E3bg","Approximate","C40",,,"4-Aminophenylboric acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3066","Nc1ccc(OB(O)O)cc1","InChI=1S/C6H8BNO3/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4,9-10H,8H2","pKa1",9.23,25,"m=0.008","E3bh","Approximate","C40",,,"4-Aminophenylboric acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3067","CC(N)CS(=O)(=O)O","InChI=1S/C3H9NO3S/c1-3(4)2-8(5,6)7/h3H,2,4H2,1H3,(H,5,6,7)","pKaH1",9.15,"Not given","I approx. 0.05","E3bg","Uncertain","R36",,,"2-Aminopropylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3068","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKaH1",3.656,0,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)","E1a","Reliable","M34",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3068","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",11.001,0,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)","E1a","Reliable","M34",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3068","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKaH1",3.627,5,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)","E1a","Reliable","M34",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3068","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",10.831,5,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)","E1a","Reliable","M34",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3068","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKaH1",3.583,15,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)","E1a","Reliable","M34",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3068","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",10.525,15,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)","E1a","Reliable","M34",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3068","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKaH1",3.551,25,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)","E1a","Reliable","M34",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3068","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",10.238,25,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)","E1a","Reliable","M34",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3068","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKaH1",3.524,35,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)","E1a","Reliable","M34",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3068","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",9.963,35,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)","E1a","Reliable","M34",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3068","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKaH1",3.517,40,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)","E1a","Reliable","M34",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3068","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",9.84,40,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)","E1a","Reliable","M34",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3068","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKaH1",3.52,20,"C=0.025, I=0.08, ""mixed"" constants","E3bg","Approximate","I14",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3068","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",10.26,20,"C=0.025, I=0.08, ""mixed"" constants","E3bg","Approximate","I14",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3068","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKaH1",3.57,20,"C=0.01","E3bg","Approximate","A12",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3068","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",10.39,20,"C=0.01","E3bg","Approximate","A12",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3068","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKaH1",3.54,25,"C=0.04","E3bh","Approximate","S12",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3068","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",10.25,25,"C=0.04","E3bh","Approximate","S12",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3069","CCOC(=O)CCN","InChI=1S/C5H11NO2/c1-2-8-5(7)3-4-6/h2-4,6H2,1H3","pKaH1",9.06,25,"C=0.04, as hydrochloride","E3bh","Approximate","E5",,,"3-Aminopropionic acid ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3070","NCCCS(=O)(=O)O","InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)","pKa1",10.05,"not_stated","I approx. 0.05","E3bg","Uncertain","R36",,,"3-Aminopropylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3071","Nc1ccc(C(=O)O)c(O)c1","InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)","pKaH1",1.78,20,"I=0.1 (KCl), concentration constants","E1cg","Approximate","W37",,,"4-Aminosalicylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3071","Nc1ccc(C(=O)O)c(O)c1","InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)","pKa1",3.63,20,"I=0.1 (KCl), concentration constants","E1cg","Approximate","W37",,,"4-Aminosalicylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3071","Nc1ccc(C(=O)O)c(O)c1","InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)","pKaH1",1.79,20,"I=0.1 (HCl + KCl), concentration constant","O5","Approximate","W37",,,"4-Aminosalicylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3071","Nc1ccc(C(=O)O)c(O)c1","InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)","pKaH1",1.99,"not_stated","I=0.1 (HCl + KCl), concentration constant","O5","Uncertain","L53",,,"4-Aminosalicylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3071","Nc1ccc(C(=O)O)c(O)c1","InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)","pKa1",3.92,"not_stated","I=0.1 (HCl + KCl), concentration constant","O5","Uncertain","L53",,,"4-Aminosalicylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3071","Nc1ccc(C(=O)O)c(O)c1","InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)","pKaH1",1.7,,"Insufficient details","E3b","Uncertain","F6",,,"4-Aminosalicylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3071","Nc1ccc(C(=O)O)c(O)c1","InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)","pKa1",3.9,,"Insufficient details","E3b","Uncertain","F6",,,"4-Aminosalicylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3071","Nc1ccc(C(=O)O)c(O)c1","InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)","pKaH1",1.8,,"Temp. and I not stated","O5","Uncertain","R31",,,"4-Aminosalicylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3071","Nc1ccc(C(=O)O)c(O)c1","InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)","pKa1",3.66,,"Temp. and I not stated","O5","Uncertain","R31",,,"4-Aminosalicylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3071","Nc1ccc(C(=O)O)c(O)c1","InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)","pKa2",14,,"Temp. and I not stated","O5","Uncertain","R31",,,"4-Aminosalicylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3072","Nc1ccc(O)c(C(=O)O)c1","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","pKaH1",2.74,,"Insufficient details","E3b","Uncertain","F6",,,"5-Aminosalicylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3072","Nc1ccc(O)c(C(=O)O)c1","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","pKa1",5.84,,"Insufficient details","E3b","Uncertain","F6",,,"5-Aminosalicylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3073","NC(C(=O)O)C(CC(=O)O)C(=O)O","InChI=1S/C6H9NO6/c7-4(6(12)13)2(5(10)11)1-3(8)9/h2,4H,1,7H2,(H,8,9)(H,10,11)(H,12,13)","pKaH1",2.1,25,"I=0.1 (KCl), ""mixed"" constants","E3b","Uncertain","G54",,,"α-Aminotricarballylic acid","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3073","NC(C(=O)O)C(CC(=O)O)C(=O)O","InChI=1S/C6H9NO6/c7-4(6(12)13)2(5(10)11)1-3(8)9/h2,4H,1,7H2,(H,8,9)(H,10,11)(H,12,13)","pKa1",3.6,25,"I=0.1 (KCl), ""mixed"" constants","E3b","Uncertain","G54",,,"α-Aminotricarballylic acid","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3073","NC(C(=O)O)C(CC(=O)O)C(=O)O","InChI=1S/C6H9NO6/c7-4(6(12)13)2(5(10)11)1-3(8)9/h2,4H,1,7H2,(H,8,9)(H,10,11)(H,12,13)","pKa2",4.6,25,"I=0.1 (KCl), ""mixed"" constants","E3b","Uncertain","G54",,,"α-Aminotricarballylic acid","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3073","NC(C(=O)O)C(CC(=O)O)C(=O)O","InChI=1S/C6H9NO6/c7-4(6(12)13)2(5(10)11)1-3(8)9/h2,4H,1,7H2,(H,8,9)(H,10,11)(H,12,13)","pKa3",9.82,25,"I=0.1 (KCl), ""mixed"" constants","E3b","Uncertain","G54",,,"α-Aminotricarballylic acid","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3075","O=S(=O)(O)CCNc1ccccc1","InChI=1S/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)","pKa1",3.8,"not_stated","I approx. 0.05","E3bg","Uncertain","R36",,,"2-Anilinoethylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3076","O=S(=O)(O)CCCNc1ccccc1","InChI=1S/C9H13NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,11,12,13)","pKa1",4.85,"not_stated","I approx. 0.05","E3bg","Uncertain","R36",,,"3-Anilinopropylsulphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3077","CN(C)c1ccc(P(=O)(O)O)cc1","InChI=1S/C8H12NO3P/c1-9(2)7-3-5-8(6-4-7)13(10,11)12/h3-6H,1-2H3,(H2,10,11,12)","pKaH1",2,17,"C=0.02","E3bg","Uncertain","L24",,,"aniline-4-phosphonic acid, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3077","CN(C)c1ccc(P(=O)(O)O)cc1","InChI=1S/C8H12NO3P/c1-9(2)7-3-5-8(6-4-7)13(10,11)12/h3-6H,1-2H3,(H2,10,11,12)","pKa1",4.2,17,"C=0.02","E3bg","Uncertain","L24",,,"aniline-4-phosphonic acid, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3077","CN(C)c1ccc(P(=O)(O)O)cc1","InChI=1S/C8H12NO3P/c1-9(2)7-3-5-8(6-4-7)13(10,11)12/h3-6H,1-2H3,(H2,10,11,12)","pKa2",7.39,17,"C=0.02","E3bg","Uncertain","L24",,,"aniline-4-phosphonic acid, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3078","Nc1ccccc1S(=O)(=O)O","InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",2.633,0,"(m), I=0.01 to 0.1","E1b","Reliable","D34","Thermodynamic quantities are derived from these results",,"Aniline-2-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3078","Nc1ccccc1S(=O)(=O)O","InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",2.5912,5,"(m), I=0.01 to 0.1","E1b","Reliable","D34","Thermodynamic quantities are derived from these results",,"Aniline-2-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3078","Nc1ccccc1S(=O)(=O)O","InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",2.5557,10,"(m), I=0.01 to 0.1","E1b","Reliable","D34","Thermodynamic quantities are derived from these results",,"Aniline-2-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3078","Nc1ccccc1S(=O)(=O)O","InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",2.5206,15,"(m), I=0.01 to 0.1","E1b","Reliable","D34","Thermodynamic quantities are derived from these results",,"Aniline-2-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3078","Nc1ccccc1S(=O)(=O)O","InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",2.4876,20,"(m), I=0.01 to 0.1","E1b","Reliable","D34","Thermodynamic quantities are derived from these results",,"Aniline-2-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3078","Nc1ccccc1S(=O)(=O)O","InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",2.4592,25,"(m), I=0.01 to 0.1","E1b","Reliable","D34","Thermodynamic quantities are derived from these results",,"Aniline-2-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3078","Nc1ccccc1S(=O)(=O)O","InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",2.431,30,"(m), I=0.01 to 0.1","E1b","Reliable","D34","Thermodynamic quantities are derived from these results",,"Aniline-2-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3078","Nc1ccccc1S(=O)(=O)O","InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",2.4042,35,"(m), I=0.01 to 0.1","E1b","Reliable","D34","Thermodynamic quantities are derived from these results",,"Aniline-2-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3078","Nc1ccccc1S(=O)(=O)O","InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",2.3798,40,"(m), I=0.01 to 0.1","E1b","Reliable","D34","Thermodynamic quantities are derived from these results",,"Aniline-2-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3078","Nc1ccccc1S(=O)(=O)O","InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",2.3567,45,"(m), I=0.01 to 0.1","E1b","Reliable","D34","Thermodynamic quantities are derived from these results",,"Aniline-2-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3078","Nc1ccccc1S(=O)(=O)O","InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",2.3375,50,"(m), I=0.01 to 0.1","E1b","Reliable","D34","Thermodynamic quantities are derived from these results",,"Aniline-2-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3078","Nc1ccccc1S(=O)(=O)O","InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKaH1","<1",20,"I=0.1 (KCl), concentration constants","E1d","Uncertain","S36",,,"Aniline-2-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3078","Nc1ccccc1S(=O)(=O)O","InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",2.319,20,"I=0.1 (KCl), concentration constants","E1d","Approximate","S36",,,"Aniline-2-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3079","Nc1cccc(S(=O)(=O)O)c1","InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",4.0754,0,"(m), I=0.01 to 0.1","E1b","Reliable","M2",,,"Aniline-3-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3079","Nc1cccc(S(=O)(=O)O)c1","InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",4.0018,5,"(m), I=0.01 to 0.1","E1b","Reliable","M2",,,"Aniline-3-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3079","Nc1cccc(S(=O)(=O)O)c1","InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.9319,10,"(m), I=0.01 to 0.1","E1b","Reliable","M2",,,"Aniline-3-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3079","Nc1cccc(S(=O)(=O)O)c1","InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.8647,15,"(m), I=0.01 to 0.1","E1b","Reliable","M2",,,"Aniline-3-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3079","Nc1cccc(S(=O)(=O)O)c1","InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.7987,20,"(m), I=0.01 to 0.1","E1b","Reliable","M2",,,"Aniline-3-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3079","Nc1cccc(S(=O)(=O)O)c1","InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.7381,25,"(m), I=0.01 to 0.1","E1b","Reliable","M2",,,"Aniline-3-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3079","Nc1cccc(S(=O)(=O)O)c1","InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.6794,30,"(m), I=0.01 to 0.1","E1b","Reliable","M2",,,"Aniline-3-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3079","Nc1cccc(S(=O)(=O)O)c1","InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.6217,35,"(m), I=0.01 to 0.1","E1b","Reliable","M2",,,"Aniline-3-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3079","Nc1cccc(S(=O)(=O)O)c1","InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.5671,40,"(m), I=0.01 to 0.1","E1b","Reliable","M2",,,"Aniline-3-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3079","Nc1cccc(S(=O)(=O)O)c1","InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.5147,45,"(m), I=0.01 to 0.1","E1b","Reliable","M2",,,"Aniline-3-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3079","Nc1cccc(S(=O)(=O)O)c1","InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.4635,50,"(m), I=0.01 to 0.1","E1b","Reliable","M2",,,"Aniline-3-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3079","Nc1cccc(S(=O)(=O)O)c1","InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKaH1","<1",20,"I=0.1 (KCl), concentration constants","E1d","Uncertain","S36",,,"Aniline-3-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3079","Nc1cccc(S(=O)(=O)O)c1","InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.612,20,"I=0.1 (KCl), concentration constants","E1d","Approximate","S36",,,"Aniline-3-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3079","Nc1cccc(S(=O)(=O)O)c1","InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.69,25,"I=0.1 (KCl), concentration constants","E3b, R4","Approximate","Z4",,,"Aniline-3-sulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3080","Nc1ccc(S(=O)(=O)O)cc1","InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.5206,0,"(m) I=0.02 to 0.10","E1b","Reliable","M7",," Other measurements: S70, V1","Aniline-4-sulphonic acid","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3080","Nc1ccc(S(=O)(=O)O)cc1","InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.4574,5,"(m) I=0.02 to 0.10","E1b","Reliable","M7",," Other measurements: S70, V1","Aniline-4-sulphonic acid","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3080","Nc1ccc(S(=O)(=O)O)cc1","InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.3976,10,"(m) I=0.02 to 0.10","E1b","Reliable","M7",," Other measurements: S70, V1","Aniline-4-sulphonic acid","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3080","Nc1ccc(S(=O)(=O)O)cc1","InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.3384,15,"(m) I=0.02 to 0.10","E1b","Reliable","M7",," Other measurements: S70, V1","Aniline-4-sulphonic acid","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3080","Nc1ccc(S(=O)(=O)O)cc1","InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.2825,20,"(m) I=0.02 to 0.10","E1b","Reliable","M7",," Other measurements: S70, V1","Aniline-4-sulphonic acid","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3080","Nc1ccc(S(=O)(=O)O)cc1","InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.2273,25,"(m) I=0.02 to 0.10","E1b","Reliable","M7",," Other measurements: S70, V1","Aniline-4-sulphonic acid","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3080","Nc1ccc(S(=O)(=O)O)cc1","InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.176,30,"(m) I=0.02 to 0.10","E1b","Reliable","M7",," Other measurements: S70, V1","Aniline-4-sulphonic acid","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3080","Nc1ccc(S(=O)(=O)O)cc1","InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.126,35,"(m) I=0.02 to 0.10","E1b","Reliable","M7",," Other measurements: S70, V1","Aniline-4-sulphonic acid","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3080","Nc1ccc(S(=O)(=O)O)cc1","InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.0788,40,"(m) I=0.02 to 0.10","E1b","Reliable","M7",," Other measurements: S70, V1","Aniline-4-sulphonic acid","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3080","Nc1ccc(S(=O)(=O)O)cc1","InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.0339,45,"(m) I=0.02 to 0.10","E1b","Reliable","M7",," Other measurements: S70, V1","Aniline-4-sulphonic acid","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3080","Nc1ccc(S(=O)(=O)O)cc1","InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",2.9892,50,"(m) I=0.02 to 0.10","E1b","Reliable","M7",," Other measurements: S70, V1","Aniline-4-sulphonic acid","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3080","Nc1ccc(S(=O)(=O)O)cc1","InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKaH1","<1",20,"I=0.1 (KCl), concentration constants","E1d","Approximate","S36",," Other measurements: S70, V1","Aniline-4-sulphonic acid","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3080","Nc1ccc(S(=O)(=O)O)cc1","InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.092,20,"I=0.1 (KCl), concentration constants","E1d","Uncertain","S36",," Other measurements: S70, V1","Aniline-4-sulphonic acid","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3080","Nc1ccc(S(=O)(=O)O)cc1","InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.21,25,"I=0.1 (KCl), concentration constants","E3b, R4","Approximate","Z4",," Other measurements: S70, V1","Aniline-4-sulphonic acid","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",9.742,0,"I=0.024, fH+ taken equal to f+/-(HCl)","E3bg","Reliable","D6",," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",9.417,10,"I=0.024, fH+ taken equal to f+/-(HCl)","E3bg","Reliable","D6",," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",9.13,20,"I=0.024, fH+ taken equal to f+/-(HCl)","E3bg","Reliable","D6",," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",8.877,30,"I=0.024, fH+ taken equal to f+/-(HCl)","E3bg","Reliable","D6",," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",8.656,40,"I=0.024, fH+ taken equal to f+/-(HCl)","E3bg","Reliable","D6",," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",8.463,50,"Thermodynamic data are derived from the results","E3bg","Reliable","D6",," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH2",1.914,0,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",9.7178,0,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH2",1.8847,5,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",9.5626,5,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH2",1.8697,10,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",9.4073,10,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH2",1.8488,15,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",9.2669,15,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH2",1.8374,20,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",9.1226,20,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH2",1.8217,25,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",8.9936,25,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH2",1.8138,30,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",8.8589,30,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH2",1.8013,35,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",8.739,35,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH2",1.7995,40,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",8.614,40,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH2",1.7852,45,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",8.504,45,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH2",1.7871,50,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",8.3852,50,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH2",1.7731,55,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",8.2824,55,"(m) I=0.008 to 0.07","E3a","Reliable","D7","Thermodynamic quantities are derived from the results"," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH2",2.11,20,"C=0.01, as hydrochloride","E3bg","Uncertain","A14",," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKa1",12.52,20,"C=0.01, as hydrochloride","E3bg","Uncertain","A14",," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",9.12,20,"C=0.01, as hydrochloride","E3bg","Approximate","A14",," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH2",1.807,25,"C=0.01, as hydrochloride","E1a","Approximate","B26",," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",9.01,25,"C=0.01, as hydrochloride","E1a","Approximate","B26",," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH2",2.1,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Uncertain","E22",," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",9.07,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH2",2.24,0,"C=0.04, as monohydrochloride, ""mixed"" constants","E3bh","Approximate","S14",," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",9.79,0,"C=0.04, as monohydrochloride, ""mixed"" constants","E3bh","Approximate","S14",," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKa1",13.31,0,"C=0.04, as monohydrochloride, ""mixed"" constants","E3bh","Uncertain","S14",," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH2",2.02,25,"C=0.04, as monohydrochloride, ""mixed"" constants","E3bh","Uncertain","S14",," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",9.04,25,"C=0.04, as monohydrochloride, ""mixed"" constants","E3bh","Uncertain","S14",," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3081","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKa1",12.48,25,"C=0.04, as monohydrochloride, ""mixed"" constants","E3bh","Uncertain","S14",," Other measurements: B67, C43, L37, P15","Arginine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3083","N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O","InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1","pKaH2",2.63,25,"Insufficient details","E3bh","Uncertain","M35",,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3083","N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O","InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1","pKaH1",7.55,25,"Insufficient details","E3bh","Uncertain","M35",,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3083","N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O","InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1","pKa1",9.8,25,"Insufficient details","E3bh","Uncertain","M35",,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3083","N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O","InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1","pKa2",12.3,25,"Insufficient details","E3bh","Uncertain","M35",,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3083","N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O","InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1","pKaH2",2.65,25,"C=0.01, “mixed” constants","E3dh","Approximate","G53",,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3083","N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O","InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1","pKaH1",7.39,25,"C=0.01, “mixed” constants","E3dh","Approximate","G53",,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3083","N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O","InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1","pKa1",9.36,25,"C=0.01, “mixed” constants","E3dh","Approximate","G53",,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3083","N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O","InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1","pKa2",11.62,25,"C=0.01, “mixed” constants","E3dh","Approximate","G53",,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3084","NC(=O)C[C@H](N)C(=O)O","InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1","pKaH1",2.11,20,"C=0.01","E3bg","Uncertain","A12",," Other measurements: C19, G18","Asparagine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3084","NC(=O)C[C@H](N)C(=O)O","InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1","pKa1",8.88,20,"C=0.01","E3bg","Approximate","A12",," Other measurements: C19, G18","Asparagine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3084","NC(=O)C[C@H](N)C(=O)O","InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1","pKaH1",1.98,25,"C=0.02","E3bh","Uncertain","C26",," Other measurements: C19, G18","Asparagine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3084","NC(=O)C[C@H](N)C(=O)O","InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1","pKa1",8.84,25,"C=0.02","E3bh","Approximate","C26",," Other measurements: C19, G18","Asparagine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3084","NC(=O)C[C@H](N)C(=O)O","InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1","pKaH1",2.213,20,"C=0.06, I=0.1(NaCl), ""mixed"" constants, approx","E3bh","Approximate","T9",," Other measurements: C19, G18","Asparagine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3084","NC(=O)C[C@H](N)C(=O)O","InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1","pKa1",8.85,20,"C=0.06, I=0.1(NaCl), ""mixed"" constants, approx","E3bh","Approximate","T9",," Other measurements: C19, G18","Asparagine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3084","NC(=O)C[C@H](N)C(=O)O","InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1","pKa1",8.92,25.15,"Corrected from, I=0.15(KNO3)","E3bg","Approximate","T3",," Other measurements: C19, G18","Asparagine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3084","NC(=O)C[C@H](N)C(=O)O","InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1","pKa1",8.71,25,"I=0.15, ""mixed"" constant","E3dg","Approximate","L39",," Other measurements: C19, G18","Asparagine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3084","NC(=O)C[C@H](N)C(=O)O","InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1","pKa1",8.82,18,"C=0.01","E3b","Approximate","D25",," Other measurements: C19, G18","Asparagine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3085","NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O","InChI=1S/C7H13N3O4S/c8-3(2-15)6(12)10-4(7(13)14)1-5(9)11/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1","pKaH1",2.97,18,"C=0.015","E3bg","Approximate","L10",,,"L-Asparagine, L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3085","NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O","InChI=1S/C7H13N3O4S/c8-3(2-15)6(12)10-4(7(13)14)1-5(9)11/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1","pKa1",7.09,18,"C=0.015","E3bg","Approximate","L10",,,"L-Asparagine, L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3085","NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O","InChI=1S/C7H13N3O4S/c8-3(2-15)6(12)10-4(7(13)14)1-5(9)11/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1","pKa2",8.47,18,"C=0.015","E3bg","Approximate","L10",,,"L-Asparagine, L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3086","NCC(=O)N[C@@H](CC(N)=O)C(=O)O","InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1","pKaH1",2.9678,5,"(m), I=0.01 to 0.03","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3086","NCC(=O)N[C@@H](CC(N)=O)C(=O)O","InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1","pKaH1",2.958,10,"(m), I=0.01 to 0.03","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3086","NCC(=O)N[C@@H](CC(N)=O)C(=O)O","InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1","pKaH1",2.952,15,"(m), I=0.01 to 0.03","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3086","NCC(=O)N[C@@H](CC(N)=O)C(=O)O","InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1","pKaH1",2.9433,20,"(m), I=0.01 to 0.03","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3086","NCC(=O)N[C@@H](CC(N)=O)C(=O)O","InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1","pKaH1",2.942,25,"(m), I=0.01 to 0.03","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3086","NCC(=O)N[C@@H](CC(N)=O)C(=O)O","InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1","pKaH1",2.9423,30,"(m), I=0.01 to 0.03","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3086","NCC(=O)N[C@@H](CC(N)=O)C(=O)O","InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1","pKaH1",2.9436,35,"(m), I=0.01 to 0.03","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3086","NCC(=O)N[C@@H](CC(N)=O)C(=O)O","InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1","pKaH1",2.9469,40,"(m), I=0.01 to 0.03","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3086","NCC(=O)N[C@@H](CC(N)=O)C(=O)O","InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1","pKaH1",2.9538,45,"(m), I=0.01 to 0.03","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3086","NCC(=O)N[C@@H](CC(N)=O)C(=O)O","InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1","pKaH1",2.959,50,"(m), I=0.01 to 0.03","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3086","NCC(=O)N[C@@H](CC(N)=O)C(=O)O","InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1","pKaH1",2.9,,"No details",,,"S47",,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3086","NCC(=O)N[C@@H](CC(N)=O)C(=O)O","InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1","pKa1",8.3,,"No details",,,"S47",,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3086","NCC(=O)N[C@@H](CC(N)=O)C(=O)O","InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1","pKaH1",2.82,18,"C=0.015","E3bg","Approximate","L10",,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3086","NCC(=O)N[C@@H](CC(N)=O)C(=O)O","InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1","pKa1",8.44,18,"C=0.015","E3bg","Approximate","L10",,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3087","NC(=O)C[C@@](N)(O)C(=O)O","InChI=1S/C4H8N2O4/c5-2(7)1-4(6,10)3(8)9/h10H,1,6H2,(H2,5,7)(H,8,9)/t4-/m1/s1","pKaH1",2.28,25,"C=0.01","E3bh","Approximate","C26",,,"asparagine, α-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3087","NC(=O)C[C@@](N)(O)C(=O)O","InChI=1S/C4H8N2O4/c5-2(7)1-4(6,10)3(8)9/h10H,1,6H2,(H2,5,7)(H,8,9)/t4-/m1/s1","pKa1",7.2,25,"C=0.01","E3bh","Approximate","C26",,,"asparagine, α-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3088","NC(=O)C(O)[C@H](N)C(=O)O","InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2?/m0/s1","pKaH1",2.09,25,"C=0.01","E3bh","Uncertain","C26",,,"asparagine, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3088","NC(=O)C(O)[C@H](N)C(=O)O","InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2?/m0/s1","pKa1",8.29,25,"C=0.01","E3bh","Approximate","C26",,,"asparagine, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3089","CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O","InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1","pKaH1",2.83,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants","E3bh","Approximate","T19",,,"asparagine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3089","CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O","InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1","pKa1",8.23,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants","E3bh","Approximate","T19",,,"asparagine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3089","CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O","InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1","pKaH1",3,18,"C=0.015, LL configuration","E3bg","Approximate","L10",,,"asparagine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3089","CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O","InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1","pKa1",8.12,18,"C=0.015, LL configuration","E3bg","Approximate","L10",,,"asparagine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKaH1",2.122,1,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)","E1a","Reliable","S57","Thermodynamic quantities are derived from the results"," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa1",4.006,1,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)","E1a","Reliable","S57","Thermodynamic quantities are derived from the results"," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa2",10.604,1,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)","E1a","Approximate","S57","Thermodynamic quantities are derived from the results"," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","1 (assumed)", +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKaH1",2.054,12.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)","E1a","Reliable","S57","Thermodynamic quantities are derived from the results"," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa1",3.944,12.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)","E1a","Reliable","S57","Thermodynamic quantities are derived from the results"," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa2",10.304,12.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)","E1a","Approximate","S57","Thermodynamic quantities are derived from the results"," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","12.5 (assumed)", +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKaH1",1.99,25,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)","E1a","Reliable","S57","Thermodynamic quantities are derived from the results"," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa1",3.9,25,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)","E1a","Reliable","S57","Thermodynamic quantities are derived from the results"," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa2",10.002,25,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)","E1a","Approximate","S57","Thermodynamic quantities are derived from the results"," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","25 (assumed)", +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKaH1",1.945,37.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)","E1a","Approximate","S57","Thermodynamic quantities are derived from the results"," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa1",3.878,37.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)","E1a","Approximate","S57","Thermodynamic quantities are derived from the results"," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa2",9.742,37.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)","E1a","Approximate","S57","Thermodynamic quantities are derived from the results"," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","37.5 (assumed)", +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKaH1",1.907,50,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)","E1a","Approximate","S57","Thermodynamic quantities are derived from the results"," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa1",3.87,50,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)","E1a","Approximate","S57","Thermodynamic quantities are derived from the results"," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa2",9.512,50,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)","E1a","Approximate","S57","Thermodynamic quantities are derived from the results"," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","50 (assumed)", +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa1",3.895,25,"(c)","E1a","Reliable","B26",," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa2",9.842,25,"(c)","E1a","Reliable","B26",," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKaH1",2.01,25,"(c)","E1a","Approximate","B26",," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25 (assumed)", +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKaH1",2.05,20,"C=0.01","E3bg","Uncertain","A14",," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa1",3.97,20,"C=0.01","E3bg","Approximate","A14",," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","20 (assumed)", +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa2",10.04,20,"C=0.01","E3bg","Approximate","A14",," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","20 (assumed)", +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKaH1",1.95,0,"C=0.04","E3bh","Uncertain","S14",," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa1",3.83,0,"C=0.04","E3bh","Approximate","S14",," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","0 (assumed)", +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa2",10.41,0,"C=0.04","E3bh","Approximate","S14",," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","0 (assumed)", +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKaH1",1.68,30,"C=0.04","E3bh","Uncertain","S14",," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa1",3.63,30,"C=0.04","E3bh","Approximate","S14",," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","30 (assumed)", +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa2",9.57,30,"C=0.04","E3bh","Approximate","S14",," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","30 (assumed)", +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKaH1",2.01,25,"C=0.02","E3bh","Approximate","C26",," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa1",3.8,25,"C=0.02","E3bh","Approximate","C26",," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa2",9.93,25,"C=0.02","E3bh","Approximate","C26",," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKaH1",1.94,25,"Corrected from I=0.1 (KCl), uncert","E3bg","Uncertain","L61",," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa1",3.9,25,"Corrected from I=0.1 (KCl), uncert","E3bg","Approximate","L61",," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","25 (assumed)", +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa2",9.9,25,"Corrected from I=0.1 (KCl), uncert","E3bg","Approximate","L61",," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","25 (assumed)", +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKaH1",2.04,25,"C=0.02","E3bh","Uncertain","G50",," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa1",3.82,25,"C=0.02","E3bh","Approximate","G50",," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","25 (assumed)", +"perrin3090","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa2",9.86,25,"C=0.02","E3bh","Approximate","G50",," Other measurements: H34, S47","Aspartic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","25 (assumed)", +"perrin3093","O=C(O)C[C@H](NO)C(=O)O","InChI=1S/C4H7NO5/c6-3(7)1-2(5-10)4(8)9/h2,5,10H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKaH1",1.91,25,"C=0.02","E3bh","Uncertain","C26",,,"aspartic acid, hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3093","O=C(O)C[C@H](NO)C(=O)O","InChI=1S/C4H7NO5/c6-3(7)1-2(5-10)4(8)9/h2,5,10H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa1",3.51,25,"C=0.02","E3bh","Approximate","C26",,,"aspartic acid, hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","25 (assumed)", +"perrin3093","O=C(O)C[C@H](NO)C(=O)O","InChI=1S/C4H7NO5/c6-3(7)1-2(5-10)4(8)9/h2,5,10H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa2",9.11,25,"C=0.02","E3bh","Approximate","C26",,,"aspartic acid, hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","25 (assumed)", +"perrin3094","CCOC(=O)C[C@H](N)C(=O)OCC","InChI=1S/C8H15NO4/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6H,3-5,9H2,1-2H3/t6-/m0/s1","pKaH1",6.4,25,"C=0.04, as hydrochloride","E3bh","Approximate","E5",,,"Aspartic acid diethyl ester","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3095","NC(=O)C[C@H](N)C(N)=O","InChI=1S/C4H9N3O2/c5-2(4(7)9)1-3(6)8/h2H,1,5H2,(H2,6,8)(H2,7,9)/t2-/m0/s1","pKaH1",7,,"I=0.2, ""mixed"" constant","E3bg","Uncertain","C19",,,"Aspartic diamide","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3096","C[N+](C)(C)c1cccc(C(=O)O)c1","InChI=1S/C10H13NO2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3/p+1","pKaH1",3.217,25,"As hydrochloride, in aq. solutions","O6, R4","Reliable","W33",,,"m-Benzbetaine","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH",, +"perrin3097","C[N+](C)(C)c1ccc(C(=O)[O-])cc1","InChI=1S/C10H13NO2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3","pKaH1",3.245,25,"As hydrochloride, in aq. solutions","O6, R4","Reliable","W33",,,"p-Benzbetaine","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH",, +"perrin3098","NCc1ccc(C(=O)O)cc1","InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)","pKaH1",3.59,20,,"E3bg","Uncertain","G26",,,"Benzylamine-4-carboxylic acid","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3098","NCc1ccc(C(=O)O)cc1","InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)","pKa1",9.64,20,,"E3bg","Uncertain","G26",,,"Benzylamine-4-carboxylic acid","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3099","C[N+](C)(C)CC(=O)[O-]","InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3","pKaH1",1.83,0,"C=0.005 to 0.02, as hydrochloride, I=0.01 to 0.1 (KCl)","E3bh","Approximate","W11",,,"Betaine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3099","C[N+](C)(C)CC(=O)[O-]","InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3","pKaH1",1.843,18,"C=0.005 to 0.02, as hydrochloride, I=0.01 to 0.1 (KCl)","E3bh","Approximate","W11",,,"Betaine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3099","C[N+](C)(C)CC(=O)[O-]","InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3","pKaH1",1.833,25,"C=0.005 to 0.02, as hydrochloride, I=0.01 to 0.1 (KCl)","E3bh","Approximate","W11",,,"Betaine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3100","C[N+](C)(C)CCCC(=O)[O-]","InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3","pKaH1",3.94,20,,"E3bg","Uncertain","W8",,,"γ-Butyrobetaine","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3101","NOCC[C@H](N)C(=O)O","InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1","pKaH2",2.4,25,"C=0.02, as sulphate, ""mixed"" constants","E3bg","Uncertain","T10",,,"Canaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3101","NOCC[C@H](N)C(=O)O","InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1","pKaH1",3.7,25,"C=0.02, as sulphate, ""mixed"" constants","E3bg","Uncertain","T10",,,"Canaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3101","NOCC[C@H](N)C(=O)O","InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1","pKa1",9.2,25,"C=0.02, as sulphate, ""mixed"" constants","E3bg","Uncertain","T10",,,"Canaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3102","NC(N)=NOCC[C@H](N)C(=O)O","InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1","pKaH2",2.5,25,"C=0.02, as sulphate, ""mixed"" constants","E3bg","Uncertain","T10",,,"Canavanine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3102","NC(N)=NOCC[C@H](N)C(=O)O","InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1","pKaH1",6.6,25,"C=0.02, as sulphate, ""mixed"" constants","E3bg","Uncertain","T10",,,"Canavanine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3102","NC(N)=NOCC[C@H](N)C(=O)O","InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1","pKa1",9.25,25,"C=0.02, as sulphate, ""mixed"" constants","E3bg","Uncertain","T10",,,"Canavanine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3103","NC(=O)NCCC[C@H](N)C(=O)O","InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1","pKaH1",2.43,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",,,"L-Citrulline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3103","NC(=O)NCCC[C@H](N)C(=O)O","InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1","pKa1",9.41,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",,,"L-Citrulline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3104","CN(CC(=O)O)C(=N)N","InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)","pKaH1",2.63,25,"C=0.02","E3bh","Approximate","F2",," Other measurement: E1","Creatine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3104","CN(CC(=O)O)C(=N)N","InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)","pKaH1",2.54,17,"C=0.05","E3bh","Approximate","C7",," Other measurement: E1","Creatine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3104","CN(CC(=O)O)C(=N)N","InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)","pKaH1",2.57,25,"C=0.1","E3bh","Approximate","C7",," Other measurement: E1","Creatine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3104","CN(CC(=O)O)C(=N)N","InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)","pKaH1",2.58,30,"C=0.02","E3bh","Approximate","C7",," Other measurement: E1","Creatine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3104","CN(CC(=O)O)C(=N)N","InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)","pKa1",14.28,12,"C=0.02","Solubility","Uncertain","H1",," Other measurement: E1","Creatine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3104","CN(CC(=O)O)C(=N)N","InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)","pKaH1",2.753,15,"C=0.02",,,"D9",," Other measurement: E1","Creatine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3104","CN(CC(=O)O)C(=N)N","InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)","pKaH1",2.73,25,"C=0.02",,,"D9",," Other measurement: E1","Creatine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3104","CN(CC(=O)O)C(=N)N","InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)","pKaH1",2.737,35,"C=0.02",,,"D9",," Other measurement: E1","Creatine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3104","CN(CC(=O)O)C(=N)N","InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)","pKaH1",2.75,45,"C=0.02",,,"D9",," Other measurement: E1","Creatine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3104","CN(CC(=O)O)C(=N)N","InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)","pKaH1",2.758,55,"C=0.02",,,"D9",," Other measurement: E1","Creatine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3105","N[C@@H](CS(=O)(=O)O)C(=O)O","InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1","pKaH1",1.3,25,"C=0.1, ""mixed"" constants","E3bh","Very uncertain","A65",,,"Cysteic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3105","N[C@@H](CS(=O)(=O)O)C(=O)O","InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1","pKa1",1.89,25,"C=0.1, ""mixed"" constants","E3bh","Very uncertain","A65",,,"Cysteic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3105","N[C@@H](CS(=O)(=O)O)C(=O)O","InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1","pKa2",8.7,25,"C=0.1, ""mixed"" constants","E3bh","Uncertain","A65",,,"Cysteic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","25 (assumed)", +"perrin3106","N[C@@H](CS)C(=O)O","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKa1",8.48,25,"I=0.15, ""mixed"" constants","E3bg","Approximate","L41",," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40","Cysteine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3106","N[C@@H](CS)C(=O)O","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKa2",10.55,25,"I=0.15, ""mixed"" constants","E3bg","Approximate","L41",," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40","Cysteine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3106","N[C@@H](CS)C(=O)O","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKaH1",1.92,20,"C=0.01, as hydrochloride","E3bg","Uncertain","A14",," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40","Cysteine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3106","N[C@@H](CS)C(=O)O","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKa1",8.4,20,"C=0.01, as hydrochloride","E3bg","Approximate","A14",," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40","Cysteine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A","20 (assumed)", +"perrin3106","N[C@@H](CS)C(=O)O","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKa2",10.34,20,"C=0.01, as hydrochloride","E3bg","Approximate","A14",," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40","Cysteine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A","20 (assumed)", +"perrin3106","N[C@@H](CS)C(=O)O","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKaH1",1.9,30,"C=0.02, as hydrochloride","E3bh","Approximate","C6",," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40","Cysteine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3106","N[C@@H](CS)C(=O)O","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKa1",8.24,30,"C=0.02, as hydrochloride","E3bh","Approximate","C6",," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40","Cysteine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3106","N[C@@H](CS)C(=O)O","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKa2",10.36,30,"C=0.02, as hydrochloride","E3bh","Approximate","C6",," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40","Cysteine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3106","N[C@@H](CS)C(=O)O","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKa1",8.27,25,"I=0.1 (KCl), ""mixed"" constants","E3bg","Approximate","G39",," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40","Cysteine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3106","N[C@@H](CS)C(=O)O","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKa2",10.42,25,"I=0.1 (KCl), ""mixed"" constants","E3bg","Approximate","G39",," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40","Cysteine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3106","N[C@@H](CS)C(=O)O","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKa1",8.36,25,"Corrected from I=0.1 (KCl)","E3bg","Approximate","G39",," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40","Cysteine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3106","N[C@@H](CS)C(=O)O","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKa2",10.66,25,"Corrected from I=0.1 (KCl)","E3bg","Approximate","G39",," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40","Cysteine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3106","N[C@@H](CS)C(=O)O","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKaH1",1.71,25,"C=0.02 to 0.04, I=0.02 to 0.16","E3bh","Uncertain","B85",," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40","Cysteine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3106","N[C@@H](CS)C(=O)O","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKa1",8.33,25,"C=0.02 to 0.04, I=0.02 to 0.16","E3bh","Uncertain","B85",," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40","Cysteine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3106","N[C@@H](CS)C(=O)O","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKa2",10.78,25,"C=0.02 to 0.04, I=0.02 to 0.16","E3bh","Uncertain","B85",," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40","Cysteine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A","25 (assumed)", +"perrin3106","N[C@@H](CS)C(=O)O","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKa1",8.1,"not_stated","In 0.1M borate buffers","O5","Uncertain","D21",," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40","Cysteine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3106","N[C@@H](CS)C(=O)O","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKa2",10.4,"not_stated","In 0.1M borate buffers","O5","Uncertain","D21",," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40","Cysteine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3108","CCSC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKaH1",1.94,"not_stated","C=0.1","E3bg","Uncertain","R5",,,"cysteine, S-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3108","CCSC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",8.69,"not_stated","C=0.1","E3bg","Uncertain","R5",,,"cysteine, S-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3109","CSC[C@H](N)C(=O)O","InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1","pKa1",8.75,25,"C=0.01, I=0.15(NaCl), ""mixed"" constant","E3bg","Approximate","G43",,,"cysteine, S-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3110","CCOC(=O)[C@@H](N)CS","InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1","pKaH1",6.69,23,,,,"D8",,,"Cysteine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3110","CCOC(=O)[C@@H](N)CS","InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1","pKa1",9.17,23,,,,"D8",,,"Cysteine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3111","COC(=O)[C@@H](N)CS","InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1","pKaH1",6.56,25,"I=0.15, ""mixed"" constants","E3bg","Approximate","L41",," Tautomeric ratios in cysteine ethyl ester, see ref. B52","Cysteine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3111","COC(=O)[C@@H](N)CS","InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1","pKa1",8.99,25,"I=0.15, ""mixed"" constants","E3bg","Approximate","L41",," Tautomeric ratios in cysteine ethyl ester, see ref. B52","Cysteine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3111","COC(=O)[C@@H](N)CS","InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1","pKaH1",6.5,,"I=0.01","E3dg","Approximate","D3",," Tautomeric ratios in cysteine ethyl ester, see ref. B52","Cysteine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3112","N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O","InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1","pKaH2","<1",35,"C=0.005, I=0.1 (KCl), ""mixed"" constants","E3bg","Uncertain","G56",," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84","Cystine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3112","N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O","InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1","pKaH1",2.1,35,"C=0.005, I=0.1 (KCl), ""mixed"" constants","E3bg","Uncertain","G56",," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84","Cystine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3112","N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O","InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1","pKa1",8.02,35,"C=0.005, I=0.1 (KCl), ""mixed"" constants","E3bg","Approximate","G56",," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84","Cystine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A","35 (assumed)", +"perrin3112","N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O","InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1","pKa2",8.71,35,"C=0.005, I=0.1 (KCl), ""mixed"" constants","E3bg","Approximate","G56",," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84","Cystine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A","35 (assumed)", +"perrin3112","N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O","InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1","pKa1",8.03,20,"I=0.15","E3bg","Uncertain","H38",," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84","Cystine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3112","N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O","InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1","pKa2",8.8,20,"I=0.15","E3bg","Uncertain","H38",," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84","Cystine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3112","N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O","InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1","pKaH2","<1",30,"C=0.02, as hydrochloride, pH dependence of redox potentials",,"Uncertain","C6",," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84","Cystine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3112","N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O","InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1","pKaH1",1.7,30,"C=0.02, as hydrochloride, pH dependence of redox potentials",,"Uncertain","C6",," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84","Cystine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3112","N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O","InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1","pKa1",7.48,30,"C=0.02, as hydrochloride, pH dependence of redox potentials",,"Uncertain","C6",," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84","Cystine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3112","N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O","InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1","pKa2",9.02,30,"C=0.02, as hydrochloride, pH dependence of redox potentials",,"Uncertain","C6",," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84","Cystine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3116","NCCC(N)C(=O)O","InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)","pKaH2",1.85,20,"C=0.1, as hydrochloride, ""mixed"" constant","E3bg","Approximate","A14",,,"DL-2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3116","NCCC(N)C(=O)O","InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)","pKaH1",8.28,20,"C=0.01, as hydrochloride","E3bg","Approximate","A14",,,"DL-2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3116","NCCC(N)C(=O)O","InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)","pKa1",10.5,20,"C=0.01, as hydrochloride","E3bg","Approximate","A14",,,"DL-2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3117","NCC(N)C(=O)O","InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)","pKaH2",1.23,20,"C=0.1, as hydrobromide, ""mixed"" constant","E3bg","Approximate","A14",,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3117","NCC(N)C(=O)O","InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)","pKaH1",6.73,20,"C=0.01, as hydrobromide","E3bg","Approximate","A14",,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3117","NCC(N)C(=O)O","InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)","pKa1",9.56,20,"C=0.01, as hydrobromide","E3bg","Approximate","A14",,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3117","NCC(N)C(=O)O","InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)","pKaH2",1.33,25,"C=0.1, as hydrochloride, ""mixed"" constant","E3bh","Approximate","G52",,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3117","NCC(N)C(=O)O","InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)","pKaH1",6.8,25,"C=0.1, as hydrochloride, ""mixed"" constant","E3bh","Approximate","G52",,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3117","NCC(N)C(=O)O","InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)","pKa1",9.6,25,"C=0.1, as hydrochloride, ""mixed"" constant","E3bh","Approximate","G52",,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3118","NC(CCCCC(N)C(=O)O)C(=O)O","InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)","pKaH2",1.84,20,"I=0.15","E3bg","Uncertain","H38",,,"2,7-Diaminosuberic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3118","NC(CCCCC(N)C(=O)O)C(=O)O","InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)","pKaH1",2.64,20,"I=0.15","E3bg","Uncertain","H38",,,"2,7-Diaminosuberic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3118","NC(CCCCC(N)C(=O)O)C(=O)O","InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)","pKa1",9.23,20,"I=0.15","E3bg","Approximate","H38",,,"2,7-Diaminosuberic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3118","NC(CCCCC(N)C(=O)O)C(=O)O","InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)","pKa2",9.89,20,"I=0.15","E3bg","Approximate","H38",,,"2,7-Diaminosuberic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3120","CN(C)CCC(=O)O","InChI=1S/C5H11NO2/c1-6(2)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8)","pKaH1",9.85,25,"C=0.02, as hydrochloride, ""mixed"" constant","E3bg","Approximate","C27",,,"3-Dimethylaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3121","CCOC(=O)CCN(C)C","InChI=1S/C7H15NO2/c1-4-10-7(9)5-6-8(2)3/h4-6H2,1-3H3","pKaH1",8.54,25,"C=0.02, as hydrochloride","E3bg","Approximate","C27",,,"3-Dimethylaminopropionic acid ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3122","NCCOP(=O)(c1ccccc1)c1ccccc1","InChI=1S/C14H16NO2P/c15-11-12-17-18(16,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12,15H2","pKaH1",8.22,25,"C=0.002, I=0.15 (KCl), concentration constant","E3bg","Approximate","F25",,,"D-Diphenylphosphorylethanolamine","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3123","CCNCC(=O)N(CC)CC","InChI=1S/C8H18N2O/c1-4-9-7-8(11)10(5-2)6-3/h9H,4-7H2,1-3H3","pKb",5.22,26,"No details","E3b","Uncertain","B97",,,"N-Ethylglycine diethylamide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"B",, +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",2.16,20,"C=0.01","E3bg","Uncertain","A14",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa1",4.36,20,"C=0.01","E3bg","Approximate","A14",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","20 (assumed)", +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa2",9.98,20,"C=0.01","E3bg","Approximate","A14",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","20 (assumed)", +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",2.13,25,"C=0.04","E3bh","Approximate","K34",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa1",4.31,25,"C=0.04","E3bh","Approximate","K34",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa2",9.76,25,"C=0.04","E3bh","Approximate","K34",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",2.1,25,"C=0.04","E3bh","Approximate","S14",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa1",4.07,25,"C=0.04","E3bh","Approximate","S14",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa2",9.47,25,"C=0.04","E3bh","Approximate","S14",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",2.22,78,"C=0.04","Kin","Uncertain","W41",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa1",4.46,78,"C=0.04","Kin","Uncertain","W41",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKb(2nd-conjugate)",3.78,78,"C=0.04","Kin","Uncertain","W41",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"B",, +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",2.44,118,"C=0.04","Kin","Uncertain","W41",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa1",4.76,118,"C=0.04","Kin","Uncertain","W41",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKb(2nd-conjugate)",3.81,118,"C=0.04","Kin","Uncertain","W41",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"B",, +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",2.3,25,"Corrected from I=0.1(KCl)","E3bg","Uncertain","L61",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa1",4.51,25,"Corrected from I=0.1(KCl)","E3bg","Uncertain","L61",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa2",9.95,25,"Corrected from I=0.1(KCl)","E3bg","Approximate","L61",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","25 (assumed)", +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",2.11,25,"No details",,"Uncertain","S47",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa1",4.06,25,"No details",,"Uncertain","S47",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa2",9.45,25,"No details",,"Uncertain","S47",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3126","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",2.59,25,"As above, but in D2O, taking pK of thymol blue in D2O=2.05","O4","Approximate","H67",," Other measurement H34","L-Glutamic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"D2O" +"perrin3128","N[C@H](C(=O)O)C(O)CC(=O)O","InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2?,4-/m0/s1","pKaH1",2.27,25,"C=0.038","E3bh","Approximate","K34",,,"glutamic acid, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3128","N[C@H](C(=O)O)C(O)CC(=O)O","InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2?,4-/m0/s1","pKa1",4.29,25,"C=0.038","E3bh","Approximate","K34",,,"glutamic acid, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3128","N[C@H](C(=O)O)C(O)CC(=O)O","InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2?,4-/m0/s1","pKa2",9.66,25,"C=0.038","E3bh","Approximate","K34",,,"glutamic acid, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3129","NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C11H21N3O5/c12-6-2-1-3-7(13)10(17)14-8(11(18)19)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1","pKaH2",2.98,0,"C=0.01, ""mixed"" constants","E3dh","Approximate","G53",,,"glutamic acid, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3129","NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C11H21N3O5/c12-6-2-1-3-7(13)10(17)14-8(11(18)19)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1","pKaH1",4.47,0,"C=0.01, ""mixed"" constants","E3dh","Approximate","G53",,,"glutamic acid, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3129","NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C11H21N3O5/c12-6-2-1-3-7(13)10(17)14-8(11(18)19)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1","pKa1",8.45,0,"C=0.01, ""mixed"" constants","E3dh","Approximate","G53",,,"glutamic acid, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3129","NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C11H21N3O5/c12-6-2-1-3-7(13)10(17)14-8(11(18)19)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1","pKa2",11.3,0,"C=0.01, ""mixed"" constants","E3dh","Approximate","G53",,,"glutamic acid, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3130","CCOC(=O)CC[C@H](N)C(=O)OCC","InChI=1S/C9H17NO4/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h7H,3-6,10H2,1-2H3/t7-/m0/s1","pKaH1",7.035,25,"I=0.008 to 0.08","E3ah, R4","Approximate","N18",,,"Glutamic acid diethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3131","N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O","InChI=1S/C12H15NO4/c13-10(12(15)16)6-7-11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,15,16)/t10-/m0/s1","pKaH1",2.17,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Uncertain","E22",,,"L-Glutamic acid γ-monobenzyl ester","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3131","N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O","InChI=1S/C12H15NO4/c13-10(12(15)16)6-7-11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,15,16)/t10-/m0/s1","pKa1",9,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",,,"L-Glutamic acid γ-monobenzyl ester","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3132","CCOC(=O)[C@@H](N)CCC(=O)O","InChI=1S/C7H13NO4/c1-2-12-7(11)5(8)3-4-6(9)10/h5H,2-4,8H2,1H3,(H,9,10)/t5-/m0/s1","pKaH1",3.846,25,"I=0.004 to 0.08 (K1), 0.005 to 0.5 (K2)","E3ah, R4","Approximate","N18",,,"Glutamic acid α-monoethyl ester","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3132","CCOC(=O)[C@@H](N)CCC(=O)O","InChI=1S/C7H13NO4/c1-2-12-7(11)5(8)3-4-6(9)10/h5H,2-4,8H2,1H3,(H,9,10)/t5-/m0/s1","pKa1",7.838,25,"I=0.004 to 0.08 (K1), 0.005 to 0.5 (K2)","E3ah, R4","Approximate","N18",,,"Glutamic acid α-monoethyl ester","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3133","CCOC(=O)CC[C@H](N)C(=O)O","InChI=1S/C7H13NO4/c1-2-12-6(9)4-3-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1","pKaH1",2.148,25,"I=0.008 to 0.24 (K1), 0.008 (K2)","E3ah, R4","Approximate","N18",,,"Glutamic acid γ-monoethyl ester","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3133","CCOC(=O)CC[C@H](N)C(=O)O","InChI=1S/C7H13NO4/c1-2-12-6(9)4-3-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1","pKa1",9.19,25,"I=0.008 to 0.24 (K1), 0.008 (K2)","E3ah, R4","Approximate","N18",,,"Glutamic acid γ-monoethyl ester","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3134","NC(=O)CC[C@H](N)C(=O)O","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1","pKa1",9.28,,"I=0.2, ""mixed"" constant","E3bg","Approximate","C19",,,"L-Glutamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3134","NC(=O)CC[C@H](N)C(=O)O","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1","pKaH1",2.17,25,"C~0.1 (K1), 0.03 (K2), ""mixed"" constants","E3bh","Uncertain","M35",,,"L-Glutamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3134","NC(=O)CC[C@H](N)C(=O)O","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1","pKa1",9.13,25,"C~0.1 (K1), 0.03 (K2), ""mixed"" constants","E3bh","Uncertain","M35",,,"L-Glutamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3136","CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O","InChI=1S/C11H21N3O4/c1-6(2)5-7(12)10(16)14-8(11(17)18)3-4-9(13)15/h6-8H,3-5,12H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t7-,8-/m0/s1","pKaH1",2.99,18,"C=0.015","E3bg","Approximate","L10",,,"L-Glutamine, L-leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3136","CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O","InChI=1S/C11H21N3O4/c1-6(2)5-7(12)10(16)14-8(11(17)18)3-4-9(13)15/h6-8H,3-5,12H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t7-,8-/m0/s1","pKa1",8.11,18,"C=0.015","E3bg","Approximate","L10",,,"L-Glutamine, L-leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3139","CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O","InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1","pKaH1",9.2,25,"I=0.16, ""mixed"" constant","E3b","Approximate","M19",,,"glutathione, S-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",10.3404,5,"(m), I=0.009 to 0.05, corrected for complex formation by Ag+","E1ch, R4","Reliable","D5",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",10.0478,15,"(m), I=0.009 to 0.05, corrected for complex formation by Ag+","E1ch, R4","Reliable","D5",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.7775,25,"(m), I=0.009 to 0.05, corrected for complex formation by Ag+","E1ch, R4","Reliable","D5",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.5277,35,"(m), I=0.009 to 0.05, corrected for complex formation by Ag+","E1ch, R4","Reliable","D5",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.2956,45,"(m), I=0.009 to 0.05, corrected for complex formation by Ag+","E1ch, R4","Reliable","D5",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.4176,5,"(m), m=0.005 to 0.03, I=0.1 to3","E1b","Reliable","K25",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.398,10,"(m), m=0.005 to 0.03, I=0.1 to3","E1b","Reliable","K25",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.3795,15,"(m), m=0.005 to 0.03, I=0.1 to3","E1b","Reliable","K25",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.364,20,"(m), m=0.005 to 0.03, I=0.1 to3","E1b","Reliable","K25",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.3508,25,"(m), m=0.005 to 0.03, I=0.1 to3","E1b","Reliable","K25",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.3404,30,"(m), m=0.005 to 0.03, I=0.1 to3","E1b","Reliable","K25",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.3318,35,"(m), m=0.005 to 0.03, I=0.1 to3","E1b","Reliable","K25",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.3212,45,"(m), m=0.005 to 0.03, I=0.1 to3","E1b","Reliable","K25",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.3194,50,"(m), m=0.005 to 0.03, I=0.1 to3","E1b","Reliable","K25",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.3194,55,"(m), m=0.005 to 0.03, I=0.1 to3","E1b","Reliable","K25",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.3971,10,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)","E1a","Reliable","K26",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",10.1928,10,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)","E1a","Reliable","K26",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.38,15,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)","E1a","Reliable","K26",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",10.0493,15,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)","E1a","Reliable","K26",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.364,20,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)","E1a","Reliable","K26",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.9103,20,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)","E1a","Reliable","K26",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.3503,25,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)","E1a","Reliable","K26",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.7796,25,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)","E1a","Reliable","K26",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.3394,30,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)","E1a","Reliable","K26",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.6517,30,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)","E1a","Reliable","K26",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.3312,35,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)","E1a","Reliable","K26",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.53,35,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)","E1a","Reliable","K26",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.3266,40,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)","E1a","Reliable","K26",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.4124,40,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)","E1a","Reliable","K26",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.3242,45,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)","E1a","Reliable","K26",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.2988,45,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)","E1a","Reliable","K26",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.32,50,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)","E1a","Reliable","K26",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.1887,50,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)","E1a","Reliable","K26",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.405,10,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)","E1a","Reliable","O11",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",10.205,10,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)","E1a","Reliable","O11",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.366,20,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)","E1a","Reliable","O11",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.913,20,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)","E1a","Reliable","O11",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.35,25,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)","E1a","Reliable","O11",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.778,25,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)","E1a","Reliable","O11",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.338,30,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)","E1a","Reliable","O11",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.647,30,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)","E1a","Reliable","O11",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.318,40,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)","E1a","Reliable","O11",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.406,40,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)","E1a","Reliable","O11",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.313,45,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)","E1a","Reliable","O11",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.292,45,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)","E1a","Reliable","O11",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",10.264,5,"I=0.01","E3bg","Approximate","D6",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.968,15,"I=0.01","E3bg","Approximate","D6",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.66,25,"I=0.01","E3bg","Approximate","D6",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.445,35,"I=0.01","E3bg","Approximate","D6",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.214,45,"I=0.01","E3bg","Approximate","D6",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",8.982,55,"I=0.01","E3bg","Approximate","D6",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.86,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01 M DCl in D2O as 1.70","E3bg","Approximate","L43",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"D2O" +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",10.28,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01 M DCl in D2O as 1.70","E3bg","Approximate","L43",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",,"D2O" +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.47,25,"I=0.11, ""mixed"" constants","E3bg","Approximate","L43",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.65,25,"I=0.11, ""mixed"" constants","E3bg","Approximate","L43",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.38,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.76,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.41,25,"C=0.1, ""mixed"" constants","E3bh","Approximate","C41",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.75,25,"C=0.1, ""mixed"" constants","E3bh","Approximate","C41",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.27,0,"C=0.018","E3dh","Approximate","B90",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",10.36,0,"C=0.018","E3dh","Approximate","B90",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.29,20,"C=0.018","E3dh","Approximate","B90",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.79,20,"C=0.018","E3dh","Approximate","B90",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.78,25,"Corrected from I=0.15(KNO3)","E3bg","Approximate","T3",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.43,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants","E3bg","Approximate","B20",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.62,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants","E3bg","Approximate","B20",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.33,20,"C=0.05, concentration constants","E3bg","Approximate","G22",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.8,20,"C=0.05, concentration constants","E3bg","Approximate","G22",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.308,25,"(m) I=0.1 to 2.75","E1b","Approximate","H32",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.745,25,"(m) I=0.1 to 2.75","E1b","Approximate","H32",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.752,20,"In 99.6% D2O, deuterium gas electrode","E3d","Approximate","S27",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"D2O" +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",10.379,20,"In 99.6% D2O, deuterium gas electrode","E3d","Approximate","S27",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",,"D2O" +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.24,25,"I=0.11 (mainly NaClO4), concentration constant, -logf+ taken=0.10, C=0.05","O4","Approximate","H67",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.78,25,"As above, but in D2O, taking pK of thymol blue in D2O=2.05","O4","Approximate","H67",," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"D2O" +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.33,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h","Approximate","M49","Thermodynamic quantities are derived from the results"," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.62,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h","Approximate","M49","Thermodynamic quantities are derived from the results"," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.31,25,"C=0.01, ""mixed"" constants","E3bh","Approximate","M49","Thermodynamic quantities are derived from the results"," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3140","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.69,25,"C=0.01, ""mixed"" constants","E3bh","Approximate","M49","Thermodynamic quantities are derived from the results"," Other measurements: A14, C10, C61, I14, L41, S47, S80","Glycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3142","C[C@H](N)C(=O)NCC(=O)O","InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1","pKaH1",3.17,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",," Other measurement: H34","glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3142","C[C@H](N)C(=O)NCC(=O)O","InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1","pKa1",8.18,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",," Other measurement: H34","glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3142","C[C@H](N)C(=O)NCC(=O)O","InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1","pKa1",8.21,25,"C=0.02","E3bg","Approximate","P19",," Other measurement: H34","glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3142","C[C@H](N)C(=O)NCC(=O)O","InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1","pKaH1",3.16,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h","Uncertain","M49",," Other measurement: H34","glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3142","C[C@H](N)C(=O)NCC(=O)O","InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1","pKa1",7.78,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h","Uncertain","M49",," Other measurement: H34","glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3142","C[C@H](N)C(=O)NCC(=O)O","InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1","pKaH1",3.14,25,"C=0.01, ""mixed"" constants","E3bh","Uncertain","M49",," Other measurement: H34","glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3142","C[C@H](N)C(=O)NCC(=O)O","InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1","pKa1",8.25,25,"C=0.01, ""mixed"" constants","E3bh","Uncertain","M49",," Other measurement: H34","glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3143","C[C@H](N)C(=O)NCC(=O)NCC(=O)O","InChI=1S/C7H13N3O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)/t4-/m0/s1","pKaH1",3.19,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants","E3bh","Approximate","T9",,,"glycine, alanylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3143","C[C@H](N)C(=O)NCC(=O)NCC(=O)O","InChI=1S/C7H13N3O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)/t4-/m0/s1","pKa1",8.15,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants","E3bh","Approximate","T9",,,"glycine, alanylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3144","NC(=O)C[C@H](N)C(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-3(1-4(8)10)6(13)9-2-5(11)12/h3H,1-2,7H2,(H2,8,10)(H,9,13)(H,11,12)/t3-/m0/s1","pKaH1",2.9,18,"C=0.015","E3bg","Approximate","L10",,,"glycine, L-asparaginyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3144","NC(=O)C[C@H](N)C(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-3(1-4(8)10)6(13)9-2-5(11)12/h3H,1-2,7H2,(H2,8,10)(H,9,13)(H,11,12)/t3-/m0/s1","pKa1",7.25,18,"C=0.015","E3bg","Approximate","L10",,,"glycine, L-asparaginyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3145","N[C@@H](CC(=O)O)C(=O)NCC(=O)O","InChI=1S/C6H10N2O5/c7-3(1-4(9)10)6(13)8-2-5(11)12/h3H,1-2,7H2,(H,8,13)(H,9,10)(H,11,12)/t3-/m0/s1","pKaH1",2.1,,"No details",,"Uncertain","S47",,,"glycine, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3145","N[C@@H](CC(=O)O)C(=O)NCC(=O)O","InChI=1S/C6H10N2O5/c7-3(1-4(9)10)6(13)8-2-5(11)12/h3H,1-2,7H2,(H,8,13)(H,9,10)(H,11,12)/t3-/m0/s1","pKa1",4.53,,"No details",,"Uncertain","S47",,,"glycine, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3145","N[C@@H](CC(=O)O)C(=O)NCC(=O)O","InChI=1S/C6H10N2O5/c7-3(1-4(9)10)6(13)8-2-5(11)12/h3H,1-2,7H2,(H,8,13)(H,9,10)(H,11,12)/t3-/m0/s1","pKa2",9.07,,"No details",,"Uncertain","S47",,,"glycine, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3146","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKa2",8.08,30,"C=0.002, I=0.1 (KCl), ""mixed"" constant","E3bg","Approximate","C17",,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3146","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKaH1",2.5,"not_stated","I=0.5(KNO3), concentration constants","E3bg","Uncertain","T12",,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3146","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKa2",8.11,"not_stated","I=0.5(KNO3), concentration constants","E3bg","Uncertain","T12",,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3148","CCCCNCC(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-7-5-6(8)9/h7H,2-5H2,1H3,(H,8,9)","pKaH1",2.35,25,"C=0.1","E3bh","Approximate","C41",,,"glycine, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3148","CCCCNCC(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-7-5-6(8)9/h7H,2-5H2,1H3,(H,8,9)","pKa1",10.25,25,"C=0.1","E3bh","Approximate","C41",,,"glycine, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3148","CCCCNCC(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-7-5-6(8)9/h7H,2-5H2,1H3,(H,8,9)","pKaH1",2.29,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants","E3bg","Approximate","B20",,,"glycine, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3148","CCCCNCC(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-7-5-6(8)9/h7H,2-5H2,1H3,(H,8,9)","pKa1",10.07,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants","E3bg","Approximate","B20",,,"glycine, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3149","O=C(O)CN=C1CCCC1","InChI=1S/C7H11NO2/c9-7(10)5-8-6-3-1-2-4-6/h1-5H2,(H,9,10)","pKaH1",8.72,,,"Polarogr.",,"B102",,,"glycine, N-cyclopentylidene-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3150","O=C(O)CN=C1CCCCC1","InChI=1S/C8H13NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-6H2,(H,10,11)","pKaH1",9.48,,,"Polarogr.",,"B102",,,"glycine, N-cyclohexylidene-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3153","CCN(CC)CC(=O)O","InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)","pKaH1",2.04,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants","E3bg","Uncertain","B20",,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3153","CCN(CC)CC(=O)O","InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)","pKa1",10.47,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants","E3bg","Approximate","B20",,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3154","CN(C)CC(=O)O","InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)","pKa1",10.3371,5,"(m), I=0.008 to 0.06, corrected for complex formation by Ag+","E1ch, R4","Reliable","D5","Thermodynamic quantities are derived from the results",,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3154","CN(C)CC(=O)O","InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)","pKa1",10.1317,15,"(m), I=0.008 to 0.06, corrected for complex formation by Ag+","E1ch, R4","Reliable","D5","Thermodynamic quantities are derived from the results",,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3154","CN(C)CC(=O)O","InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)","pKa1",9.94,25,"(m), I=0.008 to 0.06, corrected for complex formation by Ag+","E1ch, R4","Reliable","D5","Thermodynamic quantities are derived from the results",,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3154","CN(C)CC(=O)O","InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)","pKa1",9.7583,35,"(m), I=0.008 to 0.06, corrected for complex formation by Ag+","E1ch, R4","Reliable","D5","Thermodynamic quantities are derived from the results",,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3154","CN(C)CC(=O)O","InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)","pKa1",9.5803,45,"(m), I=0.008 to 0.06, corrected for complex formation by Ag+","E1ch, R4","Reliable","D5","Thermodynamic quantities are derived from the results",,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3154","CN(C)CC(=O)O","InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)","pKa1",9.868,25,"I=0.013","E3bg","Approximate","D6",,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3154","CN(C)CC(=O)O","InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)","pKa1",9.8,25,"I=0.15, ""mixed"" constant","E3dg","Approximate","L39",,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3154","CN(C)CC(=O)O","InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)","pKaH1",2.08,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants","E3bg","Uncertain","B20",,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3154","CN(C)CC(=O)O","InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)","pKa1",9.8,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants","E3bg","Approximate","B20",,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3154","CN(C)CC(=O)O","InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)","pKaH1",1.94,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",,,"D8",,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3155","CN(C)CC(=O)NCC(=O)O","InChI=1S/C6H12N2O3/c1-8(2)4-5(9)7-3-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)","pKaH1",3.11,25,"C=0.01, as hydrochloride","E3bg","Approximate","D11",,,"glycine, N,N-dimethylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3155","CN(C)CC(=O)NCC(=O)O","InChI=1S/C6H12N2O3/c1-8(2)4-5(9)7-3-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)","pKa1",8.09,25,"C=0.01, as hydrochloride","E3bg","Approximate","D11",,,"glycine, N,N-dimethylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3156","CC(C)C[C@@H](C(=O)NCC(=O)O)N(C)C","InChI=1S/C10H20N2O3/c1-7(2)5-8(12(3)4)10(15)11-6-9(13)14/h7-8H,5-6H2,1-4H3,(H,11,15)(H,13,14)/t8-/m0/s1","pKaH2",7.78,25,"I=0.25",,,"D8",,,"glycine, N,N-dimethyl-leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3157","CCNCC(=O)O","InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)","pKaH1",2.34,25,"C=0.1, ""mixed"" constants","E3bh","Approximate","C41",,,"glycine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3157","CCNCC(=O)O","InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)","pKa1",10.23,25,"C=0.1, ""mixed"" constants","E3bh","Approximate","C41",,,"glycine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3157","CCNCC(=O)O","InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)","pKaH1",2.3,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants","E3bg","Approximate","B20",,,"glycine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3157","CCNCC(=O)O","InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)","pKa1",10.1,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants","E3bg","Approximate","B20",,,"glycine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3158","NC(=O)CC[C@H](N)C(=O)NCC(=O)O","InChI=1S/C7H13N3O4/c8-4(1-2-5(9)11)7(14)10-3-6(12)13/h4H,1-3,8H2,(H2,9,11)(H,10,14)(H,12,13)/t4-/m0/s1","pKaH1",3.15,25,"C=approx. 0.1 (K1), 0.03 (K2), ""mixed"" constants","E3bh","Uncertain","M35",,,"glycine, glutaminyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3158","NC(=O)CC[C@H](N)C(=O)NCC(=O)O","InChI=1S/C7H13N3O4/c8-4(1-2-5(9)11)7(14)10-3-6(12)13/h4H,1-3,8H2,(H2,9,11)(H,10,14)(H,12,13)/t4-/m0/s1","pKa1",7.52,25,"C=approx. 0.1 (K1), 0.03 (K2), ""mixed"" constants","E3bh","Uncertain","M35",,,"glycine, glutaminyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.1574,5,"(m) I=0.01 to 0.10","E1a","Reliable","K29",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.1495,10,"(m) I=0.01 to 0.10","E1a","Reliable","K29",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.1444,15,"(m) I=0.01 to 0.10","E1a","Reliable","K29",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.1409,20,"(m) I=0.01 to 0.10","E1a","Reliable","K29",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.1397,25,"(m) I=0.01 to 0.10","E1a","Reliable","K29",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.141,30,"(m) I=0.01 to 0.10","E1a","Reliable","K29",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.142,35,"(m) I=0.01 to 0.10","E1a","Reliable","K29",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.1459,40,"(m) I=0.01 to 0.10","E1a","Reliable","K29",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.1519,45,"(m) I=0.01 to 0.10","E1a","Reliable","K29",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.1599,50,"(m) I=0.01 to 0.10","E1a","Reliable","K29",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.201,1,"I=0.02 to 0.05","E1a","Reliable","S57",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.944,1,"I=0.02 to 0.05","E1a","Reliable","S57",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.166,12.5,"I=0.02 to 0.05","E1a","Reliable","S57",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.594,12.5,"I=0.02 to 0.05","E1a","Reliable","S57",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.148,25,"I=0.02 to 0.05","E1a","Reliable","S57",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.252,25,"I=0.02 to 0.05","E1a","Reliable","S57",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.148,37.5,"I=0.02 to 0.05","E1a","Reliable","S57",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",7.948,37.5,"I=0.02 to 0.05","E1a","Reliable","S57",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.148,50,"I=0.02 to 0.05","E1a","Reliable","S57",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",7.668,50,"I=0.02 to 0.05","E1a","Reliable","S57",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.083,25,"C=0.006.0.008, I=0.002.0.5","E3ah, D3, R4","Reliable","N19",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.265,25,"C=0.006.0.008, I=0.002.0.5","E3ah, D3, R4","Reliable","N19",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.27,25,"C=0.01, in 0.015m KCl","E3bg","Approximate","D11",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.33,25,"C=0.01, in 0.015m KCl","E3bg","Approximate","D11",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.19,30,"C=0.01, in 0.015m KCl","E3bg","Approximate","D11",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.16,30,"C=0.01, in 0.015m KCl","E3bg","Approximate","D11",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.2,35,"C=0.01, in 0.015m KCl","E3bg","Approximate","D11",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.04,35,"C=0.01, in 0.015m KCl","E3bg","Approximate","D11",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.21,40,"C=0.01, in 0.015m KCl","E3bg","Approximate","D11",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",7.92,40,"C=0.01, in 0.015m KCl","E3bg","Approximate","D11",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.76,25,"In D2O, I=0.11, ""mixed"" constant, taking pH of 0.1M NaCl, 0.01M DCl in D2O as 1.70","E3bg","Approximate","L43",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",,"D2O" +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.18,25,"I=0.11, ""mixed"" constant","E3bg","Approximate","L43",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.09,20,"C=0.005","E3bg","Approximate","D36",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.4,20,"C=0.005","E3bg","Approximate","D36",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",2.97,0,"C=0.018","E3dh","Approximate","B90",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.84,0,"C=0.018","E3dh","Approximate","B90",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.01,20,"C=0.018","E3dh","Approximate","B90",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.3,20,"C=0.018","E3dh","Approximate","B90",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.22,25,"I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","B63",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.17,25,"I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","B63",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.12,25,"I=0.1(KNO3), ""mixed"" constant","E3dg","Approximate","L34",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.13,0,"C=0.01","E3dh","Approximate","G53",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.89,0,"C=0.01","E3dh","Approximate","G53",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.09,25,"C=0.01","E3dh","Approximate","G53",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.2,25,"C=0.01","E3dh","Approximate","G53",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.19,20,"C=0.05, concentration constants","E3bg","Approximate","G22",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.23,20,"C=0.05, concentration constants","E3bg","Approximate","G22",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.19,25.1,"I=0.16, concentration constants","E3bg","Approximate","K55",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.13,25.1,"I=0.16, concentration constants","E3bg","Approximate","K55",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.29,20,"I=0.0005 to 0.0045","E3bg","Uncertain","K55",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.46,20,"I=0.0005 to 0.0045","E3bg","Approximate","K55",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.15,25,"I=0.16(KNO3), ""mixed"" constant","E3bg","Approximate","M18",," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3159","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.25,25,"C=0.02","E3bg","Approximate","P19","Thermodynamic quantities are derived from the results"," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3160","C[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)O","InChI=1S/C10H18N4O5/c1-5(9(18)12-4-8(16)17)14-10(19)6(2)13-7(15)3-11/h5-6H,3-4,11H2,1-2H3,(H,12,18)(H,13,15)(H,14,19)(H,16,17)/t5-,6-/m0/s1","pKaH1",3.3,,"No details",,,"S47",,,"glycine, glycylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3160","C[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)O","InChI=1S/C10H18N4O5/c1-5(9(18)12-4-8(16)17)14-10(19)6(2)13-7(15)3-11/h5-6H,3-4,11H2,1-2H3,(H,12,18)(H,13,15)(H,14,19)(H,16,17)/t5-,6-/m0/s1","pKa1",7.93,,"No details",,,"S47",,,"glycine, glycylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3161","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKaH1",3.225,25,"(m) I=0.006 to 0.009 (K1), 0.007 to 0.024 (K2)","E1ch, R4","Reliable","E33",," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3161","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKa1",8.09,25,"(m) I=0.006 to 0.009 (K1), 0.007 to 0.024 (K2)","E1ch, R4","Reliable","E33",," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3161","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKaH1",3.75,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01M DCl in D2O as 1.70","E3bg","Approximate","L43",," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"D2O" +"perrin3161","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKa1",8.58,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01M DCl in D2O as 1.70","E3bg","Approximate","L43",," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",,"D2O" +"perrin3161","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKaH1",3.28,25,"I=0.11, “mixed” constants","E3bg","Approximate","L43",," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3161","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKa1",8,25,"I=0.11, “mixed” constants","E3bg","Approximate","L43",," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3161","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKaH1",3.21,20,"C=0.005","E3bg","Approximate","D37",," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3161","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKa1",8.23,20,"C=0.005","E3bg","Approximate","D37",," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3161","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKaH1",3.256,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants","E3bh","Approximate","T9",," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3161","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKa1",8.069,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants","E3bh","Approximate","T9",," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3161","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKaH1",3.183,20,"C=0.03","E3bh","Approximate","T9",," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3161","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKa1",8.12,20,"C=0.03","E3bh","Approximate","T9",," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3161","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKa1",8.02,25,"I=0.15(KNO3), ""mixed"" constant","E3dg","Approximate","L34",," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3161","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKaH1",3.19,20,"C=0.05, concentration constants","E3bg","Approximate","G22",," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3161","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKa1",8.11,20,"C=0.05, concentration constants","E3bg","Approximate","G22",," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3161","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKa1",8.01,25,"I=0.16(KNO3), ""mixed"" constant","E3bg","Approximate","M18",," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3161","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKa1",8.06,25,"C=0.02","E3bg","Approximate","P19",," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3162","NCC(=O)NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)","pKa1",7.95,25,"I=0.15(KNO3), ""mixed"" constant","E3dg","Approximate","L34",,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3162","NCC(=O)NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)","pKaH1",3.11,20,"C=0.025, concentration constant","E3bg","Approximate","G22",,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3162","NCC(=O)NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)","pKa1",8.06,20,"C=0.025, concentration constant","E3bg","Approximate","G22",,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3162","NCC(=O)NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)","pKa1",7.99,25,"I=0.16(KNO3), ""mixed"" constant","E3bg","Approximate","M18",,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3162","NCC(=O)NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)","pKaH1",3.05,"not_stated","I=0.16(KNO3), ""mixed"" constant","E3b","Uncertain","S80",,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3162","NCC(=O)NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)","pKa1",7.75,"not_stated","I=0.16(KNO3), ""mixed"" constant","E3b","Uncertain","S80",,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3163","NCC(=O)N[C@@H](CO)C(=O)NCC(=O)O","InChI=1S/C7H13N3O5/c8-1-5(12)10-4(3-11)7(15)9-2-6(13)14/h4,11H,1-3,8H2,(H,9,15)(H,10,12)(H,13,14)/t4-/m0/s1","pKaH1",3.23,25,"C=0.002, I=0.15 (KCl), concentration constants","E3bg","Approximate","F25",,,"glycine, glycylseryl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3163","NCC(=O)N[C@@H](CO)C(=O)NCC(=O)O","InChI=1S/C7H13N3O5/c8-1-5(12)10-4(3-11)7(15)9-2-6(13)14/h4,11H,1-3,8H2,(H,9,15)(H,10,12)(H,13,14)/t4-/m0/s1","pKa1",7.99,25,"C=0.002, I=0.15 (KCl), concentration constants","E3bg","Approximate","F25",,,"glycine, glycylseryl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3166","CC(C)CNCC(=O)O","InChI=1S/C6H13NO2/c1-5(2)3-7-4-6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)","pKaH1",2.35,25,"C=0.1, ""mixed"" constants","E3bh","Approximate","C10",,,"glycine, N-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3166","CC(C)CNCC(=O)O","InChI=1S/C6H13NO2/c1-5(2)3-7-4-6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)","pKa1",10.12,25,"C=0.1, ""mixed"" constants","E3bh","Approximate","C10",,,"glycine, N-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3167","CC(C)NCC(=O)O","InChI=1S/C5H11NO2/c1-4(2)6-3-5(7)8/h4,6H,3H2,1-2H3,(H,7,8)","pKaH1",2.36,25,"C=0.01, I=0.1 ""mixed"" constants","E3bg","Approximate","B20",,,"glycine, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3167","CC(C)NCC(=O)O","InChI=1S/C5H11NO2/c1-4(2)6-3-5(7)8/h4,6H,3H2,1-2H3,(H,7,8)","pKa1",10.06,25,"C=0.01, I=0.1 ""mixed"" constants","E3bg","Approximate","B20",,,"glycine, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3168","CC(C)C[C@H](N)C(=O)NCC(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1","pKaH1",3.25,25,"I=0.005","E3bg","Approximate","D10",,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3168","CC(C)C[C@H](N)C(=O)NCC(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1","pKa1",8.28,25,"I=0.005","E3bg","Approximate","D10",,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3168","CC(C)C[C@H](N)C(=O)NCC(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1","pKa1",8,25,"C=0.02","E3bg","Approximate","P19",,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3168","CC(C)C[C@H](N)C(=O)NCC(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1","pKaH1",3.19,25,"C=0.2 pH of half-neutralization","E3dg","Uncertain","J12",,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3168","CC(C)C[C@H](N)C(=O)NCC(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1","pKaH1",3.15,25,"C=0.003, hydrolysis of hydrochloride, ""mixed"" constants","E, h","Uncertain","M49",,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3168","CC(C)C[C@H](N)C(=O)NCC(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1","pKa1",7.65,25,"C=0.003, hydrolysis of hydrochloride, ""mixed"" constants","E, h","Uncertain","M49",,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3168","CC(C)C[C@H](N)C(=O)NCC(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1","pKaH1",3.15,25,"C=0.01, ""mixed"" constants","E3bh","Uncertain","M49",,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3168","CC(C)C[C@H](N)C(=O)NCC(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1","pKa1",8.13,25,"C=0.01, ""mixed"" constants","E3bh","Uncertain","M49",,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3169","CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O","InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1","pKaH1",3.28,25,"I=0.005","E3bg","Approximate","D10",,,"glycine, leucylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3169","CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O","InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1","pKa1",7.97,25,"I=0.005","E3bg","Approximate","D10",,,"glycine, leucylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3169","CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O","InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1","pKa1",7.7,25,"C=0.02","E3bg","Approximate","P19",,,"glycine, leucylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3169","CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O","InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1","pKaH1",3.27,25,"C=0.2","E3dg","Uncertain","J12",,,"glycine, leucylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3173","N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O","InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1","pKaH1",3.13,25,"I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","B63",,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3173","N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O","InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1","pKa1",7.62,25,"I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","B63",,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3173","N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O","InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1","pKaH1",3.11,0,"C=0.01","E3dh","Approximate","G53",,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3173","N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O","InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1","pKa1",8.41,0,"C=0.01","E3dh","Approximate","G53",,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3173","N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O","InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1","pKaH1",3.07,25,"C=0.01","E3dh","Approximate","G53",,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3173","N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O","InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1","pKa1",7.74,25,"C=0.01","E3dh","Approximate","G53",,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3174","O=C(O)CNC(=O)[C@@H]1CCCN1","InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1","pKaH1",3.19,25.1,"I=0.16, concentration constants","E3bg","Approximate","K55",,,"glycine, L-prolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3174","O=C(O)CNC(=O)[C@@H]1CCCN1","InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1","pKa1",8.97,25.1,"I=0.16, concentration constants","E3bg","Approximate","K55",,,"glycine, L-prolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3175","CCCNCC(=O)O","InChI=1S/C5H11NO2/c1-2-3-6-4-5(7)8/h6H,2-4H2,1H3,(H,7,8)","pKaH1",2.35,25,"C=0.1, ""mixed"" constants","E3bh","Approximate","C41",,,"glycine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3175","CCCNCC(=O)O","InChI=1S/C5H11NO2/c1-2-3-6-4-5(7)8/h6H,2-4H2,1H3,(H,7,8)","pKa1",10.19,25,"C=0.1, ""mixed"" constants","E3bh","Approximate","C41",,,"glycine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3175","CCCNCC(=O)O","InChI=1S/C5H11NO2/c1-2-3-6-4-5(7)8/h6H,2-4H2,1H3,(H,7,8)","pKaH1",2.28,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants","E3bg","Approximate","B20",,,"glycine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3175","CCCNCC(=O)O","InChI=1S/C5H11NO2/c1-2-3-6-4-5(7)8/h6H,2-4H2,1H3,(H,7,8)","pKa1",10.03,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants","E3bg","Approximate","B20",,,"glycine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3177","N[C@@H](CO)C(=O)NCC(=O)O","InChI=1S/C5H10N2O4/c6-3(2-8)5(11)7-1-4(9)10/h3,8H,1-2,6H2,(H,7,11)(H,9,10)/t3-/m0/s1","pKaH1",3.1,25,"C=0.002, I=0.15 (KCl), concentration constants","E3bg","Approximate","F25",,,"glycine, seryl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3177","N[C@@H](CO)C(=O)NCC(=O)O","InChI=1S/C5H10N2O4/c6-3(2-8)5(11)7-1-4(9)10/h3,8H,1-2,6H2,(H,7,11)(H,9,10)/t3-/m0/s1","pKa1",7.33,25,"C=0.002, I=0.15 (KCl), concentration constants","E3bg","Approximate","F25",,,"glycine, seryl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3178","NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN","InChI=1S/C10H17N5O6/c11-1-5(16)10(9(20)21,6(17)2-12)15(7(18)3-13)8(19)4-14/h1-4,11-14H2,(H,20,21)","pKaH1",3.1,20,"C=0.005, concentration constants","E3bg","Approximate","G22",,,"glycine, tetraglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3178","NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN","InChI=1S/C10H17N5O6/c11-1-5(16)10(9(20)21,6(17)2-12)15(7(18)3-13)8(19)4-14/h1-4,11-14H2,(H,20,21)","pKa1",8.02,20,"C=0.005, concentration constants","E3bg","Approximate","G22",,,"glycine, tetraglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3178","NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN","InChI=1S/C10H17N5O6/c11-1-5(16)10(9(20)21,6(17)2-12)15(7(18)3-13)8(19)4-14/h1-4,11-14H2,(H,20,21)","pKaH1",3.05,"not_stated","C=0.005, concentration constants","E3b","Uncertain","S80",,,"glycine, tetraglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3178","NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN","InChI=1S/C10H17N5O6/c11-1-5(16)10(9(20)21,6(17)2-12)15(7(18)3-13)8(19)4-14/h1-4,11-14H2,(H,20,21)","pKa1",7.7,"not_stated","C=0.005, concentration constants","E3b","Uncertain","S80",,,"glycine, tetraglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3179","CC(C)[C@H](N)C(=O)NCC(=O)O","InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1","pKaH1",3.23,25.1,"I=0.16, concentration constants","E3bg","Approximate","K55",,,"glycine, L-valyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3179","CC(C)[C@H](N)C(=O)NCC(=O)O","InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1","pKa1",8,25.1,"I=0.16, concentration constants","E3bg","Approximate","K55",,,"glycine, L-valyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3179","CC(C)[C@H](N)C(=O)NCC(=O)O","InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1","pKa1",8.02,25,"I=0.16(KNO3), ""mixed"" constant","E3bg","Approximate","M18",,,"glycine, L-valyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3179","CC(C)[C@H](N)C(=O)NCC(=O)O","InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1","pKaH1",3.23,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h","Uncertain","M49",,,"glycine, L-valyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3179","CC(C)[C@H](N)C(=O)NCC(=O)O","InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1","pKa1",7.53,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h","Uncertain","M49",,,"glycine, L-valyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3180","NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1","InChI=1S/C11H15N3O2/c12-9(11(16)14-7-10(13)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H2,13,15)(H,14,16)/t9-/m0/s1","pKaH1",6.72,,"No details","E3b","Uncertain","M38",,,"Glycine amide, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3181","CCOC(=O)CN","InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3","pKaH1",7.83,20,"C=0.025","E3bg","Approximate","G22",,,"Glycine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3181","CCOC(=O)CN","InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3","pKaH1",7.64,25,"C=0.05, as hydrochloride","E3bh","Approximate","E24",,,"Glycine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3181","CCOC(=O)CN","InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3","pKaH1",7.655,,"No details",,"Uncertain","S47",,,"Glycine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3182","COC(=O)CN","InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3","pKaH1",7.73,20.1,"C=0.04, as hydrochloride","E3bh","Approximate","E5",,,"Glycine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3182","COC(=O)CN","InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3","pKaH1",7.59,25,"C=0.04, as hydrochloride","E3bh","Approximate","E5",,,"Glycine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3182","COC(=O)CN","InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3","pKaH1",7.44,30,"C=0.04, as hydrochloride","E3bh","Approximate","E5",,,"Glycine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3186","CCOC(=O)CNC(=O)CN","InChI=1S/C6H12N2O3/c1-2-11-6(10)4-8-5(9)3-7/h2-4,7H2,1H3,(H,8,9)","pKaH1",7.75,25,"C=0.01, as hydrochloride","E3bg","Approximate","D11",,,"Glycine, glycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3186","CCOC(=O)CNC(=O)CN","InChI=1S/C6H12N2O3/c1-2-11-6(10)4-8-5(9)3-7/h2-4,7H2,1H3,(H,8,9)","pKaH1",7.68,25.2,"C=0.04, as hydrochloride","E3bh","Approximate","E5",,,"Glycine, glycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3186","CCOC(=O)CNC(=O)CN","InChI=1S/C6H12N2O3/c1-2-11-6(10)4-8-5(9)3-7/h2-4,7H2,1H3,(H,8,9)","pKaH1",7.71,25,"C=0.006.0.008, I=0.008 to 0.5","E3ah, D3, R4","Approximate","N19",,,"Glycine, glycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3186","CCOC(=O)CNC(=O)CN","InChI=1S/C6H12N2O3/c1-2-11-6(10)4-8-5(9)3-7/h2-4,7H2,1H3,(H,8,9)","pKaH1",7.92,20,"C=0.025","E3bg","Approximate","G22",,,"Glycine, glycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3186","CCOC(=O)CNC(=O)CN","InChI=1S/C6H12N2O3/c1-2-11-6(10)4-8-5(9)3-7/h2-4,7H2,1H3,(H,8,9)","pKaH1",7.76,25,"I=0.16(KNO3), ""mixed"" constant","E3bg","Approximate","M18",,,"Glycine, glycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3187","CCOC(=O)CNC(=O)CNC(=O)CN","InChI=1S/C8H15N3O4/c1-2-15-8(14)5-11-7(13)4-10-6(12)3-9/h2-5,9H2,1H3,(H,10,12)(H,11,13)","pKaH1",7.91,20,"C=0.025","E3bg","Approximate","G22",,,"Glycine, glycylglycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3188","CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CN","InChI=1S/C10H18N4O5/c1-2-19-10(18)6-14-9(17)5-13-8(16)4-12-7(15)3-11/h2-6,11H2,1H3,(H,12,15)(H,13,16)(H,14,17)","pKaH1",7.81,20,"C=0.025","E3bg","Approximate","G22",,,"Glycine, glycylglycylglycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3190","NC(N)=NCC(=O)O","InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)","pKaH1",2.82,25,"C=0.02","E3bh","Approximate","F2",,,"Guanidinoacetic acid","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKaH1",6.05,25,"I=0.15, ""mixed"" constants","E3bg","Approximate","L41",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKa1",9.12,25,"I=0.15, ""mixed"" constants","E3bg","Approximate","L41",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKaH1",6.08,27,"I=0.15(NaClO4), ""mixed' constants","E3bg","Approximate","B110",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKa1",9.12,27,"I=0.15(NaClO4), ""mixed' constants","E3bg","Approximate","B110",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKaH2",2.14,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01M DCl in D2O as 1.70","E3bg","Uncertain","B110",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"AH",,"D2O" +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKaH1",6.65,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01M DCl in D2O as 1.70","E3bg","Approximate","B110",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A",,"D2O" +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKa1",9.83,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01M DCl in D2O as 1.70","E3bg","Approximate","B110",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A",,"D2O" +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKaH2",1.81,25,"I=0.11, ""mixed"" constants","E3bg","Approximate","B110",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKaH1",6.11,25,"I=0.11, ""mixed"" constants","E3bg","Approximate","B110",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKa1",9.2,25,"I=0.11, ""mixed"" constants","E3bg","Approximate","B110",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKaH1",5.97,30,"C=0.01, as monohydrochloride","E3bh","Approximate","L30",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKa1",9.2,30,"C=0.01, as monohydrochloride","E3bh","Approximate","L30",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKaH2",1.76,25,"C=0.01, as monohydrochloride","E3bg","Uncertain","L11",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKaH1",5.96,25,"C=0.01, as monohydrochloride","E3bg","Approximate","L11",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKa1",9.2,25,"C=0.01, as monohydrochloride","E3bg","Approximate","L11",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKaH2",1.82,20,"C=0.1, as hydrochloride, ""mixed"" constant, approx","E3bg","Approximate","A14",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKaH1",6.04,20,"C=0.01, as hydrochloride","E3bg","Approximate","A14",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKa1",9.24,20,"C=0.01, as hydrochloride","E3bg","Approximate","A14",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKaH1",6.12,25,"C=0.02, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKa1",9.17,25,"C=0.02, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKaH2",1.9,0,"C=0.04, as dihydrochloride, ""mixed"" constants","E3bh","Uncertain","S14",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKaH1",6.5,0,"C=0.04, as dihydrochloride, ""mixed"" constants","E3bh","Approximate","S14",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A","0 (assumed)", +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKa1",9.75,0,"C=0.04, as dihydrochloride, ""mixed"" constants","E3bh","Approximate","S14",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A","0 (assumed)", +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKaH2",1.82,25,"C=0.04, as dihydrochloride, ""mixed"" constants","E3bh","Approximate","S14",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKaH1",6.04,25,"C=0.04, as dihydrochloride, ""mixed"" constants","E3bh","Approximate","S14",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKa1",9.12,25,"C=0.04, as dihydrochloride, ""mixed"" constants","E3bh","Approximate","S14",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKaH2",1.8,25,"I=0.02 to 1.9","E3c, R2a","Approximate","K24",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKaH1",6.04,25,"I=0.02 to 1.9","E3c, R2a","Approximate","K24",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3191","N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKa1",9.33,25,"I=0.02 to 1.9","E3c, R2a","Approximate","K24",," Other measurements: B67, L38, S47","Histidine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3192","CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O","InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1","pKa1",7.08,25,"I=0.16, ""mixed"" constant","E3bg","Approximate","M20",,,"L-Histidine, N-acetyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3194","Cn1cnc(C[C@H](NC(=O)CCN)C(=O)O)c1","InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1","pKaH2",2.64,25,"I=0.16, insufficient details",,,"D30",,,"histidine, β-alanyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3194","Cn1cnc(C[C@H](NC(=O)CCN)C(=O)O)c1","InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1","pKaH1",7.04,25,"I=0.16, insufficient details",,,"D30",,,"histidine, β-alanyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3194","Cn1cnc(C[C@H](NC(=O)CCN)C(=O)O)c1","InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1","pKa1",9.49,25,"I=0.16, insufficient details",,,"D30",,,"histidine, β-alanyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3195","N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O","InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1","pKaH1",2.45,38,"0.1 (KCl), ""mixed"" constants","E3bh","Uncertain","G55",,,"histidine, α-aspartyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3195","N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O","InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1","pKa1",3.02,38,"0.1 (KCl), ""mixed"" constants","E3bh","Uncertain","G55",,,"histidine, α-aspartyl-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3195","N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O","InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1","pKa2",6.82,38,"0.1 (KCl), ""mixed"" constants","E3bh","Uncertain","G55",,,"histidine, α-aspartyl-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3195","N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O","InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1","pKa3",7.98,38,"0.1 (KCl), ""mixed"" constants","E3bh","Uncertain","G55",,,"histidine, α-aspartyl-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3196","N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O","InChI=1S/C10H14N4O5/c11-6(9(16)17)2-8(15)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1","pKaH2",1.93,38,"0.1 (KCl), ""mixed"" constants","E3bh","Uncertain","G55",,,"histidine, β-aspartyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3196","N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O","InChI=1S/C10H14N4O5/c11-6(9(16)17)2-8(15)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1","pKaH1",2.95,38,"0.1 (KCl), ""mixed"" constants","E3bh","Uncertain","G55",,,"histidine, β-aspartyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3196","N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O","InChI=1S/C10H14N4O5/c11-6(9(16)17)2-8(15)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1","pKa1",6.93,38,"0.1 (KCl), ""mixed"" constants","E3bh","Uncertain","G55",,,"histidine, β-aspartyl-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3196","N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O","InChI=1S/C10H14N4O5/c11-6(9(16)17)2-8(15)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1","pKa2",8.72,38,"0.1 (KCl), ""mixed"" constants","E3bh","Uncertain","G55",,,"histidine, β-aspartyl-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3197","N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O","InChI=1S/C6H7I2N3O2/c7-4-3(10-6(8)11-4)1-2(9)5(12)13/h2H,1,9H2,(H,10,11)(H,12,13)/t2-/m0/s1","pKaH1",2.72,25,"C=0.1, ""mixed"" constants","E3bg","Approximate","B139",,,"histidine, 2,5-diiodo-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3197","N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O","InChI=1S/C6H7I2N3O2/c7-4-3(10-6(8)11-4)1-2(9)5(12)13/h2H,1,9H2,(H,10,11)(H,12,13)/t2-/m0/s1","pKa1",8.18,25,"C=0.1, ""mixed"" constants","E3bg","Approximate","B139",,,"histidine, 2,5-diiodo-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3197","N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O","InChI=1S/C6H7I2N3O2/c7-4-3(10-6(8)11-4)1-2(9)5(12)13/h2H,1,9H2,(H,10,11)(H,12,13)/t2-/m0/s1","pKa2",9.76,25,"C=0.1, ""mixed"" constants","E3bg","Approximate","B139",,,"histidine, 2,5-diiodo-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3198","NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1","pKaH1",6.79,25,"I=0.16, ""mixed"" constants","E3bg","Approximate","M20",,,"L-Histidine, glycyl-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3198","NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1","pKa1",8.2,25,"I=0.16, ""mixed"" constants","E3bg","Approximate","M20",,,"L-Histidine, glycyl-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3200","N[C@@H](Cc1cnc(I)[nH]1)C(=O)O","InChI=1S/C6H8IN3O2/c7-6-9-2-3(10-6)1-4(8)5(11)12/h2,4H,1,8H2,(H,9,10)(H,11,12)/t4-/m0/s1","pKaH2",1.65,25,"C=0.1, ""mixed"" constants","E3bg","Uncertain","B139",," Note from transcription: Naming for “Histidine, 2 (or 5)-iodo-”","histidine, 2(5)-iodo-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3200","N[C@@H](Cc1cnc(I)[nH]1)C(=O)O","InChI=1S/C6H8IN3O2/c7-6-9-2-3(10-6)1-4(8)5(11)12/h2,4H,1,8H2,(H,9,10)(H,11,12)/t4-/m0/s1","pKaH1",4.18,25,"C=0.1, ""mixed"" constants","E3bg","Uncertain","B139",," Note from transcription: Naming for “Histidine, 2 (or 5)-iodo-”","histidine, 2(5)-iodo-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3200","N[C@@H](Cc1cnc(I)[nH]1)C(=O)O","InChI=1S/C6H8IN3O2/c7-6-9-2-3(10-6)1-4(8)5(11)12/h2,4H,1,8H2,(H,9,10)(H,11,12)/t4-/m0/s1","pKa1",8.62,25,"C=0.1, ""mixed"" constants","E3bg","Approximate","B139",," Note from transcription: Naming for “Histidine, 2 (or 5)-iodo-”","histidine, 2(5)-iodo-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A","25 (assumed)", +"perrin3200","N[C@@H](Cc1cnc(I)[nH]1)C(=O)O","InChI=1S/C6H8IN3O2/c7-6-9-2-3(10-6)1-4(8)5(11)12/h2,4H,1,8H2,(H,9,10)(H,11,12)/t4-/m0/s1","pKa2",12.4,25,"C=0.1, ""mixed"" constants","E3bg","Approximate","B139",," Note from transcription: Naming for “Histidine, 2 (or 5)-iodo-”","histidine, 2(5)-iodo-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A","25 (assumed)", +"perrin3201","N[C@@H](Cc1c[nH]c(S)n1)C(=O)O","InChI=1S/C6H9N3O2S/c7-4(5(10)11)1-3-2-8-6(12)9-3/h2,4H,1,7H2,(H,10,11)(H2,8,9,12)/t4-/m0/s1","pKaH1",1.84,25,"C=0.03, indigo carmine electrode for K1","E3bh","Uncertain","R17",,,"histidine, 2-mercapto-","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3201","N[C@@H](Cc1c[nH]c(S)n1)C(=O)O","InChI=1S/C6H9N3O2S/c7-4(5(10)11)1-3-2-8-6(12)9-3/h2,4H,1,7H2,(H,10,11)(H2,8,9,12)/t4-/m0/s1","pKa1",8.47,25,"C=0.03, indigo carmine electrode for K1","E3bh","Uncertain","R17",,,"histidine, 2-mercapto-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3201","N[C@@H](Cc1c[nH]c(S)n1)C(=O)O","InChI=1S/C6H9N3O2S/c7-4(5(10)11)1-3-2-8-6(12)9-3/h2,4H,1,7H2,(H,10,11)(H2,8,9,12)/t4-/m0/s1","pKa2",11.4,25,"C=0.03, indigo carmine electrode for K1","E3bh","Uncertain","R17",,,"histidine, 2-mercapto-","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3204","NC(=O)[C@@H](N)Cc1c[nH]cn1","InChI=1S/C6H10N4O/c7-5(6(8)11)1-4-2-9-3-10-4/h2-3,5H,1,7H2,(H2,8,11)(H,9,10)/t5-/m0/s1","pKaH1",7.64,,"I=0.2, ""mixed"" constants","E3bg","Uncertain","C19",,,"Histidine amide","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3204","NC(=O)[C@@H](N)Cc1c[nH]cn1","InChI=1S/C6H10N4O/c7-5(6(8)11)1-4-2-9-3-10-4/h2-3,5H,1,7H2,(H2,8,11)(H,9,10)/t5-/m0/s1","pKaH2",5.78,,"I=0.2, ""mixed"" constants","E3bg","Uncertain","C19",,,"Histidine amide","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3205","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH1",7.33,25,"I=0.15 to 0.25, ""mixed"" constants","E3bg","Uncertain","L38",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3205","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH2",5.38,25,"I=0.15 to 0.25, ""mixed"" constants","E3bg","Uncertain","L38",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3206","N[C@@H](CCS)C(=O)O","InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1","pKaH1",2.222,25,"C=0.015, ""mixed"" constants","E3bg","Approximate","R40",,,"Homocysteine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3206","N[C@@H](CCS)C(=O)O","InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1","pKa1",8.87,25,"C=0.015, ""mixed"" constants","E3bg","Approximate","R40",,,"Homocysteine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3206","N[C@@H](CCS)C(=O)O","InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1","pKa2",10.86,25,"C=0.015, ""mixed"" constants","E3bg","Approximate","R40",,,"Homocysteine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3207","N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O","InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1","pKaH2",1.593,25,"C=0.009, in 0.1M HCl, titrated with 0.1M ""mixed"" constants",,"Uncertain","R40",,,"Homocystine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3207","N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O","InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1","pKaH1",2.537,25,"C=0.009, in 0.1M HCl, titrated with 0.1M ""mixed"" constants",,"Approximate","R40",,,"Homocystine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25 (assumed)", +"perrin3207","N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O","InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1","pKa1",8.523,25,"C=0.009, in 0.1M HCl, titrated with 0.1M ""mixed"" constants",,"Approximate","R40",,,"Homocystine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","25 (assumed)", +"perrin3207","N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O","InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1","pKa2",9.437,25,"C=0.009, in 0.1M HCl, titrated with 0.1M ""mixed"" constants",,"Approximate","R40",,,"Homocystine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","25 (assumed)", +"perrin3209","O=C(O)C(O)Cn1ccnc1","InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)","pKaH1",2.96,30,"C=0.01","E3bh","Approximate","L30",,,"Imidazolelactic acid","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3209","O=C(O)C(O)Cn1ccnc1","InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)","pKa1",7.35,30,"C=0.01","E3bh","Approximate","L30",,,"Imidazolelactic acid","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3210","O=C(O)CCCc1c[nH]cn1","InChI=1S/C7H10N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h4-5H,1-3H2,(H,8,9)(H,10,11)","pKaH1",4.26,26,"I=0.1 (KCl), ""mixed"" constants","E3bg","Approximate","B137",,,"4-(4-Imidazolyl)-butyric acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3210","O=C(O)CCCc1c[nH]cn1","InChI=1S/C7H10N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h4-5H,1-3H2,(H,8,9)(H,10,11)","pKa1",7.62,26,"I=0.1 (KCl), ""mixed"" constants","E3bg","Approximate","B137",,,"4-(4-Imidazolyl)-butyric acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3210","O=C(O)CCCc1c[nH]cn1","InChI=1S/C7H10N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h4-5H,1-3H2,(H,8,9)(H,10,11)","pKaH1",4.43,60,"I=0.1 (KCl), ""mixed"" constants","E3bg","Uncertain","B137",,,"4-(4-Imidazolyl)-butyric acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3210","O=C(O)CCCc1c[nH]cn1","InChI=1S/C7H10N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h4-5H,1-3H2,(H,8,9)(H,10,11)","pKa1",7,60,"I=0.1 (KCl), ""mixed"" constants","E3bg","Uncertain","B137",,,"4-(4-Imidazolyl)-butyric acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3211","NC(=O)[C@@H](N)CC(=O)O","InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1","pKa1",7.95,,"I=0.2, ""mixed"" constant","E3bg","Uncertain","C19",,,"Isoasparagine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3211","NC(=O)[C@@H](N)CC(=O)O","InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1","pKaH1",2.97,,"C~0.05, “mixed” constant","E3bh","Uncertain","M35",,,"Isoasparagine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3211","NC(=O)[C@@H](N)CC(=O)O","InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1","pKa1",8.02,,"C~0.05, “mixed” constant","E3bh","Uncertain","M35",,,"Isoasparagine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3213","NC(=O)C(N)CCC(=O)O","InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)","pKa1",7.88,"not_stated","I=0.2, ""mixed"" constant","E3bg","Uncertain","C19",,,"Isoglutamine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3213","NC(=O)C(N)CCC(=O)O","InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)","pKaH1",3.81,25,"C~0.003, “mixed” constant","E3bh","Uncertain","M35",,,"Isoglutamine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3213","NC(=O)C(N)CCC(=O)O","InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)","pKa1",7.88,25,"C~0.003, “mixed” constant","E3bh","Uncertain","M35",,,"Isoglutamine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3214","CC[C@H](C)[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","pKaH1",2.365,1,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","Isoleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3214","CC[C@H](C)[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","pKa1",10.46,1,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","Isoleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3214","CC[C@H](C)[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","pKaH1",2.338,12.5,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","Isoleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3214","CC[C@H](C)[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","pKa1",10.1,12.5,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","Isoleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3214","CC[C@H](C)[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","pKaH1",2.318,25,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","Isoleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3214","CC[C@H](C)[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","pKa1",9.758,25,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","Isoleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3214","CC[C@H](C)[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","pKaH1",2.317,37.5,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","Isoleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3214","CC[C@H](C)[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","pKa1",9.439,37.5,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","Isoleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3214","CC[C@H](C)[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","pKaH1",2.332,50,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","Isoleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3214","CC[C@H](C)[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","pKa1",9.157,50,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","Isoleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3214","CC[C@H](C)[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","pKaH1",2.3,25,"C=0.04","E3bh","Approximate","K34",," For calculation of thermodynamic quantities from these results see ref. C45","Isoleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3214","CC[C@H](C)[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","pKa1",9.74,25,"C=0.04","E3bh","Approximate","K34",," For calculation of thermodynamic quantities from these results see ref. C45","Isoleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3215","CC[C@H](C)[C@H](NC(=O)CN)C(=O)O","InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,7-/m0/s1","pKa1",8,25,"C=0.02","E3bg","Approximate","P19",,,"isoleucine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3216","NCC(O)C(=O)O","InChI=1S/C3H7NO3/c4-1-2(5)3(6)7/h2,5H,1,4H2,(H,6,7)","pKaH1",2.72,25,"C=0.04","E3bh","Approximate","E25",,,"Isoserine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3216","NCC(O)C(=O)O","InChI=1S/C3H7NO3/c4-1-2(5)3(6)7/h2,5H,1,4H2,(H,6,7)","pKa1",9.33,25,"C=0.04","E3bh","Approximate","E25",,,"Isoserine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3218","CC(C)C[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1","pKaH1",2.383,1,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","L-Leucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3218","CC(C)C[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1","pKa1",10.454,1,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","L-Leucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3218","CC(C)C[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1","pKaH1",2.348,12.5,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","L-Leucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3218","CC(C)C[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1","pKa1",10.095,12.5,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","L-Leucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3218","CC(C)C[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1","pKaH1",2.328,25,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","L-Leucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3218","CC(C)C[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1","pKa1",9.744,25,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","L-Leucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3218","CC(C)C[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1","pKaH1",2.327,37.5,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","L-Leucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3218","CC(C)C[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1","pKa1",9.434,37.5,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","L-Leucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3218","CC(C)C[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1","pKaH1",2.333,50,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","L-Leucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3218","CC(C)C[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1","pKa1",9.142,50,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","L-Leucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3218","CC(C)C[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1","pKaH1",2.39,25,"I=0.005","E3bg","Approximate","D10",," For calculation of thermodynamic quantities from these results see ref. C45","L-Leucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3218","CC(C)C[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1","pKa1",9.74,25,"I=0.005","E3bg","Approximate","D10",," For calculation of thermodynamic quantities from these results see ref. C45","L-Leucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3218","CC(C)C[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1","pKa1",9.68,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",," For calculation of thermodynamic quantities from these results see ref. C45","L-Leucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3218","CC(C)C[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1","pKa1",9.74,25,"C=0.01","E3b","Approximate","D25",," For calculation of thermodynamic quantities from these results see ref. C45","L-Leucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3219","CC(C)C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1","pKaH1",3.1532,5,"(m), I=0.01 to 0.05","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3219","CC(C)C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1","pKaH1",3.1586,10,"(m), I=0.01 to 0.05","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3219","CC(C)C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1","pKaH1",3.1633,15,"(m), I=0.01 to 0.05","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3219","CC(C)C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1","pKaH1",3.1688,20,"(m), I=0.01 to 0.05","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3219","CC(C)C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1","pKaH1",3.18,25,"(m), I=0.01 to 0.05","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3219","CC(C)C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1","pKaH1",3.1897,30,"(m), I=0.01 to 0.05","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3219","CC(C)C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1","pKaH1",3.1998,35,"(m), I=0.01 to 0.05","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3219","CC(C)C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1","pKaH1",3.212,40,"(m), I=0.01 to 0.05","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3219","CC(C)C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1","pKaH1",3.2258,45,"(m), I=0.01 to 0.05","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3219","CC(C)C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1","pKaH1",3.2412,50,"(m), I=0.01 to 0.05","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3219","CC(C)C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1","pKaH1",3.1,20,"C=0.005","E3bg","Approximate","D36",,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3219","CC(C)C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1","pKa1",8.41,20,"C=0.005","E3bg","Approximate","D36",,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3219","CC(C)C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1","pKaH1",3.18,,"No details",,,"S47",,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3219","CC(C)C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1","pKa1",8.29,,"No details",,,"S47",,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3219","CC(C)C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1","pKa1",8.17,,"C=0.02","E3bg","Approximate","P19",,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3221","CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O","InChI=1S/C9H18N2O4/c1-5(2)3-7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6-,7-/m0/s1","pKaH1",3.08,25,"C=0.002, I=0.15 (KCl), concentration constants","E3bg","Approximate","F25",,,"L-Leucine, L-seryl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3221","CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O","InChI=1S/C9H18N2O4/c1-5(2)3-7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6-,7-/m0/s1","pKa1",7.45,25,"C=0.002, I=0.15 (KCl), concentration constants","E3bg","Approximate","F25",,,"L-Leucine, L-seryl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3222","CC(C[C@H](N)C(=O)O)C(F)(F)F","InChI=1S/C6H10F3NO2/c1-3(6(7,8)9)2-4(10)5(11)12/h3-4H,2,10H2,1H3,(H,11,12)/t3?,4-/m0/s1","pKaH1",2.045,25,"I=0.04","E1cg","Approximate","W5",,,"leucine, 5,5,5-trifluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3222","CC(C[C@H](N)C(=O)O)C(F)(F)F","InChI=1S/C6H10F3NO2/c1-3(6(7,8)9)2-4(10)5(11)12/h3-4H,2,10H2,1H3,(H,11,12)/t3?,4-/m0/s1","pKa1",8.947,25,"I=0.04","E1cg","Reliable","W5",,,"leucine, 5,5,5-trifluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","25 (assumed)", +"perrin3223","CC(C)C[C@H](N)C(N)=O","InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1","pKaH1",7.8,25,"I=0.01","E3bg","Approximate","D10",," Other measurement: C19","Leucine amide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3224","CCOC(=O)[C@@H](N)CC(C)C","InChI=1S/C8H17NO2/c1-4-11-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3/t7-/m0/s1","pKaH1",7.57,25,"C=0.022, as hydrochloride","E3bh","Approximate","E5",,,"Leucine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3225","NC(N)=NCCOP(=O)(O)OC[C@H](N)C(=O)O","InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1","pKaH1","~2",20,,"E3bg","Uncertain","B39",,,"Lombricine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3225","NC(N)=NCCOP(=O)(O)OC[C@H](N)C(=O)O","InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1","pKa1",8.9,20,,"E3bg","Uncertain","B39",,,"Lombricine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKaH1",10.26,0,"I=2 (KBr), ""mixed"" constants","E3bg","Approximate","G60",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKa1",11.83,0,"I=2 (KBr), ""mixed"" constants","E3bg","Approximate","G60",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKaH1",9.95,10,"I=2 (KBr), ""mixed"" constants","E3bg","Approximate","G60",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKa1",11.46,10,"I=2 (KBr), ""mixed"" constants","E3bg","Approximate","G60",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKaH1",9.53,25,"I=2 (KBr), ""mixed"" constants","E3bg","Approximate","G60",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKa1",10.94,25,"I=2 (KBr), ""mixed"" constants","E3bg","Approximate","G60",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKaH1",9.26,35,"I=2 (KBr), ""mixed"" constants","E3bg","Approximate","G60",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKa1",10.63,35,"I=2 (KBr), ""mixed"" constants","E3bg","Approximate","G60",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKaH2",2.12,20,"C=0.01, as dihydrochloride","E3bg","Uncertain","A14",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKaH1",9.24,20,"C=0.01, as dihydrochloride","E3bg","Approximate","A14",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","20 (assumed)", +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKa1",10.78,20,"C=0.01, as dihydrochloride","E3bg","Approximate","A14",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","20 (assumed)", +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKaH2",2.16,,"C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Uncertain","E22",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKaH1",9.18,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKa1",10.79,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E22",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKaH2",2.15,25,"D-isomer","E3bg","Approximate","E22",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25 (assumed)", +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKaH1",9.16,25,"D-isomer","E3bg","Approximate","E22",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25 (assumed)", +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKa1",10.81,25,"D-isomer","E3bg","Approximate","E22",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","25 (assumed)", +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKaH2",2.18,25,"C=0.04, as dihydrochloride, ""mixed"" constant","E3bh","Approximate","S14",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKaH1",8.95,25,"C=0.04, as dihydrochloride, ""mixed"" constant","E3bh","Approximate","S14",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKa1",10.53,25,"C=0.04, as dihydrochloride, ""mixed"" constant","E3bh","Approximate","S14",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKaH2",2.18,25,"No details",,,"C43",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKaH1",8.95,25,"No details",,,"C43",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3226","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKa1",10.53,25,"No details",,,"C43",,,"L-Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3230","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",9.1,25,"I=0.15, ""mixed"" constant","E3bg","Approximate","L41",,,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3230","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKaH1",2.17,20,"I=0.15","E3bg","Approximate","H38",,,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3230","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",9.2,20,"I=0.15","E3bg","Approximate","H38",,,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3230","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKaH1",2.22,25,"C=0.04","E3bh","Approximate","E25",,,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3230","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",9.27,25,"C=0.04","E3bh","Approximate","E25",,,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3230","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKaH1",2.17,20,"C=0.01","E3bg","Uncertain","A12",,,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3230","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",9.37,20,"C=0.01","E3bg","Approximate","A12",,,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3230","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKaH1",2.13,10,"I=0.05","E3bg","Approximate","P14",,,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3230","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",9.73,10,"I=0.05","E3bg","Approximate","P14",,,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3230","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKaH1",2.125,25,"I=0.05","E3bg","Approximate","P14",,,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3230","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",9.28,25,"I=0.05","E3bg","Approximate","P14",,,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3230","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKaH1",2.125,30,"I=0.05","E3bg","Approximate","P14",,,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3230","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",9.15,30,"I=0.05","E3bg","Approximate","P14",,,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3230","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKaH1",2.12,40,"I=0.05","E3bg","Approximate","P14",,,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3230","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",8.92,40,"I=0.05","E3bg","Approximate","P14",,,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3231","CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O","InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1","pKaH1",3.2,,,,,"B98",,,"L-Methionine, L-methionyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3231","CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O","InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1","pKa1",7.5,,,,,"B98",,,"L-Methionine, L-methionyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3232","CSCC[C@H](N)C(N)=O","InChI=1S/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/t4-/m0/s1","pKaH1",7.53,,"I=0.2, “mixed” constant","E3bg","Uncertain","C19",,,"Methionine amide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3236","CCCC[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","pKaH1",2.394,1,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","Norleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3236","CCCC[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","pKa1",10.546,1,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","Norleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3236","CCCC[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","pKaH1",2.356,12.5,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","Norleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3236","CCCC[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","pKa1",10.19,12.5,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","Norleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3236","CCCC[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","pKaH1",2.335,25,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","Norleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3236","CCCC[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","pKa1",9.834,25,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","Norleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3236","CCCC[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","pKaH1",2.324,37.5,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","Norleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3236","CCCC[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","pKa1",9.513,37.5,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","Norleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3236","CCCC[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","pKaH1",2.328,50,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","Norleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3236","CCCC[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","pKa1",9.224,50,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45","Norleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3236","CCCC[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","pKaH1",2.33,25,"C=0.04","E3bh","Approximate","K34",," For calculation of thermodynamic quantities from these results see ref. C45","Norleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3236","CCCC[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","pKa1",9.82,25,"C=0.04","E3bh","Approximate","K34",," For calculation of thermodynamic quantities from these results see ref. C45","Norleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3236","CCCC[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","pKaH1",2.24,20,"C=0.0013","E3bg","Uncertain","A12",," For calculation of thermodynamic quantities from these results see ref. C45","Norleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3236","CCCC[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","pKa1",9.97,20,"C=0.0013","E3bg","Approximate","A12",," For calculation of thermodynamic quantities from these results see ref. C45","Norleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3237","N[C@@H](CCCC(F)(F)F)C(=O)O","InChI=1S/C6H10F3NO2/c7-6(8,9)3-1-2-4(10)5(11)12/h4H,1-3,10H2,(H,11,12)/t4-/m0/s1","pKaH1",2.16,25,"I=0.02 to 0.03","E1cg","Approximate","W5",,,"Norleucine, 6,6,6-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3237","N[C@@H](CCCC(F)(F)F)C(=O)O","InChI=1S/C6H10F3NO2/c7-6(8,9)3-1-2-4(10)5(11)12/h4H,1-3,10H2,(H,11,12)/t4-/m0/s1","pKa1",9.463,25,"I=0.02 to 0.03","E1cg","Reliable","W5",,,"Norleucine, 6,6,6-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3238","CCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKaH1",2.376,1,"(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2)","E1a","Reliable","S58",,,"Norvaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3238","CCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",10.508,1,"(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2)","E1a","Reliable","S58",,,"Norvaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3238","CCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKaH1",2.34,12.5,"(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2)","E1a","Reliable","S58",,,"Norvaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3238","CCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",10.154,12.5,"(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2)","E1a","Reliable","S58",,,"Norvaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3238","CCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKaH1",2.318,25,"(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2)","E1a","Reliable","S58",,,"Norvaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3238","CCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",9.808,25,"(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2)","E1a","Reliable","S58",,,"Norvaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3238","CCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKaH1",2.309,37.5,"(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2)","E1a","Reliable","S58",,,"Norvaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3238","CCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",9.49,37.5,"(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2)","E1a","Reliable","S58",,,"Norvaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3238","CCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKaH1",2.313,50,"(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2)","E1a","Reliable","S58",,,"Norvaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3238","CCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",9.198,50,"(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2)","E1a","Reliable","S58",,,"Norvaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3238","CCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKaH1",2.3,25,"For calculation of thermodynamic quantities from these results, C=0.04 see ref. C45","E3bh","Approximate","S12",,,"Norvaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3238","CCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",9.78,25,"For calculation of thermodynamic quantities from these results, C=0.04 see ref. C45","E3bh","Approximate","S12",,,"Norvaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3239","N[C@@H](CCC(F)(F)F)C(=O)O","InChI=1S/C5H8F3NO2/c6-5(7,8)2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1","pKaH1",2.04,25,"I=0.05","E1cg","Approximate","W5",,,"5,5,5-trifluoro- Norvaline","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3239","N[C@@H](CCC(F)(F)F)C(=O)O","InChI=1S/C5H8F3NO2/c6-5(7,8)2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1","pKa1",8.916,25,"I=0.05","E1cg","Reliable","W5",,,"5,5,5-trifluoro- Norvaline","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3241","NCCC[C@H](N)C(=O)O","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1","pKaH1",1.705,25,"C=0.0435, as hydrochloride, ""mixed"" constants","E1a","Reliable","B26",,,"Ornithine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3241","NCCC[C@H](N)C(=O)O","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1","pKa1",8.69,25,"C=0.0435, as hydrochloride, ""mixed"" constants","E1a","Reliable","B26",,,"Ornithine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3241","NCCC[C@H](N)C(=O)O","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1","pKa2",10.755,25,"C=0.0435, as hydrochloride, ""mixed"" constants","E1a","Reliable","B26",,,"Ornithine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3241","NCCC[C@H](N)C(=O)O","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1","pKa1",8.66,20,"C=0.01, as hydrobromide","E3bg","Approximate","A14",,,"Ornithine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3241","NCCC[C@H](N)C(=O)O","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1","pKa2",10.79,20,"C=0.01, as hydrobromide","E3bg","Approximate","A14",,,"Ornithine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3241","NCCC[C@H](N)C(=O)O","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1","pKaH1",1.94,25,"C=0.0435, as hydrochloride, ""mixed"" constants","E3bh","Approximate","S15",,,"Ornithine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3241","NCCC[C@H](N)C(=O)O","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1","pKa1",8.65,25,"C=0.0435, as hydrochloride, ""mixed"" constants","E3bh","Approximate","S15",,,"Ornithine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3241","NCCC[C@H](N)C(=O)O","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1","pKa2",10.76,25,"C=0.0435, as hydrochloride, ""mixed"" constants","E3bh","Approximate","S15",,,"Ornithine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3242","N[C@@H](Cc1ccccc1)C(=O)O","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","pKa1",9.18,25,"I=0.05 to 0.20, C=4x10-3","E3bg, R4","Approximate","A60",,,"Phenylalanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3242","N[C@@H](Cc1ccccc1)C(=O)O","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","pKaH1",2.58,25,"I=0.05 to 0.20, C=4x10-3","E3bh","Uncertain","M51",,,"Phenylalanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3242","N[C@@H](Cc1ccccc1)C(=O)O","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","pKa1",9.24,25,"I=0.05 to 0.20, C=4x10-3","E3bh","Approximate","M51",,,"Phenylalanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3242","N[C@@H](Cc1ccccc1)C(=O)O","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","pKaH1",2.01,20,"C=0.01","E3bg","Uncertain","A12",,,"Phenylalanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3242","N[C@@H](Cc1ccccc1)C(=O)O","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","pKa1",9.34,20,"C=0.01","E3bg","Approximate","A12",,,"Phenylalanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3242","N[C@@H](Cc1ccccc1)C(=O)O","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","pKaH1",2.16,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","N22",,,"Phenylalanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3242","N[C@@H](Cc1ccccc1)C(=O)O","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","pKa1",9.15,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","N22",,,"Phenylalanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3242","N[C@@H](Cc1ccccc1)C(=O)O","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","pKa1",9.13,25,"Insufficient details","E3dg","Uncertain","L37",,,"Phenylalanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3242","N[C@@H](Cc1ccccc1)C(=O)O","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","pKaH1",2.02,25,"I=0.11 (mainly NaClO4), concentration constant, -log f+/- taken = 0.10, C=0.05","O4","Approximate","H67",,,"Phenylalanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3242","N[C@@H](Cc1ccccc1)C(=O)O","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","pKaH1",2.56,25,"As above, but in D2O, taking pK of thymol blue in D2O=2.05","O4","Approximate","H67",,,"Phenylalanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"D2O" +"perrin3243","N[C@@H](Cc1ccccc1Cl)C(=O)O","InChI=1S/C9H10ClNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1","pKaH1",2.23,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants","E3bg","Uncertain","N22",,,"phenylalanine, o-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3243","N[C@@H](Cc1ccccc1Cl)C(=O)O","InChI=1S/C9H10ClNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1","pKa1",8.94,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","N22",,,"phenylalanine, o-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","24.4 (assumed)", +"perrin3244","N[C@@H](Cc1cccc(Cl)c1)C(=O)O","InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1","pKaH1",2.17,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants","E3bg","Uncertain","N22",,,"phenylalanine, m-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3244","N[C@@H](Cc1cccc(Cl)c1)C(=O)O","InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1","pKa1",8.91,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","N22",,,"phenylalanine, m-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","24.4 (assumed)", +"perrin3245","N[C@@H](Cc1ccc(Cl)cc1)C(=O)O","InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1","pKaH1",2.08,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants","E3bg","Uncertain","N22",,,"phenylalanine, p-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3245","N[C@@H](Cc1ccc(Cl)cc1)C(=O)O","InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1","pKa1",8.96,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","N22",,,"phenylalanine, p-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","24.4 (assumed)", +"perrin3246","N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O","InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1","pKaH1",2.32,25,"C=0.02","E3bh","Uncertain","M51",,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3246","N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O","InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1","pKa1",8.72,25,"C=0.02","E3bh","Uncertain","M51",,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3246","N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O","InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1","pKa2",9.96,25,"C=0.02","E3bh","Uncertain","M51",,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","25 (assumed)", +"perrin3246","N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O","InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1","pKa3",11.79,25,"C=0.02","E3bh","Uncertain","M51",,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","25 (assumed)", +"perrin3246","N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O","InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1","pKa1",9.19,,"No details",,"Uncertain","S71",,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3246","N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O","InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1","pKa2",10.24,,"No details",,"Uncertain","S71",,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3247","N[C@@H](Cc1ccccc1F)C(=O)O","InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1","pKaH1",2.12,24,"C=0.02, I=0.1(NaCl), ""mixed"" constants","E3bg","Uncertain","B55",,,"phenylalanine, o-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1", +"perrin3247","N[C@@H](Cc1ccccc1F)C(=O)O","InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1","pKa1",9.01,24,"C=0.02, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","B55",,,"phenylalanine, o-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","24+1", +"perrin3248","N[C@@H](Cc1cccc(F)c1)C(=O)O","InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1","pKaH1",2.1,24,"C=0.02, I=0.1(NaCl), ""mixed"" constants","E3bg","Uncertain","B55",,,"phenylalanine, m-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1", +"perrin3248","N[C@@H](Cc1cccc(F)c1)C(=O)O","InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1","pKa1",8.98,24,"C=0.02, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","B55",,,"phenylalanine, m-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","24+1", +"perrin3249","N[C@@H](Cc1ccc(F)cc1)C(=O)O","InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1","pKaH1",2.13,24,"C=0.02, I=0.1(NaCl), ""mixed"" constants","E3bg","Uncertain","B55",,,"phenylalanine, p-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","24+1", +"perrin3249","N[C@@H](Cc1ccc(F)cc1)C(=O)O","InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1","pKa1",9.05,24,"C=0.02, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","B55",,,"phenylalanine, p-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","24+1", +"perrin3250","COc1ccc(C[C@H](N)C(=O)O)c(F)c1","InChI=1S/C10H12FNO3/c1-15-7-3-2-6(8(11)5-7)4-9(12)10(13)14/h2-3,5,9H,4,12H2,1H3,(H,13,14)/t9-/m0/s1","pKaH1",2.12,23,"I=0.1(NaCl)","E3bg","Uncertain","B56",,,"phenylalanine, 2-fluoro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3250","COc1ccc(C[C@H](N)C(=O)O)c(F)c1","InChI=1S/C10H12FNO3/c1-15-7-3-2-6(8(11)5-7)4-9(12)10(13)14/h2-3,5,9H,4,12H2,1H3,(H,13,14)/t9-/m0/s1","pKa1",9.03,23,"I=0.1(NaCl)","E3bg","Uncertain","B56",,,"phenylalanine, 2-fluoro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3251","NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O","InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1","pKaH1",3.12,25,"I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","B63",,,"phenylalanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3251","NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O","InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1","pKa1",8.17,25,"I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","B63",,,"phenylalanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3251","NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O","InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1","pKa1",8.32,25,"C=0.02","E3bg","Approximate","P19",,,"phenylalanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3252","C[C@](N)(Cc1ccccc1)C(=O)O","InChI=1S/C10H13NO2/c1-10(11,9(12)13)7-8-5-3-2-4-6-8/h2-6H,7,11H2,1H3,(H,12,13)/t10-/m0/s1","pKa1",9.57,,"No details",,"Uncertain","S71",,,"phenylalanine, α-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3253","C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O","InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1","pKa1",9.12,,"No details",,"Uncertain","S71",,,"phenylalanine, α-methyl-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3253","C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O","InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1","pKa2",10.61,,"No details",,"Uncertain","S71",,,"phenylalanine, α-methyl-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3254","N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O","InChI=1S/C9H12N2O4S/c10-8(9(12)13)5-6-1-3-7(4-2-6)16(11,14)15/h1-4,8H,5,10H2,(H,12,13)(H2,11,14,15)/t8-/m0/s1","pKaH1",1.99,,"C=0.01-0.02, I=0.1(NaCl), “mixed” constants","E3bg","Uncertain","N22",,,"phenylalanine, p-sulphamyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3254","N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O","InChI=1S/C9H12N2O4S/c10-8(9(12)13)5-6-1-3-7(4-2-6)16(11,14)15/h1-4,8H,5,10H2,(H,12,13)(H2,11,14,15)/t8-/m0/s1","pKa1",8.64,,"C=0.01-0.02, I=0.1(NaCl), “mixed” constants","E3bg","Approximate","N22",,,"phenylalanine, p-sulphamyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3254","N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O","InChI=1S/C9H12N2O4S/c10-8(9(12)13)5-6-1-3-7(4-2-6)16(11,14)15/h1-4,8H,5,10H2,(H,12,13)(H2,11,14,15)/t8-/m0/s1","pKa2",10.26,,"C=0.01-0.02, I=0.1(NaCl), “mixed” constants","E3bg","Approximate","N22",,,"phenylalanine, p-sulphamyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3255","NC(=O)[C@@H](N)Cc1ccccc1","InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1","pKaH1",7.22,25,"I=0.05 to 0.20, C=0.004","E3bg, R4","Approximate","A60",,,"Phenylalanine amide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3255","NC(=O)[C@@H](N)Cc1ccccc1","InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1","pKaH1",7.45,,"I=0.2, ""mixed"" constant","E3bg","Uncertain","C19",,,"Phenylalanine amide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3256","NC(=NO)C(N)Cc1ccccc1","InChI=1S/C9H13N3O/c10-8(9(11)12-13)6-7-4-2-1-3-5-7/h1-5,8,13H,6,10H2,(H2,11,12)","pKaH1",7.06,25,"I=0.05 to 0.20, C=0.004","E3bg, R4","Approximate","A60",,,"dL-Phenylalanine, amidoxime-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3257","NNC(=O)C(N)Cc1ccccc1","InChI=1S/C9H13N3O/c10-8(9(13)12-11)6-7-4-2-1-3-5-7/h1-5,8H,6,10-11H2,(H,12,13)","pKaH1",7.06,25,"I=0.05 to 0.20, C=0.004","E3bg, R4","Approximate","A60",,,"dL-Phenylalanine, hydrazide-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3259","COC(=O)C(N)Cc1ccccc1","InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3","pKaH1",7,25,"I=0.05 to 0.20, C=0.004","E3bg, R4","Approximate","A60",,,"DL-Phenylalanine methyl ester","['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH",, +"perrin3261","O=P(O)(O)CCCNc1ccccc1","InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)","pKaH1",2.1,,"No details given",,"Uncertain","R37",,,"Phenylamino-n-propylphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3261","O=P(O)(O)CCCNc1ccccc1","InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)","pKa1",4.25,,"No details given",,"Uncertain","R37",,,"Phenylamino-n-propylphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3261","O=P(O)(O)CCCNc1ccccc1","InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)","pKa2",7.15,,"No details given",,"Uncertain","R37",,,"Phenylamino-n-propylphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3262","O=C(O)CNc1ccccc1","InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)","pKaH1",1.83,25,"C=4x10-4","O6","Approximate","S41",,,"Phenylglycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3262","O=C(O)CNc1ccccc1","InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)","pKa1",4.39,25,"C=0.005","E3bg","Approximate","S41",,,"Phenylglycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3263","CC(=O)c1cccc(NCC(=O)O)c1","InChI=1S/C10H11NO3/c1-6(12)7-3-2-4-8(5-7)9(11)10(13)14/h2-5,9H,11H2,1H3,(H,13,14)","pKaH1",1.14,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, m-acetyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3263","CC(=O)c1cccc(NCC(=O)O)c1","InChI=1S/C10H11NO3/c1-6(12)7-3-2-4-8(5-7)9(11)10(13)14/h2-5,9H,11H2,1H3,(H,13,14)","pKa1",3.93,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, m-acetyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3264","O=C(O)CNc1cccc(Cl)c1","InChI=1S/C8H8ClNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)","pKaH1",1.05,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, m-chloro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3264","O=C(O)CNc1cccc(Cl)c1","InChI=1S/C8H8ClNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)","pKa1",3.93,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, m-chloro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3265","O=C(O)CNc1ccc(Cl)cc1","InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)","pKaH1",1.46,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, p-chloro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3265","O=C(O)CNc1ccc(Cl)cc1","InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)","pKa1",4.04,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, p-chloro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3266","N#Cc1cccc(NCC(=O)O)c1","InChI=1S/C9H8N2O2/c10-5-6-2-1-3-7(4-6)8(11)9(12)13/h1-4,8H,11H2,(H,12,13)","pKaH1",0.28,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, m-cyano-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3266","N#Cc1cccc(NCC(=O)O)c1","InChI=1S/C9H8N2O2/c10-5-6-2-1-3-7(4-6)8(11)9(12)13/h1-4,8H,11H2,(H,12,13)","pKa1",3.78,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, m-cyano-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3267","COc1cccc(NCC(=O)O)c1","InChI=1S/C9H11NO3/c1-13-7-4-2-3-6(5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)","pKaH1",1.68,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, m-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3267","COc1cccc(NCC(=O)O)c1","InChI=1S/C9H11NO3/c1-13-7-4-2-3-6(5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)","pKa1",4.135,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, m-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3268","COc1ccc(NCC(=O)O)cc1","InChI=1S/C9H11NO3/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)","pKaH1",2.08,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, p-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3268","COc1ccc(NCC(=O)O)cc1","InChI=1S/C9H11NO3/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)","pKa1",5.096,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, p-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3269","Cc1cccc(NCC(=O)O)c1","InChI=1S/C9H11NO2/c1-6-3-2-4-7(5-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)","pKaH1",1.89,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, m-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3269","Cc1cccc(NCC(=O)O)c1","InChI=1S/C9H11NO2/c1-6-3-2-4-7(5-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)","pKa1",4.6,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, m-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3270","Cc1ccc(NCC(=O)O)cc1","InChI=1S/C9H11NO2/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)","pKaH1",1.97,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, p-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3270","Cc1ccc(NCC(=O)O)cc1","InChI=1S/C9H11NO2/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)","pKa1",4.85,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, p-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3271","O=C(O)CNc1cccc([N+](=O)[O-])c1","InChI=1S/C8H8N2O4/c9-7(8(11)12)5-2-1-3-6(4-5)10(13)14/h1-4,7H,9H2,(H,11,12)","pKaH1",0.06,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, m-nitro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3271","O=C(O)CNc1cccc([N+](=O)[O-])c1","InChI=1S/C8H8N2O4/c9-7(8(11)12)5-2-1-3-6(4-5)10(13)14/h1-4,7H,9H2,(H,11,12)","pKa1",3.752,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, m-nitro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3272","CCOC(=O)CNc1ccccc1","InChI=1S/C10H13NO2/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9H,2,11H2,1H3","pKaH1",2.08,25,"C=10-4","O6","Approximate","S41",,,"Phenylglycine ethyl ester","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3273","CCOC(=O)CNc1cccc(C(C)=O)c1","InChI=1S/C12H15NO3/c1-3-16-12(15)11(13)10-6-4-5-9(7-10)8(2)14/h4-7,11H,3,13H2,1-2H3","pKaH1",1.02,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, m-acetyl- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3274","CCOC(=O)CNc1cccc(Cl)c1","InChI=1S/C10H12ClNO2/c1-2-14-10(13)9(12)7-4-3-5-8(11)6-7/h3-6,9H,2,12H2,1H3","pKaH1",0.91,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, m-chloro- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3275","CCOC(=O)CNc1ccc(Cl)cc1","InChI=1S/C10H12ClNO2/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6,9H,2,12H2,1H3","pKaH1",1.39,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, p-chloro- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3276","CCOC(=O)CNc1cccc(C#N)c1","InChI=1S/C11H12N2O2/c1-2-15-11(14)10(13)9-5-3-4-8(6-9)7-12/h3-6,10H,2,13H2,1H3","pKaH1",0.15,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, m-cyano- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3277","CCOC(=O)CNc1cccc(OC)c1","InChI=1S/C11H15NO3/c1-3-15-11(13)10(12)8-5-4-6-9(7-8)14-2/h4-7,10H,3,12H2,1-2H3","pKaH1",1.67,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, m-methoxy- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3278","CCOC(=O)CNc1ccc(OC)cc1","InChI=1S/C11H15NO3/c1-3-15-11(13)10(12)8-4-6-9(14-2)7-5-8/h4-7,10H,3,12H2,1-2H3","pKaH1",2.85,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, p-methoxy- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3279","CCOC(=O)CNc1cccc(C)c1","InChI=1S/C11H15NO2/c1-3-14-11(13)10(12)9-6-4-5-8(2)7-9/h4-7,10H,3,12H2,1-2H3","pKaH1",2.19,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, m-methyl- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3280","CCOC(=O)CNc1ccc(C)cc1","InChI=1S/C11H15NO2/c1-3-14-11(13)10(12)9-6-4-8(2)5-7-9/h4-7,10H,3,12H2,1-2H3","pKaH1",2.57,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, p-methyl- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3281","CCOC(=O)CNc1cccc([N+](=O)[O-])c1","InChI=1S/C10H12N2O4/c1-2-16-10(13)9(11)7-4-3-5-8(6-7)12(14)15/h3-6,9H,2,11H2,1H3","pKaH1",-0.17,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, m-nitro- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3283","N[C@@H](COP(=O)(O)O)C(=O)O","InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1","pKa1",2.08,25,"C I=0.007, I=0.15, ""mixed"" constants","E3bg","Approximate","O8",,,"O-Phosphoserine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3283","N[C@@H](COP(=O)(O)O)C(=O)O","InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1","pKa2",5.65,25,"C I=0.007, I=0.15, ""mixed"" constants","E3bg","Approximate","O8",,,"O-Phosphoserine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3283","N[C@@H](COP(=O)(O)O)C(=O)O","InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1","pKa3",9.74,25,"C I=0.007, I=0.15, ""mixed"" constants","E3bg","Approximate","O8",,,"O-Phosphoserine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3283","N[C@@H](COP(=O)(O)O)C(=O)O","InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1","pKa2",5.67,25,"C=0.002, I=0.15 (KCl), concentration constants","E3bg","Approximate","F25",,,"O-Phosphoserine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3283","N[C@@H](COP(=O)(O)O)C(=O)O","InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1","pKa3",9.69,25,"C=0.002, I=0.15 (KCl), concentration constants","E3bg","Approximate","F25",,,"O-Phosphoserine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3287","O=C(O)[C@@H]1CCCN1","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","pKaH1",2.011,1,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)","E1a","Reliable","S55",,,"Proline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3287","O=C(O)[C@@H]1CCCN1","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","pKa1",11.296,1,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)","E1a","Reliable","S55",,,"Proline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3287","O=C(O)[C@@H]1CCCN1","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","pKaH1",1.964,12.5,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)","E1a","Reliable","S55",,,"Proline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3287","O=C(O)[C@@H]1CCCN1","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","pKa1",10.972,12.5,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)","E1a","Reliable","S55",,,"Proline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3287","O=C(O)[C@@H]1CCCN1","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","pKaH1",1.952,25,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)","E1a","Reliable","S55",,,"Proline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3287","O=C(O)[C@@H]1CCCN1","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","pKa1",10.64,25,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)","E1a","Reliable","S55",,,"Proline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3287","O=C(O)[C@@H]1CCCN1","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","pKaH1",1.95,37.5,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)","E1a","Reliable","S55",,,"Proline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3287","O=C(O)[C@@H]1CCCN1","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","pKa1",10.342,37.5,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)","E1a","Reliable","S55",,,"Proline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3287","O=C(O)[C@@H]1CCCN1","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","pKaH1",1.958,50,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)","E1a","Reliable","S55",,,"Proline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3287","O=C(O)[C@@H]1CCCN1","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","pKa1",10.064,50,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)","E1a","Reliable","S55",,,"Proline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3287","O=C(O)[C@@H]1CCCN1","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","pKaH1",1.9,20,"C=0.01","E3bg","Uncertain","A12","Thermodynamic quantities are derived from the results",,"Proline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3287","O=C(O)[C@@H]1CCCN1","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","pKa1",10.71,20,"C=0.01","E3bg","Approximate","A12","Thermodynamic quantities are derived from the results",,"Proline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3288","C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O","InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6+/m1/s1","pKaH1",3.04,25,"c approx. 0.03, ""mixed"" constant","E3bh","Uncertain","M35",,,"L-Proline, D-alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3288","C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O","InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6+/m1/s1","pKa1",8.38,25,"c approx. 0.03, ""mixed"" constant","E3bh","Uncertain","M35",,,"L-Proline, D-alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3289","NCC(=O)N1CCC[C@H]1C(=O)O","InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1","pKa1",8.69,25,"Insufficient details","E3bg","Approximate","D11",,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3289","NCC(=O)N1CCC[C@H]1C(=O)O","InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1","pKaH1",2.81,25,"C=0.01","E3dh","Approximate","G53",,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3289","NCC(=O)N1CCC[C@H]1C(=O)O","InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1","pKa1",8.65,25,"C=0.01","E3dh","Approximate","G53",,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3289","NCC(=O)N1CCC[C@H]1C(=O)O","InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1","pKaH1",2.97,25.1,"I=0.16, concentration constants","E3bg","Approximate","K55",,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3289","NCC(=O)N1CCC[C@H]1C(=O)O","InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1","pKa1",8.48,25.1,"I=0.16, concentration constants","E3bg","Approximate","K55",,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3289","NCC(=O)N1CCC[C@H]1C(=O)O","InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1","pKa1",8.5,25,"I=0.16(KNO3), ""mixed"" constant","E3bg","Approximate","M18",,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3289","NCC(=O)N1CCC[C@H]1C(=O)O","InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1","pKaH1",2.84,25,"Insufficient details","E3bh","Uncertain","M35",,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3289","NCC(=O)N1CCC[C@H]1C(=O)O","InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1","pKa1",8.53,25,"Insufficient details","E3bh","Uncertain","M35",,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3291","CNCC(=O)O","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","pKa1",10.712,5,"(m), I=0.008 to 0.06","E1ch, R4","Reliable","D5","Thermodynamic quantities are derived from the results",,"Sarcosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3291","CNCC(=O)O","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","pKa1",10.4462,15,"(m), I=0.008 to 0.06","E1ch, R4","Reliable","D5","Thermodynamic quantities are derived from the results",,"Sarcosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3291","CNCC(=O)O","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","pKa1",10.2,25,"(m), I=0.008 to 0.06","E1ch, R4","Reliable","D5","Thermodynamic quantities are derived from the results",,"Sarcosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3291","CNCC(=O)O","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","pKa1",9.9704,35,"(m), I=0.008 to 0.06","E1ch, R4","Reliable","D5","Thermodynamic quantities are derived from the results",,"Sarcosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3291","CNCC(=O)O","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","pKa1",9.7551,45,"(m), I=0.008 to 0.06","E1ch, R4","Reliable","D5","Thermodynamic quantities are derived from the results",,"Sarcosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3291","CNCC(=O)O","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","pKaH1",2.21,25,"I=0.01 to 0.02","E3bg","Approximate","D10",,,"Sarcosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3291","CNCC(=O)O","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","pKa1",10.12,25,"I=0.01 to 0.02","E3bg","Approximate","D10",,,"Sarcosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3291","CNCC(=O)O","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","pKa1",10.11,25,"I=0.017","E3bg","Approximate","D6",,,"Sarcosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3291","CNCC(=O)O","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","pKaH1",2.35,25,"C=0.1, ""mixed"" constants","E3bh","Approximate","C41",,,"Sarcosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3291","CNCC(=O)O","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","pKa1",10.18,25,"C=0.1, ""mixed"" constants","E3bh","Approximate","C41",,,"Sarcosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3291","CNCC(=O)O","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","pKaH1",2.24,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants","E3bg","Approximate","B20",,,"Sarcosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3291","CNCC(=O)O","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","pKa1",10.01,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants","E3bg","Approximate","B20",,,"Sarcosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3292","CN(CC(=O)O)C(=O)CN","InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10)","pKa1",8.8,25,"C=0.01","E3bg","Approximate","D11",,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3292","CN(CC(=O)O)C(=O)CN","InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10)","pKaH1",2.98,25.1,"I=0.16, concentration constants","E3bg","Approximate","K55",,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3292","CN(CC(=O)O)C(=O)CN","InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10)","pKa1",8.57,25.1,"I=0.16, concentration constants","E3bg","Approximate","K55",,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3292","CN(CC(=O)O)C(=O)CN","InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10)","pKa1",8.59,25,"I=0.16(KNO3) ""mixed"" constant","E3bg","Approximate","M18",,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3292","CN(CC(=O)O)C(=O)CN","InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10)","pKaH1",2.76,25,"C=0.05","E3bh","Approximate","L28",,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3292","CN(CC(=O)O)C(=O)CN","InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10)","pKa1",8.61,25,"C=0.05","E3bh","Approximate","L28",,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKaH1",2.296,1,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results"," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",9.88,1,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results"," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKaH1",2.232,12.5,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results"," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",9.542,12.5,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results"," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKaH1",2.186,25,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results"," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",9.208,25,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results"," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKaH1",2.154,37.5,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results"," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",8.904,37.5,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results"," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKaH1",2.132,50,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results"," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",8.628,50,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results"," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKaH1",2.25,20,"I=0.15, concentration constant","E3bg","Approximate","H38",," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",9.01,20,"I=0.15, concentration constant","E3bg","Approximate","H38",," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKaH1",2.15,25,"C=0.04","E3bh","Approximate","K34",," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",9.21,25,"C=0.04","E3bh","Approximate","K34",," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKaH1",2.17,20,"C=0.01","E3bg","Uncertain","A12",," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",9.27,20,"C=0.01","E3bg","Approximate","A12",," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKaH1",2.27,10,"I=0.05","E3bg","Approximate","P14",," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",9.57,10,"I=0.05","E3bg","Approximate","P14",," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKaH1",2.23,19.5,"I=0.05","E3bg","Approximate","P14",," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",9.35,19.5,"I=0.05","E3bg","Approximate","P14",," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKaH1",2.21,25,"I=0.05","E3bg","Approximate","P14",," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",9.15,25,"I=0.05","E3bg","Approximate","P14",," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKaH1",2.19,30,"I=0.05","E3bg","Approximate","P14",," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",9.02,30,"I=0.05","E3bg","Approximate","P14",," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKaH1",2.17,40,"I=0.05","E3bg","Approximate","P14",," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",8.78,40,"I=0.05","E3bg","Approximate","P14",," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKaH1",2.12,25,"C=0.002, I=0.15 (KCl), concentration constants","E3bg","Uncertain","F25",," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3294","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",9.02,25,"C=0.002, I=0.15 (KCl), concentration constants","E3bg","Approximate","F25",," Other measurement: L37","Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3295","NCC(=O)N[C@@H](CO)C(=O)O","InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1","pKaH1",3.0066,5,"(m), I=0.01 to 0.1","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3295","NCC(=O)N[C@@H](CO)C(=O)O","InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1","pKaH1",2.9965,10,"(m), I=0.01 to 0.1","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3295","NCC(=O)N[C@@H](CO)C(=O)O","InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1","pKaH1",2.9889,15,"(m), I=0.01 to 0.1","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3295","NCC(=O)N[C@@H](CO)C(=O)O","InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1","pKaH1",2.9831,20,"(m), I=0.01 to 0.1","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3295","NCC(=O)N[C@@H](CO)C(=O)O","InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1","pKaH1",2.9808,25,"(m), I=0.01 to 0.1","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3295","NCC(=O)N[C@@H](CO)C(=O)O","InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1","pKaH1",2.9789,30,"(m), I=0.01 to 0.1","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3295","NCC(=O)N[C@@H](CO)C(=O)O","InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1","pKaH1",2.9787,35,"(m), I=0.01 to 0.1","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3295","NCC(=O)N[C@@H](CO)C(=O)O","InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1","pKaH1",2.9805,40,"(m), I=0.01 to 0.1","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3295","NCC(=O)N[C@@H](CO)C(=O)O","InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1","pKaH1",2.9863,45,"(m), I=0.01 to 0.1","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3295","NCC(=O)N[C@@H](CO)C(=O)O","InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1","pKaH1",2.9924,50,"(m), I=0.01 to 0.1","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3295","NCC(=O)N[C@@H](CO)C(=O)O","InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1","pKa1",8.38,25,"C=0.02","E3bg","Approximate","P19",,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3295","NCC(=O)N[C@@H](CO)C(=O)O","InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1","pKaH1",2.92,25,"C=0.002, I=0.15 (KCl), concentration constants","E3bg","Approximate","F25",,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3295","NCC(=O)N[C@@H](CO)C(=O)O","InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1","pKa1",8.1,25,"C=0.002, I=0.15 (KCl), concentration constants","E3bg","Approximate","F25",,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3296","NC(=O)[C@@H](N)CO","InChI=1S/C3H8N2O2/c4-2(1-6)3(5)7/h2,6H,1,4H2,(H2,5,7)/t2-/m0/s1","pKaH1",7.3,,"I=0.2, ""mixed"" constant","E3bg","Uncertain","C19",,,"Serine amide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3297","COC(=O)[C@@H](N)CO","InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/t3-/m0/s1","pKaH1",7.1,25,"I=0.15, ""mixed"" constant","E3dg","Approximate","L39",,,"Serine methyl ester","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3298","C[C@@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","pKaH1",2.2,1,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results"," Other measurement: L37","Threonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3298","C[C@@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","pKa1",9.748,1,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results"," Other measurement: L37","Threonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3298","C[C@@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","pKaH1",2.132,12.5,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results"," Other measurement: L37","Threonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3298","C[C@@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","pKa1",9.42,12.5,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results"," Other measurement: L37","Threonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3298","C[C@@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","pKaH1",2.088,25,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results"," Other measurement: L37","Threonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3298","C[C@@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","pKa1",9.1,25,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results"," Other measurement: L37","Threonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3298","C[C@@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","pKaH1",2.07,37.5,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results"," Other measurement: L37","Threonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3298","C[C@@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","pKa1",8.812,37.5,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results"," Other measurement: L37","Threonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3298","C[C@@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","pKaH1",2.055,50,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results"," Other measurement: L37","Threonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3298","C[C@@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","pKa1",8.548,50,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)","E1a","Reliable","S55","Thermodynamic quantities are derived from the results"," Other measurement: L37","Threonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3298","C[C@@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","pKaH1",2.17,25,"I=0.1(NaCl), concentration constants","E3bg","Approximate","V11",," Other measurement: L37","Threonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3298","C[C@@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","pKa1",9,25,"I=0.1(NaCl), concentration constants","E3bg","Approximate","V11",," Other measurement: L37","Threonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3298","C[C@@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","pKaH1",2.1,25,"I=0.11 (mainly NaClO4), concentration constant, -log+/- taken=0.10, C=0.05","O4","Approximate","H67",," Other measurement: L37","Threonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3298","C[C@@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","pKaH1",2.59,25,"As above, but in D2O, taking pK of thymol blue in D2O=2.05","O4","Approximate","H67",," Other measurement: L37","Threonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"D2O" +"perrin3300","N[C@H](C(=O)O)[C@H](O)C(F)(F)F","InChI=1S/C4H6F3NO3/c5-4(6,7)2(9)1(8)3(10)11/h1-2,9H,8H2,(H,10,11)/t1-,2-/m0/s1","pKaH1",1.55,25,"I=0.03 to 0.06","E1cg","Approximate","W5",,,"threonine, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3300","N[C@H](C(=O)O)[C@H](O)C(F)(F)F","InChI=1S/C4H6F3NO3/c5-4(6,7)2(9)1(8)3(10)11/h1-2,9H,8H2,(H,10,11)/t1-,2-/m0/s1","pKa2",12.65,25,"I=0.03 to 0.06","E1cg","Approximate","W5",,,"threonine, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3300","N[C@H](C(=O)O)[C@H](O)C(F)(F)F","InChI=1S/C4H6F3NO3/c5-4(6,7)2(9)1(8)3(10)11/h1-2,9H,8H2,(H,10,11)/t1-,2-/m0/s1","pKa1",7.781,25,"I=0.03 to 0.06","E1cg","Reliable","W5",,,"threonine, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","25 (assumed)", +"perrin3301","N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","pKaH1",2.43,25,"C=0.025","E3bh","Approximate","S13",,,"Tryptophan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3301","N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","pKa1",9.44,25,"C=0.025","E3bh","Approximate","S13",,,"Tryptophan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3301","N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","pKaH1",2.4,26,"C=0.013","E3bg","Uncertain","R4",,,"Tryptophan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3301","N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","pKa1",9.4,26,"C=0.013","E3bg","Uncertain","R4",,,"Tryptophan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3301","N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","pKaH1",2.18,20,"C=0.005","E3bg","Uncertain","A12",,,"Tryptophan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3301","N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","pKa1",9.57,20,"C=0.005","E3bg","Approximate","A12",,,"Tryptophan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3301","N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","pKaH1",2.266,,"No details",,,"S47",,,"Tryptophan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3301","N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","pKa1",9.372,,"No details",,,"S47",,,"Tryptophan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3302","NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","InChI=1S/C13H15N3O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6,14H2,(H,16,17)(H,18,19)/t11-/m0/s1","pKa1",8.06,25,"C=0.004","E3bg","Approximate","P19",,,"tryptophan, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3303","NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12","InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1","pKaH1",7.55,,"I=0.2, ""mixed"" constant","E3bg","Uncertain","C19",,,"Tryptophanamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3303","NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12","InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1","pKaH1",7.5,,"No details",,"Uncertain","H60",,,"Tryptophanamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3304","N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1","pKaH1",2.18,20,"C=0.005","E3bg","Uncertain","A14",," Values of pKs of individual species are also obtained spectroscopically. + - The twelve ""microscopic"" ionization constants are derived in ref. M21","Tyrosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3304","N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1","pKa1",9.21,20,"C=0.005","E3bg","Approximate","A14",," Values of pKs of individual species are also obtained spectroscopically. + - The twelve ""microscopic"" ionization constants are derived in ref. M21","Tyrosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","20 (assumed)", +"perrin3304","N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1","pKa2",10.47,20,"C=0.005","E3bg","Approximate","A14",," Values of pKs of individual species are also obtained spectroscopically. + - The twelve ""microscopic"" ionization constants are derived in ref. M21","Tyrosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","20 (assumed)", +"perrin3304","N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1","pKa1",9.11,25,"I=0.16, ""mixed"" constants","E3b","Approximate","E7",," Values of pKs of individual species are also obtained spectroscopically. + - The twelve ""microscopic"" ionization constants are derived in ref. M21","Tyrosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3304","N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1","pKa2",10.13,25,"I=0.16, ""mixed"" constants","E3b","Approximate","E7",," Values of pKs of individual species are also obtained spectroscopically. + - The twelve ""microscopic"" ionization constants are derived in ref. M21","Tyrosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3304","N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1","pKaH1",2.6,,"I=0.16, ""mixed"" constants","O",,"F21",," Values of pKs of individual species are also obtained spectroscopically. + - The twelve ""microscopic"" ionization constants are derived in ref. M21","Tyrosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3304","N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1","pKa1",9.5,,"I=0.16, ""mixed"" constants","O",,"F21",," Values of pKs of individual species are also obtained spectroscopically. + - The twelve ""microscopic"" ionization constants are derived in ref. M21","Tyrosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3304","N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1","pKa2",10.3,,"I=0.16, ""mixed"" constants","O",,"F21",," Values of pKs of individual species are also obtained spectroscopically. + - The twelve ""microscopic"" ionization constants are derived in ref. M21","Tyrosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3306","N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O","InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1","pKaH1",2.17,25,"No details",,"Uncertain","W42",,,"tyrosine, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3306","N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O","InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1","pKa1",6.45,25,"No details",,"Uncertain","W42",,,"tyrosine, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3306","N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O","InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1","pKa2",7.6,25,"No details",,"Uncertain","W42",,,"tyrosine, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3307","N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O","InChI=1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1","pKaH1",2.12,25,"No details",,"Uncertain","W42",,,"tyrosine, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3307","N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O","InChI=1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1","pKa1",6.47,25,"No details",,"Uncertain","W42",,,"tyrosine, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3307","N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O","InChI=1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1","pKa2",7.62,25,"No details",,"Uncertain","W42",,,"tyrosine, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3308","N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O","InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1","pKaH1",2.12,25,,"E3b, quinh.","Uncertain","D1",,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3308","N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O","InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1","pKa1",6.48,25,,"E3b, quinh.","Uncertain","D1",,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3308","N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O","InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1","pKa2",7.82,25,,"E3b, quinh.","Uncertain","D1",,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3308","N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O","InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1","pKaH1",2.1,40,,"E3bh","Uncertain","D1",,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3308","N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O","InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1","pKa1",6.45,40,,"E3bh","Uncertain","D1",,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3308","N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O","InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1","pKa2",7.45,40,,"E3bh","Uncertain","D1",,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3309","NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1","pKaH1",2.98,20,"C=0.005","E3bg","Approximate","D36",,,"tyrosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3309","NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1","pKa1",8.4,20,"C=0.005","E3bg","Approximate","D36",,,"tyrosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3309","NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1","pKa2",10.35,20,"C=0.005","E3bg","Approximate","D36",,,"tyrosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3309","NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1","pKa1",8.24,25,"C=0.002","E3bg","Approximate","P19",,,"tyrosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3311","COc1ccc(C[C@H](N)C(=O)O)cc1","InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1","pKa1",9.27,25,"I=0.16, ""mixed"" constant","E3b","Approximate","E7",,,"tyrosine, O-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3311","COc1ccc(C[C@H](N)C(=O)O)cc1","InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1","pKaH1",2.21,25,"I=0.16, ""mixed"" constant","E3bg, R4","Approximate","M21",,,"tyrosine, O-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",, +"perrin3311","COc1ccc(C[C@H](N)C(=O)O)cc1","InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1","pKa1",9.35,25,"I=0.16, ""mixed"" constant","E3bg, R4","Approximate","M21",,,"tyrosine, O-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",, +"perrin3312","N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1","pKaH1",3.52,25,"C=0.02, I=0.3(NaCl), ""mixed"" constants","E3bh","Approximate","G51",,,"tyrosine, tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3312","N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1","pKa1",7.68,25,"C=0.02, I=0.3(NaCl), ""mixed"" constants","E3bh","Approximate","G51",,,"tyrosine, tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3312","N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1","pKa2",9.8,25,"C=0.02, I=0.3(NaCl), ""mixed"" constants","E3bh","Uncertain","G51",,,"tyrosine, tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3312","N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1","pKa3",10.26,25,"C=0.02, I=0.3(NaCl), ""mixed"" constants","E3bh","Uncertain","G51",,,"tyrosine, tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3313","NC(=O)[C@@H](N)Cc1ccc(O)cc1","InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1","pKaH1",7.57,,"I=0.2, ""mixed"" constant","E3bg","Uncertain","C19",,,"Tyrosine amide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3313","NC(=O)[C@@H](N)Cc1ccc(O)cc1","InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1","pKaH1",7.48,25,"I=0.16, ""mixed"" constants","E3bg","Approximate","M21",,,"Tyrosine amide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3313","NC(=O)[C@@H](N)Cc1ccc(O)cc1","InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1","pKa1",9.89,25,"I=0.16, ""mixed"" constants","E3bg","Approximate","M21",,,"Tyrosine amide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3313","NC(=O)[C@@H](N)Cc1ccc(O)cc1","InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1","pKaH1",8.05,2.5,"I=0.16, ""mixed"" constants","E3bg","Approximate","M21",,,"Tyrosine amide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3313","NC(=O)[C@@H](N)Cc1ccc(O)cc1","InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1","pKa1",10.2,2.5,"I=0.16, ""mixed"" constants","E3bg","Approximate","M21",,,"Tyrosine amide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3314","CCOC(=O)[C@@H](N)Cc1ccc(O)cc1","InChI=1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m0/s1","pKaH1",7.33,25,"I=0.16, ""mixed"" constants","E3bg","Approximate","M21",,,"Tyrosine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3314","CCOC(=O)[C@@H](N)Cc1ccc(O)cc1","InChI=1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m0/s1","pKa1",9.8,25,"I=0.16, ""mixed"" constants","E3bg","Approximate","M21",,,"Tyrosine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3315","CCOC(=O)[C@@H](N)Cc1ccc(OC)cc1","InChI=1S/C12H17NO3/c1-3-16-12(14)11(13)8-9-4-6-10(15-2)7-5-9/h4-7,11H,3,8,13H2,1-2H3/t11-/m0/s1","pKaH1",7.31,25,"I=0.16, ""mixed"" constant","E3bg","Approximate","M21",,,"tyrosine, O-methyl- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3317","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKaH1",2.32,1,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47","Valine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3317","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKa1",10.413,1,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47","Valine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3317","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKaH1",2.297,12.5,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47","Valine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3317","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKa1",10.064,12.5,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47","Valine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3317","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKaH1",2.286,25,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47","Valine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3317","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKa1",9.719,25,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47","Valine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3317","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKaH1",2.292,37.5,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47","Valine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3317","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKa1",9.405,37.5,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47","Valine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3317","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKaH1",2.31,50,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47","Valine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3317","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKa1",9.124,50,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)","E1a","Reliable","S58",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47","Valine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3317","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKaH1",2.26,25,"C=0.04","E3bh","Approximate","K34",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47","Valine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3317","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKa1",9.68,25,"C=0.04","E3bh","Approximate","K34",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47","Valine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3317","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKaH1",2.17,20,"C=0.01","E3bg","Approximate","A12",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47","Valine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3317","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKa1",9.75,20,"C=0.01","E3bg","Approximate","A12",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47","Valine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3317","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKa1",9.61,25,"I=0.15(KNO3), ""mixed"" constant","E3bg","Approximate","L45",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47","Valine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3317","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKa1",9.46,30,"I=0.15(KNO3), ""mixed"" constant","E3bg","Approximate","L45",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47","Valine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3317","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKa1",9.15,40,"I=0.15(KNO3), ""mixed"" constant","E3bg","Approximate","L45",," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47","Valine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3318","CC(C)[C@H](NC(=O)CN)C(=O)O","InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1","pKaH1",3.15,25.1,"I=0.16, concentration constants","E3bg","Approximate","K55",,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3318","CC(C)[C@H](NC(=O)CN)C(=O)O","InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1","pKa1",8.18,25.1,"I=0.16, concentration constants","E3bg","Approximate","K55",,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3318","CC(C)[C@H](NC(=O)CN)C(=O)O","InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1","pKaH1",3.17,25,"I=0.16, concentration constants",,,"C43",,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3318","CC(C)[C@H](NC(=O)CN)C(=O)O","InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1","pKa1",8.25,25,"I=0.16, concentration constants",,,"C43",,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3318","CC(C)[C@H](NC(=O)CN)C(=O)O","InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1","pKa1",8.22,25,"I=0.16(KNO3), ""mixed"" constant","E3bg","Approximate","M18",,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3318","CC(C)[C@H](NC(=O)CN)C(=O)O","InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1","pKaH1",2.28,,"No details",,"Uncertain","S47",,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3318","CC(C)[C@H](NC(=O)CN)C(=O)O","InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1","pKa1",8.3,,"No details",,"Uncertain","S47",,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3320","CC(C)(S)[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1","pKaH1",2,"not_stated","C=0.005","E3bg","Uncertain","P4",,,"valine, β-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3320","CC(C)(S)[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1","pKa1",8,"not_stated","C=0.005","E3bg","Uncertain","P4",,,"valine, β-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3320","CC(C)(S)[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1","pKa2",10.5,"not_stated","C=0.005","E3bg","Uncertain","P4",,,"valine, β-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3322","CC([C@H](N)C(=O)O)C(F)(F)F","InChI=1S/C5H8F3NO2/c1-2(5(6,7)8)3(9)4(10)11/h2-3H,9H2,1H3,(H,10,11)/t2?,3-/m0/s1","pKaH1",1.54,25,"I=0.05","E1cg","Uncertain","W5",,,"valine, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3322","CC([C@H](N)C(=O)O)C(F)(F)F","InChI=1S/C5H8F3NO2/c1-2(5(6,7)8)3(9)4(10)11/h2-3H,9H2,1H3,(H,10,11)/t2?,3-/m0/s1","pKa1",8.102,25,"I=0.05","E1cg","Reliable","W5",,,"valine, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","25 (assumed)", +"perrin3323","CC(C)[C@H](N)C(N)=O","InChI=1S/C5H12N2O/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H2,7,8)/t4-/m0/s1","pKaH1",8,,"I=0.2, “mixed” constant","E3bg","Uncertain","C19",,,"Valine amide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3330","Cc1ncc(CO)c(C=O)c1O","InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3","pKaH1",4.2,25,"I=0.1, ""mixed"" constants","O5","Approximate","M40",,,"Pyridoxal","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3330","Cc1ncc(CO)c(C=O)c1O","InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3","pKa1",8.66,25,"I=0.1, ""mixed"" constants","O5","Approximate","M40",,,"Pyridoxal","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3330","Cc1ncc(CO)c(C=O)c1O","InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3","pKa2",13,25,"I=0.1, ""mixed"" constants","O5","Uncertain","M40",,,"Pyridoxal","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","25 (assumed)", +"perrin3330","Cc1ncc(CO)c(C=O)c1O","InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3","pKaH1",4.23,25,"I=0.15(NaCl), ""mixed"" constants","E3bg","Approximate","W38",,,"Pyridoxal","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3330","Cc1ncc(CO)c(C=O)c1O","InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3","pKa1",8.7,25,"I=0.15(NaCl), ""mixed"" constants","E3bg","Approximate","W38",,,"Pyridoxal","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3331","Cc1ncc(COP(=O)(O)O)c(C=O)c1O","InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)","pKaH1","<2.5",25,"I=0.15(NaCl), ""mixed"" constant","E3bg","Uncertain","W38",,,"Pyridoxal 5-phosphate","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3331","Cc1ncc(COP(=O)(O)O)c(C=O)c1O","InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)","pKa1",4.14,25,"I=0.15(NaCl), ""mixed"" constants","E3bg","Approximate","W38",,,"Pyridoxal 5-phosphate","['manual_inconsistent']",1,,"perrin",,"A","25 (assumed)", +"perrin3331","Cc1ncc(COP(=O)(O)O)c(C=O)c1O","InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)","pKa2",6.2,25,"I=0.15(NaCl), ""mixed"" constants","E3bg","Approximate","W38",,,"Pyridoxal 5-phosphate","['manual_inconsistent']",1,,"perrin",,"A","25 (assumed)", +"perrin3331","Cc1ncc(COP(=O)(O)O)c(C=O)c1O","InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)","pKa3",8.69,25,"I=0.15(NaCl), ""mixed"" constants","E3bg","Approximate","W38",,,"Pyridoxal 5-phosphate","['manual_inconsistent']",1,,"perrin",,"A","25 (assumed)", +"perrin3333","Cc1ncc(COP(=O)(O)O)c(CN)c1O","InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)","pKaH2",2.5,25,"I=0.15(NaCl), ""mixed"" constant","E3bg","Uncertain","W38",,,"Pyridoxamine 5-phosphate","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3333","Cc1ncc(COP(=O)(O)O)c(CN)c1O","InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)","pKaH1",3.69,25,"I=0.15(NaCl), ""mixed"" constants","E3bg","Approximate","W38",,,"Pyridoxamine 5-phosphate","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3333","Cc1ncc(COP(=O)(O)O)c(CN)c1O","InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)","pKa1",5.76,25,"I=0.15(NaCl), ""mixed"" constants","E3bg","Approximate","W38",,,"Pyridoxamine 5-phosphate","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3333","Cc1ncc(COP(=O)(O)O)c(CN)c1O","InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)","pKa2",8.61,25,"I=0.15(NaCl), ""mixed"" constants","E3bg","Approximate","W38",,,"Pyridoxamine 5-phosphate","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A","25 (assumed)", +"perrin3333","Cc1ncc(COP(=O)(O)O)c(CN)c1O","InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)","pKa3",10.92,25,"I=0.15(NaCl), ""mixed"" constants","E3bg","Approximate","W38",,,"Pyridoxamine 5-phosphate","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A","25 (assumed)", +"perrin3334","Cc1ncc(CO)c(CO)c1O","InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3","pKaH1",5,25,"I=0.15(NaCl), “mixed” constants","E3bg","Approximate","W38",,,"Pyridoxine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3334","Cc1ncc(CO)c(CO)c1O","InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3","pKa1",8.96,25,"I=0.15(NaCl), “mixed” constants","E3bg","Approximate","W38",,,"Pyridoxine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3334","Cc1ncc(CO)c(CO)c1O","InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3","pKb",9.21,,"No details",,"Uncertain","S81",,,"Pyridoxine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"B",, +"perrin3334","Cc1ncc(CO)c(CO)c1O","InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3","pKaH1",5,16.5,"C=10-4, I not stated","O5","Uncertain","L67",,,"Pyridoxine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","16.5+0.5", +"perrin3334","Cc1ncc(CO)c(CO)c1O","InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3","pKa1",8.97,16.5,"C=10-4, I not stated","O5","Uncertain","L67",,,"Pyridoxine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","16.5+0.5", +"perrin3334","Cc1ncc(CO)c(CO)c1O","InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3","pKaH1",4.72,,"No details","E","Uncertain","H36",,,"Pyridoxine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3334","Cc1ncc(CO)c(CO)c1O","InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3","pKa1",8.96,,"No details","E","Uncertain","H36",,,"Pyridoxine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3334","Cc1ncc(CO)c(CO)c1O","InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3","pKaH1",4.74,,"No details","O5","Uncertain","R31",,,"Pyridoxine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3334","Cc1ncc(CO)c(CO)c1O","InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3","pKa1",9.4,,"No details","O5","Uncertain","R31",,,"Pyridoxine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3335","Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C","InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1","pKa1",10.02,10,"I low, but not stated","E3bg","Approximate","H30",,,"Riboflavin","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3335","Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C","InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1","pKa1",9.69,25,"I low, but not stated","E3bg","Approximate","H30",,,"Riboflavin","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3335","Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C","InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1","pKa1",9.4,40,"I low, but not stated","E3bg","Approximate","H30",,,"Riboflavin","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3335","Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C","InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1","pKa1",9.94,20,"C=0.001","E3bg","Approximate","A15",,,"Riboflavin","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3335","Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C","InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1","pKaH1",-0.2,"not_stated","C=0.001","O6","Uncertain","M44",,,"Riboflavin","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3335","Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C","InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1","pKa1",9.8,"not_stated","Insufficient details","E","Uncertain","M44",,,"Riboflavin","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3335","Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C","InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1","pKaH1",1.7,"not_stated","pK taken equal to pH for 50% max. fluorescence",,"Very uncertain","K65",,,"Riboflavin","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3335","Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C","InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1","pKa1",10.2,"not_stated","pK taken equal to pH for 50% max. fluorescence",,"Very uncertain","K65",,,"Riboflavin","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3338","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKaH1",3.58,10,"I=0.005","E3bg","Approximate","H29","Thermodynamic quantities are derived from the results",,"Adenosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3338","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKaH1",3.48,25,"I=0.005","E3bg","Approximate","H29","Thermodynamic quantities are derived from the results",,"Adenosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3338","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKaH1",3.34,40,"I=0.005","E3bg","Approximate","H29","Thermodynamic quantities are derived from the results",,"Adenosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3338","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKaH1",3.63,25,"""Mixed"" constant, I=0.15(NaCl)","E3bg","Approximate","A55",,,"Adenosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3338","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKaH1",3.6,38,"""Mixed"" constant, I=0.15(NaCl)","E3bg","Approximate","A55",,,"Adenosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3338","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKaH1",3.49,20,"C=0.01","E3bg","Approximate","A15",,,"Adenosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3338","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKaH1",3.38,25,"C=0.05","E3b","Approximate","L26",,,"Adenosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3338","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKaH1",3.45,,"No details",,"Uncertain","L13",,,"Adenosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3338","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKa1",12.5,,"No details",,"Uncertain","L13",,,"Adenosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3338","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKaH1",3.6,25,"No details","E3bh","Uncertain","O4",,,"Adenosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3338","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKaH1",3.3,"not_stated","No details","E3b","Uncertain","L27",,,"Adenosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3338","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKa1",12.5,"not_stated","No details","E3b","Uncertain","L27",,,"Adenosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3338","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKaH1",3.52,25,"No details","E3bg","Approximate","I15",,,"Adenosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3340","Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-]","InChI=1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1","pKaH1",2.25,20,"Taking 0.01M KOH as pH 12.16","E3bg","Approximate","P21",,,"Adenosine 1-oxide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"KOH" +"perrin3340","Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-]","InChI=1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1","pKa1",12.86,20,"No details","O7","Approximate","P21",,,"Adenosine 1-oxide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3340","Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-]","InChI=1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1","pKaH1",2.14,,"No details","O","Uncertain","S74",,,"Adenosine 1-oxide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3340","Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-]","InChI=1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1","pKa1",12.5,,"No details","O","Uncertain","S74",,,"Adenosine 1-oxide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3342","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa1",3.65,25,"“Mixed” constants, I=0.15(NaCl)","E3bg","Approximate","A55",,,"Adenosine-3'-phosphoric acid","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"A",, +"perrin3342","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa2",5.88,25,"“Mixed” constants, I=0.15(NaCl)","E3bg","Approximate","A55",,,"Adenosine-3'-phosphoric acid","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"A",, +"perrin3342","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa1",3.5,38,"“Mixed” constants, I=0.15(NaCl)","E3bg","Approximate","A55",,,"Adenosine-3'-phosphoric acid","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"A",, +"perrin3342","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa2",5.82,38,"“Mixed” constants, I=0.15(NaCl)","E3bg","Approximate","A55",,,"Adenosine-3'-phosphoric acid","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"A",, +"perrin3342","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa1",3.56,,"“Mixed” constants, I=0.15(NaCl)",,,"K69",,,"Adenosine-3'-phosphoric acid","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"A",, +"perrin3342","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa2",6.06,,"“Mixed” constants, I=0.15(NaCl)",,,"K69",,,"Adenosine-3'-phosphoric acid","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"A",, +"perrin3342","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKaH1",0.89,25,"“Mixed” constants, C=0.025","E3b","Uncertain","L26",,,"Adenosine-3'-phosphoric acid","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"AH",, +"perrin3342","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa1",3.7,25,"“Mixed” constants, C=0.025","E3b","Approximate","L26",,,"Adenosine-3'-phosphoric acid","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"A","25 (assumed)", +"perrin3342","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa2",6.01,25,"“Mixed” constants, C=0.025","E3b","Unknown","L26",,,"Adenosine-3'-phosphoric acid","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"A","25 (assumed)", +"perrin3344","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa1","<2",38,"“Mixed” constants, I=0.15(NaCl)","E3bg","Very uncertain","A55",," Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52","Adenosine-5'-triphosphoric acid","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"A",, +"perrin3344","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa2","<2",38,"“Mixed” constants, I=0.15(NaCl)","E3bg","Very uncertain","A55",," Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52","Adenosine-5'-triphosphoric acid","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"A",, +"perrin3344","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa3","<2",38,"“Mixed” constants, I=0.15(NaCl)","E3bg","Very uncertain","A55",," Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52","Adenosine-5'-triphosphoric acid","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"A",, +"perrin3344","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa4",4,38,"“Mixed” constants, I=0.15(NaCl)","E3bg","Approximate","A55",," Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52","Adenosine-5'-triphosphoric acid","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"A",, +"perrin3344","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa5",6.5,38,"“Mixed” constants, I=0.15(NaCl)","E3bg","Approximate","A55",," Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52","Adenosine-5'-triphosphoric acid","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"A",, +"perrin3344","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa4",4.1,25,"I=0.1(NaCl)","Not stated","Uncertain","B78",," Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52","Adenosine-5'-triphosphoric acid","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"A",, +"perrin3344","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa5",6.5,25,"I=0.1(NaCl)","Not stated","Uncertain","B78",," Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52","Adenosine-5'-triphosphoric acid","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"A",, +"perrin3347","Nc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O","InChI=1S/C9H13N3O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2,10H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1","pKaH1",3.11,"not_stated","In aq. HCl solutions","O6","Uncertain","W16",,,"5-Aminouridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HCl" +"perrin3349","CCCCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F","InChI=1S/C13H20FN3O4/c1-2-3-4-15-12-8(14)6-17(13(20)16-12)11-5-9(19)10(7-18)21-11/h6,9-11,18-19H,2-5,7H2,1H3,(H,15,16,20)/t9-,10+,11+/m0/s1","pKaH1",2.21,"not_stated","In aq. HCl solutions","O5","Uncertain","W17",,,"N-n-Butyl-5-fluoro-2'-deoxycytidine","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin3350","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.1,"not_stated","In 0.025M acetate buffers","O5","Uncertain","F30",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3350","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKa1",">13","not_stated","Ionization of sugar group","O6","Uncertain","F30",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3350","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.15,,"No details","O","Uncertain","C44",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3350","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.22,25,"C=0.05, as sulphate, ""mixed"" constant","E3b","Uncertain","L26",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3350","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKa1",12.3,25,"C=0.05, as sulphate, ""mixed"" constant","E3b","Uncertain","L26",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3350","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.11,"not_stated","I=0.05, ""mixed"" constant","O5","Uncertain","F29",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3358","CN(C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C11H17N3O5/c1-13(2)7-3-4-14(11(18)12-7)10-9(17)8(16)6(5-15)19-10/h3-4,6,8-10,15-17H,5H2,1-2H3/t6-,8-,9-,10-/m1/s1","pKaH1",3.58,"not_stated",,"O6","Uncertain","W17",,,"N,N-Dimethylcytidine","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3359","CN(C)c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1","InChI=1S/C11H17N3O4/c1-13(2)9-3-4-14(11(17)12-9)10-5-7(16)8(6-15)18-10/h3-4,7-8,10,15-16H,5-6H2,1-2H3/t7-,8+,10+/m0/s1","pKaH1",3.75,"not_stated",,"O6","Uncertain","W17",,,"N,N-Dimethyl-2'-deoxycytidine","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3360","CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F","InChI=1S/C11H16FN3O4/c1-2-13-10-6(12)4-15(11(18)14-10)9-3-7(17)8(5-16)19-9/h4,7-9,16-17H,2-3,5H2,1H3,(H,13,14,18)/t7-,8+,9+/m0/s1","pKaH1",2.21,"not_stated","In aq. HCl solutions","O6","Uncertain","W17",,,"N-Ethyl-5-fluoro-2'-deoxycytidine","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin3361","Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F","InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1","pKaH1",2.26,"not_stated","In aq. HCl solutions","O6","Uncertain","W17",,,"5-Fluorocytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HCl" +"perrin3362","Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F","InChI=1S/C9H12FN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1","pKaH1",2.39,"not_stated","In aq. HCl solutions","O6","Uncertain","W17",,,"5-Fluoro-2'-deoxycytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HCl" +"perrin3363","CN(C)c1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F","InChI=1S/C11H16FN3O4/c1-14(2)10-6(12)4-15(11(18)13-10)9-3-7(17)8(5-16)19-9/h4,7-9,16-17H,3,5H2,1-2H3/t7-,8+,9+/m0/s1","pKaH1",1.89,"not_stated","In aq. HCl solutions","O6","Uncertain","W17",,,"5-Fluoro-N,N-dimethyl-2'-deoxycytidine","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin3364","CNc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F","InChI=1S/C10H14FN3O5/c1-12-8-4(11)2-14(10(18)13-8)9-7(17)6(16)5(3-15)19-9/h2,5-7,9,15-17H,3H2,1H3,(H,12,13,18)/t5-,6-,7-,9-/m1/s1","pKaH1",2.05,"not_stated","In aq. HCl solutions","O6","Uncertain","W17",,,"5-Fluoro-N-methylcytidine","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin3365","CNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F","InChI=1S/C10H14FN3O4/c1-12-9-5(11)3-14(10(17)13-9)8-2-6(16)7(4-15)18-8/h3,6-8,15-16H,2,4H2,1H3,(H,12,13,17)/t6-,7+,8+/m0/s1","pKaH1",2.14,"not_stated","In aq. HCl solutions","O6","Uncertain","W17",,,"5-Fluoro-N-methyl-2'-deoxycytidine","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin3366","CCCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F","InChI=1S/C12H18FN3O4/c1-2-3-14-11-7(13)5-16(12(19)15-11)10-4-8(18)9(6-17)20-10/h5,8-10,17-18H,2-4,6H2,1H3,(H,14,15,19)/t8-,9+,10+/m0/s1","pKaH1",2.19,"not_stated","In aq. HCl solutions","O6","Uncertain","W17",,,"5-Fluoro-N-propyl-2'-deoxycytidine","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"HCl" +"perrin3367","Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1","InChI=1S/C10H15N3O6/c11-5-1-2-13(10(18)12-5)9-8(17)7(16)6(15)4(3-14)19-9/h1-2,4,6-9,14-17H,3H2,(H2,11,12,18)/t4-,6-,7+,8-,9?/m1/s1","pKaH1",3.78,"not_stated","In 0.025M acetate buffers","O5","Uncertain","F30",," The same values were found for D-galactosyl- D-arabinosyl- and D-xylosyl-derivatives (see ref. F32)","1-D-Glucopyranosylcytosine","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3367","Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1","InChI=1S/C10H15N3O6/c11-5-1-2-13(10(18)12-5)9-8(17)7(16)6(15)4(3-14)19-9/h1-2,4,6-9,14-17H,3H2,(H2,11,12,18)/t4-,6-,7+,8-,9?/m1/s1","pKaH2",">13","not_stated","In 0.025M acetate buffers","O6","Uncertain","F30",," The same values were found for D-galactosyl- D-arabinosyl- and D-xylosyl-derivatives (see ref. F32)","1-D-Glucopyranosylcytosine","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3369","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKaH1",1.6,25,"C=0.025","E3b","Uncertain","L26",,,"Guanosine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3369","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKa1",9.21,25,"C=0.025","E3b","Approximate","L26",,,"Guanosine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3369","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKa1",9.33,20,"C=0.002","E3bg","Approximate","A15",,,"Guanosine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3369","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKaH1",2.2,,"No details","O","Uncertain","C44",,,"Guanosine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3369","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKa1",9.5,,"No details","O","Uncertain","C44",,,"Guanosine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3376","CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C10H15N3O5/c1-11-6-2-3-13(10(17)12-6)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,14-16H,4H2,1H3,(H,11,12,17)/t5-,7-,8-,9-/m1/s1","pKaH1",3.88,"not_stated",,"O5","Uncertain","W17",,,"N-Methylcytidine","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3378","Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N","InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1","pKaH1",4.21,"not_stated","In 0.025M acetate buffers","O5","Uncertain","F32",,,"5-Methylcytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3378","Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N","InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1","pKaH2",">13","not_stated","In 0.025M acetate buffers","O6","Uncertain","F32",,,"5-Methylcytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3379","Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N","InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1","pKaH1",4.4,,"No details",,"Uncertain","C44",,,"5-Methylcytidylic acid","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3380","CNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1","InChI=1S/C10H15N3O4/c1-11-8-2-3-13(10(16)12-8)9-4-6(15)7(5-14)17-9/h2-3,6-7,9,14-15H,4-5H2,1H3,(H,11,12,16)/t6-,7+,9+/m0/s1","pKaH1",3.97,"not_stated","In acetate buffers","O5","Uncertain","W17",,,"N-Methyl-2'-deoxycytidine","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3381","Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N","InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1","pKaH1",4.33,"not_stated","In 0.025M acetate buffers","O5","Uncertain","F32",,,"5-Methyl-2'-deoxycytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3381","Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N","InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1","pKaH2",">13","not_stated","In 0.025M acetate buffers","O6","Uncertain","F32",,,"5-Methyl-2'-deoxycytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3382","O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1","InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1","pKaH1","<2.5",20,"C=0.01","E3bg","Uncertain","A15",,,"Xanthosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3382","O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1","InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1","pKa3",">11",20,"C=0.01","E3bg","Uncertain","A15",,,"Xanthosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3382","O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1","InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1","pKa1",5.7,20,"C=0.01","E3bg","Approximate","A15",,,"Xanthosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","20 (assumed)", +"perrin3382","O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1","InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1","pKa1",6,18,"C=0.01","E3bh","Uncertain","O3",,,"Xanthosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A","18+0.5", +"perrin3383","C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O","InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-","pKaH1",3,"not_stated","In titrate-phosphate buffers, 11% in methanol, unstable in solution +The pKs of other verdins are comparable","O5","Very uncertain","G46",,,"Biliverdin","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3384","C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C","InChI=1S/C34H36N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,17,21,35-36H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/t17-,21-/m0/s1","pKaH1",1.9,,"Estimated from potentiometric titration in glacial acetic acid",,"Very uncertain","P33",,,"Chlorin e6","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH",, +"perrin3385","COC(=O)CCC1=C(C)c2cc3[nH]c(cc3C)cc3[nH]c(cc4nc(cc1n2)C(CCC(=O)OC)=C4C)c(CCC(=O)OC)c3C","InChI=1S/C36H40N4O6/c1-19-14-23-15-28-20(2)24(8-11-34(41)44-5)31(38-28)17-30-22(4)26(10-13-36(43)46-7)33(40-30)18-32-25(9-12-35(42)45-6)21(3)29(39-32)16-27(19)37-23/h14-18,37-38H,8-13H2,1-7H3","pKaH1",1.4,,"Estimated from potentiometric titration in glacial acetic acid",,"Very uncertain","P33",,,"Chlorin p6 trimethyl ester","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"AH",, +"perrin3386","CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C","InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)","pKaH1",7.13,20,"I=0.005 (K1), I=0.1 (K2), “mixed” constants","O5","Uncertain","N20",,,"Coproporphyrin I","['manual_inconsistent']",1,,"perrin",,"AH","20+0.5", +"perrin3386","CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C","InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)","pKaH2",4.2,20,"I=0.005 (K1), I=0.1 (K2), “mixed” constants","O5","Uncertain","N20",,,"Coproporphyrin I","['manual_inconsistent']",1,,"perrin",,"AH","20+0.5", +"perrin3389","CCC1=C(C)C(=O)NC1=Cc1[nH]c(C=C2N=C(CC3NC(=O)C(CC)=C3C)C(C)=C2CCC(=O)O)c(CCC(=O)O)c1C","InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h14-15,26,35H,7-13H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)","pKaH1",4,"not_stated","In citrate-phosphate buffers, 11% in methanol","O5","Uncertain","G46",,,"Mesobiliviolin","['manual_no_smiles']",1,,"perrin",,"AH",," methanol" +"perrin3395","C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C","InChI=1S/C32H36N4O2/c1-8-21-18(5)27-15-30-22(9-2)17(4)26(34-30)14-28-19(6)23(10-11-31(37)38)32(36-28)20(7)25-12-16(3)24(33-25)13-29(21)35-27/h9,12-15,19,23,34-35H,2,8,10-11H2,1,3-7H3,(H,37,38)/t19-,23-/m0/s1","pKaH(unknown)",1.5,,"Estimated from potentiometric titration in glacial acetic acid",,"Very uncertain","P33",,,"Phyllochlorin","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"AH",, +"perrin3395","C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C","InChI=1S/C32H36N4O2/c1-8-21-18(5)27-15-30-22(9-2)17(4)26(34-30)14-28-19(6)23(10-11-31(37)38)32(36-28)20(7)25-12-16(3)24(33-25)13-29(21)35-27/h9,12-15,19,23,34-35H,2,8,10-11H2,1,3-7H3,(H,37,38)/t19-,23-/m0/s1","pKaH1",4.6,,"From phase distribution studies",,"Very uncertain","P32",,,"Phyllochlorin","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"AH",, +"perrin3395","C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C","InChI=1S/C32H36N4O2/c1-8-21-18(5)27-15-30-22(9-2)17(4)26(34-30)14-28-19(6)23(10-11-31(37)38)32(36-28)20(7)25-12-16(3)24(33-25)13-29(21)35-27/h9,12-15,19,23,34-35H,2,8,10-11H2,1,3-7H3,(H,37,38)/t19-,23-/m0/s1","pKaH2",2.1,,"From phase distribution studies",,"Very uncertain","P32",,,"Phyllochlorin","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"AH",, +"perrin3396","CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC","InChI=1S/C32H36N4O2/c1-8-21-18(5)27-15-30-22(9-2)17(4)26(34-30)14-28-19(6)23(10-11-31(37)38)32(36-28)20(7)25-12-16(3)24(33-25)13-29(21)35-27/h12-15,34-35H,8-11H2,1-7H3,(H,37,38)","pKaH1",5,,"From phase distribution studies",,"Very uncertain","P32",," For pKs of porphyrins and porphyrin esters, solubilized in aqueous detergent solutions, see ref. P32","Phylloporphyrin","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3396","CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC","InChI=1S/C32H36N4O2/c1-8-21-18(5)27-15-30-22(9-2)17(4)26(34-30)14-28-19(6)23(10-11-31(37)38)32(36-28)20(7)25-12-16(3)24(33-25)13-29(21)35-27/h12-15,34-35H,8-11H2,1-7H3,(H,37,38)","pKaH2",2.5,,"From phase distribution studies",,"Very uncertain","P32",," For pKs of porphyrins and porphyrin esters, solubilized in aqueous detergent solutions, see ref. P32","Phylloporphyrin","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3397","CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC","InChI=1S/C31H36N4O2/c1-7-21-18(5)27-15-30-22(8-2)17(4)25(34-30)14-26-19(6)23(9-10-31(36)37)28(33-26)12-20-11-16(3)24(32-20)13-29(21)35-27/h11-15,19,23,32,34H,7-10H2,1-6H3,(H,36,37)/t19-,23-/m0/s1","pKaH1",4.5,,"From phase distribution studies",,"Very uncertain","P32",,,"Pyrrochlorin","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"AH",, +"perrin3397","CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC","InChI=1S/C31H36N4O2/c1-7-21-18(5)27-15-30-22(8-2)17(4)25(34-30)14-26-19(6)23(9-10-31(36)37)28(33-26)12-20-11-16(3)24(32-20)13-29(21)35-27/h11-15,19,23,32,34H,7-10H2,1-6H3,(H,36,37)/t19-,23-/m0/s1","pKaH2",2,,"From phase distribution studies",,"Very uncertain","P32",,,"Pyrrochlorin","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"AH",, +"perrin3398","CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C","InChI=1S/C31H34N4O2/c1-7-21-18(5)27-15-30-22(8-2)17(4)25(34-30)14-26-19(6)23(9-10-31(36)37)28(33-26)12-20-11-16(3)24(32-20)13-29(21)35-27/h11-15,32,35H,7-10H2,1-6H3,(H,36,37)","pKaH1",4.5,,"From phase distribution studies",,"Very uncertain","P32",,,"Pyrroporphyrin","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3398","CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C","InChI=1S/C31H34N4O2/c1-7-21-18(5)27-15-30-22(8-2)17(4)25(34-30)14-26-19(6)23(9-10-31(36)37)28(33-26)12-20-11-16(3)24(32-20)13-29(21)35-27/h11-15,32,35H,7-10H2,1-6H3,(H,36,37)","pKaH2",2,,"From phase distribution studies",,"Very uncertain","P32",,,"Pyrroporphyrin","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3399","C=CC1=C(C)C2=NC1=CC1=NC(=C(CC)/C1=C/O)C=C1N=C(C(CC(=O)O)=C3NC(=C2)C(C)C3CCC(=O)O)C(C(=O)O)=C1C","InChI=1S/C34H34N4O7/c1-6-18-15(3)23-11-24-16(4)20(8-9-29(40)41)32(37-24)21(10-30(42)43)33-31(34(44)45)17(5)25(38-33)12-27-19(7-2)22(14-39)28(36-27)13-26(18)35-23/h6,11-14,16,20,37,39H,1,7-10H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)/b22-14-,24-11?,25-12?,26-13?,32-21?","pKaH1",1.6,57,"Estimated from potentiometric titration in glacial acetic acid",,"Very uncertain","P33",,,"Rhodin g7","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"AH",, +"perrin3402","CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C","InChI=1S/C32H34N4O4/c1-7-19-15(3)22-11-23-17(5)21(9-10-30(37)38)28(35-23)14-29-31(32(39)40)18(6)25(36-29)13-27-20(8-2)16(4)24(34-27)12-26(19)33-22/h11-14,34,36H,7-10H2,1-6H3,(H,37,38)(H,39,40)","pKaH1",3.7,,"From phase distribution studies",,"Very uncertain","P32",,,"Rhodoporphyrin","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH",, +"perrin3402","CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C","InChI=1S/C32H34N4O4/c1-7-19-15(3)22-11-23-17(5)21(9-10-30(37)38)28(35-23)14-29-31(32(39)40)18(6)25(36-29)13-27-20(8-2)16(4)24(34-27)12-26(19)33-22/h11-14,34,36H,7-10H2,1-6H3,(H,37,38)(H,39,40)","pKaH2",1.2,,"From phase distribution studies",,"Very uncertain","P32",,,"Rhodoporphyrin","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH",, +"perrin3403","CC[C@H]1[C@H](Cc2[nH]c(/C=C3\N=C(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC(=O)[C@@H]1C","InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t16-,19-,20-,21-,26+,27+/m1/s1","pKaH1",7.6,"not_stated","I=0.1, in veronal-acetate buffers, 11% in methanol","O5","Uncertain","G46",,,"Stercobilin","['manual_inconsistent']",1,,"perrin",,"AH",," methanol" +"perrin3404","C=CC1=C(C)C(CC2=N/C(=C/c3[nH]c(CC4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O","InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,15,26-27,35H,2,7,9-14H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15+","pKaH1",7.2,"not_stated","I=0.1, in veronal-acetate buffers, 11% in methanol","O5","Uncertain","G46",,,"d-Urobilin","['cirpy_name1', 'manual_only_one']",2,,"perrin",,"AH",," methanol" +"perrin3405","CCC1=C(C)C(CC2=N/C(=C\c3[nH]c(CC4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O","InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-","pKaH1",7.4,"not_stated","I=0.1, in veronal-acetate buffers, 11% in methanol","O5","Uncertain","G46",,,"i-Urobilin","['manual_inconsistent']",1,,"perrin",,"AH",," methanol" +"perrin3407","N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1","pK(unknown)",6.77,0,"Probably pKb","E",,"M50",,,"D-Glucosamine","['manual_inconsistent']",1,,"perrin",,"other",, +"perrin3407","N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1","pK(unknown)",6.47,20,"Probably pKb","E",,"M50",,,"D-Glucosamine","['manual_inconsistent']",1,,"perrin",,"other",, +"perrin3407","N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1","pK(unknown)",8.04,15.5,"Probably pKb","E3bg, R4","Approximate","Z3",,,"D-Glucosamine","['manual_inconsistent']",1,,"perrin",,"other",, +"perrin3407","N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1","pK(unknown)",7.75,23.9,"Probably pKb","E3bg, R4","Approximate","Z3",,,"D-Glucosamine","['manual_inconsistent']",1,,"perrin",,"other",, +"perrin3407","N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1","pK(unknown)",7.71,25.5,"Probably pKb","E3bg, R4","Approximate","Z3",,,"D-Glucosamine","['manual_inconsistent']",1,,"perrin",,"other",, +"perrin3407","N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1","pK(unknown)",7.5,29,"Probably pKb","E3bg, R4","Approximate","Z3",,,"D-Glucosamine","['manual_inconsistent']",1,,"perrin",,"other",, +"perrin3407","N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1","pK(unknown)",7.35,39,"Probably pKb","E3bg, R4","Approximate","Z3",,,"D-Glucosamine","['manual_inconsistent']",1,,"perrin",,"other",, +"perrin3407","N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1","pK(unknown)",7.19,51,"Probably pKb","E3bg, R4","Approximate","Z3",,,"D-Glucosamine","['manual_inconsistent']",1,,"perrin",,"other",, +"perrin3407","N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1","pK(unknown)",7.66,25,"Variation of optical rotation with pH",,"Uncertain","V9",,,"D-Glucosamine","['manual_inconsistent']",1,,"perrin",,"other",, +"perrin3407","N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1","pK(unknown)",7.81,25,"κ=4.5","C2","Uncertain","A59",,,"D-Glucosamine","['manual_inconsistent']",1,,"perrin",,"other",, +"perrin3409","CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1","pKaH1",9.39,30,"I=0.05","E3bg","Approximate","J23",,,"N-Methylglucamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3409","CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1","pKaH1",9.62,28,"I=0.1, ""mixed"" constant, pH-dependence of optical rotation","E3bg","Uncertain","J23",,,"N-Methylglucamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3410","CN(CC(=O)O)C(=N)NP(=O)(O)O","InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)","pKaH1",2.7,37,"There may be another pK near2","E3bh","Uncertain","M41",,,"Phosphocreatine","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3410","CN(CC(=O)O)C(=N)NP(=O)(O)O","InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)","pKa1",4.5,37,"There may be another pK near2","E3bh","Uncertain","M41",,,"Phosphocreatine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3410","CN(CC(=O)O)C(=N)NP(=O)(O)O","InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)","pKa2","~12",37,"There may be another pK near2","E3bh","Uncertain","M41",,,"Phosphocreatine","['manual_inconsistent']",1,,"perrin",,"A","37 (assumed)", +"perrin3410","CN(CC(=O)O)C(=N)NP(=O)(O)O","InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)","pKa1",4.7,"not_stated","C=0.005","E3bg","Uncertain","F18",,,"Phosphocreatine","['manual_inconsistent']",1,,"perrin",,"A",, +"perrin3411","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKaH1",-6.1,"<25","Monoprotonated species","O6","Uncertain","G30",,,"Acetic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3412","CC(C)=O","InChI=1S/C3H6O/c1-3(2)4/h1-2H3","pKaH1",-7.2,25,"In aq. H2SO4 solutions","O6","Uncertain","C2",,,"Acetone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3412","CC(C)=O","InChI=1S/C3H6O/c1-3(2)4/h1-2H3","pKaH1",-3.7,,"From plot of pk versus shift of OD vibrational band of CH3OD",,"Very uncertain","G37",,,"Acetone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3413","CC(=O)c1ccccc1","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","pKaH1",-6.15,22,"In aq. H2SO4 solutions, taking pk of p-nitroaniline=0.99","O6","Uncertain","F20",,,"Acetophenone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+5","H2SO4" +"perrin3413","CC(=O)c1ccccc1","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","pKaH1",-6.15,25,"In aq. H2SO4 solutions","O6","Uncertain","S78",,,"Acetophenone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3414","O=C(C=Cc1ccccc1)c1ccccc1","InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H","pKaH1",-5.73,25,"In H2SO4, pK of 4-nitroaniline=0.99","O6","Uncertain","H19",,,"acetophenone, benzal-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+3","H2SO4" +"perrin3414","O=C(C=Cc1ccccc1)c1ccccc1","InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H","pKaH1",-5.68,22,"H2SO4 solutions","O6","Uncertain","H53",,,"acetophenone, benzal-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22+2","H2SO4" +"perrin3414","O=C(C=Cc1ccccc1)c1ccccc1","InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H","pKaH1",-5.53,22,"D2SO4 solutions","O6","Uncertain","H53",,,"acetophenone, benzal-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","22+2","D2SO4" +"perrin3415","CC(=O)c1cccc(Br)c1","InChI=1S/C8H7BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3","pKaH1",-6.9,25,"In aq. solutions","O6","Uncertain","S78",,,"acetophenone, m-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3416","CC(=O)c1ccc(Br)cc1","InChI=1S/C8H7BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3","pKaH1",-6.52,"not_stated","In aq. solutions, taking pk of 4-nitroaniline=0.99","O6","Uncertain","F19",,,"acetophenone, p-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3417","CC(=O)c1cccc(Cl)c1","InChI=1S/C8H7ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3","pKaH1",-7.01,25,"In aq. H2SO4 solutions","O6","Uncertain","S78",,,"acetophenone, m-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3418","CC(=O)c1ccc(Cl)cc1","InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3","pKaH1",-6.52,25,"In aq. H2SO4 solutions","O6","Uncertain","S78",,,"acetophenone, p-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3419","CC(=O)c1c(C)cccc1C","InChI=1S/C10H12O/c1-7-5-4-6-8(2)10(7)9(3)11/h4-6H,1-3H3","pKaH1",-7.8,26,"In aq. H2SO4 solutions1","O6","Uncertain","S18",,,"acetophenone, 2,6-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin3420","CCOc1cccc(C(C)=O)c1","InChI=1S/C10H12O2/c1-3-12-10-6-4-5-9(7-10)8(2)11/h4-7H,3H2,1-2H3","pKaH1",-6.7,25,"In aq. H2SO4 solutions","O6","Uncertain","S78",,,"acetophenone, m-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3421","CCOc1ccc(C(C)=O)cc1","InChI=1S/C10H12O2/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-7H,3H2,1-2H3","pKaH1",-4.9,25,"In aq. H2SO4 solutions","O6","Uncertain","S78",,,"acetophenone, p-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3422","CCc1ccc(C(C)=O)cc1","InChI=1S/C10H12O/c1-3-9-4-6-10(7-5-9)8(2)11/h4-7H,3H2,1-2H3","pKaH1",-5.61,25,"In aq. H2SO4 solutions","O6","Uncertain","S78",,,"acetophenone, p-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3423","CC(=O)c1ccc(F)cc1","InChI=1S/C8H7FO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3","pKaH1",-6.06,25,"In aq. H2SO4 solutions","O6","Uncertain","S78",,,"acetophenone, p-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3424","CC(=O)c1cccc(O)c1","InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3","pKaH1",-6.59,25,"In aq. H2SO4 solutions","O6","Uncertain","S78",,,"acetophenone, m-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3425","CC(=O)c1ccc(O)cc1","InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3","pKaH1",-4.73,25,"In aq. H2SO4 solutions","O6","Uncertain","S78",,,"acetophenone, p-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3426","COc1cccc(C(C)=O)c1","InChI=1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3","pKaH1",-6.7,25,"In aq. H2SO4 solutions","O6","Uncertain","S78",,,"acetophenone, m-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3427","COc1ccc(C(C)=O)cc1","InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3","pKaH1",-4.81,25,"In aq. H2SO4 solutions","O6","Uncertain","S78",,,"acetophenone, p-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3428","CC(=O)c1cccc(C)c1","InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3","pKaH1",-6.02,25,"In aq. H2SO4 solutions","O6","Uncertain","S78",,,"acetophenone, m-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3429","CC(=O)c1ccc(C)cc1","InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3","pKaH1",-5.47,"not_stated","In aq. H2SO4 solutions, taking pk of 4-nitroaniline=0.99","O6","Uncertain","F19",,,"acetophenone, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3430","CC(=O)c1cccc([N+](=O)[O-])c1","InChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3","pKaH1",-7.62,25,"In aq. H2SO4 solutions","O6","Uncertain","S78",,,"acetophenone, m-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3431","CC(=O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3","pKaH1",-7.94,25,"In aq. H2SO4 solutions","O6","Uncertain","S78",,,"acetophenone, p-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3432","CC(=O)c1c(C)cc(C)cc1C","InChI=1S/C11H14O/c1-7-5-8(2)11(10(4)12)9(3)6-7/h5-6H,1-4H3","pKaH1",-7.6,25,"Estimated from pKs of 2,6-dimethyl-p-methyl- and acetophenone",,"Uncertain","S18",,,"acetophenone, 2,4,6-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH","room_temp.", +"perrin3433","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKaH1(enol)",-5,25,"In aq. H2SO4 solutions, rapid flow, bromine reaction",,"Uncertain","S37",,,"Acetylacetone","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3433","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKaH1(keto)",-6.1,25,"In aq. H2SO4 solutions, rapid flow, bromine reaction",,"Uncertain","S37",,,"Acetylacetone","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25 (assumed)","H2SO4" +"perrin3433","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKa1",8.93,25,"C~0.4, concentration constant","E3bg","Uncertain","C12",,,"Acetylacetone","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","room_temp.", +"perrin3433","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKa1",8.95,25,"C=3x10-3","E3dh","Approximate","E18",,,"Acetylacetone","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3433","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKa1",8.95,30,"C=3x10-3","E3bg","Approximate","I16",,,"Acetylacetone","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",, +"perrin3435","COc1ccccc1","InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3","pKaH1",-6.51,,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A78",,,"Anisole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3436","c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c54","InChI=1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H","pKaH1",-7.4,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Anthanthrene","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"H2SO4" +"perrin3437","O=c1c2ccc3cccc4c(=O)c5ccc6cccc1c6c5-c2c34","InChI=1S/C22H10O2/c23-21-13-5-1-3-11-7-9-16-19(17(11)13)20-15(21)10-8-12-4-2-6-14(18(12)20)22(16)24/h1-10H","pKaH1",-7.9,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Anthanthrone","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"H2SO4" +"perrin3438","c1ccc2cc3ccccc3cc2c1","InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H","pKaH1",-7.8,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Anthracene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3440","O=C1c2ccccc2Cc2ccccc21","InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2","pKaH1",-5.5,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Anthrone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3441","O=Cc1ccccc1","InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H","pKaH1",-7.1,25,"In aq. H2SO4 solutions","O6","Uncertain","Y4",,,"Benzaldehyde","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3441","O=Cc1ccccc1","InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H","pKaH1",-5.1,,"From plot of pK versus shift of OD vibrational band of CH3OD",,"Very uncertain","G37",,,"Benzaldehyde","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3442","O=Cc1cccc(Cl)c1","InChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H","pKaH1",-7.68,25,"In aq. H2SO4 solutions","O6","Uncertain","Y4",,,"benzaldehyde, m-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3443","O=Cc1ccc(Cl)cc1","InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H","pKaH1",-7.26,25,"In aq. H2SO4 solutions","O6","Uncertain","Y4",,,"benzaldehyde, p-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3444","COc1ccc(C=O)cc1","InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3","pKaH1",-5.54,25,"In aq. H2SO4 solutions","O6","Uncertain","Y4",,,"benzaldehyde, p-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3445","Cc1ccccc1C=O","InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3","pKaH1",-6.5,25,"In aq. H2SO4 solutions","O6","Uncertain","Y4",,,"benzaldehyde, o-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3446","Cc1cccc(C=O)c1","InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3","pKaH1",-7.06,25,"In aq. H2SO4 solutions","O6","Uncertain","Y4",,,"benzaldehyde, m-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3447","Cc1ccc(C=O)cc1","InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","pKaH1",-6.32,25,"In aq. H2SO4 solutions","O6","Uncertain","Y4",,,"benzaldehyde, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3448","O=Cc1ccc([N+](=O)[O-])cc1","InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H","pKaH1",-8.45,25,"In aq. H2SO4 solutions","O6","Uncertain","Y4",,,"benzaldehyde, p-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3449","CCc1cc(CC)c(C=O)c(CC)c1","InChI=1S/C13H18O/c1-4-10-7-11(5-2)13(9-14)12(6-3)8-10/h7-9H,4-6H2,1-3H3","pKaH1",-5,25,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99","O6","Uncertain","S19",,,"benzaldehyde, 2,4,6-triethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room temp.","H2SO4" +"perrin3450","CC(C)c1cc(C(C)C)c(C=O)c(C(C)C)c1","InChI=1S/C16H24O/c1-10(2)13-7-14(11(3)4)16(9-17)15(8-13)12(5)6/h7-12H,1-6H3","pKaH1",-5.2,25,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99","O6","Uncertain","S19",,,"benzaldehyde, 2,4,6-triisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","Room temp.","H2SO4" +"perrin3451","Cc1cc(C)c(C=O)c(C)c1","InChI=1S/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3","pKaH1",-4.7,25,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99","O6","Uncertain","S19",,,"benzaldehyde, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","Room temp.","H2SO4" +"perrin3452","NC(=O)c1ccccc1","InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)","pKaH1",-2.16,25,"In aq. H2SO4 solutions","O6","Uncertain","E9",,,"Benzamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3453","NC(=O)c1cccc(Br)c1","InChI=1S/C7H6BrNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)","pKaH1",-2.75,25,"In aq. H2SO4 solutions","O6","Uncertain","E9",,,"benzamide, m-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3454","NC(=O)c1ccc(Br)cc1","InChI=1S/C7H6BrNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)","pKaH1",-2.47,25,"In aq. H2SO4 solutions","O6","Uncertain","E9",,,"benzamide, p-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3455","NC(=O)c1cccc(Cl)c1","InChI=1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)","pKaH1",-2.59,25,"In aq. H2SO4 solutions","O6","Uncertain","E9",,,"benzamide, m-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"H2SO4" +"perrin3456","NC(=O)c1ccc(Cl)cc1","InChI=1S/C7H6ClNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)","pKaH1",-2.47,25,"In aq. H2SO4 solutions","O6","Uncertain","E9",,,"benzamide, p-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3457","CN(C)C(=O)c1ccccc1","InChI=1S/C9H11NO/c1-10(2)9(11)8-6-4-3-5-7-8/h3-7H,1-2H3","pKaH1",-1.62,25,"In aq. H2SO4 solutions","O6","Uncertain","E9",,,"benzamide, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3458","NC(=O)c1ccc(F)cc1","InChI=1S/C7H6FNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)","pKaH1",-2.24,25,"In aq. H2SO4 solutions","O6","Uncertain","E9",,,"benzamide, p-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3459","COc1cccc(C(N)=O)c1","InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)","pKaH1",-2.35,25,"In aq. H2SO4 solutions","O6","Uncertain","E9",,,"benzamide, m-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3460","COc1ccc(C(N)=O)cc1","InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)","pKaH1",-1.8,25,"In aq. H2SO4 solutions","O6","Uncertain","E9",,,"benzamide, p-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3461","CNC(=O)c1ccccc1","InChI=1S/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)","pKaH1",-2.13,25,"In aq. H2SO4 solutions","O6","Uncertain","E9",,,"benzamide, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3462","Cc1cccc(C(N)=O)c1","InChI=1S/C8H9NO/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H2,9,10)","pKaH1",-2.15,25,"In aq. H2SO4 solutions","O6","Uncertain","E9",,,"benzamide, m-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3463","Cc1ccc(C(N)=O)cc1","InChI=1S/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)","pKaH1",-2.01,25,"In aq. H2SO4 solutions","O6","Uncertain","E9",,,"benzamide, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3464","NC(=O)c1cccc([N+](=O)[O-])c1","InChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)","pKaH1",-3.07,25,"In aq. H2SO4 solutions","O6","Uncertain","E9",,,"benzamide, m-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3465","NC(=O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)","pKaH1",-3.23,25,"In aq. H2SO4 solutions","O6","Uncertain","E9",,,"benzamide, p-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3466","c1ccc2cc3c(ccc4ccccc43)cc2c1","InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H","pKaH1",-7.5,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Benzanthracene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3467","O=C1c2ccccc2-c2cccc3cccc1c23","InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H","pKaH1",-3.2,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Benzanthrone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3468","CCCCOc1ccccc1","InChI=1S/C10H14O/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3","pKaH1",-6.99,0,"In aq. H2SO4 solutions","O6","Uncertain","A75",,,"benzene, n-butoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3469","CCC(C)Oc1ccccc1","InChI=1S/C10H14O/c1-3-9(2)11-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3","pKaH1",-5.36,0,"In aq. H2SO4 solutions","O6","Uncertain","A75",,,"benzene, s-butoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin3470","CCOc1ccccc1","InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3","pKaH1",-6.44,0,"In aq. H2SO4 solutions","O6","Uncertain","A75",,,"benzene, ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3471","Cc1c(C)c(C)c(C)c(C)c1C","InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3","pKaH1",-5,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"benzene, hexamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3472","CC(C)COc1ccccc1","InChI=1S/C10H14O/c1-9(2)8-11-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3","pKaH1",-6.69,0,"In aq. H2SO4 solutions","O6","Uncertain","A75",,,"benzene, isobutoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3473","CC(C)Oc1ccccc1","InChI=1S/C9H12O/c1-8(2)10-9-6-4-3-5-7-9/h3-8H,1-2H3","pKaH1",-5.8,0,"In aq. H2SO4 solutions","O6","Uncertain","A75",,,"benzene, isopropoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3474","COc1ccccc1","InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3","pKaH1",-6.54,0,"In aq. H2SO4 solutions","O6","Uncertain","A75",,,"benzene, methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3475","CCCCCOc1ccccc1","InChI=1S/C11H16O/c1-2-3-7-10-12-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3","pKaH1",-7.4,0,"In aq. H2SO4 solutions","O6","Uncertain","A75",,,"benzene, pentyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3476","CCCOc1ccccc1","InChI=1S/C9H12O/c1-2-8-10-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3","pKaH1",-6.4,0,"In aq. H2SO4 solutions","O6","Uncertain","A75",,,"benzene, n-propoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3477","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKaH1",-7.26,22,"Sulphuric acid solutions, formation of mono-cation","O6","Uncertain","F20",,,"Benzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+5","Sulphuric acid" +"perrin3477","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKaH1",-7.18,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S76",,,"Benzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3477","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKaH1",-7.26,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"Benzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3478","O=C(O)c1ccccc1Br","InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)","pKaH1",-7.75,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S76",,,"benzoic acid, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3479","O=C(O)c1cccc(Br)c1","InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)","pKaH1",-7.65,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"benzoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3480","CC(C)(C)c1ccccc1C(=O)O","InChI=1S/C11H14O2/c1-11(2,3)9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3,(H,12,13)","pKaH1",-7.66,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S76",,,"benzoic acid, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3481","CC(C)(C)c1ccc(C(=O)O)cc1","InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)","pKaH1",-6.9,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"benzoic acid, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3482","O=C(O)c1ccccc1C(=O)O","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","pKaH1",-5.95,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S76",,,"benzoic acid, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3483","O=C(O)c1cccc(C(=O)O)c1","InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)","pKaH1",-7.1,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S76",,,"benzoic acid, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3484","O=C(O)c1ccc(C(=O)O)cc1","InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)","pKaH1",-7.51,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S76",,,"benzoic acid, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3485","O=C(O)c1ccccc1Cl","InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)","pKaH1",-7.68,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S76",,,"benzoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3486","O=C(O)c1cccc(Cl)c1","InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)","pKaH1",-7.73,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"benzoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3487","O=C(O)c1ccc(Cl)cc1","InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)","pKaH1",-7.48,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"benzoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3488","CCOc1ccccc1C(=O)O","InChI=1S/C9H10O3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)","pKaH1",-6.1,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S76",,,"benzoic acid, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3489","CCOc1cccc(C(=O)O)c1","InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)","pKaH1",-7.56,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"benzoic acid, 3-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3490","CCOc1ccc(C(=O)O)cc1","InChI=1S/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)","pKaH1",-6.61,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"benzoic acid, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3491","CCc1ccccc1C(=O)O","InChI=1S/C9H10O2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3,(H,10,11)","pKaH1",-7.15,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S76",,,"benzoic acid, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3492","CCc1ccc(C(=O)O)cc1","InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)","pKaH1",-6.92,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"benzoic acid, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"H2SO4" +"perrin3493","O=C(O)c1ccccc1F","InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)","pKaH1",-7.6,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S76",,,"benzoic acid, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3494","O=C(O)c1cccc(F)c1","InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)","pKaH1",-7.62,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3495","O=C(O)c1ccc(F)cc1","InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)","pKaH1",-7.3,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3496","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKaH1",-6.78,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S76",,,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3497","O=C(O)c1cccc(O)c1","InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)","pKaH1",-7.47,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3498","O=C(O)c1ccc(O)cc1","InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)","pKaH1",-6.67,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3499","O=C(O)c1ccccc1I","InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)","pKaH1",-7.78,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S76",,,"benzoic acid, 2-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3500","O=C(O)c1cccc(I)c1","InChI=1S/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)","pKaH1",-7.64,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"benzoic acid, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3501","O=C(O)c1ccc(I)cc1","InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)","pKaH1",-7.5,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"benzoic acid, 4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3502","CC(C)c1ccccc1C(=O)O","InChI=1S/C10H12O2/c1-7(2)8-5-3-4-6-9(8)10(11)12/h3-7H,1-2H3,(H,11,12)","pKaH1",-7.23,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S76",,,"benzoic acid, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3503","COc1ccccc1C(=O)O","InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)","pKaH1",-6.1,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S76",,,"benzoic acid, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3504","COc1cccc(C(=O)O)c1","InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)","pKaH1",-7.45,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3505","COc1ccc(C(=O)O)cc1","InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)","pKaH1",-6.68,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3506","Cc1ccccc1C(=O)O","InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)","pKaH1",-7.13,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S76",,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3506","Cc1ccccc1C(=O)O","InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)","pKaH1",-7.4,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3507","Cc1cccc(C(=O)O)c1","InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)","pKaH1",-7.19,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"benzoic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3508","Cc1ccc(C(=O)O)cc1","InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)","pKaH1",-6.92,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3509","O=C(O)c1ccccc1[N+](=O)[O-]","InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)","pKaH1",-7.03,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S76",,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3510","O=C(O)c1cccc([N+](=O)[O-])c1","InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)","pKaH1",-7.97,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3511","O=C(O)c1ccc(-c2ccccc2)cc1","InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)","pKaH1",-6.9,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"benzoic acid, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3512","Cc1cc(C)c(C(=O)O)c(C)c1","InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)","pKaH1",-7.4,25,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99","O6","Uncertain","S17",,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","room_temp.","H2SO4" +"perrin3512","Cc1cc(C)c(C(=O)O)c(C)c1","InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)","pKaH1",-7.5,60,"Similar values were obtained for 4-ethyl-2,6-dimethyl- and 4-isopropyl-2,6-dimethyl- benzoic acids","O6","Uncertain","S17",,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3514","c1ccc2c(c1)cc1cccc3c4cccc5cccc(c54)c2c13","InChI=1S/C24H14/c1-2-10-18-16(6-1)14-17-9-5-12-20-19-11-3-7-15-8-4-13-21(22(15)19)24(18)23(17)20/h1-14H","pKaH1",-8.3,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Benzoperylene","['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH",,"H2SO4" +"perrin3515","O=c1cc2c3cccc4cc5ccccc5c(c5cccc(c1=O)c25)c43","InChI=1S/C24H12O2/c25-20-12-19-16-8-3-6-14-11-13-5-1-2-7-15(13)23(21(14)16)17-9-4-10-18(22(17)19)24(20)26/h1-12H","pKaH1",-6,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Benzoperylenequinone","['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH",,"H2SO4" +"perrin3516","O=C(c1ccccc1)c1ccccc1","InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H","pKaH1",-6,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Benzophenone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3517","c1ccc2c(c1)c1cccc3ccc4cccc2c4c31","InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H","pKaH1",-7.4,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Benzopyrene","['manual_inconsistent']",1,,"perrin",,"AH",,"H2SO4" +"perrin3518","O=C1C=C(O)C(=O)C=C1O","InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H","pKaH2",-9.5,25,"In aq. H2SO4 solutions","O6","Uncertain","S35",,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3518","O=C1C=C(O)C(=O)C=C1O","InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H","pKaH1",-7,25,"In aq. H2SO4 solutions","O6","Uncertain","S35",,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3518","O=C1C=C(O)C(=O)C=C1O","InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H","pKa1",2.73,25,"In aq. H2SO4 solutions","O5","Uncertain","S35",,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"H2SO4" +"perrin3518","O=C1C=C(O)C(=O)C=C1O","InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H","pKa2",5.18,25,"In aq. H2SO4 solutions","O5","Uncertain","S35",,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,"H2SO4" +"perrin3519","CC1(C)CCCOc2ccccc21","InChI=1S/C12H16O/c1-12(2)8-5-9-13-11-7-4-3-6-10(11)12/h3-4,6-7H,5,8-9H2,1-2H3","pKaH1",-1.94,0,"In aq. H2SO4 solutions","O6","Uncertain","A75",,,"1-Benzoxepin, 2,3,4,5-tetrahydro-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3520","Cc1cc(C)c(CO)c(C)c1","InChI=1S/C10H14O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5,11H,6H2,1-3H3","pKaH1",-17.38,26,"In H2SO4 + acetic acid solutions, using C0 acidity function","O6","Uncertain","D27",,,"benzyl, 2,4,6-trimethyl- alcohol-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH","26+1","H2SO4 + acetic acid" +"perrin3521","O=C(c1ccccc1)c1ccc(-c2ccccc2)cc1","InChI=1S/C19H14O/c20-19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14H","pKaH1",-6.31,25,,"O6","Uncertain","H19",,,"biphenyl, p-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+3", +"perrin3522","CC1(C)[C@@H]2CC[C@]1(C)[C@](O)(c1ccccc1)C2","InChI=1S/C16H22O/c1-14(2)13-9-10-15(14,3)16(17,11-13)12-7-5-4-6-8-12/h4-8,13,17H,9-11H2,1-3H3/t13-,15+,16-/m1/s1","pKaH1",-9.75,26,"In H2SO4 solutions (unstable), using C0 acidity function","O6","Uncertain","D27",,,"borneol, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","26+1","H2SO4" +"perrin3523","CC(C)(C)O","InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3","pKaH1",-3.8,25,"Rate of formation of N-t-butylacrylamide in aq. H2SO4 solutions","Kin","Uncertain","D26",,,"t-Butanol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3524","CCCC(=O)c1ccccc1","InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3","pKaH1",-6.33,25,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99","O6","Uncertain","Z7",,,"p-nitroaniline-Butyrophenone","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH","room_temp.","H2SO4" +"perrin3525","O=C1CCC1","InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2","pKaH1",-9.5,25,"In aq. H2SO4 solutions","O6","Uncertain","C2",,,"Cyclobutanone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3526","O=C1CCCCCC1","InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2","pKaH1",-6.6,25,"In aq. H2SO4 solutions","O6","Uncertain","C2",,,"Cycloheptanone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3527","O=C1CCCCC1","InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2","pKaH1",-6.8,25,"In aq. H2SO4 solutions","O6","Uncertain","C2",,,"Cyclohexanone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3528","O=C1CCCCCCC1","InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2","pKaH1",-6.2,25,"In aq. H2SO4 solutions","O6","Uncertain","C2",,,"Cyclooctanone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3529","O=C1CCCC1","InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2","pKaH1",-7.5,25,"In aq. H2SO4 solutions","O6","Uncertain","C2",,,"Cyclopentanone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3530","CC(=O)CC(C)(C)O","InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3","pKaH1",0.52,25,"I=1, from pH dependence of equilibrium with mesityl oxide",,"Uncertain","P53",,,"Diacetone alcohol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3532","c1ccc2c(c1)c1ccc3ccc4ccc5ccc6c7ccccc7c2c2c1c3c4c5c62","InChI=1S/C32H16/c1-3-7-22-20(5-1)24-15-13-18-11-9-17-10-12-19-14-16-25-21-6-2-4-8-23(21)29(22)32-30(24)27(18)26(17)28(19)31(25)32/h1-16H","pKaH1",-8.7,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Dibenzocoronene","['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH",,"H2SO4" +"perrin3533","c1ccc2c(c1)cc1ccc3cccc4c5ccccc5c2c1c34","InChI=1S/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H","pKaH1",-5,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Dibenzopyrene","['manual_inconsistent']",1,,"perrin",,"AH",,"H2SO4" +"perrin3533","c1ccc2c(c1)cc1ccc3cccc4c5ccccc5c2c1c34","InChI=1S/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H","pKaH2",-7.4,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Dibenzopyrene","['manual_inconsistent']",1,,"perrin",,"AH",,"H2SO4" +"perrin3535","CCCCOCCCC","InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3","pKaH1",-5.4,25,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A76",,,"di-n-butyl, ether-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH","room_temp.","H2SO4" +"perrin3536","CCOCC","InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","pKaH1",-3.59,25,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A74",,,"Diethyl ether","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","room_temp.","H2SO4" +"perrin3539","CC(C)OC(C)C","InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3","pKaH1",-4.3,25,"In aq. H2SO4 solutions","Solvent extraction ","Uncertain","A76",,,"Di-isopropyl ether","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH","room_temp.","H2SO4" +"perrin3539","CC(C)OC(C)C","InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3","pKaH1",-1.05,,"From plot of pk versus shift of OD vibrational band of CH3OD",,"Very uncertain","G37",,,"Di-isopropyl ether","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3540","Cc1cc(C)c(C(O)c2c(C)cc(C)cc2C)c(C)c1","InChI=1S/C19H24O/c1-11-7-13(3)17(14(4)8-11)19(20)18-15(5)9-12(2)10-16(18)6/h7-10,19-20H,1-6H3","pKaH1",-6.6,25,"In aq. H2SO4 solutions, Co acidity function","O6","Uncertain","D27",,,"Dimesitylcarbinol","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH","25+1","H2SO4" +"perrin3541","COC","InChI=1S/C2H6O/c1-3-2/h1-2H3","pKaH1",-3.83,25,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A74",,,"Dimethyl ether","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","room_temp.","H2SO4" +"perrin3542","O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1","InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H","pKaH1",-13.6,18,"H2SO4 solutions, pK of 4-toluyhnitracidium ion taken=-10.34","O6","Uncertain","B91",,,"2,4-Dinitrochlorobenzene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","18+2","H2SO4" +"perrin3543","Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3","pKaH1",-12.66,18,"H2SO4 solutions, pK of 4-toluyhnitracidium ion taken=-10.34","O6","Uncertain","B91",,,"2,4-Dinitrotoluene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","18+2","H2SO4" +"perrin3544","C1COCCO1","InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2","pKaH1",-2.92,25,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A74",,,"1,4-Dioxan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","room_temp.","H2SO4" +"perrin3544","C1COCCO1","InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2","pKaH1",-4.3,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03","O6","Uncertain","L15",,,"1,4-Dioxan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HClO4 and acetic acid" +"perrin3545","OC(c1ccccc1)c1ccccc1","InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H","pKaH1",-13.3,26,"In H2SO4 solutions, using C0 acidity function","O6","Uncertain","D27",,,"Diphenylcarbinol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","26+1","H2SO4" +"perrin3546","CC(C)(C)c1ccc(C(O)c2ccc(C(C)(C)C)cc2)cc1","InChI=1S/C21H28O/c1-20(2,3)17-11-7-15(8-12-17)19(22)16-9-13-18(14-10-16)21(4,5)6/h7-14,19,22H,1-6H3","pKaH1",-13.2,26,"In H2SO4 solutions, using C0 acidity function","O6","Uncertain","D27",,,"diphenylcarbinol, 4,4'-di-t-butyl-","['manual_no_smiles']",1,,"perrin",,"AH","26+1","H2SO4" +"perrin3547","OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1","InChI=1S/C13H10Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13,16H","pKaH1",-13.96,26,"In H2SO4 solutions, using C0 acidity function","O6","Uncertain","D27",,,"diphenylcarbinol, 4,4'-dichloro-","['manual_no_smiles']",1,,"perrin",,"AH","26+1","H2SO4" +"perrin3548","COc1ccc(C(O)c2ccc(OC)cc2)cc1","InChI=1S/C15H16O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10,15-16H,1-2H3","pKaH1",-5.71,26,"In H2SO4 solutions, using C0 acidity function","O6","Uncertain","D27",,,"diphenylcarbinol, 4,4'-dimethoxy-","['manual_no_smiles']",1,,"perrin",,"AH","26+1","H2SO4" +"perrin3549","Cc1ccccc1C(O)c1ccccc1C","InChI=1S/C15H16O/c1-11-7-3-5-9-13(11)15(16)14-10-6-4-8-12(14)2/h3-10,15-16H,1-2H3","pKaH1",-12.45,26,"In H2SO4 solutions, using C0 acidity function","O6","Uncertain","D27",,,"diphenylcarbinol, 2,2'-dimethyl-","['manual_no_smiles']",1,,"perrin",,"AH","26+1","H2SO4" +"perrin3550","Cc1ccc(C(O)c2ccc(C)cc2)cc1","InChI=1S/C15H16O/c1-11-3-7-13(8-4-11)15(16)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3","pKaH1",-10.4,26,"In H2SO4 solutions, using C0 acidity function","O6","Uncertain","D27",," For visually estimated pKs of some 4-monosubstituted-diphenylcarbinols, see ref. D28","diphenylcarbinol, 4,4'-dimethyl-","['manual_no_smiles']",1,,"perrin",,"AH","26+1","H2SO4" +"perrin3551","CCCOCCC","InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3","pKaH1",-4.4,25,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A76",,,"di-n-propyl, ether-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH","Room temp.","H2SO4" +"perrin3552","COCCOC","InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3","pKaH1",-2.97,25,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A76",,,"ethane, 1,2-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","Room temp.","H2SO4" +"perrin3553","CCCCOCC","InChI=1S/C6H14O/c1-3-5-6-7-4-2/h3-6H2,1-2H3","pKaH1",-4.12,25,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A76",,,"ethyl, n-butyl ether-","['manual_no_smiles']",1,,"perrin",,"AH","Room temp.","H2SO4" +"perrin3554","CCOC(C)(C)C","InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3","pKaH1",-2.84,25,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A76",,,"ethyl, t-butyl ether-","['manual_no_smiles']",1,,"perrin",,"AH","Room temp.","H2SO4" +"perrin3555","CCOC(C)=O","InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3","pKaH1",-5.1,,"From plot of pK versus shift of OD vibrational band of CH3OD",,"Very uncertain","G37",,,"Ethyl acetate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3556","CCOC(=O)c1ccccc1","InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3","pKaH1",-7.37,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","H47",,,"Ethyl benzoate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3557","O=c1cc(-c2ccccc2)oc2ccccc12","InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H","pKaH1",-1.3,"not_stated","In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99","O6","Uncertain","D16",,,"Flavone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3558","COc1ccc(-c2cc(=O)c3ccccc3o2)cc1","InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3","pKaH1",-0.9,"not_stated","In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99","O6","Uncertain","D16",,,"flavone, 4'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3559","COc1cc(C)c(-c2cc(=O)c3ccccc3o2)c(C)c1","InChI=1S/C18H16O3/c1-11-8-13(20-3)9-12(2)18(11)17-10-15(19)14-6-4-5-7-16(14)21-17/h4-10H,1-3H3","pKaH1",-1.8,"not_stated","In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99","O6","Uncertain","D16",,,"flavone, 4-methoxy-2',6'-dimethyl-","['manual_no_smiles']",1,,"perrin",,"AH",,"H2SO4" +"perrin3560","Cc1cc(C)c(-c2oc3ccccc3c(=O)c2C)c(C)c1","InChI=1S/C19H18O2/c1-11-9-12(2)17(13(3)10-11)19-14(4)18(20)15-7-5-6-8-16(15)21-19/h5-10H,1-4H3","pKaH1",-2.57,"not_stated","In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99","O6","Uncertain","D16",,,"flavone, 3,2',4',6'-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3561","Cc1cc(C)c(-c2cc(=O)c3ccccc3o2)c(C)c1","InChI=1S/C18H16O2/c1-11-8-12(2)18(13(3)9-11)17-10-15(19)14-6-4-5-7-16(14)20-17/h4-10H,1-3H3","pKaH1",-2.17,"not_stated","In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99","O6","Uncertain","D16",,,"flavone, 2',4',6'-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3561a","Oc1ccc(-c2ccc3ccc(O)cc3[o+]2)cc1.[O-][Cl+3]([O-])([O-])[O-]","InChI=1S/C15H10O3.ClHO4/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14;2-1(3,4)5/h1-9H,(H-,16,17);(H,2,3,4,5)","pKaH1",4.34,19,"C=0.01, concentration constants, rapid titration, in 10% ethanol, neutral form changes on standing","E3d","Uncertain","K65a",,,"flavylium, perchlorate, 4',7-dihydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,"10% ethanol" +"perrin3561a","Oc1ccc(-c2ccc3ccc(O)cc3[o+]2)cc1.[O-][Cl+3]([O-])([O-])[O-]","InChI=1S/C15H10O3.ClHO4/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14;2-1(3,4)5/h1-9H,(H-,16,17);(H,2,3,4,5)","pKa1",7.49,19,"C=0.01, concentration constants, rapid titration, in 10% ethanol, neutral form changes on standing","E3d","Uncertain","K65a",,,"flavylium, perchlorate, 4',7-dihydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",,"10% ethanol" +"perrin3562","OC1c2ccccc2-c2ccccc21","InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H","pKaH1",-14,26,"In H2SO4 solutions, Co acidity function","O6","Uncertain","D27",,,"fluorene, 9-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","26+1","H2SO4" +"perrin3563","CC1(O)c2ccccc2-c2ccccc21","InChI=1S/C14H12O/c1-14(15)12-8-4-2-6-10(12)11-7-3-5-9-13(11)14/h2-9,15H,1H3","pKaH1",-16.6,26,"In H2SO4 + acetic acid solutions, using, acidity functions","O6","Uncertain","D27",,,"fluorene, 9-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","26+1","H2SO4 + acetic acid" +"perrin3564","C=O","InChI=1S/CH2O/c1-2/h1H2","pKaH1",-5.7,23.4,"Estimated from pK2 and isoelectric pH","E3bh","Very uncertain","W1",,,"Formaldehyde","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3564","C=O","InChI=1S/CH2O/c1-2/h1H2","pKa1",12.2,23.4,"Estimated from pK2 and isoelectric pH","E3bh","Uncertain","W1",,,"Formaldehyde","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3565","NC(=O)c1ccco1","InChI=1S/C5H5NO2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7)","pKaH1",-2.61,25,"In aq. H2SO4 solutions","O6","Uncertain","E9",,,"2-Furamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3566","C1CCOC1","InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2","pKaH1",-2.08,25,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A74",,,"furan, tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","room_temp.","H2SO4" +"perrin3567a","C[C@@H]1O[C@@H](CC1)C","InChI=1S/C6H12O/c1-5-3-4-6(2)7-5/h5-6H,3-4H2,1-2H3/t5-,6+","pKaH1",-2.44,25,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A77",,,"furan, tetrahydro-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","room_temp.","H2SO4" +"perrin3567b","C[C@@H]1O[C@H](CC1)C","InChI=1S/C6H12O/c1-5-3-4-6(2)7-5/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1","pKaH1",-2.65,25,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A77",,,"furan, tetrahydro-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","room_temp.","H2SO4" +"perrin3568","CC1CCCO1","InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3","pKaH1",-2.65,25,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A77",,,"furan, tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","room_temp.","H2SO4" +"perrin3569","O=Cc1ccco1","InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H","pKaH1",-6.5,,"From plot of pK versus shift of OD vibrational band of CH3OD",,"Very uncertain","G37",,,"Furfural","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3570","O=C(O)c1ccco1","InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)","pKaH1",-7.3,25,"In aq. H2SO4 solutions","O6","Uncertain","E9",,,"2-Furoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3572","C1CCCOCC1","InChI=1S/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2","pKaH1",-2.02,25,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A77",,,"Hexamethylene oxide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH","room_temp.","H2SO4" +"perrin3573","CC(C)C(=O)c1ccccc1","InChI=1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H3","pKaH1",-6.84,25,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99","O6","Uncertain","Z7",,,"Isobutyrophenone","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH","room_temp.","H2SO4" +"perrin3575","CC(C)O","InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3","pKaH1",-4.1,,"Rate of oxidation by chromium (vi) oxide in aq. H2SO4 solutions","Kin","Uncertain","R26",,,"Isopropanol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3575","CC(C)O","InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3","pKaH1",-3.2,25,"In aq. H2SO4 solutions, taking of 2,4-dichloro-6-nitroaniline=-3.22 +This value is doubtful: see discussion in ref. A76","O6","Uncertain","B18",,,"Isopropanol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3576","CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O","InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3","pKaH1",-3.45,"not_stated","aq. H2SO4 solutions","O6","Uncertain","E28",,,"β-Lapachone","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin3577","CC(=O)C=C(C)C","InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3","pKaH1",0.25,25,"I=0.2 (HClO4)","Distribution","Uncertain","P52",,,"Mesityl oxide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HClO4" +"perrin3579","CCCCOC","InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3","pKaH1",-3.5,25,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A76",,,"Methyl n-butyl ether","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","room_temp.","H2SO4" +"perrin3580","COC(C)(C)C","InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3","pKaH1",-2.89,25,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A76",,,"Methyl t-butyl ether","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","room_temp.","H2SO4" +"perrin3581","CC(=O)C(C)(C)C","InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3","pKaH1",-7.1,25,"In aq. H2SO4 solutions","O6","Uncertain","C2",,,"Methyl t-butyl ketone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3582","C=C1c2ccccc2C(=O)c2ccccc21","InChI=1S/C15H10O/c1-10-11-6-2-4-8-13(11)15(16)14-9-5-3-7-12(10)14/h2-9H,1H2","pKaH1",-3.4,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Methyleneanthrone","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin3583","CCOC","InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3","pKaH1",-3.82,25,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A76",,,"Methyl ethyl ether","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","room_temp.","H2SO4" +"perrin3584","CCC(C)=O","InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3","pKaH1",-7.2,25,"In aq. H2SO4 solutions","O6","Uncertain","C2",,,"Methyl ethyl ketone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3585","COC(C)C","InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3","pKaH1",-3.47,25,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A76",,,"Methyl isopropyl ether","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","room_temp.","H2SO4" +"perrin3586","CC(=O)C(C)C","InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3","pKaH1",-7.1,25,"In aq. H2SO4 solutions","O6","Uncertain","C2",,,"Methyl isopropyl ketone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3587","CCCOC","InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3","pKaH1",-3.79,25,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A76",,,"Methyl n-propyl ether","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","room_temp.","H2SO4" +"perrin3588","O=C1c2ccccc2C(=O)c2cc3ccccc3cc21","InChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-10-12-6-2-1-5-11(12)9-15(16)17/h1-10H","pKaH1",-8.4,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Naphthacenequinone","['manual_inconsistent']",1,,"perrin",,"AH",,"H2SO4" +"perrin3589","c1ccc(Cc2ccc3ccccc3c2)cc1","InChI=1S/C17H14/c1-2-6-14(7-3-1)12-15-10-11-16-8-4-5-9-17(16)13-15/h1-11,13H,12H2","pKaH1",-6.03,25,"In H2SO4, pK of 4-nitroaniline=0.99","O6","Uncertain","H19",,,"naphthalene, β-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+3","H2SO4" +"perrin3591","O=C(O)c1cccc2ccccc12","InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)","pKaH1",-7.1,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S76",,,"α-Naphthoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3592","O=C(O)c1ccc2ccccc2c1","InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)","pKaH1",-7.08,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","S79",,,"β-Naphthoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3593","O=C1C=CC(=O)c2ccccc21","InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H","pKaH1",-7.5,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"p-Naphthoquinone","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"H2SO4" +"perrin3594","CC(=O)c1ccc2ccccc2c1","InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3","pKaH1",-5.71,25,"In aq. H2SO4 solutions","O6","Uncertain","S78",,,"β-Naphthyl methyl ketone","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3595","O=[N+]([O-])c1ccccc1","InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H","pKaH1",-11.26,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34","O6","Uncertain","B91",,,"Nitrobenzene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","18+2","H2SO4" +"perrin3595","O=[N+]([O-])c1ccccc1","InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H","pKaH1",-11,,"No details","Cryoscopy","Uncertain","G11",,,"Nitrobenzene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3595","O=[N+]([O-])c1ccccc1","InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H","pKaH1",-10.4,,"From plot of pK versus shift of OD vibrational band of CH3OD",,"Very uncertain","G37",,,"Nitrobenzene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3596","CC(C)(C)c1ccc([N+](=O)[O-])cc1","InChI=1S/C10H13NO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h4-7H,1-3H3","pKaH1",-10.2,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34","O6","Uncertain","B91",,,"Nitrobenzene, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","18+2","H2SO4" +"perrin3597","O=[N+]([O-])c1cccc(Cl)c1","InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H","pKaH1",-12.15,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34","O6","Uncertain","B91",,,"Nitrobenzene, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","18+2","H2SO4" +"perrin3598","O=[N+]([O-])c1ccc(Cl)cc1","InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H","pKaH1",-11.56,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34","O6","Uncertain","B91",,,"Nitrobenzene, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","18+2","H2SO4" +"perrin3599","O=[N+]([O-])c1cccc(F)c1","InChI=1S/C6H4FNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H","pKaH1",-12.15,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34","O6","Uncertain","B91",,,"Nitrobenzene, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3600","O=[N+]([O-])c1ccc(F)cc1","InChI=1S/C6H4FNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H","pKaH1",-11.5,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34","O6","Uncertain","B91",,,"Nitrobenzene, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","18+2","H2SO4" +"perrin3601","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKaH1",-9.18,"not_stated","In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99","O6","Uncertain","G25",,,"p-Nitrophenol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3602","Cc1cccc([N+](=O)[O-])c1","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","pKaH1",-10.84,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34","O6","Uncertain","B91",,,"3-Nitrotoluene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","18+2","H2SO4" +"perrin3603","Cc1ccc([N+](=O)[O-])cc1","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","pKaH1",-10.34,18,"H2SO4 solutions","O6","Uncertain","B91",,,"4-Nitrotoluene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","18+2","H2SO4" +"perrin3605","c1cc2cccc3c4cccc5cccc(c(c1)c23)c54","InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H","pKaH1",-5.2,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Perylene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3606","O=c1ccc2c3ccc(=O)c4cccc(c5cccc1c52)c43","InChI=1S/C20H10O2/c21-17-9-7-13-14-8-10-18(22)16-6-2-4-12(20(14)16)11-3-1-5-15(17)19(11)13/h1-10H","pKaH1",-5.5,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"3,10-Perylenequinone-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,"H2SO4" +"perrin3607","O=C1C(=O)c2ccccc2-c2ccccc21","InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H","pKaH1",-7.1,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Phenanthraquinone","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"H2SO4" +"perrin3608","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKaH1",-7.04,0,"In aq. H2SO4 solutions","O6","Uncertain","A75",,,"Phenol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3608","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKaH1",-6.64,0,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A76",,,"Phenol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3609","O=C(O)Cc1ccccc1","InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKaH1",-7.59,22,"Sulphuric acid solutions, formation of mono-cation","O6","Uncertain","F20",,,"Phenylacetic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+5","Sulphuric acid" +"perrin3611","O=C1NCc2ccccc21","InChI=1S/C8H7NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-4H,5H2,(H,9,10)","pKaH1",-2.1,25,"In aq. H2SO4 solutions","O6","Uncertain","E9",,,"Phthalimidine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",,"H2SO4" +"perrin3613","CCC(=O)c1ccccc1","InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3","pKaH1",-6.4,25,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99","O6","Uncertain","Z7",,,"Propiophenone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","room_temp.","H2SO4" +"perrin3614","C1CCOCC1","InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2","pKaH1",-2.79,25,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A74",,,"pyran, tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","room_temp.","H2SO4" +"perrin3615","c1ccc2c(c1)cc1ccc3cc4c5ccccc5cc5ccc6cc2c1c3c6c54","InChI=1S/C30H16/c1-3-7-23-17(5-1)13-19-9-11-22-16-26-24-8-4-2-6-18(24)14-20-10-12-21-15-25(23)27(19)29(22)30(21)28(20)26/h1-16H","pKaH1",-7.5,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Pyranthrene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3616","c1cc2ccc3cccc4ccc(c1)c2c34","InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H","pKaH1",-8.2,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Pyrene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3617","O=c1ccocc1","InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H","pKaH1",0.1,25,"Esterification of phenylacetic acid in ethanol","Kin","Uncertain","J11",,,"4-Pyrone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",," ethanol" +"perrin3618","Cc1cc(=O)cc(C)o1","InChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3","pKaH1",0.49,25,"No details",,"Uncertain","H12",,,"4-Pyrone, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3618","Cc1cc(=O)cc(C)o1","InChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3","pKaH1",0.44,25,"Esterification of phenylacetic acid in ethanol","Kin","Uncertain","J11",,,"4-Pyrone, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin3619","O=c1cc(-c2ccccc2)oc(-c2ccccc2)c1","InChI=1S/C17H12O2/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-12H","pKaH1",-0.26,25,"Esterification of phenylacetic acid in ethanol","Kin","Uncertain","J11",,,"4-Pyrone, 2,6-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin3620","Cc1cc(=O)cc(-c2ccccc2)o1","InChI=1S/C12H10O2/c1-9-7-11(13)8-12(14-9)10-5-3-2-4-6-10/h2-8H,1H3","pKaH1",0.26,25,"Esterification of phenylacetic acid in ethanol","Kin","Uncertain","J11",,,"4-Pyrone, 2-methyl-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",," ethanol" +"perrin3621","c1ccc2cc3cc4ccccc4cc3cc2c1","InChI=1S/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H","pKaH1",-6.6,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Tetracene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3622","C1CCSC1","InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2","pKaH1",-5.1,25,"In aq. H2SO4 solutions","O6","Uncertain","A78",,,"thiophene, tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3622","C1CCSC1","InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2","pKaH1",-4.52,25,"In aq. H2SO4 solutions","Solvent extraction","Uncertain","A78",,,"thiophene, tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"H2SO4" +"perrin3623","OC(c1ccccc1)(c1ccccc1)c1ccccc1","InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H","pKaH1",-6.63,26,"C=10-5 to 10-8, in H2SO4 solutions, using C0 acidity function","O6","Uncertain","D27",,,"Triphenylcarbinol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","26+1","H2SO4" +"perrin3624","COc1ccc(C(O)(c2ccccc2)c2ccc(OC)cc2)cc1","InChI=1S/C21H20O3/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15,22H,1-2H3","pKaH1",-1.24,26,"C=10-5 to 10-8, in H2SO4 solutions, using C0 acidity function","O6","Uncertain","D27",,,"triphenylcarbinol, 4,4'-dimethoxy-","['manual_no_smiles']",1,,"perrin",,"AH","26+1","H2SO4" +"perrin3625","O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","InChI=1S/C19H14N2O5/c22-19(14-4-2-1-3-5-14,15-6-10-17(11-7-15)20(23)24)16-8-12-18(13-9-16)21(25)26/h1-13,22H","pKaH1",-12.9,26,"C~10-5, in H2SO4 solutions, using C0 acidity function","O6","Uncertain","D27",,,"triphenylcarbinol, 4,4-dinitro-","['manual_no_smiles']",1,,"perrin",,"AH","26+1","H2SO4" +"perrin3626","COc1ccc(C(O)(c2ccc(OC)cc2OC)c2c(OC)cc(OC)cc2OC)c(OC)c1","InChI=1S/C26H30O8/c1-28-16-8-10-19(21(12-16)31-4)26(27,20-11-9-17(29-2)13-22(20)32-5)25-23(33-6)14-18(30-3)15-24(25)34-7/h8-15,27H,1-7H3","pKaH1",5.85,15,,"O3","Uncertain","K50",,,"triphenylcarbinol, 2,4,6,2',4',2"",4""-heptamethoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3627","COc1ccc(C(O)(c2ccc(OC)cc2OC)c2ccc(OC)cc2OC)c(OC)c1","InChI=1S/C25H28O7/c1-27-16-7-10-19(22(13-16)30-4)25(26,20-11-8-17(28-2)14-23(20)31-5)21-12-9-18(29-3)15-24(21)32-6/h7-15,26H,1-6H3","pKaH1",3.29,15,,"O3","Uncertain","K50",,,"triphenylcarbinol, 2,4,2',4',2"",4""-hexamethoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3627","COc1ccc(C(O)(c2ccc(OC)cc2OC)c2ccc(OC)cc2OC)c(OC)c1","InChI=1S/C25H28O7/c1-27-16-7-10-19(22(13-16)30-4)25(26,20-11-8-17(28-2)14-23(20)31-5)21-12-9-18(29-3)15-24(21)32-6/h7-15,26H,1-6H3","pKaH1",3.9,100,,"O3","Uncertain","K50",,,"triphenylcarbinol, 2,4,2',4',2"",4""-hexamethoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3628","COc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C20H18O2/c1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,21H,1H3","pKaH1",-3.4,26,"C=10-5 to 10-8, in H2SO4 solutions, using C0 acidity function","O6","Uncertain","D27",,,"triphenylcarbinol, 4-methoxy-","['manual_no_smiles']",1,,"perrin",,"AH","26+1","H2SO4" +"perrin3629","Cc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C20H18O/c1-16-12-14-19(15-13-16)20(21,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,1H3","pKaH1",-5.24,26,"C=10-5 to 10-8, in H2SO4 solutions, using C0 acidity function","O6","Uncertain","D27",,,"triphenylcarbinol, 4-methyl-","['manual_no_smiles']",1,,"perrin",,"AH","26+1","H2SO4" +"perrin3630","O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C19H15NO3/c21-19(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-18(14-12-17)20(22)23/h1-14,21H","pKaH1",-9.15,26,"C=10-5, in H2SO4 solutions, using C0 acidity function","O6","Uncertain","D27",,,"triphenylcarbinol, 4-nitro-","['manual_no_smiles']",1,,"perrin",,"AH","26+1","H2SO4" +"perrin3631","COc1ccc(C(O)(c2ccccc2OC)c2ccc(OC)cc2OC)c(OC)c1","InChI=1S/C24H26O6/c1-26-16-10-12-19(22(14-16)29-4)24(25,18-8-6-7-9-21(18)28-3)20-13-11-17(27-2)15-23(20)30-5/h6-15,25H,1-5H3","pKaH1",1.82,15,,"O3","Uncertain","K50",,,"triphenylcarbinol, 2,4,2',4',2""-pentamethoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3631","COc1ccc(C(O)(c2ccccc2OC)c2ccc(OC)cc2OC)c(OC)c1","InChI=1S/C24H26O6/c1-26-16-10-12-19(22(14-16)29-4)24(25,18-8-6-7-9-21(18)28-3)20-13-11-17(27-2)15-23(20)30-5/h6-15,25H,1-5H3","pKaH1",2.49,100,,"O3","Uncertain","K50",,,"triphenylcarbinol, 2,4,2',4',2""-pentamethoxy-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3632","CC(C)(C)c1ccc(C(O)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1","InChI=1S/C31H40O/c1-28(2,3)22-10-16-25(17-11-22)31(32,26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9/h10-21,32H,1-9H3","pKaH1",-6.5,25,"In aq. H2SO4 solutions, C0 acidity function","O6","Uncertain","D27",,,"triphenylcarbinol, 4,4',4""-tri-t-butyl-","['manual_no_smiles']",1,,"perrin",,"AH","25+1","H2SO4" +"perrin3633","OC(c1cccc(Cl)c1)(c1cccc(Cl)c1)c1cccc(Cl)c1","InChI=1S/C19H13Cl3O/c20-16-7-1-4-13(10-16)19(23,14-5-2-8-17(21)11-14)15-6-3-9-18(22)12-15/h1-12,23H","pKaH1",-11.03,26,"C=10-5, in H2SO4 solutions, using C0 acidity function","O6","Uncertain","D27",,,"triphenylcarbinol, 3,3',3""-trichloro-","['manual_no_smiles']",1,,"perrin",,"AH","26+1","H2SO4" +"perrin3634","OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1","InChI=1S/C19H13Cl3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H","pKaH1",-7.74,26,"C=10-7 to 10-7, in H2SO4 solutions, using C0 acidity function","O6","Uncertain","D27",,,"triphenylcarbinol, 4,4',4""-trichloro-","['manual_no_smiles']",1,,"perrin",,"AH","26+1","H2SO4" +"perrin3635","CC(C)c1ccc(C(O)(c2ccc(C(C)C)cc2)c2ccc(C(C)C)cc2)cc1","InChI=1S/C28H34O/c1-19(2)22-7-13-25(14-8-22)28(29,26-15-9-23(10-16-26)20(3)4)27-17-11-24(12-18-27)21(5)6/h7-21,29H,1-6H3","pKaH1",-6.54,26,"C=10-5 to 10-6, in H2SO4 solutions, using C0 acidity function","O6","Uncertain","D27",,,"triphenylcarbinol, 4,4',4""-triisopropyl-","['manual_no_smiles']",1,,"perrin",,"AH","26+1","H2SO4" +"perrin3636","COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1","InChI=1S/C22H22O4/c1-24-19-10-4-16(5-11-19)22(23,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15,23H,1-3H3","pKaH1",0.82,26,"In H2SO4 solutions, using C0 acidity function","O6","Uncertain","D27",,,"triphenylcarbinol, 4,4',4""-trimethoxy-","['manual_no_smiles']",1,,"perrin",,"AH","26+1","H2SO4" +"perrin3637","Cc1ccccc1C(O)(c1ccccc1C)c1ccccc1C","InChI=1S/C22H22O/c1-16-10-4-7-13-19(16)22(23,20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3/h4-15,23H,1-3H3","pKaH1",-3.4,26,"C~10-7, in H2SO4 solutions, using C0 acidity function","O6","Uncertain","D27",,,"triphenylcarbinol, 2,2',2""-trimethyl-","['manual_no_smiles']",1,,"perrin",,"AH","26+1","H2SO4" +"perrin3638","Cc1cccc(C(O)(c2cccc(C)c2)c2cccc(C)c2)c1","InChI=1S/C22H22O/c1-16-7-4-10-19(13-16)22(23,20-11-5-8-17(2)14-20)21-12-6-9-18(3)15-21/h4-15,23H,1-3H3","pKaH1",-6.35,26,"C=10-5 to 10-8, in H2SO4 solutions, using C0 acidity function","O6","Uncertain","D27",,,"triphenylcarbinol, 3,3',3""-trimethyl-","['manual_no_smiles']",1,,"perrin",,"AH","26+1","H2SO4" +"perrin3639","Cc1ccc(C(O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1","InChI=1S/C22H22O/c1-16-4-10-19(11-5-16)22(23,20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h4-15,23H,1-3H3","pKaH1",-3.56,26,"C=10-7 to 10-8, in H2SO4 solutions, using C0 acidity function","O6","Uncertain","D27",,,"triphenylcarbinol, 4,4',4""-trimethyl-","['manual_no_smiles']",1,,"perrin",,"AH","26+1","H2SO4" +"perrin3640","O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","InChI=1S/C19H13N3O7/c23-19(13-1-7-16(8-2-13)20(24)25,14-3-9-17(10-4-14)21(26)27)15-5-11-18(12-6-15)22(28)29/h1-12,23H","pKaH1",-16.27,26,"C=10-5 to 10-6, in H2SO4 solutions, using C0 acidity function","O6","Uncertain","D27",,,"triphenylcarbinol, 4,4',4""-trinitro-","['manual_no_smiles']",1,,"perrin",,"AH","26+1","H2SO4" +"perrin3641","CC(C)(C)c1ccc(C(Cl)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C23H23Cl/c1-22(2,3)18-14-16-21(17-15-18)23(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17H,1-3H3","pKaH1",-6.1,25,"In aq. H2SO4 solutions, C0 acidity function","O6","Uncertain","D27",,,"triphenylchloromethane, 4-t-butyl-","['manual_no_smiles']",1,,"perrin",,"AH","25+1","H2SO4" +"perrin3642","CC(C)(C)c1ccc(C(Cl)(c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1","InChI=1S/C27H31Cl/c1-25(2,3)20-12-16-23(17-13-20)27(28,22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6/h7-19H,1-6H3","pKaH1",-6.6,25,"In aq. H2SO4 solutions, C0 acidity function","O6","Uncertain","D27",,,"triphenylchloromethanc, 4,4'-di-t-butyl-","['manual_no_smiles']",1,,"perrin",,"AH","25+1","H2SO4" +"perrin3643","c1ccc2c(c1)cc1ccc3c4ccc5cc6ccccc6c6ccc(c7ccc2c1c37)c4c56","InChI=1S/C34H18/c1-3-7-23-19(5-1)17-21-9-11-27-28-12-10-22-18-20-6-2-4-8-24(20)26-14-16-30(34(28)32(22)26)29-15-13-25(23)31(21)33(27)29/h1-18H","pKaH1",-7.4,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Violanthrene A","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"AH",,"H2SO4" +"perrin3644","c1ccc2c(c1)cc1ccc3c4ccc5cccc6c7ccccc7c(c7ccc2c1c37)c4c56","InChI=1S/C34H18/c1-2-8-22-20(6-1)18-21-13-15-27-28-14-12-19-7-5-11-24-23-9-3-4-10-25(23)33(34(28)30(19)24)29-17-16-26(22)31(21)32(27)29/h1-18H","pKaH1",-5.1,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Violanthrene B","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"AH",,"H2SO4" +"perrin3644","c1ccc2c(c1)cc1ccc3c4ccc5cccc6c7ccccc7c(c7ccc2c1c37)c4c56","InChI=1S/C34H18/c1-2-8-22-20(6-1)18-21-13-15-27-28-14-12-19-7-5-11-24-23-9-3-4-10-25(23)33(34(28)30(19)24)29-17-16-26(22)31(21)32(27)29/h1-18H","pKaH2",-6.8,,"In aq. H2SO4 solutions","O6","Uncertain","H22",,,"Violanthrene B","['pubchem_name1', 'pubchem_nickname']",2,,"perrin",,"AH",,"H2SO4" +"perrin3645","CNc1ccc2cc3ccc(NC)cc3[o+]c2c1.[Cl-]","InChI=1S/C15H15N2O.ClH/c1-16-12-5-3-10-7-11-4-6-13(17-2)9-15(11)18-14(10)8-12;/h3-9,16-17H,1-2H3;1H/q+1;/p-1","pKaH1",3.1,25,"C=0.001 to 0.003, as hydrochloride","E3bg","Uncertain","R6",,,"Acridine Red","['chemaxon_name1', 'cirpy_name1']",2,,"perrin",,"AH","25+1", +"perrin3646","Cc1cc([N+](=O)[O-])ccc1NN=C(N)c1ccccc1","InChI=1S/C14H14N4O2/c1-10-9-12(18(19)20)7-8-13(10)16-17-14(15)11-5-3-2-4-6-11/h2-9,16H,1H3,(H2,15,17)","pKaH1",7.01,21,,"O3","Uncertain","S3",,,"(α-Aminobenzylidene)-2-methyl-4-nitrophenylhydrazine","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","21+1", +"perrin3646","Cc1cc([N+](=O)[O-])ccc1NN=C(N)c1ccccc1","InChI=1S/C14H14N4O2/c1-10-9-12(18(19)20)7-8-13(10)16-17-14(15)11-5-3-2-4-6-11/h2-9,16H,1H3,(H2,15,17)","pKa1",10.4,21,,"O3","Uncertain","S3",,,"(α-Aminobenzylidene)-2-methyl-4-nitrophenylhydrazine","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","21+1", +"perrin3647","NC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1","InChI=1S/C13H12N4O2/c14-13(10-4-2-1-3-5-10)16-15-11-6-8-12(9-7-11)17(18)19/h1-9,15H,(H2,14,16)","pKaH1",6.79,21,,"O3","Uncertain","S3",,,"(α-Aminobenzylidene)-4-nitrophenylhydrazine","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","21+1", +"perrin3647","NC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1","InChI=1S/C13H12N4O2/c14-13(10-4-2-1-3-5-10)16-15-11-6-8-12(9-7-11)17(18)19/h1-9,15H,(H2,14,16)","pKa1",10.4,21,,"O3","Uncertain","S3",,,"(α-Aminobenzylidene)-4-nitrophenylhydrazine","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A","21+1", +"perrin3651","CN(C)c1ccc([NH2+]c2ccc(N(C)C)cc2)cc1.[Cl-]","InChI=1S/C16H21N3.ClH/c1-18(2)15-9-5-13(6-10-15)17-14-7-11-16(12-8-14)19(3)4;/h5-12,17H,1-4H3;1H","pKaH1",-2.5,20,"In aq. H2SO4 solutions","O6","Uncertain","S24",,,"Bindschedler's Green","['manual_inconsistent']",1,,"perrin",,"AH",,"H2SO4" +"perrin3652","Cc1cc(N=Nc2ccc(C)c(N=Nc3cc(C)c(N)cc3N)c2)c(N)cc1N","InChI=1S/C21H24N8/c1-11-4-5-14(26-28-20-6-12(2)15(22)9-17(20)24)8-19(11)27-29-21-7-13(3)16(23)10-18(21)25/h4-10H,22-25H2,1-3H3","pKaH1",5,25,"C=0.001 to 0.003, as hydrochloride","E3bg","Uncertain","R6",,,"Bismark Brown Y","['manual_inconsistent']",1,,"perrin",,"AH","25+1", +"perrin3653","CCN(CC)c1ccc2nc3cc(C)c(N)cc3[o+]c2c1.CCN(CC)c1ccc2nc3cc(C)c(N)cc3[o+]c2c1.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]","InChI=1S/2C17H20N3O.4ClH.Zn/c2*1-4-20(5-2)12-6-7-14-16(9-12)21-17-10-13(18)11(3)8-15(17)19-14;;;;;/h2*6-10H,4-5,18H2,1-3H3;4*1H;/q2*+1;;;;;+2/p-4","pKaH1",3.2,25,"C=0.001 to 0.003, as hydrochloride","E3bg","Uncertain","R6",,,"Brilliant Cresyl Blue","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3655","Cl.Nc1ccc(N=Nc2ccccc2)c(N)c1","InChI=1S/C12H12N4.ClH/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10;/h1-8H,13-14H2;1H","pKaH1",5.3,25,"C=0.001 to 0.003, as hydrochloride","E3bg","Uncertain","R6",,,"Chrysoidin Y","['manual_inconsistent']",1,,"perrin",,"AH","25+1", +"perrin3656","Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21","InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3","pKaH1",1.65,20,"From review of literature values",,,"K52",,,"m-Cresol Purple","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH","20+10", +"perrin3657","CC(C)CCN1C=C/C(=C\c2cc[n+](CCC(C)C)c3ccccc23)c2ccccc21.[I-]","InChI=1S/C29H35N2.HI/c1-22(2)13-17-30-19-15-24(26-9-5-7-11-28(26)30)21-25-16-20-31(18-14-23(3)4)29-12-8-6-10-27(25)29;/h5-12,15-16,19-23H,13-14,17-18H2,1-4H3;1H/q+1;/p-1","pKaH1",8.62,25,"Visual matching","O5","Uncertain","S6",,,"Cyanine","['manual_inconsistent']",1,,"perrin",,"AH","Room", +"perrin3665","CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-]","InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1","pKaH1",3.8,25,"C=0.001 to 0.003, as hydrochloride","E3bh","Uncertain","R6",,,"Methylene Blue","['manual_inconsistent']",1,,"perrin",,"AH","25+1", +"perrin3666","CN(C)c1ccc2nc3ccc(N(C)C)c([N+](=O)[O-])c3[s+]c2c1.[Cl-]","InChI=1S/C16H17N4O2S.ClH/c1-18(2)10-5-6-11-14(9-10)23-16-12(17-11)7-8-13(19(3)4)15(16)20(21)22;/h5-9H,1-4H3;1H/q+1;/p-1","pKaH1",3.2,25,"C=0.001 to 0.003, as hydrochloride","E3bg","Uncertain","R6",,,"Methylene Green","['manual_inconsistent']",1,,"perrin",,"AH","25+1", +"perrin3668","CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]","InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1/b16-15+;","pKaH1",3.52,18,"In dilute HCl solutions","O1","Approximate","S45",,,"Methyl Orange","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH","18+0.5","HCl" +"perrin3668","CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]","InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1/b16-15+;","pKaH1",3.41,20,"I=0.1, “mixed” constant","O5","Approximate","S2",,,"Methyl Orange","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH","20+1", +"perrin3668","CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]","InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1/b16-15+;","pKaH1",3.7,15,"I=0.1, “mixed” constant","O2","Uncertain","K45",,,"Methyl Orange","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3668","CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]","InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1/b16-15+;","pKaH1",3.46,20,"From review of literature values",,,"K52",,,"Methyl Orange","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3669","CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1","InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+","pKaH1",2.3,,"No details",,"Uncertain","K54",," The pKs of the para-methyl isomer are also given. +Other measurements: K52 (literature review), S51, T8","Methyl Red","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3669","CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1","InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+","pKa1",5,,"No details",,"Uncertain","K54",," The pKs of the para-methyl isomer are also given. +Other measurements: K52 (literature review), S51, T8","Methyl Red","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3669","CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1","InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+","pKaH1",2.4,25,"In HCl, KCl buffers","Solubility versus pH","Uncertain","R1",," The pKs of the para-methyl isomer are also given. +Other measurements: K52 (literature review), S51, T8","Methyl Red","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3669","CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1","InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+","pKaH1",2.3,25,"In HCl, KCl buffers","Solvent extraction","Uncertain","R1",," The pKs of the para-methyl isomer are also given. +Other measurements: K52 (literature review), S51, T8","Methyl Red","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3669","CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1","InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+","pKa1",4.82,25,"In acetate buffers","O5, solubility","Approximate","R1",," The pKs of the para-methyl isomer are also given. +Other measurements: K52 (literature review), S51, T8","Methyl Red","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3669","CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1","InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+","pKaH1",2.58,16,"In acetate buffers","Solvent extraction","Uncertain","K46",," The pKs of the para-methyl isomer are also given. +Other measurements: K52 (literature review), S51, T8","Methyl Red","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH","16+1", +"perrin3669","CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1","InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+","pKa1",5.04,16,"In acetate buffers","Solvent extraction","Uncertain","K46",," The pKs of the para-methyl isomer are also given. +Other measurements: K52 (literature review), S51, T8","Methyl Red","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A","16+1", +"perrin3670","O=C1C=C/C(=C(/c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21","InChI=1S/C27H18O2/c28-25-16-14-23(19-10-4-6-12-21(19)25)27(18-8-2-1-3-9-18)24-15-17-26(29)22-13-7-5-11-20(22)24/h1-17,28H/b27-24+","pKaH1",-0.99,22,"In aq. HCl solutions","O6","Uncertain","H53",,,"p-Naphtholbenzein","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH","22+2","HCl" +"perrin3670","O=C1C=C/C(=C(/c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21","InChI=1S/C27H18O2/c28-25-16-14-23(19-10-4-6-12-21(19)25)27(18-8-2-1-3-9-18)24-15-17-26(29)22-13-7-5-11-20(22)24/h1-17,28H/b27-24+","pKaH1",-1.59,22,"In aq. H2SO4 solutions +Considered by these authors to be unsuitable as Hammett indicator","O6","Uncertain","H53",,,"p-Naphtholbenzein","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH","22+2","H2SO4" +"perrin3670","O=C1C=C/C(=C(/c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21","InChI=1S/C27H18O2/c28-25-16-14-23(19-10-4-6-12-21(19)25)27(18-8-2-1-3-9-18)24-15-17-26(29)22-13-7-5-11-20(22)24/h1-17,28H/b27-24+","pKaH1",0.41,"not_stated","From results in glacial acetic acid + HClO4","O6","Very uncertain","S54",,,"p-Naphtholbenzein","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH",,"HClO4" +"perrin3671","Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N.Cl","InChI=1S/C15H16N4.ClH/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H","pKaH1",6.5,25,"C=0.001 to 0.003, as hydrochloride","E3bg","Uncertain","R6",,,"Neutral Red","['manual_inconsistent']",1,,"perrin",,"AH","25+1", +"perrin3671","Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N.Cl","InChI=1S/C15H16N4.ClH/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H","pKaH1",6.85,15,"C=0.001 to 0.003, as hydrochloride","O2","Uncertain","K45",,,"Neutral Red","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3672","CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1.CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1.O=S(=O)([O-])[O-]","InChI=1S/2C20H20N3O.H2O4S/c2*1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;1-5(2,3)4/h2*5-12H,3-4,21H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2","pKaH1",2.4,25,"C=0.001 to 0.003, as sulphate","E3bg","Uncertain","R6",,,"Nile Blue A","['manual_inconsistent']",1,,"perrin",,"AH","25+1", +"perrin3674","O=C1C=CC(=Nc2ccc(O)cc2)C=C1","InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H","pKaH2",-5.3,20,,"O6","Uncertain","S23",,,"Phenolindophenol","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH",, +"perrin3674","O=C1C=CC(=Nc2ccc(O)cc2)C=C1","InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H","pKaH1",0.95,20,,"O6","Uncertain","S23",,,"Phenolindophenol","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH",, +"perrin3674","O=C1C=CC(=Nc2ccc(O)cc2)C=C1","InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H","pKa1",8.1,20,,"O6","Uncertain","S23",,,"Phenolindophenol","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"A",, +"perrin3675","O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21","InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H","pKaH1",-9,,"No details",,"Uncertain","S24",,,"Phenolsulphonephthalein","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3675","O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21","InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H","pKa1",1.5,,"No details",,"Uncertain","S24",,,"Phenolsulphonephthalein","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3675","O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21","InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H","pKa2",7.9,,"No details",,"Uncertain","S24",,,"Phenolsulphonephthalein","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"A",, +"perrin3680","CCN(CC)c1ccc2cc3ccc(N(CC)CC)cc3[o+]c2c1.[Cl-]","InChI=1S/C21H27N2O.ClH/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18;/h9-15H,5-8H2,1-4H3;1H/q+1;/p-1","pKaH1",7.7,25,"C=0.001 to 0.003, as hydrochloride","E3bg","Uncertain","R6",,,"Pyronine B","['manual_inconsistent']",1,,"perrin",,"AH","25+1", +"perrin3681","CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21.[I-]","InChI=1S/C21H23N2.HI/c1-4-23-20(16-12-18-7-5-6-8-21(18)23)15-11-17-9-13-19(14-10-17)22(2)3;/h5-16H,4H2,1-3H3;1H/q+1;/p-1","pKaH1",2.63,20,"From review of literature values",,,"K52",,,"Quinaldine Red","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3682","CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1.[Cl-]","InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H","pKaH1",3.2,25,"C=0.001 to 0.003, as hydrochloride","E3bg","Uncertain","R6",,,"Rhodamine B","['manual_inconsistent']",1,,"perrin",,"AH","25+1", +"perrin3683","Cc1cc2nc3cc(C)c(N)cc3[n+](-c3ccccc3)c2cc1N.[Cl-]","InChI=1S/C20H18N4.ClH/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17;/h3-11H,1-2H3,(H3,21,22);1H","pKaH1",6.4,25,"C=0.001 to 0.003, as hydrochloride","E3bg","Uncertain","R6",,,"Safranin O","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH","25+1", +"perrin3686","Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.[Cl-]","InChI=1S/C17H19N2S.ClH/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3;/h5-11H,1-4H3;1H/q+1;/p-1","pKaH1",2.7,25,"C=0.001 to 0.003, as hydrochloride","E3bg","Uncertain","R6",,,"Thioflavine T","['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"AH","25+1", +"perrin3687","Nc1ccc2nc3ccc(N)cc3[s+]c2c1.[Cl-]","InChI=1S/C12H10N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6H,13-14H2;1H/q+1;/p-1","pKaH1",6.9,25,"C=0.001 to 0.003, as hydrochloride","E3bg","Uncertain","R6",,,"Thionine","['manual_inconsistent']",1,,"perrin",,"AH","25+1", +"perrin3688","Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21","InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3","pKaH1",1.61,25,"From review of literature values","O5","Approximate","M27",,,"Thymol Blue","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3688","Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21","InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3","pKaH1",1.51,25,"I=0.1, ""mixed"" constant","O3","Approximate","S1",,,"Thymol Blue","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH","25+1", +"perrin3688","Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21","InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3","pKaH1",1.62,15,"I=0.1, ""mixed"" constant","O2","Uncertain","K45",,,"Thymol Blue","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3688","Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21","InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3","pKa1",8.96,15,"I=0.1, ""mixed"" constant","O2","Uncertain","K45",,,"Thymol Blue","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A",, +"perrin3688","Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21","InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3","pKa1",7.5,22.5,"From review of literature values",,,"K52",,,"Thymol Blue","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"A","22.5+7.5", +"perrin3689","Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N.[Cl-]","InChI=1S/C15H16N3S.ClH/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H/q+1;/p-1","pKaH1",7.5,25,"C=0.001 to 0.003, as hydrochloride","E3bg","Uncertain","R6",,,"Toluidine Blue O","['manual_inconsistent']",1,,"perrin",,"AH","25+1", +"perrin3690","O=S(=O)(O)c1ccc(N=Nc2ccc(Nc3ccccc3)cc2)cc1.[Na]","InChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14;/h1-13,19H,(H,22,23,24);","pKaH1",2,,"No details",,"Uncertain","K54",,,"Tropaeoline OO","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3692","N=C1CC(=O)C=CC1=O","InChI=1S/C6H5NO2/c7-5-3-4(8)1-2-6(5)9/h1-2,7H,3H2","pKaH1",3.9,25,"In 0.2M buffer solutions, concentration constant, from pH dependence of oxidn-redn potentials",,"Uncertain","F16",,,"1,4-Benzoquinone-imine","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3693","O=C1C=CC(=O)C(=NCc2ccccc2)C1","InChI=1S/C13H11NO2/c15-11-6-7-13(16)12(8-11)14-9-10-4-2-1-3-5-10/h1-7H,8-9H2","pKaH1",2.8,25,"In 0.2M buffer solutions, concentration constant, from pH dependence of oxidn-redn potentials",,"Uncertain","F16",,,"1,4-Benzoquinone-imine, N-benzyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3694","CN=C1CC(=O)C=CC1=O","InChI=1S/C7H7NO2/c1-8-6-4-5(9)2-3-7(6)10/h2-3H,4H2,1H3","pKaH1",3.9,25,"In 0.2M buffer solutions, concentration constant, from pH dependence of oxidn-redn potentials",,"Uncertain","F16",,,"1,4-Benzoquinone-imine, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3695","NC(=O)NC(N)=O","InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)","pKaH1",">4",25,"Estimated from results in glacial acetic acid","E3bg","Uncertain","R27",,,"Biuret","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+2", +"perrin3695","NC(=O)NC(N)=O","InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)","pKaH2",-0.88,25,"Estimated from results in glacial acetic acid","E3bg","Uncertain","R27",,,"Biuret","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+2", +"perrin3696","C[As](C)(=O)O","InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)","pKaH1",1.57,25,"I=0.03, rate of hydrolysis of ethylene acetal","Kin","Approximate","K20",,,"Cacodylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3696","C[As](C)(=O)O","InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)","pKa1",6.27,25,"Using p-dinitrophenol","O2","Approximate","K20",,,"Cacodylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3696","C[As](C)(=O)O","InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)","pKa1",6.27,25,"I=0.1 to 3","E2b, quin.","Approximate","K20",,,"Cacodylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3697","N#CN","InChI=1S/CH2N2/c2-1-3/h2H2","pKaH1",1.1,29,"C=0.05 to 0.1","E3c","Uncertain","S60",,,"Cyanamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3697","N#CN","InChI=1S/CH2N2/c2-1-3/h2H2","pKa1",10.27,25,"From hydrolysis of sodium salt +Values for pK2 at other temperatures are calculated using the reaction isochore","C1","Uncertain","K1",,,"Cyanamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",, +"perrin3697","N#CN","InChI=1S/CH2N2/c2-1-3/h2H2","pKaH1",-0.36,25,"Hydrolysis of methyl acetate","Kin","Uncertain","G59",,,"Cyanamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3698","CCN(C#N)CC","InChI=1S/C5H10N2/c1-3-7(4-2)5-6/h3-4H2,1-2H3","pKaH1",1.2,29,"C=0.05 to 0.1","E3c","Uncertain","S60",,,"cyanamide, diethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3699","N=C(N)N=C(N)N","InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)","pKaH1",11.49,32,"C=0.01, as hydrochloride, “mixed” constants","E3bg","Approximate","B9",,,"Diguanide","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3699","N=C(N)N=C(N)N","InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)","pKaH2",2.95,32,"C=0.01, as hydrochloride, “mixed” constants","E3bg","Approximate","B9",,,"Diguanide","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3699","N=C(N)N=C(N)N","InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)","pKaH1",11.51,32,"C=0.01, as hydrochloride, “mixed” constants","E3bg","Approximate","D4",,,"Diguanide","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3699","N=C(N)N=C(N)N","InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)","pKaH2",2.93,32,"C=0.01, as hydrochloride, “mixed” constants","E3bg","Approximate","D4",,,"Diguanide","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3699","N=C(N)N=C(N)N","InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)","pKaH1",12.8,22.5,"I not given","O6, O7","Uncertain","G1",,,"Diguanide","['manual_inconsistent']",1,,"perrin",,"AH","22.5+2.5", +"perrin3699","N=C(N)N=C(N)N","InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)","pKaH2",3.1,22.5,"I not given","O6, O7","Uncertain","G1",,,"Diguanide","['manual_inconsistent']",1,,"perrin",,"AH","22.5+2.5", +"perrin3699","N=C(N)N=C(N)N","InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)","pKaH2",2.86,25,"Estimated from results in glacial acetic acid","E3bg","Uncertain","R27",,,"Diguanide","['manual_inconsistent']",1,,"perrin",,"AH","25+2", +"perrin3699","N=C(N)N=C(N)N","InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)","pKaH1",11.52,33,"C=0.01, as hydrochloride, “mixed” constants","E3b","Uncertain","D23",,,"Diguanide","['manual_inconsistent']",1,,"perrin",,"AH","33?", +"perrin3699","N=C(N)N=C(N)N","InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)","pKaH2",2.94,33,"C=0.01, as hydrochloride, “mixed” constants","E3b","Uncertain","D23",,,"Diguanide","['manual_inconsistent']",1,,"perrin",,"AH","33?", +"perrin3699","N=C(N)N=C(N)N","InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)","pKaH1",13.25,20,"I=0.1(KCl), no other details","E, g","Uncertain","S26",,,"Diguanide","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3699","N=C(N)N=C(N)N","InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)","pKaH2",3.07,20,"I=0.1(KCl), no other details","E, g","Uncertain","S26",,,"Diguanide","['manual_inconsistent']",1,,"perrin",,"AH",, +"perrin3700","CC(C)NC(=N)NC(=N)Nc1ccc(Br)cc1","InChI=1S/C11H16BrN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)","pKaH1",11.4,22.5,"I not given","O5, O6","Uncertain","G1",,,"diguanide, N^1-(4-bromophenyl)-N^5-isopropyl-","['manual_no_smiles']",1,,"perrin",,"AH","22.5+2.5", +"perrin3700","CC(C)NC(=N)NC(=N)Nc1ccc(Br)cc1","InChI=1S/C11H16BrN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)","pKaH2",2.2,22.5,"I not given","O5, O6","Uncertain","G1",,,"diguanide, N^1-(4-bromophenyl)-N^5-isopropyl-","['manual_no_smiles']",1,,"perrin",,"AH","22.5+2.5", +"perrin3701","N=C(N)NC(=N)Nc1ccc(Cl)cc1","InChI=1S/C8H10ClN5/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)","pKaH1",10.4,22.5,"I not given","O5, O6","Uncertain","G1",,,"diguanide, N^1-(4-chlorophenyl)-","['manual_no_smiles']",1,,"perrin",,"AH","22.5+2.5", +"perrin3701","N=C(N)NC(=N)Nc1ccc(Cl)cc1","InChI=1S/C8H10ClN5/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)","pKaH2",2.2,22.5,"I not given","O5, O6","Uncertain","G1",,,"diguanide, N^1-(4-chlorophenyl)-","['manual_no_smiles']",1,,"perrin",,"AH","22.5+2.5", +"perrin3702","CC(C)NC(=N)NC(N)=Nc1ccc(Cl)cc1","InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)","pKaH1",10.4,22.5,"I not given","O5, O6","Uncertain","G1",,,"diguanide, N^2-(4-chlorophenyl)-N-isopropyl-","['manual_no_smiles']",1,,"perrin",,"AH","22.5+2.5", +"perrin3702","CC(C)NC(=N)NC(N)=Nc1ccc(Cl)cc1","InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)","pKaH2",2.3,22.5,"I not given","O5, O6","Uncertain","G1",,,"diguanide, N^2-(4-chlorophenyl)-N-isopropyl-","['manual_no_smiles']",1,,"perrin",,"AH","22.5+2.5", +"perrin3703","CC(C)NC(=N)NC(=N)N(C)c1ccc(Cl)cc1","InChI=1S/C12H18ClN5/c1-8(2)16-11(14)17-12(15)18(3)10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H4,14,15,16,17)","pKaH1",12.8,22.5,"I not given","O6, O7","Uncertain","G1",,,"diguanide, N^1-(4-chlorophenyl)-N^5-isopropyl-N^1-methyl-","['manual_no_smiles']",1,,"perrin",,"AH","22.5+2.5", +"perrin3703","CC(C)NC(=N)NC(=N)N(C)c1ccc(Cl)cc1","InChI=1S/C12H18ClN5/c1-8(2)16-11(14)17-12(15)18(3)10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H4,14,15,16,17)","pKaH2",2.4,22.5,"I not given","O6, O7","Uncertain","G1",,,"diguanide, N^1-(4-chlorophenyl)-N^5-isopropyl-N^1-methyl-","['manual_no_smiles']",1,,"perrin",,"AH","22.5+2.5", +"perrin3704","CN=C(NC(=N)NC(C)C)Nc1ccc(Cl)cc1","InChI=1S/C12H18ClN5/c1-8(2)16-11(14)18-12(15-3)17-10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H4,14,15,16,17,18)","pKaH1",11.8,22.5,"I not given","O6, O7","Uncertain","G1",,,"diguanide, N^1-(4-chlorophenyl)-N^5-isopropyl-N^2-methyl-","['manual_no_smiles']",1,,"perrin",,"AH","22.5+2.5", +"perrin3704","CN=C(NC(=N)NC(C)C)Nc1ccc(Cl)cc1","InChI=1S/C12H18ClN5/c1-8(2)16-11(14)18-12(15-3)17-10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H4,14,15,16,17,18)","pKaH2",2.3,22.5,"I not given","O6, O7","Uncertain","G1",,,"diguanide, N^1-(4-chlorophenyl)-N^5-isopropyl-N^2-methyl-","['manual_no_smiles']",1,,"perrin",,"AH","22.5+2.5", +"perrin3705","CN=C(NC(=N)Nc1ccc(Cl)cc1)NC(C)C","InChI=1S/C12H18ClN5/c1-8(2)16-12(15-3)18-11(14)17-10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H4,14,15,16,17,18)","pKaH1",12.2,22.5,"I not given","O6, O7","Uncertain","G1",,,"diguanide, N^1-(4-chlorophenyl)-N^5-isopropyl-N^4-methyl-","['manual_no_smiles']",1,,"perrin",,"AH","22.5+2.5", +"perrin3705","CN=C(NC(=N)Nc1ccc(Cl)cc1)NC(C)C","InChI=1S/C12H18ClN5/c1-8(2)16-12(15-3)18-11(14)17-10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H4,14,15,16,17,18)","pKaH2",2,22.5,"I not given","O6, O7","Uncertain","G1",,,"diguanide, N^1-(4-chlorophenyl)-N^5-isopropyl-N^4-methyl-","['manual_no_smiles']",1,,"perrin",,"AH","22.5+2.5", +"perrin3711","CC(C)NC(=N)NC(=N)Nc1ccc(I)cc1","InChI=1S/C11H16IN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)","pKaH1",11,22.5,"I not given","O6, O7","Uncertain","G1",,,"diguanide, N^1-(4-iodophenyl)-N^5-isopropyl-","['manual_no_smiles']",1,,"perrin",,"AH","22.5+2.5", +"perrin3711","CC(C)NC(=N)NC(=N)Nc1ccc(I)cc1","InChI=1S/C11H16IN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)","pKaH2",2.2,22.5,"I not given","O6, O7","Uncertain","G1",,,"diguanide, N^1-(4-iodophenyl)-N^5-isopropyl-","['manual_no_smiles']",1,,"perrin",,"AH","22.5+2.5", +"perrin3712","CC(C)NC(=N)NC(=N)Nc1ccccc1","InChI=1S/C11H17N5/c1-8(2)14-10(12)16-11(13)15-9-6-4-3-5-7-9/h3-8H,1-2H3,(H5,12,13,14,15,16)","pKaH1",11.5,22.5,"I not given","O6, O7","Uncertain","G1",,,"diguanide, N^1-isopropyl-N^5-phenyl-","['manual_no_smiles']",1,,"perrin",,"AH","22.5+2.5", +"perrin3712","CC(C)NC(=N)NC(=N)Nc1ccccc1","InChI=1S/C11H17N5/c1-8(2)14-10(12)16-11(13)15-9-6-4-3-5-7-9/h3-8H,1-2H3,(H5,12,13,14,15,16)","pKaH2",1.9,22.5,"I not given","O6, O7","Uncertain","G1",,,"diguanide, N^1-isopropyl-N^5-phenyl-","['manual_no_smiles']",1,,"perrin",,"AH","22.5+2.5", +"perrin3720","N=C(N)N","InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)","pKaH1",13.59,24.2,"I=2","E3ah","Uncertain","H16",,,"Guanidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3720","N=C(N)N","InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)","pKaH1",13.6,25,"C=1, as sulphate","E3bg","Uncertain","A69",,,"Guanidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3726","CN(C)C(=N)N","InChI=1S/C3H9N3/c1-6(2)3(4)5/h1-2H3,(H3,4,5)","pKaH1",13.4,25,"C=1, as sulphate","E3bg","Uncertain","A69",,,"guanidine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3726","CN(C)C(=N)N","InChI=1S/C3H9N3/c1-6(2)3(4)5/h1-2H3,(H3,4,5)","pKaH1",14,25,"C=0.03","E3bg","Very uncertain","D15",,,"guanidine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","25+2", +"perrin3728","CN(C)C(=N)N[N+](=O)[O-]","InChI=1S/C3H8N4O2/c1-6(2)3(4)5-7(8)9/h1-2H3,(H2,4,5)","pKaH1",-1.3,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","B83",,,"guanidine, N,N-dimethyl-N'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,"H2SO4" +"perrin3735","CN=C(N(C)C)N(C)C","InChI=1S/C6H15N3/c1-7-6(8(2)3)9(4)5/h1-5H3","pKaH1",13.8,25,"C=1, as hydriodide","E3bg","Uncertain","A69",,,"guanidine, pentamethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3736","N=C(N)Nc1ccccc1","InChI=1S/C7H9N3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H4,8,9,10)","pKaH1",10.77,25,"C=0.03","E3bg","Uncertain","D15",,,"guanidine, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH","25+2", +"perrin3736","N=C(N)Nc1ccccc1","InChI=1S/C7H9N3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H4,8,9,10)","pKaH1",10.8,"not_stated","Insufficient details","O5, E","Uncertain","H51",,,"guanidine, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3737","CN(C)C(=N)N(C)C","InChI=1S/C5H13N3/c1-7(2)5(6)8(3)4/h6H,1-4H3","pKaH1",13.6,25,"C=1, as hydriodide","E3bg","Uncertain","A69",,,"guanidine, N,N,N',N'-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3738","CN=C(NC)N(C)C","InChI=1S/C5H13N3/c1-6-5(7-2)8(3)4/h1-4H3,(H,6,7)","pKaH1",13.9,25,"C=1, as hydriodide","E3bg","Uncertain","A69",,,"guanidine, N,N,N',N""-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3740","CN=C(NC)NC","InChI=1S/C4H11N3/c1-5-4(6-2)7-3/h1-3H3,(H2,5,6,7)","pKaH1",13.9,25,"C=1, as sulphate","E3bg","Uncertain","A69",,,"guanidine, N,N',N""-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3740","CN=C(NC)NC","InChI=1S/C4H11N3/c1-5-4(6-2)7-3/h1-3H3,(H2,5,6,7)","pKaH1",14,25,"C=0.03","E3bg","Very uncertain","D15",,,"guanidine, N,N',N""-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3742","CC(=O)N(N=C(C)C)C1CCN(C)CC1","InChI=1S/C11H21N3O/c1-9(2)12-14(10(3)15)11-5-7-13(4)8-6-11/h11H,5-8H2,1-4H3","pKaH1",8.6,20,"C=0.01","E3bg","Approximate","E3",,,"hydrazine, 1-acetyl-2-isopropylidene-1-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3743","CC(=O)N(N)C1CCN(C)CC1","InChI=1S/C8H17N3O/c1-7(12)11(9)8-3-5-10(2)6-4-8/h8H,3-6,9H2,1-2H3","pKaH1",8.7,20,"C=0.01","E3bg","Approximate","E3",,,"hydrazine, 1-acetyl-1-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3744","CC(=O)NNC1CCN(C)CC1","InChI=1S/C8H17N3O/c1-7(12)9-10-8-3-5-11(2)6-4-8/h8,10H,3-6H2,1-2H3,(H,9,12)","pKaH1",8.7,20,"C=0.01","E3bg","Approximate","E3",,,"hydrazine, 1-acetyl-2-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3745","CC(=O)NN=C1CCN(C)CC1","InChI=1S/C8H15N3O/c1-7(12)9-10-8-3-5-11(2)6-4-8/h3-6H2,1-2H3,(H,9,12)","pKaH1",7.45,20,"C=0.01","E3bg","Approximate","E3",,,"hydrazine, 1-acetyl-2-[N-methylpiperidylidene-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3746","CC(=O)NNc1ccccc1","InChI=1S/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)","pKaH1",1.3,25,"Predicted from measurements in glacial acetic acid",,"Uncertain","H9",,,"hydrazine, 1-acetyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3747","CCN(N)CC","InChI=1S/C4H12N2/c1-3-6(5)4-2/h3-5H2,1-2H3","pKaH1",7.71,30,"C=0.02 to 0.05, “mixed” constant","E3bg","Uncertain","H48",,,"hydrazine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3748","CCNNCC","InChI=1S/C4H12N2/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3","pKaH1",7.78,30,"C=0.02 to 0.05, as dihydrochloride, “mixed” constant","E3bg","Uncertain","H48",,,"hydrazine, N,N'-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3749","CN(C)N","InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3","pKaH1",7.21,30,"C=0.02 to 0.05, “mixed” constant","E3bg","Uncertain","H48",,,"hydrazine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3750","CNNC","InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3","pKaH1",7.52,30,"C=0.02 to 0.05, as dihydrochloride, “mixed” constant","E3bg","Uncertain","H48",,,"hydrazine, N,N'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3751","CCNN","InChI=1S/C2H8N2/c1-2-4-3/h4H,2-3H2,1H3","pKaH1",7.99,30,"C=0.02 to 0.05, as dihydrochloride, “mixed” constant","E3bg","Uncertain","H48",,,"hydrazine, ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3752","CC(C)=NNC1CCN(C)CC1","InChI=1S/C9H19N3/c1-8(2)10-11-9-4-6-12(3)7-5-9/h9,11H,4-7H2,1-3H3","pKaH1",8.9,20,"C=0.01","E3bg","Approximate","E3",,,"hydrazine, 1-isopropylidene-2-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3753","CC(C)NNC1CCN(C(C)C)CC1","InChI=1S/C11H25N3/c1-9(2)12-13-11-5-7-14(8-6-11)10(3)4/h9-13H,5-8H2,1-4H3","pKaH1",9.55,20,"C=0.01","E3bg","Approximate","E3",,,"hydrazine, 1-isopropyl-2-[N-isopropylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3753","CC(C)NNC1CCN(C(C)C)CC1","InChI=1S/C11H25N3/c1-9(2)12-13-11-5-7-14(8-6-11)10(3)4/h9-13H,5-8H2,1-4H3","pKaH2",6.3,20,"C=0.01","E3bg","Approximate","E3",,,"hydrazine, 1-isopropyl-2-[N-isopropylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3754","CC(C)NNC1CCN(C)CC1","InChI=1S/C9H21N3/c1-8(2)10-11-9-4-6-12(3)7-5-9/h8-11H,4-7H2,1-3H3","pKaH1",9.07,20,"C=0.01","E3bg","Approximate","E3",,,"hydrazine, 1-isopropyl-2-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3754","CC(C)NNC1CCN(C)CC1","InChI=1S/C9H21N3/c1-8(2)10-11-9-4-6-12(3)7-5-9/h8-11H,4-7H2,1-3H3","pKaH2",6.32,20,"C=0.01","E3bg","Approximate","E3",,,"hydrazine, 1-isopropyl-2-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3755","CC(C)N1CCC(NN)CC1","InChI=1S/C8H19N3/c1-7(2)11-5-3-8(10-9)4-6-11/h7-8,10H,3-6,9H2,1-2H3","pKaH1",9.65,20,"C=0.01","E3bg","Approximate","E3",,,"hydrazine, [N-isopropylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3755","CC(C)N1CCC(NN)CC1","InChI=1S/C8H19N3/c1-7(2)11-5-3-8(10-9)4-6-11/h7-8,10H,3-6,9H2,1-2H3","pKaH2",5.75,20,"C=0.01","E3bg","Approximate","E3",,,"hydrazine, [N-isopropylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3756","CNNC1CCN(C(C)C)CC1","InChI=1S/C9H21N3/c1-8(2)12-6-4-9(5-7-12)11-10-3/h8-11H,4-7H2,1-3H3","pKaH1",9.1,20,"C=0.01","E3bg","Uncertain","E3",,,"hydrazine, 1-[N-isopropylpiperidyl-(4')]-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3756","CNNC1CCN(C(C)C)CC1","InChI=1S/C9H21N3/c1-8(2)12-6-4-9(5-7-12)11-10-3/h8-11H,4-7H2,1-3H3","pKaH2",6.2,20,"C=0.01","E3bg","Uncertain","E3",,,"hydrazine, 1-[N-isopropylpiperidyl-(4')]-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3757","CNN","InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3","pKaH1",7.87,30,"C=0.02 to 0.05, ""mixed"" constant","E3bg","Uncertain","H48",,,"hydrazine, methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3758","CNNC1CCN(C)CC1","InChI=1S/C7H17N3/c1-8-9-7-3-5-10(2)6-4-7/h7-9H,3-6H2,1-2H3","pKaH1",8.7,20,"C=0.01","E3bg","Approximate","E3",,,"hydrazine, 1-methyl-2-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3758","CNNC1CCN(C)CC1","InChI=1S/C7H17N3/c1-8-9-7-3-5-10(2)6-4-7/h7-9H,3-6H2,1-2H3","pKaH2",5.95,20,"C=0.01","E3bg","Approximate","E3",,,"hydrazine, 1-methyl-2-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3759","CN1CCC(NN)CC1","InChI=1S/C6H15N3/c1-9-4-2-6(8-7)3-5-9/h6,8H,2-5,7H2,1H3","pKaH1",8.85,20,"C=0.01","E3bg","Approximate","E3",,,"hydrazine, [N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3759","CN1CCC(NN)CC1","InChI=1S/C6H15N3/c1-9-4-2-6(8-7)3-5-9/h6,8H,2-5,7H2,1H3","pKaH2",5.7,20,"C=0.01","E3bg","Approximate","E3",,,"hydrazine, [N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3760","CN1CCC(NNc2ccccc2)CC1","InChI=1S/C12H19N3/c1-15-9-7-12(8-10-15)14-13-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3","pKaH1",8.7,20,"C=0.01","E3bg","Approximate","E3",,,"hydrazine, 1-[N-methylpiperidyl-(4')]-2-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin",,"AH",, +"perrin3761","CN(C)N(C)C","InChI=1S/C4H12N2/c1-5(2)6(3)4/h1-4H3","pKb",7.7,"not_stated","No details","E3b","Uncertain","C39",,,"hydrazine, tetramethyl-","['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,"perrin",,"B",, +"perrin3762","CNN(C)C","InChI=1S/C3H10N2/c1-4-5(2)3/h4H,1-3H3","pKaH1",6.56,30,"C=0.02 to 0.05, ""mixed"" constant","E3bg","Uncertain","H48",,,"hydrazine, trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"AH",, +"perrin3762","CNN(C)C","InChI=1S/C3H10N2/c1-4-5(2)3/h4H,1-3H3","pKb",7.22,"not_stated","No details","E3b","Uncertain","C39",,,"hydrazine, trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,"perrin",,"B",, +"perrin3764","NC1=CC(=O)C(=O)c2ccccc21","InChI=1S/C10H7NO2/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5H,11H2","pKaH1",1.57,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constant","pH-dependence of oxidn-redn potentials","Uncertain","F17",,,"1,2-Naphthoquinone, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3766","CC(C)N1CC[Si](C)(C)O[Si](C)(C)C1","InChI=1S/C10H25NOSi2/c1-10(2)11-7-8-13(3,4)12-14(5,6)9-11/h10H,7-9H2,1-6H3","pKb","Room temp.","Few details",,"E3bg","Uncertain","N28",,,"1,4,2,6-Oxazadisilacyclohexane, 2,2,6,6-tetramethyl-4-isopropyl-","['manual_no_smiles']",1,,"perrin",,"B",, +"perrin3768","CP(C)C","InChI=1S/C3H9P/c1-4(2)3/h1-3H3","pKaH1",8.8,22,"C=0.2 to 1.8, as hydrochloride","E3bg","Uncertain","S46",,,"phosphine, trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH","22+1", +"perrin3769","NNC(N)=O","InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)","pKaH1",3.65,25,,,"Uncertain","H12",,,"Semicarbazide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3772","NC(N)=S","InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)","pKaH1",-1,25,"Hydrolysis of methyl acetate","Kin","Uncertain","W6",,,"Thiourea","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3773","C[SH]=C(N)N","InChI=1S/C2H7N2S/c1-5-2(3)4/h3-4H2,1H3","pKaH1",9.78,20,"C=0.025","E3bg","Approximate","A39",,,"thiourea, S-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3773","C[SH]=C(N)N","InChI=1S/C2H7N2S/c1-5-2(3)4/h3-4H2,1H3","pKaH1",9.81,25,"C=0.06","E3bg","Approximate","H57",,,"thiourea, S-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3774","C[SH]=C(N)Nc1ccccc1","InChI=1S/C8H11N2S/c1-11-8(9)10-7-5-3-2-4-6-7/h2-6,10H,9H2,1H3","pKaH1",7.11,20,"C=0.006","E3bg","Approximate","A39",,,"thiourea, S-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",, +"perrin3778","NC(N)=O","InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)","pKaH1",0.1,21,"C=0.1 to 0.5, I=0.1, concentration constant","E3b, quin.","Approximate","B45",,,"Urea","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3778","NC(N)=O","InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)","pKaH1",0.4,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03","O6","Uncertain","L15",,,"Urea","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HClO4 and acetic acid" +"perrin3778","NC(N)=O","InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)","pKaH1",0.12,25,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03","Kin","Uncertain","S85",,,"Urea","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,"HClO4 and acetic acid" +"perrin3778","NC(N)=O","InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)","pKaH1",0.18,25,"Hydrolysis of methyl acetate","Kin","Uncertain","G59",,,"Urea","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3779","C=CCOC(=N)N","InChI=1S/C4H8N2O/c1-2-3-7-4(5)6/h2H,1,3H2,(H3,5,6)","pKaH1",9.7,25,"κ=0.3","C1","Approximate","B24",,,"urea, O-allyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3780","CCCCOC(=N)N","InChI=1S/C5H12N2O/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H3,6,7)","pKaH1",10.15,25,"κ=0.3","C1","Approximate","B24",,,"urea, O-n-butyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3781","N=C(N)OC1CCCCC1","InChI=1S/C7H14N2O/c8-7(9)10-6-4-2-1-3-5-6/h6H,1-5H2,(H3,8,9)","pKaH1",10.19,25,"κ=0.3","C1","Approximate","B24",,,"urea, O-cyclohexyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3783","CC(C)COC(=N)N","InChI=1S/C5H12N2O/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3,(H3,6,7)","pKaH1",10.3,25,"κ=0.3","C1","Approximate","B24",,,"urea, O-isobutyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3784","CC(C)CCOC(=N)N","InChI=1S/C6H14N2O/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3,(H3,7,8)","pKaH1",10.11,25,"κ=0.3","C1","Approximate","B24",,,"urea, O-isopentyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3785","CNC(N)=O","InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)","pKaH1",0.9,25,"Predicted from measurements in glacial acetric acid",,"Uncertain","H9",,,"urea, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin3786","COC(=N)N","InChI=1S/C2H6N2O/c1-5-2(3)4/h1H3,(H3,3,4)","pKaH1",9.72,24,"I=0.01 to 0.03","E3bh","Approximate","Z2",," Other measurement: B134","urea, O-methyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3788","N=C(N)OCCc1ccccc1","InChI=1S/C9H12N2O/c10-9(11)12-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,10,11)","pKaH1",10.03,25,"κ=0.3","C1","Approximate","B24",,,"urea, O-phenethyl-","['manual_no_smiles']",1,,"perrin",,"AH",, +"perrin3789","NC(=O)Nc1ccccc1","InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)","pKaH1",-0.3,25,"Predicted from measurements in glacial acetic acid",,"Uncertain","H9",,,"urea, phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",, +"perrin_supp4001","CON","InChI=1S/CH5NO/c1-3-2/h2H2,1H3","pKaH1",4.62,23,"C=0.05M","E3bg","Uncertain","B62",,,"methane, O-aminohydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","23+2", +"perrin_supp4002","N#CCC(=O)NN","InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)","pKaH1",2.3,,,,,"Z8",,,"methane, C-cyano-C-hydrazinocarbonyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4002","N#CCC(=O)NN","InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)","pKa1",11.15,,,,,"Z8",,,"methane, C-cyano-C-hydrazinocarbonyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp4003","CCOP(=O)(CN(C)C)OCC","InChI=1S/C7H18NO3P/c1-5-10-12(9,11-6-2)7-8(3)4/h5-7H2,1-4H3","pKaH1",5.85,25,"C=0.0025M","E3bg","Approximate","A3",,,"methane, C-diethoxyphosphinyl-c-dimethylamino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4004","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKaH1",10.355,0,"(m) A_0 obtained from plot of A versus c^(1/2)","C1, R1d","Reliable","N23","Thermodynamic quantities are derived from the results",,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4004","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKaH1",9.801,25,"(m) A_0 obtained from plot of A versus c^(1/2)","C1, R1d","Reliable","N23","Thermodynamic quantities are derived from the results",,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4004","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKaH1",9.279,50,"(m) A_0 obtained from plot of A versus c^(1/2)","C1, R1d","Reliable","N23","Thermodynamic quantities are derived from the results",,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4004","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKaH1",10.561,50,"(m) pK of trimethylamine-d9","C1, R1d","Reliable","N23","Thermodynamic quantities are derived from the results",,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","50 (assumed)", +"perrin_supp4004","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKaH1",9.987,25,"(m) pK of trimethylamine-d9","C1, R1d","Reliable","N23","Thermodynamic quantities are derived from the results",,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4004","CN(C)C","InChI=1S/C3H9N/c1-4(2)3/h1-3H3","pKaH1",9.449,50,"(m) pK of trimethylamine-d9","C1, R1d","Reliable","N23","Thermodynamic quantities are derived from the results",,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4005","CC(=O)OCCN(C)C","InChI=1S/C6H13NO2/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3","pKaH1",8.35,25,"C=1.3x10-3M","E3ag","Approximate","T4",,,"ethane, 1-acetoxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4005","CC(=O)OCCN(C)C","InChI=1S/C6H13NO2/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3","pKaH1",8.35,"not stated","C=1.3x10-3M","E","Uncertain","G37",,,"ethane, 1-acetoxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4006","CC(=O)SCCN(C)C","InChI=1S/C6H13NOS/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3","pKaH1",8.27,25,"C=1-3x10-3 M","E3ag","Approximate","T4",,,"ethane, 1-acetylthio-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4007","CCN","InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3","pKaH1",10.79,20,"C=0.05M, I<0.04","E3bh","Approximate","A30",,,"ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4008","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH1",10.1,15,"I=0.14, ""mixed"" constants","E3bg","Approximate","B41",,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4008","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH2",9.25,15,"I=0.14, ""mixed"" constants","E3bg","Approximate","B41",,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4008","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH1",9.95,20,"I=0.14, ""mixed"" constants","E3bg","Approximate","B41",,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4008","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH2",9.15,20,"I=0.14, ""mixed"" constants","E3bg","Approximate","B41",,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4008","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH1",9.8,25,"I=0.14, ""mixed"" constants","E3bg","Approximate","B41",,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4008","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH2",9,25,"I=0.14, ""mixed"" constants","E3bg","Approximate","B41",,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4008","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH1",9.65,30,"I=0.14, ""mixed"" constants","E3bg","Approximate","B41",,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4008","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH2",8.9,30,"I=0.14, ""mixed"" constants","E3bg","Approximate","B41",,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4008","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH1",10,25,"I=0.3","E3bg","Approximate","B41",,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4008","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH2",9.15,25,"I=0.3","E3bg","Approximate","B41",,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4008","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH1",10.1,25,"I=0.5","E3bg","Approximate","B41",,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4008","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH2",9.25,25,"I=0.5","E3bg","Approximate","B41",,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4008","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH1",10.15,25,"I=0.8","E3bg","Approximate","B41",,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4008","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH2",9.3,25,"I=0.8","E3bg","Approximate","B41",,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4008","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH1",9.94,25,"I=0.1(KNO3). ""mixed"" constants","E3bg","Approximate","R20",,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4008","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH2",9.13,25,"I=0.1(KNO3). ""mixed"" constants","E3bg","Approximate","R20",,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4008","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH3",4.34,25,"I=0.1(KNO3). ""mixed"" constants","E3bg","Approximate","R20",,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4008","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH1",9.9,20,"C=0.001-0.01M, extrapolated to I=0","E3bg","Approximate","G4",,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4008","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH2",8.75,20,"C=0.001-0.01M, extrapolated to I=0","E3bg","Approximate","G4",,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4008","NCCNCCN","InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2","pKaH3",3.98,20,"C=0.001-0.01M, extrapolated to I=0","E3bg","Approximate","G4",,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4009","NCCCl","InChI=1S/C2H6ClN/c3-1-2-4/h1-2,4H2","pKb",5.44,21,,"E3bg","Approximate","R19",,,"ethane, 1-amino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp4010","N#CCCN","InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2","pKaH1",7.8,20,"C=0.1M","E3bg","Approximate","G18",,,"ethane, 1-amino-2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4011","NCC(Cl)Cl","InChI=1S/C2H5Cl2N/c3-2(4)1-5/h2H,1,5H2","pKaH1",7.25,21,,"E3bg","Approximate","R19",,,"ethane, 1-amino-2,2-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4012","CCN(CC)CCN","InChI=1S/C6H16N2/c1-3-8(4-2)6-5-7/h3-7H2,1-2H3","pKaH1",9.93,25,"I=0.008-0.8 (NaClO4 KCl) (for K2) +I=0.005-0.039 (for k1)","E3bg","Approximate","N15, N16",,,"ethane, 1-amino-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4012","CCN(CC)CCN","InChI=1S/C6H16N2/c1-3-8(4-2)6-5-7/h3-7H2,1-2H3","pKaH2",6.513,25,"I=0.008-0.8 (NaClO4 KCl) (for K2) +I=0.005-0.039 (for k1)","E3bg","Approximate","N15, N16",,,"ethane, 1-amino-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4013","NCC(F)F","InChI=1S/C2H5F2N/c3-2(4)1-5/h2H,1,5H2","pKaH1",7.09,25,"C=0.05M","E3bg","Approximate","L35",,,"ethane, 1-amino-2,2-difluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4014","NCCNCCNCCNCCN","InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2","pKaH1",9.68,25,"I=0.1 (KCl), ""mixed"" constants","E3bg","Approximate","P7",,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4014","NCCNCCNCCNCCN","InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2","pKaH2",9.1,25,"I=0.1 (KCl), ""mixed"" constants","E3bg","Approximate","P7",,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4014","NCCNCCNCCNCCN","InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2","pKaH3",8.08,25,"I=0.1 (KCl), ""mixed"" constants","E3bg","Approximate","P7",,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4014","NCCNCCNCCNCCN","InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2","pKaH4",4.72,25,"I=0.1 (KCl), ""mixed"" constants","E3bg","Approximate","P7",,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4014","NCCNCCNCCNCCN","InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2","pKaH5",2.98,25,"I=0.1 (KCl), ""mixed"" constants","E3bg","Approximate","P7",,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4015","NCCF","InChI=1S/C2H6FN/c3-1-2-4/h1-2,4H2","pKaH1",8.79,25,"C=0.05M","E3bg","Approximate","L35",,,"ethane, 1-amino-2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4016","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",10.1362,5,"(m), I=0.02 to 0.08","E1ch, R4","Reliable","D1","Thermodynamic quantities are derived from the results",,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4016","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.8062,15,"(m), I=0.02 to 0.08","E1ch, R4","Reliable","D1","Thermodynamic quantities are derived from the results",,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4016","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.4994,25,"(m), I=0.02 to 0.08","E1ch, R4","Reliable","D1","Thermodynamic quantities are derived from the results",,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4016","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.2117,35,"(m), I=0.02 to 0.08","E1ch, R4","Reliable","D1","Thermodynamic quantities are derived from the results",,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4016","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",8.9336,45,"(m), I=0.02 to 0.08","E1ch, R4","Reliable","D1","Thermodynamic quantities are derived from the results",,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4016","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.48,25,"(m), I=0.02 to 0.08","E3ag","Approximate","D17",,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4016","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.56,20,"C=0.05M, I<0.04","E3bh","Approximate","A30",,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4016","NCCO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","pKaH1",9.56,23,"C=0.01M, I=0.011","E3dg","Approximate","I3",,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4017","N=C(CCN)NO","InChI=1S/C3H9N3O/c4-2-1-3(5)6-7/h7H,1-2,4H2,(H2,5,6)","pKaH1",9.15,20,"C=0.1M","E3bg","Approximate","G18",,,"ethane, 1-amino-2-(N-hydroxyamidino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4017","N=C(CCN)NO","InChI=1S/C3H9N3O/c4-2-1-3(5)6-7/h7H,1-2,4H2,(H2,5,6)","pKaH2",3.75,20,"C=0.1M","E3bg","Approximate","G18",,,"ethane, 1-amino-2-(N-hydroxyamidino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4018","NCCNCCO","InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2","pKaH1",9.52,25,"I=0.1(KNO3); concentration constants","E3bg","Uncertain","G38",,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4018","NCCNCCO","InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2","pKaH2",6.49,25,"I=0.1(KNO3); concentration constants","E3bg","Uncertain","G38",,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4018","NCCNCCO","InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2","pKaH1",9.56,25,"I=0.03-2.0(NaClO4)","E3bg","Approximate","N18",,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4018","NCCNCCO","InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2","pKaH2",6.34,25,"I=0.03-2.0(NaClO4)","E3bg","Approximate","N18",,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4019","COCCN","InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3","pKaH1",9.4,25,"C=0.05M","E3bg","Approximate","L35",,,"ethane, 1-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4020","CNCCN","InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3","pKaH1",10.14,25,"I=0.5(KNO3), ""mixed"" constants","E3bg","Approximate","V1",,,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4020","CNCCN","InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3","pKaH2",7.26,25,"I=0.5(KNO3), ""mixed"" constants","E3bg","Approximate","V1",,,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4021","CC[Si](C)(C)CN","InChI=1S/C5H15NSi/c1-4-7(2,3)5-6/h4-6H2,1-3H3","pKaH1",10.73,25,,"E",,"P50",,,"ethane, (Si-aminomethyl-Si-dimethyl)silyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4022","C[Se]CCN","InChI=1S/C3H9NSe/c1-5-3-2-4/h2-4H2,1H3","pKaH1",9.53,22,"C=0.005M, I=0.1(NaClO4), ""mixed"" constants","E3bg","Approximate","T8",,,"ethane, 1-amino-2-methylseleno-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4023","NCC[SeH]","InChI=1S/C2H7NSe/c3-1-2-4/h4H,1-3H2","pKaH1",5.01,22,"C=0.005M, I=0.1(NaClO4), ""mixed"" constants","E3bg","Approximate","T8",,,"ethane, 1-amino-2-selenohydryl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4023","NCC[SeH]","InChI=1S/C2H7NSe/c3-1-2-4/h4H,1-3H2","pKa1",10.99,22,"C=0.005M, I=0.1(NaClO4), ""mixed"" constants","E3bg","Approximate","T8",,,"ethane, 1-amino-2-selenohydryl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp4024","NCC(Cl)(Cl)Cl","InChI=1S/C2H4Cl3N/c3-2(4,5)1-6/h1,6H2","pKb",8.74,20,,"E3bg","Approximate","R19",,,"ethane, 1-amino-2,2,2-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp4025","NCC(F)(F)F","InChI=1S/C2H4F3N/c3-2(4,5)1-6/h1,6H2","pKaH1",5.59,25,"C=0.05M","E3bg","Approximate","L35",,,"ethane, 1-amino-2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4025","NCC(F)(F)F","InChI=1S/C2H4F3N/c3-2(4,5)1-6/h1,6H2","pKb",8.4,25,"C=0.05M","E3bg","Approximate","R19",,,"ethane, 1-amino-2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp4026","NCCNCCNCCN","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2","pKaH1",9.8,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","P12",,,"ethane, 1,2-bis(2-aminoethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4026","NCCNCCNCCN","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2","pKaH2",9.26,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","P12",,,"ethane, 1,2-bis(2-aminoethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4026","NCCNCCNCCN","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2","pKaH3",6.76,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","P12",,,"ethane, 1,2-bis(2-aminoethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4026","NCCNCCNCCN","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2","pKaH4",3.55,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","P12",,,"ethane, 1,2-bis(2-aminoethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4027","CCN(CC)CCN(CC)CC","InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3","pKaH1",9.67,25,"I=0 +Values given for temp range 15-45 C","E",,"J6",,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4027","CCN(CC)CCN(CC)CC","InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3","pKaH2",6.13,25,"I=0 +Values given for temp range 15-45 C","E",,"J6",,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4028","CN(C)CCN(C)C","InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3","pKaH1",9.14,25,"I=0.1(KNO3), concentration constants","E3bg","Uncertain","G38",,,"ethane, 1,2-bis-(dimethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4028","CN(C)CCN(C)C","InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3","pKaH2",5.9,25,"I=0.1(KNO3), concentration constants","E3bg","Uncertain","G38",,,"ethane, 1,2-bis-(dimethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4028","CN(C)CCN(C)C","InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3","pKaH1",9.15,25,"I=0",,,"N9",,,"ethane, 1,2-bis-(dimethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4028","CN(C)CCN(C)C","InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3","pKaH2",5.59,25,"I=0",,,"N9",,,"ethane, 1,2-bis-(dimethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4029","CCNCCNCC","InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3","pKaH1",10.16,25,"I=0.019-2.0(NaClO4) (for K1) +I=0.001-2.0(NaClO4), (for K2)","E3bg","Approximate","N13",,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4029","CCNCCNCC","InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3","pKaH2",6.96,25,"I=0.019-2.0(NaClO4) (for K1) +I=0.001-2.0(NaClO4), (for K2)","E3bg","Approximate","N13",,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4030","OCCNCCNCCO","InChI=1S/C6H16N2O2/c9-5-3-7-1-2-8-4-6-10/h7-10H,1-6H2","pKaH1",9.24,25,"I=0.1(KNO3), concentration constants","E3bg","Uncertain","G38",,,"ethane, 1,2-bis(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4030","OCCNCCNCCO","InChI=1S/C6H16N2O2/c9-5-3-7-1-2-8-4-6-10/h7-10H,1-6H2","pKaH2",6.26,25,"I=0.1(KNO3), concentration constants","E3bg","Uncertain","G38",,,"ethane, 1,2-bis(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4031","CNCCNC","InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3","pKaH1",9.88,25,"I=0.1(KNO3), concentration constants","E3bg","Uncertain","G38",,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4031","CNCCNC","InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3","pKaH2",7.01,25,"I=0.1(KNO3), concentration constants","E3bg","Uncertain","G38",,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4031","CNCCNC","InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3","pKaH1",10.03,25,"I=0.02-2.0(NaClO4)","E3bg","Approximate","N10",,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4031","CNCCNC","InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3","pKaH2",6.8,25,"I=0.02-2.0(NaClO4)","E3bg","Approximate","N10",,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4032","CCCC(=O)OCCN(C)C","InChI=1S/C8H17NO2/c1-4-5-8(10)11-7-6-9(2)3/h4-7H2,1-3H3","pKaH1",8.31,25,"C=1-3x10-3M","E3ag","Approximate","T4",,,"ethane, 1-butyryloxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4033","CCCC(=O)SCCN(C)C","InChI=1S/C8H17NOS/c1-4-5-8(10)11-7-6-9(2)3/h4-7H2,1-3H3","pKaH1",8.32,25,"C=1-3x10-3M","E3ag","Approximate","T4",,,"ethane, 1-butyrylthio-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4034","CNCCC#N","InChI=1S/C4H8N2/c1-6-4-2-3-5/h6H,2,4H2,1H3","pKaH1",8.1,20,"C=0.1M","E3bg","Approximate","G18",,,"ethane, 1-cyano-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4035","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH1",9.922,25,"I=0.040 to 0.35","E3bg","Reliable","P44",,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4035","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH2",6.859,25,"I=0.040 to 0.35","E3bg","Reliable","P44",,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4035","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH1",9.933,25,"I=0.010-2.04(NaClO4, KCl)","E3bg","Approximate","N12, N16",,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4035","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH2",6.837,25,"I=0.010-2.04(NaClO4, KCl)","E3bg","Approximate","N12, N16",,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4035","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH1",9.98,25,"I=0.5(KNO3), , ""mixed"" constants","E3bg","Approximate","V1",,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4035","NCCN","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","pKaH2",7.28,25,"I=0.5(KNO3), , ""mixed"" constants","E3bg","Approximate","V1",,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4036","CCOP(=S)(OCC)OCCN(C)C","InChI=1S/C8H20NO3PS/c1-5-10-13(14,11-6-2)12-8-7-9(3)4/h5-8H2,1-4H3","pKaH1",8.12,25,"I=0.1(KCl), extrapolated to I=0","E3bg","Approximate","T6",,,"ethane, 1-diethoxyphosphinothioyloxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4037","CCOP(=O)(CCN(CC)CC)OCC","InChI=1S/C10H24NO3P/c1-5-11(6-2)9-10-15(12,13-7-3)14-8-4/h5-10H2,1-4H3","pKaH1",8.2,25,"C=0.0025M","E3bg","Approximate","A3",,,"ethane, 1-diethoxyphosphinyl-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4038","CCOP(=O)(CN(CC)CC)C(C)O","InChI=1S/C9H22NO3P/c1-5-10(6-2)8-14(12,9(4)11)13-7-3/h9,11H,5-8H2,1-4H3","pKaH1",6.4,25,"C=0.0025M","E3bg","Approximate","A3",,,"ethane, (diethoxyphosphinylmethyl-N-ethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4039","CCOP(=O)(OCC)OCCN(CC)CC","InChI=1S/C10H24NO4P/c1-5-11(6-2)9-10-15-16(12,13-7-3)14-8-4/h5-10H2,1-4H3","pKaH1",8.4,25,"C=0.0025M","E3bg","Approximate","A3",,,"ethane, 1-diethoxyphosphinyloxy-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4040","CCOP(=O)(OCC)OCCN(C)C","InChI=1S/C8H20NO4P/c1-5-11-14(10,12-6-2)13-8-7-9(3)4/h5-8H2,1-4H3","pKaH1",8,25,"C=0.0025M","E3bg","Approximate","A3",,,"ethane, 1-diethoxyphosphinyloxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4040","CCOP(=O)(OCC)OCCN(C)C","InChI=1S/C8H20NO4P/c1-5-11-14(10,12-6-2)13-8-7-9(3)4/h5-8H2,1-4H3","pKaH1",8.03,25,"I=0.1(KCl), extrapolated to I=0","E3bg","Approximate","T5",,,"ethane, 1-diethoxyphosphinyloxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4041","CCOP(=O)(OCC)SCCN(C)C","InChI=1S/C8H20NO3PS/c1-5-11-13(10,12-6-2)14-8-7-9(3)4/h5-8H2,1-4H3","pKaH1",7.73,25,"I=0.1(KCl), extrapolated to I=0","E3bg","Approximate","T5",,,"ethane, 1-diethoxyphosphinylthio-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4042","CCN(CC)CC","InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","pKaH1",11.387,0,"(m), I=0.10 to 1.03, m=0.02, 0.04","E2c","Reliable","C33",,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4042","CCN(CC)CC","InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","pKaH1",11.114,10,"(m), I=0.10 to 1.03, m=0.02, 0.04","E2c","Reliable","C33",,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4042","CCN(CC)CC","InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","pKaH1",10.848,20,"(m), I=0.10 to 1.03, m=0.02, 0.04","E2c","Reliable","C33",,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4042","CCN(CC)CC","InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","pKaH1",10.589,30,"(m), I=0.10 to 1.03, m=0.02, 0.04","E2c","Reliable","C33",,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4042","CCN(CC)CC","InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","pKaH1",10.333,40,"(m), I=0.10 to 1.03, m=0.02, 0.04","E2c","Reliable","C33",,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4042","CCN(CC)CC","InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","pKaH1",10.085,50,"(m), I=0.10 to 1.03, m=0.02, 0.04","E2c","Reliable","C33",,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4042","CCN(CC)CC","InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","pKaH1",10.82,25,"(m), I=0.10 to 1.03, m=0.02, 0.04","E",,"P50",,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4042","CCN(CC)CC","InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","pKaH1",10.994,15,"Rate of removal of Cl from beta-chloroisobutyric acid","CAT, KIN","Approximate","D12","Thermodynamic quantities are derived from the results",,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4042","CCN(CC)CC","InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","pKaH1",10.778,25,"Rate of removal of Cl from beta-chloroisobutyric acid","CAT, KIN","Approximate","D12","Thermodynamic quantities are derived from the results",,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4042","CCN(CC)CC","InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","pKaH1",10.554,35,"Rate of removal of Cl from beta-chloroisobutyric acid","CAT, KIN","Approximate","D12","Thermodynamic quantities are derived from the results",,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4043","CCN(CC)CCO","InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3","pKaH1",10.437,,"(m), I=0.10 to 0.30","E2b","Reliable","T19",,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4043","CCN(CC)CCO","InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3","pKaH1",10.176,10,"(m), I=0.10 to 0.30","E2b","Reliable","T19",,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4043","CCN(CC)CCO","InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3","pKaH1",9.926,20,"(m), I=0.10 to 0.30","E2b","Reliable","T19",,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4043","CCN(CC)CCO","InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3","pKaH1",9.687,30,"(m), I=0.10 to 0.30","E2b","Reliable","T19",,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4043","CCN(CC)CCO","InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3","pKaH1",9.458,40,"(m), I=0.10 to 0.30","E2b","Reliable","T19",,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4043","CCN(CC)CCO","InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3","pKaH1",9.239,50,"(m), I=0.10 to 0.30","E2b","Reliable","T19",,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4043","CCN(CC)CCO","InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3","pKaH1",9.028,60,"(m), I=0.10 to 0.30","E2b","Reliable","T19",,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4043","CCN(CC)CCO","InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3","pKaH1",9.75,25,"(m), I=0.10 to 0.30","E3ag","Approximate","D17",,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4043","CCN(CC)CCO","InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3","pKaH1",9.82,25,"(m), I=0.10 to 0.30","E3b","Approximate","C16",,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4043","CCN(CC)CCO","InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3","pKaH1",9.6,"not_stated","(m), I=0.10 to 0.30","E","Uncertain","G37","Thermodynamic quantities are derived from the results",,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4044","CCN(CC)CCNC","InChI=1S/C7H18N2/c1-4-9(5-2)7-6-8-3/h8H,4-7H2,1-3H3","pKaH1",9.92,25,"I=0",,,"N9",,,"ethane, 1-diethylamino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4044","CCN(CC)CCNC","InChI=1S/C7H18N2/c1-4-9(5-2)7-6-8-3/h8H,4-7H2,1-3H3","pKaH2",6.48,25,"I=0",,,"N9",,,"ethane, 1-diethylamino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4045","CC(C)OP(=O)(OCCN(C)C)OC(C)C","InChI=1S/C10H24NO4P/c1-9(2)14-16(12,15-10(3)4)13-8-7-11(5)6/h9-10H,7-8H2,1-6H3","pKaH1",8.06,25,"I=0.1(KCl), extrapolated to I=0","E3bg","Approximate","T5",,,"ethane, 1-diisopropoxyphosphinyloxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4046","CC(C)OP(=O)(OC(C)C)SCCN(C)C","InChI=1S/C10H24NO3PS/c1-9(2)13-15(12,14-10(3)4)16-8-7-11(5)6/h9-10H,7-8H2,1-6H3","pKaH1",7.7,25,"I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","T5",,,"ethane, 1-diisopropoxyphosphinylthio-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4047","CCOP(C)(=O)OCCN(C)C","InChI=1S/C7H18NO3P/c1-5-10-12(4,9)11-7-6-8(2)3/h5-7H2,1-4H3","pKaH1",8.14,25,"I=0.1(KCl), extrapolated to I=0","E3bg","Approximate","T5",,,"ethane, 1-dimethylamino-2-P-ethoxy-P-methylphosphinyloxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4048","CCOP(C)(=O)SCCN(C)C","InChI=1S/C7H18NO2PS/c1-5-10-11(4,9)12-7-6-8(2)3/h5-7H2,1-4H3","pKaH1",7.8,25,"I=0.1(KCl), extrapolated to I=0","E3bg","Approximate","T5",,,"ethane, 1-dimethylamino-2-P-ethoxy-P-methylphosphinylthio-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4049","CN(C)CCO","InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3","pKaH1",9.23,25,,"E3ag","Approximate","D17",,,"ethane, 1-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4049","CN(C)CCO","InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3","pKaH1",9.26,25,,"E3b","Approximate","C16",,,"ethane, 1-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4049","CN(C)CCO","InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3","pKaH1",9.15,"not_stated",,"E","Uncertain","G37",,,"ethane, 1-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4050","COCCN(C)C","InChI=1S/C5H13NO/c1-6(2)4-5-7-3/h4-5H2,1-3H3","pKaH1",8.96,25,"C=0.05M","E3bg","Approximate","L35",,,"ethane, 1-dimethylamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4051","CCCOP(C)(=O)OCCN(C)C","InChI=1S/C8H20NO3P/c1-5-7-11-13(4,10)12-8-6-9(2)3/h5-8H2,1-4H3","pKaH1",8.24,25,"I=0.1(KCl), extrapolated to I=0","E3bg","Approximate","T5",,,"ethane, 1-dimethylamino-2-P-methyl-P-propoxyphosphinyloxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4052","CCCOP(C)(=O)SCCN(C)C","InChI=1S/C8H20NO2PS/c1-5-7-11-12(4,10)13-8-6-9(2)3/h5-8H2,1-4H3","pKaH1",7.77,25,"I=0.1(KCl), extrapolated to I=0","E3bg","Approximate","T5",,,"1-dimethylamino-2-P-methyl-P-propoxyphosphinylthio, - Ethane-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4053","CCC(=O)OCCN(C)C","InChI=1S/C7H15NO2/c1-4-7(9)10-6-5-8(2)3/h4-6H2,1-3H3","pKaH1",8.29,25,"C=1-3x10-3M","E3ag","Approximate","T4",,,"ethane, 1-dimethylamino-2-propionyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4054","CCC(=O)SCCN(C)C","InChI=1S/C7H15NOS/c1-4-7(9)10-6-5-8(2)3/h4-6H2,1-3H3","pKaH1",8.28,25,"C=1-3x10-3M","E3ag","Approximate","T4",,,"ethane, 1-dimethylamino-2-propionylthio-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp4055","CN(C)CC(F)(F)F","InChI=1S/C4H8F3N/c1-8(2)3-4(5,6)7/h3H2,1-2H3","pKaH1",4.75,,"No details",,"Uncertain","B52",,,"ethane, 1-dimethylamino-2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4056","CCNCC","InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3","pKaH1",11.38,15,"Rate of removal of Cl from beta-chloroisobutyric acid","CAT, KIN","Approximate","D12",,,"ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4056","CCNCC","InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3","pKaH1",10.797,35,"Rate of removal of Cl from beta-chloroisobutyric acid","CAT, KIN","Approximate","D12",,,"ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4057","CCNCCO","InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3","pKaH1",10.714,0,"(m) I=0.10 to 0.25","E2b","Reliable","T19",,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4057","CCNCCO","InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3","pKaH1",10.4,10,"(m) I=0.10 to 0.25","E2b","Reliable","T19",,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4057","CCNCCO","InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3","pKaH1",10.102,20,"(m) I=0.10 to 0.25","E2b","Reliable","T19",,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4057","CCNCCO","InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3","pKaH1",9.822,30,"(m) I=0.10 to 0.25","E2b","Reliable","T19",,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4057","CCNCCO","InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3","pKaH1",9.557,40,"(m) I=0.10 to 0.25","E2b","Reliable","T19",,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4057","CCNCCO","InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3","pKaH1",9.306,50,"(m) I=0.10 to 0.25","E2b","Reliable","T19",,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4057","CCNCCO","InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3","pKaH1",9.067,60,"(m) I=0.10 to 0.25","E2b","Reliable","T19",,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4057","CCNCCO","InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3","pKaH1",9.85,25,"(m) I=0.10 to 0.25","E3ag","Approximate","D17","Thermodynamic quantities are derived from the results",,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4058","CNCCC(=N)NO","InChI=1S/C4H11N3O/c1-6-3-2-4(5)7-8/h6,8H,2-3H2,1H3,(H2,5,7)","pKaH1",9.6,20,"C=0.1M","E3bg","Approximate","G18",,,"ethane, 1-(N-hydroxy)amidino-2-methylamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4058","CNCCC(=N)NO","InChI=1S/C4H11N3O/c1-6-3-2-4(5)7-8/h6,8H,2-3H2,1H3,(H2,5,7)","pKaH2",3.6,20,"C=0.1M","E3bg","Approximate","G18",,,"ethane, 1-(N-hydroxy)amidino-2-methylamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4059","OCCNCC(O)O","InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2","pKaH1",7.92,25,,"E3ag","Uncertain","D17",,,"ethane, 1-hydroxy-2-(2,2',bishydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4060","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",8.88,,,"E3ag","Approximate","D17",,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4060","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",8.88,,,"E3b","Approximate","C16",,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4060","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",9.17,,,"E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4060","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",9.05,,,"E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4060","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",8.97,,,"E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4060","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",8.78,,,"E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4060","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",8.58,,,"E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4060","OCCNCCO","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2","pKaH1",8.4,,,"E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4061","CCN(CCO)CCO","InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3","pKaH1",8.98,15,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"ethane, 1-hydroxy-2-(2-hydroxyethyl-N-ethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4061","CCN(CCO)CCO","InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3","pKaH1",8.96,20,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"ethane, 1-hydroxy-2-(2-hydroxyethyl-N-ethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4061","CCN(CCO)CCO","InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3","pKaH1",8.92,25,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"ethane, 1-hydroxy-2-(2-hydroxyethyl-N-ethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4061","CCN(CCO)CCO","InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3","pKaH1",8.66,35,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"ethane, 1-hydroxy-2-(2-hydroxyethyl-N-ethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4061","CCN(CCO)CCO","InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3","pKaH1",8.48,45,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"ethane, 1-hydroxy-2-(2-hydroxyethyl-N-ethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4061","CCN(CCO)CCO","InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3","pKaH1",8.28,55,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"ethane, 1-hydroxy-2-(2-hydroxyethyl-N-ethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4062","CN(CCO)CCO","InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3","pKaH1",8.57,25,,"E3ag","Approximate","D17",,,"ethane, 1-hydroxy-2-(2-hydroxyethyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4063","CNCCO","InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3","pKaH1",9.77,25,,"E3ag","Approximate","D17",,,"ethane, 1-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4063","CNCCO","InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3","pKaH1",9.88,25,,"E3b","Approximate","C16",,,"ethane, 1-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4064","CNCC(F)(F)F","InChI=1S/C3H6F3N/c1-7-2-3(4,5)6/h7H,2H2,1H3","pKaH1",6.05,,"No details",,"Uncertain","B52",,,"ethane, 1,1,1-trifluoro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4065","CCNC[Si](C)(C)C","InChI=1S/C6H17NSi/c1-5-7-6-8(2,3)4/h7H,5-6H2,1-4H3","pKaH1",11.12,25,,"E",,"P50",,,"ethane, trimethylsilylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4066","CCC(C)NCCNCCNC(C)CC","InChI=1S/C12H29N3/c1-5-11(3)14-9-7-13-8-10-15-12(4)6-2/h11-15H,5-10H2,1-4H3","pKaH1",10.18,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"diethylenetriamine, 1,7-bis(2'-butyl)-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4066","CCC(C)NCCNCCNC(C)CC","InChI=1S/C12H29N3/c1-5-11(3)14-9-7-13-8-10-15-12(4)6-2/h11-15H,5-10H2,1-4H3","pKaH2",9.08,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"diethylenetriamine, 1,7-bis(2'-butyl)-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4066","CCC(C)NCCNCCNC(C)CC","InChI=1S/C12H29N3/c1-5-11(3)14-9-7-13-8-10-15-12(4)6-2/h11-15H,5-10H2,1-4H3","pKaH3",3.6,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"diethylenetriamine, 1,7-bis(2'-butyl)-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4067","CC(C)(C)NCCNCCNC(C)(C)C","InChI=1S/C12H29N3/c1-11(2,3)14-9-7-13-8-10-15-12(4,5)6/h13-15H,7-10H2,1-6H3","pKaH1",10.4,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"diethylenetriamine, 1,7-bis(t-butyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4067","CC(C)(C)NCCNCCNC(C)(C)C","InChI=1S/C12H29N3/c1-11(2,3)14-9-7-13-8-10-15-12(4,5)6/h13-15H,7-10H2,1-6H3","pKaH2",9.16,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"diethylenetriamine, 1,7-bis(t-butyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4067","CC(C)(C)NCCNCCNC(C)(C)C","InChI=1S/C12H29N3/c1-11(2,3)14-9-7-13-8-10-15-12(4,5)6/h13-15H,7-10H2,1-6H3","pKaH3",3.57,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"diethylenetriamine, 1,7-bis(t-butyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4068","CC1CCCCC1NCCNCCNC1CCCCC1C","InChI=1S/C18H37N3/c1-15-7-3-5-9-17(15)20-13-11-19-12-14-21-18-10-6-4-8-16(18)2/h15-21H,3-14H2,1-2H3","pKaH1",10.1,20,"Extrapolated to C=0","E3bg","Uncertain","G4",,,"diethylenetriamine, 1,7-bis(2'-methylcyclohexyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4068","CC1CCCCC1NCCNCCNC1CCCCC1C","InChI=1S/C18H37N3/c1-15-7-3-5-9-17(15)20-13-11-19-12-14-21-18-10-6-4-8-16(18)2/h15-21H,3-14H2,1-2H3","pKaH2",9.1,20,"Extrapolated to C=0","E3bg","Uncertain","G4",,,"diethylenetriamine, 1,7-bis(2'-methylcyclohexyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4068","CC1CCCCC1NCCNCCNC1CCCCC1C","InChI=1S/C18H37N3/c1-15-7-3-5-9-17(15)20-13-11-19-12-14-21-18-10-6-4-8-16(18)2/h15-21H,3-14H2,1-2H3","pKaH3",3.5,20,"Extrapolated to C=0","E3bg","Uncertain","G4",,,"diethylenetriamine, 1,7-bis(2'-methylcyclohexyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4069","CCC(CC)NCCNCCNC(CC)CC","InChI=1S/C14H33N3/c1-5-13(6-2)16-11-9-15-10-12-17-14(7-3)8-4/h13-17H,5-12H2,1-4H3","pKaH1",10.12,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"diethylenetriamine, 1,7-bis(3'-pentyl)-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4069","CCC(CC)NCCNCCNC(CC)CC","InChI=1S/C14H33N3/c1-5-13(6-2)16-11-9-15-10-12-17-14(7-3)8-4/h13-17H,5-12H2,1-4H3","pKaH2",8.95,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"diethylenetriamine, 1,7-bis(3'-pentyl)-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4069","CCC(CC)NCCNCCNC(CC)CC","InChI=1S/C14H33N3/c1-5-13(6-2)16-11-9-15-10-12-17-14(7-3)8-4/h13-17H,5-12H2,1-4H3","pKaH3",3.3,20,"Extrapolated to C=0","E3bg","Uncertain","G4",,,"diethylenetriamine, 1,7-bis(3'-pentyl)-","['manual_no_smiles']",1,,"perrin_supp",,"AH","20 (assumed)", +"perrin_supp4070","CC(Cc1ccccc1)NCCNCCNC(C)Cc1ccccc1","InChI=1S/C22H33N3/c1-19(17-21-9-5-3-6-10-21)24-15-13-23-14-16-25-20(2)18-22-11-7-4-8-12-22/h3-12,19-20,23-25H,13-18H2,1-2H3","pKaH1",9.4,20,"Extrapolated to C=0","E3bg","Uncertain","G4",,,"diethylenetriamine, 1,7-bis(1'-phenyl-2'-propyl)-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4070","CC(Cc1ccccc1)NCCNCCNC(C)Cc1ccccc1","InChI=1S/C22H33N3/c1-19(17-21-9-5-3-6-10-21)24-15-13-23-14-16-25-20(2)18-22-11-7-4-8-12-22/h3-12,19-20,23-25H,13-18H2,1-2H3","pKaH2",8.18,20,"Extrapolated to C=0","E3bg","Uncertain","G4",,,"diethylenetriamine, 1,7-bis(1'-phenyl-2'-propyl)-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4070","CC(Cc1ccccc1)NCCNCCNC(C)Cc1ccccc1","InChI=1S/C22H33N3/c1-19(17-21-9-5-3-6-10-21)24-15-13-23-14-16-25-20(2)18-22-11-7-4-8-12-22/h3-12,19-20,23-25H,13-18H2,1-2H3","pKaH3",3.25,20,"Extrapolated to C=0","E3bg","Uncertain","G4",,,"diethylenetriamine, 1,7-bis(1'-phenyl-2'-propyl)-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4071","CC(C)NCCNCCNC(C)C","InChI=1S/C10H25N3/c1-9(2)12-7-5-11-6-8-13-10(3)4/h9-13H,5-8H2,1-4H3","pKaH1",10.21,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"diethylenetriamine, 1,7-bis(2'-propyl)-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4071","CC(C)NCCNCCNC(C)C","InChI=1S/C10H25N3/c1-9(2)12-7-5-11-6-8-13-10(3)4/h9-13H,5-8H2,1-4H3","pKaH2",9.01,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"diethylenetriamine, 1,7-bis(2'-propyl)-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4071","CC(C)NCCNCCNC(C)C","InChI=1S/C10H25N3/c1-9(2)12-7-5-11-6-8-13-10(3)4/h9-13H,5-8H2,1-4H3","pKaH3",3.92,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"diethylenetriamine, 1,7-bis(2'-propyl)-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4072","C1CCC(NCCNCCNC2CCCCC2)CC1","InChI=1S/C16H33N3/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16/h15-19H,1-14H2","pKaH1",10.1,20,"Extrapolated to C=0","E3bg","Uncertain","G4",,,"diethylenetriamine, 1,7-dicyclohexyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4072","C1CCC(NCCNCCNC2CCCCC2)CC1","InChI=1S/C16H33N3/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16/h15-19H,1-14H2","pKaH2",9.2,20,"Extrapolated to C=0","E3bg","Uncertain","G4",,,"diethylenetriamine, 1,7-dicyclohexyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4072","C1CCC(NCCNCCNC2CCCCC2)CC1","InChI=1S/C16H33N3/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16/h15-19H,1-14H2","pKaH3",3.4,20,"Extrapolated to C=0","E3bg","Uncertain","G4",,,"diethylenetriamine, 1,7-dicyclohexyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4073","CCNCCNCCNCC","InChI=1S/C8H21N3/c1-3-9-5-7-11-8-6-10-4-2/h9-11H,3-8H2,1-2H3","pKaH1",10.02,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"diethylenetriamine, 1,7-diethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4073","CCNCCNCCNCC","InChI=1S/C8H21N3/c1-3-9-5-7-11-8-6-10-4-2/h9-11H,3-8H2,1-2H3","pKaH2",8.72,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"diethylenetriamine, 1,7-diethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4073","CCNCCNCCNCC","InChI=1S/C8H21N3/c1-3-9-5-7-11-8-6-10-4-2/h9-11H,3-8H2,1-2H3","pKaH3",3.67,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"diethylenetriamine, 1,7-diethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4074","CCN(CC)CCN(CC)CCN(CC)CC","InChI=1S/C14H33N3/c1-6-15(7-2)11-13-17(10-5)14-12-16(8-3)9-4/h6-14H2,1-5H3","pKaH1",9.8,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"diethylenetriamine, 1,1,4,7,7-pentaethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4074","CCN(CC)CCN(CC)CCN(CC)CC","InChI=1S/C14H33N3/c1-6-15(7-2)11-13-17(10-5)14-12-16(8-3)9-4/h6-14H2,1-5H3","pKaH2",8.68,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"diethylenetriamine, 1,1,4,7,7-pentaethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4074","CCN(CC)CCN(CC)CCN(CC)CC","InChI=1S/C14H33N3/c1-6-15(7-2)11-13-17(10-5)14-12-16(8-3)9-4/h6-14H2,1-5H3","pKaH3",3.41,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"diethylenetriamine, 1,1,4,7,7-pentaethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4075","CN(C)CCN(C)CCN(C)C","InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3","pKaH1",9.35,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"1,1,4,7,7-pentamethyl- iethylenetriamine","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4075","CN(C)CCN(C)CCN(C)C","InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3","pKaH2",8.12,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"1,1,4,7,7-pentamethyl- iethylenetriamine","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4075","CN(C)CCN(C)CCN(C)C","InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3","pKaH3",2.73,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"1,1,4,7,7-pentamethyl- iethylenetriamine","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4076","CCN(CC)CCNCCN(CC)CC","InChI=1S/C12H29N3/c1-5-14(6-2)11-9-13-10-12-15(7-3)8-4/h13H,5-12H2,1-4H3","pKaH1",9.73,20,"Extrapolated to C=0","E3bg","Uncertain","G4",,,"diethylenetriamine, 1,1,7,7-tetraethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4076","CCN(CC)CCNCCN(CC)CC","InChI=1S/C12H29N3/c1-5-14(6-2)11-9-13-10-12-15(7-3)8-4/h13H,5-12H2,1-4H3","pKaH2",8.56,20,"Extrapolated to C=0","E3bg","Uncertain","G4",,,"diethylenetriamine, 1,1,7,7-tetraethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4076","CCN(CC)CCNCCN(CC)CC","InChI=1S/C12H29N3/c1-5-14(6-2)11-9-13-10-12-15(7-3)8-4/h13H,5-12H2,1-4H3","pKaH3",3.59,20,"Extrapolated to C=0","E3bg","Uncertain","G4",,,"diethylenetriamine, 1,1,7,7-tetraethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4077","CCNCCN(CC)CCNCC","InChI=1S/C10H25N3/c1-4-11-7-9-13(6-3)10-8-12-5-2/h11-12H,4-10H2,1-3H3","pKaH1",10,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"diethylenetriamine, 1,4,7-triethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4077","CCNCCN(CC)CCNCC","InChI=1S/C10H25N3/c1-4-11-7-9-13(6-3)10-8-12-5-2/h11-12H,4-10H2,1-3H3","pKaH2",9.1,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"diethylenetriamine, 1,4,7-triethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4077","CCNCCN(CC)CCNCC","InChI=1S/C10H25N3/c1-4-11-7-9-13(6-3)10-8-12-5-2/h11-12H,4-10H2,1-3H3","pKaH3",2.64,20,"Extrapolated to C=0","E3bg","Approximate","G4",,,"diethylenetriamine, 1,4,7-triethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4078","C[N+](C)(C)CCN.Cl.[Cl-]","InChI=1S/C5H15N2.2ClH/c1-7(2,3)5-4-6;;/h4-6H2,1-3H3;2*1H/q+1;;/p-1","pKaH1",7.68,0,"C=0.1M, ""mixed"" constant","E3bg","Approximate","G21",,,"(2-Aminoethyl) trimethylammonium chloride hydrochloride","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4078","C[N+](C)(C)CCN.Cl.[Cl-]","InChI=1S/C5H15N2.2ClH/c1-7(2,3)5-4-6;;/h4-6H2,1-3H3;2*1H/q+1;;/p-1","pKaH1",7.1,20,"C=0.1M, ""mixed"" constant","E3bg","Approximate","G21",,,"(2-Aminoethyl) trimethylammonium chloride hydrochloride","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4078","C[N+](C)(C)CCN.Cl.[Cl-]","InChI=1S/C5H15N2.2ClH/c1-7(2,3)5-4-6;;/h4-6H2,1-3H3;2*1H/q+1;;/p-1","pKaH1",6.68,37,"C=0.1M, ""mixed"" constant","E3bg","Approximate","G21",,,"(2-Aminoethyl) trimethylammonium chloride hydrochloride","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4080","CC(=O)OCCCN(C)C","InChI=1S/C7H15NO2/c1-7(9)10-6-4-5-8(2)3/h4-6H2,1-3H3","pKaH1",9,"not_stated",,"E","Uncertain","G37",,,"propane, 1-acetoxy-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4081","CC(=O)OC(C)CN(C)C","InChI=1S/C7H15NO2/c1-6(5-8(3)4)10-7(2)9/h6H,5H2,1-4H3","pKaH1",8.32,25,"C=1.3*10-3M","E3ag","Approximate","T4",,,"propane, 2-acetoxy-1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4082","C=CCN(CC(C)O)CC(C)O","InChI=1S/C9H19NO2/c1-4-5-10(6-8(2)11)7-9(3)12/h4,8-9,11-12H,1,5-7H2,2-3H3","pKaH1",8.2,25,"I=0.06","E3bg","Uncertain","P18",,,"propane, 1-(N-allyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4082","C=CCN(CC(C)O)CC(C)O","InChI=1S/C9H19NO2/c1-4-5-10(6-8(2)11)7-9(3)12/h4,8-9,11-12H,1,5-7H2,2-3H3","pKaH1",7.9,39,"I=0.06","E3bg","Uncertain","P18",,,"propane, 1-(N-allyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4082","C=CCN(CC(C)O)CC(C)O","InChI=1S/C9H19NO2/c1-4-5-10(6-8(2)11)7-9(3)12/h4,8-9,11-12H,1,5-7H2,2-3H3","pKaH1",7.5,58,"I=0.06","E3bg","Uncertain","P18",,,"propane, 1-(N-allyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4083","CC(C)C(O)C(=N)N","InChI=1S/C5H12N2O/c1-3(2)4(8)5(6)7/h3-4,8H,1-2H3,(H3,6,7)","pKaH1",11.35,25,"I=0.1(KCl), ""mixed"" constant","E3bg, R3h","Approximate","G24",,,"propane, 1-amidino-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4083","CC(C)C(O)C(=N)N","InChI=1S/C5H12N2O/c1-3(2)4(8)5(6)7/h3-4,8H,1-2H3,(H3,6,7)","pKa1",13.09,25,"I=0.1(KCl), ""mixed"" constant","E3bg, R3h","Uncertain","G24",,,"propane, 1-amidino-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp4084","CCCN","InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3","pKaH1",11.379,0,"(m), I=0.05 to 0.20, m=0.01-0.045","E2c","Reliable","C33",,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4084","CCCN","InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3","pKaH1",11.097,10,"(m), I=0.05 to 0.20, m=0.01-0.045","E2c","Reliable","C33",,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4084","CCCN","InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3","pKaH1",10.789,20,"(m), I=0.05 to 0.20, m=0.01-0.045","E2c","Reliable","C33",,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4084","CCCN","InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3","pKaH1",10.403,30,"(m), I=0.05 to 0.20, m=0.01-0.045","E2c","Reliable","C33",,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4084","CCCN","InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3","pKaH1",10.087,40,"(m), I=0.05 to 0.20, m=0.01-0.045","E2c","Reliable","C33",,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4084","CCCN","InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3","pKaH1",9.788,50,"(m), I=0.05 to 0.20, m=0.01-0.045","E2c","Reliable","C33",,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4084","CCCN","InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3","pKaH1",10.74,20,"C=0.05M, I<0.04","E3bh","Approximate","A30","Thermodynamic quantities are derived from the results",,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4085","NCCCNCCCN","InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2","pKaH1",10.65,25,"C=0.001M, I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","V2",,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4085","NCCCNCCCN","InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2","pKaH2",9.57,25,"C=0.001M, I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","V2",,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4085","NCCCNCCCN","InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2","pKaH3",7.72,25,"C=0.001M, I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","V2",,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4086","CN(CCCN)CCCN","InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3","pKaH1",10.84,10,"I=0.002","E3bg","Approximate","G16",,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4086","CN(CCCN)CCCN","InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3","pKaH1",10.74,20,"I=0.002","E3bg","Approximate","G16",,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4086","CN(CCCN)CCCN","InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3","pKaH1",10.33,30,"I=0.002","E3bg","Approximate","G16",,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4086","CN(CCCN)CCCN","InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3","pKaH1",10.07,40,"I=0.002","E3bg","Approximate","G16",,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4086","CN(CCCN)CCCN","InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3","pKaH2",9.91,10,"I=0.002","E3bg","Uncertain","G16",,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4086","CN(CCCN)CCCN","InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3","pKaH3",7.19,10,"I=0.002","E3bg","Uncertain","G16",,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4086","CN(CCCN)CCCN","InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3","pKaH2",9.55,20,"I=0.002","E3bg","Uncertain","G16",,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4086","CN(CCCN)CCCN","InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3","pKaH3",6.55,20,"I=0.002","E3bg","Uncertain","G16",,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4086","CN(CCCN)CCCN","InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3","pKaH2",9.19,30,"I=0.002","E3bg","Uncertain","G16",,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4086","CN(CCCN)CCCN","InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3","pKaH3",6.32,30,"I=0.002","E3bg","Uncertain","G16",,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4086","CN(CCCN)CCCN","InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3","pKaH2",9.05,40,"I=0.002","E3bg","Uncertain","G16",,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4086","CN(CCCN)CCCN","InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3","pKaH3",6.47,40,"I=0.002","E3bg","Uncertain","G16",,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4087","CC(C#N)CN","InChI=1S/C4H8N2/c1-4(2-5)3-6/h4H,2,5H2,1H3","pKaH1",7.75,20,"C=0.1M","E3bg","Approximate","G18",,,"propane, 1-amino-2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4088","CC(N)CC#N","InChI=1S/C4H8N2/c1-4(6)2-3-5/h4H,2,6H2,1H3","pKaH1",7.85,20,"C=0.1M","E3bg","Approximate","G18",,,"propane, 2-amino-1-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4089","CCN(CC)CCCN","InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3","pKaH1",10.66,15,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4089","CCN(CC)CCCN","InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3","pKaH2",8.52,15,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4089","CCN(CC)CCCN","InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3","pKaH1",10.56,20,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4089","CCN(CC)CCCN","InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3","pKaH2",8.44,20,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4089","CCN(CC)CCCN","InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3","pKaH1",10.44,25,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4089","CCN(CC)CCCN","InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3","pKaH2",8.34,25,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4089","CCN(CC)CCCN","InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3","pKaH1",10.37,30,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4089","CCN(CC)CCCN","InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3","pKaH2",8.24,30,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4089","CCN(CC)CCCN","InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3","pKaH1",10.28,35,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4089","CCN(CC)CCCN","InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3","pKaH2",8.09,35,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4089","CCN(CC)CCCN","InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3","pKaH1",10.19,45,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4089","CCN(CC)CCCN","InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3","pKaH2",7.83,45,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4090","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",8.8553,23,"(m), I=0.02-0.10 corrected for complex formation with Ag","O","Approximate","I3","Thermodynamic quantities are derived from the results"," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1 (assumed)", +"perrin_supp4090","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",8.6792,5,"(m), I=0.02-0.10 corrected for complex formation with Ag","E1ch","Reliable","D4",," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4090","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",8.5158,10,"(m), I=0.02-0.10 corrected for complex formation with Ag","E1ch","Reliable","D4",," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4090","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",8.3602,15,"(m), I=0.02-0.10 corrected for complex formation with Ag","E1ch","Reliable","D4",," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4090","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",8.2124,20,"(m), I=0.02-0.10 corrected for complex formation with Ag","E1ch","Reliable","D4",," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4090","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",8.0686,25,"(m), I=0.02-0.10 corrected for complex formation with Ag","E1ch","Reliable","D4",," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4090","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",7.9336,30,"(m), I=0.02-0.10 corrected for complex formation with Ag","E1ch","Reliable","D4",," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4090","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",7.8006,35,"(m), I=0.02-0.10 corrected for complex formation with Ag","E1ch","Reliable","D4",," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4090","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",7.6756,40,"(m), I=0.02-0.10 corrected for complex formation with Ag","E1ch","Reliable","D4",," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4090","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",7.5515,45,"(m), I=0.02-0.10 corrected for complex formation with Ag","E1ch","Reliable","D4",," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4090","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",7.438,50,"(m), I=0.02-0.10 corrected for complex formation with Ag","E1ch","Reliable","D4",," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4090","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",7.3204,55,"(m), I=0.02-0.10 corrected for complex formation with Ag","E1ch","Reliable","D4",," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4090","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",7.2098,60,"(m), I=0.02-0.10 corrected for complex formation with Ag","E1ch","Reliable","D4",," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4090","NC(CO)(CO)CO","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2","pKaH1",8.12,23,"C=0.01M, I=0.01","E3dg","Approximate","I3","Thermodynamic quantities are derived from the results"," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp4091","CC(C)(C)CN","InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3","pKaH1",9.85,25,,"E",,"P50",,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4092","CN(C)CCCN","InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3","pKaH1",10.48,15,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4092","CN(C)CCCN","InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3","pKaH2",8.17,15,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4092","CN(C)CCCN","InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3","pKaH1",10.37,20,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4092","CN(C)CCCN","InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3","pKaH2",8.02,20,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4092","CN(C)CCCN","InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3","pKaH1",10.23,25,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4092","CN(C)CCCN","InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3","pKaH2",7.98,25,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4092","CN(C)CCCN","InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3","pKaH1",10.08,30,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4092","CN(C)CCCN","InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3","pKaH2",7.8,30,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4092","CN(C)CCCN","InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3","pKaH1",9.94,35,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4092","CN(C)CCCN","InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3","pKaH2",7.67,35,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4092","CN(C)CCCN","InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3","pKaH1",9.73,45,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4092","CN(C)CCCN","InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3","pKaH2",7.55,45,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4093","CC(O)CN","InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3","pKaH1",10.277,,"(m), I=0.10 to 0.40","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4093","CC(O)CN","InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3","pKaH1",9.937,10,"(m), I=0.10 to 0.40","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4093","CC(O)CN","InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3","pKaH1",9.619,20,"(m), I=0.10 to 0.40","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4093","CC(O)CN","InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3","pKaH1",9.324,30,"(m), I=0.10 to 0.40","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4093","CC(O)CN","InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3","pKaH1",9.046,40,"(m), I=0.10 to 0.40","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4093","CC(O)CN","InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3","pKaH1",8.787,50,"(m), I=0.10 to 0.40","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4093","CC(O)CN","InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3","pKaH1",8.541,60,"(m), I=0.10 to 0.40","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4094","NCCCO","InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2","pKaH1",10.16,20,"C=0.05M, I<0.04","E3bh","Approximate","A30",,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4094","NCCCO","InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2","pKaH1",10.11,23,"C=0.01M, I=0.011","E3dg","Approximate","I3",,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp4095","CC(N)C(N)=NO","InChI=1S/C3H9N3O/c1-2(4)3(5)6-7/h2,7H,4H2,1H3,(H2,5,6)","pKaH1",9.15,20,"C=0.1M","E3bg","Approximate","G18",,,"propane, 1-amino-2-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4095","CC(N)C(N)=NO","InChI=1S/C3H9N3O/c1-2(4)3(5)6-7/h2,7H,4H2,1H3,(H2,5,6)","pKaH2",3.65,20,"C=0.1M","E3bg","Approximate","G18",,,"propane, 1-amino-2-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4096","CC(N)CC(N)=NO","InChI=1S/C4H11N3O/c1-3(5)2-4(6)7-8/h3,8H,2,5H2,1H3,(H2,6,7)","pKaH1",9.15,20,"C=0.1M","E3bg","Approximate","G18",,,"propane, 2-amino-1-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4096","CC(N)CC(N)=NO","InChI=1S/C4H11N3O/c1-3(5)2-4(6)7-8/h3,8H,2,5H2,1H3,(H2,6,7)","pKaH2",3.75,20,"C=0.1M","E3bg","Approximate","G18",,,"propane, 2-amino-1-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4097","NCCCNCCO","InChI=1S/C5H14N2O/c6-2-1-3-7-4-5-8/h7-8H,1-6H2","pKaH1",10.19,25,"I=0.02-2.0(NaClO4)","E3bg","Approximate","N17",,,"propane, 1-amino-3-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4097","NCCCNCCO","InChI=1S/C5H14N2O/c6-2-1-3-7-4-5-8/h7-8H,1-6H2","pKaH2",7.949,25,"I=0.02-2.0(NaClO4)","E3bg","Approximate","N17",,,"propane, 1-amino-3-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4098","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",9.599,0,"(m), I=0.10 to 0.30","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4098","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",9.257,10,"(m), I=0.10 to 0.30","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4098","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",8.941,20,"(m), I=0.10 to 0.30","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4098","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",8.649,30,"(m), I=0.10 to 0.30","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4098","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",8.377,40,"(m), I=0.10 to 0.30","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4098","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",8.125,50,"(m), I=0.10 to 0.30","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4098","CC(N)(CO)CO","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3","pKaH1",7.891,60,"(m), I=0.10 to 0.30","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4099","CC(C)(N)CO","InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3","pKaH1",10.562,0,"(m), I=0.10 to 0.30","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4099","CC(C)(N)CO","InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3","pKaH1",10.194,10,"(m), I=0.10 to 0.30","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4099","CC(C)(N)CO","InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3","pKaH1",9.853,20,"(m), I=0.10 to 0.30","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4099","CC(C)(N)CO","InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3","pKaH1",9.535,30,"(m), I=0.10 to 0.30","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4099","CC(C)(N)CO","InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3","pKaH1",9.24,40,"(m), I=0.10 to 0.30","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4099","CC(C)(N)CO","InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3","pKaH1",8.963,50,"(m), I=0.10 to 0.30","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4099","CC(C)(N)CO","InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3","pKaH1",8.705,60,"(m), I=0.10 to 0.30","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4100","CC(C)CN","InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3","pKaH1",10.48,25,,"E3b","Approximate","C16",,,"propane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4101","CC(C)(C)N","InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3","pKaH1",11.439,5,"(m), I=0.01 to 0.09","E1ch, R4","Reliable","H35",,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4101","CC(C)(C)N","InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3","pKaH1",11.24,10,"(m), I=0.01 to 0.09","E1ch, R4","Reliable","H35",,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4101","CC(C)(C)N","InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3","pKaH1",11.048,15,"(m), I=0.01 to 0.09","E1ch, R4","Reliable","H35",,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4101","CC(C)(C)N","InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3","pKaH1",10.862,20,"(m), I=0.01 to 0.09","E1ch, R4","Reliable","H35",,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4101","CC(C)(C)N","InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3","pKaH1",10.685,25,"(m), I=0.01 to 0.09","E1ch, R4","Reliable","H35",,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4101","CC(C)(C)N","InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3","pKaH1",10.511,30,"(m), I=0.01 to 0.09","E1ch, R4","Reliable","H35",,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4101","CC(C)(C)N","InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3","pKaH1",10.341,35,"(m), I=0.01 to 0.09","E1ch, R4","Reliable","H35",,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4102","NCC(Cl)(Cl)C(Cl)(Cl)Cl","InChI=1S/C3H4Cl5N/c4-2(5,1-9)3(6,7)8/h1,9H2","pKb",7.42,23,,"E3bg","Approximate","R19",,,"propane, 1-amino-2,2,3,3,3-pentachloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp4103","CCCNCCCN","InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3","pKaH1",10.92,15,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4103","CCCNCCCN","InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3","pKaH2",8.8,15,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4103","CCCNCCCN","InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3","pKaH1",10.57,20,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4103","CCCNCCCN","InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3","pKaH2",8.53,20,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4103","CCCNCCCN","InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3","pKaH1",10.45,25,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4103","CCCNCCCN","InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3","pKaH2",8.42,25,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4103","CCCNCCCN","InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3","pKaH1",10.32,30,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4103","CCCNCCCN","InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3","pKaH2",8.3,30,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4103","CCCNCCCN","InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3","pKaH1",10.16,35,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4103","CCCNCCCN","InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3","pKaH2",8.19,35,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4103","CCCNCCCN","InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3","pKaH1",9.92,45,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4103","CCCNCCCN","InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3","pKaH2",7.89,45,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4104","NCC(Cl)(Cl)CCl","InChI=1S/C3H6Cl3N/c4-1-3(5,6)2-7/h1-2,7H2","pKb",8,23,,"E3bg","Approximate","R19",,,"propane, 1-amino-2,2,3-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp4105","NCCCNCCCNCCCN","InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2","pKaH1",10.61,20,"C=0.001M, I=0.1(NaNO3), concentration constants","E3bg","Approximate","T12",,,"propane, 1,3-bis(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4105","NCCCNCCCNCCCN","InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2","pKaH2",9.98,20,"C=0.001M, I=0.1(NaNO3), concentration constants","E3bg","Approximate","T12",,,"propane, 1,3-bis(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4105","NCCCNCCCNCCCN","InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2","pKaH3",8.69,20,"C=0.001M, I=0.1(NaNO3), concentration constants","E3bg","Approximate","T12",,,"propane, 1,3-bis(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4105","NCCCNCCCNCCCN","InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2","pKaH4",7.35,20,"C=0.001M, I=0.1(NaNO3), concentration constants","E3bg","Approximate","T12",,,"propane, 1,3-bis(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4106","CC(C)(C)NCCCNC(C)(C)C","InChI=1S/C11H26N2/c1-10(2,3)12-8-7-9-13-11(4,5)6/h12-13H,7-9H2,1-6H3","pKaH1",1.27,20,,"E3bg","Approximate","E23",,,"propane, 1,3-bis(t-butylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4106","CC(C)(C)NCCCNC(C)(C)C","InChI=1S/C11H26N2/c1-10(2,3)12-8-7-9-13-11(4,5)6/h12-13H,7-9H2,1-6H3","pKa1",9.34,20,,"E3bg","Approximate","E23",,,"propane, 1,3-bis(t-butylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp4107","CN(C)CCCN(C)C","InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3","pKaH1",9.91,15,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4107","CN(C)CCCN(C)C","InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3","pKaH2",7.7,15,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4107","CN(C)CCCN(C)C","InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3","pKaH1",9.82,20,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4107","CN(C)CCCN(C)C","InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3","pKaH2",7.65,20,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4107","CN(C)CCCN(C)C","InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3","pKaH1",9.74,25,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4107","CN(C)CCCN(C)C","InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3","pKaH2",7.51,25,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4107","CN(C)CCCN(C)C","InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3","pKaH1",9.66,30,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4107","CN(C)CCCN(C)C","InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3","pKaH2",7.43,30,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4107","CN(C)CCCN(C)C","InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3","pKaH1",9.52,35,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4107","CN(C)CCCN(C)C","InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3","pKaH2",7.36,35,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4107","CN(C)CCCN(C)C","InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3","pKaH1",9.47,45,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4107","CN(C)CCCN(C)C","InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3","pKaH2",7.21,45,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4108","CCNCCCNCC","InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3","pKaH1",10.87,15,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4108","CCNCCCNCC","InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3","pKaH2",8.97,15,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4108","CCNCCCNCC","InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3","pKaH1",10.74,20,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4108","CCNCCCNCC","InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3","pKaH2",8.77,20,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4108","CCNCCCNCC","InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3","pKaH1",10.63,25,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4108","CCNCCCNCC","InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3","pKaH2",8.68,25,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4108","CCNCCCNCC","InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3","pKaH1",10.47,30,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4108","CCNCCCNCC","InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3","pKaH2",8.51,30,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4108","CCNCCCNCC","InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3","pKaH1",10.38,35,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4108","CCNCCCNCC","InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3","pKaH2",8.42,35,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4108","CCNCCCNCC","InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3","pKaH1",10.18,45,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4108","CCNCCCNCC","InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3","pKaH2",8.24,45,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4109","CC(C)N(CCO)CCO","InChI=1S/C7H17NO2/c1-7(2)8(3-5-9)4-6-10/h7,9-10H,3-6H2,1-2H3","pKaH1",9.25,15,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"propane, 2-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4109","CC(C)N(CCO)CCO","InChI=1S/C7H17NO2/c1-7(2)8(3-5-9)4-6-10/h7,9-10H,3-6H2,1-2H3","pKaH1",9.19,20,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"propane, 2-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4109","CC(C)N(CCO)CCO","InChI=1S/C7H17NO2/c1-7(2)8(3-5-9)4-6-10/h7,9-10H,3-6H2,1-2H3","pKaH1",9.09,25,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"propane, 2-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4109","CC(C)N(CCO)CCO","InChI=1S/C7H17NO2/c1-7(2)8(3-5-9)4-6-10/h7,9-10H,3-6H2,1-2H3","pKaH1",8.91,35,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"propane, 2-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4109","CC(C)N(CCO)CCO","InChI=1S/C7H17NO2/c1-7(2)8(3-5-9)4-6-10/h7,9-10H,3-6H2,1-2H3","pKaH1",8.79,45,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"propane, 2-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4109","CC(C)N(CCO)CCO","InChI=1S/C7H17NO2/c1-7(2)8(3-5-9)4-6-10/h7,9-10H,3-6H2,1-2H3","pKaH1",8.58,55,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"propane, 2-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4110","CC(C)CN(CCO)CCO","InChI=1S/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3","pKaH1",9.34,15,"I=0-0.1, extrapolated to I=01","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"propane, 1-(bis-2-hydroxyethyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4110","CC(C)CN(CCO)CCO","InChI=1S/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3","pKaH1",9.19,20,"I=0-0.1, extrapolated to I=01","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"propane, 1-(bis-2-hydroxyethyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4110","CC(C)CN(CCO)CCO","InChI=1S/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3","pKaH1",9.07,25,"I=0-0.1, extrapolated to I=01","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"propane, 1-(bis-2-hydroxyethyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4110","CC(C)CN(CCO)CCO","InChI=1S/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3","pKaH1",8.87,35,"I=0-0.1, extrapolated to I=01","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"propane, 1-(bis-2-hydroxyethyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4110","CC(C)CN(CCO)CCO","InChI=1S/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3","pKaH1",8.64,45,"I=0-0.1, extrapolated to I=01","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"propane, 1-(bis-2-hydroxyethyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4110","CC(C)CN(CCO)CCO","InChI=1S/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3","pKaH1",8.47,55,"I=0-0.1, extrapolated to I=01","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"propane, 1-(bis-2-hydroxyethyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4111","CC(O)CN(CCO)C(C)(C)C","InChI=1S/C9H21NO2/c1-8(12)7-10(5-6-11)9(2,3)4/h8,11-12H,5-7H2,1-4H3","pKaH1",9.2,25,"I=0.06","E3bg","Uncertain","P18",,,"propane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4111","CC(O)CN(CCO)C(C)(C)C","InChI=1S/C9H21NO2/c1-8(12)7-10(5-6-11)9(2,3)4/h8,11-12H,5-7H2,1-4H3","pKaH1",9,31,"I=0.06","E3bg","Uncertain","P18",,,"propane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4111","CC(O)CN(CCO)C(C)(C)C","InChI=1S/C9H21NO2/c1-8(12)7-10(5-6-11)9(2,3)4/h8,11-12H,5-7H2,1-4H3","pKaH1",8.8,40,"I=0.06","E3bg","Uncertain","P18",,,"propane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4111","CC(O)CN(CCO)C(C)(C)C","InChI=1S/C9H21NO2/c1-8(12)7-10(5-6-11)9(2,3)4/h8,11-12H,5-7H2,1-4H3","pKaH1",8.2,58,"I=0.06","E3bg","Uncertain","P18",,,"propane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4112","CC(O)CN(CCCO)C(C)(C)C","InChI=1S/C10H23NO2/c1-9(13)8-11(6-5-7-12)10(2,3)4/h9,12-13H,5-8H2,1-4H3","pKaH1",9.4,25,"I=0.06","E3bg","Uncertain","P18",,,"propane, 1-(N-t-butyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4112","CC(O)CN(CCCO)C(C)(C)C","InChI=1S/C10H23NO2/c1-9(13)8-11(6-5-7-12)10(2,3)4/h9,12-13H,5-8H2,1-4H3","pKaH1",8.8,39,"I=0.06","E3bg","Uncertain","P18",,,"propane, 1-(N-t-butyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4112","CC(O)CN(CCCO)C(C)(C)C","InChI=1S/C10H23NO2/c1-9(13)8-11(6-5-7-12)10(2,3)4/h9,12-13H,5-8H2,1-4H3","pKaH1",8.3,58,"I=0.06","E3bg","Uncertain","P18",,,"propane, 1-(N-t-butyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4113","CCCC(=O)OC(C)CN(C)C","InChI=1S/C9H19NO2/c1-5-6-9(11)12-8(2)7-10(3)4/h8H,5-7H2,1-4H3","pKaH1",8.27,25,"C=1-2x10-3M","E3ag","Approximate","T4",,,"propane, 2-butyryloxy-1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4114","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH1",9.72,25,"I=0.040 to 0.35","E3bg","Reliable","P44",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4114","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH2",6.607,25,"I=0.040 to 0.35","E3bg","Reliable","P44",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4114","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH1",9.91,25,"I=0.5(KNO3), ""mixed"" constants","E3bg","Approximate","V1",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4114","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH2",7.06,25,"I=0.5(KNO3), ""mixed"" constants","E3bg","Approximate","V1",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4114","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH1",10.298,10,"I=0.01-2.00(NaClO4)","E3bg","Approximate","N14",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4114","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH2",7.051,10,"I=0.01-2.00(NaClO4)","E3bg","Approximate","N14",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4114","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH1",9.817,25,"I=0.01-2.00(NaClO4)","E3bg","Approximate","N14",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4114","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH2",6.607,25,"I=0.01-2.00(NaClO4)","E3bg","Approximate","N14",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4114","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH1",9.436,40,"I=0.01-2.00(NaClO4)","E3bg","Approximate","N14",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4114","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH2",6.235,40,"I=0.01-2.00(NaClO4)","E3bg","Approximate","N14",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4114","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH1",9.084,50,"I=0.01-2.00(NaClO4)","E3bg","Approximate","N14",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4114","CC(N)CN","InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3","pKaH2",5.9,50,"I=0.01-2.00(NaClO4)","E3bg","Approximate","N14",,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4115","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH1",10.55,25,"I=0.5(KNO3). ""mixed"" constants","E3bg","Approximate","V1",,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4115","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH2",8.88,25,"I=0.5(KNO3). ""mixed"" constants","E3bg","Approximate","V1",,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4115","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH1",10.51,25,"I=0.03-2.0(NaClO4)","E3bg","Approximate","N11",,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4115","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH2",8.48,25,"I=0.03-2.0(NaClO4)","E3bg","Approximate","N11",,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4115","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH1",10.64,15,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4115","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH2",8.65,15,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4115","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH1",10.48,20,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4115","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH2",8.54,20,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4115","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH1",10.34,25,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4115","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH2",8.44,25,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4115","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH1",10.22,30,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4115","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH2",8.23,30,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4115","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH1",10.13,35,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4115","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH2",8.12,35,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4115","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH1",9.97,45,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4115","NCCCN","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","pKaH2",7.88,45,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4116","NCC(CN)CN","InChI=1S/C4H13N3/c5-1-4(2-6)3-7/h4H,1-3,5-7H2","pKaH1",10.38,20,"I=0.1(NaNO3) Insufficient details",,"Uncertain","A34",,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4116","NCC(CN)CN","InChI=1S/C4H13N3/c5-1-4(2-6)3-7/h4H,1-3,5-7H2","pKaH2",8.56,20,"I=0.1(NaNO3) Insufficient details",,"Uncertain","A34",,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4116","NCC(CN)CN","InChI=1S/C4H13N3/c5-1-4(2-6)3-7/h4H,1-3,5-7H2","pKaH3",6.43,20,"I=0.1(NaNO3) Insufficient details",,"Uncertain","A34",,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4117","NCC(CN)(CN)CN","InChI=1S/C5H16N4/c6-1-5(2-7,3-8)4-9/h1-4,6-9H2","pKaH1",9.89,25,"I=0.1(KNO3), C=0.006M, concentration constants","E3bg","Approximate","Z9",,,"propane, 1,3-diamino-2,2-bisaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4117","NCC(CN)(CN)CN","InChI=1S/C5H16N4/c6-1-5(2-7,3-8)4-9/h1-4,6-9H2","pKaH2",8.17,25,"I=0.1(KNO3), C=0.006M, concentration constants","E3bg","Approximate","Z9",,,"propane, 1,3-diamino-2,2-bisaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4117","NCC(CN)(CN)CN","InChI=1S/C5H16N4/c6-1-5(2-7,3-8)4-9/h1-4,6-9H2","pKaH3",5.67,25,"I=0.1(KNO3), C=0.006M, concentration constants","E3bg","Approximate","Z9",,,"propane, 1,3-diamino-2,2-bisaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4117","NCC(CN)(CN)CN","InChI=1S/C5H16N4/c6-1-5(2-7,3-8)4-9/h1-4,6-9H2","pKaH4",3.03,25,"I=0.1(KNO3), C=0.006M, concentration constants","E3bg","Approximate","Z9",,,"propane, 1,3-diamino-2,2-bisaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4118","CC(C)(N)CN","InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3","pKaH1",9.82,25,"I=0.02-2.0(NaClO4)","E","Approximate","N8",,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4118","CC(C)(N)CN","InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3","pKaH2",6.246,25,"I=0.02-2.0(NaClO4)","E","Approximate","N8",,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4118","CC(C)(N)CN","InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3","pKaH1",9.42,25,"I=0.040 to 0.35","E3bg","Approximate","P44",,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4118","CC(C)(N)CN","InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3","pKaH2",6.178,25,"I=0.040 to 0.35","E3bg","Approximate","P44",,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4119","CCOP(=O)(CCCN(CC)CC)OCC","InChI=1S/C11H26NO3P/c1-5-12(6-2)10-9-11-16(13,14-7-3)15-8-4/h5-11H2,1-4H3","pKaH1",9.35,25,"C=0.0025M","E3bg","Approximate","A3",,,"propane, 1-diethoxyphosphinyl-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4120","CCOP(=O)(OCC)OCCCN(CC)CC","InChI=1S/C11H26NO4P/c1-5-12(6-2)10-9-11-16-17(13,14-7-3)15-8-4/h5-11H2,1-4H3","pKaH1",9.4,25,"C=0.0025M","E3bg","Approximate","A3",,,"propane, 1-diethoxyphosphinyloxy-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4121","OCC(CO)(CO)NCC(O)O","InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2","pKaH1",6.9314,0,"(m), m=I=0.009-0.10, extrapolation to m=0","E1e","Reliable","P1",,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4121","OCC(CO)(CO)NCC(O)O","InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2","pKaH1",6.8344,5,"(m), m=I=0.009-0.10, extrapolation to m=0","E1e","Reliable","P1",,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4121","OCC(CO)(CO)NCC(O)O","InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2","pKaH1",6.7429,10,"(m), m=I=0.009-0.10, extrapolation to m=0","E1e","Reliable","P1",,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4121","OCC(CO)(CO)NCC(O)O","InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2","pKaH1",6.6536,15,"(m), m=I=0.009-0.10, extrapolation to m=0","E1e","Reliable","P1",,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4121","OCC(CO)(CO)NCC(O)O","InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2","pKaH1",6.5665,20,"(m), m=I=0.009-0.10, extrapolation to m=0","E1e","Reliable","P1",,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4121","OCC(CO)(CO)NCC(O)O","InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2","pKaH1",6.4835,25,"(m), m=I=0.009-0.10, extrapolation to m=0","E1e","Reliable","P1",,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4121","OCC(CO)(CO)NCC(O)O","InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2","pKaH1",6.4013,30,"(m), m=I=0.009-0.10, extrapolation to m=0","E1e","Reliable","P1",,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4121","OCC(CO)(CO)NCC(O)O","InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2","pKaH1",6.3212,35,"(m), m=I=0.009-0.10, extrapolation to m=0","E1e","Reliable","P1",,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4121","OCC(CO)(CO)NCC(O)O","InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2","pKaH1",6.2441,40,"(m), m=I=0.009-0.10, extrapolation to m=0","E1e","Reliable","P1",,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4121","OCC(CO)(CO)NCC(O)O","InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2","pKaH1",6.169,45,"(m), m=I=0.009-0.10, extrapolation to m=0","E1e","Reliable","P1",,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4121","OCC(CO)(CO)NCC(O)O","InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2","pKaH1",6.0959,50,"(m), m=I=0.009-0.10, extrapolation to m=0","E1e","Reliable","P1",,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4121","OCC(CO)(CO)NCC(O)O","InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2","pKaH1",6.46,25,"C=0.01M","E3bg","Approximate","L19","Thermodynamic quantities are derived from the results",,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4122","OCCNC(CO)(CO)CO","InChI=1S/C6H15NO4/c8-2-1-7-6(3-9,4-10)5-11/h7-11H,1-5H2","pKaH1",7.83,25,"C=0.01M","E3bg","Approximate","L19",,,"propane, 1,3-dihydroxy-2-(2-hydroxyethyl)amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4123","CN(C)CC(C)(C)C","InChI=1S/C7H17N/c1-7(2,3)6-8(4)5/h6H2,1-5H3","pKaH1",9.75,25,,"E",,"P50",,,"propane, 1-dimethylamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4124","CN(C)CCCO","InChI=1S/C5H13NO/c1-6(2)4-3-5-7/h7H,3-5H2,1-2H3","pKaH1",9.3,"not_stated",,"E","Uncertain","G37",,,"propane, 1-dimethylamino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4125","COCCCN(C)C","InChI=1S/C6H15NO/c1-7(2)5-4-6-8-3/h4-6H2,1-3H3","pKaH1",9.36,25,"C=0.05M","E3bg","Approximate","L35",,,"propane, 1-dimethylamino-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4126","CCC(=O)OC(C)CN(C)C","InChI=1S/C8H17NO2/c1-5-8(10)11-7(2)6-9(3)4/h7H,5-6H2,1-4H3","pKaH1",8.26,25,"C=1-3x10-3M","E3ag","Approximate","T4",,,"1-dimethylamino-2-propionyloxy- Propane","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4127","CCCN(CCC)CCC","InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3","pKaH1",10.66,25,,"E3b","Approximate","C16",,,"propane, dipropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4128","C=CC(C)(C)NC(C)(C)C=C","InChI=1S/C10H19N/c1-7-9(3,4)11-10(5,6)8-2/h7-8,11H,1-2H2,3-6H3","pKaH1",10.1,25,"Insufficient details",,"Uncertain","H30",,,"propane, 2-ethenyl-2-(1,1-dimethylallyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4129","CCN(CCO)CC(C)O","InChI=1S/C7H17NO2/c1-3-8(4-5-9)6-7(2)10/h7,9-10H,3-6H2,1-2H3","pKaH1",8.9,25,"I=0.06","E3bg","Uncertain","P18",,,"propane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4129","CCN(CCO)CC(C)O","InChI=1S/C7H17NO2/c1-3-8(4-5-9)6-7(2)10/h7,9-10H,3-6H2,1-2H3","pKaH1",8.75,31,"I=0.06","E3bg","Uncertain","P18",,,"propane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4129","CCN(CCO)CC(C)O","InChI=1S/C7H17NO2/c1-3-8(4-5-9)6-7(2)10/h7,9-10H,3-6H2,1-2H3","pKaH1",8.4,39,"I=0.06","E3bg","Uncertain","P18",,,"propane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4129","CCN(CCO)CC(C)O","InChI=1S/C7H17NO2/c1-3-8(4-5-9)6-7(2)10/h7,9-10H,3-6H2,1-2H3","pKaH1",8.45,44.5,"I=0.06","E3bg","Uncertain","P18",,,"propane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4129","CCN(CCO)CC(C)O","InChI=1S/C7H17NO2/c1-3-8(4-5-9)6-7(2)10/h7,9-10H,3-6H2,1-2H3","pKaH1",8.1,58,"I=0.06","E3bg","Uncertain","P18",,,"propane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4130","C#CC(C)(C)NC(C)(C)C=C","InChI=1S/C10H17N/c1-7-9(3,4)11-10(5,6)8-2/h1,8,11H,2H2,3-6H3","pKaH1",8.2,25,"Insufficient details",,"Uncertain","H30",,,"propane, 2-ethynyl-2-(1,1-dimethylallyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4131","C#CC(C)(C)NC(C)(C)C#C","InChI=1S/C10H15N/c1-7-9(3,4)11-10(5,6)8-2/h1-2,11H,3-6H3","pKaH1",6.45,25,"Insufficient details",,"Uncertain","H30",,,"propane, 2-ethynyl-2-(1,1-dimethylpropargyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4132","C#CC(C)(C)N(C)C(C)(C)C#C","InChI=1S/C11H17N/c1-8-10(3,4)12(7)11(5,6)9-2/h1-2H,3-7H3","pKaH1",6.65,25,"Insufficient details",,"Uncertain","H30",,,"propane, 2-ethynyl-2-[(1,1-dimethylpropargyl)-N-methyl]amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4132a","CC(O)CN(C)CCO","InChI=1S/C6H15NO2/c1-6(9)5-7(2)3-4-8/h6,8-9H,3-5H2,1-2H3","pKaH1",8.7,25,"I=0.06","E3bg","Uncertain","P18",,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4132a","CC(O)CN(C)CCO","InChI=1S/C6H15NO2/c1-6(9)5-7(2)3-4-8/h6,8-9H,3-5H2,1-2H3","pKaH1",8.1,39,"I=0.06","E3bg","Uncertain","P18",,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4132a","CC(O)CN(C)CCO","InChI=1S/C6H15NO2/c1-6(9)5-7(2)3-4-8/h6,8-9H,3-5H2,1-2H3","pKaH1",8.15,40,"I=0.06","E3bg","Uncertain","P18",,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4132a","CC(O)CN(C)CCO","InChI=1S/C6H15NO2/c1-6(9)5-7(2)3-4-8/h6,8-9H,3-5H2,1-2H3","pKaH1",7.8,57,"I=0.06","E3bg","Uncertain","P18",,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4132a","CC(O)CN(C)CCO","InChI=1S/C6H15NO2/c1-6(9)5-7(2)3-4-8/h6,8-9H,3-5H2,1-2H3","pKaH1",7.7,58,"I=0.06","E3bg","Uncertain","P18",,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4133","CCCN(CCO)CC(C)O","InChI=1S/C8H19NO2/c1-3-4-9(5-6-10)7-8(2)11/h8,10-11H,3-7H2,1-2H3","pKaH1",8.9,25,"I=0.06","E3bg","Uncertain","P18",,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4133","CCCN(CCO)CC(C)O","InChI=1S/C8H19NO2/c1-3-4-9(5-6-10)7-8(2)11/h8,10-11H,3-7H2,1-2H3","pKaH1",8.6,31,"I=0.06","E3bg","Uncertain","P18",,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4133","CCCN(CCO)CC(C)O","InChI=1S/C8H19NO2/c1-3-4-9(5-6-10)7-8(2)11/h8,10-11H,3-7H2,1-2H3","pKaH1",8.4,40,"I=0.06","E3bg","Uncertain","P18",,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4133","CCCN(CCO)CC(C)O","InChI=1S/C8H19NO2/c1-3-4-9(5-6-10)7-8(2)11/h8,10-11H,3-7H2,1-2H3","pKaH1",8,58,"I=0.06","E3bg","Uncertain","P18",,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4134","CCCN(CCCO)CC(C)O","InChI=1S/C9H21NO2/c1-3-5-10(6-4-7-11)8-9(2)12/h9,11-12H,3-8H2,1-2H3","pKaH1",8.9,25,"I=0.06","E3bg","Uncertain","P18",,,"propane, 2-hydroxy-1-(2-hydroxypropyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4134","CCCN(CCCO)CC(C)O","InChI=1S/C9H21NO2/c1-3-5-10(6-4-7-11)8-9(2)12/h9,11-12H,3-8H2,1-2H3","pKaH1",8.4,39,"I=0.06","E3bg","Uncertain","P18",,,"propane, 2-hydroxy-1-(2-hydroxypropyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4134","CCCN(CCCO)CC(C)O","InChI=1S/C9H21NO2/c1-3-5-10(6-4-7-11)8-9(2)12/h9,11-12H,3-8H2,1-2H3","pKaH1",8.1,58,"I=0.06","E3bg","Uncertain","P18",,,"propane, 2-hydroxy-1-(2-hydroxypropyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4135","CC(C)=NO","InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3","pKaH1",1.92,20,"Computed from eqm. hydrolysis data of Olander, Z. Physik. Chem., 129, 1(1927)","Analysis","Uncertain","C25",,,"propane, 2-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4136","CC(C)NC(C)C","InChI=1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3","pKaH1",11.2,25,,"E3bg","Approximate","C16",,,"propane, 2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4137","CCCNCCNCCNC(C)C","InChI=1S/C10H25N3/c1-4-5-11-6-7-12-8-9-13-10(2)3/h10-13H,4-9H2,1-3H3","pKaH1",10.21,20,"C=0.001-0.008M, extrapolated to I=0","E3bg","Approximate","G3",,,"propane, 2-(2-propylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4137","CCCNCCNCCNC(C)C","InChI=1S/C10H25N3/c1-4-5-11-6-7-12-8-9-13-10(2)3/h10-13H,4-9H2,1-3H3","pKaH2",9.01,20,"C=0.001-0.008M, extrapolated to I=0","E3bg","Approximate","G3",,,"propane, 2-(2-propylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4137","CCCNCCNCCNC(C)C","InChI=1S/C10H25N3/c1-4-5-11-6-7-12-8-9-13-10(2)3/h10-13H,4-9H2,1-3H3","pKaH3",3.92,20,"C=0.001-0.008M, extrapolated to I=0","E3bg","Approximate","G3",,,"propane, 2-(2-propylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4138","NCC(Cl)=C(Cl)Cl","InChI=1S/C3H4Cl3N/c4-2(1-7)3(5)6/h1,7H2","pKb",6.72,22,,"E3bg","Approximate","R19",,,"prop-2-ene, 1-amino-2,3,3-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp4139","C#CCN(CC)CC","InChI=1S/C7H13N/c1-4-7-8(5-2)6-3/h1H,5-7H2,2-3H3","pKaH1",7.97,25,"C=0.003-0.008M","E3bg","Approximate","K37",,,"prop-2-yne, diethylamino-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp4140","C#CCN(C)C","InChI=1S/C5H9N/c1-4-5-6(2)3/h1H,5H2,2-3H3","pKaH1",7.45,25,"C=0.003-0.008M","E3bg","Approximate","K37",,,"prop-2-yne, dimethylamino-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp4141","CC(=O)OCCCCN(C)C","InChI=1S/C8H17NO2/c1-8(10)11-7-5-4-6-9(2)3/h4-7H2,1-3H3","pKaH1",9.35,"not_stated",,"E","Uncertain","G37",,,"butane, 1-acetoxy-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4142","CC(C)C(C)(O)C(=N)N","InChI=1S/C6H14N2O/c1-4(2)6(3,9)5(7)8/h4,9H,1-3H3,(H3,7,8)","pKaH1",11.6,25,"I=0.1(KCl), ""mixed"" constant","E3bg, R3h","Approximate","G24",,,"butane, 2-amidino-2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4142","CC(C)C(C)(O)C(=N)N","InChI=1S/C6H14N2O/c1-4(2)6(3,9)5(7)8/h4,9H,1-3H3,(H3,7,8)","pKa1",13.26,25,"I=0.1(KCl), ""mixed"" constant","E3bg, R3h","Uncertain","G24",,,"butane, 2-amidino-2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp4143","CCCCN","InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3","pKaH1",11.568,0,"(m), I=0.05 to 0.20, m=0.01-0.045","E2c","Approximate","C33","Thermodynamic quantities are derived from the results",,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4143","CCCCN","InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3","pKaH1",11.177,10,"(m), I=0.05 to 0.20, m=0.01-0.045","E2c","Approximate","C33","Thermodynamic quantities are derived from the results",,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4143","CCCCN","InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3","pKaH1",10.812,20,"(m), I=0.05 to 0.20, m=0.01-0.045","E2c","Approximate","C33","Thermodynamic quantities are derived from the results",,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4143","CCCCN","InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3","pKaH1",10.471,30,"(m), I=0.05 to 0.20, m=0.01-0.045","E2c","Approximate","C33","Thermodynamic quantities are derived from the results",,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4143","CCCCN","InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3","pKaH1",10.15,40,"(m), I=0.05 to 0.20, m=0.01-0.045","E2c","Approximate","C33","Thermodynamic quantities are derived from the results",,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4143","CCCCN","InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3","pKaH1",9.85,50,"(m), I=0.05 to 0.20, m=0.01-0.045","E2c","Approximate","C33","Thermodynamic quantities are derived from the results",,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4143","CCCCN","InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3","pKaH1",10.77,20,"C=0.05M, I<0.04","E3bh","Approximate","A30",,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4143","CCCCN","InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3","pKaH1",10.998,15,"Rate of removal of, from Cl from beta-chloroisobutyric acid","CAT, KIN","Approximate","D12",,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4143","CCCCN","InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3","pKaH1",10.653,25,"Rate of removal of, from Cl from beta-chloroisobutyric acid","CAT, KIN","Approximate","D12",,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4143","CCCCN","InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3","pKaH1",10.351,35,"Rate of removal of, from Cl from beta-chloroisobutyric acid","CAT, KIN","Approximate","D12",,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4144","CCC(CNCCN)(CNCCN)CNCCN","InChI=1S/C12H32N6/c1-2-12(9-16-6-3-13,10-17-7-4-14)11-18-8-5-15/h16-18H,2-11,13-15H2,1H3","pKaH1",10.39,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values","E3bg","Uncertain","G31",,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4144","CCC(CNCCN)(CNCCN)CNCCN","InChI=1S/C12H32N6/c1-2-12(9-16-6-3-13,10-17-7-4-14)11-18-8-5-15/h16-18H,2-11,13-15H2,1H3","pKaH2",9.56,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values","E3bg","Uncertain","G31",,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4144","CCC(CNCCN)(CNCCN)CNCCN","InChI=1S/C12H32N6/c1-2-12(9-16-6-3-13,10-17-7-4-14)11-18-8-5-15/h16-18H,2-11,13-15H2,1H3","pKaH3",8.79,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values","E3bg","Uncertain","G31",,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4144","CCC(CNCCN)(CNCCN)CNCCN","InChI=1S/C12H32N6/c1-2-12(9-16-6-3-13,10-17-7-4-14)11-18-8-5-15/h16-18H,2-11,13-15H2,1H3","pKaH4",6.54,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values","E3bg","Uncertain","G31",,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4144","CCC(CNCCN)(CNCCN)CNCCN","InChI=1S/C12H32N6/c1-2-12(9-16-6-3-13,10-17-7-4-14)11-18-8-5-15/h16-18H,2-11,13-15H2,1H3","pKaH5",4.25,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values","E3bg","Uncertain","G31",,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4144","CCC(CNCCN)(CNCCN)CNCCN","InChI=1S/C12H32N6/c1-2-12(9-16-6-3-13,10-17-7-4-14)11-18-8-5-15/h16-18H,2-11,13-15H2,1H3","pKaH6",1.5,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values","E3bg","Uncertain","G31",,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4145","NCCCCO","InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2","pKaH1",10.38,20,"C=0.05M, I<0.04","E3bh","Approximate","A30",,,"butane, 1-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4146","CCC(N)CO","InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3","pKaH1",10.353,0,"(m), I=0.10 to 0.40","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4146","CCC(N)CO","InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3","pKaH1",9.999,10,"(m), I=0.10 to 0.40","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4146","CCC(N)CO","InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3","pKaH1",9.672,20,"(m), I=0.10 to 0.40","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4146","CCC(N)CO","InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3","pKaH1",9.365,30,"(m), I=0.10 to 0.40","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4146","CCC(N)CO","InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3","pKaH1",9.077,40,"(m), I=0.10 to 0.40","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4146","CCC(N)CO","InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3","pKaH1",8.808,50,"(m), I=0.10 to 0.40","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4146","CCC(N)CO","InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3","pKaH1",8.555,60,"(m), I=0.10 to 0.40","E2b","Reliable","T19","Thermodynamic quantities are derived from the results",,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4147","CCCCNC(N)CC","InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3","pKaH1",10.94,15,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4147","CCCCNC(N)CC","InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3","pKaH2",8.83,15,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4147","CCCCNC(N)CC","InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3","pKaH1",10.83,20,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4147","CCCCNC(N)CC","InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3","pKaH2",8.74,20,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4147","CCCCNC(N)CC","InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3","pKaH1",10.66,25,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4147","CCCCNC(N)CC","InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3","pKaH2",8.58,25,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4147","CCCCNC(N)CC","InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3","pKaH1",10.38,30,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4147","CCCCNC(N)CC","InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3","pKaH2",8.41,30,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4147","CCCCNC(N)CC","InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3","pKaH1",10.36,35,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4147","CCCCNC(N)CC","InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3","pKaH2",8.35,35,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4147","CCCCNC(N)CC","InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3","pKaH1",10.13,45,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4147","CCCCNC(N)CC","InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3","pKaH2",8.05,45,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4148","CCCCN(CCCC)CCCN","InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3","pKaH1",10.78,15,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, aminopropyl-N-(n-butyl)amino-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp4148","CCCCN(CCCC)CCCN","InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3","pKaH2",8.75,15,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, aminopropyl-N-(n-butyl)amino-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp4148","CCCCN(CCCC)CCCN","InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3","pKaH1",10.6,20,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, aminopropyl-N-(n-butyl)amino-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp4148","CCCCN(CCCC)CCCN","InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3","pKaH2",8.45,20,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, aminopropyl-N-(n-butyl)amino-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp4148","CCCCN(CCCC)CCCN","InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3","pKaH1",10.43,25,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, aminopropyl-N-(n-butyl)amino-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp4148","CCCCN(CCCC)CCCN","InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3","pKaH2",8.35,25,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, aminopropyl-N-(n-butyl)amino-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp4148","CCCCN(CCCC)CCCN","InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3","pKaH1",10.33,30,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, aminopropyl-N-(n-butyl)amino-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp4148","CCCCN(CCCC)CCCN","InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3","pKaH2",8.24,30,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, aminopropyl-N-(n-butyl)amino-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp4148","CCCCN(CCCC)CCCN","InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3","pKaH1",10.25,35,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, aminopropyl-N-(n-butyl)amino-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp4148","CCCCN(CCCC)CCCN","InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3","pKaH2",8.11,35,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, aminopropyl-N-(n-butyl)amino-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp4148","CCCCN(CCCC)CCCN","InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3","pKaH1",10.04,45,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, aminopropyl-N-(n-butyl)amino-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp4148","CCCCN(CCCC)CCCN","InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3","pKaH2",7.86,45,"Insufficient details, I=0",,"Uncertain","T22","Thermodynamic quantities are derived from the results",,"butane, aminopropyl-N-(n-butyl)amino-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp4149","CCCCN(CCO)CCO","InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3","pKaH1",9.1,15,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"butane, 1-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4149","CCCCN(CCO)CCO","InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3","pKaH1",8.99,20,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"butane, 1-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4149","CCCCN(CCO)CCO","InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3","pKaH1",8.89,25,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"butane, 1-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4149","CCCCN(CCO)CCO","InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3","pKaH1",8.67,35,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"butane, 1-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4149","CCCCN(CCO)CCO","InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3","pKaH1",8.48,45,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"butane, 1-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4149","CCCCN(CCO)CCO","InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3","pKaH1",8.29,55,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"butane, 1-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4150","CCC(C)NC(C)CC","InChI=1S/C8H19N/c1-5-7(3)9-8(4)6-2/h7-9H,5-6H2,1-4H3","pKaH1",10.91,25,,"E3b","Approximate","C16",,,"butane, 2-sec-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4151","CCC(C)NCCNC(C)CC","InChI=1S/C10H24N2/c1-5-9(3)11-7-8-12-10(4)6-2/h9-12H,5-8H2,1-4H3","pKaH1",10.18,20,"C=0.001-0.010M, extrapolated to I=0","E3bg","Approximate","G3",,,"butane, 2-[2-(2-butylamino)ethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4151","CCC(C)NCCNC(C)CC","InChI=1S/C10H24N2/c1-5-9(3)11-7-8-12-10(4)6-2/h9-12H,5-8H2,1-4H3","pKaH2",9.08,20,"C=0.001-0.010M, extrapolated to I=0","E3bg","Approximate","G3",,,"butane, 2-[2-(2-butylamino)ethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4151","CCC(C)NCCNC(C)CC","InChI=1S/C10H24N2/c1-5-9(3)11-7-8-12-10(4)6-2/h9-12H,5-8H2,1-4H3","pKaH3",3.6,20,"C=0.001-0.010M, extrapolated to I=0","E3bg","Approximate","G3",,,"butane, 2-[2-(2-butylamino)ethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4152","CCC(O)CN(CC(O)CC)C(C)(C)C","InChI=1S/C12H27NO2/c1-6-10(14)8-13(12(3,4)5)9-11(15)7-2/h10-11,14-15H,6-9H2,1-5H3","pKaH1",9.6,25,"I=0.06","E3bg","Uncertain","P18",,,"butane, 1-(N-t-butyl-2-hydroxybutyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4152","CCC(O)CN(CC(O)CC)C(C)(C)C","InChI=1S/C12H27NO2/c1-6-10(14)8-13(12(3,4)5)9-11(15)7-2/h10-11,14-15H,6-9H2,1-5H3","pKaH1",9,39,"I=0.06","E3bg","Uncertain","P18",,,"butane, 1-(N-t-butyl-2-hydroxybutyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4152","CCC(O)CN(CC(O)CC)C(C)(C)C","InChI=1S/C12H27NO2/c1-6-10(14)8-13(12(3,4)5)9-11(15)7-2/h10-11,14-15H,6-9H2,1-5H3","pKaH1",8.5,58,"I=0.06","E3bg","Uncertain","P18",,,"butane, 1-(N-t-butyl-2-hydroxybutyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4153","CCC(O)CN(CCO)C(C)(C)C","InChI=1S/C10H23NO2/c1-5-9(13)8-11(6-7-12)10(2,3)4/h9,12-13H,5-8H2,1-4H3","pKaH1",9.4,25,"I=0.06","E3bg","Uncertain","P18",,,"butane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4153","CCC(O)CN(CCO)C(C)(C)C","InChI=1S/C10H23NO2/c1-5-9(13)8-11(6-7-12)10(2,3)4/h9,12-13H,5-8H2,1-4H3","pKaH1",8.8,39,"I=0.06","E3bg","Uncertain","P18",,,"butane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4153","CCC(O)CN(CCO)C(C)(C)C","InChI=1S/C10H23NO2/c1-5-9(13)8-11(6-7-12)10(2,3)4/h9,12-13H,5-8H2,1-4H3","pKaH1",8.3,58,"I=0.06","E3bg","Uncertain","P18",,,"butane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4153","CCC(O)CN(CCO)C(C)(C)C","InChI=1S/C10H23NO2/c1-5-9(13)8-11(6-7-12)10(2,3)4/h9,12-13H,5-8H2,1-4H3","pKaH1",8,68,"I=0.06","E3bg","Uncertain","P18",,,"butane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4154","CCC(O)CN(CC(C)O)C(C)(C)C","InChI=1S/C11H25NO2/c1-6-10(14)8-12(7-9(2)13)11(3,4)5/h9-10,13-14H,6-8H2,1-5H3","pKaH1",9.5,25,"I=0.06","E3bg","Uncertain","P18",,,"butane, 1-(N-t-butyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4154","CCC(O)CN(CC(C)O)C(C)(C)C","InChI=1S/C11H25NO2/c1-6-10(14)8-12(7-9(2)13)11(3,4)5/h9-10,13-14H,6-8H2,1-5H3","pKaH1",8.9,39,"I=0.06","E3bg","Uncertain","P18",,,"butane, 1-(N-t-butyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4154","CCC(O)CN(CC(C)O)C(C)(C)C","InChI=1S/C11H25NO2/c1-6-10(14)8-12(7-9(2)13)11(3,4)5/h9-10,13-14H,6-8H2,1-5H3","pKaH1",8.4,58,"I=0.06","E3bg","Uncertain","P18",,,"butane, 1-(N-t-butyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4155","CCCCNC(C)C#N","InChI=1S/C7H14N2/c1-3-4-5-9-7(2)6-8/h7,9H,3-5H2,1-2H3","pKaH1",8.3,20,"C=0.1M","E3bg","Approximate","G18",,,"butane, 1-(2-cyano)ethylamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4156","CCC(N)CN","InChI=1S/C4H12N2/c1-2-4(6)3-5/h4H,2-3,5-6H2,1H3","pKaH1",9.388,25,"I=0.040 to 0.35","E3bg","Reliable","P44",,,"butane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4156","CCC(N)CN","InChI=1S/C4H12N2/c1-2-4(6)3-5/h4H,2-3,5-6H2,1H3","pKaH2",6.399,25,"I=0.040 to 0.35","E3bg","Reliable","P44",,,"butane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4157","CC(N)CCN","InChI=1S/C4H12N2/c1-4(6)2-3-5/h4H,2-3,5-6H2,1H3","pKaH1",10.5,25,"I=0.03-2.0(NaClO4)","E3bg","Approximate","N11",,,"butane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4157","CC(N)CCN","InChI=1S/C4H12N2/c1-4(6)2-3-5/h4H,2-3,5-6H2,1H3","pKaH2",8.42,25,"I=0.03-2.0(NaClO4)","E3bg","Approximate","N11",,,"butane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4158","NCCCCN","InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2","pKaH1",10.804,25,"I=0.5(KNO3), C=0.007M, ""mixed"" constants","E3bg","Approximate","B13",,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4158","NCCCCN","InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2","pKaH2",9.634,25,"I=0.5(KNO3), C=0.007M, ""mixed"" constants","E3bg","Approximate","B13",,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4159","CC(C)(N)C(C)(C)N","InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3","pKaH1",10.4,0,"I=0.1(KNO3)","E3dg","Uncertain","P42",,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4159","CC(C)(N)C(C)(C)N","InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3","pKaH2",6.9,0,"I=0.1(KNO3)","E3dg","Uncertain","P42",,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4159","CC(C)(N)C(C)(C)N","InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3","pKaH1",10.18,10,"I=0.1(KNO3)","E3dg","Uncertain","P42",,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4159","CC(C)(N)C(C)(C)N","InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3","pKaH2",6.7,10,"I=0.1(KNO3)","E3dg","Uncertain","P42",,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4159","CC(C)(N)C(C)(C)N","InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3","pKaH1",9.88,20,"I=0.1(KNO3)","E3dg","Uncertain","P42",,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4159","CC(C)(N)C(C)(C)N","InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3","pKaH2",6.4,20,"I=0.1(KNO3)","E3dg","Uncertain","P42",,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4159","CC(C)(N)C(C)(C)N","InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3","pKaH1",9.7,30,"I=0.1(KNO3)","E3dg","Uncertain","P42",,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4159","CC(C)(N)C(C)(C)N","InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3","pKaH2",6.25,30,"I=0.1(KNO3)","E3dg","Uncertain","P42",,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4159","CC(C)(N)C(C)(C)N","InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3","pKaH1",9.56,40,"I=0.1(KNO3)","E3dg","Uncertain","P42",,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4159","CC(C)(N)C(C)(C)N","InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3","pKaH2",6.1,40,"I=0.1(KNO3)","E3dg","Uncertain","P42",,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4160","CCC(N)(CC)CN","InChI=1S/C6H16N2/c1-3-6(8,4-2)5-7/h3-5,7-8H2,1-2H3","pKaH1",10.08,,,"E3b",,"K20",,,"butane, 1,2-diamino-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4160","CCC(N)(CC)CN","InChI=1S/C6H16N2/c1-3-6(8,4-2)5-7/h3-5,7-8H2,1-2H3","pKaH2",6.62,,,"E3b",,"K20",,,"butane, 1,2-diamino-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4161","CCCCN(CCCC)CCCC","InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3","pKb",5.4,,,,,"P51",,,"butane, 1-dibutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp4162","CN(C)CCCCO","InChI=1S/C6H15NO/c1-7(2)5-3-4-6-8/h8H,3-6H2,1-2H3","pKaH1",9.55,"not_stated",,"E","Uncertain","G37",,,"butane, 1-dimethylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4163","CCC(O)CN(CC)CC(O)CC","InChI=1S/C10H23NO2/c1-4-9(12)7-11(6-3)8-10(13)5-2/h9-10,12-13H,4-8H2,1-3H3","pKaH1",9.2,25,"I=0.06","E3bg","Uncertain","P18",,,"butane, 1-(N-ethyl-2-hydroxybutyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4163","CCC(O)CN(CC)CC(O)CC","InChI=1S/C10H23NO2/c1-4-9(12)7-11(6-3)8-10(13)5-2/h9-10,12-13H,4-8H2,1-3H3","pKaH1",8.7,39,"I=0.06","E3bg","Uncertain","P18",,,"butane, 1-(N-ethyl-2-hydroxybutyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4163","CCC(O)CN(CC)CC(O)CC","InChI=1S/C10H23NO2/c1-4-9(12)7-11(6-3)8-10(13)5-2/h9-10,12-13H,4-8H2,1-3H3","pKaH1",8.4,58,"I=0.06","E3bg","Uncertain","P18",,,"butane, 1-(N-ethyl-2-hydroxybutyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4163","CCC(O)CN(CC)CC(O)CC","InChI=1S/C10H23NO2/c1-4-9(12)7-11(6-3)8-10(13)5-2/h9-10,12-13H,4-8H2,1-3H3","pKaH1",8.2,68,"I=0.06","E3bg","Uncertain","P18",,,"butane, 1-(N-ethyl-2-hydroxybutyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4164","CCC(O)CN(CC)CCO","InChI=1S/C8H19NO2/c1-3-8(11)7-9(4-2)5-6-10/h8,10-11H,3-7H2,1-2H3","pKaH1",9.1,25,"I=0.06","E3bg","Uncertain","P18",,,"butane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4164","CCC(O)CN(CC)CCO","InChI=1S/C8H19NO2/c1-3-8(11)7-9(4-2)5-6-10/h8,10-11H,3-7H2,1-2H3","pKaH1",8.6,39,"I=0.06","E3bg","Uncertain","P18",,,"butane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4164","CCC(O)CN(CC)CCO","InChI=1S/C8H19NO2/c1-3-8(11)7-9(4-2)5-6-10/h8,10-11H,3-7H2,1-2H3","pKaH1",8.2,58,"I=0.06","E3bg","Uncertain","P18",,,"butane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4165","CCC(O)CN(CC)CC(C)O","InChI=1S/C9H21NO2/c1-4-9(12)7-10(5-2)6-8(3)11/h8-9,11-12H,4-7H2,1-3H3","pKaH1",9.2,25,"I=0.06","E3bg","Uncertain","P18",,,"butane, 1-(N-ethyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4165","CCC(O)CN(CC)CC(C)O","InChI=1S/C9H21NO2/c1-4-9(12)7-10(5-2)6-8(3)11/h8-9,11-12H,4-7H2,1-3H3","pKaH1",8.7,39,"I=0.06","E3bg","Uncertain","P18",,,"butane, 1-(N-ethyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4165","CCC(O)CN(CC)CC(C)O","InChI=1S/C9H21NO2/c1-4-9(12)7-10(5-2)6-8(3)11/h8-9,11-12H,4-7H2,1-3H3","pKaH1",8.3,58,"I=0.06","E3bg","Uncertain","P18",,,"butane, 1-(N-ethyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4166","CCCCNCCC(N)=NO","InChI=1S/C7H17N3O/c1-2-3-5-9-6-4-7(8)10-11/h9,11H,2-6H2,1H3,(H2,8,10)","pKaH1",9.6,20,"C=0.1M","E3bg","Approximate","G18",,,"butane, 1-[2-(N-hydroxy)amidinoethyl]amino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4166","CCCCNCCC(N)=NO","InChI=1S/C7H17N3O/c1-2-3-5-9-6-4-7(8)10-11/h9,11H,2-6H2,1H3,(H2,8,10)","pKaH2",3.75,20,"C=0.1M","E3bg","Approximate","G18",,,"butane, 1-[2-(N-hydroxy)amidinoethyl]amino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4167","CCC(O)CN(C)CC(O)CC","InChI=1S/C9H21NO2/c1-4-8(11)6-10(3)7-9(12)5-2/h8-9,11-12H,4-7H2,1-3H3","pKaH1",9,25,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4167","CCC(O)CN(C)CC(O)CC","InChI=1S/C9H21NO2/c1-4-8(11)6-10(3)7-9(12)5-2/h8-9,11-12H,4-7H2,1-3H3","pKaH1",8.9,32,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4167","CCC(O)CN(C)CC(O)CC","InChI=1S/C9H21NO2/c1-4-8(11)6-10(3)7-9(12)5-2/h8-9,11-12H,4-7H2,1-3H3","pKaH1",8.65,28,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4167","CCC(O)CN(C)CC(O)CC","InChI=1S/C9H21NO2/c1-4-8(11)6-10(3)7-9(12)5-2/h8-9,11-12H,4-7H2,1-3H3","pKaH1",8.7,42,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4167","CCC(O)CN(C)CC(O)CC","InChI=1S/C9H21NO2/c1-4-8(11)6-10(3)7-9(12)5-2/h8-9,11-12H,4-7H2,1-3H3","pKaH1",8.3,58.5,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4168","CCCN(CC(O)CC)CC(O)CC","InChI=1S/C11H25NO2/c1-4-7-12(8-10(13)5-2)9-11(14)6-3/h10-11,13-14H,4-9H2,1-3H3","pKaH1",9,25,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4168","CCCN(CC(O)CC)CC(O)CC","InChI=1S/C11H25NO2/c1-4-7-12(8-10(13)5-2)9-11(14)6-3/h10-11,13-14H,4-9H2,1-3H3","pKaH1",8.7,39,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4168","CCCN(CC(O)CC)CC(O)CC","InChI=1S/C11H25NO2/c1-4-7-12(8-10(13)5-2)9-11(14)6-3/h10-11,13-14H,4-9H2,1-3H3","pKaH1",8.3,58,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4169","CCC(O)CN(C)CCO","InChI=1S/C7H17NO2/c1-3-7(10)6-8(2)4-5-9/h7,9-10H,3-6H2,1-2H3","pKaH1",8.7,25,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4169","CCC(O)CN(C)CCO","InChI=1S/C7H17NO2/c1-3-7(10)6-8(2)4-5-9/h7,9-10H,3-6H2,1-2H3","pKaH1",8.2,39,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4169","CCC(O)CN(C)CCO","InChI=1S/C7H17NO2/c1-3-7(10)6-8(2)4-5-9/h7,9-10H,3-6H2,1-2H3","pKaH1",8.3,40,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4169","CCC(O)CN(C)CCO","InChI=1S/C7H17NO2/c1-3-7(10)6-8(2)4-5-9/h7,9-10H,3-6H2,1-2H3","pKaH1",8.1,56,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4169","CCC(O)CN(C)CCO","InChI=1S/C7H17NO2/c1-3-7(10)6-8(2)4-5-9/h7,9-10H,3-6H2,1-2H3","pKaH1",7.9,58,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4170","CCCN(CCO)CC(O)CC","InChI=1S/C9H21NO2/c1-3-5-10(6-7-11)8-9(12)4-2/h9,11-12H,3-8H2,1-2H3","pKaH1",9,25,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4170","CCCN(CCO)CC(O)CC","InChI=1S/C9H21NO2/c1-3-5-10(6-7-11)8-9(12)4-2/h9,11-12H,3-8H2,1-2H3","pKaH1",8.5,39,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4170","CCCN(CCO)CC(O)CC","InChI=1S/C9H21NO2/c1-3-5-10(6-7-11)8-9(12)4-2/h9,11-12H,3-8H2,1-2H3","pKaH1",8.1,58,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4171","CCC(O)CN(C)CC(C)O","InChI=1S/C8H19NO2/c1-4-8(11)6-9(3)5-7(2)10/h7-8,10-11H,4-6H2,1-3H3","pKaH1",8.9,25,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxypropyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4171","CCC(O)CN(C)CC(C)O","InChI=1S/C8H19NO2/c1-4-8(11)6-9(3)5-7(2)10/h7-8,10-11H,4-6H2,1-3H3","pKaH1",8.5,40,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxypropyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4171","CCC(O)CN(C)CC(C)O","InChI=1S/C8H19NO2/c1-4-8(11)6-9(3)5-7(2)10/h7-8,10-11H,4-6H2,1-3H3","pKaH1",8.1,58,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxypropyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4171","CCC(O)CN(C)CC(C)O","InChI=1S/C8H19NO2/c1-4-8(11)6-9(3)5-7(2)10/h7-8,10-11H,4-6H2,1-3H3","pKaH1",8.2,58.6,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxypropyl-N-methyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4172","CCCN(CC(C)O)CC(O)CC","InChI=1S/C10H23NO2/c1-4-6-11(7-9(3)12)8-10(13)5-2/h9-10,12-13H,4-8H2,1-3H3","pKaH1",9,25,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxypropyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4172","CCCN(CC(C)O)CC(O)CC","InChI=1S/C10H23NO2/c1-4-6-11(7-9(3)12)8-10(13)5-2/h9-10,12-13H,4-8H2,1-3H3","pKaH1",8.6,39,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxypropyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4172","CCCN(CC(C)O)CC(O)CC","InChI=1S/C10H23NO2/c1-4-6-11(7-9(3)12)8-10(13)5-2/h9-10,12-13H,4-8H2,1-3H3","pKaH1",8.2,58,"I=0.06","E3bg","Uncertain","P18",,,"butane, 2-hydroxy-1-(2-hydroxypropyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4173","CC(C)CCNCCC(C)C","InChI=1S/C10H23N/c1-9(2)5-7-11-8-6-10(3)4/h9-11H,5-8H2,1-4H3","pKaH1",10.92,25,,"E3b","Approximate","C16",,,"butane, 1-isopentylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4174","CCCCNC","InChI=1S/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3","pKaH1",10.9,25,,"E3b","Approximate","C16",,,"butane, 1-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4175","C=CC(C)(C)NC(C)(C)CC","InChI=1S/C10H21N/c1-7-9(3,4)11-10(5,6)8-2/h7,11H,1,8H2,2-6H3","pKaH1",10.8,25,"Insufficient details, solutions became turbid",,"Uncertain","H30",,,"butane, 2-methyl-2-(1,1-dimethylallyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4176","C#CC(C)(C)NC(C)(C)CC","InChI=1S/C10H19N/c1-7-9(3,4)11-10(5,6)8-2/h1,11H,8H2,2-6H3","pKaH1",9,25,"Insufficient details",,"Uncertain","H30",,,"butane, 2-methyl-2-(1,1-dimethylpropargyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4177","CCC(C)CNC(C)(C)CC","InChI=1S/C10H23N/c1-6-9(3)8-11-10(4,5)7-2/h9,11H,6-8H2,1-5H3","pKaH1",11.6,25,"Insufficient details, solutions became turbid",,"Uncertain","H30",,,"butane, 2-methyl-2-(2-methylbutyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4178","CC#CCN(C)C","InChI=1S/C6H11N/c1-4-5-6-7(2)3/h6H2,1-3H3","pKaH1",8.28,25,"C=0.003-0.008M","E3bg","Approximate","K37",,,"but-2-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4179","C#CC(C)(C)N(C)C","InChI=1S/C7H13N/c1-6-7(2,3)8(4)5/h1H,2-5H3","pKaH1",7.96,25,"Extrapolation from results in CH3OH-water mixtures","E3bg","Approximate","K37",,,"but-3-yne, 2-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4180","CCCCCN","InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3","pKaH1",10.79,20,"C=0.05M, I=<0.04","E3bh","Approximate","A30",,,"pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4181","NCCCCCO","InChI=1S/C5H13NO/c6-4-2-1-3-5-7/h7H,1-6H2","pKaH1",10.61,20,"C=0.05M, I<0.04","E3bh","Approximate","A30",,,"pentane, 1-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4182","NCCCCCN","InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2","pKaH1",10.916,25,"I=0.5(KNO3), C=0.01M, ""mixed"" constants","E3bg","Approximate","B13",,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4182","NCCCCCN","InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2","pKaH2",10.05,25,"I=0.5(KNO3), C=0.01M, ""mixed"" constants","E3bg","Approximate","B13",,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4182","NCCCCCN","InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2","pKaH1",10.93,25,"Extrapolated to C=0","E3bg","Approximate","G4",,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4182","NCCCCCN","InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2","pKaH2",10.05,25,"Extrapolated to C=0","E3bg","Approximate","G4",,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4183","CCCCCN(CCO)CC(O)CC","InChI=1S/C11H25NO2/c1-3-5-6-7-12(8-9-13)10-11(14)4-2/h11,13-14H,3-10H2,1-2H3","pKaH1",9.1,25,"I=0.06","E3bg","Uncertain","P18",,,"pentane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4183","CCCCCN(CCO)CC(O)CC","InChI=1S/C11H25NO2/c1-3-5-6-7-12(8-9-13)10-11(14)4-2/h11,13-14H,3-10H2,1-2H3","pKaH1",8.6,39,"I=0.06","E3bg","Uncertain","P18",,,"pentane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4183","CCCCCN(CCO)CC(O)CC","InChI=1S/C11H25NO2/c1-3-5-6-7-12(8-9-13)10-11(14)4-2/h11,13-14H,3-10H2,1-2H3","pKaH1",8.2,58,"I=0.06","E3bg","Uncertain","P18",,,"pentane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4184","CCCCCN(CC(C)O)CC(O)CC","InChI=1S/C12H27NO2/c1-4-6-7-8-13(9-11(3)14)10-12(15)5-2/h11-12,14-15H,4-10H2,1-3H3","pKaH1",9.1,25,"I=0.06","E3bg","Uncertain","P18",,,"pentane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4184","CCCCCN(CC(C)O)CC(O)CC","InChI=1S/C12H27NO2/c1-4-6-7-8-13(9-11(3)14)10-12(15)5-2/h11-12,14-15H,4-10H2,1-3H3","pKaH1",8.6,39,"I=0.06","E3bg","Uncertain","P18",,,"pentane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4184","CCCCCN(CC(C)O)CC(O)CC","InChI=1S/C12H27NO2/c1-4-6-7-8-13(9-11(3)14)10-12(15)5-2/h11-12,14-15H,4-10H2,1-3H3","pKaH1",8.2,58,"I=0.06","E3bg","Uncertain","P18",,,"pentane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4185","CCCCCN(CCO)CC(C)O","InChI=1S/C10H23NO2/c1-3-4-5-6-11(7-8-12)9-10(2)13/h10,12-13H,3-9H2,1-2H3","pKaH1",8.9,25,"I=0.06","E3bg","Uncertain","P18",,,"pentane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4185","CCCCCN(CCO)CC(C)O","InChI=1S/C10H23NO2/c1-3-4-5-6-11(7-8-12)9-10(2)13/h10,12-13H,3-9H2,1-2H3","pKaH1",8.4,39,"I=0.06","E3bg","Uncertain","P18",,,"pentane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4185","CCCCCN(CCO)CC(C)O","InChI=1S/C10H23NO2/c1-3-4-5-6-11(7-8-12)9-10(2)13/h10,12-13H,3-9H2,1-2H3","pKaH1",8,58,"I=0.06","E3bg","Uncertain","P18",,,"pentane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4186","CCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C13H29NO2/c1-4-7-8-9-14(10-12(15)5-2)11-13(16)6-3/h12-13,15-16H,4-11H2,1-3H3","pKaH1",9.2,25,"I=0.06","E3bg","Uncertain","P18",,,"pentane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4186","CCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C13H29NO2/c1-4-7-8-9-14(10-12(15)5-2)11-13(16)6-3/h12-13,15-16H,4-11H2,1-3H3","pKaH1",8.7,39,"I=0.06","E3bg","Uncertain","P18",,,"pentane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4186","CCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C13H29NO2/c1-4-7-8-9-14(10-12(15)5-2)11-13(16)6-3/h12-13,15-16H,4-11H2,1-3H3","pKaH1",8.3,58,"I=0.06","E3bg","Uncertain","P18",,,"pentane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4187","CCC(CC)NCCNCCNC(CC)CC","InChI=1S/C14H33N3/c1-5-13(6-2)16-11-9-15-10-12-17-14(7-3)8-4/h13-17H,5-12H2,1-4H3","pKaH1",10.12,20,"C=0.001-0.009M, extrapolated to I=0","E3bg","Approximate","G3",,,"pentane, 3-(3-pentylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4187","CCC(CC)NCCNCCNC(CC)CC","InChI=1S/C14H33N3/c1-5-13(6-2)16-11-9-15-10-12-17-14(7-3)8-4/h13-17H,5-12H2,1-4H3","pKaH2",8.87,20,"C=0.001-0.009M, extrapolated to I=0","E3bg","Approximate","G3",,,"pentane, 3-(3-pentylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4187","CCC(CC)NCCNCCNC(CC)CC","InChI=1S/C14H33N3/c1-5-13(6-2)16-11-9-15-10-12-17-14(7-3)8-4/h13-17H,5-12H2,1-4H3","pKaH3",3.25,20,"C=0.001-0.009M, extrapolated to I=0","E3bg","Uncertain","G3",,,"pentane, 3-(3-pentylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","20 (assumed)", +"perrin_supp4188","NCC(Cl)=C(Cl)C(Cl)=C(Cl)Cl","InChI=1S/C5H4Cl5N/c6-2(1-11)3(7)4(8)5(9)10/h1,11H2","pKb",7.22,22,,"E3bg","Approximate","R19",,,"penta-2-4-diene, 1-amino-2,3,4,5,5-pentachloro-","['manual_no_smiles']",1,,"perrin_supp",,"B",, +"perrin_supp4189","CCC#CCN(C)C","InChI=1S/C7H13N/c1-4-5-6-7-8(2)3/h4,7H2,1-3H3","pKaH1",7.98,25,"C=0.003-0.008M","E3bg","Approximate","K37",,,"pent-2-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4190","CC#CC(C)(C)N(C)C","InChI=1S/C8H15N/c1-6-7-8(2,3)9(4)5/h1-5H3","pKaH1",8.91,25,"Extrapolation from results in CH3-OH mixtures","E3bg","Approximate","K37",,,"pent-3-yne, 2-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4191","CCC(C)CC(C)N","InChI=1S/C7H17N/c1-4-6(2)5-7(3)8/h6-7H,4-5,8H2,1-3H3","pKb",3.46,"not_stated",,"E3dg","Uncertain","C10",,,"hexane, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp4192","CCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C14H31NO2/c1-4-7-8-9-10-15(11-13(16)5-2)12-14(17)6-3/h13-14,16-17H,4-12H2,1-3H3","pKaH1",8.6,25,"I=0.06","E3bg","Uncertain","P18",,,"hexane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4192","CCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C14H31NO2/c1-4-7-8-9-10-15(11-13(16)5-2)12-14(17)6-3/h13-14,16-17H,4-12H2,1-3H3","pKaH1",8.2,39,"I=0.06","E3bg","Uncertain","P18",,,"hexane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4192","CCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C14H31NO2/c1-4-7-8-9-10-15(11-13(16)5-2)12-14(17)6-3/h13-14,16-17H,4-12H2,1-3H3","pKaH1",7.7,58,"I=0.06","E3bg","Uncertain","P18",,,"hexane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4193","NCCCCCCN","InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2","pKaH1",11.024,25,"I=0.5(KNO3) C=0.007M, ""mixed"" constants","E3bg","Approximate","B13",,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4193","NCCCCCCN","InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2","pKaH2",10.242,25,"I=0.5(KNO3) C=0.007M, ""mixed"" constants","E3bg","Approximate","B13",,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4194","CCCCCCN(CCO)CC(O)CC","InChI=1S/C12H27NO2/c1-3-5-6-7-8-13(9-10-14)11-12(15)4-2/h12,14-15H,3-11H2,1-2H3","pKaH1",9,25,"I=0.06","E3bg","Uncertain","P18",,,"hexane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4194","CCCCCCN(CCO)CC(O)CC","InChI=1S/C12H27NO2/c1-3-5-6-7-8-13(9-10-14)11-12(15)4-2/h12,14-15H,3-11H2,1-2H3","pKaH1",8.7,39,"I=0.06","E3bg","Uncertain","P18",,,"hexane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4194","CCCCCCN(CCO)CC(O)CC","InChI=1S/C12H27NO2/c1-3-5-6-7-8-13(9-10-14)11-12(15)4-2/h12,14-15H,3-11H2,1-2H3","pKaH1",8.4,47,"I=0.06","E3bg","Uncertain","P18",,,"hexane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4194","CCCCCCN(CCO)CC(O)CC","InChI=1S/C12H27NO2/c1-3-5-6-7-8-13(9-10-14)11-12(15)4-2/h12,14-15H,3-11H2,1-2H3","pKaH1",8.1,58,"I=0.06","E3bg","Uncertain","P18",,,"hexane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4195","CCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C13H29NO2/c1-4-6-7-8-9-14(10-12(3)15)11-13(16)5-2/h12-13,15-16H,4-11H2,1-3H3","pKaH1",8.9,25,"I=0.06","E3bg","Uncertain","P18",,,"hexane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4195","CCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C13H29NO2/c1-4-6-7-8-9-14(10-12(3)15)11-13(16)5-2/h12-13,15-16H,4-11H2,1-3H3","pKaH1",8.5,39,"I=0.06","E3bg","Uncertain","P18",,,"hexane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4195","CCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C13H29NO2/c1-4-6-7-8-9-14(10-12(3)15)11-13(16)5-2/h12-13,15-16H,4-11H2,1-3H3","pKaH1",8,38,"I=0.06","E3bg","Uncertain","P18",,,"hexane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4196","CCCCCCN(CCO)CC(C)O","InChI=1S/C11H25NO2/c1-3-4-5-6-7-12(8-9-13)10-11(2)14/h11,13-14H,3-10H2,1-2H3","pKaH1",9,25,"I=0.06","E3bg","Uncertain","P18",,,"hexane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4196","CCCCCCN(CCO)CC(C)O","InChI=1S/C11H25NO2/c1-3-4-5-6-7-12(8-9-13)10-11(2)14/h11,13-14H,3-10H2,1-2H3","pKaH1",8.5,39,"I=0.06","E3bg","Uncertain","P18",,,"hexane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4196","CCCCCCN(CCO)CC(C)O","InChI=1S/C11H25NO2/c1-3-4-5-6-7-12(8-9-13)10-11(2)14/h11,13-14H,3-10H2,1-2H3","pKaH1",8.1,58,"I=0.06","E3bg","Uncertain","P18",,,"hexane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4197","CCC#CC(C)(C)N(C)C","InChI=1S/C9H17N/c1-6-7-8-9(2,3)10(4)5/h6H2,1-5H3","pKaH1",8.79,25,"Extrapolation from results in CH3OH-water mixtures","E3bg","Approximate","K37",,,"hex-3-yne, 2-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4198","CCCCCC(C)N","InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3","pKb",3.52,"not_stated",,"E3dg","Uncertain","C10",,,"heptane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp4199","CCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C16H35NO2/c1-4-7-8-9-10-11-12-17(13-15(18)5-2)14-16(19)6-3/h15-16,18-19H,4-14H2,1-3H3","pKaH1",7.5,25,"I=0.06","E3bg","Uncertain","P18",,,"octane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4199","CCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C16H35NO2/c1-4-7-8-9-10-11-12-17(13-15(18)5-2)14-16(19)6-3/h15-16,18-19H,4-14H2,1-3H3","pKaH1",7,39,"I=0.06","E3bg","Uncertain","P18",,,"octane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4199","CCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C16H35NO2/c1-4-7-8-9-10-11-12-17(13-15(18)5-2)14-16(19)6-3/h15-16,18-19H,4-14H2,1-3H3","pKaH1",6.6,58,"I=0.06","E3bg","Uncertain","P18",,,"octane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4199","CCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C16H35NO2/c1-4-7-8-9-10-11-12-17(13-15(18)5-2)14-16(19)6-3/h15-16,18-19H,4-14H2,1-3H3","pKaH1",6.4,68,"I=0.06","E3bg","Uncertain","P18",,,"octane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4200","CCCCCCCCN(CCO)CC(O)CC","InChI=1S/C14H31NO2/c1-3-5-6-7-8-9-10-15(11-12-16)13-14(17)4-2/h14,16-17H,3-13H2,1-2H3","pKaH1",8.3,25,"I=0.06","E3bg","Uncertain","P18",,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4200","CCCCCCCCN(CCO)CC(O)CC","InChI=1S/C14H31NO2/c1-3-5-6-7-8-9-10-15(11-12-16)13-14(17)4-2/h14,16-17H,3-13H2,1-2H3","pKaH1",7.8,39,"I=0.06","E3bg","Uncertain","P18",,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4200","CCCCCCCCN(CCO)CC(O)CC","InChI=1S/C14H31NO2/c1-3-5-6-7-8-9-10-15(11-12-16)13-14(17)4-2/h14,16-17H,3-13H2,1-2H3","pKaH1",7.1,58,"I=0.06","E3bg","Uncertain","P18",,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4200","CCCCCCCCN(CCO)CC(O)CC","InChI=1S/C14H31NO2/c1-3-5-6-7-8-9-10-15(11-12-16)13-14(17)4-2/h14,16-17H,3-13H2,1-2H3","pKaH1",6.8,68,"I=0.06","E3bg","Uncertain","P18",,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4201","CCCCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C15H33NO2/c1-4-6-7-8-9-10-11-16(12-14(3)17)13-15(18)5-2/h14-15,17-18H,4-13H2,1-3H3","pKaH1",7.7,25,"I=0.06","E3bg","Uncertain","P18",,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4201","CCCCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C15H33NO2/c1-4-6-7-8-9-10-11-16(12-14(3)17)13-15(18)5-2/h14-15,17-18H,4-13H2,1-3H3","pKaH1",7.65,31,"I=0.06","E3bg","Uncertain","P18",,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4201","CCCCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C15H33NO2/c1-4-6-7-8-9-10-11-16(12-14(3)17)13-15(18)5-2/h14-15,17-18H,4-13H2,1-3H3","pKaH1",7.3,39,"I=0.06","E3bg","Uncertain","P18",,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4201","CCCCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C15H33NO2/c1-4-6-7-8-9-10-11-16(12-14(3)17)13-15(18)5-2/h14-15,17-18H,4-13H2,1-3H3","pKaH1",7.2,40,"I=0.06","E3bg","Uncertain","P18",,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4201","CCCCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C15H33NO2/c1-4-6-7-8-9-10-11-16(12-14(3)17)13-15(18)5-2/h14-15,17-18H,4-13H2,1-3H3","pKaH1",6.95,48,"I=0.06","E3bg","Uncertain","P18",,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4201","CCCCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C15H33NO2/c1-4-6-7-8-9-10-11-16(12-14(3)17)13-15(18)5-2/h14-15,17-18H,4-13H2,1-3H3","pKaH1",6.8,58,"I=0.06","E3bg","Uncertain","P18",,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4201","CCCCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C15H33NO2/c1-4-6-7-8-9-10-11-16(12-14(3)17)13-15(18)5-2/h14-15,17-18H,4-13H2,1-3H3","pKaH1",6.5,68,"I=0.06","E3bg","Uncertain","P18",,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4202","CCCCCCCCN(CCO)CC(C)O","InChI=1S/C13H29NO2/c1-3-4-5-6-7-8-9-14(10-11-15)12-13(2)16/h13,15-16H,3-12H2,1-2H3","pKaH1",7.95,36,"I=0.06","E3bg","Uncertain","P18",,,"octane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4202","CCCCCCCCN(CCO)CC(C)O","InChI=1S/C13H29NO2/c1-3-4-5-6-7-8-9-14(10-11-15)12-13(2)16/h13,15-16H,3-12H2,1-2H3","pKaH1",7.8,39,"I=0.06","E3bg","Uncertain","P18",,,"octane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4202","CCCCCCCCN(CCO)CC(C)O","InChI=1S/C13H29NO2/c1-3-4-5-6-7-8-9-14(10-11-15)12-13(2)16/h13,15-16H,3-12H2,1-2H3","pKaH1",7.5,58,"I=0.06","E3bg","Uncertain","P18",,,"octane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4202","CCCCCCCCN(CCO)CC(C)O","InChI=1S/C13H29NO2/c1-3-4-5-6-7-8-9-14(10-11-15)12-13(2)16/h13,15-16H,3-12H2,1-2H3","pKaH1",7.2,68,"I=0.06","E3bg","Uncertain","P18",,,"octane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4203","CCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C18H39NO2/c1-4-7-8-9-10-11-12-13-14-19(15-17(20)5-2)16-18(21)6-3/h17-18,20-21H,4-16H2,1-3H3","pKaH1",6.6,25,"I=0.06","E3bg","Uncertain","P18",,,"decane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4203","CCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C18H39NO2/c1-4-7-8-9-10-11-12-13-14-19(15-17(20)5-2)16-18(21)6-3/h17-18,20-21H,4-16H2,1-3H3","pKaH1",6.1,39,"I=0.06","E3bg","Uncertain","P18",,,"decane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4203","CCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C18H39NO2/c1-4-7-8-9-10-11-12-13-14-19(15-17(20)5-2)16-18(21)6-3/h17-18,20-21H,4-16H2,1-3H3","pKaH1",5.6,58,"I=0.06","E3bg","Uncertain","P18",,,"decane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4203","CCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C18H39NO2/c1-4-7-8-9-10-11-12-13-14-19(15-17(20)5-2)16-18(21)6-3/h17-18,20-21H,4-16H2,1-3H3","pKaH1",5.4,68,"I=0.06","E3bg","Uncertain","P18",,,"decane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4204","CCCCCCCCCCN(CCO)CC(O)CC","InChI=1S/C16H35NO2/c1-3-5-6-7-8-9-10-11-12-17(13-14-18)15-16(19)4-2/h16,18-19H,3-15H2,1-2H3","pKaH1",7.2,25,"I=0.06","E3bg","Uncertain","P18",,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4204","CCCCCCCCCCN(CCO)CC(O)CC","InChI=1S/C16H35NO2/c1-3-5-6-7-8-9-10-11-12-17(13-14-18)15-16(19)4-2/h16,18-19H,3-15H2,1-2H3","pKaH1",6.6,39,"I=0.06","E3bg","Uncertain","P18",,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4204","CCCCCCCCCCN(CCO)CC(O)CC","InChI=1S/C16H35NO2/c1-3-5-6-7-8-9-10-11-12-17(13-14-18)15-16(19)4-2/h16,18-19H,3-15H2,1-2H3","pKaH1",6.1,58,"I=0.06","E3bg","Uncertain","P18",,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4204","CCCCCCCCCCN(CCO)CC(O)CC","InChI=1S/C16H35NO2/c1-3-5-6-7-8-9-10-11-12-17(13-14-18)15-16(19)4-2/h16,18-19H,3-15H2,1-2H3","pKaH1",5.8,68,"I=0.06","E3bg","Uncertain","P18",,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4205","CCCCCCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C17H37NO2/c1-4-6-7-8-9-10-11-12-13-18(14-16(3)19)15-17(20)5-2/h16-17,19-20H,4-15H2,1-3H3","pKaH1",6.7,25,"I=0.06","E3bg","Uncertain","P18",,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxpropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4205","CCCCCCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C17H37NO2/c1-4-6-7-8-9-10-11-12-13-18(14-16(3)19)15-17(20)5-2/h16-17,19-20H,4-15H2,1-3H3","pKaH1",6.4,39,"I=0.06","E3bg","Uncertain","P18",,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxpropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4205","CCCCCCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C17H37NO2/c1-4-6-7-8-9-10-11-12-13-18(14-16(3)19)15-17(20)5-2/h16-17,19-20H,4-15H2,1-3H3","pKaH1",5.8,58,"I=0.06","E3bg","Uncertain","P18",,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxpropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4205","CCCCCCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C17H37NO2/c1-4-6-7-8-9-10-11-12-13-18(14-16(3)19)15-17(20)5-2/h16-17,19-20H,4-15H2,1-3H3","pKaH1",5.6,68,"I=0.06","E3bg","Uncertain","P18",,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxpropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4206","CCCCCCCCCCN(CCO)CC(C)O","InChI=1S/C15H33NO2/c1-3-4-5-6-7-8-9-10-11-16(12-13-17)14-15(2)18/h15,17-18H,3-14H2,1-2H3","pKaH1",7.5,25,"I=0.06","E3bg","Uncertain","P18",,,"decane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4206","CCCCCCCCCCN(CCO)CC(C)O","InChI=1S/C15H33NO2/c1-3-4-5-6-7-8-9-10-11-16(12-13-17)14-15(2)18/h15,17-18H,3-14H2,1-2H3","pKaH1",7,39,"I=0.06","E3bg","Uncertain","P18",,,"decane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4206","CCCCCCCCCCN(CCO)CC(C)O","InChI=1S/C15H33NO2/c1-3-4-5-6-7-8-9-10-11-16(12-13-17)14-15(2)18/h15,17-18H,3-14H2,1-2H3","pKaH1",6.6,58,"I=0.06","E3bg","Uncertain","P18",,,"decane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4206","CCCCCCCCCCN(CCO)CC(C)O","InChI=1S/C15H33NO2/c1-3-4-5-6-7-8-9-10-11-16(12-13-17)14-15(2)18/h15,17-18H,3-14H2,1-2H3","pKaH1",6.5,68,"I=0.06","E3bg","Uncertain","P18",,,"decane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4207","CCCCCCCCCCCCN","InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3","pKb",3.37,25,,,,"M23",,,"dodecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp4208","CCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C20H43NO2/c1-4-7-8-9-10-11-12-13-14-15-16-21(17-19(22)5-2)18-20(23)6-3/h19-20,22-23H,4-18H2,1-3H3","pKaH1",5.6,25,"I=0.06","E3bg","Uncertain","P18",,,"dodecane, 1-(bis-2-hydroxybutyl) amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4208","CCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C20H43NO2/c1-4-7-8-9-10-11-12-13-14-15-16-21(17-19(22)5-2)18-20(23)6-3/h19-20,22-23H,4-18H2,1-3H3","pKaH1",5.3,39,"I=0.06","E3bg","Uncertain","P18",,,"dodecane, 1-(bis-2-hydroxybutyl) amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4208","CCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C20H43NO2/c1-4-7-8-9-10-11-12-13-14-15-16-21(17-19(22)5-2)18-20(23)6-3/h19-20,22-23H,4-18H2,1-3H3","pKaH1",4.6,58,"I=0.06","E3bg","Uncertain","P18",,,"dodecane, 1-(bis-2-hydroxybutyl) amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4208","CCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C20H43NO2/c1-4-7-8-9-10-11-12-13-14-15-16-21(17-19(22)5-2)18-20(23)6-3/h19-20,22-23H,4-18H2,1-3H3","pKaH1",4.35,68,"I=0.06","E3bg","Uncertain","P18",,,"dodecane, 1-(bis-2-hydroxybutyl) amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4209","CCCCCCCCCCCCN(CCO)CC(O)CC","InChI=1S/C18H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19(15-16-20)17-18(21)4-2/h18,20-21H,3-17H2,1-2H3","pKaH1",6.4,25,"I=0.06","E3bg","Uncertain","P18",,,"dodecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4209","CCCCCCCCCCCCN(CCO)CC(O)CC","InChI=1S/C18H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19(15-16-20)17-18(21)4-2/h18,20-21H,3-17H2,1-2H3","pKaH1",6.1,39,"I=0.06","E3bg","Uncertain","P18",,,"dodecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4209","CCCCCCCCCCCCN(CCO)CC(O)CC","InChI=1S/C18H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19(15-16-20)17-18(21)4-2/h18,20-21H,3-17H2,1-2H3","pKaH1",5.7,58,"I=0.06","E3bg","Uncertain","P18",,,"dodecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4210","CCCCCCCCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C19H41NO2/c1-4-6-7-8-9-10-11-12-13-14-15-20(16-18(3)21)17-19(22)5-2/h18-19,21-22H,4-17H2,1-3H3","pKaH1",6.2,25,"I=0.06","E3bg","Uncertain","P18",,,"dodecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4210","CCCCCCCCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C19H41NO2/c1-4-6-7-8-9-10-11-12-13-14-15-20(16-18(3)21)17-19(22)5-2/h18-19,21-22H,4-17H2,1-3H3","pKaH1",5.6,39,"I=0.06","E3bg","Uncertain","P18",,,"dodecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4210","CCCCCCCCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C19H41NO2/c1-4-6-7-8-9-10-11-12-13-14-15-20(16-18(3)21)17-19(22)5-2/h18-19,21-22H,4-17H2,1-3H3","pKaH1",5.1,58,"I=0.06","E3bg","Uncertain","P18",,,"dodecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4210","CCCCCCCCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C19H41NO2/c1-4-6-7-8-9-10-11-12-13-14-15-20(16-18(3)21)17-19(22)5-2/h18-19,21-22H,4-17H2,1-3H3","pKaH1",4.8,68,"I=0.06","E3bg","Uncertain","P18",,,"dodecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4211","CCCCCCCCCCCCN(CCO)CC(O)CC","InChI=1S/C18H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19(15-16-20)17-18(21)4-2/h18,20-21H,3-17H2,1-2H3","pKaH1",6.5,25,"I=0.06","E3bg","Uncertain","P18",,,"dodecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4211","CCCCCCCCCCCCN(CCO)CC(O)CC","InChI=1S/C18H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19(15-16-20)17-18(21)4-2/h18,20-21H,3-17H2,1-2H3","pKaH1",6.3,39,"I=0.06","E3bg","Uncertain","P18",,,"dodecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4211","CCCCCCCCCCCCN(CCO)CC(O)CC","InChI=1S/C18H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19(15-16-20)17-18(21)4-2/h18,20-21H,3-17H2,1-2H3","pKaH1",5.8,58,"I=0.06","E3bg","Uncertain","P18",,,"dodecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4211","CCCCCCCCCCCCN(CCO)CC(O)CC","InChI=1S/C18H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19(15-16-20)17-18(21)4-2/h18,20-21H,3-17H2,1-2H3","pKaH1",5.6,68,"I=0.06","E3bg","Uncertain","P18",,,"dodecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4212","CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3","pKaH1",5.7,25,"I=0.06","E3bg","Uncertain","P18",,,"tetradecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4212","CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3","pKaH1",4.9,39,"I=0.06","E3bg","Uncertain","P18",,,"tetradecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4212","CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3","pKaH1",4.5,58,"I=0.06","E3bg","Uncertain","P18",,,"tetradecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4212","CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3","pKaH1",4.1,68,"I=0.06","E3bg","Uncertain","P18",,,"tetradecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4213","CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3","pKaH1",6.1,25,"I=0.06","E3bg","Uncertain","P18",,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4213","CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3","pKaH1",6,35,"I=0.06","E3bg","Uncertain","P18",,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4213","CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3","pKaH1",5.85,40,"I=0.06","E3bg","Uncertain","P18",,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4213","CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3","pKaH1",5.6,48.5,"I=0.06","E3bg","Uncertain","P18",,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4213","CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3","pKaH1",5.2,58,"I=0.06","E3bg","Uncertain","P18",,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4213","CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3","pKaH1",4.8,68,"I=0.06","E3bg","Uncertain","P18",,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4214","CCCCCCCCCCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C21H45NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22(18-20(3)23)19-21(24)5-2/h20-21,23-24H,4-19H2,1-3H3","pKaH1",6.1,25,"I=0.06","E3bg","Uncertain","P18",,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4214","CCCCCCCCCCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C21H45NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22(18-20(3)23)19-21(24)5-2/h20-21,23-24H,4-19H2,1-3H3","pKaH1",5.4,39,"I=0.06","E3bg","Uncertain","P18",,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4214","CCCCCCCCCCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C21H45NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22(18-20(3)23)19-21(24)5-2/h20-21,23-24H,4-19H2,1-3H3","pKaH1",4.9,58,"I=0.06","E3bg","Uncertain","P18",,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4214","CCCCCCCCCCCCCCN(CC(C)O)CC(O)CC","InChI=1S/C21H45NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22(18-20(3)23)19-21(24)5-2/h20-21,23-24H,4-19H2,1-3H3","pKaH1",4.4,68,"I=0.06","E3bg","Uncertain","P18",,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4215","CCCCCCCCCCCCCCN(CCO)CC(C)O","InChI=1S/C19H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(16-17-21)18-19(2)22/h19,21-22H,3-18H2,1-2H3","pKaH1",6.3,25,"I=0.06","E3bg","Uncertain","P18",,,"tetradecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4215","CCCCCCCCCCCCCCN(CCO)CC(C)O","InChI=1S/C19H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(16-17-21)18-19(2)22/h19,21-22H,3-18H2,1-2H3","pKaH1",5.6,39,"I=0.06","E3bg","Uncertain","P18",,,"tetradecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4215","CCCCCCCCCCCCCCN(CCO)CC(C)O","InChI=1S/C19H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(16-17-21)18-19(2)22/h19,21-22H,3-18H2,1-2H3","pKaH1",5.2,58,"I=0.06","E3bg","Uncertain","P18",,,"tetradecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4215","CCCCCCCCCCCCCCN(CCO)CC(C)O","InChI=1S/C19H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(16-17-21)18-19(2)22/h19,21-22H,3-18H2,1-2H3","pKaH1",4.8,68,"I=0.06","E3bg","Uncertain","P18",,,"tetradecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4216","CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C24H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(26)5-2)22-24(27)6-3/h23-24,26-27H,4-22H2,1-3H3","pKaH1",5.6,25,"I=0.06","E3bg","Uncertain","P18",,,"hexadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4216","CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C24H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(26)5-2)22-24(27)6-3/h23-24,26-27H,4-22H2,1-3H3","pKaH1",5.3,35,"I=0.06","E3bg","Uncertain","P18",,,"hexadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4216","CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C24H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(26)5-2)22-24(27)6-3/h23-24,26-27H,4-22H2,1-3H3","pKaH1",4.95,39,"I=0.06","E3bg","Uncertain","P18",,,"hexadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4216","CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C24H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(26)5-2)22-24(27)6-3/h23-24,26-27H,4-22H2,1-3H3","pKaH1",4.9,48,"I=0.06","E3bg","Uncertain","P18",,,"hexadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4216","CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C24H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(26)5-2)22-24(27)6-3/h23-24,26-27H,4-22H2,1-3H3","pKaH1",4.8,50,"I=0.06","E3bg","Uncertain","P18",,,"hexadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4216","CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C24H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(26)5-2)22-24(27)6-3/h23-24,26-27H,4-22H2,1-3H3","pKaH1",4.4,58,"I=0.06","E3bg","Uncertain","P18",,,"hexadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4217","CCCCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C26H55NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(23-25(28)5-2)24-26(29)6-3/h25-26,28-29H,4-24H2,1-3H3","pKaH1",5.6,25,"I=0.06",,,"P18",,,"octadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4217","CCCCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C26H55NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(23-25(28)5-2)24-26(29)6-3/h25-26,28-29H,4-24H2,1-3H3","pKaH1",4.95,39,"I=0.06",,,"P18",,,"octadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4217","CCCCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC","InChI=1S/C26H55NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(23-25(28)5-2)24-26(29)6-3/h25-26,28-29H,4-24H2,1-3H3","pKaH1",4.4,58,"I=0.06",,,"P18",,,"octadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4219","NC1CC1","InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2","pKaH1",9.1,25,,,,"L36",,,"cyclopropane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4220","NC1CC1c1ccc(Br)cc1","InChI=1S/C9H10BrN/c10-7-3-1-6(2-4-7)8-5-9(8)11/h1-4,8-9H,5,11H2","pKaH1",8.13,25,,"O1","Approximate","F9",,,"cyclopropane, trans-1-amino-2-(4-bromo)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4221","NC1CC1c1ccc(Cl)cc1","InChI=1S/C9H10ClN/c10-7-3-1-6(2-4-7)8-5-9(8)11/h1-4,8-9H,5,11H2","pKaH1",8.11,25,,"O1","Approximate","F9",,,"cyclopropane, trans-1-amino-2-(4-chloro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4222","NC1CC1c1ccc(F)cc1","InChI=1S/C9H10FN/c10-7-3-1-6(2-4-7)8-5-9(8)11/h1-4,8-9H,5,11H2","pKaH1",8.25,25,,"O1","Approximate","F9",,,"cyclopropane, rans-1-amino-2-(4-fluoro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4223","COc1ccc(C2CC2N)cc1","InChI=1S/C10H13NO/c1-12-8-4-2-7(3-5-8)9-6-10(9)11/h2-5,9-10H,6,11H2,1H3","pKaH1",8.32,25,,"O1","Approximate","F9",,,"cyclopropane, trans-1-amino-2-(4-methoxy)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4224","Cc1ccc(C2CC2N)cc1","InChI=1S/C10H13N/c1-7-2-4-8(5-3-7)9-6-10(9)11/h2-5,9-10H,6,11H2,1H3","pKaH1",8.33,25,,"O1","Approximate","F9",,,"cyclopropane, trans-1-amino-2-(4-methyl)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4225","N[C@@H]1C[C@H]1c1ccccc1","InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1","pKaH1",8.27,25,"I=0.01 to 0.10","O1, R4","Approximate","F9",,,"cyclopropane, trans-1-amino-2-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4226","NC1CCC1","InChI=1S/C4H9N/c5-4-2-1-3-4/h4H,1-3,5H2","pKaH1",3.96,25,,"E3dg","Uncertain","W17",,,"cyclobutane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4227","NC1CCCC1","InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2","pKaH1",10.65,25,,"E3b","Approximate","C16",,,"cyclopentane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4228","NCCNCC1CCCC1","InChI=1S/C8H18N2/c9-5-6-10-7-8-3-1-2-4-8/h8,10H,1-7,9H2","pKaH1",10.41,25,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","K36",,,"cyclopentane, aminoethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4228","NCCNCC1CCCC1","InChI=1S/C8H18N2/c9-5-6-10-7-8-3-1-2-4-8/h8,10H,1-7,9H2","pKaH2",7.3,25,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","K36",,,"cyclopentane, aminoethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4229","C1CCC(NC2CCCC2)C1","InChI=1S/C10H19N/c1-2-6-9(5-1)11-10-7-3-4-8-10/h9-11H,1-8H2","pKaH1",10.93,25,,"E3b","Approximate","C16",,,"cyclopentane, cyclopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4230","C1CCC(NCCNC2CCCC2)C1","InChI=1S/C12H24N2/c1-2-6-11(5-1)13-9-10-14-12-7-3-4-8-12/h11-14H,1-10H2","pKaH1",10.36,25,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","K36",,,"cyclopentane, (cyclopentylamino)ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4230","C1CCC(NCCNC2CCCC2)C1","InChI=1S/C12H24N2/c1-2-6-11(5-1)13-9-10-14-12-7-3-4-8-12/h11-14H,1-10H2","pKaH2",7.37,25,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","K36",,,"cyclopentane, (cyclopentylamino)ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4231","C1CCC(CNCCNCC2CCCC2)C1","InChI=1S/C14H28N2/c1-2-6-13(5-1)11-15-9-10-16-12-14-7-3-4-8-14/h13-16H,1-12H2","pKaH1",10.34,25,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","K36",,,"cyclopentane, (cyclopentylmethylamino)ethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4231","C1CCC(CNCCNCC2CCCC2)C1","InChI=1S/C14H28N2/c1-2-6-13(5-1)11-15-9-10-16-12-14-7-3-4-8-14/h13-16H,1-12H2","pKaH2",7.41,25,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","K36",,,"cyclopentane, (cyclopentylmethylamino)ethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4232","CNC(C)CC1CCCC1","InChI=1S/C9H19N/c1-8(10-2)7-9-5-3-4-6-9/h8-10H,3-7H2,1-2H3","pKb",3.53,"not_stated",,"E3dg","Uncertain","C10",,,"cyclopentane, (2-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"B",, +"perrin_supp4233","NC1CCCCC1","InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2","pKaH1",10.63,23,"C=0.01M, I=0.01","E3dg","Approximate","I3",,,"cyclohexane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp4234","NCCNCCC1CCCCC1","InChI=1S/C10H22N2/c11-7-9-12-8-6-10-4-2-1-3-5-10/h10,12H,1-9,11H2","pKaH1",10.36,25,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","K36",,,"cyclohexane, aminoethylaminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4234","NCCNCCC1CCCCC1","InChI=1S/C10H22N2/c11-7-9-12-8-6-10-4-2-1-3-5-10/h10,12H,1-9,11H2","pKaH2",7.3,25,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","K36",,,"cyclohexane, aminoethylaminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4235","NCCNCC1CCCCC1","InChI=1S/C9H20N2/c10-6-7-11-8-9-4-2-1-3-5-9/h9,11H,1-8,10H2","pKaH1",10.47,25,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","K36",,,"cyclohexane, aminoethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4235","NCCNCC1CCCCC1","InChI=1S/C9H20N2/c10-6-7-11-8-9-4-2-1-3-5-9/h9,11H,1-8,10H2","pKaH2",7.38,25,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","K36",,,"cyclohexane, aminoethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4236","CC1CCCCC1CNCCN","InChI=1S/C10H22N2/c1-9-4-2-3-5-10(9)8-12-7-6-11/h9-10,12H,2-8,11H2,1H3","pKaH1",10.3,25,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","K36",,,"cyclohexane, 1-(aminoethylaminomethyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4236","CC1CCCCC1CNCCN","InChI=1S/C10H22N2/c1-9-4-2-3-5-10(9)8-12-7-6-11/h9-10,12H,2-8,11H2,1H3","pKaH2",7.25,25,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","K36",,,"cyclohexane, 1-(aminoethylaminomethyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4237","N[C@@H]1CCCC[C@H]1O","InChI=1S/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/t5-,6-/m1/s1","pKaH1",9.63,23,"C=0.01M. I=0.01","E3dg","Approximate","I3",,,"cyclohexane, trans-1-amino-2-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp4238","C1CCC(NC2CCCCC2)CC1","InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2","pKaH1",11.25,25,,"E3b","Approximate","C16",,,"cyclohexane, cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4239","C1CCC(NCCNC2CCCCC2)CC1","InChI=1S/C14H28N2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h13-16H,1-12H2","pKaH1",10.3,25,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","K36",,,"cyclohexane, (cyclohexylamino)ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4239","C1CCC(NCCNC2CCCCC2)CC1","InChI=1S/C14H28N2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h13-16H,1-12H2","pKaH2",7.6,25,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","K36",,,"cyclohexane, (cyclohexylamino)ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4240","C1CCC(NCCNCCNC2CCCCC2)CC1","InChI=1S/C16H33N3/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16/h15-19H,1-14H2","pKaH1",10.1,20,"C=0.001-0.010M, extrapolated to I=0","E3bg","Uncertain","G3",,,"cyclohexane, cyclohexylaminoethylaminoethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4240","C1CCC(NCCNCCNC2CCCCC2)CC1","InChI=1S/C16H33N3/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16/h15-19H,1-14H2","pKaH2",9.2,20,"C=0.001-0.010M, extrapolated to I=0","E3bg","Approximate","G3",,,"cyclohexane, cyclohexylaminoethylaminoethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","20 (assumed)", +"perrin_supp4240","C1CCC(NCCNCCNC2CCCCC2)CC1","InChI=1S/C16H33N3/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16/h15-19H,1-14H2","pKaH3",3.4,20,"C=0.001-0.010M, extrapolated to I=0","E3bg","Approximate","G3",,,"cyclohexane, cyclohexylaminoethylaminoethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","20 (assumed)", +"perrin_supp4241","C1CCC(CNCCNCC2CCCCC2)CC1","InChI=1S/C16H32N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h15-18H,1-14H2","pKaH1",10.27,25,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","K36",,,"cyclohexane, (cyclohexylmethylamino)ethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4241","C1CCC(CNCCNCC2CCCCC2)CC1","InChI=1S/C16H32N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h15-18H,1-14H2","pKaH2",7.43,25,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","K36",,,"cyclohexane, (cyclohexylmethylamino)ethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4242","C[NH+]1CCCCC1CCN(CC1CCCCC1)C1CCCCC1","InChI=1S/C21H40N2/c1-22-16-9-8-12-20(22)15-17-23(21-13-6-3-7-14-21)18-19-10-4-2-5-11-19/h19-21H,2-18H2,1H3/p+1","pKaH1",6.69,25,,"E",,"S37",,,"cyclohexane, [N-cyclohexylmethyl-N-[2-(N-methyl)piperidinium]ethyl]amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4243","C[NH+]1CCCCC1CCN(CC1CCCCC1)CC1CCCCC1","InChI=1S/C22H42N2/c1-23-16-9-8-14-22(23)15-17-24(18-20-10-4-2-5-11-20)19-21-12-6-3-7-13-21/h20-22H,2-19H2,1H3/p+1","pKaH1",6.1,25,,"E",,"S37",,,"cyclohexane, [N-cyclohexylmethyl-N-[2-(N-methyl)piperidinium]ethyl]aminomethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4244","C[NH+]1CCCCC1CCN(C1CCCCC1)C1CCCCC1","InChI=1S/C20H38N2/c1-21-16-9-8-10-18(21)15-17-22(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h18-20H,2-17H2,1H3/p+1","pKaH1",6.85,25,,"E",,"S37",,,"cyclohexane, [N-cyclohexyl-N-[2-(N-methyl)piperidinium]ethyl]amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4245","N[C@@H]1CCC[C@H](N)C1","InChI=1S/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2/t5-,6+","pKaH1",10.3,23,"C=0.01M, I=0.01(K1), 0.02(K2)","E3dg","Approximate","I3",,,"cyclohexane, cis-1,3-diamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp4245","N[C@@H]1CCC[C@H](N)C1","InChI=1S/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2/t5-,6+","pKaH2",8.29,23,"C=0.01M, I=0.01(K1), 0.02(K2)","E3dg","Approximate","I3",,,"cyclohexane, cis-1,3-diamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp4246","N[C@H]1CCC[C@H](N)C1","InChI=1S/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2/t5-,6-/m0/s1","pKaH1",10.36,23,"C=0.01M, I=0.01(K1), 0.02(K2)","E3dg","Approximate","I3",,,"cyclohexane, trans-1,3-diamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp4246","N[C@H]1CCC[C@H](N)C1","InChI=1S/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2/t5-,6-/m0/s1","pKaH2",8.54,23,"C=0.01M, I=0.01(K1), 0.02(K2)","E3dg","Approximate","I3",,,"cyclohexane, trans-1,3-diamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp4247","NC1CC(N)C(O)C(O)C1O","InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2","pKaH1",8.95,23,"C=0.01M, I=0.01(K1), 0.02(K2)","E3dg","Approximate","I3",,,"cyclohexane, 4,6-diamino-1,2,3-trihydroxy- -","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp4247","NC1CC(N)C(O)C(O)C1O","InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2","pKaH2",7.14,23,"C=0.01M, I=0.01(K1), 0.02(K2)","E3dg","Approximate","I3",,,"cyclohexane, 4,6-diamino-1,2,3-trihydroxy- -","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp4248","CNC(C)CC1CCCCC1","InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3","pKb",3.48,,,,,"K21",,,"cyclohexane, (2-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"B",, +"perrin_supp4249","CC1CCCCC1NCCNCCNC1CCCCC1C","InChI=1S/C18H37N3/c1-15-7-3-5-9-17(15)20-13-11-19-12-14-21-18-10-6-4-8-16(18)2/h15-21H,3-14H2,1-2H3","pKaH1",10.1,20,"C=0.001-0.008M, extrapolated to I=0","E3bg","Uncertain","G3",,,"cyclohexane, 2-methyl-1-(2-methylcyclohexylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4249","CC1CCCCC1NCCNCCNC1CCCCC1C","InChI=1S/C18H37N3/c1-15-7-3-5-9-17(15)20-13-11-19-12-14-21-18-10-6-4-8-16(18)2/h15-21H,3-14H2,1-2H3","pKaH2",9.1,20,"C=0.001-0.008M, extrapolated to I=0","E3bg","Approximate","G3",,,"cyclohexane, 2-methyl-1-(2-methylcyclohexylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","20 (assumed)", +"perrin_supp4249","CC1CCCCC1NCCNCCNC1CCCCC1C","InChI=1S/C18H37N3/c1-15-7-3-5-9-17(15)20-13-11-19-12-14-21-18-10-6-4-8-16(18)2/h15-21H,3-14H2,1-2H3","pKaH3",3.5,20,"C=0.001-0.008M, extrapolated to I=0","E3bg","Approximate","G3",,,"cyclohexane, 2-methyl-1-(2-methylcyclohexylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","20 (assumed)", +"perrin_supp4250","N[C@H]1C[C@H](N)C[C@H](N)C1 ","InChI=1S/C6H15N3/c7-4-1-5(8)3-6(9)2-4/h4-6H,1-3,7-9H2/t4-,5-,6-","pKaH1",10.4,20,"I=0.1 (KCl), C=0.001M","not_stated","Uncertain","B66",,,"cyclohexane, cis-cis-1,3,5-triamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4250","N[C@H]1C[C@H](N)C[C@H](N)C1 ","InChI=1S/C6H15N3/c7-4-1-5(8)3-6(9)2-4/h4-6H,1-3,7-9H2/t4-,5-,6-","pKaH2",8.7,20,"I=0.1 (KCl), C=0.001M","not_stated","Uncertain","B66",,,"cyclohexane, cis-cis-1,3,5-triamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4250","N[C@H]1C[C@H](N)C[C@H](N)C1 ","InChI=1S/C6H15N3/c7-4-1-5(8)3-6(9)2-4/h4-6H,1-3,7-9H2/t4-,5-,6-","pKaH3",6.9,20,"I=0.1 (KCl), C=0.001M","not_stated","Uncertain","B66",,,"cyclohexane, cis-cis-1,3,5-triamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4251","NC12CC(C1)C2","InChI=1S/C5H9N/c6-5-1-4(2-5)3-5/h4H,1-3,6H2","pKb",5.42,25,"C=0.01M","E3dg","Uncertain","W17",,,"bicyclo[1.1.1]pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp4252","NC12CCC(CC1)C2","InChI=1S/C7H13N/c8-7-3-1-6(5-7)2-4-7/h6H,1-5,8H2","pKb",4.7,25,"C=0.01M","E3dg","Uncertain","W16",,,"bicyclo[2.2.1]hexane, 1-amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"B",, +"perrin_supp4253","NC12CCC(CC1)C2","InChI=1S/C7H13N/c8-7-3-1-6(5-7)2-4-7/h6H,1-5,8H2","pKb",3.8,25,"C=0.01M","E3dg","Uncertain","W16",,,"bicyclo[2.2.1]heptane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp4253a","NC12CC3CC(CC(C3)C1)C2","InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2","pKaH1",10.71,20,"I=0.005-0.1(KNO3)","E3bg","Approximate","P18a",,,"tricyclo[3.3.1.1[3,7]]decane, 1-amino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4253a","NC12CC3CC(CC(C3)C1)C2","InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2","pKaH1",10.58,25,"I=0.005-0.1(KNO3)","E3bg","Approximate","P18a",,,"tricyclo[3.3.1.1[3,7]]decane, 1-amino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4253a","NC12CC3CC(CC(C3)C1)C2","InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2","pKaH1",10.39,30,"I=0.005-0.1(KNO3)","E3bg","Approximate","P18a",,,"tricyclo[3.3.1.1[3,7]]decane, 1-amino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4253a","NC12CC3CC(CC(C3)C1)C2","InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2","pKaH1",10.25,35,"I=0.005-0.1(KNO3)","E3bg","Approximate","P18a",,,"tricyclo[3.3.1.1[3,7]]decane, 1-amino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4253a","NC12CC3CC(CC(C3)C1)C2","InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2","pKaH1",10.14,37,"I=0.005-0.1(KNO3)","E3bg","Approximate","P18a",,,"tricyclo[3.3.1.1[3,7]]decane, 1-amino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4254","Nc1cc2c3c(cccc3c1)CC2","InChI=1S/C12H11N/c13-11-6-9-3-1-2-8-4-5-10(7-11)12(8)9/h1-3,6-7H,4-5,13H2","pKaH1",4.5,25,,"O5","Approximate","F10",,,"acenaphthene, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4255","Nc1ccc2c3c(cccc13)CC2","InChI=1S/C12H11N/c13-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5,13H2","pKaH1",4.58,25,,"O5","Approximate","F10",,,"acenaphthene, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.872,10,"(m) I=0.04 to 0.16","O1, R4","Reliable","B56",,,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.778,15,"(m) I=0.04 to 0.16","O1, R4","Reliable","B56",,,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.686,20,"(m) I=0.04 to 0.16","O1, R4","Reliable","B56",,,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.596,25,"(m) I=0.04 to 0.16","O1, R4","Reliable","B56",,,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.506,30,"(m) I=0.04 to 0.16","O1, R4","Reliable","B56",,,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.416,35,"(m) I=0.04 to 0.16","O1, R4","Reliable","B56",,,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.327,40,"(m) I=0.04 to 0.16","O1, R4","Reliable","B56",,,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.24,45,"(m) I=0.04 to 0.16","O1, R4","Reliable","B56",,,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.16,50,"(m) I=0.04 to 0.16","O1, R4","Reliable","B56",,,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.76,15,"C=0.01M, I=0.02(HCl, KCl)","E3ag","Approximate","K31",,,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.674,20,"C=0.01M, I=0.02(HCl, KCl)","E3ag","Approximate","K31",,,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.577,25,"C=0.01M, I=0.02(HCl, KCl)","E3ag","Approximate","K31",,,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.499,30,"C=0.01M, I=0.02(HCl, KCl)","E3ag","Approximate","K31",,,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.327,40,"C=0.01M, I=0.02(HCl, KCl)","E3ag","Approximate","K31",,,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.255,45,"C=0.01M, I=0.02(HCl, KCl)","E3ag","Approximate","K31",,,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.178,50,"C=0.01M, I=0.02(HCl, KCl)","E3ag","Approximate","K31",,,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.56,25,"Acetate, chloroacetate buffers","O5","Approximate","S31",,,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.737,20,"I=0.1 (acetate buffer), C=8x10-4M, pK of 2,3,4,5,6-d_5-aniline relative to aniline pK 4.714","O5","Approximate","B45",,,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.731,20,"pK of 2,4,6-d3-aniline","O5","Approximate","B45",,,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","20 (assumed)", +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.709,20,"pK of 3,5-d2-aniline","O5","Approximate","B45",,,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","20 (assumed)", +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.58,25,"I=0.004","E3bg","Approximate","A56",,,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4256","Nc1ccccc1","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","pKaH1",4.63,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7","Thermodynamic quantities are derived from the results",,"Aniline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4257","CC(=O)c1ccc(N)c(N)c1","InChI=1S/C8H10N2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,9-10H2,1H3","pKaH1",3.56,25,"C=10-4m","O5","Approximate","V6",,,"aniline, 4-acetyl-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4257","CC(=O)c1ccc(N)c(N)c1","InChI=1S/C8H10N2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,9-10H2,1H3","pKaH(2-NH2)",3.5,25,"Calcd. pK for protonation on 2-NH2","O5","Approximate","V6",,,"aniline, 4-acetyl-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4257","CC(=O)c1ccc(N)c(N)c1","InChI=1S/C8H10N2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,9-10H2,1H3","pKaH(1-NH2)",2.25,25,"Calcd. pK for protonation on 1-NH2","O5","Approximate","V6",,,"aniline, 4-acetyl-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4258","CCOc1ccc(NC(C)=O)cc1","InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)","pKb",11.8,,,"E",,"E25",,,"aniline, N-acetyl-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp4259","CC(=O)c1cc(N)ccc1[N+](=O)[O-]","InChI=1S/C8H8N2O3/c1-5(11)7-4-6(9)2-3-8(7)10(12)13/h2-4H,9H2,1H3","pKaH1",-0.14,"not_stated","In aq. HCl solutions","O6","Uncertain","I2",,,"aniline, 3-acetyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4260","CC(=O)c1ccc(N)c([N+](=O)[O-])c1","InChI=1S/C8H8N2O3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,9H2,1H3","pKaH1",-2.85,25,"In aq. HClO4","O6","Uncertain","S16",,,"aniline, 4-acetyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp4261","CC(=O)c1ccc(Sc2ccc(N)cc2)cc1","InChI=1S/C14H13NOS/c1-10(16)11-2-6-13(7-3-11)17-14-8-4-12(15)5-9-14/h2-9H,15H2,1H3","pKaH1",3.31,25,,,,"L29",,,"aniline, 4-(p-acetyl)phenylthio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4262","Nc1ccccc1N","InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2","pKaH1",4.47,25,"C=5x10-4M","O5","Approximate","V6",,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4262","Nc1ccccc1N","InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2","pKaH2",0.67,25,"H+ function, ag. H2SO4 solutions","O6","Approximate","V7",,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4263","Nc1ccccc1CNCCNCc1ccccc1N","InChI=1S/C16H22N4/c17-15-7-3-1-5-13(15)11-19-9-10-20-12-14-6-2-4-8-16(14)18/h1-8,19-20H,9-12,17-18H2","pKaH1",9,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants","E3bg","Approximate","G34",,,"aniline, 2-(2-aminobenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4263","Nc1ccccc1CNCCNCc1ccccc1N","InChI=1S/C16H22N4/c17-15-7-3-1-5-13(15)11-19-9-10-20-12-14-6-2-4-8-16(14)18/h1-8,19-20H,9-12,17-18H2","pKaH2",5.9,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants","E3bg","Approximate","G34",,,"aniline, 2-(2-aminobenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4263","Nc1ccccc1CNCCNCc1ccccc1N","InChI=1S/C16H22N4/c17-15-7-3-1-5-13(15)11-19-9-10-20-12-14-6-2-4-8-16(14)18/h1-8,19-20H,9-12,17-18H2","pKaH3",2.32,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants","E3bg","Uncertain","G34",,,"aniline, 2-(2-aminobenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4263","Nc1ccccc1CNCCNCc1ccccc1N","InChI=1S/C16H22N4/c17-15-7-3-1-5-13(15)11-19-9-10-20-12-14-6-2-4-8-16(14)18/h1-8,19-20H,9-12,17-18H2","pKaH4",2,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants","E3bg","Uncertain","G34",,,"aniline, 2-(2-aminobenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4264","Nc1ccc(Br)cc1N","InChI=1S/C6H7BrN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2","pKaH1",3.69,25,"C=5x10-4M","O5","Approximate","V6",,,"aniline, 2-amino-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4264","Nc1ccc(Br)cc1N","InChI=1S/C6H7BrN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2","pKaH(2-NH2)",3.31,25,"Calcd. pK for protonation on 2-NH2","O5","Approximate","V6",,,"aniline, 2-amino-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4264","Nc1ccc(Br)cc1N","InChI=1S/C6H7BrN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2","pKaH(1-NH2)",3.66,25,"Calcd. pK for protonation on 1-NH2","O5","Approximate","V6",,,"aniline, 2-amino-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4265","Nc1ccc(C(=O)O)cc1N","InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)","pKaH1",3.49,25,"C=10-4M","O5","Approximate","V6",,,"aniline, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4265","Nc1ccc(C(=O)O)cc1N","InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)","pKaH(2-NH2)",3.39,25,"Calcd. pK for protonation on 2-NH2","O5","Approximate","V6",,,"aniline, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4265","Nc1ccc(C(=O)O)cc1N","InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)","pKaH(1-NH2)",2.57,25,"Calcd. pK for protonation on 1-NH2","O5","Approximate","V6",,,"aniline, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4265","Nc1ccc(C(=O)O)cc1N","InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)","pKaH2",-1.26,25,"H+ function, aq. H2SO4 solutions","O6","Uncertain","V7",,,"aniline, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4266","Nc1ccc(Cl)cc1N","InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2","pKaH1",3.83,25,"C=5.10-4M","O5","Approximate","V6",,,"aniline, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4266","Nc1ccc(Cl)cc1N","InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2","pKaH(2-NH2)",3.35,25,"Calcd. pK for protonation on 2-NH2","O5","Approximate","V6",,,"aniline, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4266","Nc1ccc(Cl)cc1N","InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2","pKaH(1-NH2)",3.67,25,"Calcd. pK for protonation on 1-NH2","O5","Approximate","V6",,,"aniline, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4266","Nc1ccc(Cl)cc1N","InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2","pKaH2",-0.27,25,"H+ function, aq. H2SO4 solutions","O6","Uncertain","V7",,,"aniline, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4267","N#Cc1ccc(N)c(N)c1","InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2","pKaH1",2.93,25,"C=10-4M","O5","Approximate","V6",,,"aniline, 2-amino-4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4267","N#Cc1ccc(N)c(N)c1","InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2","pKaH(2-NH2)",2.68,25,"Calcd. pK for protonation on 2-NH2","O5","Approximate","V6",,,"aniline, 2-amino-4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4267","N#Cc1ccc(N)c(N)c1","InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2","pKaH(1-NH2)",1.96,25,"Calcd. pK for protonation on 1-NH2","O5","Approximate","V6",,,"aniline, 2-amino-4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4267","N#Cc1ccc(N)c(N)c1","InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2","pKaH2",-2.27,25,"H+ function, aq. H2SO4 solutions","O6","Uncertain","V7",,,"aniline, 2-amino-4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4268","CCOc1ccc(N)c(N)c1","InChI=1S/C8H12N2O/c1-2-11-6-3-4-7(9)8(10)5-6/h3-5H,2,9-10H2,1H3","pKaH1",4.82,25,"C=5.10-4 M","O5","Approximate","V6",,,"aniline, 2-amino-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4268","CCOc1ccc(N)c(N)c1","InChI=1S/C8H12N2O/c1-2-11-6-3-4-7(9)8(10)5-6/h3-5H,2,9-10H2,1H3","pKaH(2-NH2)",3.84,25,"Calcd. pK for protonation on 2-NH2","O5","Approximate","V6",,,"aniline, 2-amino-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4268","CCOc1ccc(N)c(N)c1","InChI=1S/C8H12N2O/c1-2-11-6-3-4-7(9)8(10)5-6/h3-5H,2,9-10H2,1H3","pKaH(1-NH2)",4.72,25,"Calcd. pK for protonation on 1-NH2","O5","Approximate","V6",,,"aniline, 2-amino-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4269","CC(N)c1ccc(N)cc1","InChI=1S/C8H12N2/c1-6(9)7-2-4-8(10)5-3-7/h2-6H,9-10H2,1H3","pKaH1",10.02,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"aniline, 4-(1-amino)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4270","CC(N)c1ccc(N(C)C)cc1","InChI=1S/C10H16N2/c1-8(11)9-4-6-10(7-5-9)12(2)3/h4-8H,11H2,1-3H3","pKaH1",9.15,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"aniline, 4-(1-amino)ethyl-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4271","Nc1ccc(F)cc1N","InChI=1S/C6H7FN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2","pKaH1",4.28,25,"C=5.10-4M","O5","Approximate","V6",,,"aniline, 2-amino-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4271","Nc1ccc(F)cc1N","InChI=1S/C6H7FN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2","pKaH(2-NH2)",3.43,25,"Calcd. pK for protonation on 2-NH2","O5","Approximate","V6",,,"aniline, 2-amino-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4271","Nc1ccc(F)cc1N","InChI=1S/C6H7FN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2","pKaH(1-NH2)",4.03,25,"Calcd. pK for protonation on 1-NH2","O5","Approximate","V6",,,"aniline, 2-amino-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4272","Nc1ccc(I)cc1N","InChI=1S/C6H7IN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2","pKaH1",3.68,25,"C=5.10-4M","O5","Approximate","V6",,,"aniline, 2-amino-4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4272","Nc1ccc(I)cc1N","InChI=1S/C6H7IN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2","pKaH(2-NH2)",3.4,25,"Calcd. pK for protonation on 2-NH2","O5","Approximate","V6",,,"aniline, 2-amino-4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4272","Nc1ccc(I)cc1N","InChI=1S/C6H7IN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2","pKaH(1-NH2)",3.57,25,"Calcd. pK for protonation on 1-NH2","O5","Approximate","V6",,,"aniline, 2-amino-4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4273","COc1ccc(N)c(N)c1","InChI=1S/C7H10N2O/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3","pKaH1",4.83,25,"C=6.10-4M","O5","Approximate","V6",,,"aniline, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4273","COc1ccc(N)c(N)c1","InChI=1S/C7H10N2O/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3","pKaH(2-NH2)",3.92,25,"Calcd. pK for protonation on 2-NH2","O5","Approximate","V6",,,"aniline, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4273","COc1ccc(N)c(N)c1","InChI=1S/C7H10N2O/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3","pKaH(1-NH2)",4.76,25,"Calcd. pK for protonation on 1-NH2","O5","Approximate","V6",,,"aniline, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4274","Cc1ccc(N)c(N)c1","InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3","pKaH1",4.68,25,"C=5.10-4M","O5","Approximate","V6",,,"aniline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4274","Cc1ccc(N)c(N)c1","InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3","pKaH(2-NH2)",4.32,25,"Calcd. pK for protonation on 2-NH2","O5","Approximate","V6",,,"aniline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4274","Cc1ccc(N)c(N)c1","InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3","pKaH(1-NH2)",4.54,25,"Calcd. pK for protonation on 1-NH2","O5","Approximate","V6",,,"aniline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4274","Cc1ccc(N)c(N)c1","InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3","pKaH2",0.975,25,"C=5.10-4M HCl, KCl buffers","O6","Approximate","V7",,,"aniline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4275","Nc1cccc([N+](=O)[O-])c1N","InChI=1S/C6H7N3O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,7-8H2","pKaH2",-4.1,25,"H+ function, aq. solutions","O6","Uncertain","V7",,,"aniline, 2-amino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4276","Nc1ccc([N+](=O)[O-])cc1N","InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2","pKaH1",2.61,25,"C=10-4M","O5","Approximate","V6",,,"aniline, 2-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4276","Nc1ccc([N+](=O)[O-])cc1N","InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2","pKaH(2-NH2)",2.61,25,"Calcd. pK for protonation on 2-NH2","O5","Approximate","V6",,,"aniline, 2-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4276","Nc1ccc([N+](=O)[O-])cc1N","InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2","pKaH(1-NH2)",1.39,25,"Calcd. pK for protonation on 1-NH2","O5","Approximate","V6",,,"aniline, 2-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4276","Nc1ccc([N+](=O)[O-])cc1N","InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2","pKaH2",-2.75,25,"H+ function, aq. H2SO4 solutions","O6","Uncertain","V7",,,"aniline, 2-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4277","Nc1ccc(Nc2ccccc2)cc1","InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2","pKaH1",5.2,,"I=0","O",,"T25",,,"aniline, N-(4-amino)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4278","CN(c1ccccc1)c1ccc(N)cc1","InChI=1S/C13H14N2/c1-15(12-5-3-2-4-6-12)13-9-7-11(14)8-10-13/h2-10H,14H2,1H3","pKaH1",4.94,,"I=0","O",,"T25",,,"aniline, N-(4-amino)phenyl-N-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4279","CN(c1ccc(N)cc1)c1ccc([N+](=O)[O-])cc1","InChI=1S/C13H13N3O2/c1-15(11-4-2-10(14)3-5-11)12-6-8-13(9-7-12)16(17)18/h2-9H,14H2,1H3","pKaH1",4.03,25,,,,"L29",,,"aniline, N-(4-amino)phenyl-N-methyl-4-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4280","NC1(N)C=CC(S(=O)(=O)O)=CC1","InChI=1S/C6H10N2O3S/c7-6(8)3-1-5(2-4-6)12(9,10)11/h1-3H,4,7-8H2,(H,9,10,11)","pKaH1",3.29,25,"C=5.10-4M","O5","Approximate","V6",,,"aniline, 1-amino-4-sulpho-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4280","NC1(N)C=CC(S(=O)(=O)O)=CC1","InChI=1S/C6H10N2O3S/c7-6(8)3-1-5(2-4-6)12(9,10)11/h1-3H,4,7-8H2,(H,9,10,11)","pKaH(2-NH2)",3.29,25,"Calcd. pK for protonation on 2-NH2","O5","Approximate","V6",,,"aniline, 1-amino-4-sulpho-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4280","NC1(N)C=CC(S(=O)(=O)O)=CC1","InChI=1S/C6H10N2O3S/c7-6(8)3-1-5(2-4-6)12(9,10)11/h1-3H,4,7-8H2,(H,9,10,11)","pKaH(1-NH2)",2.48,25,"Calcd. pK for protonation on 1-NH2","O5","Approximate","V6",,,"aniline, 1-amino-4-sulpho-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4281","c1ccc(CNc2ccccc2)cc1","InChI=1S/C13H13N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10,14H,11H2","pKaH1",4.04,25,,"O","Uncertain","F12",,,"aniline, N-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4282","Nc1ccc(Cc2ccccc2)cc1","InChI=1S/C13H13N/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10,14H2","pKaH1",4.78,,"I=0","O",,"T25",,,"aniline, 4-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4283","CN1CCOC(CCN(Cc2ccccc2)c2ccccc2)C1","InChI=1S/C20H26N2O/c1-21-14-15-23-20(17-21)12-13-22(19-10-6-3-7-11-19)16-18-8-4-2-5-9-18/h2-11,20H,12-17H2,1H3","pKaH1",1.22,25,,"O",,"S37",,,"aniline, N-benzyl-N-[2-(N-methyl)piperidinium]ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4284","Nc1ccc(C23CCCCC2C3)cc1","InChI=1S/C13H17N/c14-12-6-4-10(5-7-12)13-8-2-1-3-11(13)9-13/h4-7,11H,1-3,8-9,14H2","pKaH1",4.78,"not_stated","Insufficient details","O","Uncertain","S25",,,"aniline, 4-bicyclo[4.1.0]hept-1-yl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4285","Nc1ccc(C23CCCC2C3)cc1","InChI=1S/C12H15N/c13-11-5-3-9(4-6-11)12-7-1-2-10(12)8-12/h3-6,10H,1-2,7-8,13H2","pKaH1",4.98,"not_stated","Insufficient details","O","Uncertain","S25",,,"aniline, 4-bicyclo[3.1.0]hex-1-yl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4286","OCCN(CCO)c1ccccc1","InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2","pKaH1",4.44,15,"I=0.01, extrapolated to I=0","E3dg","Approximate","C15",,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4286","OCCN(CCO)c1ccccc1","InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2","pKaH1",4.3,20,"I=0.01, extrapolated to I=0","E3dg","Approximate","C15",,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4286","OCCN(CCO)c1ccccc1","InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2","pKaH1",4.2,25,"I=0.01, extrapolated to I=0","E3dg","Approximate","C15",,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4286","OCCN(CCO)c1ccccc1","InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2","pKaH1",4.1,35,"I=0.01, extrapolated to I=0","E3dg","Approximate","C15",,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4286","OCCN(CCO)c1ccccc1","InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2","pKaH1",3.99,45,"I=0.01, extrapolated to I=0","E3dg","Approximate","C15",,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4286","OCCN(CCO)c1ccccc1","InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2","pKaH1",3.8,55,"I=0.01, extrapolated to I=0","E3dg","Approximate","C15",,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4286","OCCN(CCO)c1ccccc1","InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2","pKaH1",4.21,25,"I=0.01, extrapolated to I=0","E3ag","Approximate","D17",,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4286","OCCN(CCO)c1ccccc1","InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2","pKaH1",4.07,25,"I=0.01, extrapolated to I=0","O","Uncertain","F12","Thermodynamic quantities are derived from the results",,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4287","Nc1ccccc1Br","InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.755,10,"(m), I=0.002 to 0.00506","R4","Reliable","B59",,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4287","Nc1ccccc1Br","InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.676,15,"(m), I=0.002 to 0.00506","R4","Reliable","B59",,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4287","Nc1ccccc1Br","InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.602,20,"(m), I=0.002 to 0.00506","R4","Reliable","B59",,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4287","Nc1ccccc1Br","InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.527,25,"(m), I=0.002 to 0.00506","R4","Reliable","B59",,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4287","Nc1ccccc1Br","InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.453,30,"(m), I=0.002 to 0.00506","R4","Reliable","B59",,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4287","Nc1ccccc1Br","InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.388,35,"(m), I=0.002 to 0.00506","R4","Reliable","B59",,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4287","Nc1ccccc1Br","InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.325,40,"(m), I=0.002 to 0.00506","R4","Reliable","B59",,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4287","Nc1ccccc1Br","InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.268,45,"(m), I=0.002 to 0.00506","R4","Reliable","B59",,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4287","Nc1ccccc1Br","InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.211,50,"(m), I=0.002 to 0.00506","R4","Reliable","B59",,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4287","Nc1ccccc1Br","InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.154,55,"(m), I=0.002 to 0.00506","R4","Reliable","B59",,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4287","Nc1ccccc1Br","InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.102,60,"(m), I=0.002 to 0.00506","R4","Reliable","B59",,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4287","Nc1ccccc1Br","InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.61,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7","Thermodynamic quantities are derived from the results",,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4288","Nc1cccc(Br)c1","InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.853,5,"(m), I=0.02 to 0.0601","O1, R4","Reliable","B57",,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4288","Nc1cccc(Br)c1","InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.764,10,"(m), I=0.02 to 0.0601","O1, R4","Reliable","B57",,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4288","Nc1cccc(Br)c1","InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.683,15,"(m), I=0.02 to 0.0601","O1, R4","Reliable","B57",,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4288","Nc1cccc(Br)c1","InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.602,20,"(m), I=0.02 to 0.0601","O1, R4","Reliable","B57",,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4288","Nc1cccc(Br)c1","InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.527,25,"(m), I=0.02 to 0.0601","O1, R4","Reliable","B57",,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4288","Nc1cccc(Br)c1","InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.449,30,"(m), I=0.02 to 0.0601","O1, R4","Reliable","B57",,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4288","Nc1cccc(Br)c1","InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.377,35,"(m), I=0.02 to 0.0601","O1, R4","Reliable","B57",,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4288","Nc1cccc(Br)c1","InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.305,40,"(m), I=0.02 to 0.0601","O1, R4","Reliable","B57",,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4288","Nc1cccc(Br)c1","InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.234,45,"(m), I=0.02 to 0.0601","O1, R4","Reliable","B57",,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4288","Nc1cccc(Br)c1","InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.166,50,"(m), I=0.02 to 0.0601","O1, R4","Reliable","B57",,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4288","Nc1cccc(Br)c1","InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.44,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7","Thermodynamic quantities are derived from the results",,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4289","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.245,5,"(m), I=0.02 to 0.06","O1, R4","Reliable","B58",,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4289","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.149,10,"(m), I=0.02 to 0.06","O1, R4","Reliable","B58",,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4289","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.058,15,"(m), I=0.02 to 0.06","O1, R4","Reliable","B58",,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4289","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.971,20,"(m), I=0.02 to 0.06","O1, R4","Reliable","B58",,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4289","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.888,25,"(m), I=0.02 to 0.06","O1, R4","Reliable","B58",,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4289","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.807,30,"(m), I=0.02 to 0.06","O1, R4","Reliable","B58",,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4289","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.728,35,"(m), I=0.02 to 0.06","O1, R4","Reliable","B58",,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4289","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.654,40,"(m), I=0.02 to 0.06","O1, R4","Reliable","B58",,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4289","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.582,45,"(m), I=0.02 to 0.06","O1, R4","Reliable","B58",,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4289","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.511,50,"(m), I=0.02 to 0.06","O1, R4","Reliable","B58",,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4289","Nc1ccc(Br)cc1","InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.86,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7","Thermodynamic quantities are derived from the results",,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4290","O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1","InChI=1S/C12H13BrN2O5/c13-8-1-3-9(4-2-8)14-10(16)5-15(6-11(17)18)7-12(19)20/h1-4H,5-7H2,(H,14,16)(H,17,18)(H,19,20)","pKaH1",1.6,30,"I=0.1(KCl), C=0.005 ""mixed"" constants","E3bg","Uncertain","S34",,,"aniline, 4-bromo-N-[N,N bis(carboxy)methyl]aminomethylcarbonyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4290","O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1","InChI=1S/C12H13BrN2O5/c13-8-1-3-9(4-2-8)14-10(16)5-15(6-11(17)18)7-12(19)20/h1-4H,5-7H2,(H,14,16)(H,17,18)(H,19,20)","pKa1",2.2,30,"I=0.1(KCl), C=0.005 ""mixed"" constants","E3bg","Uncertain","S34",,,"aniline, 4-bromo-N-[N,N bis(carboxy)methyl]aminomethylcarbonyl-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp4290","O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1","InChI=1S/C12H13BrN2O5/c13-8-1-3-9(4-2-8)14-10(16)5-15(6-11(17)18)7-12(19)20/h1-4H,5-7H2,(H,14,16)(H,17,18)(H,19,20)","pKa2",5.9,30,"assumes p_k1 and p_k2 differ by 0.6","E3bg","Approximate","S34",,,"aniline, 4-bromo-N-[N,N bis(carboxy)methyl]aminomethylcarbonyl-","['manual_no_smiles']",1,,"perrin_supp",,"A","30 (assumed)", +"perrin_supp4291","CCN(CC)c1ccc(Br)cc1","InChI=1S/C10H14BrN/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3","pKaH1",5.81,25,"Extrapolation from EtOh/H2O solutions","E3bg","Approximate","R11",,,"aniline, 4-bromo-N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"EtOh/H2O" +"perrin_supp4292","Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2","pKaH1",-6.68,25,"New Ho scale, in aq. H2SO4 solutions","O6","Uncertain","J13",,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","Room temp.","H2SO4" +"perrin_supp4292","Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2","pKaH1",-6.55,15,"Ho scale, aq. H2SO4","O6","Uncertain","T18",,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4292","Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2","pKaH1",-6.46,25,"Ho scale, aq. H2SO4","O6","Uncertain","T18",,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4292","Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2","pKaH1",-6.38,35,"Ho scale, aq. H2SO4","O6","Uncertain","T18",,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4292","Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2","pKaH1",-6.3,45,"Ho scale, aq. H2SO4","O6","Uncertain","T18",,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4292","Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2","pKaH1",-6.22,55,"Ho scale, aq. H2SO4","O6","Uncertain","T18",,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4292","Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2","pKaH1",-7.09,25,"Ho scale, aq. H2SO4, integrating area under absorption curve","O6","Uncertain","R29",,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4292","Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2","pKaH1",-6.58,25,"No details",,"Uncertain","K32",,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4292","Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2","pKaH1",-6.69,24,"In aq. HClO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","24+2","HClO4" +"perrin_supp4293","Cc1cc(Br)ccc1N","InChI=1S/C7H8BrN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3","pKaH1",3.71,25,"I=0.02 C=5x10-4M. 1% ethanol","O5","Approximate","D7",,,"aniline, 4-bromo-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4294","Cc1cc(N)ccc1Br","InChI=1S/C7H8BrN/c1-5-4-6(9)2-3-7(5)8/h2-4H,9H2,1H3","pKaH1",4.05,25,"I=0.02, C=5x10-4g. 1% ethanol","O5","Approximate","D7",,,"aniline, 4-bromo-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4295","CN(c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C13H10BrN3O4/c1-15(10-4-2-9(14)3-5-10)12-7-6-11(16(18)19)8-13(12)17(20)21/h2-8H,1H3","pKaH1",-6.93,26,"Special scale for tertiary amines, in aq. H2SO4 solutions","O6","Uncertain","A51",,,"aniline, 4-bromo-N-methyl-N-(2 4-dinitrophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","26+2","H2SO4" +"perrin_supp4296","CN(c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1","InChI=1S/C13H11BrN2O2/c1-15(11-4-2-10(14)3-5-11)12-6-8-13(9-7-12)16(17)18/h2-9H,1H3","pKaH1",-4.21,26,"Special scale for tertiary amines, in aq. H2SO4 solutions","O6","Uncertain","A51",,,"aniline, 4-bromo-N-methyl-N-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","26+2","H2SO4" +"perrin_supp4297","Nc1cc([N+](=O)[O-])ccc1Br","InChI=1S/C6H5BrN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2","pKaH1",0.52,25,"Ho scale","O6","Approximate","L7",,,"aniline, 2-bromo-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4298","Nc1ccc(Br)cc1[N+](=O)[O-]","InChI=1S/C6H5BrN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-1.05,25,"In aq. HClO4 solutions","O6","Uncertain","S16",,,"aniline, 4-bromo-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp4298","Nc1ccc(Br)cc1[N+](=O)[O-]","InChI=1S/C6H5BrN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-1.1,25,"In aq. HCl solutions","O6","Uncertain","S16",,,"aniline, 4-bromo-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4299","Nc1ccc(Br)c([N+](=O)[O-])c1","InChI=1S/C6H5BrN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2","pKaH1",1.8,25,"Ho scale","O6","Approximate","L7",,,"aniline, 4-bromo-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4300","Nc1cc(Br)ccc1[N+](=O)[O-]","InChI=1S/C6H5BrN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2","pKaH1",-1.48,25,,"O6","Uncertain","H20",,,"aniline, 5-bromo-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4301","Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-]","InChI=1S/C6H3BrN4O6/c7-4-2(9(12)13)1-3(10(14)15)5(8)6(4)11(16)17/h1H,8H2","pKaH1",-9.77,24,"In aq. HClO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 3-bromo-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2","HClO4" +"perrin_supp4301","Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-]","InChI=1S/C6H3BrN4O6/c7-4-2(9(12)13)1-3(10(14)15)5(8)6(4)11(16)17/h1H,8H2","pKaH1",-9.46,25,"New Ho scale, in aq. H2SO4 solutions","O6","Uncertain","J13",,,"aniline, 3-bromo-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room","H2SO4" +"perrin_supp4302","CCCCOc1ccc(N)c([N+](=O)[O-])c1","InChI=1S/C10H14N2O3/c1-2-3-6-15-8-4-5-9(11)10(7-8)12(13)14/h4-5,7H,2-3,6,11H2,1H3","pKaH1",0.74,25,"In aq. HClO4","O5","Approximate","S16",,,"aniline, 4-butoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp4302","CCCCOc1ccc(N)c([N+](=O)[O-])c1","InChI=1S/C10H14N2O3/c1-2-3-6-15-8-4-5-9(11)10(7-8)12(13)14/h4-5,7H,2-3,6,11H2,1H3","pKaH1",0.78,25,"In aq. HCl","O5","Approximate","S16",,,"aniline, 4-butoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4303","CCCCNc1ccccc1","InChI=1S/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3","pKaH1",5.44,25,,"O","Uncertain","F12",,,"aniline, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4304","CCCCc1ccc(N(CC[N+]2(C)CCCCC2)C2CCCCC2)cc1","InChI=1S/C24H41N2/c1-3-4-11-22-14-16-24(17-15-22)25(23-12-7-5-8-13-23)18-21-26(2)19-9-6-10-20-26/h14-17,23H,3-13,18-21H2,1-2H3/q+1","pKaH1",3.79,25,,"E3bg","Approximate","V9",,,"aniline, 4-butyl-N-cyclohexyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4305","CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C10H13N3O4/c1-2-3-6-11-9-5-4-8(12(14)15)7-10(9)13(16)17/h4-5,7,11H,2-3,6H2,1H3","pKaH1",-4.44,20,"In aq. H2SO4, solutions, Ho scale","O6","Uncertain","G8",,,"aniline, N-butyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4306","CCCCN(CC[N+]1(C)CCCCC1)c1ccccc1","InChI=1S/C18H31N2/c1-3-4-13-19(18-11-7-5-8-12-18)14-17-20(2)15-9-6-10-16-20/h5,7-8,11-12H,3-4,6,9-10,13-17H2,1-2H3/q+1","pKaH1",2.88,25,,"E3bg","Approximate","V9",,,"aniline, N-n-butyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4307","CCC(C)N(CC[N+]1(C)CCCCC1)c1ccccc1","InChI=1S/C18H31N2/c1-4-17(2)19(18-11-7-5-8-12-18)13-16-20(3)14-9-6-10-15-20/h5,7-8,11-12,17H,4,6,9-10,13-16H2,1-3H3/q+1","pKaH1",3.34,25,,"E3bg","Approximate","V9",,,"aniline, N-sec-butyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4308","CC(C)(C)Sc1ccc(N)cc1","InChI=1S/C10H15NS/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,11H2,1-3H3","pKaH1",3.44,30,,,,"S27",,,"aniline, 4-tert-butylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4309","CCCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C10H12N4O6/c1-2-3-4-11-10-8(13(17)18)5-7(12(15)16)6-9(10)14(19)20/h5-6,11H,2-4H2,1H3","pKaH1",-5.68,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","G8",,,"aniline, N-butyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4310","CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO","InChI=1S/C14H20N2O6/c1-2-22-14(21)10-8-11(15-3-5-17)9(13(19)20)7-12(10)16-4-6-18/h7-8,15-18H,2-6H2,1H3,(H,19,20)","pKaH1",2.15,22,"C=0.002-0.005M, I=0.1(KCl)","E3bg","Uncertain","U2",,,"aniline, 2-carboxy-5-ethoxycarbonyl-N-(2-hydroxyethyl)-4-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4310","CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO","InChI=1S/C14H20N2O6/c1-2-22-14(21)10-8-11(15-3-5-17)9(13(19)20)7-12(10)16-4-6-18/h7-8,15-18H,2-6H2,1H3,(H,19,20)","pKa1",5.89,22,"C=0.002-0.005M, I=0.1(KCl)","E3bg","Uncertain","U2",,,"aniline, 2-carboxy-5-ethoxycarbonyl-N-(2-hydroxyethyl)-4-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp4311","O=C(O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13)","pKaH1",-6.05,20,"In aq. H2SO4 solutions Ho scale","O6","Uncertain","G8",,,"aniline, N-carboxymethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4312","O=C(O)CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C8H6N4O8/c13-7(14)3-9-8-5(11(17)18)1-4(10(15)16)2-6(8)12(19)20/h1-2,9H,3H2,(H,13,14)","pKaH1",-9.27,20,"In aq. solutions, Ho scale","O6","Uncertain","G8",,,"aniline, N-carboxymethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4313","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.893,10,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4313","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.818,15,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4313","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.741,20,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4313","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.661,25,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4313","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.591,30,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4313","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.523,35,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4313","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.458,40,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4313","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.396,45,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4313","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.339,50,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4313","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.276,55,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4313","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.219,60,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4313","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.615,25,"C=3x10-4M I=0.0004-0.010","O1","Approximate","S3",,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4313","Nc1ccccc1Cl","InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.7,25,"I=5x10-4M, 1% ethanol","O5","Approximate","D7","Thermodynamic quantities are derived from the results",,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4314","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.846,5,"(m), I=0.02 to 0.10","O1, R4","Reliable","B57",,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4314","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.759,10,"(m), I=0.02 to 0.10","O1, R4","Reliable","B57",,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4314","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.678,15,"(m), I=0.02 to 0.10","O1, R4","Reliable","B57",,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4314","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.598,20,"(m), I=0.02 to 0.10","O1, R4","Reliable","B57",,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4314","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.521,25,"(m), I=0.02 to 0.10","O1, R4","Reliable","B57",,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4314","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.443,30,"(m), I=0.02 to 0.10","O1, R4","Reliable","B57",,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4314","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.37,35,"(m), I=0.02 to 0.10","O1, R4","Reliable","B57",,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4314","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.298,40,"(m), I=0.02 to 0.10","O1, R4","Reliable","B57",,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4314","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.227,45,"(m), I=0.02 to 0.10","O1, R4","Reliable","B57",,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4314","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.157,50,"(m), I=0.02 to 0.10","O1, R4","Reliable","B57",,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4314","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.45,25,"Acetate, chloroacetate buffers","O5","Approximate","S31",,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4314","Nc1cccc(Cl)c1","InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.52,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7","Thermodynamic quantities are derived from the results",,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4315","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.328,5,"(m), I=0.02 to 0.06","O1, R4","Reliable","B58",,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4315","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.24,10,"(m), I=0.02 to 0.06","O1, R4","Reliable","B58",,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4315","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.153,15,"(m), I=0.02 to 0.06","O1, R4","Reliable","B58",,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4315","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.065,20,"(m), I=0.02 to 0.06","O1, R4","Reliable","B58",,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4315","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.982,25,"(m), I=0.02 to 0.06","O1, R4","Reliable","B58",,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4315","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.904,30,"(m), I=0.02 to 0.06","O1, R4","Reliable","B58",,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4315","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.825,35,"(m), I=0.02 to 0.06","O1, R4","Reliable","B58",,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4315","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.751,40,"(m), I=0.02 to 0.06","O1, R4","Reliable","B58",,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4315","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.675,45,"(m), I=0.02 to 0.06","O1, R4","Reliable","B58",,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4315","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.6,50,"(m), I=0.02 to 0.06","O1, R4","Reliable","B58",,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4315","Nc1ccc(Cl)cc1","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.95,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7","Thermodynamic quantities are derived from the results",,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4316","CN(C)c1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C8H8ClN3O4/c1-10(2)8-6(11(13)14)3-5(9)4-7(8)12(15)16/h3-4H,1-2H3","pKaH1",-3.12,26,"Special scale for tertiary amines, in aq. H2SO4 solution","O6","Uncertain","A51",,,"aniline, 4-chloro-N,N-dimethyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","26+2","H2SO4" +"perrin_supp4317","Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2","pKaH1",-6.83,25,"Ho scale, aq. HClO4 solutions","O6","Uncertain","Y8",,,"aniline, 2-chloro-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp4317","Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2","pKaH1",-6.68,25,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","Y8",,,"aniline, 2-chloro-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4318","Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4ClN3O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,8H2","pKaH1",-6.12,24,"In aq. HClO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2","HClO4" +"perrin_supp4318","Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4ClN3O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,8H2","pKaH1",-6.25,24,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2 (assumed)","H2SO4" +"perrin_supp4318","Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4ClN3O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,8H2","pKaH1",-6.14,25,"New Ho scale, in aq. H2SO4 solutions","O6","Uncertain","J13",,,"aniline, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","Room","H2SO4" +"perrin_supp4319","Nc1ccc(F)c(Cl)c1","InChI=1S/C6H5ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2","pKaH1",3.66,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7",,,"aniline, 3-chloro-4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4320","COc1ccc(Cl)cc1N","InChI=1S/C7H8ClNO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,9H2,1H3","pKaH1",3.56,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7",,,"aniline, 5-chloro-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4321","Cc1cc(Cl)ccc1N","InChI=1S/C7H8ClN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3","pKaH1",3.848,25,"C=2x10-4M, I=0.02-0.10","O1","Reliable","R15",,,"aniline, 4-chloro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4322","CNc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C7H7ClN2O2/c1-9-6-3-2-5(8)4-7(6)10(11)12/h2-4,9H,1H3","pKaH1",-1.21,15,"Ho scale, aq. solutions","O6","Uncertain","A50",,,"aniline, 4-chloro-N-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4322","CNc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C7H7ClN2O2/c1-9-6-3-2-5(8)4-7(6)10(11)12/h2-4,9H,1H3","pKaH1",-1.2,45,"Ho scale, aq. solutions","O6","Uncertain","A50",,,"aniline, 4-chloro-N-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4323","CS(=O)(=O)c1ccc(N)c(Cl)c1","InChI=1S/C7H8ClNO2S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3","pKaH1",-0.41,30,"H2SO4 solutions, Ho scale","O6","Uncertain","S26",,,"aniline, 2-chloro-4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4324","CS(=O)(=O)c1ccc(N)cc1Cl","InChI=1S/C7H8ClNO2S/c1-12(10,11)7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3","pKaH1",0.47,30,"Hydrochloric acid solutions","O5","Approximate","S26",,,"aniline, 3-chloro-4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"Hydrochloric acid" +"perrin_supp4325","CSc1ccc(N)c(Cl)c1","InChI=1S/C7H8ClNS/c1-10-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3","pKaH1",2.56,30,,"O5","Approximate","S26",,,"aniline, 2-chloro-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4326","CSc1ccc(N)cc1Cl","InChI=1S/C7H8ClNS/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3","pKaH1",3.38,30,"Citrate buffers","O5","Approximate","S26",,,"aniline, 3-chloro-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4327","Nc1ccc([N+](=O)[O-])cc1Cl","InChI=1S/C6H5ClN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2","pKaH1",-0.94,25,"Ho scale","O6","Uncertain","S7",,,"aniline, 2-chloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4328","Nc1cc([N+](=O)[O-])ccc1Cl","InChI=1S/C6H5ClN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2","pKaH1",0.64,25,"Ho scale","O6","Approximate","L7",,,"aniline, 2-chloro-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4329","Nc1c(Cl)cccc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2","pKaH1",-2.23,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","H7",,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4329","Nc1c(Cl)cccc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2","pKaH1",-2.28,30,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","H7",,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4329","Nc1c(Cl)cccc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2","pKaH1",-2.34,45,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","H7",,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4329","Nc1c(Cl)cccc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2","pKaH1",-2.39,60,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","H7",,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4329","Nc1c(Cl)cccc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2","pKaH1",-2.59,,"In aq. H2SO4 solutions, Ho scale","Distrib.",,"H9",,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4329","Nc1c(Cl)cccc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2","pKaH1",-2.43,25,"Ho scale, in aq. H2SO4 solutions","O6","Uncertain","J13",,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","Room","H2SO4" +"perrin_supp4329","Nc1c(Cl)cccc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2","pKaH1",-2.41,24,"In aq. HClO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2","HClO4" +"perrin_supp4330","Nc1ccc([N+](=O)[O-])c(Cl)c1","InChI=1S/C6H5ClN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2","pKaH1",0.26,"not_stated","In aq. solutions","O6","Uncertain","I2",,,"aniline, 3-chloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4331","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-0.99,25,"HI scale, in aq. H2SO4 solutions","O6","Uncertain","H37",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4331","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-0.92,15,"Ho scale, in aq. H2SO4","O6","Uncertain","T18",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4331","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-0.97,25,"Ho scale, in aq. H2SO4","O6","Uncertain","T18",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4331","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-1.02,35,"Ho scale, in aq. H2SO4","O6","Uncertain","T18",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4331","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-1.07,45,"Ho scale, in aq. H2SO4","O6","Uncertain","T18",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4331","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-1.12,55,"Ho scale, in aq. H2SO4","O6","Uncertain","T18",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4331","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-0.9,,"Ho scale, in aq. H2SO4","Distrib.",,"H9",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4331","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-0.99,24,"In aq. HCl solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2","HCl" +"perrin_supp4331","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-1.07,24,"In aq. HClO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2 (assumed)","HClO4" +"perrin_supp4331","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-1.02,24,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2 (assumed)","H2SO4" +"perrin_supp4331","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-1.11,24,"In aq. HNO3 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2 (assumed)","HNO3" +"perrin_supp4331","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-0.98,24,"In aq. H3PO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2 (assumed)","H3PO4" +"perrin_supp4331","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-1.17,40,"No details","O6","Uncertain","V15",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4331","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-1.28,60,"No details","O6","Uncertain","V15",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4331","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-1.41,80,"No details","O6","Uncertain","V15",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4331","Nc1ccc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-0.96,25,"C=5x10-4M. 1% ethanol, aq.HCl solutions","O6","Uncertain","D7",,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"aq.HCl" +"perrin_supp4332","Nc1ccc(Cl)c([N+](=O)[O-])c1","InChI=1S/C6H5ClN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2","pKaH1",1.93,25,"Ho scale","O6","Approximate","L7",,,"aniline, 4-chloro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4333","Nc1cc(Cl)ccc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2","pKaH1",-1.48,25,"In aq. H3PO4 solutions, Ho scale","O6","Uncertain","H20",,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H3PO4" +"perrin_supp4333","Nc1cc(Cl)ccc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2","pKaH1",-1.54,25,"Ho scale","O6","Uncertain","S7",,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4333","Nc1cc(Cl)ccc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2","pKaH1",-1.5,25,"Ho scale",,,"M15",,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4333","Nc1cc(Cl)ccc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2","pKaH1",-1.44,24,"In aq. HCl solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2","HCl" +"perrin_supp4333","Nc1cc(Cl)ccc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2","pKaH1",-1.45,24,"In aq. HBr solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2 (assumed)","HBr" +"perrin_supp4333","Nc1cc(Cl)ccc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2","pKaH1",-1.55,24,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2 (assumed)","H2SO4" +"perrin_supp4333","Nc1cc(Cl)ccc1[N+](=O)[O-]","InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2","pKaH1",-1.6,24,"In aq. H3PO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2 (assumed)","H3PO4" +"perrin_supp4334","Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-]","InChI=1S/C6H3ClN4O6/c7-4-2(9(12)13)1-3(10(14)15)5(8)6(4)11(16)17/h1H,8H2","pKaH1",-9.71,25,"New Ho scale, in aq. H2SO4 solutions","O6","Uncertain","J13",,,"aniline, 3-chloro-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room temp.","H2SO4" +"perrin_supp4335","N#Cc1ccccc1N","InChI=1S/C7H6N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,9H2","pKaH1",0.77,25,"C=5x10-4M, 1% ethanol, aq.HCl solutions","O6","Approximate","D7",,,"aniline, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"aq.HCl" +"perrin_supp4335","N#Cc1ccccc1N","InChI=1S/C7H6N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,9H2","pKaH1",1.8,20,"C=0.1M","E3bg","Uncertain","G18",,,"aniline, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4336","N#Cc1cccc(N)c1","InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2","pKaH1",2.73,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7",,,"aniline, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4337","N#Cc1ccc(N)cc1","InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2","pKaH1",1.71,25,"C=5x10-4M, aq. HCl solutions","O6","Approximate","D7",,,"aniline, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4338","N#CCCNc1ccccc1","InChI=1S/C9H10N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,11H,4,8H2","pKaH1",4.5,20,"C=0.1M","E3bg","Approximate","G18",,,"aniline, N-(2-cyano)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4339","N#CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C9H7N5O6/c10-2-1-3-11-9-7(13(17)18)4-6(12(15)16)5-8(9)14(19)20/h4-5,11H,1,3H2","pKaH1",-8.5,20,"In aq. solutions, Ho scale","O6","Uncertain","G8",,,"aniline, N-cyanoethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4340","N#Cc1cc(N)cc([N+](=O)[O-])c1","InChI=1S/C7H5N3O2/c8-4-5-1-6(9)3-7(2-5)10(11)12/h1-3H,9H2","pKaH1",0.45,"not stated","In aq. solutions, containing 3% ethanol","O6","Uncertain","I1",,,"aniline, 5-cyano-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4340","N#Cc1cc(N)cc([N+](=O)[O-])c1","InChI=1S/C7H5N3O2/c8-4-5-1-6(9)3-7(2-5)10(11)12/h1-3H,9H2","pKaH1",0.47,"not","In aq. HClO4 solutions","O6","Uncertain","I1",,,"aniline, 5-cyano-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp4341","Nc1ccc(C2CCC2)cc1","InChI=1S/C10H13N/c11-10-6-4-9(5-7-10)8-2-1-3-8/h4-8H,1-3,11H2","pKaH1",4.8,20,,"E3dg","Approximate","S24",,,"aniline, 4-cyclobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4342","Nc1ccc(C2CCCCC2)cc1","InChI=1S/C12H17N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5,13H2","pKaH1",4.96,"not stated","Insufficient details","O","Uncertain","S25",,,"aniline, 4-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4343","CCc1ccc(N(CC[N+]2(C)CCCCC2)C2CCCCC2)cc1","InChI=1S/C22H37N2/c1-3-20-12-14-22(15-13-20)23(21-10-6-4-7-11-21)16-19-24(2)17-8-5-9-18-24/h12-15,21H,3-11,16-19H2,1-2H3/q+1","pKaH1",3.8,25,,"E3bg","Approximate","V9",,,"aniline, N-cyclohexyl-p-ethyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4344","C[N+]1(CCN(c2ccc(F)cc2)C2CCCCC2)CCCCC1","InChI=1S/C20H32FN2/c1-23(15-6-3-7-16-23)17-14-22(19-8-4-2-5-9-19)20-12-10-18(21)11-13-20/h10-13,19H,2-9,14-17H2,1H3/q+1","pKaH1",3.35,25,,"E3bg","Approximate","V9",,,"aniline, N-cyclohexyl-p-fluoro-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4345","COc1ccc(N(CC[N+]2(C)CCCCC2)C2CCCCC2)cc1","InChI=1S/C21H35N2O/c1-23(16-7-4-8-17-23)18-15-22(19-9-5-3-6-10-19)20-11-13-21(24-2)14-12-20/h11-14,19H,3-10,15-18H2,1-2H3/q+1","pKaH1",3.87,25,,"E3bg","Approximate","V9",,,"aniline, N-cyclohexyl-p-methoxy-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4346","C[NH+]1CCCCC1CCN(CC1CCCCC1)c1ccccc1","InChI=1S/C21H34N2/c1-22-16-9-8-12-20(22)15-17-23(21-13-6-3-7-14-21)18-19-10-4-2-5-11-19/h3,6-7,13-14,19-20H,2,4-5,8-12,15-18H2,1H3/p+1","pKaH1",2.2,25,,"O",,"S37",,,"aniline, N-cyclohexylmethyl-N-[2-(N-methyl)piperidinium)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4347","Cc1ccc(N(CC[N+]2(C)CCCCC2)C2CCCCC2)cc1","InChI=1S/C21H35N2/c1-19-11-13-21(14-12-19)22(20-9-5-3-6-10-20)15-18-23(2)16-7-4-8-17-23/h11-14,20H,3-10,15-18H2,1-2H3/q+1","pKaH1",3.77,25,,"E3bg","Approximate","V9",,,"aniline, N-cyclohexyl-p-methyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4348","C[NH+]1CCCCC1CCN(c1ccccc1)C1CCCCC1","InChI=1S/C20H32N2/c1-21-16-9-8-10-18(21)15-17-22(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2,4-5,11-12,18,20H,3,6-10,13-17H2,1H3/p+1","pKaH1",3.36,25,,"O",,"S37",,,"aniline, N-cyclohexyl-N-[2-(N-methyl)piperidium]ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4349","Nc1ccc(C2CCCC2)cc1","InChI=1S/C11H15N/c12-11-7-5-10(6-8-11)9-3-1-2-4-9/h5-9H,1-4,12H2","pKaH1",5.1,"not_stated","Insufficient details","O","Uncertain","S25",,,"aniline, 4-cyclopentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4350","Nc1ccccc1C1CC1","InChI=1S/C9H11N/c10-9-4-2-1-3-8(9)7-5-6-7/h1-4,7H,5-6,10H2","pKaH1",4.3,20,,"E3dg","Uncertain","S24",,,"aniline, 2-cyclopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4351","Nc1ccc(C2CC2)cc1","InChI=1S/C9H11N/c10-9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2,10H2","pKaH1",4.9,20,,"E3dg","Approximate","S24",,,"aniline, 4-cyclopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4352","Nc1ccc(N)c(N)c1","InChI=1S/C6H9N3/c7-4-1-2-5(8)6(9)3-4/h1-3H,7-9H2","pKaH1",5.5,25,"Absorption spectrum-pH plot anomalous below pH5","O5","Uncertain","Y3",,,"aniline, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4353","Nc1ccc(Br)cc1Br","InChI=1S/C6H5Br2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2","pKaH1",1.867,25,"C=9x10-5M, I=0.006-0.030","O1","Reliable","R15",,,"aniline, 2,4-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4353","Nc1ccc(Br)cc1Br","InChI=1S/C6H5Br2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2","pKaH1",1.83,25,"C=5x10-4M, 1% ethanol, aq.HCl solutions","O6","Approximate","D7",,,"aniline, 2,4-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"aq.HCl" +"perrin_supp4354","Nc1cc(Br)ccc1Br","InChI=1S/C6H5Br2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2","pKaH1",1.44,25,"C=5x10-4M, 1% ethanol, aq.HCl solutions","O6","Approximate","D7",,,"aniline, 2,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"aq.HCl" +"perrin_supp4355","Nc1c(Br)cccc1Br","InChI=1S/C6H5Br2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2","pKaH1",0.168,25,"C=5x10-5M, I=0.10-1.0","O1","Reliable","R15",,,"aniline, 2,6-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4356","Nc1cc(Br)cc(Br)c1","InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.557,10,"(m), 0.03-0.05M phosphate buffers","O1,R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4356","Nc1cc(Br)cc(Br)c1","InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.488,15,"(m), 0.03-0.05M phosphate buffers","O1,R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4356","Nc1cc(Br)cc(Br)c1","InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.419,20,"(m), 0.03-0.05M phosphate buffers","O1,R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4356","Nc1cc(Br)cc(Br)c1","InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.355,25,"(m), 0.03-0.05M phosphate buffers","O1,R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4356","Nc1cc(Br)cc(Br)c1","InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.291,30,"(m), 0.03-0.05M phosphate buffers","O1,R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4356","Nc1cc(Br)cc(Br)c1","InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.234,35,"(m), 0.03-0.05M phosphate buffers","O1,R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4356","Nc1cc(Br)cc(Br)c1","InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.175,40,"(m), 0.03-0.05M phosphate buffers","O1,R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4356","Nc1cc(Br)cc(Br)c1","InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.12,45,"(m), 0.03-0.05M phosphate buffers","O1,R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4356","Nc1cc(Br)cc(Br)c1","InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.063,50,"(m), 0.03-0.05M phosphate buffers","O1,R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4356","Nc1cc(Br)cc(Br)c1","InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.005,55,"(m), 0.03-0.05M phosphate buffers","O1,R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4356","Nc1cc(Br)cc(Br)c1","InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",1.95,60,"(m), 0.03-0.05M phosphate buffers","O1,R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4357","Nc1c(Br)cc(Br)cc1[N+](=O)[O-]","InChI=1S/C6H4Br2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2","pKaH1",-2.98,25,"No details",,"Uncertain","K32",,,"aniline, 2,4-dibromo-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4358","CCCCOc1ccc(OCCCC)c(N)c1","InChI=1S/C14H23NO2/c1-3-5-9-16-12-7-8-14(13(15)11-12)17-10-6-4-2/h7-8,11H,3-6,9-10,15H2,1-2H3","pKaH1",3.96,,"Insufficient details","O","Uncertain","W14",,,"aniline, 2,5-di-n-butoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4359","CCNc1cc(C(=O)O)c(NCC)cc1C(=O)O","InChI=1S/C12H16N2O4/c1-3-13-9-5-8(12(17)18)10(14-4-2)6-7(9)11(15)16/h5-6,13-14H,3-4H2,1-2H3,(H,15,16)(H,17,18)","pKaH1",2.15,22,"C=0.002-0.005M, I=0.1(KCl)","E3bg","Uncertain","U2",,,"aniline, 2,5-dicarboxy-N-ethyl-4-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4359","CCNc1cc(C(=O)O)c(NCC)cc1C(=O)O","InChI=1S/C12H16N2O4/c1-3-13-9-5-8(12(17)18)10(14-4-2)6-7(9)11(15)16/h5-6,13-14H,3-4H2,1-2H3,(H,15,16)(H,17,18)","pKa1",7,22,"C=0.002-0.005M, I=0.1(KCl)","E3bg","Uncertain","U2",,,"aniline, 2,5-dicarboxy-N-ethyl-4-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp4360","O=C(O)c1ccc(C(=O)O)c(NCCO)c1","InChI=1S/C10H11NO5/c12-4-3-11-8-5-6(9(13)14)1-2-7(8)10(15)16/h1-2,5,11-12H,3-4H2,(H,13,14)(H,15,16)","pKaH1",1.4,20,"I=0.1(KCl), ""mixed"" constants","E3bg","Uncertain","U3",,,"aniline, 2,5-dicarboxy-N-(2-hydroxy)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4360","O=C(O)c1ccc(C(=O)O)c(NCCO)c1","InChI=1S/C10H11NO5/c12-4-3-11-8-5-6(9(13)14)1-2-7(8)10(15)16/h1-2,5,11-12H,3-4H2,(H,13,14)(H,15,16)","pKa1",3.4,20,"I=0.1(KCl), ""mixed"" constants","E3bg","Uncertain","U3",,,"aniline, 2,5-dicarboxy-N-(2-hydroxy)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp4360","O=C(O)c1ccc(C(=O)O)c(NCCO)c1","InChI=1S/C10H11NO5/c12-4-3-11-8-5-6(9(13)14)1-2-7(8)10(15)16/h1-2,5,11-12H,3-4H2,(H,13,14)(H,15,16)","pKa2",4.73,20,"I=0.1(KCl), ""mixed"" constants","E3bg","Uncertain","U3",,,"aniline, 2,5-dicarboxy-N-(2-hydroxy)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp4361","Nc1cccc(Cl)c1Cl","InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2","pKaH1",1.761,25,"C=4x10-4M, I=0.004-0.05","O1","Reliable","R14",,,"aniline, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4361","Nc1cccc(Cl)c1Cl","InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2","pKaH1",1.71,25,"C=5x10-4M, 1% ethanol","O5","Approximate","D7",,,"aniline, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4362","Nc1ccc(Cl)cc1Cl","InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2","pKaH1",2.016,25,"C=4x10-4g, - I=0.003-0.02M","O1","Reliable","R14",,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4362","Nc1ccc(Cl)cc1Cl","InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2","pKaH1",2.02,25,"I=0.02, C=5x10-4M. 1% ethanol","O5","Approximate","D7",,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4362","Nc1ccc(Cl)cc1Cl","InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2","pKaH1",2.03,,"Insufficient details","O","Uncertain","W14",,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4363","Nc1cc(Cl)ccc1Cl","InChI=1S/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2","pKaH1",1.529,25,"C=4x10-4M, I=0.007-0.05","O1","Reliable","R14",,,"aniline, 2,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4364","Nc1c(Cl)cccc1Cl","InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2","pKaH1",0.422,25,"C=10-4M, I=0.17-0.59","O1","Reliable","R14",,,"aniline, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4365","Nc1ccc(Cl)c(Cl)c1","InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2","pKaH1",2.968,25,"C=5x10-4M, I=0.0002-0.003","O1","Reliable","R14",,,"aniline, 3,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4365","Nc1ccc(Cl)c(Cl)c1","InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2","pKaH1",3,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7",,,"aniline, 3,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4366","Nc1cc(Cl)cc(Cl)c1","InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.579,10,"(m), In 0.03-0.05M phosphate buffer","O1, R4","Reliable","B60",,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4366","Nc1cc(Cl)cc(Cl)c1","InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.509,15,"(m), In 0.03-0.05M phosphate buffer","O1, R4","Reliable","B60",,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4366","Nc1cc(Cl)cc(Cl)c1","InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.44,20,"(m), In 0.03-0.05M phosphate buffer","O1, R4","Reliable","B60",,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4366","Nc1cc(Cl)cc(Cl)c1","InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.371,25,"(m), In 0.03-0.05M phosphate buffer","O1, R4","Reliable","B60",,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4366","Nc1cc(Cl)cc(Cl)c1","InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.309,30,"(m), In 0.03-0.05M phosphate buffer","O1, R4","Reliable","B60",,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4366","Nc1cc(Cl)cc(Cl)c1","InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.247,35,"(m), In 0.03-0.05M phosphate buffer","O1, R4","Reliable","B60",,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4366","Nc1cc(Cl)cc(Cl)c1","InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.19,40,"(m), In 0.03-0.05M phosphate buffer","O1, R4","Reliable","B60",,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4366","Nc1cc(Cl)cc(Cl)c1","InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.134,45,"(m), In 0.03-0.05M phosphate buffer","O1, R4","Reliable","B60",,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4366","Nc1cc(Cl)cc(Cl)c1","InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.077,50,"(m), In 0.03-0.05M phosphate buffer","O1, R4","Reliable","B60",,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4366","Nc1cc(Cl)cc(Cl)c1","InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.017,55,"(m), In 0.03-0.05M phosphate buffer","O1, R4","Reliable","B60",,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4366","Nc1cc(Cl)cc(Cl)c1","InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",1.961,60,"(m), In 0.03-0.05M phosphate buffer","O1, R4","Reliable","B60",,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4366","Nc1cc(Cl)cc(Cl)c1","InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.383,25,"C=10-4M, I=0.001-0.008","O1","Reliable","R14",,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4366","Nc1cc(Cl)cc(Cl)c1","InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.42,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7","Thermodynamic quantities are derived from the results",,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4367","CSc1cc(Cl)c(N)cc1Cl","InChI=1S/C7H7Cl2NS/c1-11-7-3-4(8)6(10)2-5(7)9/h2-3H,10H2,1H3","pKaH1",1.7,30,"In aq. HCl solutions","O5","Approximate","S26",,,"aniline, 2,5-dichloro-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4368","CSc1cc(Cl)c(N)c(Cl)c1","InChI=1S/C7H7Cl2NS/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3","pKaH1",0.35,30,"In aq. HCl solutions","O5","Approximate","S26",,,"aniline, 2,6-dichloro-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4369","CSc1c(Cl)cc(N)cc1Cl","InChI=1S/C7H7Cl2NS/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3","pKaH1",1.67,30,"In aq. HCl solutions","O5","Approximate","S26",,,"aniline, 3,5-dichloro-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4370","Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2","pKaH1",-2.99,15,"Ho scale, in aq. H2SO4 solutions","O6","Uncertain","T18",,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4370","Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2","pKaH1",-3.01,25,"Ho scale, in aq. H2SO4 solutions","O6","Uncertain","T18",,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4370","Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2","pKaH1",-3.04,35,"Ho scale, in aq. H2SO4 solutions","O6","Uncertain","T18",,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4370","Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2","pKaH1",-3.07,45,"Ho scale, in aq. H2SO4 solutions","O6","Uncertain","T18",,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4370","Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2","pKaH1",-3.1,55,"Ho scale, in aq. H2SO4 solutions","O6","Uncertain","T18",,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4370","Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2","pKaH1",-3.28,25,"Ho scale, in aq. H2SO4, integrating area under absorption curve","O6","Uncertain","R34",,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4370","Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2","pKaH1",-3.33,24,"In aq. HCl solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2","HCl" +"perrin_supp4370","Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2","pKaH1",-3.24,24,"In aq. HBr solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2 (assumed)","HBr" +"perrin_supp4370","Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2","pKaH1",-3.28,24,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2 (assumed)","H2SO4" +"perrin_supp4370","Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2","pKaH1",-3.3,24,"In aq. HNO3 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2 (assumed)","HNO3" +"perrin_supp4370","Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2","pKaH1",-3.02,24,"In aq. H3PO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2 (assumed)","H3PO4" +"perrin_supp4370","Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2","pKaH1",-3.07,40,"No details","O6","Uncertain","V15",,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4370","Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]","InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2","pKaH1",-3.14,60,"No details","O6","Uncertain","V15",,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4371","Nc1cc(Cl)c([N+](=O)[O-])cc1Cl","InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2","pKaH1",-1.78,25,"Ho scale, in aq. H2SO4 solutions","O6","Uncertain","J13",,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","Room temp.","H2SO4" +"perrin_supp4371","Nc1cc(Cl)c([N+](=O)[O-])cc1Cl","InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2","pKaH1",-1.7,15,"Ho scale, in aq. H2SO4 solutions","O6","Uncertain","T18",,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4371","Nc1cc(Cl)c([N+](=O)[O-])cc1Cl","InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2","pKaH1",-1.74,25,"Ho scale, in aq. H2SO4 solutions","O6","Uncertain","T18",,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4371","Nc1cc(Cl)c([N+](=O)[O-])cc1Cl","InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2","pKaH1",-1.79,35,"Ho scale, in aq. H2SO4 solutions","O6","Uncertain","T18",,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4371","Nc1cc(Cl)c([N+](=O)[O-])cc1Cl","InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2","pKaH1",-1.83,45,"Ho scale, in aq. H2SO4 solutions","O6","Uncertain","T18",,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4371","Nc1cc(Cl)c([N+](=O)[O-])cc1Cl","InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2","pKaH1",-1.87,55,"Ho scale, in aq. H2SO4 solutions","O6","Uncertain","T18",,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4371","Nc1cc(Cl)c([N+](=O)[O-])cc1Cl","InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2","pKaH1",-1.79,24,"In aq. HClO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2","HClO4" +"perrin_supp4371","Nc1cc(Cl)c([N+](=O)[O-])cc1Cl","InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2","pKaH1",-1.9,24,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2 (assumed)","H2SO4" +"perrin_supp4372","Nc1c(Cl)cc([N+](=O)[O-])cc1Cl","InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2","pKaH1",-3.27,25,"Ho scale, in aq. H2SO4 solutions","O6","Uncertain","J13",,,"aniline, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","Room temp.","H2SO4" +"perrin_supp4372","Nc1c(Cl)cc([N+](=O)[O-])cc1Cl","InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2","pKaH1",-3.2,25,"Ho scale","O6","Uncertain","S7",,,"aniline, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4372","Nc1c(Cl)cc([N+](=O)[O-])cc1Cl","InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2","pKaH1",-3.2,24,"In aq. HClO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2","HClO4" +"perrin_supp4372","Nc1c(Cl)cc([N+](=O)[O-])cc1Cl","InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2","pKaH1",-2.55,24,"In aq. HNO3 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2 (assumed)","HNO3" +"perrin_supp4373","CCOc1ccc(OCC)c(N)c1","InChI=1S/C10H15NO2/c1-3-12-8-5-6-10(13-4-2)9(11)7-8/h5-7H,3-4,11H2,1-2H3","pKaH1",3.94,,"Insufficient details","O","Uncertain","W14",,,"aniline, 2,5-diethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4374","CCN(CC)c1ccccc1","InChI=1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3","pKaH1",6.57,25,"I=0.004","E3bg","Approximate","A56",,,"aniline, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4374","CCN(CC)c1ccccc1","InChI=1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3","pKaH1",6.52,25,"I=0.004","O","Uncertain","F12",,,"aniline, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4375","CCN(CC)c1ccc(N)cc1","InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3","pKaH1",7.96,,"Insufficient details","O","Uncertain","W14",,,"aniline, 4-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4376","CCN(CC)c1ccc(N)c(C)c1","InChI=1S/C11H18N2/c1-4-13(5-2)10-6-7-11(12)9(3)8-10/h6-8H,4-5,12H2,1-3H3","pKaH1",8.15,,"Insufficient details","O","Uncertain","W14",,,"aniline, 4-diethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4377","CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C10H13N3O4/c1-3-11(4-2)9-6-5-8(12(14)15)7-10(9)13(16)17/h5-7H,3-4H2,1-2H3","pKaH1",0.21,26,"Special scale for tertiary amines, in aq. H2SO4 solution","O6","Uncertain","A51",,,"aniline, N,N-diethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","26+2","H2SO4" +"perrin_supp4378","CCN(CC)c1ccccc1C","InChI=1S/C11H17N/c1-4-12(5-2)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3","pKaH1",7.2,25,"I=0.004","E3bg","Approximate","A56",,,"aniline, N,N-diethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4379","CCN(CC)c1cccc(C)c1","InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3","pKaH1",6.7,25,"I=0.004","E3bg","Approximate","A56",,,"aniline, N,N-diethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4380","CCN(CC)c1ccc(C)cc1","InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3","pKaH1",7.03,25,"I=0.004","E3bg","Approximate","A56",,,"aniline, N,N-diethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4381","CCN(CC)c1ccc([N+](=O)[O-])cc1","InChI=1S/C10H14N2O2/c1-3-11(4-2)9-5-7-10(8-6-9)12(13)14/h5-8H,3-4H2,1-2H3","pKaH1",1.75,25,,"O6","Approximate","E1",,,"aniline, N,N-diethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4382","CCN(CC)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C10H12N4O6/c1-3-11(4-2)10-8(13(17)18)5-7(12(15)16)6-9(10)14(19)20/h5-6H,3-4H2,1-2H3","pKaH1",-5.71,26,"Special scale for tertiary amines, in aq. H2SO4 solutions","O6","Uncertain","A51",,,"aniline, N.N-diethyl-2,4,6-trinitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","26+2","H2SO4" +"perrin_supp4383","Nc1cc(I)cc(I)c1","InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.569,10,"(m), 0.03-0.05M phosphate buffers","O1, R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4383","Nc1cc(I)cc(I)c1","InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.498,15,"(m), 0.03-0.05M phosphate buffers","O1, R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4383","Nc1cc(I)cc(I)c1","InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.428,20,"(m), 0.03-0.05M phosphate buffers","O1, R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4383","Nc1cc(I)cc(I)c1","InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.368,25,"(m), 0.03-0.05M phosphate buffers","O1, R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4383","Nc1cc(I)cc(I)c1","InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.304,30,"(m), 0.03-0.05M phosphate buffers","O1, R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4383","Nc1cc(I)cc(I)c1","InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.245,35,"(m), 0.03-0.05M phosphate buffers","O1, R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4383","Nc1cc(I)cc(I)c1","InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.19,40,"(m), 0.03-0.05M phosphate buffers","O1, R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4383","Nc1cc(I)cc(I)c1","InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.133,45,"(m), 0.03-0.05M phosphate buffers","O1, R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4383","Nc1cc(I)cc(I)c1","InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.081,50,"(m), 0.03-0.05M phosphate buffers","O1, R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4383","Nc1cc(I)cc(I)c1","InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",2.026,55,"(m), 0.03-0.05M phosphate buffers","O1, R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4383","Nc1cc(I)cc(I)c1","InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2","pKaH1",1.978,60,"(m), 0.03-0.05M phosphate buffers","O1, R4","Reliable","B60","Thermodynamic quantities are derived from the results",,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4384","CSc1c(I)cc(N)cc1I","InChI=1S/C7H7I2NS/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3","pKaH1",1.15,30,"In aq. HCl solutions","O5","Approximate","S26",,,"aniline, 3,5-diiodo-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4385","CC(C)N(c1ccccc1)C(C)C","InChI=1S/C12H19N/c1-10(2)13(11(3)4)12-8-6-5-7-9-12/h5-11H,1-4H3","pKaH1",8.14,25,"Extrapolated from EtOH/H2O solutions","E3bg","Approximate","R11",,,"aniline, N,N-diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"EtOH/H2O" +"perrin_supp4386","COc1ccc(OC)c(N)c1","InChI=1S/C8H11NO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,9H2,1-2H3","pKaH1",3.93,,"Insufficient details","O","Uncertain","W14",,,"aniline, 2,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4387","COc1cc(N)cc(OC)c1","InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3","pKaH1",4.224,5,"(m), I=0.02 to 0.060","O1, R4","Reliable","B60",,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4387","COc1cc(N)cc(OC)c1","InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3","pKaH1",4.128,10,"(m), I=0.02 to 0.060","O1, R4","Reliable","B60",,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4387","COc1cc(N)cc(OC)c1","InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3","pKaH1",4.036,15,"(m), I=0.02 to 0.060","O1, R4","Reliable","B60",,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4387","COc1cc(N)cc(OC)c1","InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3","pKaH1",3.947,20,"(m), I=0.02 to 0.060","O1, R4","Reliable","B60",,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4387","COc1cc(N)cc(OC)c1","InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3","pKaH1",3.86,25,"(m), I=0.02 to 0.060","O1, R4","Reliable","B60",,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4387","COc1cc(N)cc(OC)c1","InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3","pKaH1",3.78,30,"(m), I=0.02 to 0.060","O1, R4","Reliable","B60",,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4387","COc1cc(N)cc(OC)c1","InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3","pKaH1",3.702,35,"(m), I=0.02 to 0.060","O1, R4","Reliable","B60",,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4387","COc1cc(N)cc(OC)c1","InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3","pKaH1",3.629,40,"(m), I=0.02 to 0.060","O1, R4","Reliable","B60",,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4387","COc1cc(N)cc(OC)c1","InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3","pKaH1",3.563,45,"(m), I=0.02 to 0.060","O1, R4","Reliable","B60",,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4387","COc1cc(N)cc(OC)c1","InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3","pKaH1",3.498,50,"(m), I=0.02 to 0.060","O1, R4","Reliable","B60",,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4388","CN(C)c1ccccc1","InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3","pKaH1",5.07,25,,"O","Uncertain","F12",,,"aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4388","CN(C)c1ccccc1","InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3","pKaH1",4.22,,,,,"K45",,,"aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4389","CNc1ccccc1C","InChI=1S/C8H11N/c1-7-5-3-4-6-8(7)9-2/h3-6,9H,1-2H3","pKaH1",4.6,25,"I=0.004","E3bg","Approximate","A56",,,"aniline, N,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4389","CNc1ccccc1C","InChI=1S/C8H11N/c1-7-5-3-4-6-8(7)9-2/h3-6,9H,1-2H3","pKaH1",5.08,,"I=0.004",,,"K45",,,"aniline, N,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4390","CNc1cccc(C)c1","InChI=1S/C8H11N/c1-7-4-3-5-8(6-7)9-2/h3-6,9H,1-2H3","pKaH1",4.85,25,"I=0.004","E3bg","Approximate","A56",,,"aniline, N,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4391","CNc1ccc(C)cc1","InChI=1S/C8H11N/c1-7-3-5-8(9-2)6-4-7/h3-6,9H,1-2H3","pKaH1",5.25,25,"I=0.004","E3bg","Approximate","A56",,,"aniline, N,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4391","CNc1ccc(C)cc1","InChI=1S/C8H11N/c1-7-3-5-8(9-2)6-4-7/h3-6,9H,1-2H3","pKaH1",4.71,,"I=0.004",,,"K45",,,"aniline, N,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4392","Cc1ccc(N)c(C)c1","InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3","pKaH1",4.85,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7",,,"aniline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4392","Cc1ccc(N)c(C)c1","InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3","pKaH1",4.6,,"I=0.02, C=5x10-4M, 1% ethanol",,,"K45",,,"aniline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4393","Cc1cccc(C)c1N","InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3","pKaH1",3.937,20,"I=0.1(acetate buffers), C=8x10-4M pK of 4-d-2,6-dimethylaniline relative to, 2,6-dimethylaniline pk=3.9436","O5","Approximate","B45",,,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4393","Cc1cccc(C)c1N","InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3","pKaH1",3.95,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7",,,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4393","Cc1cccc(C)c1N","InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3","pKaH1",3.55,,"I=0.02, C=5x10-4M, 1% ethanol",,,"K45",,,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4394","Cc1cc(C)cc(N)c1","InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3","pKaH1",5.161,5,"(m), I=0.04 to 0.110","O1, R4","Reliable","B60",,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4394","Cc1cc(C)cc(N)c1","InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3","pKaH1",5.058,10,"(m), I=0.04 to 0.110","O1, R4","Reliable","B60",,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4394","Cc1cc(C)cc(N)c1","InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3","pKaH1",4.955,15,"(m), I=0.04 to 0.110","O1, R4","Reliable","B60",,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4394","Cc1cc(C)cc(N)c1","InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3","pKaH1",4.86,20,"(m), I=0.04 to 0.110","O1, R4","Reliable","B60",,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4394","Cc1cc(C)cc(N)c1","InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3","pKaH1",4.765,25,"(m), I=0.04 to 0.110","O1, R4","Reliable","B60",,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4394","Cc1cc(C)cc(N)c1","InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3","pKaH1",4.677,30,"(m), I=0.04 to 0.110","O1, R4","Reliable","B60",,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4394","Cc1cc(C)cc(N)c1","InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3","pKaH1",4.59,35,"(m), I=0.04 to 0.110","O1, R4","Reliable","B60",,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4394","Cc1cc(C)cc(N)c1","InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3","pKaH1",4.507,40,"(m), I=0.04 to 0.110","O1, R4","Reliable","B60",,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4394","Cc1cc(C)cc(N)c1","InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3","pKaH1",4.43,45,"(m), I=0.04 to 0.110","O1, R4","Reliable","B60",,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4394","Cc1cc(C)cc(N)c1","InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3","pKaH1",4.358,50,"(m), I=0.04 to 0.110","O1, R4","Reliable","B60",,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4394","Cc1cc(C)cc(N)c1","InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3","pKaH1",4.75,,"Insufficient details","O","Uncertain","W14","Thermodynamic quantities are derived from the results",,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4395","CN(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C8H9N3O4/c1-9(2)7-4-3-6(10(12)13)5-8(7)11(14)15/h3-5H,1-2H3","pKaH1",-1,24,"In aq. H2SO4 solution Ho scale","O6","Uncertain","V15",,,"aniline, N,N-dimethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2","H2SO4" +"perrin_supp4396","CN(C)c1ccc([N+](=O)[O-])cc1","InChI=1S/C8H10N2O2/c1-9(2)7-3-5-8(6-4-7)10(11)12/h3-6H,1-2H3","pKaH1",0.65,25,"Special scale for tertiary amines, in aq. H2SO4 solution","O6","Approximate","E1",,,"aniline, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4396","CN(C)c1ccc([N+](=O)[O-])cc1","InChI=1S/C8H10N2O2/c1-9(2)7-3-5-8(6-4-7)10(11)12/h3-6H,1-2H3","pKaH1",0.66,26,"Special scale for tertiary amines, in aq. H2SO4 solution","O6","Uncertain","A51",,,"aniline, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","26+2","H2SO4" +"perrin_supp4397","CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3","pKaH1",-6.55,26,"Special scale for tertiary amines, in aq. H2SO4 solution","O6","Uncertain","A51",,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","26+2","H2SO4" +"perrin_supp4397","CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3","pKaH1",-6.26,20,"Ho scale corrected for effect of medium on spectra","O6","Uncertain","G28",,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4397","CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3","pKaH1",-4.98,25,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","Y8",,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4397","CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3","pKaH1",-4.75,0,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4397","CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3","pKaH1",-4.71,15,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4397","CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3","pKaH1",-4.54,45,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4398","Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2","pKaH1",-4.52,20,"In aq. H2SO4 solutions","O6","Uncertain","G20",,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4398","Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2","pKaH1",-4.56,33,"In aq. H2SO4 solutions","O6","Uncertain","H12",,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4398","Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2","pKaH1",-4.53,25,"Ho scale, in aq. H2SO4 solutions","O6","Uncertain","J13",,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","Room temp.","H2SO4" +"perrin_supp4398","Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2","pKaH1",-4.33,25,"In aq. HClO4 solutions","O6","Uncertain","S16",,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp4398","Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2","pKaH1",-4.27,15,"Ho scale, aq. H2SO4","O6","Uncertain","T18",,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4398","Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2","pKaH1",-4.27,25,"Ho scale, aq. H2SO4","O6","Uncertain","T18",,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4398","Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2","pKaH1",-4.28,35,"Ho scale, aq. H2SO4","O6","Uncertain","T18",,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4398","Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2","pKaH1",-4.28,45,"Ho scale, aq. H2SO4","O6","Uncertain","T18",,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4398","Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2","pKaH1",-4.29,55,"Ho scale, aq. H2SO4","O6","Uncertain","T18",,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4398","Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2","pKaH1",-4.41,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","G8",,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4398","Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2","pKaH1",-4.45,24,"In aq. H2SO4 solutions Ho scale","O6","Uncertain","V15",,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2","H2SO4" +"perrin_supp4398","Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2","pKaH1",-4.58,24,"In aq. HCl solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2 (assumed)","HCl" +"perrin_supp4398","Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2","pKaH1",-4.39,24,"In aq. HBr solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2 (assumed)","HBr" +"perrin_supp4398","Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2","pKaH1",-4.26,24,"In aq. HClO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2 (assumed)","HClO4" +"perrin_supp4398","Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2","pKaH1",-4.96,24,"In aq. H3PO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2 (assumed)","H3PO4" +"perrin_supp4399","Nc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-5-3-4(8(10)11)1-2-6(5)9(12)13/h1-3H,7H2","pKaH1",-2.49,25,,"O6","Uncertain","H20",,,"aniline, 2,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4400","Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2","pKaH1",-5.54,25,"New Ho scale, in aq. H2SO4 solutions","O6","Uncertain","J13",,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","Room temp.","H2SO4" +"perrin_supp4400","Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2","pKaH1",-5.41,15,"Ho scale, in aq. H2SO4","O6","Uncertain","T18",,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4400","Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2","pKaH1",-5.37,25,"Ho scale, in aq. H2SO4","O6","Uncertain","T18",,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4400","Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2","pKaH1",-5.34,35,"Ho scale, in aq. H2SO4","O6","Uncertain","T18",,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4400","Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2","pKaH1",-5.3,45,"Ho scale, in aq. H2SO4","O6","Uncertain","T18",,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4400","Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2","pKaH1",-5.26,55,"Ho scale, in aq. H2SO4","O6","Uncertain","T18",,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4400","Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2","pKaH1",-5.6,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","G8",,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4400","Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2","pKaH1",-5.64,24,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2","H2SO4" +"perrin_supp4400","Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]","InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2","pKaH1",-5.25,24,"In aq. HClO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2 (assumed)","HClO4" +"perrin_supp4401","Nc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1","InChI=1S/C6H5N3O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H,7H2","pKaH1",-1.2,"not stated","In aq. Hcl solutions","O6","Uncertain","I2",,,"aniline, 3,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"Hcl" +"perrin_supp4402","Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1","InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2","pKaH1",0.335,10,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4","Approximate","B60",,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4402","Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1","InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2","pKaH1",0.298,15,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4","Approximate","B60",,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4402","Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1","InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2","pKaH1",0.263,20,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4","Approximate","B60",,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4402","Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1","InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2","pKaH1",0.229,25,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4","Approximate","B60",,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4402","Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1","InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2","pKaH1",0.199,30,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4","Approximate","B60",,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4402","Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1","InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2","pKaH1",0.167,35,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4","Approximate","B60",,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4402","Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1","InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2","pKaH1",0.137,40,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4","Approximate","B60",,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4402","Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1","InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2","pKaH1",0.106,45,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4","Approximate","B60",,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4402","Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1","InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2","pKaH1",0.077,50,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4","Approximate","B60",,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4402","Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1","InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2","pKaH1",0.05,55,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4","Approximate","B60",,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4402","Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1","InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2","pKaH1",0.023,60,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4","Approximate","B60",,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4402","Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1","InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2","pKaH1",0.23,"not stated","In aq. HCl solutions, containing 3% ethanol","O6","Uncertain","I1",,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4402","Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1","InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2","pKaH1",0.17,"not","In aq. HClO4 solutions","O6","Uncertain","I1",,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp4402","Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1","InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2","pKaH1",0.23,25,"C=5x10-4M, 1% ethanol, in aq. Hcl solutions","O6","Approximate","D7","Thermodynamic quantities are derived from the results",,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"Hcl" +"perrin_supp4403","CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C9H11N3O4/c1-2-5-10-8-4-3-7(11(13)14)6-9(8)12(15)16/h3-4,6,10H,2,5H2,1H3","pKaH1",-4.37,20,"In aq. H2SO4 solutions Ho scale","O6","Uncertain","G8",,,"aniline, 2,4-dinitro-N-propyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4404","c1ccc(N(c2ccccc2)c2ccccc2)cc1","InChI=1S/C18H15N/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H","pKaH1",-5,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",,"Uncertain","A52",,,"aniline, N,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4405","CCOc1ccc(N)cc1","InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","pKaH1",5.24,25,,"E","Uncertain","L28",,,"aniline, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4406","CCOC(=O)c1ccccc1N","InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3","pKaH1",2.39,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7",,,"aniline, 2-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4407","CCOC(=O)c1ccc(N)cc1","InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3","pKaH1",2.52,25,"I=0.02M, C=5x10-4M, 1% ethanol","O5","Approximate","D7",,,"aniline, 4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4408","CCOC(=O)COc1ccc(N)cc1","InChI=1S/C10H13NO3/c1-2-13-10(12)7-14-9-5-3-8(11)4-6-9/h3-6H,2,7,11H2,1H3","pKaH1",5.09,25,"Insufficient details","E","Uncertain","L28",,,"aniline, 4-ethoxycarbonylmethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4409","CCOC(=O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C10H11N3O6/c1-2-19-10(14)6-11-8-4-3-7(12(15)16)5-9(8)13(17)18/h3-5,11H,2,6H2,1H3","pKaH1",-6.13,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","G8",,,"aniline, N-ethoxycarbonylmethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4410","CCOC(=O)CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C10H10N4O8/c1-2-22-9(15)5-11-10-7(13(18)19)3-6(12(16)17)4-8(10)14(20)21/h3-4,11H,2,5H2,1H3","pKaH1",-9.37,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","G8",,,"aniline, N-ethoxycarbonylmethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4411","CCOC(=O)c1cc(N)ccc1[N+](=O)[O-]","InChI=1S/C9H10N2O4/c1-2-15-9(12)7-5-6(10)3-4-8(7)11(13)14/h3-5H,2,10H2,1H3","pKaH1",-0.11,"not_stated","In aq. HCl solutions","O6","Uncertain","I2",,,"aniline, 3-ethoxycarbonyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4412","CCOC(=O)c1cc(N)cc([N+](=O)[O-])c1","InChI=1S/C9H10N2O4/c1-2-15-9(12)6-3-7(10)5-8(4-6)11(13)14/h3-5H,2,10H2,1H3","pKaH1",0.98,"not_stated","In aq. HCl solutions, containing 3% ethanol","O6","Uncertain","I1",,,"aniline, 3-ethoxycarbonyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4413","CCNc1ccccc1","InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3","pKaH1",5.12,25,"I=0.004","E3bg","Approximate","A56",,,"aniline, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4414","CCc1ccccc1N","InChI=1S/C8H11N/c1-2-7-5-3-4-6-8(7)9/h3-6H,2,9H2,1H3","pKaH1",4.3,25,"I=0.02, C=5x10-40, 1% ethanol","O5","Approximate","D7",,,"aniline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4415","CCc1ccc(N)cc1","InChI=1S/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3","pKaH1",5,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7",,,"aniline, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4416","CCC(CC)CN(CC[N+]1(C)CCCCC1)c1ccccc1","InChI=1S/C20H35N2/c1-4-19(5-2)18-21(20-12-8-6-9-13-20)14-17-22(3)15-10-7-11-16-22/h6,8-9,12-13,19H,4-5,7,10-11,14-18H2,1-3H3/q+1","pKaH1",3.79,25,,"E3bg","Approximate","V9",,,"aniline, N-(2-ethyl)butyl-N-[(N-methyl)piperidinium]ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4417","CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C8H9N3O4/c1-2-9-7-4-3-6(10(12)13)5-8(7)11(14)15/h3-5,9H,2H2,1H3","pKaH1",-4.46,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","G8",,,"aniline, N-ethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4418","CCN(CCO)c1ccccc1","InChI=1S/C10H15NO/c1-2-11(8-9-12)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3","pKaH1",5.77,25,,"E3ag","Uncertain","D17",,,"aniline, N-ethyl-N-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4419","CCNc1cc(O)ccc1[N+](=O)[O-]","InChI=1S/C8H10N2O3/c1-2-9-7-5-6(11)3-4-8(7)10(12)13/h3-5,9,11H,2H2,1H3","pKaH1",-0.61,25,,"O6","Approximate","E1",,,"aniline, N-ethyl-5-hydroxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4420","CCNc1ccccc1C","InChI=1S/C9H13N/c1-3-10-9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3","pKaH1",4.96,25,"I=0.004","E3bg","Approximate","A56",,,"aniline, N-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4421","CCNc1cccc(C)c1","InChI=1S/C9H13N/c1-3-10-9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3","pKaH1",5.25,25,"I=0.004","E3bg","Approximate","A56",,,"aniline, N-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4422","CCNc1ccc(C)cc1","InChI=1S/C9H13N/c1-3-10-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3","pKaH1",5.57,25,"I=0.004","E3bg","Approximate","A56",,,"aniline, N-ethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4423","CCN(CC[N+]1(C)CCCCC1)c1ccccc1","InChI=1S/C16H27N2/c1-3-17(16-10-6-4-7-11-16)12-15-18(2)13-8-5-9-14-18/h4,6-7,10-11H,3,5,8-9,12-15H2,1-2H3/q+1","pKaH1",2.77,25,,"E3bg","Approximate","V9",,,"aniline, N-ethyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4424","CCNc1ccccc1[N+](=O)[O-]","InChI=1S/C8H10N2O2/c1-2-9-7-5-3-4-6-8(7)10(11)12/h3-6,9H,2H2,1H3","pKaH1",-0.21,25,,"O6","Approximate","E1",,,"aniline, N-ethyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4425","CCNc1ccc([N+](=O)[O-])cc1","InChI=1S/C8H10N2O2/c1-2-9-7-3-5-8(6-4-7)10(11)12/h3-6,9H,2H2,1H3","pKaH1",0.94,25,,"O6","Approximate","E1",,,"aniline, N-ethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4426","CCCN(CC)c1ccccc1","InChI=1S/C11H17N/c1-3-10-12(4-2)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3","pKaH1",6.4,25,,"O","Uncertain","F12",,,"aniline, N-ethyl-N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4427","CCS(=O)(=O)c1ccc(N)cc1","InChI=1S/C8H11NO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","pKaH1",1.38,30,,,,"S27",,,"aniline, 4-ethylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4428","CCSc1ccc(N)cc1","InChI=1S/C8H11NS/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3","pKaH1",4,30,,,,"S27",,,"aniline, 4-ethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4429","CCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C8H8N4O6/c1-2-9-8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4,9H,2H2,1H3","pKaH1",-5.64,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","G8",,,"aniline, N-ethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4430","Nc1ccccc1F","InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",3.17,25,"I=0.02. C=5x10-4M 1% ethanol","O5","Approximate","D7",,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4431","Nc1cccc(F)c1","InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.57,25,"I=0.02 I=5x10-4M, 1% ethanol","O5","Approximate","D7",,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4432","Nc1ccc(F)cc1","InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.61,25,"I=0.02, C=5x10-4M 1% ethanol","O5","Approximate","D7",,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4433","Nc1cc([N+](=O)[O-])ccc1F","InChI=1S/C6H5FN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2","pKaH1",1.09,25,"Ho scale","O6","Approximate","L7",,,"aniline, 2-fluoro-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4434","Nc1ccc(F)cc1[N+](=O)[O-]","InChI=1S/C6H5FN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-0.44,25,"In aq. HClO4 solutions","O6","Uncertain","S16",,,"aniline, 4-fluoro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp4434","Nc1ccc(F)cc1[N+](=O)[O-]","InChI=1S/C6H5FN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2","pKaH1",-0.34,25,"In aq. HCl solutions","O6","Uncertain","S16",,,"aniline, 4-fluoro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4435","Nc1ccc(F)c([N+](=O)[O-])c1","InChI=1S/C6H5FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2","pKaH1",2.44,25,"I=0.02, C=5x10-4g. 1% ethanol","O5","Approximate","D7",,,"aniline, 4-fluoro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4435","Nc1ccc(F)c([N+](=O)[O-])c1","InChI=1S/C6H5FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2","pKaH1",2.36,,"I=0.02, C=5x10-4g. 1% ethanol","O5","Approximate","L7",,,"aniline, 4-fluoro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4436","Nc1ccccc1C=O","InChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-5H,8H2","pKaH1",1.36,20,,"O6","Approximate","A25",,,"aniline, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4437","N=C(N)Nc1ccc(N)cc1","InChI=1S/C7H10N4/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H,8H2,(H4,9,10,11)","pKaH1",11.6,,,,,"K24",,,"aniline, 4-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4438","CCCCCCCN(CC[N+]1(C)CCCCC1)c1ccccc1","InChI=1S/C21H37N2/c1-3-4-5-6-11-16-22(21-14-9-7-10-15-21)17-20-23(2)18-12-8-13-19-23/h7,9-10,14-15H,3-6,8,11-13,16-20H2,1-2H3/q+1","pKaH1",3.21,25,,"E3bg","Approximate","V9",,,"aniline, N-heptyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4439","CCCCCCN(CC[N+]1(C)CCCCC1)c1ccccc1","InChI=1S/C20H35N2/c1-3-4-5-10-15-21(20-13-8-6-9-14-20)16-19-22(2)17-11-7-12-18-22/h6,8-9,13-14H,3-5,7,10-12,15-19H2,1-2H3/q+1","pKaH1",3.13,25,,"E3bg","Approximate","V9",,,"aniline, N-n-hexyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4440","Nc1ccccc1O","InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKaH1",4.66,25,"I=0.02, C=5x10-4g, 1% ethanol","O5","Approximate","D7",,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4441","Nc1cccc(O)c1","InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2","pKaH1",4.31,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7",,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4442","Nc1ccc(O)cc1","InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2","pKaH1",5.48,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7",,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4443","N=C(NO)c1ccccc1N","InChI=1S/C7H9N3O/c8-6-4-2-1-3-5(6)7(9)10-11/h1-4,11H,8H2,(H2,9,10)","pKaH1",4.5,20,"C=0.1M","E3bg","Approximate","G18",,,"aniline, 2-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4443","N=C(NO)c1ccccc1N","InChI=1S/C7H9N3O/c8-6-4-2-1-3-5(6)7(9)10-11/h1-4,11H,8H2,(H2,9,10)","pKaH2",2.2,20,"C=0.1M","E3bg","Approximate","G18",,,"aniline, 2-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4444","N=C(CCNc1ccccc1)NO","InChI=1S/C9H13N3O/c10-9(12-13)6-7-11-8-4-2-1-3-5-8/h1-5,11,13H,6-7H2,(H2,10,12)","pKaH1",5.35,20,"C=0.1M","E3bg","Approximate","G18",,,"aniline, N-[2-(N-hydroxy)amidinoethyl]-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4444","N=C(CCNc1ccccc1)NO","InChI=1S/C9H13N3O/c10-9(12-13)6-7-11-8-4-2-1-3-5-8/h1-5,11,13H,6-7H2,(H2,10,12)","pKaH2",2.45,20,"C=0.1M","E3bg","Approximate","G18",,,"aniline, N-[2-(N-hydroxy)amidinoethyl]-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4445","OCCNc1ccccc1","InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2","pKaH1",4.22,25,,"E3ag","Approximate","D17",,,"aniline, N-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4445","OCCNc1ccccc1","InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2","pKaH1",4.06,,,"O1","Uncertain","M17",,,"aniline, N-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4446","Nc1ccccc1CCO","InChI=1S/C8H11NO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6,9H2","pKaH1",4.29,,"Insufficient details","O","Uncertain","W14",,,"aniline, 2-(2-hydroxy)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4447","Nc1ccc(CCO)cc1","InChI=1S/C8H11NO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6,9H2","pKaH1",4.89,,"Insufficient details","O","Uncertain","W14",,,"aniline, 4-(2-hydroxy)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4448","Cc1ccccc1NCCO","InChI=1S/C9H13NO/c1-8-4-2-3-5-9(8)10-6-7-11/h2-5,10-11H,6-7H2,1H3","pKaH1",4.18,,,"O1","Uncertain","M17",,,"aniline, N-(2-hydroxy)ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4449","CC(C)NCC(O)c1ccccc1N","InChI=1S/C11H18N2O/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7,12H2,1-2H3","pKaH1",9.52,25,,"E3bg","Approximate","V10",,,"aniline, 2-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4449","CC(C)NCC(O)c1ccccc1N","InChI=1S/C11H18N2O/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7,12H2,1-2H3","pKaH2",3.11,25,,"E3bg","Approximate","V10",,,"aniline, 2-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4451","CC(C)NCC(O)c1ccc(N)cc1","InChI=1S/C11H18N2O/c1-8(2)13-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,7,12H2,1-2H3","pKaH1",9.74,25,,"E3bg","Approximate","V14",,,"aniline, 4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4451","CC(C)NCC(O)c1ccc(N)cc1","InChI=1S/C11H18N2O/c1-8(2)13-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,7,12H2,1-2H3","pKaH2",4.03,25,,"E3bg","Approximate","V14",,,"aniline, 4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4452","CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1","InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3","pKaH1",8.35,25,,"E3bg","Approximate","V14",,,"aniline, 4-(1-hydroxy-2-isopropylamino)ethyl-N-methylsulphonyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4452","CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1","InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3","pKa1",9.98,25,,"E3bg","Approximate","V14",,,"aniline, 4-(1-hydroxy-2-isopropylamino)ethyl-N-methylsulphonyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp4452","CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1","InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3","pKaH1",8.37,25,,"O5","Approximate","V14",,,"aniline, 4-(1-hydroxy-2-isopropylamino)ethyl-N-methylsulphonyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4453","CC(C)Nc1cc(O)ccc1[N+](=O)[O-]","InChI=1S/C9H12N2O3/c1-6(2)10-8-5-7(12)3-4-9(8)11(13)14/h3-6,10,12H,1-2H3","pKaH1",-0.24,25,,"O6","Approximate","E1",,,"aniline, 5-hydroxy-N-isopropyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4454","CNc1cc(O)ccc1[N+](=O)[O-]","InChI=1S/C7H8N2O3/c1-8-6-4-5(10)2-3-7(6)9(11)12/h2-4,8,10H,1H3","pKaH1",-0.94,25,,"O6","Uncertain","E1",,,"aniline, 5-hydroxy-N-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4455","Nc1ccc(O)cc1[N+](=O)[O-]","InChI=1S/C6H6N2O3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H,7H2","pKaH1",1.2,25,"I=0.5(NaCl), C=10-4M, concentration constants, 1% ethanol","O5","Approximate","H23",,,"aniline, 4-hydroxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4455","Nc1ccc(O)cc1[N+](=O)[O-]","InChI=1S/C6H6N2O3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H,7H2","pKa1",9.04,25,"I=0.5(NaCl), C=10-4M, concentration constants, 1% ethanol","O5","Approximate","H23",,,"aniline, 4-hydroxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"1% ethanol" +"perrin_supp4456","Nc1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2","pKaH1",3.6,25,"I=0.5(NaCl), C=10-4(M), concentration constants, 1% ethanol","O5","Approximate","H23",,,"aniline, 4-hydroxy-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4456","Nc1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2","pKa1",7.59,25,"I=0.5(NaCl), C=10-4(M), concentration constants, 1% ethanol","O5","Approximate","H23",,,"aniline, 4-hydroxy-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"1% ethanol" +"perrin_supp4457","Nc1cc(O)ccc1[N+](=O)[O-]","InChI=1S/C6H6N2O3/c7-5-3-4(9)1-2-6(5)8(10)11/h1-3,9H,7H2","pKaH1",-0.55,25,,"O6","Approximate","E1",,,"aniline, 5-hydroxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4458","Nc1ccccc1I","InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.771,10,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4458","Nc1ccccc1I","InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.69,15,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4458","Nc1ccccc1I","InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.611,20,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4458","Nc1ccccc1I","InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.537,25,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4458","Nc1ccccc1I","InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.468,30,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4458","Nc1ccccc1I","InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.404,35,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4458","Nc1ccccc1I","InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.34,40,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4458","Nc1ccccc1I","InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.277,45,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4458","Nc1ccccc1I","InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.219,50,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4458","Nc1ccccc1I","InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.162,55,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4458","Nc1ccccc1I","InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.103,60,"(m), Mean of results in phosphate and HCl solutions","O1, R4","Reliable","B59",,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"phosphate and HCl" +"perrin_supp4458","Nc1ccccc1I","InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2","pKaH1",2.61,25,"I=0.02, C=5x10-4M 1% ethanol","O5","Approximate","D7","Thermodynamic quantities are derived from the results",,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4459","Nc1cccc(I)c1","InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.905,5,"(m), I=0.02 to 0.1001","R4","Reliable","B57",,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4459","Nc1cccc(I)c1","InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.828,10,"(m), I=0.02 to 0.1001","R4","Reliable","B57",,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4459","Nc1cccc(I)c1","InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.744,15,"(m), I=0.02 to 0.1001","R4","Reliable","B57",,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4459","Nc1cccc(I)c1","InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.665,20,"(m), I=0.02 to 0.1001","R4","Reliable","B57",,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4459","Nc1cccc(I)c1","InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.583,25,"(m), I=0.02 to 0.1001","R4","Reliable","B57",,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4459","Nc1cccc(I)c1","InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.509,30,"(m), I=0.02 to 0.1001","R4","Reliable","B57",,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4459","Nc1cccc(I)c1","InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.433,35,"(m), I=0.02 to 0.1001","R4","Reliable","B57",,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4459","Nc1cccc(I)c1","InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.359,40,"(m), I=0.02 to 0.1001","R4","Reliable","B57",,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4459","Nc1cccc(I)c1","InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.296,45,"(m), I=0.02 to 0.1001","R4","Reliable","B57",,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4459","Nc1cccc(I)c1","InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.235,50,"(m), I=0.02 to 0.1001","R4","Reliable","B57",,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4459","Nc1cccc(I)c1","InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2","pKaH1",3.52,25,"I=0.02, C=5x10-4M 1% ethanol","O5","Approximate","D7","Thermodynamic quantities are derived from the results",,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4460","Nc1ccc(I)cc1","InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.151,5,"(m), I=0.02 to 0.0601","R4","Reliable","D7","Thermodynamic quantities are derived from the results",,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4460","Nc1ccc(I)cc1","InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",4.068,10,"(m), I=0.02 to 0.0601","R4","Reliable","D7","Thermodynamic quantities are derived from the results",,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4460","Nc1ccc(I)cc1","InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.983,15,"(m), I=0.02 to 0.0601","R4","Reliable","D7","Thermodynamic quantities are derived from the results",,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4460","Nc1ccc(I)cc1","InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.897,20,"(m), I=0.02 to 0.0601","R4","Reliable","D7","Thermodynamic quantities are derived from the results",,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4460","Nc1ccc(I)cc1","InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.812,25,"(m), I=0.02 to 0.0601","R4","Reliable","D7","Thermodynamic quantities are derived from the results",,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4460","Nc1ccc(I)cc1","InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.735,30,"(m), I=0.02 to 0.0601","R4","Reliable","D7","Thermodynamic quantities are derived from the results",,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4460","Nc1ccc(I)cc1","InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.659,35,"(m), I=0.02 to 0.0601","R4","Reliable","D7","Thermodynamic quantities are derived from the results",,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4460","Nc1ccc(I)cc1","InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.583,40,"(m), I=0.02 to 0.0601","R4","Reliable","D7","Thermodynamic quantities are derived from the results",,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4460","Nc1ccc(I)cc1","InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.506,45,"(m), I=0.02 to 0.0601","R4","Reliable","D7","Thermodynamic quantities are derived from the results",,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4460","Nc1ccc(I)cc1","InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.435,50,"(m), I=0.02 to 0.0601","R4","Reliable","D7","Thermodynamic quantities are derived from the results",,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4460","Nc1ccc(I)cc1","InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2","pKaH1",3.77,25,"I=0.02, C=5x10-4M 1% ethanol","O5","Approximate","D7","Thermodynamic quantities are derived from the results",,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4461","CSc1ccc(N)c(I)c1","InChI=1S/C7H8INS/c1-10-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3","pKaH1",2.45,30,,"O5","Approximate","S26",,,"aniline, 2-iodo-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4462","CSc1ccc(N)cc1I","InChI=1S/C7H8INS/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3","pKaH1",3.44,30,"Citrate buffers","O5","Approximate","S26",,,"aniline, 3-iodo-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4463","Nc1cc(I)cc([N+](=O)[O-])c1","InChI=1S/C6H5IN2O2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H,8H2","pKaH1",1.44,"not_stated","aq. HCl solutions containing 3% ethanol","O6","Uncertain","I1",,,"aniline, 5-iodo-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4464","CC(C)CN(CC[N+]1(C)CCCCC1)c1ccccc1","InChI=1S/C18H31N2/c1-17(2)16-19(18-10-6-4-7-11-18)12-15-20(3)13-8-5-9-14-20/h4,6-7,10-11,17H,5,8-9,12-16H2,1-3H3/q+1","pKaH1",3.02,25,,"E3bg","Approximate","V9",,,"aniline, N-isobutyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4465","CC(C)CCN(CC[N+]1(C)CCCCC1)c1ccccc1","InChI=1S/C19H33N2/c1-18(2)12-13-20(19-10-6-4-7-11-19)14-17-21(3)15-8-5-9-16-21/h4,6-7,10-11,18H,5,8-9,12-17H2,1-3H3/q+1","pKaH1",3.06,25,,"E3bg","Approximate","V9",,,"aniline, N-isopentyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4466","CC(C)Nc1ccccc1","InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3","pKaH1",5.3,25,,"O","Uncertain","F12",,,"aniline, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4467","CC(C)c1ccc(N)cc1","InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3","pKaH1",4.85,20,,"E3dg","Approximate","S24",,,"aniline, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4468","CC(C)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C9H11N3O4/c1-6(2)10-8-4-3-7(11(13)14)5-9(8)12(15)16/h3-6,10H,1-2H3","pKaH1",-5.18,20,"In aq. H2SO4 solutions Ho scale","O6","Uncertain","G8",,,"aniline, N-isopropyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4469","CC(C)N(CC[N+]1(C)CCCCC1)c1ccccc1","InChI=1S/C17H29N2/c1-16(2)18(17-10-6-4-7-11-17)12-15-19(3)13-8-5-9-14-19/h4,6-7,10-11,16H,5,8-9,12-15H2,1-3H3/q+1","pKaH1",3.26,25,,"E3bg","Approximate","V9",,,"aniline, N-isopropyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4470","CC(C)Nc1ccccc1[N+](=O)[O-]","InChI=1S/C9H12N2O2/c1-7(2)10-8-5-3-4-6-9(8)11(12)13/h3-7,10H,1-2H3","pKaH1",0.09,25,,"O6","Approximate","E1",,,"aniline, N-isopropyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4471","CC(C)Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C9H12N2O2/c1-7(2)10-8-3-5-9(6-4-8)11(12)13/h3-7,10H,1-2H3","pKaH1",1.32,25,,"O6","Approximate","E1",,,"aniline, N-isopropyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4472","CC(C)S(=O)(=O)c1ccc(N)cc1","InChI=1S/C9H13NO2S/c1-7(2)13(11,12)9-5-3-8(10)4-6-9/h3-7H,10H2,1-2H3","pKaH1",1.4,30,,,,"S27",,,"aniline, 4-isopropylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4473","CC(C)Sc1ccc(N)cc1","InChI=1S/C9H13NS/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7H,10H2,1-2H3","pKaH1",3.89,30,,,,"S27",,,"aniline, 4-isopropylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4474","Nc1ccccc1S","InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKaH1",2.91,20,"C=0.005M, as hydrochloride, titrated under N2","E3bg","Uncertain","B20",,,"aniline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4474","Nc1ccccc1S","InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKa1",6.22,20,"C=0.005M, as hydrochloride, titrated under N2","E3bg","Uncertain","B20",,,"aniline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp4475","COc1ccccc1N","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","pKaH1",4.818,10,"(m), I=0.04 to 0.11","O1, R4","Reliable","B59",," Other measurements: Z5","aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4475","COc1ccccc1N","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","pKaH1",4.721,15,"(m), I=0.04 to 0.11","O1, R4","Reliable","B59",," Other measurements: Z5","aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4475","COc1ccccc1N","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","pKaH1",4.623,20,"(m), I=0.04 to 0.11","O1, R4","Reliable","B59",," Other measurements: Z5","aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4475","COc1ccccc1N","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","pKaH1",4.527,25,"(m), I=0.04 to 0.11","O1, R4","Reliable","B59",," Other measurements: Z5","aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4475","COc1ccccc1N","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","pKaH1",4.437,30,"(m), I=0.04 to 0.11","O1, R4","Reliable","B59",," Other measurements: Z5","aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4475","COc1ccccc1N","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","pKaH1",4.354,35,"(m), I=0.04 to 0.11","O1, R4","Reliable","B59",," Other measurements: Z5","aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4475","COc1ccccc1N","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","pKaH1",4.27,40,"(m), I=0.04 to 0.11","O1, R4","Reliable","B59",," Other measurements: Z5","aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4475","COc1ccccc1N","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","pKaH1",4.189,45,"(m), I=0.04 to 0.11","O1, R4","Reliable","B59",," Other measurements: Z5","aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4475","COc1ccccc1N","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","pKaH1",4.111,50,"(m), I=0.04 to 0.11","O1, R4","Reliable","B59",," Other measurements: Z5","aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4475","COc1ccccc1N","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","pKaH1",4.48,25,"I=0.02, C=5x10M, 1% ethanol","O5","Approximate","D7","Thermodynamic quantities are derived from the results"," Other measurements: Z5","aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4476","COc1cccc(N)c1","InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",4.567,5,"(m), I=0.04 to 0.11","O1, R4","Reliable","B57",," Other measurements: Z5","aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4476","COc1cccc(N)c1","InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",4.468,10,"(m), I=0.04 to 0.11","O1, R4","Reliable","B57",," Other measurements: Z5","aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4476","COc1cccc(N)c1","InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",4.378,15,"(m), I=0.04 to 0.11","O1, R4","Reliable","B57",," Other measurements: Z5","aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4476","COc1cccc(N)c1","InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",4.289,20,"(m), I=0.04 to 0.11","O1, R4","Reliable","B57",," Other measurements: Z5","aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4476","COc1cccc(N)c1","InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",4.204,25,"(m), I=0.04 to 0.11","O1, R4","Reliable","B57",," Other measurements: Z5","aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4476","COc1cccc(N)c1","InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",4.117,30,"(m), I=0.04 to 0.11","O1, R4","Reliable","B57",," Other measurements: Z5","aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4476","COc1cccc(N)c1","InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",4.034,35,"(m), I=0.04 to 0.11","O1, R4","Reliable","B57",," Other measurements: Z5","aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4476","COc1cccc(N)c1","InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",3.954,40,"(m), I=0.04 to 0.11","O1, R4","Reliable","B57",," Other measurements: Z5","aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4476","COc1cccc(N)c1","InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",3.871,45,"(m), I=0.04 to 0.11","O1, R4","Reliable","B57",," Other measurements: Z5","aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4476","COc1cccc(N)c1","InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",3.796,50,"(m), I=0.04 to 0.11","O1, R4","Reliable","B57",," Other measurements: Z5","aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4476","COc1cccc(N)c1","InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3","pKaH1",4.23,25,"I=0.02, C=5x10M, 1% ethanol","O5","Approximate","D7","Thermodynamic quantities are derived from the results"," Other measurements: Z5","aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4477","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",5.796,5,"(m), I=0.04 to 0.11","O1, R4","Reliable","B58","Thermodynamic quantities are derived from the results"," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4477","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",5.691,10,"(m), I=0.04 to 0.11","O1, R4","Reliable","B58","Thermodynamic quantities are derived from the results"," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4477","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",5.577,15,"(m), I=0.04 to 0.11","O1, R4","Reliable","B58","Thermodynamic quantities are derived from the results"," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4477","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",5.464,20,"(m), I=0.04 to 0.11","O1, R4","Reliable","B58","Thermodynamic quantities are derived from the results"," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4477","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",5.357,25,"(m), I=0.04 to 0.11","O1, R4","Reliable","B58","Thermodynamic quantities are derived from the results"," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4477","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",5.258,30,"(m), I=0.04 to 0.11","O1, R4","Reliable","B58","Thermodynamic quantities are derived from the results"," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4477","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",5.162,35,"(m), I=0.04 to 0.11","O1, R4","Reliable","B58","Thermodynamic quantities are derived from the results"," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4477","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",5.068,40,"(m), I=0.04 to 0.11","O1, R4","Reliable","B58","Thermodynamic quantities are derived from the results"," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4477","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",4.978,45,"(m), I=0.04 to 0.11","O1, R4","Reliable","B58","Thermodynamic quantities are derived from the results"," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4477","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",4.889,50,"(m), I=0.04 to 0.11","O1, R4","Reliable","B58","Thermodynamic quantities are derived from the results"," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4477","COc1ccc(N)cc1","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",5.36,25,"I=0.02, C=5x10M, 1% ethanol","O5","Approximate","D7",," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4478","COC(=O)c1ccccc1N","InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3","pKaH1",2.32,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7",,,"aniline, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4479","COC(=O)c1cccc(N)c1","InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3","pKaH1",3.57,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7",,,"aniline, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4480","COC(=O)c1ccc(N)cc1","InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3","pKaH1",2.49,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7",,,"aniline, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4481","COC(=O)c1ccc(N)cc1C","InChI=1S/C9H11NO2/c1-6-5-7(10)3-4-8(6)9(11)12-2/h3-5H,10H2,1-2H3","pKaH1",2.73,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7",,,"aniline, 4-methoxycarbonyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4482","COC(=O)c1ccc(N)c([N+](=O)[O-])c1","InChI=1S/C8H8N2O4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,9H2,1H3","pKaH1",-2.61,25,"In aq. HClO4 solutions","O6","Uncertain","S16",,,"aniline, 4-methoxycarbonyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp4482","COC(=O)c1ccc(N)c([N+](=O)[O-])c1","InChI=1S/C8H8N2O4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,9H2,1H3","pKaH1",-2.57,25,"In aq. HCl solutions","O6","Uncertain","S16",,,"aniline, 4-methoxycarbonyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4483","COc1ccc([N+](=O)[O-])cc1N","InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3","pKaH1",2.49,25,,"O5","Approximate","L7",,,"aniline, 2-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4484","COc1cc(N)cc([N+](=O)[O-])c1","InChI=1S/C7H8N2O3/c1-12-7-3-5(8)2-6(4-7)9(10)11/h2-4H,8H2,1H3","pKaH1",2.13,"not_stated","Solutions contained 3% ethanol","O5","Uncertain","I1",,,"aniline, 3-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"3% ethanol" +"perrin_supp4485","COc1ccc(N)c([N+](=O)[O-])c1","InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3","pKaH1",0.77,25,"In aq. HClO4 solutions","O5","Approximate","S16",,,"aniline, 4-methoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp4485","COc1ccc(N)c([N+](=O)[O-])c1","InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3","pKaH1",0.73,25,"In aq. HCl solutions","O5","Approximate","S16",,,"aniline, 4-methoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4486","COc1ccc(N)cc1[N+](=O)[O-]","InChI=1S/C7H8N2O3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,8H2,1H3","pKaH1",3.36,25,,"O5","Approximate","L7",,,"aniline, 4-methoxy-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4487","COc1ccc([N+](=O)[O-])c(N)c1","InChI=1S/C7H8N2O3/c1-12-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3","pKaH1",-0.72,25,,"O6","Uncertain","H20",,,"aniline, 5-methoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4490","COc1ccc(Sc2ccc(N)cc2)cc1","InChI=1S/C13H13NOS/c1-15-11-4-8-13(9-5-11)16-12-6-2-10(14)3-7-12/h2-9H,14H2,1H3","pKaH1",3.94,25,,,,"L29",,,"aniline, 4-(p-methoxylphenylthio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4491","CNc1ccccc1","InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3","pKaH1",4.68,25,"I=0.004","E3bg","Approximate","A56",,,"aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4491","CNc1ccccc1","InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3","pKaH1",4.23,25,"I=0.004","E3bg","Approximate","A56",,,"aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp4492","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.733,10,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4492","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.635,15,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4492","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.541,20,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4492","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.447,25,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4492","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.36,30,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4492","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.274,35,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4492","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.187,40,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4492","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.106,45,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4492","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.028,50,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4492","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.4,25,"I=0.004","E3bg","Approximate","A56",,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4492","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.46,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7",,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4492","Cc1ccccc1N","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3","pKaH1",4.04,,"I=0.02, C=5x10-4M, 1% ethanol",,,"K45","Thermodynamic quantities are derived from the results",,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4493","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.998,10,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4493","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.902,15,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4493","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.804,20,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4493","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.712,25,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4493","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.623,30,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4493","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.53,35,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4493","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.447,40,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4493","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.364,45,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4493","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.284,50,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4493","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.66,25,"I=0.004","E3bg","Approximate","A56",,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4493","Cc1cccc(N)c1","InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3","pKaH1",4.72,25,"I=0.02. C=5x10-4M. 1% ethanol","O5","Approximate","D7","Thermodynamic quantities are derived from the results",,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4494","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",5.399,10,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4494","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",5.29,15,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4494","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",5.187,20,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4494","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",5.084,25,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4494","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",4.987,30,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4494","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",4.895,35,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4494","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",4.803,40,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4494","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",4.715,45,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4494","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",4.631,50,"(m), I=0.04 to 0.11","O1, R4","Reliable","B56",,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4494","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",5.159,20,"I=0.1 (acetate buffer), C=8x10-4M. pK of 2,6-d5-4-methylaniline relative to 4-methylaniline pK=5.172","O5","Approximate","B45",,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4494","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",5.02,25,"I=0.004","E3bg","Approximate","A56",,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4494","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",5.08,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7",,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4494","Cc1ccc(N)cc1","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","pKaH1",4.74,,"I=0.02, C=5x10-4M, 1% ethanol",,,"K45","Thermodynamic quantities are derived from the results",,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4495","CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C7H7N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h2-4,8H,1H3","pKaH1",-4.8,33,"In aq. H2SO4 solutions","O6","Uncertain","H12",,,"aniline, N-methyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4495","CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C7H7N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h2-4,8H,1H3","pKaH1",-4.74,33,"pK of N-[2H3]Methyl-2,4-dinitroaniline (delta pK = 0.056)","O6","Uncertain","H12",,,"aniline, N-methyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4495","CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C7H7N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h2-4,8H,1H3","pKaH1",-4.89,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","G8",,,"aniline, N-methyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4496","CN(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C13H9N5O8/c1-14(10-4-2-8(15(19)20)6-12(10)17(23)24)11-5-3-9(16(21)22)7-13(11)18(25)26/h2-7H,1H3","pKaH1",-10.56,26,"Special scale for tertiary amines, in aq. H2SO4 solution","O6","Uncertain","A51",,,"aniline, N-methyl-2,4-dinitro-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","26+2","H2SO4" +"perrin_supp4497","CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C13H11N3O4/c1-14(10-5-3-2-4-6-10)12-8-7-11(15(17)18)9-13(12)16(19)20/h2-9H,1H3","pKaH1",-6.19,26,"Special scale for tertiary amines, in aq. H2SO4 solution","O6","Uncertain","A51",,,"aniline, N-methyl-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","26+2","H2SO4" +"perrin_supp4497","CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C13H11N3O4/c1-14(10-5-3-2-4-6-10)12-8-7-11(15(17)18)9-13(12)16(19)20/h2-9H,1H3","pKaH1",-6.31,20,"Ho scale, corrected for effect of medium on spectra","O6","Uncertain","G28",,,"aniline, N-methyl-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4498","CN(CC[N+]1(C)CCCCC1)c1ccccc1","InChI=1S/C15H25N2/c1-16(15-9-5-3-6-10-15)11-14-17(2)12-7-4-8-13-17/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3/q+1","pKaH1",2.61,25,,"E3bg","Approximate","V9",,,"aniline, N-methyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4499","CNc1ccccc1SC","InChI=1S/C8H11NS/c1-9-7-5-3-4-6-8(7)10-2/h3-6,9H,1-2H3","pKaH1",3.71,23,"In 1% ethanol, 0.05M citrate buffers","O5","Uncertain","S19",,,"aniline, N-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4500","C[NH+]1CCCCC1CCN(c1ccccc1)c1ccccc1","InChI=1S/C20H26N2/c1-21-16-9-8-10-18(21)15-17-22(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-7,11-14,18H,8-10,15-17H2,1H3/p+1","pKaH1",-1.5,25,,"O",,"S37",,,"aniline, N-[2-(N-methyl)piperidinium]ethyl-N-phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4501","CNc1ccccc1[N+](=O)[O-]","InChI=1S/C7H8N2O2/c1-8-6-4-2-3-5-7(6)9(10)11/h2-5,8H,1H3","pKaH1",-0.62,25,,"O6","Approximate","E1",,,"aniline, N-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4502","CNc1ccc([N+](=O)[O-])cc1","InChI=1S/C7H8N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5,8H,1H3","pKaH1",0.55,25,,"O6","Approximate","E1",,,"aniline, N-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4503","Cc1cc([N+](=O)[O-])ccc1N","InChI=1S/C7H8N2O2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,8H2,1H3","pKaH1",0.92,25,"C=5x10-4M, 1% ethanol, aq. HCl solutions","O6","Approximate","D7",,,"aniline, 2-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4503","Cc1cc([N+](=O)[O-])ccc1N","InChI=1S/C7H8N2O2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,8H2,1H3","pKaH1",0.94,25,"Ho scale","O6","Approximate","S7",,,"aniline, 2-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4504","Cc1ccc([N+](=O)[O-])cc1N","InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3","pKaH1",2.345,25,"C=5x10-4M, I=0.002-0.014","O1","Reliable","R15",,,"aniline, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4504","Cc1ccc([N+](=O)[O-])cc1N","InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3","pKaH1",2.32,25,"Ho scale","O6","Approximate","S7",,,"aniline, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4504","Cc1ccc([N+](=O)[O-])cc1N","InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3","pKaH1",2.3,25,"Ho scale","O5","Approximate","L7",,,"aniline, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4505","Cc1cc(N)ccc1[N+](=O)[O-]","InChI=1S/C7H8N2O2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,8H2,1H3","pKaH1",1.41,"not stated","In aq. HCl solutions","O6","Uncertain","I2",,,"aniline, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4506","Cc1cc(N)cc([N+](=O)[O-])c1","InChI=1S/C7H8N2O2/c1-5-2-6(8)4-7(3-5)9(10)11/h2-4H,8H2,1H3","pKaH1",2.38,"not stated","Solutions contained 3% ethanol","O5","Uncertain","I1",,,"aniline, 3-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"3% ethanol" +"perrin_supp4507","Cc1ccc(N)c([N+](=O)[O-])c1","InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3","pKaH1",0.403,25,"C=2x10-4M, I=0.10-1.0","O1","Reliable","R15",,,"aniline, 4-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4507","Cc1ccc(N)c([N+](=O)[O-])c1","InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3","pKaH1",0.43,25,"In aq. HClO4 solutions","O5","Approximate","S16",,,"aniline, 4-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp4507","Cc1ccc(N)c([N+](=O)[O-])c1","InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3","pKaH1",0.39,25,"In aq. HCl solutions","O5","Approximate","S16",,,"aniline, 4-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4507","Cc1ccc(N)c([N+](=O)[O-])c1","InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3","pKaH1",0.45,25,"Ho scale","O6","Approximate","S7",,,"aniline, 4-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4508","Cc1ccc(N)cc1[N+](=O)[O-]","InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3","pKaH1",3.022,25,"C=3x10-4M, I=0.001-0.005","O1","Reliable","R15",,,"aniline, 4-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4508","Cc1ccc(N)cc1[N+](=O)[O-]","InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3","pKaH1",2.9,25,"Ho scale","O6","Approximate","S7",,,"aniline, 4-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4508","Cc1ccc(N)cc1[N+](=O)[O-]","InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3","pKaH1",2.86,25,"Ho scale","O5","Approximate","L7",,,"aniline, 4-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4509","Cc1ccc([N+](=O)[O-])c(N)c1","InChI=1S/C7H8N2O2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3","pKaH1",-0.09,25,,"O6","Uncertain","H20",,,"aniline, 5-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4510","Cc1cccc([N+](=O)[O-])c1N","InChI=1S/C7H8N2O2/c1-5-3-2-4-6(7(5)8)9(10)11/h2-4H,8H2,1H3","pKaH1",-0.71,25,"Ho scale","O6","Uncertain","S7",,,"aniline, 6-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4511","CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1","InChI=1S/C13H12N2O2/c1-14(11-5-3-2-4-6-11)12-7-9-13(10-8-12)15(16)17/h2-10H,1H3","pKaH1",-3.42,26,"Special scale for tertiary amines, in aq. H2SO4 solution","O6","Uncertain","A51",,,"aniline, N-methyl-N-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","26+2","H2SO4" +"perrin_supp4514","CCCCCCCCN(CC[N+]1(C)CCCCC1)c1ccccc1","InChI=1S/C22H39N2/c1-3-4-5-6-7-12-17-23(22-15-10-8-11-16-22)18-21-24(2)19-13-9-14-20-24/h8,10-11,15-16H,3-7,9,12-14,17-21H2,1-2H3/q+1","pKaH1",3.32,25,,"E3bg","Approximate","V9",,,"aniline, N-[(N-methyl)piperidinium]ethyl-N-octyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4515","CCCCCN(CC[N+]1(C)CCCCC1)c1ccccc1","InChI=1S/C19H33N2/c1-3-4-9-14-20(19-12-7-5-8-13-19)15-18-21(2)16-10-6-11-17-21/h5,7-8,12-13H,3-4,6,9-11,14-18H2,1-2H3/q+1","pKaH1",2.96,25,,"E3bg","Approximate","V9",,,"aniline, N-[(N-methyl)piperidinium]ethyl-N-n-pentyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4516","CCCC(C)N(CC[N+]1(C)CCCCC1)c1ccccc1","InChI=1S/C19H33N2/c1-4-11-18(2)20(19-12-7-5-8-13-19)14-17-21(3)15-9-6-10-16-21/h5,7-8,12-13,18H,4,6,9-11,14-17H2,1-3H3/q+1","pKaH1",3.42,25,,"E3bg","Approximate","V9",,,"aniline, N-[(N-methyl)piperidinium]ethyl-N-sec-pentyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4517","CCCN(CC[N+]1(C)CCCCC1)c1ccccc1","InChI=1S/C17H29N2/c1-3-12-18(17-10-6-4-7-11-17)13-16-19(2)14-8-5-9-15-19/h4,6-7,10-11H,3,5,8-9,12-16H2,1-2H3/q+1","pKaH1",2.82,25,,"E3bg","Approximate","V9",,,"aniline, N-[(N-methyl)piperidinium]ethyl-N-propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4518","CS(=O)(=O)c1ccccc1N","InChI=1S/C7H9NO2S/c1-11(9,10)7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","pKaH1",0.33,,"Insufficient details","O","Uncertain","W14",,,"aniline, 2-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4519","CS(=O)(=O)c1ccc(N)cc1","InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",1.46,30,"In aq. HCl solutions","O5","Approximate","S26",,,"aniline, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4519","CS(=O)(=O)c1ccc(N)cc1","InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",1.58,,"Insufficient details","O","Uncertain","W14",,,"aniline, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4520","CSc1ccccc1N","InChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3","pKaH1",3.45,20,"C=0.005M","E3bg","Approximate","B20",,,"aniline, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4521","CSc1ccc(N)cc1","InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3","pKaH1",4.31,30,"Citrate buffers","O5","Approximate","S26",,,"aniline, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4522","CSc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1","InChI=1S/C7H7N3O4S/c1-15-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3","pKaH1",-4.46,30,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","S26",,,"aniline, 4-methylthio-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4523","CSc1ccc(N)c([N+](=O)[O-])c1","InChI=1S/C7H8N2O2S/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3","pKaH1",-0.28,30,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","S26",,,"aniline, 4-methylthio-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4524","CSc1ccc(N)cc1[N+](=O)[O-]","InChI=1S/C7H8N2O2S/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,8H2,1H3","pKaH1",2.47,30,"In aq. HCl solutions","O5","Approximate","S26",,,"aniline, 4-methylthio-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4525","CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3","pKaH1",-5.83,33,"In aq. H2SO4 solutions","O6","Uncertain","H12",,,"aniline, N-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4525","CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3","pKaH(2H3)",-5.78,33,"pK of N-[2H3]-methyl-2,4,6-trinitroaniline (Delta pK = 0.047)","O6","Uncertain","H12",,,"aniline, N-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","33 (assumed)", +"perrin_supp4525","CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3","pKaH1",-6.01,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","G8",,,"aniline, N-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4526","Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-]","InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3","pKaH1",-8.22,25,"New Ho scale, in aq. H2SO4 solutions","O6","Uncertain","J13",,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room temp.","H2SO4" +"perrin_supp4526","Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-]","InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3","pKaH1",-8.17,15,"Ho scale. In aq.H2SO4 solutions","O6","Uncertain","T18",,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"aq.H2SO4" +"perrin_supp4526","Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-]","InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3","pKaH1",-8.08,25,"Ho scale. In aq.H2SO4 solutions","O6","Uncertain","T18",,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"aq.H2SO4" +"perrin_supp4526","Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-]","InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3","pKaH1",-7.99,35,"Ho scale. In aq.H2SO4 solutions","O6","Uncertain","T18",,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"aq.H2SO4" +"perrin_supp4526","Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-]","InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3","pKaH1",-7.9,45,"Ho scale. In aq.H2SO4 solutions","O6","Uncertain","T18",,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"aq.H2SO4" +"perrin_supp4526","Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-]","InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3","pKaH1",-7.81,55,"Ho scale. In aq.H2SO4 solutions","O6","Uncertain","T18",,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"aq.H2SO4" +"perrin_supp4526","Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-]","InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3","pKaH1",-8.34,24,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2","H2SO4" +"perrin_supp4526","Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-]","InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3","pKaH1",-8.56,24,"In aq. HC, solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2 (assumed)","HC" +"perrin_supp4527","c1ccc(NN2CCOCC2)cc1","InChI=1S/C10H14N2O/c1-2-4-10(5-3-1)11-12-6-8-13-9-7-12/h1-5,11H,6-9H2","pKaH1",3.2,25,,"O","Uncertain","F12",,,"aniline, N-morpholino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.177,10,"(m), I=0.23 to 0.69","O6, R4","Approximate","B59",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.198,15,"(m), I=0.23 to 0.69","O6, R4","Approximate","B59",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.222,20,"(m), I=0.23 to 0.69","O6, R4","Approximate","B59",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.246,25,"(m), I=0.23 to 0.69","O6, R4","Approximate","B59",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.27,30,"(m), I=0.23 to 0.69","O6, R4","Approximate","B59",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.294,35,"(m), I=0.23 to 0.69","O6, R4","Approximate","B59",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.32,40,"(m), I=0.23 to 0.69","O6, R4","Approximate","B59",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.347,45,"(m), I=0.23 to 0.69","O6, R4","Approximate","B59",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.375,50,"(m), I=0.23 to 0.69","O6, R4","Approximate","B59",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.401,55,"(m), I=0.23 to 0.69","O6, R4","Approximate","B59",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.428,60,"(m), I=0.23 to 0.69","O6, R4","Approximate","B59",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.31,25,"(m), I=0.23 to 0.69","O6","Approximate","E1",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.18,15,"In aq. H2SO4 solutions, taking pK of 4-nitroaniline=1.00 at 25C","O6","Approximate","T18",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.26,25,"In aq. H2SO4 solutions, taking pK of 4-nitroaniline=1.00 at 25C","O6","Approximate","T18",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.33,35,"In aq. H2SO4 solutions, taking pK of 4-nitroaniline=1.00 at 25C","O6","Approximate","T18",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.41,45,"In aq. H2SO4 solutions, taking pK of 4-nitroaniline=1.00 at 25C","O6","Approximate","T18",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.49,55,"In aq. H2SO4 solutions, taking pK of 4-nitroaniline=1.00 at 25C","O6","Approximate","T18",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",0.305,25,"C=2x10-4M, 0.16-0.64M Dcl, in D2O","O1","Approximate","R16",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"D2O" +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.15,25,"C=5x10-4M, 1% ethanol, aq. HCl solutions","O6","Uncertain","D7",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.23,25,"C=5x10-4M, 1% ethanol, aq. HCl solutions","O6","Uncertain","H20",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.29,24,"In aq. HCl solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2","HCl" +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.23,24,"In aq. HBr solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2 (assumed)","HBr" +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.29,24,"In aq. HClO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2 (assumed)","HClO4" +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.33,24,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2 (assumed)","H2SO4" +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.28,24,"In aq. HNO3 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2 (assumed)","HNO3" +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.2,24,"In aq. H3PO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2 (assumed)","H3PO4" +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.41,40,"No details","O6","Uncertain","V15",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.55,60,"No details","O6","Uncertain","V15",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.7,80,"No details","O6","Uncertain","V15",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.16,,"No details","Distrib.",,"H9",,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.43,60,"In aq. H2SO4 solutions","O",,"H6","Thermodynamic quantities are derived from the results",,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4528","Nc1ccccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2","pKaH1",-0.49,60,"In aq. H2SO4 solutions","C1",,"H6","Thermodynamic quantities are derived from the results",,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.725,5,"(m), I=0.03 to 0.05","O1, R4","Reliable","B57",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.625,10,"(m), I=0.03 to 0.05","O1, R4","Reliable","B57",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.584,15,"(m), I=0.03 to 0.05","O1, R4","Reliable","B57",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.521,20,"(m), I=0.03 to 0.05","O1, R4","Reliable","B57",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.46,25,"(m), I=0.03 to 0.05","O1, R4","Reliable","B57",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.399,30,"(m), I=0.03 to 0.05","O1, R4","Reliable","B57",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.338,35,"(m), I=0.03 to 0.05","O1, R4","Reliable","B57",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.282,40,"(m), I=0.03 to 0.05","O1, R4","Reliable","B57",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.228,45,"(m), I=0.03 to 0.05","O1, R4","Reliable","B57",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.174,50,"(m), I=0.03 to 0.05","O1, R4","Reliable","B57",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.12,55,"(m), I=0.03 to 0.05","O1, R4","Reliable","B57",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.065,60,"(m), I=0.03 to 0.05","O1, R4","Reliable","B57",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.42,25,"Acetate, chloroacetate buffers","O5","Approximate","S31",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.53,15,"In aq. HCl solutions","O",,"H5",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.39,25,"In aq. HCl solutions","O",,"H5",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.26,35,"In aq. HCl solutions","O",,"H5",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.13,45,"In aq. HCl solutions","O",,"H5",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.993,25,"C=4x10-4M, 0.0008-0.002M DCl, in D2O","O1","Approximate","R16",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"D2O" +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.46,25,"C=4x10-4M, 0.0008-0.002M DCl, in D2O","O1","Approximate","S3",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"D2O" +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH2",-14.14,24,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2","H2SO4" +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.5,24,"In aq. HCl solutions, Ho scale","O6","Approximate","V15",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2","HCl" +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.5,24,"In aq. HClO4 solutions, Ho scale","O6","Approximate","V15",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2 (assumed)","HClO4" +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.45,25,"I=0.02, C=5x10-4M, 1% ethanol","O5","Approximate","D7",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.29,"not stated","Solutions contained 3% ethanol","O5","Uncertain","I1",,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"3% ethanol" +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.26,35,"In aq. H2SO4 solutions","O",,"H6","Thermodynamic quantities are derived from the results",,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4529","Nc1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2","pKaH1",2.24,35,"In aq. H2SO4 solutions","C1",,"H6","Thermodynamic quantities are derived from the results",,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",1.144,10,"(m), I=0.06 to 0.12","O6, R4","Reliable","B58",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",1.102,15,"(m), I=0.06 to 0.12","O6, R4","Reliable","B58",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",1.06,20,"(m), I=0.06 to 0.12","O6, R4","Reliable","B58",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",1.019,25,"(m), I=0.06 to 0.12","O6, R4","Reliable","B58",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.978,30,"(m), I=0.06 to 0.12","O6, R4","Reliable","B58",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.937,35,"(m), I=0.06 to 0.12","O6, R4","Reliable","B58",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.896,40,"(m), I=0.06 to 0.12","O6, R4","Reliable","B58",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.856,45,"(m), I=0.06 to 0.12","O6, R4","Reliable","B58",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.816,50,"(m), I=0.06 to 0.12","O6, R4","Reliable","B58",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.782,55,"(m), I=0.06 to 0.12","O6, R4","Reliable","B58",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.749,60,"(m), I=0.06 to 0.12","O6, R4","Reliable","B58",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.97,25,"(m), I=0.06 to 0.12","O6","Approximate","E1",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",1.02,"not_stated","In aq. HCl solutions","O6","Uncertain","I2",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH(excited)",-4.86,"not_stated","Calcd. value of pka for excited state","O6","Uncertain","I2",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",1.08,15,"In HCl solutions","O6","Approximate","T18",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",1,25,"In HCl solutions","O6","Approximate","T18",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.93,35,"In HCl solutions","O6","Approximate","T18",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.85,45,"In HCl solutions","O6","Approximate","T18",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.78,55,"In HCl solutions","O6","Approximate","T18",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.99,,"I=0","O",,"T25",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.96,25,"C=5x10-4M, 1% ethanol, aq. HCl solutions","O6","Approximate","D7",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.81,40,"No details","O6","Uncertain","V15",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.6,60,"No details","O6","Uncertain","V15",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.43,80,"No details","O6","Uncertain","V15",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.65,,"No details","Distrib.",,"H9",,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.91,40,"In aq. HCl solutions","O",,"H6","Thermodynamic quantities are derived from the results",,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4530","Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2","pKaH1",0.9,40,"In aq. HCl solutions","C1",,"H6","Thermodynamic quantities are derived from the results",,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4531","O=[N+]([O-])c1ccc(CNc2ccccc2)cc1","InChI=1S/C13H12N2O2/c16-15(17)13-8-6-11(7-9-13)10-14-12-4-2-1-3-5-12/h1-9,14H,10H2","pKaH1",4.45,25,,,,"L29",,,"aniline, 4-(p-nitro)benzyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4532","Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]","InChI=1S/C12H10N2O2/c13-11-7-6-10(8-12(11)14(15)16)9-4-2-1-3-5-9/h1-8H,13H2","pKaH1",-0.76,25,"In aq. HClO4 solutions","O6","Uncertain","S16",,,"aniline, 2-nitro-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp4532","Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]","InChI=1S/C12H10N2O2/c13-11-7-6-10(8-12(11)14(15)16)9-4-2-1-3-5-9/h1-8H,13H2","pKaH1",-0.88,25,"In aq. HCl solutions","O6","Uncertain","S16",,,"aniline, 2-nitro-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4533","O=[N+]([O-])c1ccc(Nc2ccccc2)cc1","InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H","pKaH1",-2.37,24,"In aq. HCl solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 4-nitro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2","HCl" +"perrin_supp4533","O=[N+]([O-])c1ccc(Nc2ccccc2)cc1","InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H","pKaH1",-2.5,24,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 4-nitro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2 (assumed)","H2SO4" +"perrin_supp4533","O=[N+]([O-])c1ccc(Nc2ccccc2)cc1","InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H","pKaH1",-2.28,24,"In aq. H3PO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 4-nitro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2 (assumed)","H3PO4" +"perrin_supp4534","O=[N+]([O-])c1ccc(NNc2ccccc2)cc1","InChI=1S/C12H11N3O2/c16-15(17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,13-14H","pKaH1",4.38,25,,,,"L29",,,"aniline, 4-(p-nitro)phenylamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4535","NS(=O)(=O)c1ccc(Nc2cccc([N+](=O)[O-])c2)cc1","InChI=1S/C12H11N3O4S/c13-20(18,19)12-6-4-9(5-7-12)14-10-2-1-3-11(8-10)15(16)17/h1-8,14H,(H2,13,18,19)","pKaH1",1.65,27,"I=0.2","O",,"Y9",,,"aniline, N(β)-(3-nitro)phenyl-4-sulphamoyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","27+1", +"perrin_supp4537","O=[N+]([O-])c1ccc(SNc2ccccc2)cc1","InChI=1S/C12H10N2O2S/c15-14(16)11-6-8-12(9-7-11)17-13-10-4-2-1-3-5-10/h1-9,13H","pKaH1",2.99,25,,,,"L29",,,"aniline, 4-(p-nitro)phenylthio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4538","Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]","InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2","pKaH1",-2.25,25,"In aq. HClO4 solutions","O6","Uncertain","S16",,,"aniline, 2-nitro-4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp4538","Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]","InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2","pKaH1",-2.31,25,"In aq. HCl solutions","O6","Uncertain","S16",,,"aniline, 2-nitro-4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4539","Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1","InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-5(11)3-6(2-4)12(13)14/h1-3H,11H2","pKaH1",0.82,"not_stated","In aq. HCl solutions, containing 3% ethanol","O6","Uncertain","I1",,,"aniline, 3-nitro-5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4540","Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1","InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H,11H2","pKaH1",-0.05,"not_stated","In aq. HCl solutions","O6","Uncertain","I2",,,"aniline, 4-nitro-3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4541","NC1(F)C=C(F)C(F)=C(F)C1F","InChI=1S/C6H4F5N/c7-2-1-6(11,12)5(10)4(9)3(2)8/h1,5H,12H2","pKaH1",-0.28,25,,"O",,"P22",,,"aniline, 1,2,3,4,5-pentafluoro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4542","Nc1cccc(OC(F)(F)C(F)(F)F)c1","InChI=1S/C8H6F5NO/c9-7(10,11)8(12,13)15-6-3-1-2-5(14)4-6/h1-4H,14H2","pKaH1",3.24,25,,"O5","Approximate","S32",,,"aniline, 3-pentafluoroethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4543","Nc1ccc(OC(F)(F)C(F)(F)F)cc1","InChI=1S/C8H6F5NO/c9-7(10,11)8(12,13)15-6-3-1-5(14)2-4-6/h1-4H,14H2","pKaH1",3.78,25,,"O5","Approximate","S32",,,"aniline, 4-pentafluoroethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4544","Nc1cccc(S(F)(F)(F)(F)F)c1","InChI=1S/C6H6F5NS/c7-13(8,9,10,11)6-3-1-2-5(12)4-6/h1-4H,12H2","pKaH1",2.82,25,"Acetate, chloroacetate buffers","O5","Approximate","S31",,,"aniline, 3-pentafluorothio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4545","Nc1ccc(S(F)(F)(F)(F)F)cc1","InChI=1S/C6H6F5NS/c7-13(8,9,10,11)6-3-1-5(12)2-4-6/h1-4H,12H2","pKaH1",2.17,25,"Acetate, chloroacetate buffers","O5","Approximate","S31",,,"aniline, 4-pentafluorothio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4546","Cc1cc(C)c(N(C)C)c(C)c1","InChI=1S/C11H17N/c1-8-6-9(2)11(12(4)5)10(3)7-8/h6-7H,1-5H3","pKaH1",4.84,,,,,"K45",,,"aniline, N,N,2,4,6-pentamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4547","c1ccc(Nc2ccccc2)cc1","InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H","pKaH1",0.78,24,"In aq. HCl solutions, Ho scale","O6","Approximate","V15",,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2","HCl" +"perrin_supp4547","c1ccc(Nc2ccccc2)cc1","InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H","pKaH1",0.77,24,"In aq. H2SO4 solutions, Ho scale","O6","Approximate","V15",,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2 (assumed)","H2SO4" +"perrin_supp4547","c1ccc(Nc2ccccc2)cc1","InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H","pKaH1",0.89,25,"In aq. H2SO4 solutions, Ho scale","O","Uncertain","S40",,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4548","Nc1ccc(Nc2ccccc2)cc1","InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2","pKaH1",5.2,25,,,,"L29",,,"aniline, 4-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4549","Nc1ccc(C=Cc2ccccc2)cc1","InChI=1S/C14H13N/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H,15H2","pKaH1",4.18,,"I=0","O",,"T21",,,"aniline, 4-phenylethenyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp4551","Nc1ccccc1Sc1ccccc1","InChI=1S/C12H11NS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H,13H2","pKaH1",2.5,"not_stated",,"O5","Uncertain","R23",,,"aniline, 2-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4552","Nc1ccc(Sc2ccccc2)cc1","InChI=1S/C12H11NS/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2","pKaH1",3.8,,"I=0","O",,"T21",,,"aniline, 4-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4555","Nc1cccc(OC(F)(F)C(F)F)c1","InChI=1S/C8H7F4NO/c9-7(10)8(11,12)14-6-3-1-2-5(13)4-6/h1-4,7H,13H2","pKaH1",3.38,25,,"O5","Approximate","S32",,,"aniline, 3-(1,1,2,2-tetrafluoro)ethoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4556","Nc1ccc(OC(F)(F)C(F)F)cc1","InChI=1S/C8H7F4NO/c9-7(10)8(11,12)14-6-3-1-5(13)2-4-6/h1-4,7H,13H2","pKaH1",3.98,25,,"O5","Approximate","S32",,,"aniline, 4-(1,1,2,2-tetrafluoro)ethoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4557","Nc1cccc(SC(F)(F)C(F)F)c1","InChI=1S/C8H7F4NS/c9-7(10)8(11,12)14-6-3-1-2-5(13)4-6/h1-4,7H,13H2","pKaH1",3.39,25,,"O5","Approximate","S32",,,"aniline, 3-(1,1,2,2-tetrafluoro)ethylthio-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4558","Nc1ccc(SC(F)(F)C(F)F)cc1","InChI=1S/C8H7F4NS/c9-7(10)8(11,12)14-6-3-1-5(13)2-4-6/h1-4,7H,13H2","pKaH1",2.87,25,,"O5","Approximate","S32",,,"aniline, 4-(1,1,2,2-tetrafluoro)ethylthio-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4559","Cc1ccc(N(C)C)c(C)c1","InChI=1S/C10H15N/c1-8-5-6-10(11(3)4)9(2)7-8/h5-7H,1-4H3","pKaH1",5.28,,,,,"K45",,,"aniline, N,N,2,4-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4560","Cc1cccc(C)c1N(C)C","InChI=1S/C10H15N/c1-8-6-5-7-9(2)10(8)11(3)4/h5-7H,1-4H3","pKaH1",4.62,,,,,"K45",,,"aniline, N,N,2,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4561","CNc1c(C)cc(C)cc1C","InChI=1S/C10H15N/c1-7-5-8(2)10(11-4)9(3)6-7/h5-6,11H,1-4H3","pKaH1",5.47,,,,,"K45",,,"aniline, N,2,4,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4562","N#CSc1ccc(N)cc1","InChI=1S/C7H6N2S/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,9H2","pKaH1",2.9,,"Insufficient details","O","Uncertain","W14",,,"aniline, 4-thiocyanato-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4563","Nc1cc(Cl)c(Cl)cc1Cl","InChI=1S/C6H4Cl3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2","pKaH1",1.09,,"Insufficient details","O","Uncertain","W14",,,"aniline, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4564","Nc1c(Cl)cc(Cl)cc1Cl","InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2","pKaH1",-0.03,,"Insufficient details","O","Uncertain","W14",,,"aniline, 2,4,6-trichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4565","Nc1ccccc1OC(F)(F)F","InChI=1S/C7H6F3NO/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H,11H2","pKaH1",2.44,25,,"O5","Approximate","S32",,,"aniline, 2-trifluoromethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4566","Nc1cccc(OC(F)(F)F)c1","InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2","pKaH1",3.25,25,,"O5","Approximate","S32",,,"aniline, 3-trifluoromethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4567","Nc1ccc(OC(F)(F)F)cc1","InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2","pKaH1",3.82,25,,"O5","Approximate","S32",,,"aniline, 4-trifluoromethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4568","Nc1cccc(C(F)(F)F)c1","InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2","pKaH1",3.2,25,"Acetate, chloroacetate buffers","O5","Approximate","S31",,,"aniline, 3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4568","Nc1cccc(C(F)(F)F)c1","InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2","pKaH1",3.34,,"Insufficient details","O","Uncertain","W14",,,"aniline, 3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4569","Nc1ccc(C(F)(F)F)cc1","InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2","pKaH1",2.75,25,"Acetate, chloroacetate buffers","O5","Approximate","S31",,,"aniline, 4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4570","Nc1cccc(S(=O)(=O)C(F)(F)F)c1","InChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)6-3-1-2-5(11)4-6/h1-4H,11H2","pKaH1",1.79,25,,"O5","Approximate","S32",,,"aniline, 3-trifluoromethylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4571","Nc1ccc(S(=O)(=O)C(F)(F)F)cc1","InChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)6-3-1-5(11)2-4-6/h1-4H,11H2","pKaH1",-0.01,25,"In aq. HCl solutions","O6","Approximate","S32",,,"aniline, 4-trifluoromethylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4572","Nc1cccc(SC(F)(F)F)c1","InChI=1S/C7H6F3NS/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2","pKaH1",3.3,25,,"O5","Approximate","S32",,,"aniline, 3-trifluoromethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4573","Nc1ccc(SC(F)(F)F)cc1","InChI=1S/C7H6F3NS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2","pKaH1",2.78,25,,"O5","Approximate","S32",,,"aniline, 4-trifluoromethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4574","Cc1ccccc1N(C)C","InChI=1S/C9H13N/c1-8-6-4-5-7-9(8)10(2)3/h4-7H,1-3H3","pKaH1",5.85,25,"I=0.004","E3bg","Approximate","A56",,,"aniline, N,N,2-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4575","Cc1cccc(N(C)C)c1","InChI=1S/C9H13N/c1-8-5-4-6-9(7-8)10(2)3/h4-7H,1-3H3","pKaH1",5.22,25,"I=0.04","E3bg","Approximate","A56",,,"aniline, N,N,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4576","Cc1ccc(N(C)C)cc1","InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3","pKaH1",4.76,,,,,"K45",,,"aniline, N,N,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4577","CNc1ccc(C)cc1C","InChI=1S/C9H13N/c1-7-4-5-9(10-3)8(2)6-7/h4-6,10H,1-3H3","pKaH1",4.56,,,,,,,,"aniline, N,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4578","CNc1c(C)cccc1C","InChI=1S/C9H13N/c1-7-5-4-6-8(2)9(7)10-3/h4-6,10H,1-3H3","pKaH1",5.29,,,,,"K45",,,"aniline, N,2,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4579","Cc1cc(C)c(N)c(C)c1","InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3","pKaH1",4.02,,,,,"K45",,,"aniline, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4580","Cc1cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c1","InChI=1S/C9H11N3O4/c1-6-4-7(11(13)14)9(10(2)3)8(5-6)12(15)16/h4-5H,1-3H3","pKaH1",-1.66,26,"Special scale for tertiary amines, in aq. H2SO4 solutions","O6","Uncertain","A51",,,"aniline, N,N,4-trimethyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","26+2","H2SO4" +"perrin_supp4581","Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2","pKaH1",-10.1,25,"New Ho scale, in aq. H2SO4 solutions","O6","Uncertain","J13",,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","Room temp.","H2SO4" +"perrin_supp4581","Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2","pKaH1",-9.97,15,"Ho scale in aq. H2SO4 solutions","O6","Uncertain","T18",,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4581","Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2","pKaH1",-9.87,25,"Ho scale in aq. H2SO4 solutions","O6","Uncertain","T18",,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4581","Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2","pKaH1",-9.77,35,"Ho scale in aq. H2SO4 solutions","O6","Uncertain","T18",,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4581","Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2","pKaH1",-9.67,45,"Ho scale in aq. H2SO4 solutions","O6","Uncertain","T18",,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4581","Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2","pKaH1",-9.57,55,"Ho scale in aq. H2SO4 solutions","O6","Uncertain","T18",,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4581","Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2","pKaH1",-10.03,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","G8",,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4581","Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2","pKaH1",-9.98,24,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","V15",,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2","H2SO4" +"perrin_supp4582","CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C9H10N4O6/c1-2-3-10-9-7(12(16)17)4-6(11(14)15)5-8(9)13(18)19/h4-5,10H,2-3H2,1H3","pKaH1",-5.94,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","G8",,,"aniline, 2,4,6-trinitro-N-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4583","Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1","InChI=1S/C12H10ClNO2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,14H2","pKaH1",1.38,25,"C=4x10-5M, I=0.05-1.0, extrapolated against I","O5","Approximate","S2",,,"diphenylsulphone, 4-amino-4'-chloro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4583","Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1","InChI=1S/C12H10ClNO2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,14H2","pKaH1",1.51,15,"I=0.015, 0.035","O5","Approximate","S2",,,"diphenylsulphone, 4-amino-4'-chloro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4583","Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1","InChI=1S/C12H10ClNO2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,14H2","pKaH1",1.46,20,"I=0.015, 0.035","O5","Approximate","S2",,,"diphenylsulphone, 4-amino-4'-chloro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4583","Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1","InChI=1S/C12H10ClNO2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,14H2","pKaH1",1.33,30,"I=0.015, 0.035","O5","Approximate","S2",,,"diphenylsulphone, 4-amino-4'-chloro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4583","Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1","InChI=1S/C12H10ClNO2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,14H2","pKaH1",1.27,35,"I=0.015, 0.035","O5","Approximate","S2",,,"diphenylsulphone, 4-amino-4'-chloro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4584","CN(C)c1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1.Cl","InChI=1S/C18H24N3.ClH/c1-20(2)17-10-8-16(9-11-17)19-14-15-6-12-18(13-7-15)21(3,4)5;/h6-14H,1-5H3;1H/q+1;","pKaH1",4.49,25,"I=0.05, concentration constant, flow method","O5","Uncertain","R8",,,"p-Trimethylammoniumbenzylidene-p'-dimethylaminoaniline chloride","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4585","C[N+](C)(C)c1ccc(C=Nc2ccc(N(O)O)cc2)cc1.Cl","InChI=1S/C16H20N3O2.ClH/c1-19(2,3)16-10-4-13(5-11-16)12-17-14-6-8-15(9-7-14)18(20)21;/h4-12,20-21H,1-3H3;1H/q+1;","pKaH1",2.11,25,"I=0.05, concentration constant, flow method","O5","Uncertain","R7",,,"p-Trimethylammoniumbenzylidene-p'-hydroxyaniline chloride","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4585","C[N+](C)(C)c1ccc(C=Nc2ccc(N(O)O)cc2)cc1.Cl","InChI=1S/C16H20N3O2.ClH/c1-19(2,3)16-10-4-13(5-11-16)12-17-14-6-8-15(9-7-14)18(20)21;/h4-12,20-21H,1-3H3;1H/q+1;","pKa1",9.1,25,"I=0.05, concentration constant, flow method","O5","Uncertain","R7",,,"p-Trimethylammoniumbenzylidene-p'-hydroxyaniline chloride","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp4586","CON(OC)c1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1.Cl","InChI=1S/C18H24N3O2.ClH/c1-21(2,3)18-12-6-15(7-13-18)14-19-16-8-10-17(11-9-16)20(22-4)23-5;/h6-14H,1-5H3;1H/q+1;","pKaH1",1.93,25,"I=0.05, concentration constant, flow method","O5","Uncertain","R8",,,"p-Trimethylammoniumbenzylidene-p'-methoxyaniline chloride","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4587","CNc1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1.Cl","InChI=1S/C17H22N3.ClH/c1-18-15-7-9-16(10-8-15)19-13-14-5-11-17(12-6-14)20(2,3)4;/h5-13,18H,1-4H3;1H/q+1;","pKaH1",1.85,25,"I=0.05, concentration constant, flow method","O5","Uncertain","R8",,,"p-Trimethylammoniumbenzylidene-p'-methylaniline chloride","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4591","Nc1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+","pKaH1",2.82,24,"In aq. HCl solutions, Ho scale","O6","Approximate","V15",,,"azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2","HCl" +"perrin_supp4591","Nc1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+","pKaH1",2.82,24,"In aq. HClO4 solutions, Ho scale","O6","Approximate","V15",,,"azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2 (assumed)","HClO4" +"perrin_supp4592","c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1","InChI=1S/C18H15N3/c1-3-7-15(8-4-1)19-16-11-13-18(14-12-16)21-20-17-9-5-2-6-10-17/h1-14,19H/b21-20+","pKaH1",1.42,24,"In aq. HCl solutions, Ho scale","O6","Approximate","V15",,,"azobenzene, 4-anilino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2","HCl" +"perrin_supp4593","CN(C)c1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+","pKaH1",2.96,25,"In acetate/HCl buffers","O5","Uncertain","E20",,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4593","CN(C)c1ccc(/N=N/c2ccccc2)cc1","InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+","pKaH2",-5.34,25,"In aq. H2SO4 containing 20% ethanol. pKa* values for first excited state are estimated","O6","Uncertain","E20",,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4 and 20% ethanol." +"perrin_supp4596","CNc1ccc(/N=N/c2ccccc2)cc1SC","InChI=1S/C14H15N3S/c1-15-13-9-8-12(10-14(13)18-2)17-16-11-6-4-3-5-7-11/h3-10,15H,1-2H3/b17-16+","pKaH1",2.03,23,"In 1% ethanol, 0.1M HCl/KCl buffers","O6","Uncertain","S19",,,"azobenzene, 4-methylamino-3-methylmercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4597","CNc1ccc(/N=N/c2ccccc2)cc1C","InChI=1S/C14H15N3/c1-11-10-13(8-9-14(11)15-2)17-16-12-6-4-3-5-7-12/h3-10,15H,1-2H3/b17-16+","pKaH1",2.94,23,"In 1% ethanol, 0.1M HCl/KCl buffers","O6","Uncertain","S19",,,"azobenzene, 3-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% ethanol" +"perrin_supp4605","CC(=O)Nc1ccc(C(O)CNC(C)C)cc1","InChI=1S/C13H20N2O2/c1-9(2)14-8-13(17)11-4-6-12(7-5-11)15-10(3)16/h4-7,9,13-14,17H,8H2,1-3H3,(H,15,16)","pKaH1",9.5,25,,"E3bg","Approximate","V14",,,"benzene, 1-acetamido-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4606","N=C(N)Cc1ccccc1","InChI=1S/C8H10N2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10)","pKaH1",11.57,25,,"E3bg","Approximate","V11",,,"benzene, (amidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4607","CCCC(N)c1ccccc1","InChI=1S/C10H15N/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6,11H2,1H3","pKaH1",9.45,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, (1-aminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4608","CCCC(N)c1ccc(C)cc1","InChI=1S/C11H17N/c1-3-4-11(12)10-7-5-9(2)6-8-10/h5-8,11H,3-4,12H2,1-2H3","pKaH1",9.62,25,"C=0.001M, as hydrochloride pH at half-neutralisation-","E3bg","Uncertain","D10",,,"benzene, 1-(1-aminobutyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4609","CC(N)c1ccccc1","InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3","pKaH1",9.35,25,"C=0.001M. as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, (1-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4610","NCCc1ccccc1","InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2","pKaH1",9.88,25,"I=0.02, C=0.01M, as hydrochloride ""mixed"" constant","E3bg","Approximate","K38",,,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4610","NCCc1ccccc1","InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2","pKaH1",9.88,25,"C=0.02M","E3bg","Uncertain","K8",,,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4611","CC(N)c1cccc(Br)c1","InChI=1S/C8H10BrN/c1-6(10)7-3-2-4-8(9)5-7/h2-6H,10H2,1H3","pKaH1",8.87,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, 1-(1-aminoethyl)-3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4612","CC(N)c1ccc(Br)cc1","InChI=1S/C8H10BrN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3","pKaH1",8.95,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, 1-(1-aminoethyl)-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4613","CCCCOc1ccc(C(C)N)cc1","InChI=1S/C12H19NO/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h5-8,10H,3-4,9,13H2,1-2H3","pKaH1",9.45,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, 1-(1-aminoethyl)-4-butoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4614","CC(N)c1ccccc1Cl","InChI=1S/C8H10ClN/c1-6(10)7-4-2-3-5-8(7)9/h2-6H,10H2,1H3","pKaH1",8.8,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, 1-(1-aminoethyl)-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4615","CC(N)c1ccc(Cl)cc1","InChI=1S/C8H10ClN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3","pKaH1",9.1,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, 1-(1-aminoethyl)-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4616","NCCc1ccc(O)cc1O","InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5,10-11H,3-4,9H2","pKaH1",8.91,25,"C=10-4M; not corrected for overlap","O5","Uncertain","K8",,,"benzene, 1-(2-aminoethyl)-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4616","NCCc1ccc(O)cc1O","InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5,10-11H,3-4,9H2","pKa2",11.7,25,"C=10-4M; not corrected for overlap","O5","Uncertain","K8",,,"benzene, 1-(2-aminoethyl)-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp4616","NCCc1ccc(O)cc1O","InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5,10-11H,3-4,9H2","pKa1",10.8,25,"C=0.02M; corrected for pk1 and pk3","E3bg","Uncertain","K8",,,"benzene, 1-(2-aminoethyl)-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp4617","CC(N)c1ccc(F)cc1","InChI=1S/C8H10FN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3","pKaH1",9.22,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D11",,,"benzene, 1-(1-aminoethyl)-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4618","NCCc1ccccc1O","InChI=1S/C8H11NO/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6,9H2","pKaH1",9.52,25,"C=10-4M; I=0.1, ""mixed"" constants","O5","Uncertain","K8",,,"benzene, 1-(2-aminoethyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4618","NCCc1ccccc1O","InChI=1S/C8H11NO/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6,9H2","pKa1",10.75,25,"C=0.02M; corrected for pk1","E3bg","Uncertain","K8",,,"benzene, 1-(2-aminoethyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp4619","NCCc1cccc(O)c1","InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2","pKaH1",9.58,25,"C=10-4M; I=0.1, ""mixed"" constants","O5","Uncertain","K8",,,"benzene, 1-(2-aminoethyl)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4619","NCCc1cccc(O)c1","InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2","pKa1",10.5,25,"C=0.02M; corrected for pk1","E3bg","Uncertain","K8",,,"benzene, 1-(2-aminoethyl)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp4620","NCCc1ccc(O)cc1","InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2","pKaH1",9.74,25,"C=10-4M; I=0.1, ""mixed"" constants","O5","Uncertain","K8",,,"benzene, 1-(2-aminoethyl)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4620","NCCc1ccc(O)cc1","InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2","pKa1",10.52,25,"C=0.02M; corrected for p_k1","E3bg","Uncertain","K8",,,"benzene, 1-(2-aminoethyl)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp4621","CC(C)c1ccc(C(C)N)cc1","InChI=1S/C11H17N/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-9H,12H2,1-3H3","pKaH1",9.42,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, 1-(1-aminoethyl)-4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4622","COc1ccccc1CCN","InChI=1S/C9H13NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5H,6-7,10H2,1H3","pKaH1",10.2,25,"C=0.02M, I=0.02, ""mixed"" constant","E3bg","Approximate","K8",,,"benzene, 1-(2-aminoethyl)-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4623","COc1cccc(CCN)c1","InChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3","pKaH1",9.89,25,"C=0.02M, I=0.02, ""mixed"" constant","E3bg","Approximate","K8",,,"benzene, 1-(2-aminoethyl)-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4624","COc1ccc(C(C)N)cc1","InChI=1S/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3","pKaH1",9.47,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, 1-(1-aminoethyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4625","Cc1cccc(C(C)N)c1","InChI=1S/C9H13N/c1-7-4-3-5-9(6-7)8(2)10/h3-6,8H,10H2,1-2H3","pKaH1",9.41,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, 1-(1-aminoethyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4626","Cc1ccc(C(C)N)cc1","InChI=1S/C9H13N/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8H,10H2,1-2H3","pKaH1",9.45,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, 1-(1-aminoethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4627","CC(N)c1cccc([N+](=O)[O-])c1","InChI=1S/C8H10N2O2/c1-6(9)7-3-2-4-8(5-7)10(11)12/h2-6H,9H2,1H3","pKaH1",8.56,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, 1-(1-aminoethyl)-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4628","CC(N)c1ccc([N+](=O)[O-])cc1","InChI=1S/C8H10N2O2/c1-6(9)7-2-4-8(5-3-7)10(11)12/h2-6H,9H2,1H3","pKaH1",8.5,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, 1-(1-aminoethyl)-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4629","CCCc1ccc(C(C)N)cc1","InChI=1S/C11H17N/c1-3-4-10-5-7-11(8-6-10)9(2)12/h5-9H,3-4,12H2,1-2H3","pKaH1",9.45,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, 1-(1-aminoethyl)-4-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4630","CC(N)c1cccc(C(F)(F)F)c1","InChI=1S/C9H10F3N/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-6H,13H2,1H3","pKaH1",8.77,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, 1-(1-aminoethyl)-3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4631","CCCCCC(N)c1ccccc1","InChI=1S/C12H19N/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10,13H2,1H3","pKaH1",8.87,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, (1-aminohexyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4632","NCC(O)c1ccccc1","InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","pKaH1",8.79,25,"I=0.1(KCl)","E3bg","Approximate","J3",,,"benzene, (2-amino-1-hydroxy)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4632","NCC(O)c1ccccc1","InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","pKa1",11.9,25,"I=0.1(KCl)","E3bg","Approximate","J3",,,"benzene, (2-amino-1-hydroxy)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp4632","NCC(O)c1ccccc1","InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","pKaH1",8.97,,"I=0.1(KCl)",,,"S38",,,"benzene, (2-amino-1-hydroxy)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4632","NCC(O)c1ccccc1","InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","pKaH1",9.03,25,"I=0.1(KCl)","E3bg","Approximate","V13",,,"benzene, (2-amino-1-hydroxy)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4633","NCC(O)c1ccc(Cl)c(Cl)c1","InChI=1S/C8H9Cl2NO/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-3,8,12H,4,11H2","pKaH1",8.78,25,,"E3bg","Approximate","V13",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dichloro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4635","COc1ccc(C(O)CN)cc1OC","InChI=1S/C10H15NO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,12H,6,11H2,1-2H3","pKaH1",9.18,25,,"E3bg","Approximate","V13",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dimethoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4636","NCC(O)c1ccccc1O","InChI=1S/C8H11NO2/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4,8,10-11H,5,9H2","pKaH1",9.42,25,"C=10-4M I=0.1, ""mixed"" constant","O5","Uncertain","K8",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-2-hydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4636","NCC(O)c1ccccc1O","InChI=1S/C8H11NO2/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4,8,10-11H,5,9H2","pKa1",9.9,25,"C=0.02M; corrected for pk1","E3bg","Uncertain","K8",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-2-hydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp4637","NCC(O)c1cccc(O)c1","InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2","pKaH1",9.56,25,"I=0.1, C=10-4M; ""mixed"" constant, pk2 not allowed for","O5","Uncertain","K8",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3-hydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4637","NCC(O)c1cccc(O)c1","InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2","pKa1",9.63,25,"C=0.02M; major correction for pk1","E3bg","Uncertain","K8",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3-hydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp4638","NCC(O)c1ccc(O)cc1","InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2","pKaH1",9.57,25,"I=0.1, C=10-4M; ""mixed"" constant, pk2 not allowed for","O5","Uncertain","K8",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4638","NCC(O)c1ccc(O)cc1","InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2","pKa1",9.66,25,"C=0.02M; major correction for pk1","E3bg","Uncertain","K8",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp4639","COc1cc(C(O)CN)ccc1O","InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3","pKaH1",9.54,25,"I=0.1, C=10-4M; ""mixed"" constant, pk2 not allowed for","O5","Uncertain","K8",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-3-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4639","COc1cc(C(O)CN)ccc1O","InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3","pKa1",9.56,25,"C=0.02M; major correction for pk1","E3bg","Uncertain","K8",,,"benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-3-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp4640","COc1cccc(OC)c1CC(N)CO","InChI=1S/C11H17NO3/c1-14-10-4-3-5-11(15-2)9(10)6-8(12)7-13/h3-5,8,13H,6-7,12H2,1-2H3","pKb",4.82,"not_stated",,"E3dg","Uncertain","C10",,,"benzene, (2-amino-3-hydroxy)propyl-2,5-dimethoxy-","['manual_no_smiles']",1,,"perrin_supp",,"B",, +"perrin_supp4641","CC(C)CC(N)c1ccccc1","InChI=1S/C11H17N/c1-9(2)8-11(12)10-6-4-3-5-7-10/h3-7,9,11H,8,12H2,1-2H3","pKaH1",9.47,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, (1-amino-3-methyl)butyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4642","CC(C)CC(N)c1ccc(Cl)cc1","InChI=1S/C11H16ClN/c1-8(2)7-11(13)9-3-5-10(12)6-4-9/h3-6,8,11H,7,13H2,1-2H3","pKaH1",8.47,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, (1-amino-3-methyl)butyl-4-chloro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4643","CC(C)CC(N)c1ccc(F)cc1","InChI=1S/C11H16FN/c1-8(2)7-11(13)9-3-5-10(12)6-4-9/h3-6,8,11H,7,13H2,1-2H3","pKaH1",9.25,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, 1-(1-amino-3-methyl)butyl-4-fluoro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4644","CC(C)CCC(N)c1ccccc1","InChI=1S/C12H19N/c1-10(2)8-9-12(13)11-6-4-3-5-7-11/h3-7,10,12H,8-9,13H2,1-2H3","pKaH1",9.02,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, (1-amino-4-methyl)pentyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4645","CC(C)C(N)c1ccccc1","InChI=1S/C10H15N/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8,10H,11H2,1-2H3","pKaH1",9.85,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, (1-amino-2-methyl)propyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4646","CCCCC(N)c1ccccc1","InChI=1S/C11H17N/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8,11H,2-3,9,12H2,1H3","pKaH1",9.45,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, (1-aminopentyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4647","CCCCC(N)c1ccc(Cl)cc1","InChI=1S/C11H16ClN/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,11H,2-4,13H2,1H3","pKaH1",8.85,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, 1-(1-aminopentyl)-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4648","CCCCC(N)c1ccc(F)cc1","InChI=1S/C11H16FN/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,11H,2-4,13H2,1H3","pKaH1",9.15,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, 1-(1-aminopentyl)-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4649","CCC(N)c1ccccc1","InChI=1S/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3","pKaH1",9.3,,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, (1-aminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4650","CCC(N)c1cccc(Br)c1","InChI=1S/C9H12BrN/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,9H,2,11H2,1H3","pKaH1",8.9,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, 1-(1-aminopropyl)-3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4651","CCC(N)c1ccc(Br)cc1","InChI=1S/C9H12BrN/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9H,2,11H2,1H3","pKaH1",9.08,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, 1-(1-aminopropyl)-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4652","CCC(N)c1ccc(Cl)cc1","InChI=1S/C9H12ClN/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9H,2,11H2,1H3","pKaH1",9.1,25,"C=0.001M, as hydrochloride pH at half-neutralisation","E3bg","Uncertain","D10",,,"benzene, 1-(1-aminopropyl)-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4653","O=C(O)CN(CCOc1ccccc1)CC(=O)O","InChI=1S/C12H15NO5/c14-11(15)8-13(9-12(16)17)6-7-18-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)(H,16,17)","pKaH1",8.49,30,"I=0.1(KCl), C=0.005M, ""mixed"" constant","E3bg","Approximate","S34",,,"benzene, [N,N-bis(carboxy)methyl]aminoethoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4654","O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1","InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)","pKaH1",1.25,30,"I=0.1(KCl), C=0.005M, ""mixed"" constants, assumes pk1 and pk2 differ by 0.6","E3bg","Uncertain","S34",,,"benzene, [N,N-bis(carboxy)methyl]aminomethylcarbonyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4654","O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1","InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)","pKa1",1.85,30,"I=0.1(KCl), C=0.005M, ""mixed"" constants, assumes pk1 and pk2 differ by 0.6","E3bg","Uncertain","S34",,,"benzene, [N,N-bis(carboxy)methyl]aminomethylcarbonyl-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp4654","O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1","InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)","pKa2",8.02,30,"I=0.1(KCl), C=0.005M, ""mixed"" constants, assumes pk1 and pk2 differ by 0.6","E3bg","Uncertain","S34",,,"benzene, [N,N-bis(carboxy)methyl]aminomethylcarbonyl-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp4655","ClCCN(CCCl)CCc1ccccc1","InChI=1S/C12H17Cl2N/c13-7-10-15(11-8-14)9-6-12-4-2-1-3-5-12/h1-5H,6-11H2","pKaH1",4.45,,,,,"R5",,,"benzene, [N,N-bis(2-chloroethyl)] aminoethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4656","CCOc1ccc(C(C)N(CCCl)CCCl)cc1","InChI=1S/C14H21Cl2NO/c1-3-18-14-6-4-13(5-7-14)12(2)17(10-8-15)11-9-16/h4-7,12H,3,8-11H2,1-2H3","pKaH1",4.7,,,,,"R5",,,"benzene, 1-[N,N-bis(2-chloroethyl)]aminoethyl-4-ethoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4657","ClCCN(CCCl)CCCc1ccccc1","InChI=1S/C13H19Cl2N/c14-8-11-16(12-9-15)10-4-7-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2","pKaH1",4.5,,,,,"R5",,,"benzene, [2-N,N-bis(2-chloroethyl)]aminopropyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4658","OCCN(CCO)CCc1ccccc1","InChI=1S/C12H19NO2/c14-10-8-13(9-11-15)7-6-12-4-2-1-3-5-12/h1-5,14-15H,6-11H2","pKaH1",7.6,,,,,"R5",,,"benzene, [N,N-bis(2-hydroxyethyl)]aminoethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4659","CC(C)NCC(O)c1ccccc1Br","InChI=1S/C11H16BrNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3","pKaH1",9.4,25,,"E3bg","Approximate","V10",,,"benzene, 1-bromo-2-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4670","CC(C)NCC(O)c1cccc(Br)c1","InChI=1S/C11H16BrNO/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7H2,1-2H3","pKaH1",9.37,25,,"E3bg","Approximate","V10",,,"benzene, 1-bromo-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4671","CC(C)NCC(O)c1ccc(Br)cc1","InChI=1S/C11H16BrNO/c1-8(2)13-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,7H2,1-2H3","pKaH1",9.26,25,,"E3bg","Approximate","V10",,,"benzene, 1-bromo-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4672","CCCCNC(O)c1ccc(OCCCC)c(OC)c1","InChI=1S/C16H27NO3/c1-4-6-10-17-16(18)13-8-9-14(15(12-13)19-3)20-11-7-5-2/h8-9,12,16-18H,4-7,10-11H2,1-3H3","pKaH1",9.54,25,,"E3bg","Approximate","V12",,,"benzene, 1-butoxy-4-(2-n-butylamino-1-hydroxy)ethyl-2-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4673","CCCCOc1ccc(C(O)NC(C)CC)cc1OC","InChI=1S/C16H27NO3/c1-5-7-10-20-14-9-8-13(11-15(14)19-4)16(18)17-12(3)6-2/h8-9,11-12,16-18H,5-7,10H2,1-4H3","pKaH1",9.47,25,,"E3bg","Approximate","V12",,,"benzene, 1-n-butoxy-4-(2-sec-butylamino-1-hydroxy)ethyl-2-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4674","CCCCOc1ccc(C(O)NC(C)(C)C)cc1OC","InChI=1S/C16H27NO3/c1-6-7-10-20-13-9-8-12(11-14(13)19-5)15(18)17-16(2,3)4/h8-9,11,15,17-18H,6-7,10H2,1-5H3","pKaH1",9.73,25,,"E3bg","Approximate","V12",,,"benzene, 1-n-butoxy-4-(2-tert-butylamino-1-hydroxy)ethyl-2-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4675","CCCCOc1ccc(CCNC(C)(C)CO)cc1OC","InChI=1S/C17H29NO3/c1-5-6-11-21-15-8-7-14(12-16(15)20-4)9-10-18-17(2,3)13-19/h7-8,12,18-19H,5-6,9-11,13H2,1-4H3","pKaH1",9.3,25,,"E3bg","Approximate","V12",,,"benzene, 1-n-butoxy-4-(1-hydroxy-2-isobutylamino)ethyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4676","CCCCOc1ccc(C(O)NC)cc1OC","InChI=1S/C13H21NO3/c1-4-5-8-17-11-7-6-10(13(15)14-2)9-12(11)16-3/h6-7,9,13-15H,4-5,8H2,1-3H3","pKaH1",9.51,25,,"E3bg","Approximate","V12",,,"benzene, 1-butoxy-4-(1-hydroxy-2-methylamino)ethyl-2-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4677","CC(C)(C)NC(O)c1ccc(F)c(F)c1","InChI=1S/C11H15F2NO/c1-11(2,3)14-10(15)7-4-5-8(12)9(13)6-7/h4-6,10,14-15H,1-3H3","pKaH1",9.51,25,,"E3bg","Approximate","V13",,,"benzene, 1-(2-tert-butylamino-1-hydroxy)ethyl-3,4-difluoro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4678","CCCCNC(O)c1ccc(OC)c(OC)c1","InChI=1S/C13H21NO3/c1-4-5-8-14-13(15)10-6-7-11(16-2)12(9-10)17-3/h6-7,9,13-15H,4-5,8H2,1-3H3","pKaH1",9.56,25,,"E3bg","Approximate","V12",,,"benzene, 1-(2-n-butylamino-1-hydroxy)ethyl-3,4-dimethoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4679","CCC(C)NC(O)c1ccc(OC)c(OC)c1","InChI=1S/C13H21NO3/c1-5-9(2)14-13(15)10-6-7-11(16-3)12(8-10)17-4/h6-9,13-15H,5H2,1-4H3","pKaH1",9.48,25,,"E3bg","Approximate","V12",,,"benzene, 1-(2-sec-butylamino-1-hydroxy)ethyl-3,4-dimethoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4680","COc1ccc(C(O)NC(C)(C)C)cc1OC","InChI=1S/C13H21NO3/c1-13(2,3)14-12(15)9-6-7-10(16-4)11(8-9)17-5/h6-8,12,14-15H,1-5H3","pKaH1",9.73,25,,"E3bg","Approximate","V12",,,"benzene, 1-(2-tert-butylamino-1-hydroxy)ethyl-3,4-dimethoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4681","CCCCNC(O)c1ccc(OC)cc1","InChI=1S/C12H19NO2/c1-3-4-9-13-12(14)10-5-7-11(15-2)8-6-10/h5-8,12-14H,3-4,9H2,1-2H3","pKaH1",9.034,25,,"E",,"H15",,,"benzene, 1-(2-butylamino-1-hydroxy)ethyl-4-hydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4681","CCCCNC(O)c1ccc(OC)cc1","InChI=1S/C12H19NO2/c1-3-4-9-13-12(14)10-5-7-11(15-2)8-6-10/h5-8,12-14H,3-4,9H2,1-2H3","pKa1",10.159,25,,"E",,"H15",,,"benzene, 1-(2-butylamino-1-hydroxy)ethyl-4-hydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp4682","N=C(N)Nc1ccc(C(=O)O)cc1","InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)","pKaH1",10.6,,,,,"K24",,,"benzene, 1-carboxy-4-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4683","CN(C)C(C)(C)C#CC#Cc1ccc(Cl)cc1","InChI=1S/C15H16ClN/c1-15(2,17(3)4)12-6-5-7-13-8-10-14(16)11-9-13/h8-11H,1-4H3","pKaH1",6.72,25,"Extrapolated from results in CH3OH","E3bg","Uncertain","K37",,,"benzene, 1-chloro-4-[(5-dimethylamino-5-methyl-)hexadi-1,3-ynyl]-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4684","CN(C)CC#CC#Cc1ccc(Cl)cc1","InChI=1S/C13H12ClN/c1-15(2)11-5-3-4-6-12-7-9-13(14)10-8-12/h7-10H,11H2,1-2H3","pKaH1",6.61,25,"Extrapolated from results in CH3OH","E3bg","Uncertain","K37",,,"benzene, 1-chloro-4-(5-dimethylaminopenta-1,3-diynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4685","N=C(N)Nc1ccc(Cl)cc1","InChI=1S/C7H8ClN3/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H,(H4,9,10,11)","pKaH1",10.5,,,,,"K24",,,"benzene, 1-chloro-4-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4686","CC(C)NCC(O)c1ccccc1Cl","InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3","pKaH1",9.43,25,,"E3bg","Approximate","V10",,,"benzene, 1-chloro-2-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4687","CC(C)NCC(O)c1cccc(Cl)c1","InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7H2,1-2H3","pKaH1",9.42,25,,"E3bg","Approximate","V10",,,"benzene, 1-chloro-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4688","CC(C)NCC(O)c1ccc(Cl)cc1","InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,7H2,1-2H3","pKaH1",9.21,25,,"E3bg","Approximate","V10",,,"benzene, 1-chloro-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4689","CN(C)C=Nc1ccccc1C#N","InChI=1S/C10H11N3/c1-13(2)8-12-10-6-4-3-5-9(10)7-11/h3-6,8H,1-2H3","pKaH1",5.91,20,"C=10-4M, spectrophotometric titration","O5","Approximate","A11",,,"benzene, 1-cyano-2-(dimethylaminomethyleneimino)-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4690","CC(C)NCC(O)c1cccc(C#N)c1","InChI=1S/C12H16N2O/c1-9(2)14-8-12(15)11-5-3-4-10(6-11)7-13/h3-6,9,12,14-15H,8H2,1-2H3","pKaH1",9.33,25,,"E3bg","Approximate","V14",,,"benzene, 1-cyano-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4691","CC(C)NCC(O)c1ccc(C#N)cc1","InChI=1S/C12H16N2O/c1-9(2)14-8-12(15)11-5-3-10(7-13)4-6-11/h3-6,9,12,14-15H,8H2,1-2H3","pKaH1",9.28,25,,"E3bg","Approximate","V14",,,"benzene, 1-cyano-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4692","CC(C)NCC(O)c1ccc(C2CCCCC2)cc1","InChI=1S/C17H27NO/c1-13(2)18-12-17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-11,13-14,17-19H,3-7,12H2,1-2H3","pKaH1",9.06,25,,"E3bg","Approximate","V14",,,"benzene, 1-cyclohexyl-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4693","CNCC(O)c1ccc(C2CCCCC2)cc1","InChI=1S/C15H23NO/c1-16-11-15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-10,12,15-17H,2-6,11H2,1H3","pKaH1",9.01,25,,"E3bg","Approximate","V14",,,"benzene, 1-cyclohexyl-4-(1-hydroxy-2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4694","CC(C)NCC(O)c1ccc(Br)c(Br)c1","InChI=1S/C11H15Br2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3","pKaH1",9.29,25,,"E3bg","Approximate","V14",,,"benzene, 1,2-dibromo-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4695","CCCCOc1ccc(C(O)CNC(C)C)cc1OCCCC","InChI=1S/C19H33NO3/c1-5-7-11-22-18-10-9-16(17(21)14-20-15(3)4)13-19(18)23-12-8-6-2/h9-10,13,15,17,20-21H,5-8,11-12,14H2,1-4H3","pKaH1",9.58,25,,"E3bg","Approximate","V12",,,"benzene, 1,2-dibutoxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4698","CC(C)NCC(O)c1ccc(Cl)c(Cl)c1","InChI=1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3","pKaH1",9.27,25,,"E3bg","Approximate","V13",,,"benzene, 1,2-dichloro-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4699","CNCC(O)c1ccc(Cl)c(Cl)c1","InChI=1S/C9H11Cl2NO/c1-12-5-9(13)6-2-3-7(10)8(11)4-6/h2-4,9,12-13H,5H2,1H3","pKaH1",9.11,25,,"E3bg","Approximate","V13",,,"benzene, 1,2-dichloro-4-(1-hydroxy-2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4700","CCN(CC)C(C)C(C)NC(=O)c1ccccc1","InChI=1S/C15H24N2O/c1-5-17(6-2)13(4)12(3)16-15(18)14-10-8-7-9-11-14/h7-13H,5-6H2,1-4H3,(H,16,18)","pKaH1",9.574,25,"I=0.008-0.010","E3bg","Approximate","L38",,,"benzene, [(2-diethylamino-1,2-dimethyl)ethyl]carbamoyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4700","CCN(CC)C(C)C(C)NC(=O)c1ccccc1","InChI=1S/C15H24N2O/c1-5-17(6-2)13(4)12(3)16-15(18)14-10-8-7-9-11-14/h7-13H,5-6H2,1-4H3,(H,16,18)","pKaH1",9.312,25,"I=0.004, different racemate","E3bg","Approximate","L38",,,"benzene, [(2-diethylamino-1,2-dimethyl)ethyl]carbamoyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4701","CCN(CC)CC(C)(C)CNC(=O)c1cc(C)cc(C)c1","InChI=1S/C18H30N2O/c1-7-20(8-2)13-18(5,6)12-19-17(21)16-10-14(3)9-15(4)11-16/h9-11H,7-8,12-13H2,1-6H3,(H,19,21)","pKaH1",9.234,25,"I=0.007-0.010","E3bg","Approximate","L38",,,"benzene, 1-[(3-diethylamino-2,2-dimethyl)propyl]carbamoyl-3,5-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4706","CCN(CC)CCOCC(c1ccccc1)c1ccccc1","InChI=1S/C20H27NO/c1-3-21(4-2)15-16-22-17-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20H,3-4,15-17H2,1-2H3","pKaH1",9.8,"not_stated",,"E","Uncertain","K46",,,"benzene, (2-diethylaminoethoxy-1-phenyl)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4707","CCN(CC)CCNC(=O)c1ccccc1","InChI=1S/C13H20N2O/c1-3-15(4-2)11-10-14-13(16)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,14,16)","pKaH1",9.049,25,"I=0.01","E3bg","Approximate","L38",,,"benzene, [(2-diethylamino)ethyl]carbamoyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4708","CCN(CC)CCNC(=O)c1cccc(C)c1C","InChI=1S/C15H24N2O/c1-5-17(6-2)11-10-16-15(18)14-9-7-8-12(3)13(14)4/h7-9H,5-6,10-11H2,1-4H3,(H,16,18)","pKaH1",8.862,25,"I=0.009-0.015","E3bg","Approximate","L38",,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,3-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4709","CCN(CC)CCNC(=O)c1ccc(C)cc1C","InChI=1S/C15H24N2O/c1-5-17(6-2)10-9-16-15(18)14-8-7-12(3)11-13(14)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)","pKaH1",8.917,25,"I=0.007-0.010","E3bg","Approximate","L38",,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,4-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4710","CCN(CC)CCNC(=O)c1cc(C)ccc1C","InChI=1S/C15H24N2O/c1-5-17(6-2)10-9-16-15(18)14-11-12(3)7-8-13(14)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)","pKaH1",8.885,25,"I=0.009-0.011","E3bg","Approximate","L38",,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,5-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4711","CCN(CC)CCNC(=O)c1c(C)cccc1C","InChI=1S/C15H24N2O/c1-5-17(6-2)11-10-16-15(18)14-12(3)8-7-9-13(14)4/h7-9H,5-6,10-11H2,1-4H3,(H,16,18)","pKaH1",8.688,25,"I=0.009-0.013","E3bg","Approximate","L38",,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,6-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4712","CCN(CC)CCNC(=O)c1ccc(C)c(C)c1","InChI=1S/C15H24N2O/c1-5-17(6-2)10-9-16-15(18)14-8-7-12(3)13(4)11-14/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)","pKaH1",9.07,25,"I=0.008-0.010","E3bg","Approximate","L38",,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-3,4-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4713","CCN(CC)CCNC(=O)c1cc(C)cc(C)c1","InChI=1S/C15H24N2O/c1-5-17(6-2)8-7-16-15(18)14-10-12(3)9-13(4)11-14/h9-11H,5-8H2,1-4H3,(H,16,18)","pKaH1",9.046,25,"I=0.007-0.009","E3bg","Approximate","L38",,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-3,5-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4715","CCN(CC)CCNC(=O)c1ccccc1C","InChI=1S/C14H22N2O/c1-4-16(5-2)11-10-15-14(17)13-9-7-6-8-12(13)3/h6-9H,4-5,10-11H2,1-3H3,(H,15,17)","pKaH1",8.875,25,"I=0.007-0.009","E3bg","Approximate","L38",,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4716","CCN(CC)CCNC(=O)c1cccc(C)c1","InChI=1S/C14H22N2O/c1-4-16(5-2)10-9-15-14(17)13-8-6-7-12(3)11-13/h6-8,11H,4-5,9-10H2,1-3H3,(H,15,17)","pKaH1",9.047,25,"I=0.005-0.008","E3bg","Approximate","L38",,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-3-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4717","CCN(CC)CCNC(=O)c1ccc(C)cc1","InChI=1S/C14H22N2O/c1-4-16(5-2)11-10-15-14(17)13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H,15,17)","pKaH1",9.083,25,"I=0.006-0.009","E3bg","Approximate","L38",,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-4-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4719","CCN(CC)CCNC(=O)c1ccc(C)c(C)c1C","InChI=1S/C16H26N2O/c1-6-18(7-2)11-10-17-16(19)15-9-8-12(3)13(4)14(15)5/h8-9H,6-7,10-11H2,1-5H3,(H,17,19)","pKaH1",8.893,25,"I=0.010 - 0.011","E3bg","Approximate","L38",,,"benzene, 1- [(2-diethylamino)ethyl]carbamoyl-2,3,4-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4720","CCN(CC)CCNC(=O)c1cc(C)cc(C)c1C","InChI=1S/C16H26N2O/c1-6-18(7-2)9-8-17-16(19)15-11-12(3)10-13(4)14(15)5/h10-11H,6-9H2,1-5H3,(H,17,19)","pKaH1",8.866,25,"I=0.008 - 0.009","E3bg","Approximate","L38",,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,3,5-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4721","CCN(CC)CCNC(=O)c1c(C)ccc(C)c1C","InChI=1S/C16H26N2O/c1-6-18(7-2)11-10-17-16(19)15-13(4)9-8-12(3)14(15)5/h8-9H,6-7,10-11H2,1-5H3,(H,17,19)","pKaH1",8.699,25,"I=0.008 - 0.009","E3bg","Approximate","L38",,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,3,6-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4722","CCN(CC)CCNC(=O)c1cc(C)c(C)cc1C","InChI=1S/C16H26N2O/c1-6-18(7-2)9-8-17-16(19)15-11-13(4)12(3)10-14(15)5/h10-11H,6-9H2,1-5H3,(H,17,19)","pKaH1",8.912,25,"I=0.008 - 0.009","E3bg","Approximate","L38",,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,4,5-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4723","CCN(CC)CCNC(=O)c1c(C)cc(C)cc1C","InChI=1S/C16H26N2O/c1-6-18(7-2)9-8-17-16(19)15-13(4)10-12(3)11-14(15)5/h10-11H,6-9H2,1-5H3,(H,17,19)","pKaH1",8.705,25,"I=0.006-0.007","E3bg","Approximate","L38",,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,4,6-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4724","CCN(CC)CCNC(=O)c1cc(C)c(C)c(C)c1","InChI=1S/C16H26N2O/c1-6-18(7-2)9-8-17-16(19)15-10-12(3)14(5)13(4)11-15/h10-11H,6-9H2,1-5H3,(H,17,19)","pKaH1",9.067,25,"I=0.007 - 0.011","E3bg","Approximate","L38",,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-3,4,5-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4729","CCN(CC)CC#CC(O)(c1ccccc1)c1ccccc1","InChI=1S/C20H23NO/c1-3-21(4-2)17-11-16-20(22,18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5-10,12-15,22H,3-4,17H2,1-2H3","pKaH1",7.9,"not_stated",,"E","Uncertain","K46",,,"benzene, (4-diethylamino-1-hydroxy-1-phenyl)but-2-ynyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4730","CCN(CC)CCCCC(O)(c1ccccc1)c1ccccc1","InChI=1S/C21H29NO/c1-3-22(4-2)18-12-11-17-21(23,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16,23H,3-4,11-12,17-18H2,1-2H3","pKaH1",10.08,"not_stated",,"E","Uncertain","K46",,,"benzene, (5-diethylamino-1-hydroxy-1-phenyl)pentyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4731","CCN(CC)CCC#CC(O)(c1ccccc1)c1ccccc1","InChI=1S/C21H25NO/c1-3-22(4-2)18-12-11-17-21(23,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16,23H,3-4,12,18H2,1-2H3","pKaH1",9.03,"not_stated",,"E","Uncertain","K46",,,"benzene, (5-diethylamino-1-hydroxy-1-phenyl)pent-2-ynyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4732","CCN(CC)CC(C)NC(=O)c1cc(C)cc(C)c1","InChI=1S/C16H26N2O/c1-6-18(7-2)11-14(5)17-16(19)15-9-12(3)8-13(4)10-15/h8-10,14H,6-7,11H2,1-5H3,(H,17,19)","pKaH1",9.241,25,"C=0.009-0.011","E3bg","Approximate","L38",,,"benzene, 1-[(2-diethylamino-1-methyl)ethyl]carbamoyl-3,5-dimethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4733","CCN(CC)C(C)CNC(=O)c1cc(C)cc(C)c1","InChI=1S/C16H26N2O/c1-6-18(7-2)14(5)11-17-16(19)15-9-12(3)8-13(4)10-15/h8-10,14H,6-7,11H2,1-5H3,(H,17,19)","pKaH1",9.4,25,"C=0.008","E3bg","Approximate","L38",,,"benzene, [(2-diethylamino-2-methyl)ethyl]carbamoyl-3,5-dimethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4734","CCN(CC)CCCCC(c1ccccc1)c1ccccc1","InChI=1S/C21H29N/c1-3-22(4-2)18-12-11-17-21(19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16,21H,3-4,11-12,17-18H2,1-2H3","pKaH1",10.1,"not_stated",,"E","Uncertain","K46",,,"benzene, (5-diethylamino-1-phenyl)pentyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4735","CCN(CC)CCC(c1ccccc1)c1ccccc1","InChI=1S/C19H25N/c1-3-20(4-2)16-15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3","pKaH1",10.1,"not_stated",,"E","Uncertain","K46",,,"benzene, (3-diethylamino-1-phenyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4736","CCN(CC)CCCNC(=O)c1cc(C)cc(C)c1","InChI=1S/C16H26N2O/c1-5-18(6-2)9-7-8-17-16(19)15-11-13(3)10-14(4)12-15/h10-12H,5-9H2,1-4H3,(H,17,19)","pKaH1",9.834,25,"C=0.008-0.010","E3bg","Approximate","L38",,,"benzene, 1-(3-diethylaminopropyl)carbamoyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4737","CCN(CC)CCCNC(=O)c1cc(C)cc(C)c1C","InChI=1S/C17H28N2O/c1-6-19(7-2)10-8-9-18-17(20)16-12-13(3)11-14(4)15(16)5/h11-12H,6-10H2,1-5H3,(H,18,20)","pKaH1",9.673,25,"I=0.007-0.011","E3bg","Approximate","L38",,,"benzene, 1-[(3-diethylamino)propyl]carbamoyl-2,3,5-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4740","CC(C)NCC(O)c1ccc(F)c(F)c1","InChI=1S/C11H15F2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3","pKaH1",9.36,25,,"E3bg","Approximate","V13",,,"benzene, 1,2-difluoro-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4741","CNCC(O)c1ccc(F)c(F)c1","InChI=1S/C9H11F2NO/c1-12-5-9(13)6-2-3-7(10)8(11)4-6/h2-4,9,12-13H,5H2,1H3","pKaH1",9.23,25,,"E3bg","Approximate","V13",,,"benzene, 1,2-difluoro-4-(1-hydroxy-2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4742","CC(C)NCC(O)c1cc(O)cc(O)c1","InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3","pKaH1",8.598,25,"I=0","E",,"H16",,,"benzene, 1,3-dihydroxy-5-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4742","CC(C)NCC(O)c1cc(O)cc(O)c1","InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3","pKa1",10.114,25,"I=0","E",,"H16",,,"benzene, 1,3-dihydroxy-5-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp4742","CC(C)NCC(O)c1cc(O)cc(O)c1","InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3","pKa2",11.37,25,"I=0","E",,"H16",,,"benzene, 1,3-dihydroxy-5-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp4746","CN(C)CCOC(c1ccccc1)c1ccccc1","InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3","pKaH1",9.65,0,"Insufficient details","E3bg","Uncertain","A38",,,"benzene, (C-dimethylaminoethoxy-C-phenyl)methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4746","CN(C)CCOC(c1ccccc1)c1ccccc1","InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3","pKaH1",9.1,25,"Insufficient details","E3bg","Uncertain","A38",,,"benzene, (C-dimethylaminoethoxy-C-phenyl)methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4746","CN(C)CCOC(c1ccccc1)c1ccccc1","InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3","pKaH1",8.64,45,"Insufficient details","E3bg","Uncertain","A38",,,"benzene, (C-dimethylaminoethoxy-C-phenyl)methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4747","Cc1ccc(C)c(C(=O)NCCN(C)C)c1C","InChI=1S/C14H22N2O/c1-10-6-7-11(2)13(12(10)3)14(17)15-8-9-16(4)5/h6-7H,8-9H2,1-5H3,(H,15,17)","pKaH1",8.065,25,"I=0.007 - 0.009","E3bg","Approximate","L38",,,"benzene, 1-[(2-dimethylamino)ethyl]carbamoyl-2,3,6-trimethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4748","Cc1cc(C)c(C(=O)NCCN(C)C)cc1C","InChI=1S/C14H22N2O/c1-10-8-12(3)13(9-11(10)2)14(17)15-6-7-16(4)5/h8-9H,6-7H2,1-5H3,(H,15,17)","pKaH1",8.289,25,"I=0.009 - 0.011","E3bg","Approximate","L38",,,"benzene, 1-[(2-dimethylamino)ethyl]carbamoyl-2,4,5-trimethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4749","Cc1cc(C)c(C(=O)NCCN(C)C)c(C)c1","InChI=1S/C14H22N2O/c1-10-8-11(2)13(12(3)9-10)14(17)15-6-7-16(4)5/h8-9H,6-7H2,1-5H3,(H,15,17)","pKaH1",7.946,25,"I=0.006 - 0.010","E3bg","Approximate","L38",,,"benzene, 1-[(2-dimethylamino)ethyl]carbamoyl-2,4,6-trimethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4750","CN(C)CCc1ccc(O)cc1","InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3","pKaH1",9.78,25,"I=0.1, C=10-4M. ""mixed"" constant","O5","Uncertain","K8",,,"benzene, 1-(2-dimethylamino)ethyl-4-hydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4750","CN(C)CCc1ccc(O)cc1","InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3","pKa1",10.02,25,"C=0.02M, corrected for pk1","E3bg","Uncertain","K8",,,"benzene, 1-(2-dimethylamino)ethyl-4-hydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp4751","CN(C)CC(O)c1ccc(O)c(O)c1","InChI=1S/C10H15NO3/c1-11(2)6-10(14)7-3-4-8(12)9(13)5-7/h3-5,10,12-14H,6H2,1-2H3","pKaH1",9.257,25,,"E",,"H15",,,"benzene, 1-(2-dimethylamino-1-hydroxy)ethyl-3,4-dihydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4752","COc1cc(C(O)CN(C)C)ccc1O","InChI=1S/C11H17NO3/c1-12(2)7-10(14)8-4-5-9(13)11(6-8)15-3/h4-6,10,13-14H,7H2,1-3H3","pKaH1",9.52,25,"I=0.03, C=0.02M, major correction for pk2","E3bg","Uncertain","K8",,,"benzene, 1-(2-dimethylamino-1-hydroxy)ethyl-4-hydroxy-3-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4752","COc1cc(C(O)CN(C)C)ccc1O","InChI=1S/C11H17NO3/c1-12(2)7-10(14)8-4-5-9(13)11(6-8)15-3/h4-6,10,13-14H,7H2,1-3H3","pKa1",9.54,25,"I=0.1, C=10-4M pk1 not allowed for ""mixed"" constant","O5","Uncertain","K8",,,"benzene, 1-(2-dimethylamino-1-hydroxy)ethyl-4-hydroxy-3-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp4753","CN(C)C(C)(C)C#CC#Cc1ccccc1","InChI=1S/C15H17N/c1-15(2,16(3)4)13-9-8-12-14-10-6-5-7-11-14/h5-7,10-11H,1-4H3","pKaH1",7,25,"Extrapolated from results in CH3OH","E3bg","Uncertain","K37",,,"benzene, [(5-dimethylamino-5-methyl)-hexa-1,3-diynyl]-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4754","COc1ccc(C#CC#CC(C)(C)N(C)C)cc1","InChI=1S/C16H19NO/c1-16(2,17(3)4)13-7-6-8-14-9-11-15(18-5)12-10-14/h9-12H,1-5H3","pKaH1",7.17,25,"Extrapolated from results in CH3OH","E3bg","Uncertain","K37",,,"benzene, 1-[(5-dimethylamino-5-methyl)hexa-1,3-diynyl]-4-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4755","Cc1ccc(C#CC#CC(C)(C)N(C)C)cc1","InChI=1S/C16H19N/c1-14-9-11-15(12-10-14)8-6-7-13-16(2,3)17(4)5/h9-12H,1-5H3","pKaH1",7.14,25,"Extrapolated from results in CH3OH","E3bg","Uncertain","K37",,,"benzene, 1-[(5-dimethylamino-5-methyl)hexa-1,3-diynyl]-4-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4756","CN(C)CC#CC#Cc1ccccc1","InChI=1S/C13H13N/c1-14(2)12-8-4-7-11-13-9-5-3-6-10-13/h3,5-6,9-10H,12H2,1-2H3","pKaH1",6.77,25,"Extrapolated from results in CH3OH","E3bg","Uncertain","K37",,,"benzene, (5-dimethylaminopenta-1,3-diynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4757","COc1ccc(C#CC#CCN(C)C)cc1","InChI=1S/C14H15NO/c1-15(2)12-6-4-5-7-13-8-10-14(16-3)11-9-13/h8-11H,12H2,1-3H3","pKaH1",7.07,25,"Extrapolated from results in CH3OH","E3bg","Uncertain","K37",,,"benzene, 1-(5-dimethylaminopenta-1,3-diynyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4758","Cc1ccc(C#CC#CCN(C)C)cc1","InChI=1S/C14H15N/c1-13-8-10-14(11-9-13)7-5-4-6-12-15(2)3/h8-11H,12H2,1-3H3","pKaH1",7.04,25,"Extrapolated from results in CH3OH","E3bg","Uncertain","K37",,,"benzene, 1-(5-dimethylaminopenta-1,3-diynyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4760","CCOC(=O)c1ccc(C(O)CNC(C)C)cc1","InChI=1S/C14H21NO3/c1-4-18-14(17)12-7-5-11(6-8-12)13(16)9-15-10(2)3/h5-8,10,13,15-16H,4,9H2,1-3H3","pKaH1",9.43,25,,"E3bg","Approximate","U14",,,"benzene, 1-ethoxycarbonyl-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4761","CCNCC(O)c1ccc(OC)c(OC)c1","InChI=1S/C12H19NO3/c1-4-13-8-10(14)9-5-6-11(15-2)12(7-9)16-3/h5-7,10,13-14H,4,8H2,1-3H3","pKaH1",9.61,25,,"E3bg","Approximate","V13",,,"benzene, 1-(2-ethylamino-1-hydroxy)ethyl-3,4-dimethoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4762","CCNCC(O)c1cccc(O)c1","InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3","pKaH1",8.983,25,,"E",,"H15",,,"benzene, 1-(2-ethylamino-1-hydroxy)ethyl-3-hydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4762","CCNCC(O)c1cccc(O)c1","InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3","pKa1",10.159,25,,"E",,"H15",,,"benzene, 1-(2-ethylamino-1-hydroxy)ethyl-3-hydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp4763","CC(C)NCC(O)c1ccccc1F","InChI=1S/C11H16FNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3","pKaH1",9.41,25,,"E3bg","Approximate","V10",,,"benzene, 1-fluoro-2-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4764","CC(C)NCC(O)c1cccc(F)c1","InChI=1S/C11H16FNO/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7H2,1-2H3","pKaH1",9.44,25,,"E3bg","Approximate","V10",,,"benzene, 1-fluoro-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4765","CC(C)NCC(O)c1ccc(F)cc1","InChI=1S/C11H16FNO/c1-8(2)13-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,7H2,1-2H3","pKaH1",9.35,25,,"E3bg","Approximate","V10",,,"benzene, 1-fluoro-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4766","N=C(N)Nc1ccccc1","InChI=1S/C7H9N3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H4,8,9,10)","pKaH1",11,,,,,"K24",,,"benzene, guanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4767","N=C(N)Nc1ccc(O)cc1","InChI=1S/C7H9N3O/c8-7(9)10-5-1-3-6(11)4-2-5/h1-4,11H,(H4,8,9,10)","pKaH1",12.2,,,,,"K24",,,"benzene, 1-guanidino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4768","COc1ccc(NC(=N)N)cc1","InChI=1S/C8H11N3O/c1-12-7-4-2-6(3-5-7)11-8(9)10/h2-5H,1H3,(H4,9,10,11)","pKaH1",11.5,,,,,"K24",,,"benzene, 1-guanidino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4769","Cc1ccc(NC(=N)N)cc1","InChI=1S/C8H11N3/c1-6-2-4-7(5-3-6)11-8(9)10/h2-5H,1H3,(H4,9,10,11)","pKaH1",11.4,,,,,"K24",,,"benzene, 1-guanidino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4770","N=C(N)Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C7H8N4O2/c8-7(9)10-5-1-3-6(4-2-5)11(12)13/h1-4H,(H4,8,9,10)","pKaH1",9.28,,,,,"K24",,,"benzene, 1-guanidino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4771","CN(C)CC(O)c1ccc(O)cc1","InChI=1S/C10H15NO2/c1-11(2)7-10(13)8-3-5-9(12)6-4-8/h3-6,10,12-13H,7H2,1-2H3","pKaH1",9.5,25,"I=0.03, C=0.02M, major correction for pk2","E3bg","Uncertain","K8",,,"benzene, 1-hydroxy-4-(2-dimethylamino-1-hydroxy)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4771","CN(C)CC(O)c1ccc(O)cc1","InChI=1S/C10H15NO2/c1-11(2)7-10(13)8-3-5-9(12)6-4-8/h3-6,10,12-13H,7H2,1-2H3","pKa1",9.58,25,"I=0.1, C=10-4M, pk1 not allowed for","O5","Uncertain","K8",,,"benzene, 1-hydroxy-4-(2-dimethylamino-1-hydroxy)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp4772","Oc1ccccc1CNCCNCc1ccccc1O","InChI=1S/C16H20N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,17-20H,9-12H2","pKaH2",6.17,25,"I=0.1(KCl), C=0.001M, fHCl=0.796, concentration constants","E3bg","Approximate","G34",,,"benzene, 1-hydroxy-2-(2-hydroxybenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4772","Oc1ccccc1CNCCNCc1ccccc1O","InChI=1S/C16H20N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,17-20H,9-12H2","pKaH1",8.37,25,"I=0.1(KCl), C=0.001M, fHCl=0.796, concentration constants","E3bg","Approximate","G34",,,"benzene, 1-hydroxy-2-(2-hydroxybenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4772","Oc1ccccc1CNCCNCc1ccccc1O","InChI=1S/C16H20N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,17-20H,9-12H2","pKa1",9.8,25,"I=0.1(KCl), C=0.001M, fHCl=0.796, concentration constants","E3bg","Approximate","G34",,,"benzene, 1-hydroxy-2-(2-hydroxybenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp4772","Oc1ccccc1CNCCNCc1ccccc1O","InChI=1S/C16H20N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,17-20H,9-12H2","pKa2",10.5,25,"I=0.1(KCl), C=0.001M, fHCl=0.796, concentration constants","E3bg","Approximate","G34",,,"benzene, 1-hydroxy-2-(2-hydroxybenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp4773","CC(C)NCC(O)c1cccc(O)c1","InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-4-3-5-10(13)6-9/h3-6,8,11-14H,7H2,1-2H3","pKaH1",9.09,25,,"E3bg","Approximate","V10",,,"benzene, 1-hydroxy-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4773","CC(C)NCC(O)c1cccc(O)c1","InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-4-3-5-10(13)6-9/h3-6,8,11-14H,7H2,1-2H3","pKa1",10.21,25,,"E3bg","Approximate","V10",,,"benzene, 1-hydroxy-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp4774","CC(C)NCC(O)c1ccc(O)cc1","InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3","pKaH1",9.17,25,"I=0","E3bg","Approximate","V10",,,"benzene, 1-hydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4774","CC(C)NCC(O)c1ccc(O)cc1","InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3","pKa1",10.25,25,"I=0","E3bg","Approximate","V10",,,"benzene, 1-hydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp4774","CC(C)NCC(O)c1ccc(O)cc1","InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3","pKaH1",9.031,25,"I=0","E",,"H16",,,"benzene, 1-hydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4774","CC(C)NCC(O)c1ccc(O)cc1","InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3","pKa1",10.176,25,"I=0","E",,"H16",,,"benzene, 1-hydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp4775","CNCC(O)c1ccc(O)cc1","InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3","pKaH1",9.55,25,"I=0.1, C=10-4M; pk2 not allowed for, ""mixed"" constants","O5","Uncertain","K8",,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4775","CNCC(O)c1ccc(O)cc1","InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3","pKa1",9.79,25,"C=0.02M; major correction for pk1","E3bg","Uncertain","K8",,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp4776","CNCC(O)c1ccc(O)cc1OC","InChI=1S/C10H15NO3/c1-11-6-9(13)8-4-3-7(12)5-10(8)14-2/h3-5,9,11-13H,6H2,1-2H3","pKaH1",9.52,25,"I=0.1, C=10-4M; pk2 not allowed for, ""mixed"" constants","O5","Uncertain","K8",,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-2-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4776","CNCC(O)c1ccc(O)cc1OC","InChI=1S/C10H15NO3/c1-11-6-9(13)8-4-3-7(12)5-10(8)14-2/h3-5,9,11-13H,6H2,1-2H3","pKa1",9.74,25,"C=0.02M; corrected for pk1","E3bg","Uncertain","K8",,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-2-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"A","25 (assumed)", +"perrin_supp4777","COc1ccc(C(O)CNC(C)(C)C)cc1OC","InChI=1S/C14H23NO3/c1-14(2,3)15-9-11(16)10-6-7-12(17-4)13(8-10)18-5/h6-8,11,15-16H,9H2,1-5H3","pKaH1",9.28,25,,"E3bg","Approximate","V13",,,"benzene, 1-(1-hydroxy-2-isobutylamino)ethyl-3,4-dimethoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4778","CCNCC(O)c1ccccc1","InChI=1S/C10H15NO/c1-2-11-8-10(12)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3","pKaH1",9.5,25,,"E3bg","Approximate","V13",,,"benzene, (1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4779","COc1ccc(C(O)CNC(C)C)cc1OC","InChI=1S/C13H21NO3/c1-9(2)14-8-11(15)10-5-6-12(16-3)13(7-10)17-4/h5-7,9,11,14-15H,8H2,1-4H3","pKaH1",9.58,25,,"E3bg","Approximate","V13",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3,4-dimethoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4780","Cc1ccc(C(O)CNC(C)C)cc1C","InChI=1S/C13H21NO/c1-9(2)14-8-13(15)12-6-5-10(3)11(4)7-12/h5-7,9,13-15H,8H2,1-4H3","pKaH1",9.38,25,,"E3bg","Approximate","V14",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3,4-dimethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4781","CC(C)NCC(O)c1ccccc1I","InChI=1S/C11H16INO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3","pKaH1",9.32,25,,"E3bg","Approximate","V10",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-2-iodo-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4782","CC(C)NCC(O)c1cccc(I)c1","InChI=1S/C11H16INO/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7H2,1-2H3","pKaH1",9.36,25,,"E3bg","Approximate","V10",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3-iodo-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4783","CC(C)NCC(O)c1ccc(I)cc1","InChI=1S/C11H16INO/c1-8(2)13-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,7H2,1-2H3","pKaH1",9.21,25,,"E3bg","Approximate","V10",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-iodo-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4784","COc1ccccc1C(O)CNC(C)C","InChI=1S/C12H19NO2/c1-9(2)13-8-11(14)10-6-4-5-7-12(10)15-3/h4-7,9,11,13-14H,8H2,1-3H3","pKaH1",9.69,25,,"E3bg","Approximate","V10",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-2-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4785","COc1cccc(C(O)CNC(C)C)c1","InChI=1S/C12H19NO2/c1-9(2)13-8-12(14)10-5-4-6-11(7-10)15-3/h4-7,9,12-14H,8H2,1-3H3","pKaH1",9.54,25,,"E3bg","Approximate","V14",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4786","COc1ccc(C(O)CNC(C)C)cc1","InChI=1S/C12H19NO2/c1-9(2)13-8-12(14)10-4-6-11(15-3)7-5-10/h4-7,9,12-14H,8H2,1-3H3","pKaH1",9.26,25,,"E3bg","Approximate","V14",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4787","Cc1ccccc1C(O)CNC(C)C","InChI=1S/C12H19NO/c1-9(2)13-8-12(14)11-7-5-4-6-10(11)3/h4-7,9,12-14H,8H2,1-3H3","pKaH1",9.01,25,,"E3bg","Approximate","V10",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-2-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4788","Cc1cccc(C(O)CNC(C)C)c1","InChI=1S/C12H19NO/c1-9(2)13-8-12(14)11-6-4-5-10(3)7-11/h4-7,9,12-14H,8H2,1-3H3","pKaH1",9.45,25,,"E3bg","Approximate","V14",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4789","Cc1ccc(C(O)CNC(C)C)cc1","InChI=1S/C12H19NO/c1-9(2)13-8-12(14)11-6-4-10(3)5-7-11/h4-7,9,12-14H,8H2,1-3H3","pKaH1",9.35,25,,"E3bg","Approximate","V14",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4790","CC(C)NCC(O)c1ccc(S(C)(=O)=O)cc1","InChI=1S/C12H19NO3S/c1-9(2)13-8-12(14)10-4-6-11(7-5-10)17(3,15)16/h4-7,9,12-14H,8H2,1-3H3","pKaH1",9.25,25,,"E3bg","Approximate","V14",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-methylsulphonyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4791","CSc1ccccc1C(O)CNC(C)C","InChI=1S/C12H19NOS/c1-9(2)13-8-11(14)10-6-4-5-7-12(10)15-3/h4-7,9,11,13-14H,8H2,1-3H3","pKaH1",9.41,25,,"E3bg","Approximate","V10",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-2-methylthio-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4792","CSc1cccc(C(O)CNC(C)C)c1","InChI=1S/C12H19NOS/c1-9(2)13-8-12(14)10-5-4-6-11(7-10)15-3/h4-7,9,12-14H,8H2,1-3H3","pKaH1",9.42,25,,"E3bg","Approximate","V14",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3-methylthio-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4793","CSc1ccc(C(O)CNC(C)C)cc1","InChI=1S/C12H19NOS/c1-9(2)13-8-12(14)10-4-6-11(15-3)7-5-10/h4-7,9,12-14H,8H2,1-3H3","pKaH1",9.06,25,,"E3bg","Approximate","V14",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-methylthio-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4794","CC(C)NCC(O)c1ccccc1[N+](=O)[O-]","InChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-5-3-4-6-10(9)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3","pKaH1",9.35,25,,"E3bg","Approximate","V10",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-2-nitro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4795","CC(C)NCC(O)c1cccc([N+](=O)[O-])c1","InChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-4-3-5-10(6-9)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3","pKaH1",9.21,25,,"E3bg","Approximate","V14",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3-nitro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4796","CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3","pKaH1",9.27,25,,"E3bg","Approximate","V14",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-nitro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4797","CC(C)NCC(O)c1cccc(-c2ccccc2)c1","InChI=1S/C17H21NO/c1-13(2)18-12-17(19)16-10-6-9-15(11-16)14-7-4-3-5-8-14/h3-11,13,17-19H,12H2,1-2H3","pKaH1",9.49,25,,"E3bg","Approximate","V14",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3-phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4798","CC(C)NCC(O)c1ccccc1-c1ccccc1","InChI=1S/C17H21NO/c1-13(2)18-12-17(19)16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11,13,17-19H,12H2,1-2H3","pKaH1",9.2,25,,"E3bg","Approximate","V14",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4799","CC(C)NCC(O)c1ccc(S(N)(=O)=O)cc1","InChI=1S/C11H18N2O3S/c1-8(2)13-7-11(14)9-3-5-10(6-4-9)17(12,15)16/h3-6,8,11,13-14H,7H2,1-2H3,(H2,12,15,16)","pKaH1",9.26,25,,"E3bg","Approximate","V14",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4799","CC(C)NCC(O)c1ccc(S(N)(=O)=O)cc1","InChI=1S/C11H18N2O3S/c1-8(2)13-7-11(14)9-3-5-10(6-4-9)17(12,15)16/h3-6,8,11,13-14H,7H2,1-2H3,(H2,12,15,16)","pKa1",10.38,25,,"E3bg","Approximate","V14",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-sulphamoyl-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp4800","CC(C)NCC(O)c1ccccc1C(F)(F)F","InChI=1S/C12H16F3NO/c1-8(2)16-7-11(17)9-5-3-4-6-10(9)12(13,14)15/h3-6,8,11,16-17H,7H2,1-2H3","pKaH1",9.31,25,,"E3bg","Approximate","V10",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-2-trifluoromethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4801","CC(C)NCC(O)c1cccc(C(F)(F)F)c1","InChI=1S/C12H16F3NO/c1-8(2)16-7-11(17)9-4-3-5-10(6-9)12(13,14)15/h3-6,8,11,16-17H,7H2,1-2H3","pKaH1",9.3,25,,"E3bg","Approximate","V14",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3-trifluoromethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4802","CC(C)NCC(O)c1ccc(C(F)(F)F)cc1","InChI=1S/C12H16F3NO/c1-8(2)16-7-11(17)9-3-5-10(6-4-9)12(13,14)15/h3-6,8,11,16-17H,7H2,1-2H3","pKaH1",9.34,25,,"E3bg","Approximate","V14",,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-trifluoromethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4803","CNCC(O)c1ccccc1","InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3","pKaH1",9.44,25,,"E3bg","Approximate","V13",,,"benzene, (1-hydroxy-2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4803","CNCC(O)c1ccccc1","InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3","pKaH1",9.37,,,,,"S38",,,"benzene, (1-hydroxy-2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4804","CNCCc1ccc(O)cc1","InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3","pKaH1",9.76,25,"I=0.1, C=10-4M, mixed constant","O5","Uncertain","K8",,,"benzene, 1-hydroxy-4-(2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4804","CNCCc1ccc(O)cc1","InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3","pKa1",10.71,25,"I=0.03, C=0.02M, corrected for pk1","E3bg","Uncertain","K8",,,"benzene, 1-hydroxy-4-(2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp4805","CNCC(O)c1ccc(OC)c(OC)c1","InChI=1S/C11H17NO3/c1-12-7-9(13)8-4-5-10(14-2)11(6-8)15-3/h4-6,9,12-13H,7H2,1-3H3","pKaH1",9.51,25,,"E3bg","Approximate","V13",,,"benzene, 1-(1-hydroxy-2-methylamino)ethyl-3,4-dimethoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4806","CN[C@@H](C)[C@H](O)c1ccccc1","InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1","pKaH1",9.565,25,"C=2.5x10, to 2x10-2 M-3","E3bg","Approximate","R2",," Other measurements: A38","benzene, 1-hydroxy-2-methylamino)propyl- (-((-) ephedrine)-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4806","CN[C@@H](C)[C@H](O)c1ccccc1","InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1","pKaH1",9.38,25,"I=0.002 to 0.010; titration of hydrochloride","Calorimet.","Uncertain","R2",," Other measurements: A38","benzene, 1-hydroxy-2-methylamino)propyl- (-((-) ephedrine)-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4808","CC(C)NC(=N)Cc1ccccc1","InChI=1S/C11H16N2/c1-9(2)13-11(12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,12,13)","pKaH1",12.07,25,,"E3bg","Approximate","V11",,,"benzene, (N-isopropyl)amidinomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4809","CC(CNCCNCC(C)Cc1ccccc1)Cc1ccccc1","InChI=1S/C22H32N2/c1-19(15-21-9-5-3-6-10-21)17-23-13-14-24-18-20(2)16-22-11-7-4-8-12-22/h3-12,19-20,23-24H,13-18H2,1-2H3","pKaH1",9.4,20,"C=7x10-4 to 0.004M","E3bg","Uncertain","G3",,,"benzene, (isopropylphenyl) aminoethylaminoethylaminoisopropyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4809","CC(CNCCNCC(C)Cc1ccccc1)Cc1ccccc1","InChI=1S/C22H32N2/c1-19(15-21-9-5-3-6-10-21)17-23-13-14-24-18-20(2)16-22-11-7-4-8-12-22/h3-12,19-20,23-24H,13-18H2,1-2H3","pKaH2",8.18,20,"C=7x10-4 to 0.004M","E3bg","Uncertain","G3",,,"benzene, (isopropylphenyl) aminoethylaminoethylaminoisopropyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4809","CC(CNCCNCC(C)Cc1ccccc1)Cc1ccccc1","InChI=1S/C22H32N2/c1-19(15-21-9-5-3-6-10-21)17-23-13-14-24-18-20(2)16-22-11-7-4-8-12-22/h3-12,19-20,23-24H,13-18H2,1-2H3","pKaH3",3.25,20,"C=7x10-4 to 0.004M","E3bg","Uncertain","G3",,,"benzene, (isopropylphenyl) aminoethylaminoethylaminoisopropyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4810","CNC(C)Cc1ccccc1","InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3","pKb",3.8,,"no details",,,"K21",,,"benzene, (2-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"B",, +"perrin_supp4810","CNC(C)Cc1ccccc1","InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3","pKb",3.89,,"no details",,"Uncertain","T14",,,"benzene, (2-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"B",, +"perrin_supp4811","CNCCCc1ccccc1","InChI=1S/C10H15N/c1-11-9-5-8-10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3","pKb",3.57,,"no details",,"Uncertain","T14",,,"benzene, (3-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"B",, +"perrin_supp4812","CNC(C)(C)Cc1ccccc1","InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3","pKb",3.62,"not_stated",,"E3dg","Uncertain","C10",,,"benzene, (2-methyl-2-methylamino)propyl-","['manual_no_smiles']",1,,"perrin_supp",,"B",, +"perrin_supp4813","CCCNC(=N)Cc1ccccc1","InChI=1S/C11H16N2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,12,13)","pKaH1",11.97,25,,"E3bg","Approximate","V11",,,"benzene, (N-propyl)amidinomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4814","Nc1ccc2c(c1)Cc1c-2ccc2ccccc12","InChI=1S/C17H13N/c18-13-6-8-15-12(9-13)10-17-14-4-2-1-3-11(14)5-7-16(15)17/h1-9H,10,18H2","pKaH1",4.67,25,"I=0.01, acetate buffers","O5","Approximate","D6",,,"3,4-Benzofluorene, 6-amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4816","NCc1ccccc1","InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2","pKaH1",9.38,25,"against thymol blue (pk=9.186)","O2, R4","Approximate","B53",,,"Benzylamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4816","NCc1ccccc1","InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2","pKaH1",9.34,25,"against thymol blue (pk=9.186)","E3d",,"L27",,,"Benzylamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4816","NCc1ccccc1","InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2","pKaH1",9.38,25,"against thymol blue (pk=9.186)","O",,"L27",,,"Benzylamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4816","NCc1ccccc1","InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2","pKaH1",9.6,25,"I=0.2(NaCl), ""mixed"" constant","E3bg","Approximate","R22a",,,"Benzylamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4817","NCCc1ccccc1CN","InChI=1S/C9H14N2/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-7,10-11H2","pKaH1",9.81,"not_stated",,"E3bg","Uncertain","B65",,,"benzylamine, 2-(2-amino)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4817","NCCc1ccccc1CN","InChI=1S/C9H14N2/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-7,10-11H2","pKaH2",8.24,"not_stated",,"E3bg","Uncertain","B65",,,"benzylamine, 2-(2-amino)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4818","NCC(N)c1ccccc1","InChI=1S/C8H12N2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6,9-10H2","pKaH1",8.55,25,"I=0.040 to 0.35","E3bg","Approximate","P44",,,"benzylamine, α-(aminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4818","NCC(N)c1ccccc1","InChI=1S/C8H12N2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6,9-10H2","pKaH2",5.757,25,"I=0.040 to 0.35","E3bg","Approximate","P44",,,"benzylamine, α-(aminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4819","NCc1ccccc1CN","InChI=1S/C8H12N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6,9-10H2","pKaH1",9.87,"not_stated",,"E3bg","Uncertain","B65",,,"benzylamine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4819","NCc1ccccc1CN","InChI=1S/C8H12N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6,9-10H2","pKaH2",7.35,"not_stated",,"E3bg","Uncertain","B65",,,"benzylamine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4820","c1ccc(CNCc2ccccc2)cc1","InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2","pKaH1",8.52,25,,"E3b","Approximate","C16",,,"benzylamine, N-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4821","CN1CCOC(CCN(Cc2ccccc2)Cc2ccccc2)C1","InChI=1S/C21H28N2O/c1-22-14-15-24-21(18-22)12-13-23(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-11,21H,12-18H2,1H3","pKaH1",3.83,25,,"E",,"S37",,,"benzylamine, N-benzyl-N-[2-(N-methyl)piperidinium]ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4822","O=C(O)CN(CC(=O)O)Cc1ccccc1","InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)","pKaH1",1.49,30,"I=0.1(KCl), C=0.005M, “mixed” constants, assumes pk1 and pk2 differ by.6","E3bg","Uncertain","S34",,,"benzylamine, N,N-bis(carboxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4822","O=C(O)CN(CC(=O)O)Cc1ccccc1","InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)","pKa1",2.09,30,"I=0.1(KCl), C=0.005M, “mixed” constants, assumes pk1 and pk2 differ by.6","E3bg","Uncertain","S34",,,"benzylamine, N,N-bis(carboxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp4822","O=C(O)CN(CC(=O)O)Cc1ccccc1","InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)","pKa2",8.96,30,"I=0.1(KCl), C=0.005M, “mixed” constants","E3bg","Approximate","S34",,,"benzylamine, N,N-bis(carboxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp4823","ClCCN(CCCl)Cc1ccccc1","InChI=1S/C11H15Cl2N/c12-6-8-14(9-7-13)10-11-4-2-1-3-5-11/h1-5H,6-10H2","pKaH1",4.15,,,,,"R5",,,"benzylamine, N,N-bis(2-chloroethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4824","CCOc1ccc(CN(CCCl)CCCl)cc1","InChI=1S/C13H19Cl2NO/c1-2-17-13-5-3-12(4-6-13)11-16(9-7-14)10-8-15/h3-6H,2,7-11H2,1H3","pKaH1",4.3,,,,,"R5",,,"benzylamine, N,N-bis(2-chloroethyl)-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4825","Fc1ccccc1CN(CCCl)CCCl","InChI=1S/C11H14Cl2FN/c12-5-7-15(8-6-13)9-10-3-1-2-4-11(10)14/h1-4H,5-9H2","pKaH1",3.5,,,,,"R4",,,"benzylamine, N,N-bis(2-chloroethyl)-2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4826","Fc1cccc(CN(CCCl)CCCl)c1","InChI=1S/C11H14Cl2FN/c12-4-6-15(7-5-13)9-10-2-1-3-11(14)8-10/h1-3,8H,4-7,9H2","pKaH1",3.35,,,,,"R4",,,"benzylamine, N,N-bis(2-chloroethyl)-3-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4827","Fc1ccc(CN(CCCl)CCCl)cc1","InChI=1S/C11H14Cl2FN/c12-5-7-15(8-6-13)9-10-1-3-11(14)4-2-10/h1-4H,5-9H2","pKaH1",3.85,,,,,"R4",,,"benzylamine, N,N-bis(2-chloroethyl)-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4828","Cc1ccccc1CN(CCCl)CCCl","InChI=1S/C12H17Cl2N/c1-11-4-2-3-5-12(11)10-15(8-6-13)9-7-14/h2-5H,6-10H2,1H3","pKaH1",3.5,,,,,"R4",,,"benzylamine, N,N-bis(2-chloroethyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4829","Cc1cccc(CN(CCCl)CCCl)c1","InChI=1S/C12H17Cl2N/c1-11-3-2-4-12(9-11)10-15(7-5-13)8-6-14/h2-4,9H,5-8,10H2,1H3","pKaH1",3.8,,,,,"R4",,,"benzylamine, N,N-bis(2-chloroethyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4830","Cc1ccc(CN(CCCl)CCCl)cc1","InChI=1S/C12H17Cl2N/c1-11-2-4-12(5-3-11)10-15(8-6-13)9-7-14/h2-5H,6-10H2,1H3","pKaH1",4.25,,,,,"R4",,,"benzylamine, N,N-bis(2-chloroethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4831","Cc1cc(C)c(CN(CCCl)CCCl)cc1C","InChI=1S/C14H21Cl2N/c1-11-8-13(3)14(9-12(11)2)10-17(6-4-15)7-5-16/h8-9H,4-7,10H2,1-3H3","pKaH1",3.75,,,,,"R5",,,"benzylamine, N,N-bis(2-chloroethyl)-2,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4832","Cc1cc(C)c(CN(CCCl)CCCl)c(C)c1","InChI=1S/C14H21Cl2N/c1-11-8-12(2)14(13(3)9-11)10-17(6-4-15)7-5-16/h8-9H,4-7,10H2,1-3H3","pKaH1",3.4,,,,,"R5",,,"benzylamine, N,N-bis(2-chloroethyl)-2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4833","OCCN(CCO)Cc1ccccc1","InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2","pKaH1",7.81,15,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4833","OCCN(CCO)Cc1ccccc1","InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2","pKaH1",7.78,20,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4833","OCCN(CCO)Cc1ccccc1","InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2","pKaH1",7.68,25,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4833","OCCN(CCO)Cc1ccccc1","InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2","pKaH1",7.43,35,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4833","OCCN(CCO)Cc1ccccc1","InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2","pKaH1",7.3,45,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4833","OCCN(CCO)Cc1ccccc1","InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2","pKaH1",7.11,55,"I=0-0.1, extrapolated to I=0","E3dg","Approximate","C15","Thermodynamic quantities are derived from the results",,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4833","OCCN(CCO)Cc1ccccc1","InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2","pKaH1",7.2,,"I=0-0.1, extrapolated to I=0",,,"R5",,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4834","Cc1ccccc1CN(CCO)CCO","InChI=1S/C12H19NO2/c1-11-4-2-3-5-12(11)10-13(6-8-14)7-9-15/h2-5,14-15H,6-10H2,1H3","pKaH1",7.1,,,,,"R4",,,"benzylamine, N,N-bis(2-hydroxyethyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4835","Cc1cccc(CN(CCO)CCO)c1","InChI=1S/C12H19NO2/c1-11-3-2-4-12(9-11)10-13(5-7-14)6-8-15/h2-4,9,14-15H,5-8,10H2,1H3","pKaH1",7,,,,,"R4",,,"benzylamine, N,N-bis(2-hydroxyethyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4836","Cc1ccc(CN(CCO)CCO)cc1","InChI=1S/C12H19NO2/c1-11-2-4-12(5-3-11)10-13(6-8-14)7-9-15/h2-5,14-15H,6-10H2,1H3","pKaH1",7.2,,,,,"R4",,,"benzylamine, N,N-bis(2-hydroxyethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4837","Cc1cc(C)c(CN(CCO)CCO)c(C)c1","InChI=1S/C14H23NO2/c1-11-8-12(2)14(13(3)9-11)10-15(4-6-16)5-7-17/h8-9,16-17H,4-7,10H2,1-3H3","pKaH1",7.45,,,,,"R5",,,"benzylamine, N,N-bis(2-hydroxyethyl)-2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4838","CC(O)CN(Cc1ccccc1)CC(C)O","InChI=1S/C13H21NO2/c1-11(15)8-14(9-12(2)16)10-13-6-4-3-5-7-13/h3-7,11-12,15-16H,8-10H2,1-2H3","pKaH1",7.5,25,"I=0.06","E3bg","Uncertain","P18",,,"benzylamine, N,N-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4838","CC(O)CN(Cc1ccccc1)CC(C)O","InChI=1S/C13H21NO2/c1-11(15)8-14(9-12(2)16)10-13-6-4-3-5-7-13/h3-7,11-12,15-16H,8-10H2,1-2H3","pKaH1",7.2,39,"I=0.06","E3bg","Uncertain","P18",,,"benzylamine, N,N-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4838","CC(O)CN(Cc1ccccc1)CC(C)O","InChI=1S/C13H21NO2/c1-11(15)8-14(9-12(2)16)10-13-6-4-3-5-7-13/h3-7,11-12,15-16H,8-10H2,1-2H3","pKaH1",6.9,58,"I=0.06","E3bg","Uncertain","P18",,,"benzylamine, N,N-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4839","NCc1cccc(Br)c1","InChI=1S/C7H8BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2","pKaH1",8.98,25,,"O2","Approximate","B53",,,"benzylamine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4840","NCc1ccc(Br)cc1","InChI=1S/C7H8BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2","pKaH1",9.13,25,,"O2","Approximate","B53",,,"benzylamine, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4841","O=[N+]([O-])c1ccc(NCc2cccc(Br)c2)c([N+](=O)[O-])c1","InChI=1S/C13H10BrN3O4/c14-10-3-1-2-9(6-10)8-15-12-5-4-11(16(18)19)7-13(12)17(20)21/h1-7,15H,8H2","pKaH1",-5.49,25,"In aq. H2SO4 solutions","O6","Uncertain","F8",,,"benzylamine, 3-bromo-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4842","O=[N+]([O-])c1ccc(NCc2ccc(Br)cc2)c([N+](=O)[O-])c1","InChI=1S/C13H10BrN3O4/c14-10-3-1-9(2-4-10)8-15-12-6-5-11(16(18)19)7-13(12)17(20)21/h1-7,15H,8H2","pKaH1",-5.28,25,"In aq. H2SO4 solutions","O6","Uncertain","F8",,,"benzylamine, 4-bromo-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4843","CC(C)(C)NCc1ccccc1","InChI=1S/C11H17N/c1-11(2,3)12-9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3","pKaH1",10.19,25,"I=0.2(NaCl), ""mixed"" constant","E3bg","Approximate","R22a",,,"benzylamine, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4844","NCc1cccc(Cl)c1","InChI=1S/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2","pKaH1",9.01,25,,"O2","Approximate","B53",,,"benzylamine, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4844","NCc1cccc(Cl)c1","InChI=1S/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2","pKaH1",8.99,25,,"E3d",,"L27",,,"benzylamine, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4844","NCc1cccc(Cl)c1","InChI=1S/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2","pKaH1",9,25,,"O",,"L27",,,"benzylamine, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4845","NCc1ccc(Cl)cc1","InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2","pKaH1",9.18,25,,"E3d",,"L27",,,"benzylamine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4845","NCc1ccc(Cl)cc1","InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2","pKaH1",9.2,25,,"O",,"L27",,,"benzylamine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4845","NCc1ccc(Cl)cc1","InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2","pKaH1",9.14,25,,"O2","Approximate","B53",,,"benzylamine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4846","ClCCN(CCCl)Cc1ccc(Cl)cc1","InChI=1S/C11H14Cl3N/c12-5-7-15(8-6-13)9-10-1-3-11(14)4-2-10/h1-4H,5-9H2","pKaH1",3.48,,,,,"R5",,,"benzylamine, 4-chloro-N,N-bis(2-chloroethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4847","OCCN(CCO)Cc1ccc(Cl)cc1","InChI=1S/C11H16ClNO2/c12-11-3-1-10(2-4-11)9-13(5-7-14)6-8-15/h1-4,14-15H,5-9H2","pKaH1",6.75,,,,,"R5",,,"benzylamine, 4-chloro-N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4848","CN(C)Cc1cccc(Cl)c1","InChI=1S/C9H12ClN/c1-11(2)7-8-4-3-5-9(10)6-8/h3-6H,7H2,1-2H3","pKaH1",8.67,25,"I=0.2(NaCl), ""mixed"" constant","E3bg","Approximate","R22a",,,"benzylamine, 3-chloro-N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4849","CN(C)Cc1ccc(Cl)cc1","InChI=1S/C9H12ClN/c1-11(2)7-8-3-5-9(10)6-4-8/h3-6H,7H2,1-2H3","pKaH1",8.83,25,"I=0.2(NaCl), ""mixed"" constant","E3bg","Approximate","R22a",,,"benzylamine, 4-chloro-N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4850","O=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1","InChI=1S/C13H10ClN3O4/c14-10-3-1-9(2-4-10)8-15-12-6-5-11(16(18)19)7-13(12)17(20)21/h1-7,15H,8H2","pKaH1",-5.29,25,"In sulphuric acid solutions","O6","Uncertain","F8",,,"benzylamine, 4-chloro-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"sulphuric acid" +"perrin_supp4851","N#CC(N)c1ccccc1","InChI=1S/C8H8N2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,10H2","pKaH1",4.4,20,"C=0.1M","E3bg","Approximate","G18",,,"benzylamine, α-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4852","N#Cc1ccc(CN)cc1","InChI=1S/C8H8N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5,9H2","pKaH1",8.52,25,,"O2","Uncertain","B53",,,"benzylamine, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4853","N#Cc1cccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1","InChI=1S/C14H10N4O4/c15-8-10-2-1-3-11(6-10)9-16-13-5-4-12(17(19)20)7-14(13)18(21)22/h1-7,16H,9H2","pKaH1",-5.96,25,"In aq. H2SO4 solutions","O6","Uncertain","F8",,,"benzylamine, 3-cyano-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4854","N#Cc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1","InChI=1S/C14H10N4O4/c15-8-10-1-3-11(4-2-10)9-16-13-6-5-12(17(19)20)7-14(13)18(21)22/h1-7,16H,9H2","pKaH1",-6.1,25,"In aq. H2SO4 solutions","O6","Uncertain","F8",,,"benzylamine, 4-cyano-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4855","N#CCC(N)c1ccccc1","InChI=1S/C9H10N2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9H,6,11H2","pKaH1",6.7,20,,"E3bg","Approximate","G18",,,"benzylamine, α-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4856","CN1CCOC(CCN(Cc2ccccc2)CC2CCCCC2)C1","InChI=1S/C21H34N2O/c1-22-14-15-24-21(18-22)12-13-23(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2,4-5,8-9,20-21H,3,6-7,10-18H2,1H3","pKaH1",4.85,25,,"E",,"S37",,,"benzylamine, N-cyclohexylmethyl-N-[2-(N-methyl)piperidinium]ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4857","CN1CCOC(CCN(Cc2ccccc2)C2CCCCC2)C1","InChI=1S/C20H32N2O/c1-21-14-15-23-20(17-21)12-13-22(19-10-6-3-7-11-19)16-18-8-4-2-5-9-18/h2,4-5,8-9,19-20H,3,6-7,10-17H2,1H3","pKaH1",5.38,25,,"E",,"S37",,,"benzylamine, N-cyclohexyl-N-[2-(N-methyl)piperidinium]ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4858","CN(C)Cc1ccccc1","InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3","pKaH1",9.03,25,"I=0.2(NaCl), ""mixed"" constant","E3bg","Approximate","R22a",,,"benzylamine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4859","CN(C)Cc1cccc([N+](=O)[O-])c1","InChI=1S/C9H12N2O2/c1-10(2)7-8-4-3-5-9(6-8)11(12)13/h3-6H,7H2,1-2H3","pKaH1",8.2,25,"I=0.2(NaCl), ""mixed"" constant","E3bg","Approximate","R22a",,,"benzylamine, N,N-dimethyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4860","CN(C)Cc1ccc([N+](=O)[O-])cc1","InChI=1S/C9H12N2O2/c1-10(2)7-8-3-5-9(6-4-8)11(12)13/h3-6H,7H2,1-2H3","pKaH1",8.14,25,"I=0.2(NaCl) ""mixed"" constant","E3bg","Approximate","R22a",,,"benzylamine, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4861","O=[N+]([O-])c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1","InChI=1S/C13H11N3O4/c17-15(18)11-6-7-12(13(8-11)16(19)20)14-9-10-4-2-1-3-5-10/h1-8,14H,9H2","pKaH1",-4.9,25,"In aq. H2SO4 solutions","O6","Uncertain","F8",,,"benzylamine, N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4862","O=[N+]([O-])c1ccc(NCc2cccc(F)c2)c([N+](=O)[O-])c1","InChI=1S/C13H10FN3O4/c14-10-3-1-2-9(6-10)8-15-12-5-4-11(16(18)19)7-13(12)17(20)21/h1-7,15H,8H2","pKaH1",-5.46,25,"In aq. H2SO4 solutions","O6","Uncertain","F8",,,"benzylamine, N-(2,4-dinitrophenyl)-3-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4863","O=[N+]([O-])c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1","InChI=1S/C13H10FN3O4/c14-10-3-1-9(2-4-10)8-15-12-6-5-11(16(18)19)7-13(12)17(20)21/h1-7,15H,8H2","pKaH1",-4.99,25,"In aq. H2SO4 solutions","O6","Uncertain","F8",,,"benzylamine, N-(2,4-dinitrophenyl)-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4864","COc1cccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1","InChI=1S/C14H13N3O5/c1-22-12-4-2-3-10(7-12)9-15-13-6-5-11(16(18)19)8-14(13)17(20)21/h2-8,15H,9H2,1H3","pKaH1",-5.07,25,"In aq. H2SO4 solutions","O6","Uncertain","F8",,,"benzylamine, N-(2,4-dinitrophenyl)-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4865","COc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1","InChI=1S/C14H13N3O5/c1-22-12-5-2-10(3-6-12)9-15-13-7-4-11(16(18)19)8-14(13)17(20)21/h2-8,15H,9H2,1H3","pKaH1",-4.51,25,"In aq. H2SO4 solutions","O6","Uncertain","F8",,,"benzylamine, N-(2,4-dinitrophenyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4866","Cc1cccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1","InChI=1S/C14H13N3O4/c1-10-3-2-4-11(7-10)9-15-13-6-5-12(16(18)19)8-14(13)17(20)21/h2-8,15H,9H2,1H3","pKaH1",-4.68,25,"In aq. H2SO4 solutions","O6","Uncertain","F8",,,"benzylamine, N-(2,4-dinitrophenyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4867","Cc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1","InChI=1S/C14H13N3O4/c1-10-2-4-11(5-3-10)9-15-13-7-6-12(16(18)19)8-14(13)17(20)21/h2-8,15H,9H2,1H3","pKaH1",-4.7,25,"In aq. H2SO4 solutions","O6","Uncertain","F8",,,"benzylamine, N-(2,4-dinitrophenyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4868","O=[N+]([O-])c1cccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1","InChI=1S/C13H10N4O6/c18-15(19)10-3-1-2-9(6-10)8-14-12-5-4-11(16(20)21)7-13(12)17(22)23/h1-7,14H,8H2","pKaH1",-6.05,25,"In aq. H2SO4 solutions","O6","Uncertain","F8",,,"benzylamine, N-(2,4-dinitrophenyl)-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4869","O=[N+]([O-])c1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1","InChI=1S/C13H10N4O6/c18-15(19)10-3-1-9(2-4-10)8-14-12-6-5-11(16(20)21)7-13(12)17(22)23/h1-7,14H,8H2","pKaH1",-6.23,25,"In aq. H2SO4 solutions","O6","Uncertain","F8",,,"benzylamine, N-(2,4-dinitrophenyl)-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4870","CCOc1ccc(CN(CCO)CCO)cc1","InChI=1S/C13H21NO3/c1-2-17-13-5-3-12(4-6-13)11-14(7-9-15)8-10-16/h3-6,15-16H,2,7-11H2,1H3","pKaH1",7.6,,,,,"R5",,,"benzylamine, 4-ethoxy-N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4871","NCc1cccc(F)c1","InChI=1S/C7H8FN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2","pKaH1",9.04,25,,"O2","Approximate","B53",,,"benzylamine, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4872","NCc1ccc(F)cc1","InChI=1S/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2","pKaH1",9.3,25,,"O2","Approximate","B53",,,"benzylamine, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4873","OCCN(CCO)Cc1ccccc1F","InChI=1S/C11H16FNO2/c12-11-4-2-1-3-10(11)9-13(5-7-14)6-8-15/h1-4,14-15H,5-9H2","pKaH1",6.55,,,,,"R4",,,"benzylamine, 2-fluoro-N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4874","OCCN(CCO)Cc1cccc(F)c1","InChI=1S/C11H16FNO2/c12-11-3-1-2-10(8-11)9-13(4-6-14)5-7-15/h1-3,8,14-15H,4-7,9H2","pKaH1",6.5,,,,,"R4",,,"benzylamine, 3-fluoro-N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4875","OCCN(CCO)Cc1ccc(F)cc1","InChI=1S/C11H16FNO2/c12-11-3-1-10(2-4-11)9-13(5-7-14)6-8-15/h1-4,14-15H,5-9H2","pKaH1",6.8,,,,,"R4",,,"benzylamine, 4-fluoro-N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4876","CN(C)Cc1ccc(F)cc1","InChI=1S/C9H12FN/c1-11(2)7-8-3-5-9(10)6-4-8/h3-6H,7H2,1-2H3","pKaH1",8.94,25,"I=0.2(NaCl), ""mixed"" constant","E3bg","Approximate","R22a",,,"benzylamine, 4-fluoro-N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4877","N=C(NO)C(N)c1ccccc1","InChI=1S/C8H11N3O/c9-7(8(10)11-12)6-4-2-1-3-5-6/h1-5,7,12H,9H2,(H2,10,11)","pKaH1",7.15,20,,"E3bg","Approximate","G18",,,"benzylamine, α-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4877","N=C(NO)C(N)c1ccccc1","InChI=1S/C8H11N3O/c9-7(8(10)11-12)6-4-2-1-3-5-6/h1-5,7,12H,9H2,(H2,10,11)","pKaH2",2.3,20,,"E3bg","Approximate","G18",,,"benzylamine, α-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4878","N=C(CC(N)c1ccccc1)NO","InChI=1S/C9H13N3O/c10-8(6-9(11)12-13)7-4-2-1-3-5-7/h1-5,8,13H,6,10H2,(H2,11,12)","pKaH1",8,20,"C=0.1M","E3bg","Approximate","G18",,,"benzylamine, α-[(N-hydroxy)amidino]methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4878","N=C(CC(N)c1ccccc1)NO","InChI=1S/C9H13N3O/c10-8(6-9(11)12-13)7-4-2-1-3-5-7/h1-5,8,13H,6,10H2,(H2,11,12)","pKaH2",3.75,20,"C=0.1M","E3bg","Approximate","G18",,,"benzylamine, α-[(N-hydroxy)amidino]methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4879","CC(C)NCc1ccccc1","InChI=1S/C10H15N/c1-9(2)11-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3","pKaH1",9.69,25,"I=0.2(NaCl) ""mixed"" constant","E3bg","Approximate","R22a",,,"benzylamine, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4880","COc1cccc(CN)c1","InChI=1S/C8H11NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3","pKaH1",9.29,25,,"O2","Approximate","B53",,,"benzylamine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4881","COc1ccc(CN)cc1","InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3","pKaH1",9.51,25,,"O2","Approximate","B53",,,"benzylamine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4881","COc1ccc(CN)cc1","InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3","pKaH1",9.56,25,,"E3d",,"L27",,,"benzylamine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4881","COc1ccc(CN)cc1","InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3","pKaH1",9.5,25,,"O",,"L27",,,"benzylamine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4882","COc1cccc(CN(C)C)c1","InChI=1S/C10H15NO/c1-11(2)8-9-5-4-6-10(7-9)12-3/h4-7H,8H2,1-3H3","pKaH1",9.04,25,"I=0.2(NaCl), ""mixed"" constant","E3bg","Approximate","R22a",,,"benzylamine, 3-methoxy-N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4883","COc1ccc(CN(C)C)cc1","InChI=1S/C10H15NO/c1-11(2)8-9-4-6-10(12-3)7-5-9/h4-7H,8H2,1-3H3","pKaH1",9.32,25,"I=0.2(NaCl), ""mixed"" constant","E3bg","Approximate","R22a",,,"benzylamine, 4-methoxy-N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4884","CNCc1ccc(OC)cc1","InChI=1S/C9H13NO/c1-10-7-8-3-5-9(11-2)6-4-8/h3-6,10H,7H2,1-2H3","pKaH1",9.97,25,"I=0.2(NaCl), ""mixed"" constant","E3bg","Approximate","R22a",,,"benzylamine, 4-methoxy-N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4885","CNCc1ccccc1","InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3","pKaH1",9.59,25,,"E3d",,"L27",,,"benzylamine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4885","CNCc1ccccc1","InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3","pKaH1",9.56,25,,"O",,"L27",,,"benzylamine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4886","Cc1cccc(CN)c1","InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3","pKaH1",9.45,25,,"O2","Approximate","B53",,,"benzylamine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4887","Cc1ccc(CN)cc1","InChI=1S/C8H11N/c1-7-2-4-8(6-9)5-3-7/h2-5H,6,9H2,1H3","pKaH1",9.54,25,,"O2","Approximate","B53",,,"benzylamine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4888","CNCc1cccc([N+](=O)[O-])c1","InChI=1S/C8H10N2O2/c1-9-6-7-3-2-4-8(5-7)10(11)12/h2-5,9H,6H2,1H3","pKaH1",8.77,25,,"E3d",,"L27",,,"benzylamine, N-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4889","CNCc1ccc([N+](=O)[O-])cc1","InChI=1S/C8H10N2O2/c1-9-6-7-2-4-8(5-3-7)10(11)12/h2-5,9H,6H2,1H3","pKaH1",8.63,25,,"E3d",,"L27",,,"benzylamine, N-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4889","CNCc1ccc([N+](=O)[O-])cc1","InChI=1S/C8H10N2O2/c1-9-6-7-2-4-8(5-3-7)10(11)12/h2-5,9H,6H2,1H3","pKaH1",8.54,25,,"O",,"L27",,,"benzylamine, N-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4890","NCc1cccc([N+](=O)[O-])c1","InChI=1S/C7H8N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5,8H2","pKaH1",8.65,25,,"O2","Approximate","B53",,,"benzylamine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4890","NCc1cccc([N+](=O)[O-])c1","InChI=1S/C7H8N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5,8H2","pKaH1",8.52,25,,"E3d",,"L27",,,"benzylamine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4891","NCc1ccc([N+](=O)[O-])cc1","InChI=1S/C7H8N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5,8H2","pKaH1",8.5,25,,"O2","Approximate","B53",,,"benzylamine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4891","NCc1ccc([N+](=O)[O-])cc1","InChI=1S/C7H8N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5,8H2","pKaH1",8.38,25,,"E3d",,"L27",,,"benzylamine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4891","NCc1ccc([N+](=O)[O-])cc1","InChI=1S/C7H8N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5,8H2","pKaH1",8.51,25,,"O",,"L27",,,"benzylamine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4892","Cc1ccc(CN(C)C)cc1","InChI=1S/C10H15N/c1-9-4-6-10(7-5-9)8-11(2)3/h4-7H,8H2,1-3H3","pKaH1",9.22,25,"I=0.2(NaCl), ""mixed"" constant","E3bg","Approximate","R22a",,,"benzylamine, N,N,4-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4893","CC(=O)c1ccc(-c2ccc(N)cc2)cc1","InChI=1S/C14H13NO/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(15)9-7-13/h2-9H,15H2,1H3","pKaH1",3.98,25,,,,"L29",,,"biphenyl, 4-acetyl-4'-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4894","Nc1ccc(-c2ccccc2)cc1","InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2","pKaH1",4.24,,"I=0","O",,"T25",,,"biphenyl, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4895","COc1ccc(-c2ccc(N)cc2)cc1","InChI=1S/C13H13NO/c1-15-13-8-4-11(5-9-13)10-2-6-12(14)7-3-10/h2-9H,14H2,1H3","pKaH1",4.25,25,,,,"L29",,,"biphenyl, 4-amino-4'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4896","Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1","InChI=1S/C12H10N2O2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H,13H2","pKaH1",3.86,20,"I=0.01, ""practical” constant","O5","Approximate","B76b",,,"biphenyl, 4-amino-4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4896","Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1","InChI=1S/C12H10N2O2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H,13H2","pKaH1",3.67,25,"I=0.01, ""practical” constant",,,"L29",,,"biphenyl, 4-amino-4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4897","CN(C)CCC=C1c2ccccc2C=Cc2ccccc21","InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3","pKaH1",9.4,24,,"Solubility","Uncertain","G29",,,"5H-Dibenzo[a,d]cycloheptane, 5-dimethylaminopropylidenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","24+1", +"perrin_supp4898","Nc1ccc2c(c1)-c1ccccc1C2","InChI=1S/C13H11N/c14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8H,7,14H2","pKaH1",4.68,25,"I=0.01, acetate buffers","O5","Approximate","D6",,,"fluorene, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4899","Cc1c(N)ccc2c1-c1ccccc1C2","InChI=1S/C14H13N/c1-9-13(15)7-6-11-8-10-4-2-3-5-12(10)14(9)11/h2-7H,8,15H2,1H3","pKaH1",4.83,25,"I=0.01, acetate buffers","O5","Approximate","D6",,,"fluorene, 3-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4900","N=C(N)Cc1cccc2ccccc12","InChI=1S/C12H12N2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H3,13,14)","pKaH1",11.31,25,,"E3bg","Approximate","V11",,,"Naphthalene, 1-(amidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4901","Nc1cccc2ccccc12","InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2","pKaH1",3.94,25,"C=2x10-4M, acetate buffers","O5","Approximate","F10",,,"Naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4901","Nc1cccc2ccccc12","InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2","pKaH1",3.86,,"C=2x10-4M, acetate buffers","C",,"L30",,,"Naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4901","Nc1cccc2ccccc12","InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2","pKaH1",3.92,,"C=2x10-4M, acetate buffers","E",,"L30",,,"Naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4901","Nc1cccc2ccccc12","InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2","pKaH1",3.98,25,"C=2x10-4M, acetate buffers","O2",,"K34",,,"Naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4902","Nc1ccc2ccccc2c1","InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2","pKaH1",4.2,25,,"O5","Approximate","F10",,,"Naphthalene, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4902","Nc1ccc2ccccc2c1","InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2","pKaH1",4.16,25,,"O2",,"K34",,,"Naphthalene, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4903","Cc1cccc2c(N)ccc(C)c12","InChI=1S/C12H13N/c1-8-4-3-5-10-11(13)7-6-9(2)12(8)10/h3-7H,13H2,1-2H3","pKaH1",4.42,25,,"O5","Approximate","F10",,,"Naphthalene, 1-amino-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4904","Cc1cccc2cc(N)cc(C)c12","InChI=1S/C12H13N/c1-8-4-3-5-10-7-11(13)6-9(2)12(8)10/h3-7H,13H2,1-2H3","pKaH1",4.27,25,,"O5","Approximate","F10",,,"Naphthalene, 2-amino-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4905","Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12","InChI=1S/C10H7N3O4/c11-10-7-4-2-1-3-6(7)8(12(14)15)5-9(10)13(16)17/h1-5H,11H2","pKaH1",-6.5,24,"In aq. HClO4 solutions, Ho scale","O6","Uncertain","V15",,,"Naphthalene, 1-amino-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2","HClO4" +"perrin_supp4906","CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12","InChI=1S/C12H11N3O4/c1-13(2)12-9-6-4-3-5-8(9)10(14(16)17)7-11(12)15(18)19/h3-7H,1-2H3","pKaH1",-2.59,26,"Special scale for tertiary amines in aq., H2SO4 solution","O6","Uncertain","A51",,,"Naphthalene, 1-amino-N,N-dimethyl-2,4-dinitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","26+2","H2SO4" +"perrin_supp4906","CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12","InChI=1S/C12H11N3O4/c1-13(2)12-9-6-4-3-5-8(9)10(14(16)17)7-11(12)15(18)19/h3-7H,1-2H3","pKaH1",-2.51,20,"Corrected for effect of medium on spectra","O6","Uncertain","G28",,,"Naphthalene, 1-amino-N,N-dimethyl-2,4-dinitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4907","NCC(O)c1ccc2ccccc2c1","InChI=1S/C12H13NO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12,14H,8,13H2","pKaH1",8.47,25,"No details",,"Uncertain","M3a",,,"Naphthalene, 2-(2-amino-1-hydroxy)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4908","Cc1ccc(N)c2ccccc12","InChI=1S/C11H11N/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h2-7H,12H2,1H3","pKaH1",4.37,25,,"O5","Approximate","F10",,,"Naphthalene, 1-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4909","Cc1cc(N)cc2ccccc12","InChI=1S/C11H11N/c1-8-6-10(12)7-9-4-2-3-5-11(8)9/h2-7H,12H2,1H3","pKaH1",4.31,25,,"O5","Approximate","F10",,,"Naphthalene, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4910","CS(=O)(=O)c1cc(N)c2ccccc2c1","InChI=1S/C11H11NO2S/c1-15(13,14)9-6-8-4-2-3-5-10(8)11(12)7-9/h2-7H,12H2,1H3","pKaH1",2.04,25,,"O2",,"K34",,,"Naphthalene, 1-amino-3-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4911","CS(=O)(=O)c1ccc(N)c2ccccc12","InChI=1S/C11H11NO2S/c1-15(13,14)11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,12H2,1H3","pKaH1",0.8,25,,"O2",,"K34",,,"Naphthalene, 1-amino-4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4912","CS(=O)(=O)c1cccc2c(N)cccc12","InChI=1S/C11H11NO2S/c1-15(13,14)11-7-3-4-8-9(11)5-2-6-10(8)12/h2-7H,12H2,1H3","pKaH1",2.77,25,,"O2",,"K34",,,"Naphthalene, 1-amino-5-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4913","CS(=O)(=O)c1ccc2c(N)cccc2c1","InChI=1S/C11H11NO2S/c1-15(13,14)9-5-6-10-8(7-9)3-2-4-11(10)12/h2-7H,12H2,1H3","pKaH1",2.97,25,,"O2",,"K34",,,"Naphthalene, 1-amino-6-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4914","CS(=O)(=O)c1ccc2cccc(N)c2c1","InChI=1S/C11H11NO2S/c1-15(13,14)9-6-5-8-3-2-4-11(12)10(8)7-9/h2-7H,12H2,1H3","pKaH1",2.71,25,,"O2",,"K34",,,"Naphthalene, 1-amino-7-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4915","CS(=O)(=O)c1cccc2cccc(N)c12","InChI=1S/C11H11NO2S/c1-15(13,14)10-7-3-5-8-4-2-6-9(12)11(8)10/h2-7H,12H2,1H3","pKaH1",2.06,25,,"O2",,"K34",,,"Naphthalene, 1-amino-8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4916","CS(=O)(=O)c1c(N)ccc2ccccc12","InChI=1S/C11H11NO2S/c1-15(13,14)11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,12H2,1H3","pKaH1",-0.55,25,,"O2",,"K34",,,"Naphthalene, 2-amino-1-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4917","CS(=O)(=O)c1cc(N)cc2ccccc12","InChI=1S/C11H11NO2S/c1-15(13,14)11-7-9(12)6-8-4-2-3-5-10(8)11/h2-7H,12H2,1H3","pKaH1",2.61,25,,"O2",,"K34",,,"Naphthalene, 2-amino-4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4918","CS(=O)(=O)c1cccc2cc(N)ccc12","InChI=1S/C11H11NO2S/c1-15(13,14)11-4-2-3-8-7-9(12)5-6-10(8)11/h2-7H,12H2,1H3","pKaH1",3.07,25,,"O2",,"K34",,,"Naphthalene, 2-amino-5-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4919","CS(=O)(=O)c1ccc2cc(N)ccc2c1","InChI=1S/C11H11NO2S/c1-15(13,14)11-5-3-8-6-10(12)4-2-9(8)7-11/h2-7H,12H2,1H3","pKaH1",2.77,25,,"O2",,"K34",,,"Naphthalene, 2-amino-6-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4920","CS(=O)(=O)c1ccc2ccc(N)cc2c1","InChI=1S/C11H11NO2S/c1-15(13,14)11-5-3-8-2-4-10(12)6-9(8)7-11/h2-7H,12H2,1H3","pKaH1",3.12,25,,"O2",,"K34",,,"Naphthalene, 2-amino-7-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4921","CS(=O)(=O)c1cccc2ccc(N)cc12","InChI=1S/C11H11NO2S/c1-15(13,14)11-4-2-3-8-5-6-9(12)7-10(8)11/h2-7H,12H2,1H3","pKaH1",2.7,25,,"O2",,"K34",,,"Naphthalene, 2-amino-8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4922","ClCCN(CCCl)Cc1ccc2ccccc2c1","InChI=1S/C15H17Cl2N/c16-7-9-18(10-8-17)12-13-5-6-14-3-1-2-4-15(14)11-13/h1-6,11H,7-10,12H2","pKaH1",3.32,,,,,"R5",,,"Naphthalene, 2-[N,N-bis(2-chloro)ethyl]aminomethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4923","ClCCN(CCCl)Cc1ccc2c(c1)CCCC2","InChI=1S/C15H21Cl2N/c16-7-9-18(10-8-17)12-13-5-6-14-3-1-2-4-15(14)11-13/h5-6,11H,1-4,7-10,12H2","pKaH1",4.2,,,,,"R5",,,"Naphthalene, 6-[N,N-bis(2-chloro)ethyl]aminomethyl-1,2,3,4-tetrahydro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4924","CN(C)c1cccc2cccc(N(C)C)c12","InChI=1S/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3","pKaH1",12.34,,"For pk2, half-protonation in 86% H2SO4",,"Uncertain","A27",,,"Naphthalene, 1,8-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4924","CN(C)c1cccc2cccc(N(C)C)c12","InChI=1S/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3","pKaH2",-10.5,,"For pk2, half-protonation in 86% H2SO4",,"Uncertain","A27",,,"Naphthalene, 1,8-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp4925","CNc1cccc2cccc(NC)c12","InChI=1S/C12H14N2/c1-13-10-7-3-5-9-6-4-8-11(14-2)12(9)10/h3-8,13-14H,1-2H3","pKaH1",5.61,,"No details",,"Uncertain","A27",,,"Naphthalene, 1,8-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4926","Nc1ccc2ccccc2c1N","InChI=1S/C10H10N2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H,11-12H2","pKaH1",4.76,25,"In 10% aq. ethanol, C=0.01M","E","Uncertain","P45",,,"Naphthalene, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25+1","aq. ethanol" +"perrin_supp4927","Nc1cccc2cccc(N)c12","InChI=1S/C10H10N2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,11-12H2","pKaH1",4.44,25,"In 10% aq. ethanol, C=0.01M","E","Uncertain","P45",,,"Naphthalene, 1,8-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25+1","aq. ethanol" +"perrin_supp4927","Nc1cccc2cccc(N)c12","InChI=1S/C10H10N2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,11-12H2","pKaH1",4.61,,"No details",,"Uncertain","A27",,,"Naphthalene, 1,8-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4929","CNc1cccc2cccc(N(C)C)c12","InChI=1S/C13H16N2/c1-14-11-8-4-6-10-7-5-9-12(13(10)11)15(2)3/h4-9,14H,1-3H3","pKaH1",6.43,,"No details",,"Uncertain","A27",,,"Naphthalene, 1-dimethylamino-8-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4930","CC(C)NCC(O)c1ccc2ccccc2c1","InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3","pKaH1",9.51,25,"No details","E3bg","Approximate","V14",,,"Naphthalene, 2-(1-hydroxy-2-isopropylamino)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4930","CC(C)NCC(O)c1ccc2ccccc2c1","InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3","pKaH1",9.3,25,"I=0","E",,"H16",,,"Naphthalene, 2-(1-hydroxy-2-isopropylamino)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4930","CC(C)NCC(O)c1ccc2ccccc2c1","InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3","pKaH1",9.42,,"No details",,"Uncertain","M3a",,,"Naphthalene, 2-(1-hydroxy-2-isopropylamino)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4931","CC(C)NCC(O)Cc1cccc2ccccc12","InChI=1S/C16H21NO/c1-12(2)17-11-15(18)10-14-8-5-7-13-6-3-4-9-16(13)14/h3-9,12,15,17-18H,10-11H2,1-2H3","pKaH1",9.45,25,"No details",,"Uncertain","M3a",,,"Naphthalene, 1-(2-hydroxy-3-isopropylamino)propyloxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4932","CC(C)NC(=N)Cc1cccc2ccccc12","InChI=1S/C15H18N2/c1-11(2)17-15(16)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,11H,10H2,1-2H3,(H2,16,17)","pKaH1",11.7,25,,"E3bg","Approximate","V11",,,"Naphthalene, 1-(N-isopropyl)amidinomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4933","CC(C)NCC(=O)c1ccc2ccccc2c1","InChI=1S/C15H17NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,16H,10H2,1-2H3","pKaH1",8.72,25,"No details",,"Uncertain","M3a",,,"Naphthalene, 2-(isopropylaminomethylcarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4934","CCCNC(=N)Cc1cccc2ccccc12","InChI=1S/C15H18N2/c1-2-10-17-15(16)11-13-8-5-7-12-6-3-4-9-14(12)13/h3-9H,2,10-11H2,1H3,(H2,16,17)","pKaH1",11.64,25,,"E3bg","Approximate","V11",,,"Naphthalene, 1-(N-n-propyl)amidinomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4935","OCCN(CCO)CCc1ccc2c(c1)CCCC2","InChI=1S/C16H25NO2/c18-11-9-17(10-12-19)8-7-14-5-6-15-3-1-2-4-16(15)13-14/h5-6,13,18-19H,1-4,7-12H2","pKaH1",7.3,,,,,"R5",,,"Naphthalene, 1,2,3,4-tetrahydro-6-[N,N-bis(2-hydroxyethyl)]aminoethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4936","CC(C)NCC(O)c1ccc2c(c1)CCCC2","InChI=1S/C15H23NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h7-9,11,15-17H,3-6,10H2,1-2H3","pKaH1",9.26,25,,"E3bg","Approximate","V14",,,"Naphthalene, 5,6,7.8-tetrahydro-2-(1-hydroxy-2-isopropylamino)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4937","CNCC(O)c1ccc2c(c1)CCCC2","InChI=1S/C13H19NO/c1-14-9-13(15)12-7-6-10-4-2-3-5-11(10)8-12/h6-8,13-15H,2-5,9H2,1H3","pKaH1",9.16,25,,"E3bg","Approximate","V14",,,"Naphthalene, 5,6,7.8-tetrahydro-2-(1-hydroxy-2-methylamino)ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4939","Nc1cc2ccc1CCc1ccc(cc1)CC2","InChI=1S/C16H17N/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9,17H2","pKaH1",4.43,25,"In 5% methanol-water, C=10-5M","O5","Uncertain","N22",,,"[2.2]Paracyclophane, 4-amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"5% methanol-water" +"perrin_supp4940","Nc1ccc(C=Cc2ccccc2)cc1","InChI=1S/C14H13N/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H,15H2","pKaH1",4.18,25,,,,"L29",,,"stilbene, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4941","Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1","InChI=1S/C14H12N2O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(17)18/h1-10H,15H2","pKaH1",3.8,25,,,,"L29",,,"stilbene, 4-amino-4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4942","Nc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C19H17NO/c20-18-13-11-17(12-14-18)19(21,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,21H,20H2","pKaH(nitrogen)",4.4,25,"pK for proton addition to nitrogen, extrapolation from EtOH/H2O mixtures","E3bg","Uncertain","R10",,,"triphenylcarbinol, 4-amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4942","Nc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C19H17NO/c20-18-13-11-17(12-14-18)19(21,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,21H,20H2","pKaH(carbonium)",2.61,25,"pK for carbonium ion formation, extrapolation from EtOH/H2O mixtures","E3bg","Uncertain","R10",,,"triphenylcarbinol, 4-amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4943","CCN(CC)c1cccc(C(O)(c2ccccc2)c2ccccc2)c1","InChI=1S/C23H25NO/c1-3-24(4-2)22-17-11-16-21(18-22)23(25,19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-18,25H,3-4H2,1-2H3","pKaH(nitrogen)",6.48,25,"pK for proton addition to nitrogen, extrapolation from EtOH/H2O mixtures","E3bg","Uncertain","R10",,,"triphenylcarbinol, 3-diethylamino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4943","CCN(CC)c1cccc(C(O)(c2ccccc2)c2ccccc2)c1","InChI=1S/C23H25NO/c1-3-24(4-2)22-17-11-16-21(18-22)23(25,19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-18,25H,3-4H2,1-2H3","pKaH(carbonium)",4.78,25,"pK for carbonium ion formation, extrapolation from EtOH/H2O mixtures","E3bg","Uncertain","R10",,,"triphenylcarbinol, 3-diethylamino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4944","CC(C)N(c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1)C(C)C","InChI=1S/C25H29NO/c1-19(2)26(20(3)4)24-17-15-23(16-18-24)25(27,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-20,27H,1-4H3","pKaH1",8.17,25,"pK for proton addition to nitrogen, extrapolation from EtOH/H2O mixtures","E3bg","Uncertain","R10",,,"triphenylcarbinol, 4-diisopropylamino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4945","CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C21H21NO/c1-22(2)20-15-13-19(14-16-20)21(23,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,23H,1-2H3","pKaH1",4.82,20,"pK for proton addition to nitrogen, extrapolation from EtOH/H2O mixtures","E3bg","Uncertain","R10",,,"triphenylcarbinol, 4-dimethylamino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4945","CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C21H21NO/c1-22(2)20-15-13-19(14-16-20)21(23,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,23H,1-2H3","pKaH1",3.56,20,"pK for carbonium ion formation, extrapolation from EtOH/H2O mixtures","E3bg","Uncertain","R10",,,"triphenylcarbinol, 4-dimethylamino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4945","CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C21H21NO/c1-22(2)20-15-13-19(14-16-20)21(23,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,23H,1-2H3","pKaH1",4.82,25,"pK for proton addition to nitrogen, extrapolation from EtOH/H2O mixtures","E3bg","Uncertain","R10",,,"triphenylcarbinol, 4-dimethylamino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4945","CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C21H21NO/c1-22(2)20-15-13-19(14-16-20)21(23,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,23H,1-2H3","pKaH1",3.54,25,"pK for carbonium ion formation, extrapolation from EtOH/H2O mixtures","E3bg","Uncertain","R10",,,"triphenylcarbinol, 4-dimethylamino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4946","Nc1ccccc(O)c1=O","InChI=1S/C7H7NO2/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H3,8,9,10)","pKaH1",1.59,20,"In aq. HCl solutions","O6","Approximate","S22",,,"tropolone, 3-amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp4947","Nc1cccc(O)c(=O)c1","InChI=1S/C7H7NO2/c8-5-2-1-3-6(9)7(10)4-5/h1-4H,8H2,(H,9,10)","pKaH1",2.04,20,,"O5","Approximate","S22",,,"tropolone, 4-amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4948","Nc1ccc(O)c(=O)cc1","InChI=1S/C7H7NO2/c8-5-1-3-6(9)7(10)4-2-5/h1-4H,8H2,(H,9,10)","pKaH1",2.62,20,,"O5","Approximate","S22",,,"tropolone, 5-amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4949","Nc1cccccc1=O","InChI=1S/C7H7NO/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H2,8,9)","pKaH1",2.24,20,,"O5","Approximate","S22",,,"tropone, 2-amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4950","Nc1ccccc(=O)c1","InChI=1S/C7H7NO/c8-6-3-1-2-4-7(9)5-6/h1-5H,8H2","pKaH1",3.33,20,,"O5","Approximate","S22",,,"tropone, 3-amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4951","Nc1cccc(=O)cc1","InChI=1S/C7H7NO/c8-6-2-1-3-7(9)5-4-6/h1-5H,8H2","pKaH1",3.61,20,,"O5","Approximate","S22",,,"tropone, 4-amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4952","COc1ccccc(N)c1=O","InChI=1S/C8H9NO2/c1-11-7-5-3-2-4-6(9)8(7)10/h2-5H,1H3,(H2,9,10)","pKaH1",2.39,20,,"O5","Approximate","S22",,,"tropone, 2-amino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4953","COc1c(N)ccccc1=O","InChI=1S/C8H9NO2/c1-11-8-6(9)4-2-3-5-7(8)10/h2-5H,9H2,1H3","pKaH1",2.89,20,,"O5","Approximate","S22",,,"tropone, 3-amino-2-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4954","COc1cccc(N)cc1=O","InChI=1S/C8H9NO2/c1-11-8-4-2-3-6(9)5-7(8)10/h2-5H,9H2,1H3","pKaH1",3.08,20,,"O5","Approximate","S22",,,"tropone, 3-amino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4955","COc1cc(N)cccc1=O","InChI=1S/C8H9NO2/c1-11-8-5-6(9)3-2-4-7(8)10/h2-5H,9H2,1H3","pKaH1",3.53,20,,"O5","Approximate","S22",,,"tropone, 4-amino-2-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4956","COc1ccc(N)ccc1=O","InChI=1S/C8H9NO2/c1-11-8-5-3-6(9)2-4-7(8)10/h2-5H,9H2,1H3","pKaH1",3.42,20,,"O5","Approximate","S22",,,"tropone, 4-amino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4957","C1CCCNCC1","InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2","pKaH1",10.93,30,,"E3b","Uncertain","H13",,,"azepine, hexahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4958","CN1CCCCCC1","InChI=1S/C7H15N/c1-8-6-4-2-3-5-7-8/h2-7H2,1H3","pKaH1",10.3,30,,"E3b","Uncertain","H13",,,"azepine, hexahydro-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4959","NCCNCC1CCCO1","InChI=1S/C7H16N2O/c8-3-4-9-6-7-2-1-5-10-7/h7,9H,1-6,8H2","pKaH1",9.9,25,"I=0.1(KCl), “mixed” constants","E3bg","Approximate","K36",,,"furan, 2-(2-aminoethylaminomethyl)-2,3,4,5-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4959","NCCNCC1CCCO1","InChI=1S/C7H16N2O/c8-3-4-9-6-7-2-1-5-10-7/h7,9H,1-6,8H2","pKaH2",6.73,25,"I=0.1(KCl), “mixed” constants","E3bg","Approximate","K36",,,"furan, 2-(2-aminoethylaminomethyl)-2,3,4,5-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4960","C1COC(CNCCNC2CCCO2)C1","InChI=1S/C11H22N2O2/c1-3-10(14-7-1)9-12-5-6-13-11-4-2-8-15-11/h10-13H,1-9H2","pKaH1",9.22,25,"I=0.1(KCl), “mixed” constants","E3bg","Approximate","K36",,,"furan, 2,3,4,5-tetrahydro- 2-[2-(2,3,4,5-tetrahydrofuryl)aminoethylaminomethyl]-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4960","C1COC(CNCCNC2CCCO2)C1","InChI=1S/C11H22N2O2/c1-3-10(14-7-1)9-12-5-6-13-11-4-2-8-15-11/h10-13H,1-9H2","pKaH2",6.23,25,"I=0.1(KCl), “mixed” constants","E3bg","Approximate","K36",,,"furan, 2,3,4,5-tetrahydro- 2-[2-(2,3,4,5-tetrahydrofuryl)aminoethylaminomethyl]-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4961","C1CCNCC1","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","pKaH1",11.2,25,"I=0.2(NaCl), “mixed” constant","E3bg","Approximate","R22a",," Other measurements: L2a","Piperidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4962","C=C(C)C(=O)OCCN1CCCCC1","InChI=1S/C11H19NO2/c1-10(2)11(13)14-9-8-12-6-4-3-5-7-12/h1,3-9H2,2H3","pKaH1",8.35,25,"I=0.005-0.1(KCl)","E3bg","Approximate","T31",,,"piperidine, 1-(2-allylcarbonyloxy)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp4963","NCCC1CCCCN1","InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2","pKaH1",10.78,10,,"E3bg","Uncertain","H28",,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4963","NCCC1CCCCN1","InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2","pKaH2",8.79,10,,"E3bg","Uncertain","H28",,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4963","NCCC1CCCCN1","InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2","pKaH1",10.37,20,,"E3bg","Uncertain","H28",,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4963","NCCC1CCCCN1","InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2","pKaH2",8.33,20,,"E3bg","Uncertain","H28",,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4963","NCCC1CCCCN1","InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2","pKaH1",10.1,30,,"E3bg","Uncertain","H28",,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4963","NCCC1CCCCN1","InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2","pKaH2",8.07,30,,"E3bg","Uncertain","H28",,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4963","NCCC1CCCCN1","InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2","pKaH1",9.87,40,,"E3bg","Uncertain","H28",,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4963","NCCC1CCCCN1","InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2","pKaH2",7.81,40,,"E3bg","Uncertain","H28",,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4964","NCC1CCCCN1","InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2","pKaH1",9.97,10,,"E3bg","Uncertain","H28",,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4964","NCC1CCCCN1","InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2","pKaH2",6.54,10,,"E3bg","Uncertain","H28",,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4964","NCC1CCCCN1","InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2","pKaH1",9.7,20,,"E3bg","Uncertain","H28",,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4964","NCC1CCCCN1","InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2","pKaH2",6.33,20,,"E3bg","Uncertain","H28",,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4964","NCC1CCCCN1","InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2","pKaH1",9.46,30,,"E3bg","Uncertain","H28",,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4964","NCC1CCCCN1","InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2","pKaH2",6.12,30,,"E3bg","Uncertain","H28",,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4964","NCC1CCCCN1","InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2","pKaH1",9.21,40,,"E3bg","Uncertain","H28",,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4964","NCC1CCCCN1","InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2","pKaH2",5.77,40,,"E3bg","Uncertain","H28",,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4965","O=C(O)CN1CCCCC1","InChI=1S/C7H13NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-6H2,(H,9,10)","pKaH1",1.98,25,"C=0.02M","E3bg","Approximate","R9",,,"piperidine, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4965","O=C(O)CN1CCCCC1","InChI=1S/C7H13NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-6H2,(H,9,10)","pKa1",10.2,25,"C=0.02M","E3bg","Approximate","R9",,,"piperidine, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp4965","O=C(O)CN1CCCCC1","InChI=1S/C7H13NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-6H2,(H,9,10)","pKaH1",2.13,20,"I=0.1(KCl), ""mixed"" constants","E3bh","Approximate","I5",,,"piperidine, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4965","O=C(O)CN1CCCCC1","InChI=1S/C7H13NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-6H2,(H,9,10)","pKa1",10.25,20,"I=0.1(KCl), ""mixed"" constants","E3bh","Approximate","I5",,,"piperidine, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp4966","O=C(O)C1CCCC(C(=O)O)N1","InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)","pKaH1",2.54,25,"I=0.1(KNO3), C=0.0025M, concentration constants","E3bg",,"T16",,,"piperidine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4966","O=C(O)C1CCCC(C(=O)O)N1","InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)","pKa1",10.12,25,"I=0.1(KNO3), C=0.0025M, concentration constants","E3bg",,"T16",,,"piperidine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp4966","O=C(O)C1CCCC(C(=O)O)N1","InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)","pKaH1",2.87,30,"“Mixed” constants","E3bg","Uncertain","T17",,,"piperidine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4966","O=C(O)C1CCCC(C(=O)O)N1","InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)","pKa1",9.92,30,"“Mixed” constants","E3bg","Uncertain","T17",,,"piperidine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp4967","CC1(C)CC(O)CC(C)(C)N1O","InChI=1S/C9H19NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11-12H,5-6H2,1-4H3","pKaH1",6.1,,,"E",,"R28",,,"piperidine, 1,4-dihydroxy-2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4969","CC1CCCN(C)C1","InChI=1S/C7H15N/c1-7-4-3-5-8(2)6-7/h7H,3-6H2,1-2H3","pKaH1",10.02,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"piperidine, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4970","CC1CCN(C)CC1","InChI=1S/C7H15N/c1-7-3-5-8(2)6-4-7/h7H,3-6H2,1-2H3","pKaH1",10.05,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"piperidine, 1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4971a","C[C@@H]1NCC[C@@H](C1)C","InChI=1S/C7H15N/c1-6-3-4-8-7(2)5-6/h6-8H,3-5H2,1-2H3/t6-,7-/m0/s1","pKaH1",10.73,25,"cis-isomer C=0.005M; value probably low","E3bg","Uncertain","L2a",,,"piperidine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4971b","C[C@@H]1NCC[C@H](C1)C","InChI=1S/C7H15N/c1-6-3-4-8-7(2)5-6/h6-8H,3-5H2,1-2H3/t6-,7+/m1/s1","pKaH1",10.67,25,"trans-isomer C=0.005M; value probably low","E3bg","Uncertain","L2a",,,"piperidine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4973","CC1(C)CCCNC1","InChI=1S/C7H15N/c1-7(2)4-3-5-8-6-7/h8H,3-6H2,1-2H3","pKaH1",10.38,30,,"E3b","Uncertain","H13",,,"piperidine, 3,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4974","C=C1CCN(C)C(C)C1","InChI=1S/C8H15N/c1-7-4-5-9(3)8(2)6-7/h8H,1,4-6H2,2-3H3","pKaH1",9.25,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"piperidine, 1,2-dimethyl-4-methylene-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4975","C=C1CCN(C)CC1C","InChI=1S/C8H15N/c1-7-4-5-9(3)6-8(7)2/h8H,1,4-6H2,2-3H3","pKaH1",9.09,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"piperidine, 1,3-dimethyl-4-methylene-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4976","O=[N+]([O-])c1ccc(N2CCCCC2)c([N+](=O)[O-])c1","InChI=1S/C11H13N3O4/c15-13(16)9-4-5-10(11(8-9)14(17)18)12-6-2-1-3-7-12/h4-5,8H,1-3,6-7H2","pKaH1",-0.38,26,"special scale for tertiary amines, in aq. H2SO4 solution","O6","Uncertain","A51",,,"piperidine, N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","26+2","H2SO4" +"perrin_supp4978","CCC1CCNCC1","InChI=1S/C7H15N/c1-2-7-3-5-8-6-4-7/h7-8H,2-6H2,1H3","pKaH1",10.89,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"piperidine, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4980","CCN1CCCC(C)C1","InChI=1S/C8H17N/c1-3-9-6-4-5-8(2)7-9/h8H,3-7H2,1-2H3","pKaH1",10.33,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"piperidine, 1-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4981","CCN1CCC(C)CC1","InChI=1S/C8H17N/c1-3-9-6-4-8(2)5-7-9/h8H,3-7H2,1-2H3","pKaH1",10.28,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"piperidine, 1-ethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4982","OC(c1ccccc1)C1CCCCN1","InChI=1S/C12H17NO/c14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-3,6-7,11-14H,4-5,8-9H2","pKaH(erythro)",9.57,25,"I=0.02-0.32, erythro isomer","E3bg","Approximate","T21",,,"piperidine, 2-(C-hydroxy-C-phenyl)methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4982","OC(c1ccccc1)C1CCCCN1","InChI=1S/C12H17NO/c14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-3,6-7,11-14H,4-5,8-9H2","pKaH(threo)",9.77,25,"I=0.02-0.32, threo isomer","E3bg","Approximate","T21",,,"piperidine, 2-(C-hydroxy-C-phenyl)methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp4983","CC1(C)CC(O)CC(C)(C)N1","InChI=1S/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3","pKaH1",10.05,,,"E",,"R28",,,"piperidine, 4-hydroxy-2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4984","CC1(C)CC(=O)CC(C)(C)N1O","InChI=1S/C9H17NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h12H,5-6H2,1-4H3","pKaH1",4.3,,,"E",,"R28",,,"piperidine, 1-hydroxy-2,2,6,6-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4985","CC(C)CN1CCCCC1","InChI=1S/C9H19N/c1-9(2)8-10-6-4-3-5-7-10/h9H,3-8H2,1-2H3","pKaH1",10.44,25,,"E3bg","Uncertain","S48",,,"piperidine, 1-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4986","CC(C)C1CCCNC1","InChI=1S/C8H17N/c1-7(2)8-4-3-5-9-6-8/h7-9H,3-6H2,1-2H3","pKaH1",10.75,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"piperidine, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4987","CC(C)C1CCNCC1","InChI=1S/C8H17N/c1-7(2)8-3-5-9-6-4-8/h7-9H,3-6H2,1-2H3","pKaH1",10.85,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"piperidine, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4988","CC(C)=C1CCCNC1","InChI=1S/C8H15N/c1-7(2)8-4-3-5-9-6-8/h9H,3-6H2,1-2H3","pKaH1",10.47,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"piperidine, 3-isopropylidene-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4989","CN1CCCCC1","InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3","pKaH1",10.38,25,"I=0.2(NaCl), ""mixed"" constant","E3bg","Approximate","R22a",," Other measurements: L2a","piperidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4991","CC1CCNCC1","InChI=1S/C6H13N/c1-6-2-4-7-5-3-6/h6-7H,2-5H2,1H3","pKaH1",10.78,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"piperidine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp4992","C=C(C)CC(=O)OC(C)N1CCCCC1","InChI=1S/C12H21NO2/c1-10(2)9-12(14)15-11(3)13-7-5-4-6-8-13/h11H,1,4-9H2,2-3H3","pKaH1",8.37,25,"I=0.005-0.1(KCl)","E3bg","Approximate","T31",,,"piperidine, 1-(2-methylallylcarbonyloxy)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4993","C=C1CCCN(C)C1","InChI=1S/C7H13N/c1-7-4-3-5-8(2)6-7/h1,3-6H2,2H3","pKaH1",9.31,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"piperidine, 1-methyl-3-methylene-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4994","C=C1CCN(C)CC1","InChI=1S/C7H13N/c1-7-3-5-8(2)6-4-7/h1,3-6H2,2H3","pKaH1",9.03,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"piperidine, 1-methyl-4-methylene-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4995","CC(C)=CN1CCCCC1","InChI=1S/C9H17N/c1-9(2)8-10-6-4-3-5-7-10/h8H,3-7H2,1-2H3","pKaH1",8.35,25,"Initial pH at half-neutralisation","E,g","Uncertain","S48",,,"piperidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4995","CC(C)=CN1CCCCC1","InChI=1S/C9H17N/c1-9(2)8-10-6-4-3-5-7-10/h8H,3-7H2,1-2H3","pKaH1",8.35,25,"From absorbance changes in borax buffers, I=0.1","KIN","Uncertain","S47",,,"piperidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4995","CC(C)=CN1CCCCC1","InChI=1S/C9H17N/c1-9(2)8-10-6-4-3-5-7-10/h8H,3-7H2,1-2H3","pKaH1",8.35,39.6,"From absorbance changes in borax buffers, I=0.1","KIN","Uncertain","S47",,,"piperidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4995","CC(C)=CN1CCCCC1","InChI=1S/C9H17N/c1-9(2)8-10-6-4-3-5-7-10/h8H,3-7H2,1-2H3","pKaH1",8.5,50.2,"From absorbance changes in borax buffers, I=0.1","KIN","Uncertain","S47",,,"piperidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4996","CN1CC(C)(C)CC(C)(C)C1","InChI=1S/C10H21N/c1-9(2)6-10(3,4)8-11(5)7-9/h6-8H2,1-5H3","pKaH1",9.43,30,,"E3b","Uncertain","H13",,,"piperidine, 1,3,3,5,5-pentamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4997","CC1(C)CNCC(C)(C)C1","InChI=1S/C9H19N/c1-8(2)5-9(3,4)7-10-6-8/h10H,5-7H2,1-4H3","pKaH1",10.1,30,,"E3b","Uncertain","H13",,,"piperidine, 3,3,5,5-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4998","CC1(C)CC(=O)CC(C)(C)N1","InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3","pKaH1",7.9,,,"E",,"R28",,,"piperidine, 2,2,6,6-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp4999a","CN1[C@H](C[C@H](CC1)C)C","InChI=1S/C8H17N/c1-7-4-5-9(3)8(2)6-7/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1","pKaH1",10.09,25,"cis-isomer, C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"piperidine, 1,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp4999b","CN1[C@H](C[C@@H](CC1)C)C","InChI=1S/C8H17N/c1-7-4-5-9(3)8(2)6-7/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1","pKaH1",10.37,25,"trans-isomer C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"piperidine, 1,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5000a","CN1[C@H](CCC[C@H]1C)C","InChI=1S/C8H17N/c1-7-5-4-6-8(2)9(7)3/h7-8H,4-6H2,1-3H3/t7-,8+","pKaH1",10.49,25,"cis-isomer, C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"piperidine, 1,2,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5000b","CN1[C@H](CCC[C@@H]1C)C","InChI=1S/C8H17N/c1-7-5-4-6-8(2)9(7)3/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1","pKaH1",10.64,25,"trans-isomer, C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"piperidine, 1,2,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5001","CN1CCCC(C)(C)C1","InChI=1S/C8H17N/c1-8(2)5-4-6-9(3)7-8/h4-7H2,1-3H3","pKaH1",9.77,30,,"H13","Uncertain","E3b",,,"piperidine, 1,3,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5002a","CN1C[C@H](C[C@H](C1)C)C","InChI=1S/C8H17N/c1-7-4-8(2)6-9(3)5-7/h7-8H,4-6H2,1-3H3/t7-,8+","pKaH1",10,25,"cis-isomer, C=0.005M. value probably low","E3bg","Uncertain","L2a",,,"piperidine, 1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5002b","CN1C[C@H](C[C@@H](C1)C)C","InChI=1S/C8H17N/c1-7-4-8(2)6-9(3)5-7/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1","pKaH1",9.99,25,"trans-isomer, C=0.005M. value probably low","E3bg","Uncertain","L2a",,,"piperidine, 1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.426,5,"C=2x10-4M, I~10-4","O5","Reliable","G30",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.374,10,"C=2x10-4M, I~10-4","O5","Reliable","G30",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.322,15,"C=2x10-4M, I~10-4","O5","Reliable","G30",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.278,20,"C=2x10-4M, I~10-4","O5","Reliable","G30",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.229,25,"C=2x10-4M, I~10-4","O5","Reliable","G30",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.186,30,"C=2x10-4M, I~10-4","O5","Reliable","G30",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.123,35,"C=2x10-4M, I~10-4","O5","Reliable","G30",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.065,40,"C=2x10-4M, I~10-4","O5","Reliable","G30",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.003,45,"C=2x10-4M, I~10-4","O5","Reliable","G30",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",4.94,50,"C=2x10-4M, I~10-4","O5","Reliable","G30",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.27,20,"I=0.001 (KCl) C~10-4M","O5","Approximate","P16",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.11,30,"I=0.001 (KCl) C~10-4M","O5","Approximate","P16",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",4.99,40,"I=0.001 (KCl) C~10-4M","O5","Approximate","P16",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",4.89,50,"I=0.001 (KCl) C~10-4M","O5","Approximate","P16",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.21,25,"I=0.005 to 0.025","O1, R4","Approximate","F5",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.266,20,"I=0.005 to 0.025","E3bg","Reliable","P38",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.198,25,"I=0.005 to 0.025","E3bg","Reliable","P38",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.42,5.5,"I=0.02","E3bg","Approximate","B43",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.27,20.1,"I=0.02","E3bg","Approximate","B43",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.21,25.1,"I=0.02","E3bg","Approximate","B43",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.11,35.1,"I=0.02","E3bg","Approximate","B43",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",4.87,65.1,"I=0.02","E3bg","Approximate","B43",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.54,5.5,"For [2H5]pyridine in H2O","E3bg","Approximate","B43",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.38,20.1,"For [2H5]pyridine in H2O","E3bg","Approximate","B43",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.33,25.1,"For [2H5]pyridine in H2O","E3bg","Approximate","B43",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.21,35.1,"For [2H5]pyridine in H2O","E3bg","Approximate","B43",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",4.95,65.1,"For [2H5]pyridine in H2O","E3bg","Approximate","B43",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.96,5.5,"For pyridine in D2O","E3bg","Approximate","B43",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"D2O" +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.78,20.1,"For pyridine in D2O","E3bg","Approximate","B43",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"D2O" +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.72,25.1,"For pyridine in D2O","E3bg","Approximate","B43",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"D2O" +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.61,35.1,"For pyridine in D2O","E3bg","Approximate","B43",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"D2O" +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.31,65.1,"For pyridine in D2O","E3bg","Approximate","B43",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"D2O" +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",6.08,5.5,"For [2H5]pyridine in D2O","E3bg","Approximate","B43",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"D2O" +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.89,20.1,"For [2H5]pyridine in D2O","E3bg","Approximate","B43",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"D2O" +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.83,25.1,"For [2H5]pyridine in D2O","E3bg","Approximate","B43",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"D2O" +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.71,35.1,"For [2H5]pyridine in D2O","E3bg","Approximate","B43",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"D2O" +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.41,65.1,"For [2H5]pyridine in D2O","E3bg","Approximate","B43",," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"D2O" +"perrin_supp5003","c1ccncc1","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","pKaH1",5.22,25,"For [2H5]pyridine in D2O","E3bg","Approximate","O5","Thermodynamic quantities are derived from the results; Thermodynamic quantities are calculated from the results"," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36","Pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"D2O" +"perrin_supp5004","CC(=O)OCc1ccccn1","InChI=1S/C8H9NO2/c1-7(10)11-6-8-4-2-3-5-9-8/h2-5H,6H2,1H3","pKaH1",3.85,"not_stated",,"E","Uncertain","G37",,,"pyridine, 2-acetoxymethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5005","CC(=O)c1ccccn1","InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3","pKaH1",2.81,5,"C=10-3 – 4x10-3M, I=0.1(KNO3)","E3bg","Approximate","C2",,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5005","CC(=O)c1ccccn1","InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3","pKaH1",2.73,17,"C=10-3 – 4x10-3M, I=0.1(KNO3)","E3bg","Approximate","C2",,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5005","CC(=O)c1ccccn1","InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3","pKaH1",2.64,25,"C=10-3 – 4x10-3M, I=0.1(KNO3)","E3bg","Approximate","C2",,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5005","CC(=O)c1ccccn1","InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3","pKaH1",2.58,35,"C=10-3 – 4x10-3M, I=0.1(KNO3)","E3bg","Approximate","C2",,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5005","CC(=O)c1ccccn1","InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3","pKaH1",2.51,45,"C=10-3 – 4x10-3M, I=0.1(KNO3)","E3bg","Approximate","C2",,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5005","CC(=O)c1ccccn1","InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3","pKaH1",2.68,25,"C=10-3 – 4x10-3M, I=0.1(KNO3)","O5","Approximate","C2",,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5005","CC(=O)c1ccccn1","InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3","pKaH1",2.87,25,"C=0.01M, I=0.05-0.5","E3bg","Approximate","N23a",,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5005","CC(=O)c1ccccn1","InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3","pKaH1",2.83,25,"C=10-4M, spectrophotometric titration","O5","Approximate","N23a",,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5006","CC(=O)c1cccnc1","InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3","pKaH1",3.43,5,"C=10-3 - 4x10-3M, I=0.1(KNO3)","E3bg","Approximate","C2",,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5006","CC(=O)c1cccnc1","InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3","pKaH1",3.32,17,"C=10-3 - 4x10-3M, I=0.1(KNO3)","E3bg","Approximate","C2",,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5006","CC(=O)c1cccnc1","InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3","pKaH1",3.26,25,"C=10-3 - 4x10-3M, I=0.1(KNO3)","E3bg","Approximate","C2",,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5006","CC(=O)c1cccnc1","InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3","pKaH1",3.2,35,"C=10-3 - 4x10-3M, I=0.1(KNO3)","E3bg","Approximate","C2",,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5006","CC(=O)c1cccnc1","InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3","pKaH1",3.12,45,"C=10-3 - 4x10-3M, I=0.1(KNO3)","E3bg","Approximate","C2",,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5006","CC(=O)c1cccnc1","InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3","pKaH1",3.3,25,"C=10-3 - 4x10-3M, I=0.1(KNO3)","O5","Approximate","C2",,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5007","CC(=O)c1ccncc1","InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3","pKaH1",3.51,25,"I=0.005 to 0.025","O1, R4","Approximate","F5",,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5007","CC(=O)c1ccncc1","InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3","pKaH1",3.71,5,"C=10-3 - 4x10-3M, I=0.1(KNO3)","E3bg","Approximate","C2",,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5007","CC(=O)c1ccncc1","InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3","pKaH1",3.59,17,"C=10-3 - 4x10-3M, I=0.1(KNO3)","E3bg","Approximate","C2",,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5007","CC(=O)c1ccncc1","InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3","pKaH1",3.51,25,"C=10-3 - 4x10-3M, I=0.1(KNO3)","E3bg","Approximate","C2",,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5007","CC(=O)c1ccncc1","InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3","pKaH1",3.43,35,"C=10-3 - 4x10-3M, I=0.1(KNO3)","E3bg","Approximate","C2",,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5007","CC(=O)c1ccncc1","InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3","pKaH1",3.33,45,"C=10-3 - 4x10-3M, I=0.1(KNO3)","E3bg","Approximate","C2",,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5007","CC(=O)c1ccncc1","InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3","pKaH1",3.51,35,"C=10-3 - 4x10-3M, I=0.1(KNO3)","O5","Approximate","C2",,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5008","Nc1ccccn1","InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)","pKaH2",-7.55,20,"In aq. H2SO4 solutions","O6","Uncertain","B70",,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5008","Nc1ccccn1","InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)","pKaH1",6.86,"not stated","C=0.005M","E3bg","Uncertain","H38",,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5009","Nc1cccnc1","InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2","pKaH1",6.04,25,"I=0.005 to 0.025","O1, R4","Approximate","F5",,,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5009","Nc1cccnc1","InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2","pKaH2",-1.43,20,"In aq. H2SO4 solutions","O6","Uncertain","B70",,,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5010","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH1",9.12,25,"I=0.005 to 0.025","O1, R4","Approximate","F5",,,"pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5010","Nc1ccncc1","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)","pKaH2",-6.06,20,"In aq. H2SO4 solutions","O6","Uncertain","B70",,,"pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5011","Nc1cccc(Br)n1","InChI=1S/C5H5BrN2/c6-4-2-1-3-5(7)8-4/h1-3H,(H2,7,8)","pKaH1",2.6,20,"C=9x10-5M. spectrophotometric titration","O5","Approximate","B20",,,"pyridine, 2-amino-6-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5012","Nc1ncccc1C(=O)O","InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)","pKaH1",2.25,"not_stated","C=10-4M","O5","Uncertain","H38",,,"pyridine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5012","Nc1ncccc1C(=O)O","InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)","pKa1",6.54,"not_stated","C=0.005M","E3bg","Uncertain","H38",,,"pyridine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5013","Nc1cc(C(=O)O)ccn1","InChI=1S/C6H6N2O2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H2,7,8)(H,9,10)","pKaH1",1.95,"not_stated","C=10-4M","O5","Uncertain","H38",,,"pyridine, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5013","Nc1cc(C(=O)O)ccn1","InChI=1S/C6H6N2O2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H2,7,8)(H,9,10)","pKa1",6.37,"not_stated","C=0.005M","E3bg","Uncertain","H38",,,"pyridine, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5014","Nc1ccncc1NC(=O)C(=O)O","InChI=1S/C7H7N3O3/c8-4-1-2-9-3-5(4)10-6(11)7(12)13/h1-3H,(H2,8,9)(H,10,11)(H,12,13)","pKaH1",1.37,20,,"O5","Approximate",,,,"pyridine, 4-amino-3-carboxyformamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5014","Nc1ccncc1NC(=O)C(=O)O","InChI=1S/C7H7N3O3/c8-4-1-2-9-3-5(4)10-6(11)7(12)13/h1-3H,(H2,8,9)(H,10,11)(H,12,13)","pKa1",8.09,20,,"O5","Approximate",,,,"pyridine, 4-amino-3-carboxyformamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5015","Nc1cc(Cl)ccn1","InChI=1S/C5H5ClN2/c6-4-1-2-8-5(7)3-4/h1-3H,(H2,7,8)","pKaH1",5.7,20,"C=1.5x10-4M, spectrophotometric titration, I<0.001","O5","Approximate","B20",,,"pyridine, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5016","N#Cc1ccc(N)nc1","InChI=1S/C6H5N3/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,(H2,8,9)","pKaH1",3.41,20,,"O5","Approximate","B88",,,"pyridine, 2-amino-5-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5017","Nc1cc(C(=O)O)nc(C(=O)O)c1","InChI=1S/C7H6N2O4/c8-3-1-4(6(10)11)9-5(2-3)7(12)13/h1-2H,(H2,8,9)(H,10,11)(H,12,13)","pKaH1",1.8,22,"C=0.001M, I=0.1(NaClO4)","E3bg","Uncertain","B54",,,"pyridine, 4-amino-2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5017","Nc1cc(C(=O)O)nc(C(=O)O)c1","InChI=1S/C7H6N2O4/c8-3-1-4(6(10)11)9-5(2-3)7(12)13/h1-2H,(H2,8,9)(H,10,11)(H,12,13)","pKa1",9.19,22,"C=0.001M, I=0.1(NaClO4)","E3bg","Uncertain","B54",,,"pyridine, 4-amino-2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5018","Nc1ncc(Cl)cc1Cl","InChI=1S/C5H4Cl2N2/c6-3-1-4(7)5(8)9-2-3/h1-2H,(H2,8,9)","pKaH1",2.75,20,,"O5","Approximate","B88",,,"pyridine, 2-amino-3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5019","Nc1cc(Cl)nc(Cl)c1","InChI=1S/C5H4Cl2N2/c6-4-1-3(8)2-5(7)9-4/h1-2H,(H2,8,9)","pKaH1",1.17,,"No details",,,"R27",,,"pyridine, 4-amino-2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5020","Nc1cnc(Cl)cc1Cl","InChI=1S/C5H4Cl2N2/c6-3-1-5(7)9-2-4(3)8/h1-2H,8H2","pKaH1",0.73,20,"C=4x10-5M","O6","Approximate","B15",,,"pyridine, 5-amino-2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5021","Cn1cccc(N)c1=O","InChI=1S/C6H8N2O/c1-8-4-2-3-5(7)6(8)9/h2-4H,7H2,1H3","pKaH1",2.94,20,"C=2x10-5M, I=0.01","O5","Approximate","B26",,,"pyridine, 3-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5022","Cn1ccc(=O)c(N)c1","InChI=1S/C6H8N2O/c1-8-3-2-6(9)5(7)4-8/h2-4H,7H2,1H3","pKaH1",3.88,20,"C=5x10-5M, I=0.01","O5","Approximate","B26",,,"pyridine, 3-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5022","Cn1ccc(=O)c(N)c1","InChI=1S/C6H8N2O/c1-8-3-2-6(9)5(7)4-8/h2-4H,7H2,1H3","pKaH2",-0.17,20,"C=5x10-5M, Ho scale","O6","Uncertain","B26",,,"pyridine, 3-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5022","Cn1ccc(=O)c(N)c1","InChI=1S/C6H8N2O/c1-8-3-2-6(9)5(7)4-8/h2-4H,7H2,1H3","pKaH1",3.91,"not stated","C=0.016M","E3bg","Uncertain","J12",,,"pyridine, 3-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5023","Cn1cc(N)ccc1=O","InChI=1S/C6H8N2O/c1-8-4-5(7)2-3-6(8)9/h2-4H,7H2,1H3","pKaH1",3.8,20,"C=4x10-5M, I=0.01","O5","Approximate","B26",,,"pyridine, 5-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5024","Cn1c(N)cccc1=O","InChI=1S/C6H8N2O/c1-8-5(7)3-2-4-6(8)9/h2-4H,7H2,1H3","pKaH1",2.09,20,"C=4x10-5M","O5, O6","Approximate","B26",,,"pyridine, 6-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5024","Cn1c(N)cccc1=O","InChI=1S/C6H8N2O/c1-8-5(7)3-2-4-6(8)9/h2-4H,7H2,1H3","pKaH2",-6.25,20,"C=4x10-5M, in aq. H2SO4 solutions, Ho scale","O6","Uncertain","B26",,,"pyridine, 6-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5025","Nc1c[nH]ccc1=O","InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)","pKaH1",3.84,20,"C=5x10-5M","O5","Approximate","B20",,,"pyridine, 3-amino-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5025","Nc1c[nH]ccc1=O","InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)","pKa1",11.38,20,"C=5x10-5M, I=0.01, butylamine buffers","O5","Approximate","B20",,,"pyridine, 3-amino-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5025","Nc1c[nH]ccc1=O","InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)","pKaH(dicat)",0.04,20,"In aq. HCl solutions","O6","Approximate","B20",,,"pyridine, 3-amino-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5025","Nc1c[nH]ccc1=O","InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)","pKaH1",3.86,"not_stated","C=0.033M","E3bg","Uncertain","J12",,,"pyridine, 3-amino-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5025","Nc1c[nH]ccc1=O","InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)","pKa1",11.27,"not_stated","C=0.033M","E3bg","Uncertain","J12",,,"pyridine, 3-amino-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5026","CCOC(=O)c1cccnc1N","InChI=1S/C8H10N2O2/c1-2-12-8(11)6-4-3-5-10-7(6)9/h3-5H,2H2,1H3,(H2,9,10)","pKaH1",4.73,"not_stated","C=0.005M","E3bg","Uncertain","H38",,,"pyridine, 2-amino-3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5027","CCOC(=O)c1ccnc(N)c1","InChI=1S/C8H10N2O2/c1-2-12-8(11)6-3-4-10-7(9)5-6/h3-5H,2H2,1H3,(H2,9,10)","pKaH1",5.25,"not_stated","C=0.005M","E3bg","Uncertain","H38",,,"pyridine, 2-amino-4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5030","NCCc1ccccn1","InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2","pKaH1",9.59,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","L1",,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5030","NCCc1ccccn1","InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2","pKaH2",3.92,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","L1",,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5031","NCCNCCc1ccccn1","InChI=1S/C9H15N3/c10-5-8-11-7-4-9-3-1-2-6-12-9/h1-3,6,11H,4-5,7-8,10H2","pKaH1",9.51,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","L1",,,"pyridine, 2-(2-aminoethylamino)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5031","NCCNCCc1ccccn1","InChI=1S/C9H15N3/c10-5-8-11-7-4-9-3-1-2-6-12-9/h1-3,6,11H,4-5,7-8,10H2","pKaH2",6.59,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","L1",,,"pyridine, 2-(2-aminoethylamino)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5031","NCCNCCc1ccccn1","InChI=1S/C9H15N3/c10-5-8-11-7-4-9-3-1-2-6-12-9/h1-3,6,11H,4-5,7-8,10H2","pKaH3",3.5,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","L1",,,"pyridine, 2-(2-aminoethylamino)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5032","NCCNCCc1cccnc1","InChI=1S/C9H15N3/c10-4-7-11-6-3-9-2-1-5-12-8-9/h1-2,5,8,11H,3-4,6-7,10H2","pKaH1",9.78,25,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","W1",,,"pyridine, 3-(2-aminoethylamino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5032","NCCNCCc1cccnc1","InChI=1S/C9H15N3/c10-4-7-11-6-3-9-2-1-5-12-8-9/h1-2,5,8,11H,3-4,6-7,10H2","pKaH2",6.76,25,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","W1",,,"pyridine, 3-(2-aminoethylamino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5032","NCCNCCc1cccnc1","InChI=1S/C9H15N3/c10-4-7-11-6-3-9-2-1-5-12-8-9/h1-2,5,8,11H,3-4,6-7,10H2","pKaH3",4.61,25,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","W1",,,"pyridine, 3-(2-aminoethylamino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5033","NCCNCc1ccccn1","InChI=1S/C8H13N3/c9-4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,4,6-7,9H2","pKaH1",9.54,25,"I=0.1(KNO3)., concentration constants","E3bg","Approximate","R22",,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5033","NCCNCc1ccccn1","InChI=1S/C8H13N3/c9-4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,4,6-7,9H2","pKaH2",5.91,25,"I=0.1(KNO3)., concentration constants","E3bg","Approximate","R22",,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5033","NCCNCc1ccccn1","InChI=1S/C8H13N3/c9-4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,4,6-7,9H2","pKaH3",1.84,25,"I=0.1(KNO3)., concentration constants","E3bg","Uncertain","R22",,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5033","NCCNCc1ccccn1","InChI=1S/C8H13N3/c9-4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,4,6-7,9H2","pKaH1",9.78,20,"I=0.1(KCl), , C=0.01, ""mixed"" constants","E3ag","Approximate","H46",,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5033","NCCNCc1ccccn1","InChI=1S/C8H13N3/c9-4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,4,6-7,9H2","pKaH2",5.74,20,"I=0.1(KCl), , C=0.01, ""mixed"" constants","E3ag","Approximate","H46",,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5033","NCCNCc1ccccn1","InChI=1S/C8H13N3/c9-4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,4,6-7,9H2","pKaH3",2.33,20,"I=0.1(KCl), , C=0.01, ""mixed"" constants","E3ag","Approximate","H46",,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5034","NCCNCc1cccnc1","InChI=1S/C8H13N3/c9-3-5-11-7-8-2-1-4-10-6-8/h1-2,4,6,11H,3,5,7,9H2","pKaH1",9.64,20,"I=0.1(KCl), C=0.01, ""mixed"" constants","E3ag","Approximate","H46",,,"pyridine, 3-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5034","NCCNCc1cccnc1","InChI=1S/C8H13N3/c9-3-5-11-7-8-2-1-4-10-6-8/h1-2,4,6,11H,3,5,7,9H2","pKaH2",5.99,20,"I=0.1(KCl), C=0.01, ""mixed"" constants","E3ag","Approximate","H46",,,"pyridine, 3-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5034","NCCNCc1cccnc1","InChI=1S/C8H13N3/c9-3-5-11-7-8-2-1-4-10-6-8/h1-2,4,6,11H,3,5,7,9H2","pKaH3",3.31,20,"I=0.1(KCl), C=0.01, ""mixed"" constants","E3ag","Approximate","H46",,,"pyridine, 3-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5035","NCCNCc1ccncc1","InChI=1S/C8H13N3/c9-3-6-11-7-8-1-4-10-5-2-8/h1-2,4-5,11H,3,6-7,9H2","pKaH1",9.6,20,"I=0.1(KCl), C=0.01, ""mixed"" constants","E3ag","Approximate","H46",,,"pyridine, 4-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5035","NCCNCc1ccncc1","InChI=1S/C8H13N3/c9-3-6-11-7-8-1-4-10-5-2-8/h1-2,4-5,11H,3,6-7,9H2","pKaH2",5.81,20,"I=0.1(KCl), C=0.01, ""mixed"" constants","E3ag","Approximate","H46",,,"pyridine, 4-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5035","NCCNCc1ccncc1","InChI=1S/C8H13N3/c9-3-6-11-7-8-1-4-10-5-2-8/h1-2,4-5,11H,3,6-7,9H2","pKaH3",3.44,20,"I=0.1(KCl), C=0.01, ""mixed"" constants","E3ag","Approximate","H46",,,"pyridine, 4-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5036","Nc1cc(O)ccn1","InChI=1S/C5H6N2O/c6-5-3-4(8)1-2-7-5/h1-3H,(H3,6,7,8)","pKaH2",-6.58,20,"C=2x10-5M, in aq. H2SO4 solutions +Ho scale","O6","Uncertain","B26",,,"pyridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5036","Nc1cc(O)ccn1","InChI=1S/C5H6N2O/c6-5-3-4(8)1-2-7-5/h1-3H,(H3,6,7,8)","pKaH1",5.04,20,"C=2-4x10-5M, I=0.01","O5","Approximate","B26",,,"pyridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5036","Nc1cc(O)ccn1","InChI=1S/C5H6N2O/c6-5-3-4(8)1-2-7-5/h1-3H,(H3,6,7,8)","pKa1",10.69,20,"C=2-4x10-5M, I=0.01","O5","Approximate","B26",,,"pyridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5037","Nc1cccc(O)n1","InChI=1S/C5H6N2O/c6-4-2-1-3-5(8)7-4/h1-3H,(H3,6,7,8)","pKaH2",-6.12,20,"C=4x10-5M, - in aq. H2SO4 solutions, Ho scale","O6","Uncertain","B26",,,"pyridine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5037","Nc1cccc(O)n1","InChI=1S/C5H6N2O/c6-4-2-1-3-5(8)7-4/h1-3H,(H3,6,7,8)","pKaH1",2.32,20,"C=3x10-5M, I=0.01","O5","Approximate","B26",,,"pyridine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5037","Nc1cccc(O)n1","InChI=1S/C5H6N2O/c6-4-2-1-3-5(8)7-4/h1-3H,(H3,6,7,8)","pKa1",11.38,20,"C=3x10-5M, I=0.01","O5","Approximate","B26",,,"pyridine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5038","Nc1cccnc1O","InChI=1S/C5H6N2O/c6-4-2-1-3-7-5(4)8/h1-3H,6H2,(H,7,8)","pKaH2",-3.6,20,"Material unstable in strong H2SO4 solutions","O6","Very uncertain","B26",,,"pyridine, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5038","Nc1cccnc1O","InChI=1S/C5H6N2O/c6-4-2-1-3-7-5(4)8/h1-3H,6H2,(H,7,8)","pKaH1",2.78,20,"C=5x10-5M, I=0.01","O5","Approximate","B26",,,"pyridine, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5038","Nc1cccnc1O","InChI=1S/C5H6N2O/c6-4-2-1-3-7-5(4)8/h1-3H,6H2,(H,7,8)","pKa1",12.57,20,"C=4x10-5M, in aq. KOH solutions","O7","Approximate","B26",,,"pyridine, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"KOH" +"perrin_supp5039","Nc1cnccc1O","InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)","pKaH2",0.04,20,"C=2x10-5M, Ho scale","O6","Approximate","B26",,,"pyridine, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5039","Nc1cnccc1O","InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)","pKaH1",3.84,20,"C=5x10-5M, I=0.01","O5","Approximate","B26",,,"pyridine, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5039","Nc1cnccc1O","InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)","pKa1",11.38,20,"C=5x10-5M, I=0.01","O5","Approximate","B26",,,"pyridine, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5040","Nc1ccnc(O)c1","InChI=1S/C5H6N2O/c6-4-1-2-7-5(8)3-4/h1-3H,(H3,6,7,8)","pKaH2",-5.14,20,"C=3x10-5M in aq. H2SO4 solutions, Ho scale","O6","Uncertain","B26",,,"pyridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5040","Nc1ccnc(O)c1","InChI=1S/C5H6N2O/c6-4-1-2-7-5(8)3-4/h1-3H,(H3,6,7,8)","pKaH1",2.65,20,"C=2x10-5M, I=0.01","O5","Approximate","B26",,,"pyridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5040","Nc1ccnc(O)c1","InChI=1S/C5H6N2O/c6-4-1-2-7-5(8)3-4/h1-3H,(H3,6,7,8)","pKa1",13.54,20,"C=3x10-5M, in aq. NaOH solutions","O7","Approximate","B26",,,"pyridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"NaOH" +"perrin_supp5041","Nc1ccc(O)nc1","InChI=1S/C5H6N2O/c6-4-1-2-5(8)7-3-4/h1-3H,6H2,(H,7,8)","pKaH2",-0.61,20,"C=4x10-5M, Ho scale","O6","Uncertain","B26",,,"pyridine, 5-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5041","Nc1ccc(O)nc1","InChI=1S/C5H6N2O/c6-4-1-2-5(8)7-3-4/h1-3H,6H2,(H,7,8)","pKaH1",3.77,20,"C=4x10-5M, I=0.01","O5","Approximate","B26",,,"pyridine, 5-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5041","Nc1ccc(O)nc1","InChI=1S/C5H6N2O/c6-4-1-2-5(8)7-3-4/h1-3H,6H2,(H,7,8)","pKa1",11.65,20,"C=4x10-5M, I=0.01","O5","Approximate","B26",,,"pyridine, 5-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5042","Nc1cnccc1S","InChI=1S/C5H6N2S/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)","pKaH1",1.6,20,"C=3x10-5M, in aq. HCl solutions +Ho scale","O6","Approximate","B20",,,"pyridine, 3-amino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5042","Nc1cnccc1S","InChI=1S/C5H6N2S/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)","pKa1",9.22,20,"C=3x10-5M, I=0.01","O5","Approximate","B20",,,"pyridine, 3-amino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5043","COc1ccnc(N)c1","InChI=1S/C6H8N2O/c1-9-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)","pKaH1",7.62,20,"C=3x10-5M, I=0.01","O5","Approximate","B26",,,"pyridine, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5043","COc1ccnc(N)c1","InChI=1S/C6H8N2O/c1-9-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)","pKaH2",-6.94,20,"C=3x10-5M in aq. H2SO4 solutions, Ho scale","O6","Uncertain","B26",,,"pyridine, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5044","COc1cccc(N)n1","InChI=1S/C6H8N2O/c1-9-6-4-2-3-5(7)8-6/h2-4H,1H3,(H2,7,8)","pKaH1",4.64,20,"C=5x10-5M, I=0.01","O5","Approximate","B26",,,"pyridine, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5044","COc1cccc(N)n1","InChI=1S/C6H8N2O/c1-9-6-4-2-3-5(7)8-6/h2-4H,1H3,(H2,7,8)","pKaH2",-7.2,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","B26",,,"pyridine, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5045","COc1ncccc1N","InChI=1S/C6H8N2O/c1-9-6-5(7)3-2-4-8-6/h2-4H,7H2,1H3","pKaH1",3.35,20,"C=5x10-5M, I=0.01","O5","Approximate","B26",,,"pyridine, 3-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5045","COc1ncccc1N","InChI=1S/C6H8N2O/c1-9-6-5(7)3-2-4-8-6/h2-4H,7H2,1H3","pKaH2",-0.96,20,"C=5x10-5M, Ho scale","O6","Uncertain","B26",,,"pyridine, 3-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5046","COc1ccncc1N","InChI=1S/C6H8N2O/c1-9-6-2-3-8-4-5(6)7/h2-4H,7H2,1H3","pKaH1",7.3,20,"C=10-4M, I=0.01","O5","Approximate","B26",,,"pyridine, 3-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5046","COc1ccncc1N","InChI=1S/C6H8N2O/c1-9-6-2-3-8-4-5(6)7/h2-4H,7H2,1H3","pKaH2",-0.62,20,"C=10-4M, Ho scale","O6","Uncertain","B26",,,"pyridine, 3-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5046","COc1ccncc1N","InChI=1S/C6H8N2O/c1-9-6-2-3-8-4-5(6)7/h2-4H,7H2,1H3","pKaH1",7.52,"not stated","C=0.016M","E3bg","Uncertain","J12",,,"pyridine, 3-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5047","COc1cc(N)ccn1","InChI=1S/C6H8N2O/c1-9-6-4-5(7)2-3-8-6/h2-4H,1H3,(H2,7,8)","pKaH1",7.05,20,"C=5x10-5M, I=0.01","O5","Approximate","B26",,,"pyridine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5047","COc1cc(N)ccn1","InChI=1S/C6H8N2O/c1-9-6-4-5(7)2-3-8-6/h2-4H,1H3,(H2,7,8)","pKaH2",-5.86,20,"C=5x10-5M, in aq. H2SO4 solutions, Ho scale","O6","Uncertain","B26",,,"pyridine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5048","COc1ccc(N)cn1","InChI=1S/C6H8N2O/c1-9-6-3-2-5(7)4-8-6/h2-4H,7H2,1H3","pKaH1",4.28,20,"C=3x10-4M, I=0.01","O5","Approximate","B26",,,"pyridine, 5-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5048","COc1ccc(N)cn1","InChI=1S/C6H8N2O/c1-9-6-3-2-5(7)4-8-6/h2-4H,7H2,1H3","pKaH2",0.05,20,"C=3x10-5M, Ho scale","O6","Approximate","B26",,,"pyridine, 5-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5049","COC(=O)c1cccnc1N","InChI=1S/C7H8N2O2/c1-11-7(10)5-3-2-4-9-6(5)8/h2-4H,1H3,(H2,8,9)","pKaH1",4.78,"not_stated","C=0.005M","E3bg","Uncertain","H38",,,"pyridine, 2-amino-3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5050","COC(=O)c1ccnc(N)c1","InChI=1S/C7H8N2O2/c1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,1H3,(H2,8,9)","pKaH1",5.21,"not_stated","C=0.005M","E3bg","Uncertain","H38",,,"pyridine, 2-amino-4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5051","NCc1ccccn1","InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2","pKaH1",8.57,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","L1",,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5051","NCc1ccccn1","InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2","pKaH2",2.14,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","L1",,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5051","NCc1ccccn1","InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2","pKaH1",8.79,20,"I=0.1",,"Uncertain","A35",,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5051","NCc1ccccn1","InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2","pKaH2",2.04,20,"I=0.1",,"Uncertain","A35",,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5052","Cc1cccnc1N","InChI=1S/C6H8N2/c1-5-3-2-4-8-6(5)7/h2-4H,1H3,(H2,7,8)","pKaH1",7.48,20,"C=0.005M","O5","Approximate","B70",,,"pyridine, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5052","Cc1cccnc1N","InChI=1S/C6H8N2/c1-5-3-2-4-8-6(5)7/h2-4H,1H3,(H2,7,8)","pKaH2",-7.59,20,"In aq. H2SO4 solutions","O6","Uncertain","B70",,,"pyridine, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5052","Cc1cccnc1N","InChI=1S/C6H8N2/c1-5-3-2-4-8-6(5)7/h2-4H,1H3,(H2,7,8)","pKaH1",7.2,"not_stated","C=0.005M","E3bg","Uncertain","H38",,,"pyridine, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5053","Cc1ccnc(N)c1","InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)","pKaH1",7.38,"not_stated","C=0.005M","E3bg","Approximate","H38",,,"pyridine, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5054","Cc1ccc(N)nc1","InChI=1S/C6H8N2/c1-5-2-3-6(7)8-4-5/h2-4H,1H3,(H2,7,8)","pKaH1",7.46,20,"In aq. H2SO4 solutions","O5","Approximate","B70",,,"pyridine, 2-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5054","Cc1ccc(N)nc1","InChI=1S/C6H8N2/c1-5-2-3-6(7)8-4-5/h2-4H,1H3,(H2,7,8)","pKaH2",-6.8,20,"In aq. H2SO4 solutions","O6","Uncertain","B70",,,"pyridine, 2-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5055","CNc1ccncc1N","InChI=1S/C6H9N3/c1-8-6-2-3-9-4-5(6)7/h2-4H,7H2,1H3,(H,8,9)","pKaH1",9.57,20,"C=4x10-5M","O5","Approximate","B15",,,"pyridine, 3-amino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5055","CNc1ccncc1N","InChI=1S/C6H9N3/c1-8-6-2-3-9-4-5(6)7/h2-4H,7H2,1H3,(H,8,9)","pKaH2",0.38,20,"C=4x10-5M","O6","Approximate","B15",,,"pyridine, 3-amino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5056","CNc1cnccc1N","InChI=1S/C6H9N3/c1-8-6-4-9-3-2-5(6)7/h2-4,8H,1H3,(H2,7,9)","pKaH1",9.37,20,"C=4x10-5M -","O5","Approximate","B15",,,"pyridine, 4-amino-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5056","CNc1cnccc1N","InChI=1S/C6H9N3/c1-8-6-4-9-3-2-5(6)7/h2-4,8H,1H3,(H2,7,9)","pKaH2",0.12,20,"C=4x10-5M","O6","Approximate","B15",,,"pyridine, 4-amino-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5057","Cc1cc([N+](=O)[O-])cnc1N","InChI=1S/C6H7N3O2/c1-4-2-5(9(10)11)3-8-6(4)7/h2-3H,1H3,(H2,7,8)","pKaH1",3.58,20,,"O5","Approximate","B70",,,"pyridine, 2-amino-3-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5058","Cc1cnc(N)c([N+](=O)[O-])c1","InChI=1S/C6H7N3O2/c1-4-2-5(9(10)11)6(7)8-3-4/h2-3H,1H3,(H2,7,8)","pKaH1",2.98,20,,"O5","Approximate","B70",,,"pyridine, 2-amino-5-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5059","CSc1ccc(N)cn1","InChI=1S/C6H8N2S/c1-9-6-3-2-5(7)4-8-6/h2-4H,7H2,1H3","pKaH1",3.03,20,"C=1.6x10-5M, spectrophotometric titration","O5","Approximate","B20",,,"pyridine, 5-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5059","CSc1ccc(N)cn1","InChI=1S/C6H8N2S/c1-9-6-3-2-5(7)4-8-6/h2-4H,7H2,1H3","pKaH2",-0.58,20,"Ho scale, aq. HCl solutions","O6","Uncertain","B20",,,"pyridine, 5-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5060","Nc1ncccc1[N+](=O)[O-]","InChI=1S/C5H5N3O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H,(H2,6,7)","pKaH1",2.33,20,,"O5","Approximate","B88",,,"pyridine, 2-amino-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5061","Nc1ccc([N+](=O)[O-])cn1","InChI=1S/C5H5N3O2/c6-5-2-1-4(3-7-5)8(9)10/h1-3H,(H2,6,7)","pKaH1",2.78,20,,"O5","Approximate","B88",,,"pyridine, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5062","Nc1ccncc1[N+](=O)[O-]","InChI=1S/C5H5N3O2/c6-4-1-2-7-3-5(4)8(9)10/h1-3H,(H2,6,7)","pKaH1",5.04,20,"C=4x10-5M","O5","Approximate","B15",,,"pyridine, 4-amino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5063","NCCCNCCc1ccccn1","InChI=1S/C10H17N3/c11-6-3-7-12-9-5-10-4-1-2-8-13-10/h1-2,4,8,12H,3,5-7,9,11H2","pKaH1",10.21,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","R22",,,"pyridine, 2-(aminopropylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5063","NCCCNCCc1ccccn1","InChI=1S/C10H17N3/c11-6-3-7-12-9-5-10-4-1-2-8-13-10/h1-2,4,8,12H,3,5-7,9,11H2","pKaH2",8.24,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","R22",,,"pyridine, 2-(aminopropylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5063","NCCCNCCc1ccccn1","InChI=1S/C10H17N3/c11-6-3-7-12-9-5-10-4-1-2-8-13-10/h1-2,4,8,12H,3,5-7,9,11H2","pKaH3",3.7,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","R22",,,"pyridine, 2-(aminopropylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5064","NCCCNCc1ccccn1","InChI=1S/C9H15N3/c10-5-3-6-11-8-9-4-1-2-7-12-9/h1-2,4,7,11H,3,5-6,8,10H2","pKaH1",10.09,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","R22",,,"pyridine, 2-(aminopropylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5064","NCCCNCc1ccccn1","InChI=1S/C9H15N3/c10-5-3-6-11-8-9-4-1-2-7-12-9/h1-2,4,7,11H,3,5-6,8,10H2","pKaH2",7.5,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","R22",,,"pyridine, 2-(aminopropylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5064","NCCCNCc1ccccn1","InChI=1S/C9H15N3/c10-5-3-6-11-8-9-4-1-2-7-12-9/h1-2,4,7,11H,3,5-6,8,10H2","pKaH3",2.1,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","R22",,,"pyridine, 2-(aminopropylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5065","O=C(c1ccccc1)c1cccnc1","InChI=1S/C12H9NO/c14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11/h1-9H","pKaH1",3.18,25,"I=0.005 to 0.025","O1, R4","Approximate","F5",,,"pyridine, 3-benzoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5066","O=C(c1ccccc1)c1ccncc1","InChI=1S/C12H9NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-9H","pKaH1",3.35,25,"I=0.005 to 0.025","O1, R4","Approximate","F5",,,"pyridine, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5067","c1ccc(Cc2ccncc2)cc1","InChI=1S/C12H11N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-9H,10H2","pKaH1",5.59,25,"I=0.005 to 0.025","O1, R4","Approximate","F5",,,"pyridine, 4-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5068","CCOC(=O)c1cnc(C)c(C(=O)OCC)c1","InChI=1S/C12H15NO4/c1-4-16-11(14)9-6-10(8(3)13-7-9)12(15)17-5-2/h6-7H,4-5H2,1-3H3","pKaH1",-2.56,20,"In aq. H2SO4 solutions","O6","Uncertain","G22",,,"pyridine, 3,5-bis(ethoxycarbonyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5068","CCOC(=O)c1cnc(C)c(C(=O)OCC)c1","InChI=1S/C12H15NO4/c1-4-16-11(14)9-6-10(8(3)13-7-9)12(15)17-5-2/h6-7H,4-5H2,1-3H3","pKa1",9.07,20,"In borate buffers, I=0.01","O5","Approximate","G22",,,"pyridine, 3,5-bis(ethoxycarbonyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5069","CCOC(=O)C1=CC=CC(C(=O)OCC)N1C","InChI=1S/C12H17NO4/c1-4-16-11(14)9-7-6-8-10(13(9)3)12(15)17-5-2/h6-9H,4-5H2,1-3H3","pKaH1",1.29,20,"In aq. H2SO4 solutions","O6","Approximate","G22",,,"pyridine, 2,6-bis(ethoxycarbonyl)-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5070","c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1","InChI=1S/C18H18N4/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18/h1-12H,13-15H2","pKaH1",6.17,20,"I=0.1",,"Uncertain","A35",,,"pyridine, 2-[bis(2-pyridylmethyl)]aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5070","c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1","InChI=1S/C18H18N4/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18/h1-12H,13-15H2","pKaH2",4.35,20,"I=0.1",,"Uncertain","A35",,,"pyridine, 2-[bis(2-pyridylmethyl)]aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5070","c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1","InChI=1S/C18H18N4/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18/h1-12H,13-15H2","pKaH3",2.55,20,"I=0.1",,"Uncertain","A35",,,"pyridine, 2-[bis(2-pyridylmethyl)]aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5071","c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1","InChI=1S/C19H21N5/c1-3-10-22-16(6-1)12-20-14-18-8-5-9-19(24-18)15-21-13-17-7-2-4-11-23-17/h1-11,20-21H,12-15H2","pKaH1",7.55,25,"I=0.1(KCl), I=0.001M. fHCl=0.796, concentration constants","E3bg","Approximate","G34",,,"pyridine, 2,6-bis(2-pyridylmethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5071","c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1","InChI=1S/C19H21N5/c1-3-10-22-16(6-1)12-20-14-18-8-5-9-19(24-18)15-21-13-17-7-2-4-11-23-17/h1-11,20-21H,12-15H2","pKaH2",6.86,25,"I=0.1(KCl), I=0.001M. fHCl=0.796, concentration constants","E3bg","Approximate","G34",,,"pyridine, 2,6-bis(2-pyridylmethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5072","Brc1cccnc1","InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H","pKaH1",2.85,25,"I=0.005 to 0.025","O1, R4","Approximate","F5",,,"pyridine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5073","Brc1ccncc1","InChI=1S/C5H4BrN/c6-5-1-3-7-4-2-5/h1-4H","pKaH1",3.75,25,"I=0.005 to 0.025","O1, R4","Approximate","F5",,,"pyridine, 4-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5074","O=c1[nH]cccc1Br","InChI=1S/C5H4BrNO/c6-4-2-1-3-7-5(4)8/h1-3H,(H,7,8)","pKaH1",-2.15,20,"In aq. H2SO4 solutions","O6","Uncertain","S45",,,"pyridine, 3-bromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5074","O=c1[nH]cccc1Br","InChI=1S/C5H4BrNO/c6-4-2-1-3-7-5(4)8/h1-3H,(H,7,8)","pKa1",10.42,20,"In aq. H2SO4 solutions","E3bg","Approximate","S45",,,"pyridine, 3-bromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5075","O=c1ccc(Br)c[nH]1","InChI=1S/C5H4BrNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)","pKaH1",-0.06,20,"In aq. H2SO4 solutions","O6","Uncertain","S45",,,"pyridine, 5-bromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5075","O=c1ccc(Br)c[nH]1","InChI=1S/C5H4BrNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)","pKa1",10.03,20,"In aq. H2SO4 solutions","E3bg","Approximate","S45",,,"pyridine, 5-bromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5076","COc1cncc(Br)c1","InChI=1S/C6H6BrNO/c1-9-6-2-5(7)3-8-4-6/h2-4H,1H3","pKaH1",2.6,25,"C=0.005 – 0.025","O1,R4","Approximate","F5",,,"pyridine, 3-bromo-5-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5077","COc1ccc(Br)cn1","InChI=1S/C6H6BrNO/c1-9-6-3-2-5(7)4-8-6/h2-4H,1H3","pKaH1",1.14,20,,"O6","Approximate","S45",,,"pyridine, 5-bromo-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5078","CC(C)(C)c1ccccn1","InChI=1S/C9H13N/c1-9(2,3)8-6-4-5-7-10-8/h4-7H,1-3H3","pKaH1",5.9,24,"Solution contained 2% methanol","O5","Uncertain","M3",,,"pyridine, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"2% methanol" +"perrin_supp5079","O=C(O)c1ccccn1","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","pKa1",5.23,20,"I=0.1(NaNO3)","E3bg","Approximate","A33",,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5080","O=C(O)c1cccnc1","InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)","pKa1",4.76,25,"I=0.005 – 0.025","O1, R4","Approximate","F5",,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5081","O=C(O)c1ccncc1","InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)","pKa1",4.9,25,"I=0.005 – 0.025","O1, R4","Approximate","F5",,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5082","Cc1cccc(C(=O)O)n1","InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)","pKa1",5.95,20,"I=0.1(NaNO3)","E3bg","Approximate","A33",,,"pyridine, 2-carboxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5083","Clc1cccnc1","InChI=1S/C5H4ClN/c6-5-2-1-3-7-4-5/h1-4H","pKaH1",2.81,25,"I=0.005 – 0.025","O1, R4","Approximate","F5",,,"pyridine, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5084","Clc1ccncc1","InChI=1S/C5H4ClN/c6-5-1-3-7-4-2-5/h1-4H","pKaH1",3.83,25,"I=0.005 – 0.025","O1, R4","Approximate","F5",,,"pyridine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5085","Cn1cc(Cl)ccc1=N","InChI=1S/C6H7ClN2/c1-9-4-5(7)2-3-6(9)8/h2-4,8H,1H3","pKaH1",12.3,20,,"O7","Approximate","B88",,,"pyridine, 5-chloro-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5086","Cn1ccc(=O)cc1Cl","InChI=1S/C6H6ClNO/c1-8-3-2-5(9)4-6(8)7/h2-4H,1H3","pKaH1",2.27,20,"In aq. H2SO4 solutions","O6","Approximate","K14",,,"pyridine, 2-chloro-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5087","Cn1c(Cl)cccc1=O","InChI=1S/C6H6ClNO/c1-8-5(7)3-2-4-6(8)9/h2-4H,1H3","pKaH1",-0.33,20,"In aq. H2SO4 solutions","O6","Uncertain","K14",,,"pyridine, 6-chloro-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5088","O=c1[nH]cccc1Cl","InChI=1S/C5H4ClNO/c6-4-2-1-3-7-5(4)8/h1-3H,(H,7,8)","pKaH1",-2.03,20,"In aq. H2SO4 solutions","O6","Uncertain","S45",,,"pyridine, 3-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5088","O=c1[nH]cccc1Cl","InChI=1S/C5H4ClNO/c6-4-2-1-3-7-5(4)8/h1-3H,(H,7,8)","pKa1",10.4,20,"In aq. H2SO4 solutions","E3bg","Approximate","S45",,,"pyridine, 3-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5089","O=c1ccc(Cl)c[nH]1","InChI=1S/C5H4ClNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)","pKaH1",-0.07,20,"In aq. H2SO4 solutions","O6","Uncertain","S45",,,"pyridine, 5-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5089","O=c1ccc(Cl)c[nH]1","InChI=1S/C5H4ClNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)","pKa1",9.87,20,"In aq. H2SO4 solutions","E3bg","Approximate","S45",,,"pyridine, 5-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5090","O=c1cccc(Cl)[nH]1","InChI=1S/C5H4ClNO/c6-4-2-1-3-5(8)7-4/h1-3H,(H,7,8)","pKaH1",-0.18,20,"In aq. H2SO4 solutions","O6","Uncertain","K14",,,"pyridine, 6-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5090","O=c1cccc(Cl)[nH]1","InChI=1S/C5H4ClNO/c6-4-2-1-3-5(8)7-4/h1-3H,(H,7,8)","pKa1",2.7,20,"In aq. H2SO4 solutions","E3bg","Uncertain","K14",,,"pyridine, 6-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5091","Oc1ccnc(Cl)c1","InChI=1S/C5H4ClNO/c6-5-3-4(8)1-2-7-5/h1-3H,(H,7,8)","pKaH1",2.07,20,"In aq. H2SO4 solutions","O6","Approximate","K14",,,"pyridine, 2-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5091","Oc1ccnc(Cl)c1","InChI=1S/C5H4ClNO/c6-5-3-4(8)1-2-7-5/h1-3H,(H,7,8)","pKa1",6.84,20,"In aq. H2SO4 solutions","O5","Approximate","K14",,,"pyridine, 2-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5092","Oc1ccc(Cl)cn1","InChI=1S/C5H4ClNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)","pKaH1",0.01,20,,"O6","Approximate","B88",,,"pyridine, 5-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5092","Oc1ccc(Cl)cn1","InChI=1S/C5H4ClNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)","pKa1",10.03,20,,"O5","Approximate","B88",,,"pyridine, 5-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5093","COc1ccnc(Cl)c1","InChI=1S/C6H6ClNO/c1-9-5-2-3-8-6(7)4-5/h2-4H,1H3","pKaH1",1.93,20,"In aq. H2SO4 solutions","O6","Approximate","K14",,,"pyridine, 2-chloro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5094","COc1cccc(Cl)n1","InChI=1S/C6H6ClNO/c1-9-6-4-2-3-5(7)8-6/h2-4H,1H3","pKaH1",-0.13,20,"In aq. H2SO4 solutions","O6","Uncertain","K14",,,"pyridine, 2-chloro-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5095","COc1ccc(Cl)cn1","InChI=1S/C6H6ClNO/c1-9-6-3-2-5(7)4-8-6/h2-4H,1H3","pKaH1",1.18,20,,"O6","Approximate","S45",,,"pyridine, 5-chloro-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5096","CNc1ccc(Cl)cn1","InChI=1S/C6H7ClN2/c1-8-6-3-2-5(7)4-9-6/h2-4H,1H3,(H,8,9)","pKaH1",5.11,20,,"O5","Approximate","B88",,,"pyridine, 5-chloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5097","O=[N+]([O-])c1cccnc1Cl","InChI=1S/C5H3ClN2O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H","pKaH1",-2.6,20,,"O6","Uncertain","W19",,,"pyridine, 2-chloro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5098","N#Cc1cccnc1","InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H","pKaH1",1.35,25,,"O1, R4","Approximate","F5",,,"pyridine, 3-cyano-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5099","N#Cc1ccncc1","InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H","pKaH1",1.86,25,"I=0.02 to 0.10","O1, R4","Approximate","F5",,,"pyridine, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5100","Cn1cc(C#N)ccc1=N","InChI=1S/C7H7N3/c1-10-5-6(4-8)2-3-7(10)9/h2-3,5,9H,1H3","pKaH1",10.2,20,,"O5","Uncertain","B88",,,"pyridine, 5-cyano-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5101","Nc1cccnc1N","InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)","pKaH1",6.878,25,"I=0.02 – 2.0(NaClO4)","E3bg","Approximate","N19",,,"pyridine, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5101","Nc1cccnc1N","InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)","pKaH1",6.92,25,"I=0.04","O5","Approximate","N19",,,"pyridine, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5101","Nc1cccnc1N","InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)","pKaH2",-0.5,25,"C=10-4M, I=0.3 – 1.15, extrapolation to I=0","O6","Uncertain","N19",,,"pyridine, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5101","Nc1cccnc1N","InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)","pKaH1",7,25,"C=4x10-5M","O5","Approximate","B15",,,"pyridine, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5101","Nc1cccnc1N","InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)","pKaH2",-0.01,20,"C=4x10-5M","O6","Uncertain","B15",,,"pyridine, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5102","Nc1ccncc1N","InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)","pKaH1",9.14,20,"C=4x10-5M","O5","Approximate","B15",,,"pyridine, 3,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5102","Nc1ccncc1N","InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)","pKaH2",0.49,20,"C=4x10-5M","O6","Approximate","B15",,,"pyridine, 3,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5103","Nc1ccc(Cl)nc1N","InChI=1S/C5H6ClN3/c6-4-2-1-3(7)5(8)9-4/h1-2H,7H2,(H2,8,9)","pKaH1",3.02,20,"C=10-4M","O5","Approximate","B15",,,"pyridine, 2,3-diamino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5103","Nc1ccc(Cl)nc1N","InChI=1S/C5H6ClN3/c6-4-2-1-3(7)5(8)9-4/h1-2H,7H2,(H2,8,9)","pKaH2",-0.91,20,"C=10-4M, in aq. H2SO4 solutions","O6","Uncertain","B15",,,"pyridine, 2,3-diamino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5104","Nc1cnc(Cl)cc1N","InChI=1S/C5H6ClN3/c6-5-1-3(7)4(8)2-9-5/h1-2H,8H2,(H2,7,9)","pKaH1",4.79,20,"C=2.5x10-5M","O5","Approximate","B15",,,"pyridine, 4,5-diamino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5104","Nc1cnc(Cl)cc1N","InChI=1S/C5H6ClN3/c6-5-1-3(7)4(8)2-9-5/h1-2H,8H2,(H2,7,9)","pKaH2",0.08,20,"C=2.5x10-5M","O6","Approximate","B15",,,"pyridine, 4,5-diamino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5105","Nc1ccnc(O)c1N","InChI=1S/C5H7N3O/c6-3-1-2-8-5(9)4(3)7/h1-2H,7H2,(H3,6,8,9)","pKaH2",-0.87,20,"C=4x10-5M. Ho scale","O6","Uncertain","B26",,,"pyridine, 3,4-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5105","Nc1ccnc(O)c1N","InChI=1S/C5H7N3O/c6-3-1-2-8-5(9)4(3)7/h1-2H,7H2,(H3,6,8,9)","pKaH1",4.16,20,"C=4x10-5M I=0.01","O5","Approximate","B26",,,"pyridine, 3,4-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5105","Nc1ccnc(O)c1N","InChI=1S/C5H7N3O/c6-3-1-2-8-5(9)4(3)7/h1-2H,7H2,(H3,6,8,9)","pKa1",13.43,20,"C=4x10-5M. in aq. KOH solutions","O7","Approximate","B26",,,"pyridine, 3,4-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"KOH" +"perrin_supp5106","COc1nccc(N)c1N","InChI=1S/C6H9N3O/c1-10-6-5(8)4(7)2-3-9-6/h2-3H,8H2,1H3,(H2,7,9)","pKaH1",5.68,20,"C=2x10-5M, I=0.01","O5","Approximate","B26",,,"pyridine, 3,4-diamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5106","COc1nccc(N)c1N","InChI=1S/C6H9N3O/c1-10-6-5(8)4(7)2-3-9-6/h2-3H,8H2,1H3,(H2,7,9)","pKaH2",1.06,20,"C=2x10-5M, in aq. Hcl solution, Ho scale","O6","Approximate","B26",,,"pyridine, 3,4-diamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"Hcl" +"perrin_supp5107","Brc1cncc(Br)c1","InChI=1S/C5H3Br2N/c6-4-1-5(7)3-8-2-4/h1-3H","pKaH1",0.82,25,,"O1, R4","Approximate","F5",,,"pyridine, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5108","O=c1[nH]cc(Br)cc1Br","InChI=1S/C5H3Br2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)","pKaH1",-2.45,20,"In aq.H2SO4 solutions","O6","Uncertain","S45",,,"pyridine, 3,5-dibromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"aq.H2SO4" +"perrin_supp5108","O=c1[nH]cc(Br)cc1Br","InChI=1S/C5H3Br2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)","pKa1",8.43,20,"In aq.H2SO4 solutions","E3bg","Approximate","S45",,,"pyridine, 3,5-dibromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"aq.H2SO4" +"perrin_supp5109","COc1ncc(Br)cc1Br","InChI=1S/C6H5Br2NO/c1-10-6-5(8)2-4(7)3-9-6/h2-3H,1H3","pKaH1",-1.5,20,"In aq. H2SO4 solutions","O6","Uncertain","S45",,,"pyridine, 3,5-dibromo-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5110","CC(C)(C)c1cccc(C(C)(C)C)n1","InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3","pKaH1",5.02,24,"Solution contained 2% methanol","O5","Uncertain","M3",,,"pyridine, 2,6-di-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"2% methanol" +"perrin_supp5111","CC(C)(C)c1ccc(S(=O)(=O)O)c(C(C)(C)C)n1","InChI=1S/C13H21NO3S/c1-12(2,3)10-8-7-9(18(15,16)17)11(14-10)13(4,5)6/h7-8H,1-6H3,(H,15,16,17)","pKa1",4.12,25,,"O5","Approximate","E24",,,"pyridine, 2,6-di-t-butyl-3-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5112","O=C(O)c1cccnc1C(=O)O","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKaH1",2.43,,,,,"L9",,,"pyridine, 2,3-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5112","O=C(O)c1cccnc1C(=O)O","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKa1",5.06,,,,,"L9",,,"pyridine, 2,3-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5113","O=C(O)c1ccnc(C(=O)O)c1","InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKa1",2.17,25,,"E3bg","Approximate","O5",,,"pyridine, 2,4-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5113","O=C(O)c1ccnc(C(=O)O)c1","InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKa2",5.17,25,,"E3bg","Approximate","O5",,,"pyridine, 2,4-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5115","O=C(O)c1cccc(C(=O)O)n1","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKaH1",2.16,30,"“Mixed” constants","E3bg","Approximate","T17",,,"pyridine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5115","O=C(O)c1cccc(C(=O)O)n1","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKa1",4.76,30,"“Mixed” constants","E3bg","Approximate","T17",,,"pyridine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5115","O=C(O)c1cccc(C(=O)O)n1","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKaH1",2.1,20,"I=0.1(NaNO3)","E3bg","Approximate","A33",,,"pyridine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5115","O=C(O)c1cccc(C(=O)O)n1","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKa1",4.68,20,"I=0.1(NaNO3)","E3bg","Approximate","A33",,,"pyridine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5116","O=C(O)c1ccncc1C(=O)O","InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKa1",2.63,,,,,"L9",,,"pyridine, 3,4-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5116","O=C(O)c1ccncc1C(=O)O","InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKa2",5.07,,,,,"L9",,,"pyridine, 3,4-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5117","O=C(O)c1cncc(C(=O)O)c1","InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)","pKaH1",1.1,25,,"E3bg","Uncertain","O5",,,"pyridine, 3,5-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5117","O=C(O)c1cncc(C(=O)O)c1","InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)","pKa1",2.72,25,,"E3bg","Approximate","O5",,,"pyridine, 3,5-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","25 (assumed)", +"perrin_supp5117","O=C(O)c1cncc(C(=O)O)c1","InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)","pKa2",4.62,25,,"E3bg","Approximate","O5",,,"pyridine, 3,5-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","25 (assumed)", +"perrin_supp5118","O=C(O)c1cc(Cl)cc(C(=O)O)n1","InChI=1S/C7H4ClNO4/c8-3-1-4(6(10)11)9-5(2-3)7(12)13/h1-2H,(H,10,11)(H,12,13)","pKaH1",1.7,22,"C=0.001M, I=0.1(NaClO4)","E3bg","Uncertain","B54",,,"pyridine, 2,6-dicarboxy-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5118","O=C(O)c1cc(Cl)cc(C(=O)O)n1","InChI=1S/C7H4ClNO4/c8-3-1-4(6(10)11)9-5(2-3)7(12)13/h1-2H,(H,10,11)(H,12,13)","pKa1",3.75,22,"C=0.001M, I=0.1(NaClO4)","E3bg","Uncertain","B54",,,"pyridine, 2,6-dicarboxy-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5119","Cc1nc(C)c(C(=O)O)cc1C(=O)O","InChI=1S/C9H9NO4/c1-4-6(8(11)12)3-7(9(13)14)5(2)10-4/h3H,1-2H3,(H,11,12)(H,13,14)","pKaH1",1.72,25,,"E3bg","Uncertain","O5",,,"pyridine, 3,5-dicarboxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5119","Cc1nc(C)c(C(=O)O)cc1C(=O)O","InChI=1S/C9H9NO4/c1-4-6(8(11)12)3-7(9(13)14)5(2)10-4/h3H,1-2H3,(H,11,12)(H,13,14)","pKa1",2.81,25,,"E3bg","Approximate","O5",,,"pyridine, 3,5-dicarboxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","25 (assumed)", +"perrin_supp5119","Cc1nc(C)c(C(=O)O)cc1C(=O)O","InChI=1S/C9H9NO4/c1-4-6(8(11)12)3-7(9(13)14)5(2)10-4/h3H,1-2H3,(H,11,12)(H,13,14)","pKa2",6.16,25,,"E3bg","Approximate","O5",,,"pyridine, 3,5-dicarboxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","25 (assumed)", +"perrin_supp5120","CN(C)c1cc(C(=O)O)nc(C(=O)O)c1","InChI=1S/C9H10N2O4/c1-11(2)5-3-6(8(12)13)10-7(4-5)9(14)15/h3-4H,1-2H3,(H,12,13)(H,14,15)","pKaH1",1.5,22,"C=0.001M, I=0.1(NaClO4)","E3bg","Uncertain","B54",,,"pyridine, 2,6-dicarboxy-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5120","CN(C)c1cc(C(=O)O)nc(C(=O)O)c1","InChI=1S/C9H10N2O4/c1-11(2)5-3-6(8(12)13)10-7(4-5)9(14)15/h3-4H,1-2H3,(H,12,13)(H,14,15)","pKa1",9.77,22,"C=0.001M, I=0.1(NaClO4)","E3bg","Uncertain","B54",,,"pyridine, 2,6-dicarboxy-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5121","O=C(O)c1cc(O)cc(C(=O)O)n1","InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)","pKa1",1.9,22,"C=0.001M, I=0.1(NaClO4)","E3bg","Uncertain","B54",,,"pyridine, 2,6-dicarboxy-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5121","O=C(O)c1cc(O)cc(C(=O)O)n1","InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)","pKa2",3.18,22,"C=0.001M, I=0.1(NaClO4)","E3bg","Uncertain","B54",,,"pyridine, 2,6-dicarboxy-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5121","O=C(O)c1cc(O)cc(C(=O)O)n1","InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)","pKa3",10.85,22,"C=0.001M, I=0.1(NaClO4)","E3bg","Uncertain","B54",,,"pyridine, 2,6-dicarboxy-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5122","CNc1cc(C(=O)O)nc(C(=O)O)c1","InChI=1S/C8H8N2O4/c1-9-4-2-5(7(11)12)10-6(3-4)8(13)14/h2-3H,1H3,(H,9,10)(H,11,12)(H,13,14)","pKaH1",1.3,22,"C=0.001M, I=0.1(NaClO4)","E3bg","Uncertain","B54",,,"pyridine, 2,6-dicarboxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5122","CNc1cc(C(=O)O)nc(C(=O)O)c1","InChI=1S/C8H8N2O4/c1-9-4-2-5(7(11)12)10-6(3-4)8(13)14/h2-3H,1H3,(H,9,10)(H,11,12)(H,13,14)","pKa1",9.68,22,"C=0.001M, I=0.1(NaClO4)","E3bg","Uncertain","B54",,,"pyridine, 2,6-dicarboxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5123","O=C(O)c1cc(Nc2ccccc2)cc(C(=O)O)n1","InChI=1S/C13H10N2O4/c16-12(17)10-6-9(7-11(15-10)13(18)19)14-8-4-2-1-3-5-8/h1-7H,(H,14,15)(H,16,17)(H,18,19)","pKaH1",1.4,22,"C=0.001M, I=0.1(NaClO4)","E3bg","Uncertain","B54",,,"pyridine, 2,6-dicarboxy-4-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5123","O=C(O)c1cc(Nc2ccccc2)cc(C(=O)O)n1","InChI=1S/C13H10N2O4/c16-12(17)10-6-9(7-11(15-10)13(18)19)14-8-4-2-1-3-5-8/h1-7H,(H,14,15)(H,16,17)(H,18,19)","pKa1",8.65,22,"C=0.001M, I=0.1(NaClO4)","E3bg","Uncertain","B54",,,"pyridine, 2,6-dicarboxy-4-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5125","Clc1cccnc1Cl","InChI=1S/C5H3Cl2N/c6-4-2-1-3-8-5(4)7/h1-3H","pKaH1",-0.85,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","J8",,,"pyridine, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5126","Clc1cccc(Cl)n1","InChI=1S/C5H3Cl2N/c6-4-2-1-3-5(7)8-4/h1-3H","pKaH1",-2.86,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","J8",,,"pyridine, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5127","Clc1cncc(Cl)c1","InChI=1S/C5H3Cl2N/c6-4-1-5(7)3-8-2-4/h1-3H","pKaH1",0.67,25,,"O1, R4","Approximate","F5",,,"pyridine, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5127","Clc1cncc(Cl)c1","InChI=1S/C5H3Cl2N/c6-4-1-5(7)3-8-2-4/h1-3H","pKaH1",0.75,"not_stated",,"O6","Uncertain","J8",,,"pyridine, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5128","Cn1cc(Cl)cc(Cl)c1=N","InChI=1S/C6H6Cl2N2/c1-10-3-4(7)2-5(8)6(10)9/h2-3,9H,1H3","pKaH1",10.14,20,,"O5","Approximate","B88",,,"pyridine, 3,5-dichloro-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5129","Cn1cc(Cl)c(=O)c(Cl)c1","InChI=1S/C6H5Cl2NO/c1-9-2-4(7)6(10)5(8)3-9/h2-3H,1H3","pKaH1",-1.22,20,"In aq. H2SO4 solutions","O6","Uncertain","K14",,,"pyridine, 3,5-dichloro-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5130","O=c1[nH]cc(Cl)cc1Cl","InChI=1S/C5H3Cl2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)","pKaH1",-2.4,20,"In aq. H2SO4 solutions","O6","Uncertain","S45",,,"pyridine, 3,5-dichloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5130","O=c1[nH]cc(Cl)cc1Cl","InChI=1S/C5H3Cl2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)","pKa1",8.48,20,"In aq. H2SO4 solutions","E3bg","Uncertain","S45",,,"pyridine, 3,5-dichloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5131","O=c1c(Cl)c[nH]cc1Cl","InChI=1S/C5H3Cl2NO/c6-3-1-8-2-4(7)5(3)9/h1-2H,(H,8,9)","pKaH1",-1.07,20,"In aq. H2SO4 solutions","O6","Uncertain","K14",,,"pyridine, 3,5-dichloro-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5131","O=c1c(Cl)c[nH]cc1Cl","InChI=1S/C5H3Cl2NO/c6-3-1-8-2-4(7)5(3)9/h1-2H,(H,8,9)","pKa1",7.68,20,"In aq. H2SO4 solutions","O5","Approximate","K14",,,"pyridine, 3,5-dichloro-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5132","Oc1cc(Cl)nc(Cl)c1","InChI=1S/C5H3Cl2NO/c6-4-1-3(9)2-5(7)8-4/h1-2H,(H,8,9)","pKaH1",-1.15,20,"In aq. H2SO4 solutions","O6","Uncertain","K14",,,"pyridine, 2,6-dichloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5132","Oc1cc(Cl)nc(Cl)c1","InChI=1S/C5H3Cl2NO/c6-4-1-3(9)2-5(7)8-4/h1-2H,(H,8,9)","pKa1",5.9,20,"In aq. H2SO4 solutions","O5","Approximate","K14",,,"pyridine, 2,6-dichloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5133","COc1cc(Cl)nc(Cl)c1","InChI=1S/C6H5Cl2NO/c1-10-4-2-5(7)9-6(8)3-4/h2-3H,1H3","pKaH1",-1.36,20,"In aq. H2SO4 solutions","O6","Uncertain","K14",,,"pyridine, 2,6-dichloro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5134","COc1ncc(Cl)cc1Cl","InChI=1S/C6H5Cl2NO/c1-10-6-5(8)2-4(7)3-9-6/h2-3H,1H3","pKaH1",-1.4,20,"In aq. H2SO4 solutions","O6","Uncertain","S45",,,"pyridine, 3,5-dichloro-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5135","COc1c(Cl)cncc1Cl","InChI=1S/C6H5Cl2NO/c1-10-6-4(7)2-9-3-5(6)8/h2-3H,1H3","pKaH1",1.14,20,"In aq. H2SO4 solutions","O6","Approximate","K14",,,"pyridine, 3,5-dichloro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5136","CNc1ncc(Cl)cc1Cl","InChI=1S/C6H6Cl2N2/c1-9-6-5(8)2-4(7)3-10-6/h2-3H,1H3,(H,9,10)","pKaH1",3.01,20,,"O5","Approximate","B88",,,"pyridine, 3,5-dichloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5137","N#Cc1cncc(C#N)c1","InChI=1S/C7H3N3/c8-2-6-1-7(3-9)5-10-4-6/h1,4-5H","pKaH1",1.31,25,,"E3bg","Uncertain","O5",,,"pyridine, 3,5-dicyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5138","CCOC(=O)c1cc(C(=O)OCC)c(C)nc1C","InChI=1S/C13H17NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h7H,5-6H2,1-4H3","pKaH1",2.96,25,"Extrapolation from results in methanol-water mixtures","E3bg","Uncertain","O5",,,"pyridine, 3,5-diethoxycarbonyl-2-6-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",," methanol-water" +"perrin_supp5139","CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1C","InChI=1S/C14H19NO4/c1-6-18-13(16)11-8(3)12(14(17)19-7-2)10(5)15-9(11)4/h6-7H2,1-5H3","pKaH1",3.08,25,"Extrapolation from results in methanol-water mixtures","E3bg","Uncertain","O5",,,"pyridine, 3,5-diethoxycarbonyl-2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",," methanol-water" +"perrin_supp5140","O=Cc1cccc(C=O)n1","InChI=1S/C7H5NO2/c9-4-6-2-1-3-7(5-10)8-6/h1-5H","pKaH1",1.94,,"No details","O","Uncertain","T20",,,"pyridine, 2,6-diformyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5141","COC(=O)c1ccc(=O)n(C)c1C(=O)OC","InChI=1S/C10H11NO5/c1-11-7(12)5-4-6(9(13)15-2)8(11)10(14)16-3/h4-5H,1-3H3","pKaH1",-2.27,20,"C=10-4M, Ho scale, in aq. H2SO4 solutions","O6","Uncertain","S45c",,,"pyridine, 1,2-dihydro-5,6-di(methoxycarbonyl)-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5142","O=c1c([N+](=O)[O-])c[nH]cc1[N+](=O)[O-]","InChI=1S/C5H3N3O5/c9-5-3(7(10)11)1-6-2-4(5)8(12)13/h1-2H,(H,6,9)","pKaH1",-5.27,20,"In aq. H2SO4 solutions","O6","Uncertain","G22",,,"pyridine, 1,4-dihydro-3,5-dinitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5142","O=c1c([N+](=O)[O-])c[nH]cc1[N+](=O)[O-]","InChI=1S/C5H3N3O5/c9-5-3(7(10)11)1-6-2-4(5)8(12)13/h1-2H,(H,6,9)","pKa1",4.56,20,"I=0.001, acetate buffers","O5","Approximate","G22",,,"pyridine, 1,4-dihydro-3,5-dinitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5143","Cn1c(O)cccc1=O","InChI=1S/C6H7NO2/c1-7-5(8)3-2-4-6(7)9/h2-4,8H,1H3","pKaH1",0.61,"not_stated","C=10-4M, in aq. H2SO4 solutions","O6","Uncertain","K12",,,"pyridine, 1,2-dihydro-6-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5143","Cn1c(O)cccc1=O","InChI=1S/C6H7NO2/c1-7-5(8)3-2-4-6(7)9/h2-4,8H,1H3","pKa1",4.62,"not_stated","C=10-4M","O5","Uncertain","K12",,,"pyridine, 1,2-dihydro-6-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5144","Cc1ccn(C)c(=N)c1","InChI=1S/C7H10N2/c1-6-3-4-9(2)7(8)5-6/h3-5,8H,1-2H3","pKaH1",13.9,20,"Erroneously described as pyrimidines in original publication","O7","Uncertain","B96",,,"pyridine, 1,2-dihydro-2-imino-1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5145","Cc1cccc(=N)n1C","InChI=1S/C7H10N2/c1-6-4-3-5-7(8)9(6)2/h3-5,8H,1-2H3","pKaH1",13.7,20,"Erroneously described as pyrimidines in original publication","O6","Uncertain","B96",,,"pyridine, 1,2-dihydro-2-imino-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5146","Cn1ccccc1=N","InChI=1S/C6H8N2/c1-8-5-3-2-4-6(8)7/h2-5,7H,1H3","pKaH1",13.25,20,,"O7","Approximate","B88",,,"pyridine, 1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5147","Cn1cccc([N+](=O)[O-])c1=N","InChI=1S/C6H7N3O2/c1-8-4-2-3-5(6(8)7)9(10)11/h2-4,7H,1H3","pKaH1",9,20,,"O5","Uncertain","B88",,,"pyridine, 1,2-dihydro-2-imino-1-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5148","Cn1cc([N+](=O)[O-])ccc1=N","InChI=1S/C6H7N3O2/c1-8-4-5(9(10)11)2-3-6(8)7/h2-4,7H,1H3","pKaH1",9.3,20,,"O5","Uncertain","B88",,,"pyridine, 1,2-dihydro-2-imino-1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5149","O=c1ccc(I)c[nH]1","InChI=1S/C5H4INO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)","pKaH1",0,20,"In aq. H2SO4 solutions","O6","Approximate","S45",,,"pyridine, 1,2-dihydro-5-iodo-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5149","O=c1ccc(I)c[nH]1","InChI=1S/C5H4INO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)","pKa1",9.93,20,"In aq. H2SO4 solutions","E3bg","Approximate","S45",,,"pyridine, 1,2-dihydro-5-iodo-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5150","COc1cccc(=O)n1C","InChI=1S/C7H9NO2/c1-8-6(9)4-3-5-7(8)10-2/h3-5H,1-2H3","pKaH1",0.91,"not_stated","C=9x10-5M, in aq. H2SO4 solutions","O6","Uncertain","K12",,,"pyridine, 1,2-dihydro-6-methoxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5151","COc1cccc(=O)[nH]1","InChI=1S/C6H7NO2/c1-9-6-4-2-3-5(8)7-6/h2-4H,1H3,(H,7,8)","pKaH1",1.14,"not_stated","C=1.4x10-4M, in aq. H2SO4 solutions","O6","Uncertain","K12",,,"pyridine, 1,2-dihydro-6-methoxy-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5151","COc1cccc(=O)[nH]1","InChI=1S/C6H7NO2/c1-9-6-4-2-3-5(8)7-6/h2-4H,1H3,(H,7,8)","pKa1",9.47,"not_stated","C=1.4x10-4M, in aq. H2SO4 solutions","E3bg","Uncertain","K12",,,"pyridine, 1,2-dihydro-6-methoxy-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5152","CSCc1ccc(=O)n(C)c1CSC","InChI=1S/C10H15NOS2/c1-11-9(7-14-3)8(6-13-2)4-5-10(11)12/h4-5H,6-7H2,1-3H3","pKaH1",0.24,20,"C=10-4M, Ho scale, in aq. H2SO4 solutions","O6","Approximate","S45b",,,"pyridine, 1,6-dihydro-1-methyl-2,3-di(methylthiomethyl)-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5153","Cn1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1","InChI=1S/C6H5N3O5/c1-7-2-4(8(11)12)6(10)5(3-7)9(13)14/h2-3H,1H3","pKaH1",-5.25,20,"In aq. H2SO4 solutions","O6","Uncertain","G22",,,"pyridine, 1,4-dihydro-1-methyl-3,5-dinitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5154","Cn1ccc(=O)c([N+](=O)[O-])c1","InChI=1S/C6H6N2O3/c1-7-3-2-6(9)5(4-7)8(10)11/h2-4H,1H3","pKaH1",-0.8,"not_stated","C=1.5x10-5M, in aq.H2SO4 solutions","O6","Uncertain","J12",,,"pyridine, 1,4-dihydro-1-methyl-3-nitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"aq.H2SO4" +"perrin_supp5155","Cc1ccc[nH]c1=O","InChI=1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)","pKaH1",0.2,20,"In aq. H2SO4 solutions","O6","Approximate","S45",,,"pyridine, 1,2-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5155","Cc1ccc[nH]c1=O","InChI=1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)","pKa1",12.59,20,"In aq. H2SO4 solutions","O7","Approximate","S45",,,"pyridine, 1,2-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5156","Cc1cc[nH]c(=O)c1","InChI=1S/C6H7NO/c1-5-2-3-7-6(8)4-5/h2-4H,1H3,(H,7,8)","pKaH1",1.14,20,"In aq. H2SO4 solutions","O6","Approximate","S45",,,"pyridine, 1,2-dihydro-4-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5156","Cc1cc[nH]c(=O)c1","InChI=1S/C6H7NO/c1-5-2-3-7-6(8)4-5/h2-4H,1H3,(H,7,8)","pKa1",12.23,20,"In aq. H2SO4 solutions","O7","Approximate","S45",,,"pyridine, 1,2-dihydro-4-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5157","Cc1ccc(=O)[nH]c1","InChI=1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8)","pKaH1",1.12,20,"In aq. H2SO4 solutions","O6","Approximate","B42",,,"pyridine, 1,2-dihydro-5-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5157","Cc1ccc(=O)[nH]c1","InChI=1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8)","pKaH1",1.13,20,"In aq. H2SO4 solutions","O6","Approximate","S45",,,"pyridine, 1,2-dihydro-5-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5157","Cc1ccc(=O)[nH]c1","InChI=1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8)","pKa1",12.01,20,"In aq. H2SO4 solutions","O7","Approximate","S45",,,"pyridine, 1,2-dihydro-5-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5158","Cc1cccc(=O)[nH]1","InChI=1S/C6H7NO/c1-5-3-2-4-6(8)7-5/h2-4H,1H3,(H,7,8)","pKaH1",1.12,20,"In aq. H2SO4 solutions","O6","Approximate","S45",,,"pyridine, 1,2-dihydro-6-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5158","Cc1cccc(=O)[nH]1","InChI=1S/C6H7NO/c1-5-3-2-4-6(8)7-5/h2-4H,1H3,(H,7,8)","pKa1",12.45,20,"In aq. H2SO4 solutions","O7","Approximate","S45",,,"pyridine, 1,2-dihydro-6-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5159","CN1C=CC=CC1CS(=O)(=O)c1ccccc1","InChI=1S/C13H15NO2S/c1-14-10-6-5-7-12(14)11-17(15,16)13-8-3-2-4-9-13/h2-10,12H,11H2,1H3","pKaH1",10.45,,"pK of anhydro-base","O5","Uncertain","G17",,,"pyridine, 1,2-dihydro-1-methyl-2-phenylsulphonylmethenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5160","O=S(=O)(CC1C=CNC=C1)c1ccccc1","InChI=1S/C12H13NO2S/c14-16(15,12-4-2-1-3-5-12)10-11-6-8-13-9-7-11/h1-9,11,13H,10H2","pKaH1",11.37,,"pK of anhydro-base","O5","Uncertain","G17",,,"pyridine, 1,4-dihydro-1-methyl-4-phenylsulphonylmethenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5161","O=c1[nH]cccc1[N+](=O)[O-]","InChI=1S/C5H4N2O3/c8-5-4(7(9)10)2-1-3-6-5/h1-3H,(H,6,8)","pKaH1",-4,20,"In aq. H2SO4 solutions","O6","Uncertain","S45",,,"pyridine, 1,2-dihydro-3-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5161","O=c1[nH]cccc1[N+](=O)[O-]","InChI=1S/C5H4N2O3/c8-5-4(7(9)10)2-1-3-6-5/h1-3H,(H,6,8)","pKa1",8.52,20,"In aq. H2SO4 solutions","E3bg","Approximate","S45",,,"pyridine, 1,2-dihydro-3-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5162","O=c1ccc([N+](=O)[O-])c[nH]1","InChI=1S/C5H4N2O3/c8-5-2-1-4(3-6-5)7(9)10/h1-3H,(H,6,8)","pKaH1",-2.45,20,"In aq. H2SO4 solutions","O6","Uncertain","S45",,,"pyridine, 1,2-dihydro-5-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5162","O=c1ccc([N+](=O)[O-])c[nH]1","InChI=1S/C5H4N2O3/c8-5-2-1-4(3-6-5)7(9)10/h1-3H,(H,6,8)","pKa1",7.97,20,"In aq. H2SO4 solutions","E3bg","Approximate","S45",,,"pyridine, 1,2-dihydro-5-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5163","O=c1cc[nH]cc1[N+](=O)[O-]","InChI=1S/C5H4N2O3/c8-5-1-2-6-3-4(5)7(9)10/h1-3H,(H,6,8)","pKaH1",-0.82,"not_stated","C=2x10-5M in aq. H2SO4 solutions","O6","Uncertain","J12",,,"pyridine, 1,4-dihydro-3-nitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5163","O=c1cc[nH]cc1[N+](=O)[O-]","InChI=1S/C5H4N2O3/c8-5-1-2-6-3-4(5)7(9)10/h1-3H,(H,6,8)","pKa1",7.49,"not_stated","C=0.012M","E3bg","Uncertain","J12",,,"pyridine, 1,4-dihydro-3-nitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5163","O=c1cc[nH]cc1[N+](=O)[O-]","InChI=1S/C5H4N2O3/c8-5-1-2-6-3-4(5)7(9)10/h1-3H,(H,6,8)","pKaH1",-0.7,20,"C=5x10-5M, in aq. H2SO4 solutions","O6","Uncertain","B15",,,"pyridine, 1,4-dihydro-3-nitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5163","O=c1cc[nH]cc1[N+](=O)[O-]","InChI=1S/C5H4N2O3/c8-5-1-2-6-3-4(5)7(9)10/h1-3H,(H,6,8)","pKa1",7.65,20,"C=5x10-5M","E3bg","Approximate","B15",,,"pyridine, 1,4-dihydro-3-nitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5164","O=c1cccc[nH]1","InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)","pKaH1",0.77,20,"In aq. H2SO4 solutions","O6","Approximate","S45",,,"pyridine, 1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5164","O=c1cccc[nH]1","InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)","pKa1",11.7,20,"In aq. H2SO4 solutions","O7","Approximate","S45",,,"pyridine, 1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5165","Oc1cccnc1O","InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8)","pKaH1",0.22,20,"In aq. H2SO4 solutions","O6","Approximate","S45",,,"pyridine, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5165","Oc1cccnc1O","InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8)","pKa1",9,20,"In aq. H2SO4 solutions","O6","Approximate","S45",,,"pyridine, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5166","Oc1cccc(O)n1","InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)","pKaH1",1,20,"In aq. H2SO4 solutions","O6","Approximate","S45",,,"pyridine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5166","Oc1cccc(O)n1","InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)","pKa1",4.52,20,"In aq. H2SO4 solutions","E3bg","Approximate","S45",,,"pyridine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5166","Oc1cccc(O)n1","InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)","pKa2","~15",20,"In aq. H2SO4 solutions","E3bg","Approximate","S45",,,"pyridine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5166","Oc1cccc(O)n1","InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)","pKaH1",1.19,"not stated","C=1.3x10-4M, in aq. H2SO4 solutions","O6","Uncertain","K12",,,"pyridine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5166","Oc1cccc(O)n1","InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)","pKa1",4.19,"not stated","C=0.01M","E3bg","Uncertain","K12",,,"pyridine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5167","COc1ccc(CO)c(CO)n1","InChI=1S/C8H11NO3/c1-12-8-3-2-6(4-10)7(5-11)9-8/h2-3,10-11H,4-5H2,1H3","pKaH1",2.98,20,"C=10-4M, I=0.01","O6","Approximate","S45b",,,"pyridine, 2,3-di(hydroxymethyl)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5168","Cc1cccc(C(O)C(O)c2cccc(C)n2)n1","InChI=1S/C14H16N2O2/c1-9-5-3-7-11(15-9)13(17)14(18)12-8-4-6-10(2)16-12/h3-8,13-14,17-18H,1-2H3","pKaH1(threo)",5.29,25,"I=0.033-0.386, threo-isomer","E3bg","Approximate","T24",,,"pyridine, 2-[1,2-dihydroxy-2-(2-(6-methyl)pyridyl)]ethyl-6-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5168","Cc1cccc(C(O)C(O)c2cccc(C)n2)n1","InChI=1S/C14H16N2O2/c1-9-5-3-7-11(15-9)13(17)14(18)12-8-4-6-10(2)16-12/h3-8,13-14,17-18H,1-2H3","pKaH2(threo)",3.57,25,"I=0.033-0.386, threo-isomer","E3bg","Approximate","T24",,,"pyridine, 2-[1,2-dihydroxy-2-(2-(6-methyl)pyridyl)]ethyl-6-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5169","OC(c1ccccn1)C(O)c1ccccn1","InChI=1S/C12H12N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8,11-12,15-16H","pKaH1(threo)",5.18,25,"I=0.033-0.386, threo-isomer","E3bg","Approximate","T24",,,"pyridine, 2-[1,2-dihydroxy-2-(2-pyridyl)]ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5169","OC(c1ccccn1)C(O)c1ccccn1","InChI=1S/C12H12N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8,11-12,15-16H","pKaH2(threo)",4.23,25,"I=0.033-0.386, threo-isomer","E3bg","Approximate","T24",,,"pyridine, 2-[1,2-dihydroxy-2-(2-pyridyl)]ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5169","OC(c1ccccn1)C(O)c1ccccn1","InChI=1S/C12H12N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8,11-12,15-16H","pKaH1(erythro)",5.15,25,"erythro isomer","E3bg","Approximate","T24",,,"pyridine, 2-[1,2-dihydroxy-2-(2-pyridyl)]ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp5169","OC(c1ccccn1)C(O)c1ccccn1","InChI=1S/C12H12N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8,11-12,15-16H","pKaH2(erythro)",4.12,25,"erythro isomer","E3bg","Approximate","T24",,,"pyridine, 2-[1,2-dihydroxy-2-(2-pyridyl)]ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp5170","OC(c1ccncc1)C(O)c1ccncc1","InChI=1S/C12H12N2O2/c15-11(9-1-5-13-6-2-9)12(16)10-3-7-14-8-4-10/h1-8,11-12,15-16H","pKaH1(threo)",5.17,25,"I=0.033-0.386, threo-isomer","E3bg","Approximate","T24",,,"pyridine, 4-[1,2-dihydroxy-2-(4-pyridyl)]ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5170","OC(c1ccncc1)C(O)c1ccncc1","InChI=1S/C12H12N2O2/c15-11(9-1-5-13-6-2-9)12(16)10-3-7-14-8-4-10/h1-8,11-12,15-16H","pKaH2(threo)",4.27,25,"I=0.033-0.386, threo-isomer","E3bg","Approximate","T24",,,"pyridine, 4-[1,2-dihydroxy-2-(4-pyridyl)]ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5170","OC(c1ccncc1)C(O)c1ccncc1","InChI=1S/C12H12N2O2/c15-11(9-1-5-13-6-2-9)12(16)10-3-7-14-8-4-10/h1-8,11-12,15-16H","pKaH1(erythro)",5.14,25,"erythro isomer","E3bg","Approximate","T24",,,"pyridine, 4-[1,2-dihydroxy-2-(4-pyridyl)]ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp5170","OC(c1ccncc1)C(O)c1ccncc1","InChI=1S/C12H12N2O2/c15-11(9-1-5-13-6-2-9)12(16)10-3-7-14-8-4-10/h1-8,11-12,15-16H","pKaH2(erythro)",4.02,25,"erythro isomer","E3bg","Approximate","T24",,,"pyridine, 4-[1,2-dihydroxy-2-(4-pyridyl)]ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp5171","COc1cccc(OC)n1","InChI=1S/C7H9NO2/c1-9-6-4-3-5-7(8-6)10-2/h3-5H,1-2H3","pKaH1",1.6,"not stated","C=7x10-5M, in aq. H2SO4 solutions","O6","Uncertain","K12",,,"pyridine, 2,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5172","COC(=O)c1cccnc1C(=O)OC","InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-10-7(6)9(12)14-2/h3-5H,1-2H3","pKaH1",-0.15,20,"C=10-4M, Ho scale, aq. H2SO4 solutions","O6","Uncertain","S45c",,,"pyridine, 2,3-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5173","Cc1cccnc1C","InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3","pKaH1",6.7,20,"I=0.001(KCl), C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5173","Cc1cccnc1C","InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3","pKaH1",6.5,30,"I=0.001(KCl), C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5173","Cc1cccnc1C","InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3","pKaH1",6.26,40,"I=0.001(KCl), C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5173","Cc1cccnc1C","InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3","pKaH1",6.12,50,"I=0.001(KCl), C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5174","Cc1ccnc(C)c1","InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3","pKaH1",6.85,20,"I=0.001(KCl), C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5174","Cc1ccnc(C)c1","InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3","pKaH1",6.64,30,"I=0.001(KCl), C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5174","Cc1ccnc(C)c1","InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3","pKaH1",6.45,40,"I=0.001(KCl), C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5174","Cc1ccnc(C)c1","InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3","pKaH1",6.29,50,"I=0.001(KCl), C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5175","Cc1ccc(C)nc1","InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3","pKaH1",6.55,20,"I=0.001(KCl), C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5175","Cc1ccc(C)nc1","InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3","pKaH1",6.33,30,"I=0.001(KCl), C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5175","Cc1ccc(C)nc1","InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3","pKaH1",6.13,40,"I=0.001(KCl), C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5175","Cc1ccc(C)nc1","InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3","pKaH1",5.95,50,"I=0.001(KCl), C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5176","Cc1cccc(C)n1","InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3","pKaH1",6.64,25,,"E3bg","Approximate","O5",,,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5177","Cc1ccncc1C","InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3","pKaH1",6.48,25,"I=0.005-0.025","O1, R4","Approximate","F5",,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5177","Cc1ccncc1C","InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3","pKaH1",6.57,20,"I=0.001(KCl),C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5177","Cc1ccncc1C","InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3","pKaH1",6.48,30,"I=0.001(KCl),C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5177","Cc1ccncc1C","InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3","pKaH1",6.19,40,"I=0.001(KCl),C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5177","Cc1ccncc1C","InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3","pKaH1",6.01,50,"I=0.001(KCl),C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5178","Cc1cncc(C)c1","InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3","pKaH1",6.14,25,"I=0.005 - 0.025","O1,R4","Approximate","F5",,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5178","Cc1cncc(C)c1","InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3","pKaH1",6.19,20,"I=0.001(KCl),C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5178","Cc1cncc(C)c1","InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3","pKaH1",5.99,30,"I=0.001(KCl),C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5178","Cc1cncc(C)c1","InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3","pKaH1",5.82,40,"I=0.001(KCl),C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5178","Cc1cncc(C)c1","InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3","pKaH1",5.7,50,"I=0.001(KCl),C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5179","CN(C)c1ccccn1","InChI=1S/C7H10N2/c1-9(2)7-5-3-4-6-8-7/h3-6H,1-2H3","pKaH1",6.99,25,"C=0.001-0.01M","E3bg","Approximate","C34",,,"pyridine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5179","CN(C)c1ccccn1","InChI=1S/C7H10N2/c1-9(2)7-5-3-4-6-8-7/h3-6H,1-2H3","pKaH1",6.98,25,"C=0.001-0.01M","O5","Approximate","C34",,,"pyridine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5180","CN(C)c1cccnc1","InChI=1S/C7H10N2/c1-9(2)7-4-3-5-8-6-7/h3-6H,1-2H3","pKaH1",6.45,25,"C=0.001-0.01M","E3bg","Approximate","C34",,,"pyridine, 3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5180","CN(C)c1cccnc1","InChI=1S/C7H10N2/c1-9(2)7-4-3-5-8-6-7/h3-6H,1-2H3","pKaH1",6.46,25,"C=0.001-0.01M","O5","Approximate","C34",,,"pyridine, 3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5181","CN(C)c1ccncc1","InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3","pKaH1",9.61,25,"C=0.001-0.01M","E3bg","Approximate","C34",,,"pyridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5181","CN(C)c1ccncc1","InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3","pKaH1",9.6,25,"C=0.001-0.01M","O5","Approximate","C34",,,"pyridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5182","COc1ccc(CN(CCN(C)C)c2ccccn2)cc1","InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3","pKaH1",8.9,25,"Insufficient details","O","Uncertain","D17a",,,"pyridine, 2-[(2-dimethylaminoethyl) (p-methoxybenzyl) amino]-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","Room", +"perrin_supp5182","COc1ccc(CN(CCN(C)C)c2ccccn2)cc1","InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3","pKaH2",4,25,"Insufficient details","O","Uncertain","D17a",,,"pyridine, 2-[(2-dimethylaminoethyl) (p-methoxybenzyl) amino]-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","Room", +"perrin_supp5183","CCN(CC)Cc1ccccn1","InChI=1S/C10H16N2/c1-3-12(4-2)9-10-7-5-6-8-11-10/h5-8H,3-4,9H2,1-2H3","pKaH1",8.74,25,"C=2.5x10 M, as hydrobromide","E3bg","Approximate","B29a",,,"pyridine, 2-diethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5184","CCN(CC)Cc1cccnc1","InChI=1S/C10H16N2/c1-3-12(4-2)9-10-6-5-7-11-8-10/h5-8H,3-4,9H2,1-2H3","pKaH1",8.55,25,"C=2.5x10 M, as hydrobromide","E3bg","Approximate","B29a",,,"pyridine, 3-diethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5185","CCN(CC)Cc1ccncc1","InChI=1S/C10H16N2/c1-3-12(4-2)9-10-5-7-11-8-6-10/h5-8H,3-4,9H2,1-2H3","pKaH1",8.18,25,"C=2.5x10 M, as hydrobromide","E3bg","Approximate","B29a",,,"pyridine, 4-diethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5186","Cc1ccc([N+](=O)[O-])c(C)n1","InChI=1S/C7H8N2O2/c1-5-3-4-7(9(10)11)6(2)8-5/h3-4H,1-2H3","pKaH1",-3.86,,"No details","O","Uncertain","J9",,,"pyridine, 2,6-dimethyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5187","Cc1cncc(C)c1[N+](=O)[O-]","InChI=1S/C7H8N2O2/c1-5-3-8-4-6(2)7(5)9(10)11/h3-4H,1-2H3","pKaH1",2.63,5.4,,"E3bg","Approximate","E21","Thermodynamic quantities are calculated from the results",,"pyridine, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5187","Cc1cncc(C)c1[N+](=O)[O-]","InChI=1S/C7H8N2O2/c1-5-3-8-4-6(2)7(5)9(10)11/h3-4H,1-2H3","pKaH1",2.51,20,,"E3bg","Approximate","E21","Thermodynamic quantities are calculated from the results",,"pyridine, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5187","Cc1cncc(C)c1[N+](=O)[O-]","InChI=1S/C7H8N2O2/c1-5-3-8-4-6(2)7(5)9(10)11/h3-4H,1-2H3","pKaH1",2.42,35,,"E3bg","Approximate","E21","Thermodynamic quantities are calculated from the results",,"pyridine, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5188","Cc1ccc(S(=O)(=O)O)c(C)n1","InChI=1S/C7H9NO3S/c1-5-3-4-7(6(2)8-5)12(9,10)11/h3-4H,1-2H3,(H,9,10,11)","pKa1",4.89,25,,"O5","Approximate","E24",,,"pyridine, 2,6-dimethyl-3-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5189","Cc1cc(S(=O)(=O)O)cc(C)n1","InChI=1S/C7H9NO3S/c1-5-3-7(12(9,10)11)4-6(2)8-5/h3-4H,1-2H3,(H,9,10,11)","pKa1",5.09,25,,"O5","Approximate","E24",,,"pyridine, 2,6-dimethyl-4-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5190","CCCN(CCC)Cc1ccccn1","InChI=1S/C12H20N2/c1-3-9-14(10-4-2)11-12-7-5-6-8-13-12/h5-8H,3-4,9-11H2,1-2H3","pKaH1",8.77,25,"C=2.5x10-3 M, as hydrobromide","E3bg","Approximate","B29a",,,"pyridine, 2-di(n-propyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5191","CCCN(CCC)Cc1cccnc1","InChI=1S/C12H20N2/c1-3-8-14(9-4-2)11-12-6-5-7-13-10-12/h5-7,10H,3-4,8-9,11H2,1-2H3","pKaH1",8.58,25,"C=2.5x10-3 M, as hydrobromide","E3bg","Approximate","B29a",,,"pyridine, 3-di(n-propyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5192","CCCN(CCC)Cc1ccncc1","InChI=1S/C12H20N2/c1-3-9-14(10-4-2)11-12-5-7-13-8-6-12/h5-8H,3-4,9-11H2,1-2H3","pKaH1",8.16,25,"C=2.5x10-3 M, as hydrobromide","E3bg","Approximate","B29a",,,"pyridine, 4-di(n-propyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5193","c1ccc(-c2cccc(-c3ccccn3)n2)nc1","InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H","pKaH1",4.68,13.2,"I=0.01(K1), 0.001(K2). ""mixed"" constants","O5","Uncertain","O1a",,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5193","c1ccc(-c2cccc(-c3ccccn3)n2)nc1","InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H","pKaH2",3.46,13.2,"I=0.01(K1), 0.001(K2). ""mixed"" constants","O5","Uncertain","O1a",,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5193","c1ccc(-c2cccc(-c3ccccn3)n2)nc1","InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H","pKaH1",4.66,25,"I=0.01(K1), 0.001(K2). ""mixed"" constants","O5","Uncertain","O1a",,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5193","c1ccc(-c2cccc(-c3ccccn3)n2)nc1","InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H","pKaH2",3.27,25,"I=0.01(K1), 0.001(K2). ""mixed"" constants","O5","Uncertain","O1a",,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5194","CCOC(=O)CNc1ncccc1[N+](=O)[O-]","InChI=1S/C9H11N3O4/c1-2-16-8(13)6-11-9-7(12(14)15)4-3-5-10-9/h3-5H,2,6H2,1H3,(H,10,11)","pKaH1",0.53,20,"C=10-4M","O6","Approximate","B15",,,"pyridine, 2-ethoxycarbonylmethylamino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5195","CCOc1ccncc1[N+](=O)[O-]","InChI=1S/C7H8N2O3/c1-2-12-7-3-4-8-5-6(7)9(10)11/h3-5H,2H2,1H3","pKaH1",2.67,20,"C=1.3x10-4M","O5","Approximate","B15",,,"pyridine, 4-ethoxy-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5196","CCc1ccncc1","InChI=1S/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H,2H2,1H3","pKaH1",6.03,25,"I=0.005-0.02501","R4","Approximate","F5",,,"pyridine, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5197","CCc1cnccc1[N+](=O)[O-]","InChI=1S/C7H8N2O2/c1-2-6-5-8-4-3-7(6)9(10)11/h3-5H,2H2,1H3","pKaH1",2.28,5.4,,"E3bg","Approximate","E21","Thermodynamic quantities are derived from the results",,"pyridine, 3-ethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5197","CCc1cnccc1[N+](=O)[O-]","InChI=1S/C7H8N2O2/c1-2-6-5-8-4-3-7(6)9(10)11/h3-5H,2H2,1H3","pKaH1",2.19,20,,"E3bg","Approximate","E21","Thermodynamic quantities are derived from the results",,"pyridine, 3-ethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5197","CCc1cnccc1[N+](=O)[O-]","InChI=1S/C7H8N2O2/c1-2-6-5-8-4-3-7(6)9(10)11/h3-5H,2H2,1H3","pKaH1",2.13,35,,"E3bg","Approximate","E21","Thermodynamic quantities are derived from the results",,"pyridine, 3-ethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5198","CCC1=CCNCC1","InChI=1S/C7H13N/c1-2-7-3-5-8-6-4-7/h3,8H,2,4-6H2,1H3","pKaH1",9.51,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"pyridine, 4-ethyl-1,2,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5199","CCC1=CCC(C)NC1","InChI=1S/C8H15N/c1-3-8-5-4-7(2)9-6-8/h5,7,9H,3-4,6H2,1-2H3","pKaH1",10.2,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"pyridine, 3-ethyl-1,2,5,6-tetrahydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5200","CCC1=C(C)CNCC1","InChI=1S/C8H15N/c1-3-8-4-5-9-6-7(8)2/h9H,3-6H2,1-2H3","pKaH1",10.35,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"pyridine, 4-ethyl-1,2,5,6-tetrahydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5201","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKaH1",3.77,25,"C=0.01M, I=0.01-0.15","E3bg","Approximate","L6",," Other measurements: C1","pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5201","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKaH1",3.85,25,"I=0.126(NaCl), ""mixed"" constant","Polarog.","Approximate","L6",," Other measurements: C1","pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5201","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKaH1",3.88,,"No details","E","Uncertain","T20",," Other measurements: C1","pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5201","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKaH1",3.93,,"No details","O","Uncertain","T20",," Other measurements: C1","pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5202","O=Cc1cccnc1","InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H","pKaH1",3.7,25,"C=0.01M, I=0.01-0.15","E3bg","Approximate","L6",," Other measurements: C1","pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5202","O=Cc1cccnc1","InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H","pKaH1",3.73,25,"I=0.126(NaCl), ""mixed"" constant","Polarog.","Approximate","L6",," Other measurements: C1","pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5202","O=Cc1cccnc1","InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H","pKaH1",3.75,,"No details","E","Uncertain","T20",," Other measurements: C1","pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5203","O=Cc1ccncc1","InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H","pKaH1",4.55,,"No details","E","Uncertain","T20",," Other measurements: C1","pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5203","O=Cc1ccncc1","InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H","pKaH1",4.58,,"No details","O","Uncertain","T20",," Other measurements: C1","pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5203","O=Cc1ccncc1","InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H","pKaH1",4.5,25,"C=0.01M, I=0.01-0.15","E3bg","Approximate","L6",," Other measurements: C1","pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5203","O=Cc1ccncc1","InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H","pKaH1",4.6,25,"I=.132(NaCl), ""mixed"" constant","Polarog.","Approximate","L6",," Other measurements: C1","pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5203","O=Cc1ccncc1","InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H","pKaH1",4.52,25,"I=0.02-0.1001","R4","Approximate","F5",," Other measurements: C1","pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5205","COC(=O)c1ccc(O)nc1C(=O)OC","InChI=1S/C9H9NO5/c1-14-8(12)5-3-4-6(11)10-7(5)9(13)15-2/h3-4H,1-2H3,(H,10,11)","pKaH1",-1.53,20,"C=10-4M, Ho scale, aq. H2SO4 solutions","O6","Uncertain","S45c",,,"pyridine, 2-hydroxy-5,6-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5205","COC(=O)c1ccc(O)nc1C(=O)OC","InChI=1S/C9H9NO5/c1-14-8(12)5-3-4-6(11)10-7(5)9(13)15-2/h3-4H,1-2H3,(H,10,11)","pKa1",6.91,20,"C=10-4M, I=0.01","O5","Approximate","S45c",,,"pyridine, 2-hydroxy-5,6-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5206","COC(=O)c1cc(O)cc(C(=O)OC)n1","InChI=1S/C9H9NO5/c1-14-8(12)6-3-5(11)4-7(10-6)9(13)15-2/h3-4H,1-2H3,(H,10,11)","pKaH1",0.5,20,"In aq. H2SO4 solutions","O6","Approximate","G22",,,"pyridine, 4-hydroxy-2,6-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5206","COC(=O)c1cc(O)cc(C(=O)OC)n1","InChI=1S/C9H9NO5/c1-14-8(12)6-3-5(11)4-7(10-6)9(13)15-2/h3-4H,1-2H3,(H,10,11)","pKa1",6.25,20,"I=0.01 phosphate buffer","O5","Approximate","G22",,,"pyridine, 4-hydroxy-2,6-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5207","COCc1ccc(O)nc1COC","InChI=1S/C9H13NO3/c1-12-5-7-3-4-9(11)10-8(7)6-13-2/h3-4H,5-6H2,1-2H3,(H,10,11)","pKaH1",0.55,20,"C=10-4M, Ho scale, aq. H2SO4 solutions","O6","Approximate","S45b",,,"pyridine, 2-hydroxy-5,6-di(methoxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5207","COCc1ccc(O)nc1COC","InChI=1S/C9H13NO3/c1-12-5-7-3-4-9(11)10-8(7)6-13-2/h3-4H,5-6H2,1-2H3,(H,10,11)","pKa1",11.06,20,"C=10-4M, I=0.01","O5","Approximate","S45b",,,"pyridine, 2-hydroxy-5,6-di(methoxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5208","CSCc1ccc(O)nc1CSC","InChI=1S/C9H13NOS2/c1-12-5-7-3-4-9(11)10-8(7)6-13-2/h3-4H,5-6H2,1-2H3,(H,10,11)","pKaH1",0.76,20,"C=10-4M, Ho scale, aq. H2SO4 solutions","O6","Approximate","S45b",,,"pyridine, 2-hydroxy-5,6-di(methylthiomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5208","CSCc1ccc(O)nc1CSC","InChI=1S/C9H13NOS2/c1-12-5-7-3-4-9(11)10-8(7)6-13-2/h3-4H,5-6H2,1-2H3,(H,10,11)","pKa1",11.19,20,"C=10-4M, I=0.01","O5","Approximate","S45b",,,"pyridine, 2-hydroxy-5,6-di(methylthiomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5209","CC(O)c1ccccn1","InChI=1S/C7H9NO/c1-6(9)7-4-2-3-5-8-7/h2-6,9H,1H3","pKaH1",4.8,25,"C=0.01M14","E3bg","Uncertain","L39",,,"pyridine, 2-(1-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5210","OCCc1ccccn1","InChI=1S/C7H9NO/c9-6-4-7-3-1-2-5-8-7/h1-3,5,9H,4,6H2","pKaH1",5.31,25,"C=0.01M, I=0.02-0.1(K2SO4)","E3ag","Approximate","T23",,,"pyridine, 2-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5211","OCCc1ccncc1","InChI=1S/C7H9NO/c9-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2","pKaH1",5.6,25,"C=0.01M, I=0.02-0.1(K2SO4)","E3ag","Approximate","T23",,,"pyridine, 4-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5212","OCCNCc1ccccn1","InChI=1S/C8H12N2O/c11-6-5-9-7-8-3-1-2-4-10-8/h1-4,9,11H,5-7H2","pKaH1",7.94,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","L1",,,"pyridine, 2-(2-hydroxyethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5212","OCCNCc1ccccn1","InChI=1S/C8H12N2O/c11-6-5-9-7-8-3-1-2-4-10-8/h1-4,9,11H,5-7H2","pKaH2",3.15,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","L1",,,"pyridine, 2-(2-hydroxyethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5213","Cc1cccc(C(C)O)n1","InChI=1S/C8H11NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5,7,10H,1-2H3","pKaH1",5.2,25,"C=0.01M","E3bg","Uncertain","L39",,,"pyridine, 2-(1-hydroxyethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5213","Cc1cccc(C(C)O)n1","InChI=1S/C8H11NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5,7,10H,1-2H3","pKa1",14,25,"C=0.01M","E3bg","Uncertain","L39",,,"pyridine, 2-(1-hydroxyethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5214","Cc1cccc(CCO)n1","InChI=1S/C8H11NO/c1-7-3-2-4-8(9-7)5-6-10/h2-4,10H,5-6H2,1H3","pKaH1",6.1,25,"C=0.01M, I=0.02-0.1(K2SO4)","E3ag","Approximate","T23",,,"pyridine, 2-(2-hydroxyethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5215","COc1ncccc1O","InChI=1S/C6H7NO2/c1-9-6-5(8)3-2-4-7-6/h2-4,8H,1H3","pKaH1",2.1,20,,"O6","Approximate","S45",,,"pyridine, 3-hydroxy-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5215","COc1ncccc1O","InChI=1S/C6H7NO2/c1-9-6-5(8)3-2-4-7-6/h2-4,8H,1H3","pKa1",8.65,20,,"E3bg","Approximate","S45",,,"pyridine, 3-hydroxy-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5216","OCc1ccccn1","InChI=1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2","pKaH1",4.86,25,"C=0.01M, I=0.02-0.1(K2SO4)","E3ag","Approximate","T23",,,"pyridine, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5216","OCc1ccccn1","InChI=1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2","pKaH1",4.4,25,"C=0.01M","E3bg","Uncertain","L39",,,"pyridine, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5216","OCc1ccccn1","InChI=1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2","pKa1",14,25,"C=0.01M","E3bg","Uncertain","L39",,,"pyridine, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5216","OCc1ccccn1","InChI=1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2","pKaH1",4.8,"not_stated","C=0.01M","E","Uncertain","G37",,,"pyridine, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5217","OCc1cccnc1","InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2","pKaH1",4.9,25,"C=0.01M, I=0.02-0.1(K2SO4)","E3ag","Approximate","T23",,,"pyridine, 3-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5217","OCc1cccnc1","InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2","pKaH1",4.95,"not_stated","C=0.01M, I=0.02-0.1(K2SO4)","E","Uncertain","G37",,,"pyridine, 3-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5218","OCc1ccncc1","InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2","pKaH1",5.33,25,"C=0.01M, I=0.02-0.1(K2SO4)","E3ag","Approximate","T23",,,"pyridine, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5218","OCc1ccncc1","InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2","pKaH1",5.45,"not_stated","C=0.01M, I=0.02-0.1(K2SO4)","E","Uncertain","G37",,,"pyridine, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5219","Cc1cccc(CO)n1","InChI=1S/C7H9NO/c1-6-3-2-4-7(5-9)8-6/h2-4,9H,5H2,1H3","pKaH1",5.43,25,"C=0.01M, I=0.02-0.1(K2SO4)","E3ag","Approximate","T23",,,"pyridine, 2-hydroxymethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5220","OCCCc1ccccn1","InChI=1S/C8H11NO/c10-7-3-5-8-4-1-2-6-9-8/h1-2,4,6,10H,3,5,7H2","pKaH1",5.61,25,"C=0.01M, I=0.02-0.1(K2SO4)","E3ag","Approximate","T23",,,"pyridine, 2-(3-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5221","OCCCc1cccnc1","InChI=1S/C8H11NO/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5,7,10H,2,4,6H2","pKaH1",5.47,25,"C=0.01M, I=0.02-0.1(K2SO4)","E3ag","Approximate","T23",,,"pyridine, 3-(3-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5222","OCCCc1ccncc1","InChI=1S/C8H11NO/c10-7-1-2-8-3-5-9-6-4-8/h3-6,10H,1-2,7H2","pKaH1",5.84,25,"C=0.01M, I=0.02-0.1(K2SO4)","E3ag","Approximate","T23",,,"pyridine, 4-(3-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5223","COc1ccc(I)cn1","InChI=1S/C6H6INO/c1-9-6-3-2-5(7)4-8-6/h2-4H,1H3","pKaH1",1.51,20,,"O6","Approximate","S45",,,"pyridine, 5-iodo-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5224","CC(C)c1ccncc1","InChI=1S/C8H11N/c1-7(2)8-3-5-9-6-4-8/h3-7H,1-2H3","pKaH1",6.04,25,"I=0.005-0.025","O1, R4","Approximate","F5",,,"pyridine, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5225","CC(C)c1cnccc1[N+](=O)[O-]","InChI=1S/C8H10N2O2/c1-6(2)7-5-9-4-3-8(7)10(11)12/h3-6H,1-2H3","pKaH1",2.29,5.4,,"E3bg","Approximate","E21",,,"pyridine, 3-isopropyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5225","CC(C)c1cnccc1[N+](=O)[O-]","InChI=1S/C8H10N2O2/c1-6(2)7-5-9-4-3-8(7)10(11)12/h3-6H,1-2H3","pKaH1",2.22,20,,"E3bg","Approximate","E21",,,"pyridine, 3-isopropyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5225","CC(C)c1cnccc1[N+](=O)[O-]","InChI=1S/C8H10N2O2/c1-6(2)7-5-9-4-3-8(7)10(11)12/h3-6H,1-2H3","pKaH1",2.13,35,,"E3bg","Approximate","E21",,,"pyridine, 3-isopropyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5226","O=[N+]([O-])c1cccnc1S","InChI=1S/C5H4N2O2S/c8-7(9)4-2-1-3-6-5(4)10/h1-3H,(H,6,10)","pKaH1",-2.49,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","B20",,,"pyridine, 2-mercapto-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5226","O=[N+]([O-])c1cccnc1S","InChI=1S/C5H4N2O2S/c8-7(9)4-2-1-3-6-5(4)10/h1-3H,(H,6,10)","pKa1",6.9,20,"C=10-4M, I=0.01","O5","Approximate","B20",,,"pyridine, 2-mercapto-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5227","O=[N+]([O-])c1ccc(S)nc1","InChI=1S/C5H4N2O2S/c8-7(9)4-1-2-5(10)6-3-4/h1-3H,(H,6,10)","pKaH1",-3,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","B20",,,"pyridine, 2-mercapto-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5227","O=[N+]([O-])c1ccc(S)nc1","InChI=1S/C5H4N2O2S/c8-7(9)4-1-2-5(10)6-3-4/h1-3H,(H,6,10)","pKa1",6.59,20,"C=4x10-5M spectrophotometric titration","O5","Approximate","B20",,,"pyridine, 2-mercapto-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5228","COc1ccccn1","InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",3.28,20,,"E3bg","Uncertain","S45",,,"pyridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5229","COc1cccnc1","InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",4.78,25,"I=0.005-0.025","O1, R4","Approximate","F5",,,"pyridine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5230","COc1ccncc1","InChI=1S/C6H7NO/c1-8-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",6.58,25,"I=0.005-0.025","O1, R4","Approximate","F5",,,"pyridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5231","COC(=O)c1cc(OC)cc(C(=O)OC)n1","InChI=1S/C10H11NO5/c1-14-6-4-7(9(12)15-2)11-8(5-6)10(13)16-3/h4-5H,1-3H3","pKaH1",0.18,20,"In aq. H2SO4 solutions","O6","Approximate","G22",,,"pyridine, 4-methoxy-2,6-bis(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5232","COC(=O)c1cccnc1","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","pKaH1",3.09,25,"I=0.02-0.10","O1, R4","Approximate","F5",,,"pyridine, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5233","COC(=O)c1ccncc1","InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3","pKaH1",3.49,25,"I=0.005-0.025","O1, R4","Approximate","F5",,,"pyridine, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5234","COC(=O)c1ccc(OC)nc1C(=O)OC","InChI=1S/C10H11NO5/c1-14-7-5-4-6(9(12)15-2)8(11-7)10(13)16-3/h4-5H,1-3H3","pKaH1",-2.27,20,"C=10-4M, Ho scale, aq. H2SO4 solutions","O6","Uncertain","S45c",,,"pyridine, 2-methoxy-5,6-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5235","COCc1ccc(OC)nc1COC","InChI=1S/C10H15NO3/c1-12-6-8-4-5-10(14-3)11-9(8)7-13-2/h4-5H,6-7H2,1-3H3","pKaH1",2.55,20,"C=10-4M, I=0.01","O5","Approximate","S45b",,,"pyridine, 2-methoxy-5,6-di(methoxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5236","COc1ccc(C)c(C)n1","InChI=1S/C8H11NO/c1-6-4-5-8(10-3)9-7(6)2/h4-5H,1-3H3","pKaH1",4.86,20,"C=10-4M, I=0.01","O6","Approximate","S45b",,,"pyridine, 2-methoxy-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5237","COc1ccc(CSC)c(CSC)n1","InChI=1S/C10H15NOS2/c1-12-10-5-4-8(6-13-2)9(11-10)7-14-3/h4-5H,6-7H2,1-3H3","pKaH1",2.64,20,"C=10-4M, I=0.01","O5","Approximate","S45b",,,"pyridine, 2-methoxy-5,6-di(methythiomethyl)-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5238","COc1ccc(C)cn1","InChI=1S/C7H9NO/c1-6-3-4-7(9-2)8-5-6/h3-5H,1-2H3","pKaH1",3.73,20,,"E3bg","Approximate","S45",,,"pyridine, 2-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5239","COc1ccncc1[N+](=O)[O-]","InChI=1S/C6H6N2O3/c1-11-6-2-3-7-4-5(6)8(9)10/h2-4H,1H3","pKaH1",2.63,"not_stated","C=0.015M","E3bg","Uncertain","J12",,,"pyridine, 4-methoxy-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5240","Cc1ccccn1","InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",5.995,20,,"E3bg","Reliable","P38",,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5240","Cc1ccccn1","InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",5.957,25,,"E3bg","Reliable","P38",,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5240","Cc1ccccn1","InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",6.06,25,"I=0.1,""mixed"" constant","E3bg","Approximate","K1",,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5240","Cc1ccccn1","InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",6.05,20,"I=0.001(KCl), C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5240","Cc1ccccn1","InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",5.87,30,"I=0.001(KCl), C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5240","Cc1ccccn1","InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",5.69,40,"I=0.001(KCl), C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5240","Cc1ccccn1","InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",5.57,50,"I=0.001(KCl), C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results",,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5241","Cc1cccnc1","InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",5.751,20,"Other measurements: K1","E3bg","Reliable","P38",," Other measurements: K1","pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5241","Cc1cccnc1","InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",5.703,25,"Other measurements: K1","E3bg","Reliable","P38",," Other measurements: K1","pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5241","Cc1cccnc1","InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",5.617,30,"Other measurements: K1","E3bg","Reliable","P38",," Other measurements: K1","pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5241","Cc1cccnc1","InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",5.67,25,"I=0.005 to 0.025","O1, R4","Approximate","F5",," Other measurements: K1","pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5241","Cc1cccnc1","InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",5.75,20,"I=0.001(KCl), C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results"," Other measurements: K1","pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5241","Cc1cccnc1","InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",5.58,30,"I=0.001(KCl), C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results"," Other measurements: K1","pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5241","Cc1cccnc1","InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",5.42,40,"I=0.001(KCl), C~10-4M","O5","Approximate","P16","Thermodynamic quantities are calculated from the results"," Other measurements: K1","pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5241","Cc1cccnc1","InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3","pKaH1",5.31,50,,"O5","Approximate","P16","Thermodynamic quantities are calculated from the results"," Other measurements: K1","pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5242","Cc1ccncc1","InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",6.06,20,,"E3bg","Reliable","P38",,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5242","Cc1ccncc1","InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",5.992,25,,"E3bg","Reliable","P38",,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5242","Cc1ccncc1","InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",5.942,30,,"E3bg","Reliable","P38",,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5242","Cc1ccncc1","InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",6.03,25,"I=0.005 to 0.025","O1, R4","Approximate","F5",,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5242","Cc1ccncc1","InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",6.1,20,"I=0.001 (Kcl), C~10-4M","O5","Approximate","P16",,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5242","Cc1ccncc1","InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",5.92,30,"I=0.001 (Kcl), C~10-4M","O5","Approximate","P16",,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5242","Cc1ccncc1","InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",5.74,40,"I=0.001 (Kcl), C~10-4M","O5","Approximate","P16",,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5243","CNc1ncccc1[N+](=O)[O-]","InChI=1S/C6H7N3O2/c1-7-6-5(9(10)11)3-2-4-8-6/h2-4H,1H3,(H,7,8)","pKaH1",2.41,20,,"O5","Approximate","B88",,,"pyridine, 2-methylamino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5244","CNc1ccc([N+](=O)[O-])cn1","InChI=1S/C6H7N3O2/c1-7-6-3-2-5(4-8-6)9(10)11/h2-4H,1H3,(H,7,8)","pKaH1",2.74,20,,"O5","Approximate","B88",,,"pyridine, 2-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5245","CNc1ccncc1[N+](=O)[O-]","InChI=1S/C6H7N3O2/c1-7-5-2-3-8-4-6(5)9(10)11/h2-4H,1H3,(H,7,8)","pKaH1",5.19,20,"C=4x10-5M","O5","Approximate","B15",,,"pyridine, 4-methylamino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5246","Cc1cccnc1N[N+](=O)[O-]","InChI=1S/C6H7N3O2/c1-5-3-2-4-7-6(5)8-9(10)11/h2-4H,1H3,(H,7,8)","pKaH1",-0.89,20,"In aq. H2SO4 solutions","O6","Uncertain","B70",,,"pyridine, 3-methyl-2-nitramino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5246","Cc1cccnc1N[N+](=O)[O-]","InChI=1S/C6H7N3O2/c1-5-3-2-4-7-6(5)8-9(10)11/h2-4H,1H3,(H,7,8)","pKa1",5.9,20,"In aq. H2SO4 solutions","O5","Approximate","B70",,,"pyridine, 3-methyl-2-nitramino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5248","Cc1cc([N+](=O)[O-])cnc1N[N+](=O)[O-]","InChI=1S/C6H6N4O4/c1-4-2-5(9(11)12)3-7-6(4)8-10(13)14/h2-3H,1H3,(H,7,8)","pKaH1",-3.45,20,"In aq. H2SO4 solutions","O6","Uncertain","B70",,,"pyridine, 3-methyl-2-nitramino-5-nitro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5248","Cc1cc([N+](=O)[O-])cnc1N[N+](=O)[O-]","InChI=1S/C6H6N4O4/c1-4-2-5(9(11)12)3-7-6(4)8-10(13)14/h2-3H,1H3,(H,7,8)","pKa1",3.59,20,"In aq. H2SO4 solutions","O5","Approximate","B70",,,"pyridine, 3-methyl-2-nitramino-5-nitro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5249","Cc1cnccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c1-5-4-7-3-2-6(5)8(9)10/h2-4H,1H3","pKaH1",2.29,5.4,"Thermodynamic quantities are derived from the result","E3bg","Approximate","E21",,,"pyridine, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5249","Cc1cnccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c1-5-4-7-3-2-6(5)8(9)10/h2-4H,1H3","pKaH1",2.23,20,"Thermodynamic quantities are derived from the result","E3bg","Approximate","E21",,,"pyridine, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5249","Cc1cnccc1[N+](=O)[O-]","InChI=1S/C6H6N2O2/c1-5-4-7-3-2-6(5)8(9)10/h2-4H,1H3","pKaH1",2.14,35,"Thermodynamic quantities are derived from the result","E3bg","Approximate","E21",,,"pyridine, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5250","CS(=O)c1ccccn1","InChI=1S/C6H7NOS/c1-9(8)6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",-0.16,20,"C=10-4M, Ho scale","O6","Uncertain","B23",,,"pyridine, 2-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5251","CS(=O)c1ccncc1","InChI=1S/C6H7NOS/c1-9(8)6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",2.94,20,"C=10-4M, I=0.01","O5","Approximate","B23",,,"pyridine, 4-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5252","CS(=O)(=O)c1ccccn1","InChI=1S/C6H7NO2S/c1-10(8,9)6-4-2-3-5-7-6/h2-5H,1H3","pKaH1",-1.5,20,"C=3x10-5M, Ho scale","O6","Uncertain","B21",,,"pyridine, 2-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5253","CS(=O)(=O)c1ccncc1","InChI=1S/C6H7NO2S/c1-10(8,9)6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",1.62,20,"C=3x10-5M, aq. HCl solutions, Ho scale","O6","Approximate","B21",,,"pyridine, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5254","CSc1ccncc1","InChI=1S/C6H7NS/c1-8-6-2-4-7-5-3-6/h2-5H,1H3","pKaH1",1.98,20,"In aq. HCl solutions, spectrophotometric titration","O5","Approximate","B20",,,"pyridine, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5255","CSCc1ccccn1","InChI=1S/C7H9NS/c1-9-6-7-4-2-3-5-8-7/h2-5H,6H2,1H3","pKaH1",4.61,25,"I=0.1, ""mixed"" constant","E3bg","Approximate","K1",,,"pyridine, 2-methylthiomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5255","CSCc1ccccn1","InChI=1S/C7H9NS/c1-9-6-7-4-2-3-5-8-7/h2-5H,6H2,1H3","pKaH1",4.67,25,"I=0.1, ""mixed"" constant","O5","Approximate","K1",,,"pyridine, 2-methylthiomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5256","CSc1ccc([N+](=O)[O-])cn1","InChI=1S/C6H6N2O2S/c1-11-6-3-2-5(4-7-6)8(9)10/h2-4H,1H3","pKaH1",-0.29,20,"C=3x10-5M. - Ho scale, aq. HCl solutions","O6","Uncertain","B20",,,"pyridine, 2-methylthio-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5257","O=[N+]([O-])c1cccnc1","InChI=1S/C5H4N2O2/c8-7(9)5-2-1-3-6-4-5/h1-4H","pKaH1",1.18,25,,"O1, R4","Approximate","F5",,,"pyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5258","O=[N+]([O-])c1ccncc1","InChI=1S/C5H4N2O2/c8-7(9)5-1-3-6-4-2-5/h1-4H","pKaH1",1.65,5.4,,"E3bg","Approximate","E21","Thermodynamic quantities are derived from the results",,"pyridine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5258","O=[N+]([O-])c1ccncc1","InChI=1S/C5H4N2O2/c8-7(9)5-1-3-6-4-2-5/h1-4H","pKaH1",1.61,20,,"E3bg","Approximate","E21","Thermodynamic quantities are derived from the results",,"pyridine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5258","O=[N+]([O-])c1ccncc1","InChI=1S/C5H4N2O2/c8-7(9)5-1-3-6-4-2-5/h1-4H","pKaH1",1.57,35,,"E3bg","Approximate","E21","Thermodynamic quantities are derived from the results",,"pyridine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5258","O=[N+]([O-])c1ccncc1","InChI=1S/C5H4N2O2/c8-7(9)5-1-3-6-4-2-5/h1-4H","pKaH1",1.39,25,,"O1, R4","Approximate","F5",,,"pyridine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5261","Brc1nc(Br)c(Br)c(Br)c1Br","InChI=1S/C5Br5N/c6-1-2(7)4(9)11-5(10)3(1)8","pKaH1",-5.23,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","J8",,,"pyridine, 2,3,4,5,6-pentabromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5262","O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O","InChI=1S/C10H5NO10/c12-6(13)1-2(7(14)15)4(9(18)19)11-5(10(20)21)3(1)8(16)17/h(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)","pKa1",0.5,25,,"E3bg","Very uncertain","O5",,,"pyridine, pentacarboxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp5262","O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O","InChI=1S/C10H5NO10/c12-6(13)1-2(7(14)15)4(9(18)19)11-5(10(20)21)3(1)8(16)17/h(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)","pKa2",1.97,25,,"E3bg","Uncertain","O5",,,"pyridine, pentacarboxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A","25 (assumed)", +"perrin_supp5262","O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O","InChI=1S/C10H5NO10/c12-6(13)1-2(7(14)15)4(9(18)19)11-5(10(20)21)3(1)8(16)17/h(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)","pKa3",3.46,25,,"E3bg","Uncertain","O5",,,"pyridine, pentacarboxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A","25 (assumed)", +"perrin_supp5262","O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O","InChI=1S/C10H5NO10/c12-6(13)1-2(7(14)15)4(9(18)19)11-5(10(20)21)3(1)8(16)17/h(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)","pKa4",4.91,25,,"E3bg","Uncertain","O5",,,"pyridine, pentacarboxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A","25 (assumed)", +"perrin_supp5262","O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O","InChI=1S/C10H5NO10/c12-6(13)1-2(7(14)15)4(9(18)19)11-5(10(20)21)3(1)8(16)17/h(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)","pKa5",6.43,25,,"E3bg","Uncertain","O5",,,"pyridine, pentacarboxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A","25 (assumed)", +"perrin_supp5263","Clc1nc(Cl)c(Cl)c(Cl)c1Cl","InChI=1S/C5Cl5N/c6-1-2(7)4(9)11-5(10)3(1)8","pKaH1",-6.02,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","J8",,,"pyridine, 2,3,4,5,6-pentachloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5264","O=C(Cc1ccccn1)c1ccccc1","InChI=1S/C13H11NO/c15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14-12/h1-9H,10H2","pKaH1",5.03,"not_stated","C=0.004M","O5","Uncertain","K9",,,"pyridine, 2-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5264","O=C(Cc1ccccn1)c1ccccc1","InChI=1S/C13H11NO/c15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14-12/h1-9H,10H2","pKa1",13.27,"not_stated","C=0.004M","O6","Uncertain","K9",,,"pyridine, 2-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5265","O=C(Cc1cccnc1)c1ccccc1","InChI=1S/C13H11NO/c15-13(12-6-2-1-3-7-12)9-11-5-4-8-14-10-11/h1-8,10H,9H2","pKaH1",4.87,"not_stated","Insufficient details","E3bg","Uncertain","K9",,,"pyridine, 3-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5265","O=C(Cc1cccnc1)c1ccccc1","InChI=1S/C13H11NO/c15-13(12-6-2-1-3-7-12)9-11-5-4-8-14-10-11/h1-8,10H,9H2","pKa1",13.71,"not_stated","C=0.006M","O6","Uncertain","K9",,,"pyridine, 3-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5266","O=C(Cc1ccncc1)c1ccccc1","InChI=1S/C13H11NO/c15-13(12-4-2-1-3-5-12)10-11-6-8-14-9-7-11/h1-9H,10H2","pKaH1",4.93,"not_stated","Insufficient details","E3bg","Uncertain","K9",,,"pyridine, 4-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5266","O=C(Cc1ccncc1)c1ccccc1","InChI=1S/C13H11NO/c15-13(12-4-2-1-3-5-12)10-11-6-8-14-9-7-11/h1-9H,10H2","pKa1",12.46,"not_stated","C=0.005M","O6","Uncertain","K9",,,"pyridine, 4-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5270","c1ccc(-c2ccccn2)cc1","InChI=1S/C11H9N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-9H","pKaH1",4.77,25,"I=0.1, ""mixed"" constant","E3bg","Approximate","K1",,,"pyridine, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5271","c1ccc(-c2ccncc2)cc1","InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H","pKaH1",5.35,25,"I=0.005 to 0.025","O1, R4","Approximate","F5",,,"pyridine, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5272","O=S(=O)(Cc1ccccn1)c1ccccc1","InChI=1S/C12H11NO2S/c14-16(15,12-7-2-1-3-8-12)10-11-6-4-5-9-13-11/h1-9H,10H2","pKaH1",2.54,,"Insufficient experimental details","O5","Uncertain","G17",,,"pyridine, 2-phenylsulphonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5273","O=S(=O)(Cc1cccnc1)c1ccccc1","InChI=1S/C12H11NO2S/c14-16(15,12-6-2-1-3-7-12)10-11-5-4-8-13-9-11/h1-9H,10H2","pKaH1",3.67,,"Insufficient experimental details","O5","Uncertain","G17",,,"pyridine, 3-phenylsulphonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5274","O=S(=O)(Cc1ccncc1)c1ccccc1","InChI=1S/C12H11NO2S/c14-16(15,12-4-2-1-3-5-12)10-11-6-8-13-9-7-11/h1-9H,10H2","pKaH1",3.75,,"Insufficient experimental details","O5","Uncertain","G17",,,"pyridine, 4-phenylsulphonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5276","CCCc1ccncc1","InChI=1S/C8H11N/c1-2-3-8-4-6-9-7-5-8/h4-7H,2-3H2,1H3","pKaH1",6.05,25,"I=0.005 to 0.025","O1, R4","Approximate","F5",,,"pyridine, 4-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5277","c1ccc(-c2ccccn2)nc1","InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H","pKaH1",4.48,25,"I=0.1 (KCl), , concentration constant","E3bg","Approximate","I6",," Other measurements: A55","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5277","c1ccc(-c2ccccn2)nc1","InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H","pKaH1",4.51,25,"I=0.1 (KCl), concentration constant, acetate buffers","O5","Approximate","I6",," Other measurements: A55","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5277","c1ccc(-c2ccccn2)nc1","InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H","pKaH1",4.62,30.3,"I=1(KCl), C=0.03M, ""mixed"" constant","E3bg","Approximate","D5",," Other measurements: A55","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5277","c1ccc(-c2ccccn2)nc1","InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H","pKaH1",4.33,25,"I=0.1-1.0, extrapolated to I=0","E3bg","Approximate","M1",," Other measurements: A55","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5278","c1cc(-c2ccncc2)ccn1","InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H","pKaH1",4.82,26,"I=0.05-0.20, extrapolated to I=0","E3bg","Approximate","M25",,,"pyridine, 4-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5278","c1cc(-c2ccncc2)ccn1","InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H","pKaH2",3.03,26,"I=0.05-0.20, extrapolated to I=0","E3bg","Approximate","M25",,,"pyridine, 4-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5279","C(=C/c1ccccn1)\c1ccccn1","InChI=1S/C12H10N2/c1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12/h1-10H/b8-7+","pKaH1",4.8,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra","O","Uncertain","B40",,,"pyridine, trans-2-(2-pyridyl)ethenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","~25","10% ethanol" +"perrin_supp5279","C(=C/c1ccccn1)\c1ccccn1","InChI=1S/C12H10N2/c1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12/h1-10H/b8-7+","pKaH2",2.4,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra","O","Uncertain","B40",,,"pyridine, trans-2-(2-pyridyl)ethenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","~25","10% ethanol" +"perrin_supp5280","C(=C/c1ccccn1)\c1cccnc1","InChI=1S/C12H10N2/c1-2-9-14-12(5-1)7-6-11-4-3-8-13-10-11/h1-10H/b7-6+","pKaH1",5,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra","O","Uncertain","B40",,,"pyridine, trans-2-(3-pyridylethenyl)-","['manual_inconsistent']",1,,"perrin_supp",,"AH","~25","10% ethanol" +"perrin_supp5280","C(=C/c1ccccn1)\c1cccnc1","InChI=1S/C12H10N2/c1-2-9-14-12(5-1)7-6-11-4-3-8-13-10-11/h1-10H/b7-6+","pKaH2",3,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra","O","Uncertain","B40",,,"pyridine, trans-2-(3-pyridylethenyl)-","['manual_inconsistent']",1,,"perrin_supp",,"AH","~25","10% ethanol" +"perrin_supp5281","C(=C/c1ccccn1)\c1ccncc1","InChI=1S/C12H10N2/c1-2-8-14-12(3-1)5-4-11-6-9-13-10-7-11/h1-10H/b5-4+","pKaH1",5.5,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra","O","Uncertain","B40",,,"pyridine, trans-2-(4-pyridylethenyl)-","['manual_inconsistent']",1,,"perrin_supp",,"AH","~25","10% ethanol" +"perrin_supp5281","C(=C/c1ccccn1)\c1ccncc1","InChI=1S/C12H10N2/c1-2-8-14-12(3-1)5-4-11-6-9-13-10-7-11/h1-10H/b5-4+","pKaH2",2.9,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra","O","Uncertain","B40",,,"pyridine, trans-2-(4-pyridylethenyl)-","['manual_inconsistent']",1,,"perrin_supp",,"AH","~25","10% ethanol" +"perrin_supp5282","C(=C/c1cccnc1)\c1cccnc1","InChI=1S/C12H10N2/c1-3-11(9-13-7-1)5-6-12-4-2-8-14-10-12/h1-10H/b6-5+","pKaH1",5,2.65,"I=0.1(KCl), 10% ethanol, fluorescence spectra","O","Uncertain","B40",,,"pyridine, trans-3-(3-pyridylethenyl)-","['manual_inconsistent']",1,,"perrin_supp",,"AH","~2.65","10% ethanol" +"perrin_supp5282","C(=C/c1cccnc1)\c1cccnc1","InChI=1S/C12H10N2/c1-3-11(9-13-7-1)5-6-12-4-2-8-14-10-12/h1-10H/b6-5+","pKaH2",2.65,2.65,"I=0.1(KCl), 10% ethanol, fluorescence spectra","O","Uncertain","B40",,,"pyridine, trans-3-(3-pyridylethenyl)-","['manual_inconsistent']",1,,"perrin_supp",,"AH","~2.65","10% ethanol" +"perrin_supp5283","C(=C/c1cccnc1)\c1ccncc1","InChI=1S/C12H10N2/c1-2-12(10-14-7-1)4-3-11-5-8-13-9-6-11/h1-10H/b4-3+","pKaH1",5.6,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra","O","Uncertain","B40",,,"pyridine, trans-3-(4-pyridylethenyl)-","['manual_inconsistent']",1,,"perrin_supp",,"AH","~25","10% ethanol" +"perrin_supp5283","C(=C/c1cccnc1)\c1ccncc1","InChI=1S/C12H10N2/c1-2-12(10-14-7-1)4-3-11-5-8-13-9-6-11/h1-10H/b4-3+","pKaH2",3.35,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra","O","Uncertain","B40",,,"pyridine, trans-3-(4-pyridylethenyl)-","['manual_inconsistent']",1,,"perrin_supp",,"AH","~25","10% ethanol" +"perrin_supp5284","C(=C/c1ccncc1)\c1ccncc1","InChI=1S/C12H10N2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-10H/b2-1+","pKaH1",5.6,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra","O","Uncertain","B40",,,"pyridine, trans-4-(4-pyridylethenyl)-","['manual_inconsistent']",1,,"perrin_supp",,"AH","~25","10% ethanol" +"perrin_supp5284","C(=C/c1ccncc1)\c1ccncc1","InChI=1S/C12H10N2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-10H/b2-1+","pKaH2",3.65,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra","O","Uncertain","B40",,,"pyridine, trans-4-(4-pyridylethenyl)-","['manual_inconsistent']",1,,"perrin_supp",,"AH","~25","10% ethanol" +"perrin_supp5285","c1ccc(CCNCCc2ccccn2)nc1","InChI=1S/C14H17N3/c1-3-9-16-13(5-1)7-11-15-12-8-14-6-2-4-10-17-14/h1-6,9-10,15H,7-8,11-12H2","pKaH1",8.95,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","R22",,,"pyridine, 2-(2-pyridylethylaminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5285","c1ccc(CCNCCc2ccccn2)nc1","InChI=1S/C14H17N3/c1-3-9-16-13(5-1)7-11-15-12-8-14-6-2-4-10-17-14/h1-6,9-10,15H,7-8,11-12H2","pKaH2",4.08,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","R22",,,"pyridine, 2-(2-pyridylethylaminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5285","c1ccc(CCNCCc2ccccn2)nc1","InChI=1S/C14H17N3/c1-3-9-16-13(5-1)7-11-15-12-8-14-6-2-4-10-17-14/h1-6,9-10,15H,7-8,11-12H2","pKaH3",3.4,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","R22",,,"pyridine, 2-(2-pyridylethylaminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5286","c1ccc(CCNCc2ccccn2)nc1","InChI=1S/C13H15N3/c1-3-8-15-12(5-1)7-10-14-11-13-6-2-4-9-16-13/h1-6,8-9,14H,7,10-11H2","pKaH1",8.2,25,"I=0.1(KNO3)., concentration constants","E3bg","Approximate","R22",,,"pyridine, 2-(2-pyridylmethylaminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5286","c1ccc(CCNCc2ccccn2)nc1","InChI=1S/C13H15N3/c1-3-8-15-12(5-1)7-10-14-11-13-6-2-4-9-16-13/h1-6,8-9,14H,7,10-11H2","pKaH2",4,25,"I=0.1(KNO3)., concentration constants","E3bg","Approximate","R22",,,"pyridine, 2-(2-pyridylmethylaminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5286","c1ccc(CCNCc2ccccn2)nc1","InChI=1S/C13H15N3/c1-3-8-15-12(5-1)7-10-14-11-13-6-2-4-9-16-13/h1-6,8-9,14H,7,10-11H2","pKaH3",2.22,25,"I=0.1(KNO3)., concentration constants","E3bg","Approximate","R22",,,"pyridine, 2-(2-pyridylmethylaminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5287","c1ccc(CNCCNCc2ccccn2)nc1","InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2","pKaH1",8.28,25,"I=0.1(KCl), C=0.01M, f_HCl=0.796, concentration constants","E3bg","Approximate","G34",,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5287","c1ccc(CNCCNCc2ccccn2)nc1","InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2","pKaH2",5.47,25,"I=0.1(KCl), C=0.01M, f_HCl=0.796, concentration constants","E3bg","Approximate","G34",,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5287","c1ccc(CNCCNCc2ccccn2)nc1","InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2","pKaH3",2,25,"I=0.1(KCl), C=0.01M, f_HCl=0.796, concentration constants","E3bg","Uncertain","G34",,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp5287","c1ccc(CNCCNCc2ccccn2)nc1","InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2","pKaH4",1.8,25,"I=0.1(KCl), C=0.01M, f_HCl=0.796, concentration constants","E3bg","Uncertain","G34",,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp5287","c1ccc(CNCCNCc2ccccn2)nc1","InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2","pKaH1",8.34,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","L1",,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5287","c1ccc(CNCCNCc2ccccn2)nc1","InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2","pKaH2",5.45,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","L1",,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5287","c1ccc(CNCCNCc2ccccn2)nc1","InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2","pKaH3",1.81,25,"I=0.1(KNO3), concentration constants","E3bg","Uncertain","L1",,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp5287","c1ccc(CNCCNCc2ccccn2)nc1","InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2","pKaH4",1.62,25,"I=0.1(KNO3), concentration constants","E3bg","Uncertain","L1",,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp5288","c1ccc(CNCc2ccccn2)nc1","InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2","pKaH1",7.3,25,"I=0.1(KNO3), C=0.002M, concentration constants","E3bg","Approximate","R22",,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5288","c1ccc(CNCc2ccccn2)nc1","InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2","pKaH2",2.6,25,"I=0.1(KNO3), C=0.002M, concentration constants","E3bg","Approximate","R22",,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5288","c1ccc(CNCc2ccccn2)nc1","InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2","pKaH3",1.12,25,"I=0.1(KNO3), C=0.002M, concentration constants","E3bg","Uncertain","R22",,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp5288","c1ccc(CNCc2ccccn2)nc1","InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2","pKaH1",7.27,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants","E3bg","Approximate","G34",,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5288","c1ccc(CNCc2ccccn2)nc1","InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2","pKaH2",2.41,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants","E3bg","Approximate","G34",,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5288","c1ccc(CNCc2ccccn2)nc1","InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2","pKaH3",1.75,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants","E3bg","Uncertain","G34",,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp5289","c1cncc(CNCc2cccnc2)c1","InChI=1S/C12H13N3/c1-3-11(7-13-5-1)9-15-10-12-4-2-6-14-8-12/h1-8,15H,9-10H2","pKaH1",7.15,25,"I=0.1(KNO3), C=0.002M, “mixed” constants","E3bg","Approximate","R20",,,"pyridine, 3-(3-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5289","c1cncc(CNCc2cccnc2)c1","InChI=1S/C12H13N3/c1-3-11(7-13-5-1)9-15-10-12-4-2-6-14-8-12/h1-8,15H,9-10H2","pKaH2",3.9,25,"I=0.1(KNO3), C=0.002M, “mixed” constants","E3bg","Approximate","R20",,,"pyridine, 3-(3-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5289","c1cncc(CNCc2cccnc2)c1","InChI=1S/C12H13N3/c1-3-11(7-13-5-1)9-15-10-12-4-2-6-14-8-12/h1-8,15H,9-10H2","pKaH3",2.95,25,"I=0.1(KNO3), C=0.002M, “mixed” constants","E3bg","Approximate","R20",,,"pyridine, 3-(3-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5290","C(=C/c1cccnc1)\c1ccccc1","InChI=1S/C13H11N/c1-2-5-12(6-3-1)8-9-13-7-4-10-14-11-13/h1-11H/b9-8+","pKaH1",4.75,25,"I=0.1(KCl), 15% ethanol, fluorescence spectra","O","Uncertain","B40",," For values of styrylpyridines and derivatives in 15% aqueous ethanol see C6","pyridine, trans-3-styryl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","~25","15% ethanol" +"perrin_supp5291","O=S(=O)(O)c1ccccn1","InChI=1S/C5H5NO3S/c7-10(8,9)5-3-1-2-4-6-5/h1-4H,(H,7,8,9)","pKa1",1.75,25,,"O5","Approximate","E24",,,"pyridine, 2-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5292","O=S(=O)(O)c1cccnc1","InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)","pKa1",3.22,25,,"O5","Approximate","E24",,,"pyridine, 3-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5293","O=S(=O)(O)c1ccncc1","InChI=1S/C5H5NO3S/c7-10(8,9)5-1-3-6-4-2-5/h1-4H,(H,7,8,9)","pKa1",3.44,25,,"O5","Approximate","E24",,,"pyridine, 4-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5294","Brc1cnc(Br)c(Br)c1Br","InChI=1S/C5HBr4N/c6-2-1-10-5(9)4(8)3(2)7/h1H","pKaH1",-2.47,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","J8",,,"pyridine, 2,3,4,5-tetrabromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5295","Brc1cc(Br)c(Br)nc1Br","InChI=1S/C5HBr4N/c6-2-1-3(7)5(9)10-4(2)8/h1H","pKaH1",-4.9,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","J8",,,"pyridine, 2,3,5,6-tetrabromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5296","O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1C(=O)O","InChI=1S/C9H5NO8/c11-6(12)2-1-3(7(13)14)5(9(17)18)10-4(2)8(15)16/h1H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)","pKa1","~1.2",25,,"E3bg","Uncertain","O5",,,"pyridine, 2,3,5,6-tetracarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5296","O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1C(=O)O","InChI=1S/C9H5NO8/c11-6(12)2-1-3(7(13)14)5(9(17)18)10-4(2)8(15)16/h1H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)","pKa2",2.54,25,,"E3bg","Uncertain","O5",,,"pyridine, 2,3,5,6-tetracarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5296","O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1C(=O)O","InChI=1S/C9H5NO8/c11-6(12)2-1-3(7(13)14)5(9(17)18)10-4(2)8(15)16/h1H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)","pKa3",4.16,25,,"E3bg","Uncertain","O5",,,"pyridine, 2,3,5,6-tetracarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5296","O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1C(=O)O","InChI=1S/C9H5NO8/c11-6(12)2-1-3(7(13)14)5(9(17)18)10-4(2)8(15)16/h1H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)","pKa4",5.58,25,,"E3bg","Uncertain","O5",,,"pyridine, 2,3,5,6-tetracarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5297","Clc1cc(Cl)c(Cl)nc1Cl","InChI=1S/C5HCl4N/c6-2-1-3(7)5(9)10-4(2)8/h1H","pKaH1",-5.5,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","J8",,,"pyridine, 2,3,5,6-tetrachloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5298","Cn1c(Cl)c(Cl)c(Cl)c(Cl)c1=O","InChI=1S/C6H3Cl4NO/c1-11-5(10)3(8)2(7)4(9)6(11)12/h1H3","pKaH1",-0.76,20,"In aq. H2SO4 solutions","O6","Uncertain","K14",,,"pyridine, 3,4,5,6-tetrachloro-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5299","CCOc1nc(Cl)c(Cl)c(Cl)c1Cl","InChI=1S/C7H5Cl4NO/c1-2-13-7-5(10)3(8)4(9)6(11)12-7/h2H2,1H3","pKaH1",-1.72,20,"In aq. H2SO4 solutions","O6","Uncertain","K14",,,"pyridine, 3,4,5,6-tetrachloro-2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5300","CCOc1c(Cl)c(Cl)nc(Cl)c1Cl","InChI=1S/C7H5Cl4NO/c1-2-13-5-3(8)6(10)12-7(11)4(5)9/h2H2,1H3","pKaH1",-4.5,20,"In aq. H2SO4 solutions","O6","Uncertain","K14",,,"pyridine, 2,3,5,6-tetrachloro-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5301","Oc1nc(Cl)c(Cl)c(Cl)c1Cl","InChI=1S/C5HCl4NO/c6-1-2(7)4(9)10-5(11)3(1)8/h(H,10,11)","pKaH1",-1.2,20,"In aq. H2SO4 solutions","O6","Uncertain","K14",,,"pyridine, 3,4,5,6-tetrachloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5302","Oc1c(Cl)c(Cl)nc(Cl)c1Cl","InChI=1S/C5HCl4NO/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11)","pKaH1",-4.1,20,"In aq. H2SO4 solutions","O6","Uncertain","K14",,,"pyridine, 2,3,5,6-tetrachloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5302","Oc1c(Cl)c(Cl)nc(Cl)c1Cl","InChI=1S/C5HCl4NO/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11)","pKa1",2,20,"In aq. H2SO4 solutions","O6","Uncertain","K14",,,"pyridine, 2,3,5,6-tetrachloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"H2SO4" +"perrin_supp5303","C[C@@H]1C=CCCN1C","InChI=1S/C7H13N/c1-7-5-3-4-6-8(7)2/h3,5,7H,4,6H2,1-2H3/t7-/m1/s1","pKaH1",9.43,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"pyridine, 1,2,5,6-tetrahydro-1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5304","CC1=CCCN(C)C1","InChI=1S/C7H13N/c1-7-4-3-5-8(2)6-7/h4H,3,5-6H2,1-2H3","pKaH1",9.29,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"pyridine, 1,2,5,6-tetrahydro-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5305","CC1=CCN(C)CC1","InChI=1S/C7H13N/c1-7-3-5-8(2)6-4-7/h3H,4-6H2,1-2H3","pKaH1",9.45,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"pyridine, 1,2,5,6-tetrahydro-1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5306","CC1CC=CCN1C","InChI=1S/C7H13N/c1-7-5-3-4-6-8(7)2/h3-4,7H,5-6H2,1-2H3","pKaH1",9.49,25,"C=0.005M, value prob ably low","E3bg","Uncertain","L2a",,,"pyridine, 1,2,5,6-tetrahydro-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5307","CC1=CCNC(C)C1","InChI=1S/C7H13N/c1-6-3-4-8-7(2)5-6/h3,7-8H,4-5H2,1-2H3","pKaH1",10.23,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"pyridine, 1,2,5,6-tetrahydro-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5308","CC1=CCCCN1C","InChI=1S/C7H13N/c1-7-5-3-4-6-8(7)2/h5H,3-4,6H2,1-2H3","pKaH1",11.12,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"pyridine, 1,4,5,6-tetrahydro-1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5309","CC1(C)C=CC(=O)NC1=O","InChI=1S/C7H9NO2/c1-7(2)4-3-5(9)8-6(7)10/h3-4H,1-2H3,(H,8,9,10)","pKaH1",-5.7,"not_stated","C=10-4M, in aq. H2SO4 solutions","O6","Uncertain","K12",,,"pyridine, 1,2,3,6-tetrahydro-3,3-dimethyl-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5310","CC(C)C1=CCNCC1","InChI=1S/C8H15N/c1-7(2)8-3-5-9-6-4-8/h3,7,9H,4-6H2,1-2H3","pKaH1",10.36,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"pyridine, 1,2,5,6-tetrahydro-4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5311","CC(C)C1C=CCNC1","InChI=1S/C8H15N/c1-7(2)8-4-3-5-9-6-8/h3-4,7-9H,5-6H2,1-2H3","pKaH1",10.14,25,"C=0.005M. value probably low","E3bg","Uncertain","L2a",,,"pyridine, 1,2,5,6-tetrahydro-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5312","CN1CC=CCC1","InChI=1S/C6H11N/c1-7-5-3-2-4-6-7/h2-3H,4-6H2,1H3","pKaH1",9.28,25,"C=0.005M. value probably low","E3bg","Uncertain","L2a",,,"pyridine, 1,2,5,6-tetrahydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5313","CC1=CCCNC1","InChI=1S/C6H11N/c1-6-3-2-4-7-5-6/h3,7H,2,4-5H2,1H3","pKaH1",10.17,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"pyridine, 1,2,5,6-tetrahydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5314","CC1=CCNCC1","InChI=1S/C6H11N/c1-6-2-4-7-5-3-6/h2,7H,3-5H2,1H3","pKaH1",10.29,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"pyridine, 1,2,5,6-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5315","CC1=CC(C)N(C)CC1","InChI=1S/C8H15N/c1-7-4-5-9(3)8(2)6-7/h6,8H,4-5H2,1-3H3","pKaH1",9.7,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"pyridine, 1,2,5,6-tetrahydro-1,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5316","CC1=CC(C)CCN1C","InChI=1S/C8H15N/c1-7-4-5-9(3)8(2)6-7/h6-7H,4-5H2,1-3H3","pKaH1",11.03,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"pyridine, 1,4,5,6-tetrahydro-1,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5317","CC1=CCN(C)C(C)C1","InChI=1S/C8H15N/c1-7-4-5-9(3)8(2)6-7/h4,8H,5-6H2,1-3H3","pKaH1",9.75,25,"C=0.005M, value probably low","E3bg","Uncertain","L2a",,,"pyridine, 1,2,5,6-tetrahydro-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5318","COC(=O)c1cc(C(=O)OC)c(C(=O)OC)nc1C(=O)OC","InChI=1S/C13H13NO8/c1-19-10(15)6-5-7(11(16)20-2)9(13(18)22-4)14-8(6)12(17)21-3/h5H,1-4H3","pKaH1",1.99,25,,"E3bg","Approximate","O5",,,"pyridine, 2,3,5,6-tetra(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5319","Cc1nc(C)c(C)c([N+](=O)[O-])c1C","InChI=1S/C9H12N2O2/c1-5-7(3)10-8(4)6(2)9(5)11(12)13/h1-4H3","pKaH1",4.28,5.4,,"E3bg","Approximate","E21","Thermodynamic quantities are derived from the results",,"pyridine, 2,3,5,6-tetramethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5319","Cc1nc(C)c(C)c([N+](=O)[O-])c1C","InChI=1S/C9H12N2O2/c1-5-7(3)10-8(4)6(2)9(5)11(12)13/h1-4H3","pKaH1",4.08,20,,"E3bg","Approximate","E21","Thermodynamic quantities are derived from the results",,"pyridine, 2,3,5,6-tetramethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5319","Cc1nc(C)c(C)c([N+](=O)[O-])c1C","InChI=1S/C9H12N2O2/c1-5-7(3)10-8(4)6(2)9(5)11(12)13/h1-4H3","pKaH1",3.9,35,,"E3bg","Approximate","E21","Thermodynamic quantities are derived from the results",,"pyridine, 2,3,5,6-tetramethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5320","c1ccc(-c2nccs2)nc1","InChI=1S/C8H6N2S/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-6H","pKaH1",2.3,25,"I=0.1(KNO3)","O5","Approximate","K2",,,"pyridine, 2-(2-thiazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5321","c1ccc(-c2cscn2)nc1","InChI=1S/C8H6N2S/c1-2-4-9-7(3-1)8-5-11-6-10-8/h1-6H","pKaH1",4.1,25,"I=0.1(KNO3)","O5","Approximate","K2",,,"pyridine, 2-(4-thiazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5322","c1ccc(-c2cncs2)nc1","InChI=1S/C8H6N2S/c1-2-4-10-7(3-1)8-5-9-6-11-8/h1-6H","pKaH1",2.79,25,"I=0.1(KNO3)","O5","Approximate","K2",,,"pyridine, 2-(5-thiazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5323","c1ccc(-c2cccs2)nc1","InChI=1S/C9H7NS/c1-2-6-10-8(4-1)9-5-3-7-11-9/h1-7H","pKaH1",5.59,25,"I=0.1, ""mixed"" constant","E3bg","Approximate","K1",,,"pyridine, 2-(2-thienyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5323","c1ccc(-c2cccs2)nc1","InChI=1S/C9H7NS/c1-2-6-10-8(4-1)9-5-3-7-11-9/h1-7H","pKaH1",5.58,25,"I=0.1, ""mixed"" constant","O5","Approximate","K1",,,"pyridine, 2-(2-thienyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5324","Brc1ccnc(Br)c1Br","InChI=1S/C5H2Br3N/c6-3-1-2-9-5(8)4(3)7/h1-2H","pKaH1",-1.07,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","J8",,,"pyridine, 2,3,4-tribromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5325","Brc1ccc(Br)c(Br)n1","InChI=1S/C5H2Br3N/c6-3-1-2-4(7)9-5(3)8/h1-2H","pKaH1",-3.81,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","J8",,,"pyridine, 2,3,6-tribromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5326","Brc1cc(Br)nc(Br)c1","InChI=1S/C5H2Br3N/c6-3-1-4(7)9-5(8)2-3/h1-2H","pKaH1",-3.36,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","J8",,,"pyridine, 2,4,6-tribromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5327","Brc1cncc(Br)c1Br","InChI=1S/C5H2Br3N/c6-3-1-9-2-4(7)5(3)8/h1-2H","pKaH1",0.45,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","J8",,,"pyridine, 3,4,5-tribromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5328","O=C(O)c1cncc(C(=O)O)c1C(=O)O","InChI=1S/C8H5NO6/c10-6(11)3-1-9-2-4(7(12)13)5(3)8(14)15/h1-2H,(H,10,11)(H,12,13)(H,14,15)","pKa1",2.01,25,,"E3bg","Uncertain","O5",,,"pyridine, 3,4,5-tricarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5328","O=C(O)c1cncc(C(=O)O)c1C(=O)O","InChI=1S/C8H5NO6/c10-6(11)3-1-9-2-4(7(12)13)5(3)8(14)15/h1-2H,(H,10,11)(H,12,13)(H,14,15)","pKa2",3.69,25,,"E3bg","Uncertain","O5",,,"pyridine, 3,4,5-tricarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5328","O=C(O)c1cncc(C(=O)O)c1C(=O)O","InChI=1S/C8H5NO6/c10-6(11)3-1-9-2-4(7(12)13)5(3)8(14)15/h1-2H,(H,10,11)(H,12,13)(H,14,15)","pKa3",5.48,25,,"E3bg","Uncertain","O5",,,"pyridine, 3,4,5-tricarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5329","Cn1cc(Cl)c(=O)c(Cl)c1Cl","InChI=1S/C6H4Cl3NO/c1-10-2-3(7)5(11)4(8)6(10)9/h2H,1H3","pKaH1",-2.06,20,"In aq. H2SO4 solutions","O6","Uncertain","G22",,,"pyridine, 2,3,5-trichloro-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5330","O=c1c(Cl)c[nH]c(Cl)c1Cl","InChI=1S/C5H2Cl3NO/c6-2-1-9-5(8)3(7)4(2)10/h1H,(H,9,10)","pKaH1",-2.11,20,"In aq. H2SO4 solutions","O6","Uncertain","G22",,,"pyridine, 2,3,5-trichloro-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5330","O=c1c(Cl)c[nH]c(Cl)c1Cl","InChI=1S/C5H2Cl3NO/c6-2-1-9-5(8)3(7)4(2)10/h1H,(H,9,10)","pKa1",3.97,20,"In formate buffers, I=0.01","O5","Approximate","G22",,,"pyridine, 2,3,5-trichloro-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5331","COc1c(Cl)cnc(Cl)c1Cl","InChI=1S/C6H4Cl3NO/c1-11-5-3(7)2-10-6(9)4(5)8/h2H,1H3","pKaH1",-2.06,20,"In aq. H2SO4 solutions","O6","Uncertain","G22",,,"pyridine, 2,3,5-trichloro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5332","Cc1cc(C)nc(C)c1","InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3","pKaH1",7.25,25,,"E3bg","Approximate","O5",,,"pyridine, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5334","C(=NNc1ccccn1)c1ccccn1","InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)","pKaH1",5.93,5,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5","Approximate","G32",,,"Pyridine-2-aldehyde-2'-pyridylhydrazone-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5334","C(=NNc1ccccn1)c1ccccn1","InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)","pKaH2",3.2,5,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5","Approximate","G32",,,"Pyridine-2-aldehyde-2'-pyridylhydrazone-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5334","C(=NNc1ccccn1)c1ccccn1","InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)","pKaH1",5.77,15,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5","Approximate","G32",,,"Pyridine-2-aldehyde-2'-pyridylhydrazone-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5334","C(=NNc1ccccn1)c1ccccn1","InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)","pKaH2",3.07,15,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5","Approximate","G32",,,"Pyridine-2-aldehyde-2'-pyridylhydrazone-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5334","C(=NNc1ccccn1)c1ccccn1","InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)","pKaH1",5.62,25,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5","Approximate","G32",,,"Pyridine-2-aldehyde-2'-pyridylhydrazone-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5334","C(=NNc1ccccn1)c1ccccn1","InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)","pKaH2",2.91,25,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5","Approximate","G32",,,"Pyridine-2-aldehyde-2'-pyridylhydrazone-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5334","C(=NNc1ccccn1)c1ccccn1","InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)","pKaH1",5.53,30,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5","Approximate","G32",,,"Pyridine-2-aldehyde-2'-pyridylhydrazone-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5334","C(=NNc1ccccn1)c1ccccn1","InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)","pKaH2",2.83,30,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5","Approximate","G32",,,"Pyridine-2-aldehyde-2'-pyridylhydrazone-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5334","C(=NNc1ccccn1)c1ccccn1","InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)","pKaH1",5.34,40,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5","Approximate","G32",,,"Pyridine-2-aldehyde-2'-pyridylhydrazone-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5334","C(=NNc1ccccn1)c1ccccn1","InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)","pKaH2",2.73,40,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5","Approximate","G32",,,"Pyridine-2-aldehyde-2'-pyridylhydrazone-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5334","C(=NNc1ccccn1)c1ccccn1","InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)","pKaH1",5.18,50,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5","Approximate","G32",,,"Pyridine-2-aldehyde-2'-pyridylhydrazone-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5334","C(=NNc1ccccn1)c1ccccn1","InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)","pKaH2",2.61,50,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5","Approximate","G32",,,"Pyridine-2-aldehyde-2'-pyridylhydrazone-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5334","C(=NNc1ccccn1)c1ccccn1","InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)","pKaH1",5.11,60,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5","Approximate","G32",,,"Pyridine-2-aldehyde-2'-pyridylhydrazone-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5334","C(=NNc1ccccn1)c1ccccn1","InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)","pKaH2",2.53,60,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5","Approximate","G32",,,"Pyridine-2-aldehyde-2'-pyridylhydrazone-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5334","C(=NNc1ccccn1)c1ccccn1","InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)","pKaH1",5.71,25,"C=0.001M, as hydrochloride","E3bg","Approximate","G33",,,"Pyridine-2-aldehyde-2'-pyridylhydrazone-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5334","C(=NNc1ccccn1)c1ccccn1","InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)","pKaH2",2.87,25,"C=0.001M, as hydrochloride","E3bg","Approximate","G33",,,"Pyridine-2-aldehyde-2'-pyridylhydrazone-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5335","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKaH1",3.51,15,"I=0.001-.05, extrapolation against I^(1/2)","O5","Approximate","H18",,,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp5335","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKaH1",3.42,25,"I=0.001-.05, extrapolation against I^(1/2)","O5","Approximate","H18",,,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp5335","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKaH1",3.34,34,"I=0.001-.05, extrapolation against I^(1/2)","O5","Approximate","H18",,,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp5335","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKaH1",3.29,41.5,"I=0.001-.05, extrapolation against I^(1/2)","O5","Approximate","H18",,,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp5335","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKa1",10.29,18.5,"I=0.001-.05, extrapolation against I^(1/2)","O5","Approximate","H18",,,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp5335","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKa1",10.22,25,"I=0.001-.05, extrapolation against I^(1/2)","O5","Approximate","H18",,,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp5335","ON=Cc1ccccn1","InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H","pKa1",10.06,34,"I=0.001-.05, extrapolation against I^(1/2)","O5","Approximate","H18",,,"Pyridine-2-aldoxime","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp5336","CC(=O)c1cccc[n+]1[O-]","InChI=1S/C7H7NO2/c1-6(9)7-4-2-3-5-8(7)10/h2-5H,1H3","pKaH1",-0.45,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","J8",,,"pyridine 1-oxide, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5337","CC(=O)c1cc[n+]([O-])cc1","InChI=1S/C7H7NO2/c1-6(9)7-2-4-8(10)5-3-7/h2-5H,1H3","pKaH1",-0.47,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","J8",,,"pyridine 1-oxide, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5338","[O-][n+]1cccc(Br)c1","InChI=1S/C5H4BrNO/c6-5-2-1-3-7(8)4-5/h1-4H","pKaH1",-0.16,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","J8",,,"pyridine 1-oxide, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5339","[O-][n+]1ccccc1Cl","InChI=1S/C5H4ClNO/c6-5-3-1-2-4-7(5)8/h1-4H","pKaH1",-0.81,"not_stated","Ho scale, aq. H2SO4 solutions","O6","Uncertain","J10",,,"pyridine 1-oxide, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5340","[O-][n+]1cccc(Cl)c1","InChI=1S/C5H4ClNO/c6-5-2-1-3-7(8)4-5/h1-4H","pKaH1",-0.13,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","J8",,,"pyridine 1-oxide, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5341","[O-][n+]1ccc(Cl)cc1","InChI=1S/C5H4ClNO/c6-5-1-3-7(8)4-2-5/h1-4H","pKaH1",0.33,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","J8",,,"pyridine 1-oxide, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5342","N#Cc1cccc[n+]1[O-]","InChI=1S/C6H4N2O/c7-5-6-3-1-2-4-8(6)9/h1-4H","pKaH1",-2.08,"not_stated","Ho scale, aq. H2SO4 solutions","O6","Uncertain","J10",,,"pyridine 1-oxide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5342","N#Cc1cccc[n+]1[O-]","InChI=1S/C6H4N2O/c7-5-6-3-1-2-4-8(6)9/h1-4H","pKaH1",-1.75,,"HA scale","O6","Uncertain","J9",,,"pyridine 1-oxide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5343","[O-][n+]1cc(Br)cc(Br)c1","InChI=1S/C5H3Br2NO/c6-4-1-5(7)3-8(9)2-4/h1-3H","pKaH1",-0.85,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","J8",,,"pyridine 1-oxide, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5344","[O-][n+]1c(Cl)cccc1Cl","InChI=1S/C5H3Cl2NO/c6-4-2-1-3-5(7)8(4)9/h1-3H","pKaH1",-2.31,,"HA scale","O6","Uncertain","J9",,,"pyridine 1-oxide, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5344","[O-][n+]1c(Cl)cccc1Cl","InChI=1S/C5H3Cl2NO/c6-4-2-1-3-5(7)8(4)9/h1-3H","pKaH1",-3.1,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","J10",,,"pyridine 1-oxide, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5345","[O-][n+]1cc(Cl)cc(Cl)c1","InChI=1S/C5H3Cl2NO/c6-4-1-5(7)3-8(9)2-4/h1-3H","pKaH1",-0.94,,"HA scale, aq. H2SO4 solutions","O6","Uncertain","J9",,,"pyridine 1-oxide, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5345","[O-][n+]1cc(Cl)cc(Cl)c1","InChI=1S/C5H3Cl2NO/c6-4-1-5(7)3-8(9)2-4/h1-3H","pKaH1",-1.01,,"Ho scale","O6","Uncertain","J10",,,"pyridine 1-oxide, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5346","[O-][n+]1c(Cl)cccc1Cl","InChI=1S/C5H3Cl2NO/c6-4-2-1-3-5(7)8(4)9/h1-3H","pKaH1",-2.76,,"HA scale","O6","Uncertain","J9",,,"pyridine 1-oxide, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5346","[O-][n+]1c(Cl)cccc1Cl","InChI=1S/C5H3Cl2NO/c6-4-2-1-3-5(7)8(4)9/h1-3H","pKaH1",-3.9,,"H scale, aq. H2SO4 solutions","O6","Uncertain","J10",,,"pyridine 1-oxide, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5347","O=[N+]([O-])c1c(Cl)c[n+]([O-])cc1Cl","InChI=1S/C5H2Cl2N2O3/c6-3-1-8(10)2-4(7)5(3)9(11)12/h1-2H","pKaH1",-2.23,,"HA scale","O6","Uncertain","J9",,,"pyridine 1-oxide, 3,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5347","O=[N+]([O-])c1c(Cl)c[n+]([O-])cc1Cl","InChI=1S/C5H2Cl2N2O3/c6-3-1-8(10)2-4(7)5(3)9(11)12/h1-2H","pKaH1",-2.82,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","J10",,,"pyridine 1-oxide, 3,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5348","COc1cc(OC)c[n+]([O-])c1","InChI=1S/C7H9NO3/c1-10-6-3-7(11-2)5-8(9)4-6/h3-5H,1-2H3","pKaH1",0.9,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","B38",,,"pyridine 1-oxide, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5349","COc1cc(OC)c([N+](=O)[O-])[n+]([O-])c1","InChI=1S/C7H8N2O5/c1-13-5-3-6(14-2)7(9(11)12)8(10)4-5/h3-4H,1-2H3","pKaH1",-1.95,,"HA scale","O6","Uncertain","J9",,,"pyridine 1-oxide, 3,5-dimethoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5349","COc1cc(OC)c([N+](=O)[O-])[n+]([O-])c1","InChI=1S/C7H8N2O5/c1-13-5-3-6(14-2)7(9(11)12)8(10)4-5/h3-4H,1-2H3","pKaH1",-2.16,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","J10",,,"pyridine 1-oxide, 3,5-dimethoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5350","Cc1cccc(C)[n+]1[O-]","InChI=1S/C7H9NO/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3","pKaH1",1.02,25,"In aq. H2SO4 solutions","O6","Uncertain","K22",,,"pyridine 1-oxide, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5351","Cc1cc(C)c[n+]([O-])c1","InChI=1S/C7H9NO/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3","pKaH1",1.16,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","B38",,,"pyridine 1-oxide, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5352","Cc1cc([N+](=O)[O-])cc(C)[n+]1[O-]","InChI=1S/C7H8N2O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,1-2H3","pKaH1",-1.02,,"HA scale, aq. H2SO4 solutions","O6","Uncertain","J9",,,"pyridine 1-oxide, 2,6-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5352","Cc1cc([N+](=O)[O-])cc(C)[n+]1[O-]","InChI=1S/C7H8N2O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,1-2H3","pKaH1",-1.1,,"Ho scale","O6","Uncertain","J10",,,"pyridine 1-oxide, 2,6-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5353","Cc1c[n+]([O-])cc(C)c1[N+](=O)[O-]","InChI=1S/C7H8N2O3/c1-5-3-8(10)4-6(2)7(5)9(11)12/h3-4H,1-2H3","pKaH1",-0.59,,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","J9",,,"pyridine 1-oxide, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5354","O=[N+]([O-])c1cccc[n+]1[O-]","InChI=1S/C5H4N2O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4H","pKaH1",-2.71,"not_stated","Ho scale, aq. H2SO4 solutions","O6","Uncertain","J8",,,"pyridine 1-oxide, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5354","O=[N+]([O-])c1cccc[n+]1[O-]","InChI=1S/C5H4N2O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4H","pKaH1",-2.13,,"HA scale","O6","Uncertain","J9",,,"pyridine 1-oxide, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5355","O=[N+]([O-])c1ccc[n+]([O-])c1","InChI=1S/C5H4N2O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4H","pKaH1",-1.07,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","J8",,,"pyridine 1-oxide, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5356","O=[N+]([O-])c1cc[n+]([O-])cc1","InChI=1S/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H","pKaH1",-1.75,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","J8",,,"pyridine 1-oxide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5357","Cc1cc(C)[n+]([O-])c(C)c1","InChI=1S/C8H11NO/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3","pKaH1",1.98,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","B38",,,"pyridine 1-oxide, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5358","c1cc[nH]c1","InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H","pKaH1",-4.4,,"Literature value converted to HR’ scale",,,"C12",,,"Pyrrole","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5359","Cc1ccc(C)n1-c1ccc(C(=O)O)cc1","InChI=1S/C13H13NO2/c1-9-3-4-10(2)14(9)12-7-5-11(6-8-12)13(15)16/h3-8H,1-2H3,(H,15,16)","pKaH(alpha)",-2.9,,"pK for alpha-protonation, from NMR, HR’ scale","O6","Uncertain","C12",,,"pyrrole, 1-(4-carboxy)phenyl-2,5-dimethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5359","Cc1ccc(C)n1-c1ccc(C(=O)O)cc1","InChI=1S/C13H13NO2/c1-9-3-4-10(2)14(9)12-7-5-11(6-8-12)13(15)16/h3-8H,1-2H3,(H,15,16)","pKaH(beta)",-3.7,,"pK for beta-protonation, from NMR, HR’ scale. In aq. H2SO4 solutions","O5","Uncertain","C12",,,"pyrrole, 1-(4-carboxy)phenyl-2,5-dimethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5360","Cc1c[nH]c(C)c1","InChI=1S/C6H9N/c1-5-3-6(2)7-4-5/h3-4,7H,1-2H3","pKaH1",2.12,"not_stated","Dil. HCl solutions","O6","Uncertain","B108",,,"pyrrole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5361","Cc1ccc(C)[nH]1","InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3","pKaH(alpha)",-0.8,,"pK for alpha-protonation, from NMR, HR’ scale","O6","Uncertain","C12",,,"pyrrole, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5361","Cc1ccc(C)[nH]1","InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3","pKaH(beta)",-1.2,,"pK for beta-protonation, from NMR, HR’ scale. In aq. H2SO4 solutions","O6","Uncertain","C12",,,"pyrrole, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5362","Cc1cc(O)cc(C)c1-n1c(C)ccc1C","InChI=1S/C14H17NO/c1-9-7-13(16)8-10(2)14(9)15-11(3)5-6-12(15)4/h5-8,16H,1-4H3","pKaH(alpha)",-3.3,,"pK for alpha-protonation, from NMR, HR’ scale","O6","Uncertain","C12",,,"pyrrole, 2,5-dimethyl-1-(2,6-dimethyl-4-hydroxy)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5362","Cc1cc(O)cc(C)c1-n1c(C)ccc1C","InChI=1S/C14H17NO/c1-9-7-13(16)8-10(2)14(9)15-11(3)5-6-12(15)4/h5-8,16H,1-4H3","pKaH(beta)",-3.2,,"pK for beta-protonation, from NMR, HR’ scale. In aq. H2SO4 solutions","O6","Uncertain","C12",,,"pyrrole, 2,5-dimethyl-1-(2,6-dimethyl-4-hydroxy)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5363","Cc1cccc(C)c1-n1c(C)ccc1C","InChI=1S/C14H17N/c1-10-6-5-7-11(2)14(10)15-12(3)8-9-13(15)4/h5-9H,1-4H3","pKaH(alpha)",-3.9,,"pK for alpha-protonation, from NMR, HR’ scale","O6","Uncertain","C12",,,"pyrrole, 2,5-dimethyl-1-(2,6-dimethyl)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5363","Cc1cccc(C)c1-n1c(C)ccc1C","InChI=1S/C14H17N/c1-10-6-5-7-11(2)14(10)15-12(3)8-9-13(15)4/h5-9H,1-4H3","pKaH(beta)",-3.6,,"pK for beta-protonation, from NMR, HR’ scale. In aq. H2SO4 solutions","O6","Uncertain","C12",,,"pyrrole, 2,5-dimethyl-1-(2,6-dimethyl)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5364","Cc1ccc(C)n1-c1ccccc1","InChI=1S/C12H13N/c1-10-8-9-11(2)13(10)12-6-4-3-5-7-12/h3-9H,1-2H3","pKaH(alpha)",-2.3,,"pK for alpha-protonation, HR’ scale, in aq. H2SO4 solutions","O6","Uncertain","C12",,,"pyrrole, 2,5-dimethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5364","Cc1ccc(C)n1-c1ccccc1","InChI=1S/C12H13N/c1-10-8-9-11(2)13(10)12-6-4-3-5-7-12/h3-9H,1-2H3","pKaH(beta)",-3,,"pK for beta-protonation, HR’ scale, in aq. H2SO4 solutions","O6","Uncertain","C12",,,"pyrrole, 2,5-dimethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5365","Cc1cc(O)cc(C)c1-n1cccc1","InChI=1S/C12H13NO/c1-9-7-11(14)8-10(2)12(9)13-5-3-4-6-13/h3-8,14H,1-2H3","pKaH1",-6,,"As for 1-phenylpyrrole","O6","Uncertain","C12",,,"pyrrole, 1-(2,6-dimethyl-4-hydroxy)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5366","Cc1cccc(C)c1-n1cccc1","InChI=1S/C12H13N/c1-10-6-5-7-11(2)12(10)13-8-3-4-9-13/h3-9H,1-2H3","pKaH1",-6.3,,"As for 1-phenylpyrrole","O6","Uncertain","C12",,,"pyrrole, 1-(2,6-dimethyl)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5367","Cn1cccc1","InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3","pKaH1",-3.4,,"Literature value converted to HR’ scale",,,"C12",,,"pyrrole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5368","c1ccc(-n2cccc2)cc1","InChI=1S/C10H9N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-9H","pKaH1(alpha)",-5.8,,"pK for protonation on alpha-carbon, from NMR, HR’ scale. In aq. H2SO4 solutions","O6","Uncertain","C12",,,"pyrrole, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5369","Cc1ccc(C)n1C","InChI=1S/C7H11N/c1-6-4-5-7(2)8(6)3/h4-5H,1-3H3","pKaH1(alpha)",-0.2,,"pK for protonation on alpha-carbon, from NMR, HR’ scale","O6","Uncertain","C12",,,"pyrrole, 1,2,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5369","Cc1ccc(C)n1C","InChI=1S/C7H11N/c1-6-4-5-7(2)8(6)3/h4-5H,1-3H3","pKaH1(beta)",-0.5,,"pK for protonation on beta-carbon, from NMR, HR’ scale. In aq. H2SO4 solutions","O6","Uncertain","C12",,,"pyrrole, 1,2,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5370","C1CCNC1","InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2","pKaH1",12.165,0,"(m) I=0.02 to 0.10","E1a","Reliable","H33","Thermodynamic quantities are derived from the results"," Other measurements: B72","Pyrrolidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5370","C1CCNC1","InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2","pKaH1",11.984,5,"(m) I=0.02 to 0.10","E1a","Reliable","H33","Thermodynamic quantities are derived from the results"," Other measurements: B72","Pyrrolidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5370","C1CCNC1","InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2","pKaH1",11.807,10,"(m) I=0.02 to 0.10","E1a","Reliable","H33","Thermodynamic quantities are derived from the results"," Other measurements: B72","Pyrrolidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5370","C1CCNC1","InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2","pKaH1",11.636,15,"(m) I=0.02 to 0.10","E1a","Reliable","H33","Thermodynamic quantities are derived from the results"," Other measurements: B72","Pyrrolidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5370","C1CCNC1","InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2","pKaH1",11.469,20,"(m) I=0.02 to 0.10","E1a","Reliable","H33","Thermodynamic quantities are derived from the results"," Other measurements: B72","Pyrrolidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5370","C1CCNC1","InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2","pKaH1",11.305,25,"(m) I=0.02 to 0.10","E1a","Reliable","H33","Thermodynamic quantities are derived from the results"," Other measurements: B72","Pyrrolidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5370","C1CCNC1","InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2","pKaH1",11.147,30,"(m) I=0.02 to 0.10","E1a","Reliable","H33","Thermodynamic quantities are derived from the results"," Other measurements: B72","Pyrrolidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5370","C1CCNC1","InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2","pKaH1",10.994,35,"(m) I=0.02 to 0.10","E1a","Reliable","H33","Thermodynamic quantities are derived from the results"," Other measurements: B72","Pyrrolidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5370","C1CCNC1","InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2","pKaH1",10.845,40,"(m) I=0.02 to 0.10","E1a","Reliable","H33","Thermodynamic quantities are derived from the results"," Other measurements: B72","Pyrrolidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5370","C1CCNC1","InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2","pKaH1",10.698,45,"(m) I=0.02 to 0.10","E1a","Reliable","H33","Thermodynamic quantities are derived from the results"," Other measurements: B72","Pyrrolidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5370","C1CCNC1","InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2","pKaH1",10.556,50,"(m) I=0.02 to 0.10","E1a","Reliable","H33","Thermodynamic quantities are derived from the results"," Other measurements: B72","Pyrrolidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5371","CC(C)(C)N1CCCC1","InChI=1S/C8H17N/c1-8(2,3)9-6-4-5-7-9/h4-7H2,1-3H3","pKaH1",11.13,25,"I=0.2(NaCl), ""mixed"" constant","E3bg","Approximate","R22a",,,"pyrrolidine, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5372","CC(C)CN1CCCC1","InChI=1S/C8H17N/c1-8(2)7-9-5-3-4-6-9/h8H,3-7H2,1-2H3","pKaH1",10.38,25,,"E3bg","Uncertain","S48",,,"pyrrolidine, 1-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5373","CN1CCCC1=O","InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","pKaH1",-0.17,"not_stated","Taking metanil yellow as standard, solutions contained 4% N-methylpyrrolidone","O2","Uncertain","B67",,,"pyrrolidine, N-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5373","CN1CCCC1=O","InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","pKaH1",-0.92,,"In aq. H2SO4 solutions","O6",,"V20",,,"pyrrolidine, N-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5374","CC(C)=CN1CCCC1","InChI=1S/C8H15N/c1-8(2)7-9-5-3-4-6-9/h7H,3-6H2,1-2H3","pKaH1",8.7,25,"Initial pH at half-neutralisation","E, g","Uncertain","S48",,,"pyrrolidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5374","CC(C)=CN1CCCC1","InChI=1S/C8H15N/c1-8(2)7-9-5-3-4-6-9/h7H,3-6H2,1-2H3","pKaH1",8.77,0,"From absorbance changes in borax buffers, I=0.1","KIN","Uncertain","S47",,,"pyrrolidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5374","CC(C)=CN1CCCC1","InChI=1S/C8H15N/c1-8(2)7-9-5-3-4-6-9/h7H,3-6H2,1-2H3","pKaH1",8.84,15,"From absorbance changes in borax buffers, I=0.1","KIN","Uncertain","S47",,,"pyrrolidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5374","CC(C)=CN1CCCC1","InChI=1S/C8H15N/c1-8(2)7-9-5-3-4-6-9/h7H,3-6H2,1-2H3","pKaH1",8.84,25,"From absorbance changes in borax buffers, I=0.1","KIN","Uncertain","S47",,,"pyrrolidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5375","CC1C(C)C(C)(C)NC1(C)C","InChI=1S/C10H21N/c1-7-8(2)10(5,6)11-9(7,3)4/h7-8,11H,1-6H3","pKaH1",11.4,25,"Insufficient details, solutions became turbid",,"Uncertain","H30",,,"pyrrolidine, 2,2,3,4,5,5-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5376","CC1=C(C)C(C)(C)N(C)C1(C)C","InChI=1S/C11H21N/c1-8-9(2)11(5,6)12(7)10(8,3)4/h1-7H3","pKaH1",10.8,25,"Insufficient details, solutions became turbid",,"Uncertain","H30",,,"3-Pyrroline, 1,2,2,3,4,5,5-heptamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5377","CC1=C(C)C(C)(C)NC1(C)C","InChI=1S/C10H19N/c1-7-8(2)10(5,6)11-9(7,3)4/h11H,1-6H3","pKaH1",10.5,25,"Insufficient details, solutions became turbid",,"Uncertain","H30",,,"3-Pyrroline, 2,2,3,4,5,5-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5378","CC1=CC(C)=NCCN1","InChI=1S/C7H12N2/c1-6-5-7(2)9-4-3-8-6/h5,8H,3-4H2,1-2H3","pKaH2",-3,,"No details",,"Uncertain","B30",,,"1,4-Diazacyclohepta-4,6-diene, 5,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5379","S=C1NCCCN1","InChI=1S/C4H8N2S/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)","pKaH1",-0.91,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","J4",,,"1,3-Diazacyclohexane, 2-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","20+1","H2SO4" +"perrin_supp5380","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",7.5795,0,"(m), I=0.02 to 0.15","E1ch, R4","Reliable","D2","Thermodynamic quantities are derived from the results"," Other measurements: C8, G20, C16","Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5380","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",7.4547,5,"(m), I=0.02 to 0.15","E1ch, R4","Reliable","D2","Thermodynamic quantities are derived from the results"," Other measurements: C8, G20, C16","Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5380","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",7.3337,10,"(m), I=0.02 to 0.15","E1ch, R4","Reliable","D2","Thermodynamic quantities are derived from the results"," Other measurements: C8, G20, C16","Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5380","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",7.2164,15,"(m), I=0.02 to 0.15","E1ch, R4","Reliable","D2","Thermodynamic quantities are derived from the results"," Other measurements: C8, G20, C16","Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5380","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",7.1028,20,"(m), I=0.02 to 0.15","E1ch, R4","Reliable","D2","Thermodynamic quantities are derived from the results"," Other measurements: C8, G20, C16","Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5380","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",6.9929,25,"(m), I=0.02 to 0.15","E1ch, R4","Reliable","D2","Thermodynamic quantities are derived from the results"," Other measurements: C8, G20, C16","Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5380","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",6.8867,30,"(m), I=0.02 to 0.15","E1ch, R4","Reliable","D2","Thermodynamic quantities are derived from the results"," Other measurements: C8, G20, C16","Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5380","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",6.7839,35,"(m), I=0.02 to 0.15","E1ch, R4","Reliable","D2","Thermodynamic quantities are derived from the results"," Other measurements: C8, G20, C16","Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5380","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",6.6847,40,"(m), I=0.02 to 0.15","E1ch, R4","Reliable","D2","Thermodynamic quantities are derived from the results"," Other measurements: C8, G20, C16","Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5380","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",6.589,45,"(m), I=0.02 to 0.15","E1ch, R4","Reliable","D2","Thermodynamic quantities are derived from the results"," Other measurements: C8, G20, C16","Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5380","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",6.4968,50,"(m), I=0.02 to 0.15","E1ch, R4","Reliable","D2","Thermodynamic quantities are derived from the results"," Other measurements: C8, G20, C16","Imidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5381","CC(=O)OCCc1c[nH]cn1","InChI=1S/C7H10N2O2/c1-6(10)11-3-2-7-4-8-5-9-7/h4-5H,2-3H2,1H3,(H,8,9)","pKaH1",6.97,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant","E3bg","Approximate","S14",,,"imidazole, 4-acetoxyethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5382","CC(=O)OCc1c[nH]cn1","InChI=1S/C6H8N2O2/c1-5(9)10-3-6-2-7-4-8-6/h2,4H,3H2,1H3,(H,7,8)","pKaH1",6.2,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant","E3bg","Approximate","S14",,,"imidazole, 4-acetoxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5383","CC(=O)NCCc1c[nH]cn1","InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)","pKaH1",6.99,25,"C=0.004M, I=0.1(KCl), extrapolated to I=0","E3bg","Approximate","P2",,,"imidazole, 4-(N-acetyl)aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5384","CC(=O)NCCc1nc(I)[nH]c1I","InChI=1S/C7H9I2N3O/c1-4(13)10-3-2-5-6(8)12-7(9)11-5/h2-3H2,1H3,(H,10,13)(H,11,12)","pKaH1",2.99,25,"C=0.004M, I=0.1(KCl), extrapolated to I=0","E3bg","Approximate","P2",,,"imidazole, 4-(N-acetyl)aminoethyl-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5385","CC(=O)NCCc1nc[nH]c1I","InChI=1S/C7H10IN3O/c1-5(12)9-3-2-6-7(8)11-4-10-6/h4H,2-3H2,1H3,(H,9,12)(H,10,11)","pKaH1",4.73,25,"C=0.004M, I=0.1(KCl), extrapolated to I=0","E3bg","Approximate","P2",,,"imidazole, 4-(N-acetyl)aminoethyl-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5385","CC(=O)NCCc1nc[nH]c1I","InChI=1S/C7H10IN3O/c1-5(12)9-3-2-6-7(8)11-4-10-6/h4H,2-3H2,1H3,(H,9,12)(H,10,11)","pKa1",11.53,25,"C=0.005M, in KOH solutions","O7","Approximate","P2",,,"imidazole, 4-(N-acetyl)aminoethyl-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"KOH" +"perrin_supp5386","CC(=O)c1ccc(-n2ccnc2)cc1","InChI=1S/C11H10N2O/c1-9(14)10-2-4-11(5-3-10)13-7-6-12-8-13/h2-8H,1H3","pKaH1",4.54,,,,,"P46",,,"imidazole, 1-(4-acetyl)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5387","Nc1ncc[nH]1","InChI=1S/C3H5N3/c4-3-5-1-2-6-3/h1-2H,(H3,4,5,6)","pKaH1",8.46,25,"I=0.1(KCl), C=0.008M","E3bg","Approximate","S54",,,"imidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5387","Nc1ncc[nH]1","InChI=1S/C3H5N3/c4-3-5-1-2-6-3/h1-2H,(H3,4,5,6)","pKaH2",2.23,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant","E3bg","Approximate","S13",,,"imidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5388","NC(CBr)Cc1c[nH]cn1","InChI=1S/C6H10BrN3/c7-2-5(8)1-6-3-9-4-10-6/h3-5H,1-2,8H2,(H,9,10)","pKaH1",7.95,25,"I=0.03, ""mixed"" constant, unstable in solution","E3bg","Uncertain","U4",,,"imidazole, 4(5)-(2-amino-3-bromopropyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5388","NC(CBr)Cc1c[nH]cn1","InChI=1S/C6H10BrN3/c7-2-5(8)1-6-3-9-4-10-6/h3-5H,1-2,8H2,(H,9,10)","pKaH2",5.55,25,"I=0.03, ""mixed"" constant, unstable in solution","E3bg","Uncertain","U4",,,"imidazole, 4(5)-(2-amino-3-bromopropyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5389","Cc1nc(N)[nH]c1C","InChI=1S/C5H9N3/c1-3-4(2)8-5(6)7-3/h1-2H3,(H3,6,7,8)","pKaH1",9.21,25,"I=0.1 (KCl), C=0.008M","E3bg","Approximate","S54",,,"imidazole, 2-amino-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5390","NCCc1ncc[nH]1","InChI=1S/C5H9N3/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",9.274,25,"C=0.002M, I=0.1, ""mixed"" constants","E3bg","Approximate","E9",," For Calorimetric measurements see ref.E10","imidazole, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5390","NCCc1ncc[nH]1","InChI=1S/C5H9N3/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",6.036,25,"C=0.002M, I=0.1, ""mixed"" constants","E3bg","Approximate","E9",," For Calorimetric measurements see ref.E10","imidazole, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5391","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",10.03,15,"C=0.004M, I=0.1(KCl), extrapolated to I=0","E3bg","Approximate","P2",," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5391","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",6.23,15,"C=0.004M, I=0.1(KCl), extrapolated to I=0","E3bg","Approximate","P2",," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5391","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",9.93,20,"C=0.004M, I=0.1(KCl), extrapolated to I=0","E3bg","Approximate","P2",," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5391","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",6.14,20,"C=0.004M, I=0.1(KCl), extrapolated to I=0","E3bg","Approximate","P2",," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5391","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",9.75,25,"C=0.004M, I=0.1(KCl), extrapolated to I=0","E3bg","Approximate","P2",," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5391","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",6.04,25,"C=0.004M, I=0.1(KCl), extrapolated to I=0","E3bg","Approximate","P2",," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5391","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",9.61,30,"C=0.004M, I=0.1(KCl), extrapolated to I=0","E3bg","Approximate","P2",," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5391","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",5.94,30,"C=0.004M, I=0.1(KCl), extrapolated to I=0","E3bg","Approximate","P2",," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5391","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",9.47,35,"C=0.004M, I=0.1(KCl), extrapolated to I=0","E3bg","Approximate","P2",," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5391","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",5.84,35,"C=0.004M, I=0.1(KCl), extrapolated to I=0","E3bg","Approximate","P2",," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5391","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",10.71,0,"Insufficient details","E3bg","Uncertain","A38",," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5391","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",6.59,0,"Insufficient details","E3bg","Uncertain","A38",," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5391","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",9.88,25,"Insufficient details","E3bg","Uncertain","A38",," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5391","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",6.13,25,"Insufficient details","E3bg","Uncertain","A38",," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5391","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",9.1,45,"Insufficient details","E3bg","Uncertain","A38",," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5391","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",8.63,45,"Insufficient details","E3bg","Uncertain","A38",," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5391","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",9.89,20,"C=0.01M","E3bg","Approximate","P17",," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5391","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",6.08,20,"C=0.01M","E3bg","Approximate","P17",," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5391","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",9.826,25,"C=0.002M, I=0.1, ""mixed"" constants","E3bg","Approximate","E9","Thermodynamic quantities are derived from the results"," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5391","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",6.058,25,"C=0.002M, I=0.1, ""mixed"" constants","E3bg","Approximate","E9","Thermodynamic quantities are derived from the results"," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5392","NCCc1nc(I)[nH]c1I","InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)","pKaH2",2.51,12,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5392","NCCc1nc(I)[nH]c1I","InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)","pKaH1",8.52,12,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5392","NCCc1nc(I)[nH]c1I","InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)","pKaH2",2.44,15,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5392","NCCc1nc(I)[nH]c1I","InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)","pKaH1",8.45,15,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5392","NCCc1nc(I)[nH]c1I","InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)","pKaH2",2.38,20,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5392","NCCc1nc(I)[nH]c1I","InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)","pKaH1",8.29,20,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5392","NCCc1nc(I)[nH]c1I","InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)","pKaH2",2.31,25,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5392","NCCc1nc(I)[nH]c1I","InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)","pKaH1",8.2,25,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5392","NCCc1nc(I)[nH]c1I","InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)","pKaH2",2.25,30,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5392","NCCc1nc(I)[nH]c1I","InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)","pKaH1",8.08,30,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5392","NCCc1nc(I)[nH]c1I","InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)","pKaH2",2.12,38,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5392","NCCc1nc(I)[nH]c1I","InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)","pKaH1",7.93,38,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5392","NCCc1nc(I)[nH]c1I","InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)","pKa1",10.58,12,"C=0.005M, in KOH solutios","O7","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"KOH" +"perrin_supp5392","NCCc1nc(I)[nH]c1I","InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)","pKa1",10.47,15,"C=0.005M, in KOH solutios","O7","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"KOH" +"perrin_supp5392","NCCc1nc(I)[nH]c1I","InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)","pKa1",10.28,20,"C=0.005M, in KOH solutios","O7","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"KOH" +"perrin_supp5392","NCCc1nc(I)[nH]c1I","InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)","pKa1",10.11,25,"C=0.005M, in KOH solutios","O7","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"KOH" +"perrin_supp5392","NCCc1nc(I)[nH]c1I","InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)","pKa1",9.97,30,"C=0.005M, in KOH solutios","O7","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"KOH" +"perrin_supp5392","NCCc1nc(I)[nH]c1I","InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)","pKa1",9.72,38,"C=0.005M, in KOH solutios","O7","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"KOH" +"perrin_supp5393","NCCc1nc[nH]c1I","InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)","pKaH2",4.21,12,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5393","NCCc1nc[nH]c1I","InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)","pKaH1",9.62,12,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5393","NCCc1nc[nH]c1I","InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)","pKaH2",4.17,15,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5393","NCCc1nc[nH]c1I","InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)","pKaH1",9.52,15,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5393","NCCc1nc[nH]c1I","InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)","pKa1",12.32,15,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5393","NCCc1nc[nH]c1I","InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)","pKaH2",4.06,25,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5393","NCCc1nc[nH]c1I","InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)","pKaH1",9.2,25,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5393","NCCc1nc[nH]c1I","InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)","pKa1",11.88,25,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5393","NCCc1nc[nH]c1I","InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)","pKaH2",3.89,38,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5393","NCCc1nc[nH]c1I","InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)","pKaH1",8.86,38,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5393","NCCc1nc[nH]c1I","InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)","pKa1",11.38,38,"C=0.004M, I=0.1 (KCl), extrapolated to I=0","E3bg","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5393","NCCc1nc[nH]c1I","InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)","pKa1",12.11,20,"C=0.005M, in KOH solution","O7","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"KOH" +"perrin_supp5393","NCCc1nc[nH]c1I","InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)","pKa1",11.88,25,"C=0.005M, in KOH solution","O7","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"KOH" +"perrin_supp5393","NCCc1nc[nH]c1I","InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)","pKa1",11.72,30,"C=0.005M, in KOH solution","O7","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"KOH" +"perrin_supp5393","NCCc1nc[nH]c1I","InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)","pKa1",11.6,35,"C=0.005M, in KOH solution","O7","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"KOH" +"perrin_supp5393","NCCc1nc[nH]c1I","InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)","pKa1",11.38,38,"C=0.005M, in KOH solution","O7","Approximate","P2","Thermodynamic quantities are derived from the results",,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"KOH" +"perrin_supp5394","Cn1cncc1CCN","InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3","pKaH1",9.9,25,"Insufficient details",,"Uncertain","L8",,,"imidazole, 4(5)-(2-aminoethyl)-3-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5394","Cn1cncc1CCN","InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3","pKaH2",5.8,25,"Insufficient details",,"Uncertain","L8",,,"imidazole, 4(5)-(2-aminoethyl)-3-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5396","Cn1ccnc1N","InChI=1S/C4H7N3/c1-7-3-2-6-4(7)5/h2-3H,1H3,(H2,5,6)","pKaH1",8.65,25,"I=0.1 (KCl), , C=0.008M","E3bg","Approximate","S54",,,"imidazole, 2-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5396","Cn1ccnc1N","InChI=1S/C4H7N3/c1-7-3-2-6-4(7)5/h2-3H,1H3,(H2,5,6)","pKaH2",1.5,25,"C=0.01-0.001M, - I=0.1(KCl), concentration constant","E3bg","Uncertain","S13",,,"imidazole, 2-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5397","NCc1c[nH]cn1","InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h2-3H,1,5H2,(H,6,7)","pKaH2",4.92,25,"C=0.01-0.001M, I=0.1(KCl)","E3bg","Approximate","W7",,,"imidazole, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5397","NCc1c[nH]cn1","InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h2-3H,1,5H2,(H,6,7)","pKaH1",9.61,25,"C=0.01-0.001M, I=0.1(KCl)","E3bg","Approximate","W7",,,"imidazole, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5397","NCc1c[nH]cn1","InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h2-3H,1,5H2,(H,6,7)","pKa1",11.31,25,"C=0.01-0.001M, I=0.1(KCl)","E3bg","Approximate","W7",,,"imidazole, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5398","CSC(=O)c1ncn(C)c1N","InChI=1S/C6H9N3OS/c1-9-3-8-4(5(9)7)6(10)11-2/h3H,7H2,1-2H3","pKaH1",3.08,20,"C=10-5M, in chloroacetate and formate buffers","O5","Approximate","A9",,,"imidazole, 4-amino-3-methyl-5-(methylthio)carbonyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp5399","CSC(=O)c1[nH]cnc1N","InChI=1S/C5H7N3OS/c1-10-5(9)3-4(6)8-2-7-3/h2H,6H2,1H3,(H,7,8)","pKaH1",3.38,20,"C=10-5M","O5","Approximate","A9",,,"imidazole, 4-amino-5-(methylthio)carbonyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp5399","CSC(=O)c1[nH]cnc1N","InChI=1S/C5H7N3OS/c1-10-5(9)3-4(6)8-2-7-3/h2H,6H2,1H3,(H,7,8)","pKa1",10.45,20,"C=10-5M","O5","Approximate","A9",,,"imidazole, 4-amino-5-(methylthio)carbonyl-","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp5400","c1nc(CC2CN2)c[nH]1","InChI=1S/C6H9N3/c1(6-3-8-6)5-2-7-4-9-5/h2,4,6,8H,1,3H2,(H,7,9)","pKaH1",7.61,25,"I=0.04, ""mixed"" constants","E3bg","Approximate","U4",,,"imidazole, 4(5)-(2-aziridinylmethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5400","c1nc(CC2CN2)c[nH]1","InChI=1S/C6H9N3/c1(6-3-8-6)5-2-7-4-9-5/h2,4,6,8H,1,3H2,(H,7,9)","pKaH2",5.58,25,"I=0.04, ""mixed"" constants","E3bg","Approximate","U4",,,"imidazole, 4(5)-(2-aziridinylmethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5401","c1ccc(Cn2ccnc2)cc1","InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2","pKaH1",6.66,20,"C=10-3M","E3bg","Approximate","G10",,,"imidazole, 1-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5402","c1ccc(CSc2nc[nH]c2-c2ccccc2)cc1","InChI=1S/C16H14N2S/c1-3-7-13(8-4-1)11-19-16-15(17-12-18-16)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,17,18)","pKaH1",5.43,25,"I=0.05 to 0.1, “mixed” constants","O5","Uncertain","E5",,,"imidazole, 4-benzylthio-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5402","c1ccc(CSc2nc[nH]c2-c2ccccc2)cc1","InChI=1S/C16H14N2S/c1-3-7-13(8-4-1)11-19-16-15(17-12-18-16)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,17,18)","pKa1",11.97,25,"I=0.05 to 0.1, “mixed” constants","O5","Uncertain","E5",,,"imidazole, 4-benzylthio-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5403","c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[nH]2)cc1","InChI=1S/C23H20N2S2/c1-4-10-18(11-5-1)16-26-22-21(20-14-8-3-9-15-20)24-23(25-22)27-17-19-12-6-2-7-13-19/h1-15H,16-17H2,(H,24,25)","pKaH1",2.7,25,"I=0.05 to 0.1, “mixed” constants","O5","Uncertain","E5",,,"imidazole, 2,4-bisbenzylthio-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5403","c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[nH]2)cc1","InChI=1S/C23H20N2S2/c1-4-10-18(11-5-1)16-26-22-21(20-14-8-3-9-15-20)24-23(25-22)27-17-19-12-6-2-7-13-19/h1-15H,16-17H2,(H,24,25)","pKa1",10.93,25,"I=0.05 to 0.1, “mixed” constants","O5","Uncertain","E5",,,"imidazole, 2,4-bisbenzylthio-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5404","Brc1ncc[nH]1","InChI=1S/C3H3BrN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)","pKaH1",3.85,20,"C=1.5 x 10-4M, I=0.01","O5","Approximate","B18",,,"imidazole, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5404","Brc1ncc[nH]1","InChI=1S/C3H3BrN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)","pKa1",11.03,20,"C=1.5 x 10-4M, I=0.01","O5","Approximate","B18",,,"imidazole, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5405","Brc1c[nH]cn1","InChI=1S/C3H3BrN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)","pKaH1",3.88,20,"C=8x10-4M, I=0.01","O5","Uncertain","B18",,,"imidazole, 4-bromo-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp5405","Brc1c[nH]cn1","InChI=1S/C3H3BrN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)","pKa1",12.32,20,"C=8x10-4M, H_ scale","O6","Uncertain","B18",,,"imidazole, 4-bromo-","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp5406","Cn1ccnc1Br","InChI=1S/C4H5BrN2/c1-7-3-2-6-4(7)5/h2-3H,1H3","pKaH1",3.88,20,"C=0.016M","E3bg","Approximate","B18",,,"imidazole, 2-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5407","Cn1cncc1Br","InChI=1S/C4H5BrN2/c1-7-3-6-2-4(7)5/h2-3H,1H3","pKaH1",5.26,20,"C=0.001M. I=0.01","O5","Approximate","B18",,,"imidazole, 5-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5408","Cn1cc([N+](=O)[O-])nc1Br","InChI=1S/C4H4BrN3O2/c1-7-2-3(8(9)10)6-4(7)5/h2H,1H3","pKaH1",-3.07,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","B18",,,"imidazole, 2-bromo-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5409","Cn1c([N+](=O)[O-])cnc1Br","InChI=1S/C4H4BrN3O2/c1-7-3(8(9)10)2-6-4(7)5/h2H,1H3","pKaH1",-0.75,20,"Ho scale","O6","Uncertain","B18",,,"imidazole, 2-bromo-1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5410","Cn1cnc([N+](=O)[O-])c1Br","InChI=1S/C4H4BrN3O2/c1-7-2-6-4(3(7)5)8(9)10/h2H,1H3","pKaH1",-1.77,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","B18",,,"imidazole, 5-bromo-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5411","Brc1ccc(-n2ccnc2)cc1","InChI=1S/C9H7BrN2/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H","pKaH1",4.91,,,,,"P46",,,"imidazole, 1-(4-bromo)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5412","CC(C)(C)n1ccnc1","InChI=1S/C7H12N2/c1-7(2,3)9-5-4-8-6-9/h4-6H,1-3H3","pKaH1",7.3,,"No details",,"Uncertain","E16",,,"imidazole, 1-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5413","O=C(O)c1c[nH]cn1","InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)","pKaH1",1.97,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants","E3bg","Approximate","S15",,,"imidazole, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5413","O=C(O)c1c[nH]cn1","InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)","pKa1",6.11,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants","E3bg","Approximate","S15",,,"imidazole, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5414","O=C(O)CCc1ncc[nH]1","InChI=1S/C6H8N2O2/c9-6(10)2-1-5-7-3-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)","pKaH1",3.95,25,"C=0.001M, I=0.2(KNO3)","E3bg",,"C8",,,"imidazole, 2-(2-carboxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5414","O=C(O)CCc1ncc[nH]1","InChI=1S/C6H8N2O2/c9-6(10)2-1-5-7-3-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)","pKa1",7.56,25,"C=0.001M, I=0.2(KNO3)","E3bg",,"C8",,,"imidazole, 2-(2-carboxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5415","Cn1ccnc1C(=O)O","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","pKaH1",1.53,25,"C=0.01M","E3bg","Approximate","H1",,,"imidazole, 2-carboxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5415","Cn1ccnc1C(=O)O","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","pKa1",7.25,25,"C=0.01M","E3bg","Approximate","H1",,,"imidazole, 2-carboxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5416","Cc1nc[nH]c1C(=O)O","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","pKaH1",2.53,25,"C=0.01M","E3bg","Approximate","H1",,,"imidazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5416","Cc1nc[nH]c1C(=O)O","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","pKa1",7.01,25,"C=0.01M","E3bg","Approximate","H1",,,"imidazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5417","Cn1cnc([N+](=O)[O-])c1CC(=O)O","InChI=1S/C6H7N3O4/c1-8-3-7-6(9(12)13)4(8)2-5(10)11/h3H,2H2,1H3,(H,10,11)","pKaH1",-0.88,20,,"O6","Uncertain","H45",,,"imidazole, 5-carboxymethyl-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5417","Cn1cnc([N+](=O)[O-])c1CC(=O)O","InChI=1S/C6H7N3O4/c1-8-3-7-6(9(12)13)4(8)2-5(10)11/h3H,2H2,1H3,(H,10,11)","pKa1",3.03,20,,"O5","Approximate","H45",,,"imidazole, 5-carboxymethyl-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5418","Cn1cnc(Cl)c1","InChI=1S/C4H5ClN2/c1-7-2-4(5)6-3-7/h2-3H,1H3","pKaH1",3.1,"not_stated",,"E3bg","Uncertain","G1",,,"imidazole, 4-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5419","Cn1cncc1Cl","InChI=1S/C4H5ClN2/c1-7-3-6-2-4(7)5/h2-3H,1H3","pKaH1",4.75,"not_stated",,"E3bg","Uncertain","G1",,,"imidazole, 5-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5420","Cn1cnc(Cl)c1[N+](=O)[O-]","InChI=1S/C4H4ClN3O2/c1-7-2-6-3(5)4(7)8(9)10/h2H,1H3","pKaH1",-1.42,"not_stated","in aq. H2SO4 solutions","O6","Uncertain","G1",,,"imidazole, 4-chloro-1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5421","Cn1cnc([N+](=O)[O-])c1Cl","InChI=1S/C4H4ClN3O2/c1-7-2-6-4(3(7)5)8(9)10/h2H,1H3","pKaH1",-3.49,"not_stated","in aq. H2SO4 solutions","O6","Uncertain","G1",,,"imidazole, 5-chloro-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5422","O=[N+]([O-])c1[nH]cnc1Cl","InChI=1S/C3H2ClN3O2/c4-2-3(7(8)9)6-1-5-2/h1H,(H,5,6)","pKaH1",-3.62,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","G1",,,"imidazole, 4(5)-chloro-5(4)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5422","O=[N+]([O-])c1[nH]cnc1Cl","InChI=1S/C3H2ClN3O2/c4-2-3(7(8)9)6-1-5-2/h1H,(H,5,6)","pKa1",5.85,"not_stated","In 1:1 aq. CH3OH","E3bg","Uncertain","G1",,,"imidazole, 4(5)-chloro-5(4)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp5424","Cc1nc(C(=O)O)c(C(=O)O)[nH]1","InChI=1S/C6H6N2O4/c1-2-7-3(5(9)10)4(8-2)6(11)12/h1H3,(H,7,8)(H,9,10)(H,11,12)","pKaH1",4.25,,,,,"S5",,,"imidazole, 4,5-dicarboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5424","Cc1nc(C(=O)O)c(C(=O)O)[nH]1","InChI=1S/C6H6N2O4/c1-2-7-3(5(9)10)4(8-2)6(11)12/h1H3,(H,7,8)(H,9,10)(H,11,12)","pKa1",8.28,,,,,"S5",,,"imidazole, 4,5-dicarboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5425","O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O","InChI=1S/C11H8N2O4/c14-10(15)7-8(11(16)17)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)(H,16,17)","pKaH1",3,,,,,"S5",,,"imidazole, 4,5-dicarboxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5425","O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O","InChI=1S/C11H8N2O4/c14-10(15)7-8(11(16)17)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)(H,16,17)","pKa1",7,,,,,"S5",,,"imidazole, 4,5-dicarboxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5427","Cc1nc[nH]c1C","InChI=1S/C5H8N2/c1-4-5(2)7-3-6-4/h3H,1-2H3,(H,6,7)","pKaH1",8.28,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant","E3bg","Approximate","S13",,,"imidazole, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5428","Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1","InChI=1S/C11H10N4O4/c1-7-6-13(8(2)12-7)10-4-3-9(14(16)17)5-11(10)15(18)19/h3-6H,1-2H3","pKaH1",5.9,20,,"E3bg","Approximate","E14",,,"imidazole, 2,4-dimethyl-1-(2,4-dinitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5429","Cc1cn(-c2ccc([N+](=O)[O-])cc2)c(C)n1","InChI=1S/C11H11N3O2/c1-8-7-13(9(2)12-8)10-3-5-11(6-4-10)14(15)16/h3-7H,1-2H3","pKaH1",6.6,20,,"E3bg","Uncertain","E14",,,"imidazole, 2,4-dimethyl-1-(4-nitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5430","O=[N+]([O-])c1c[nH]c([N+](=O)[O-])n1","InChI=1S/C3H2N4O4/c8-6(9)2-1-4-3(5-2)7(10)11/h1H,(H,4,5)","pKaH1",-7.33,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","G1",,,"imidazole, 2,4(5)-dinitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5430","O=[N+]([O-])c1c[nH]c([N+](=O)[O-])n1","InChI=1S/C3H2N4O4/c8-6(9)2-1-4-3(5-2)7(10)11/h1H,(H,4,5)","pKa1",2.85,"not_stated","In 1:1 aq. CH3OH","E3bg","Uncertain","G1",,,"imidazole, 2,4(5)-dinitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp5431","O=[N+]([O-])c1ccc(-n2ccnc2)c([N+](=O)[O-])c1","InChI=1S/C9H6N4O4/c14-12(15)7-1-2-8(9(5-7)13(16)17)11-4-3-10-6-11/h1-6H","pKaH1",4.3,20,,"E3bg","Approximate","E14",,,"imidazole, 1-(2,4-dinitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5432","CCOC(=O)Cc1c([N+](=O)[O-])ncn1C","InChI=1S/C8H11N3O4/c1-3-15-7(12)4-6-8(11(13)14)9-5-10(6)2/h5H,3-4H2,1-2H3","pKaH1",-0.82,20,,"O6","Uncertain","H45",,,"imidazole, 5-ethoxycarbonylmethyl-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5433","CCOC(=O)NCc1c([N+](=O)[O-])ncn1C","InChI=1S/C8H12N4O4/c1-3-16-8(13)9-4-6-7(12(14)15)10-5-11(6)2/h5H,3-4H2,1-2H3,(H,9,13)","pKaH1",-0.66,20,,"O6","Uncertain","H45",,,"imidazole, 5-N-ethoxycarbonylaminomethyl-1-methyl-4-nitro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5434","O=Cc1c[nH]cn1","InChI=1S/C4H4N2O/c7-2-4-1-5-3-6-4/h1-3H,(H,5,6)","pKaH1",2.9,25,"I=0.1, ""mixed"" constants","O5","Approximate","B71",,,"imidazole, 4(5)-formyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5434","O=Cc1c[nH]cn1","InChI=1S/C4H4N2O/c7-2-4-1-5-3-6-4/h1-3H,(H,5,6)","pKa1",10.66,25,"I=0.1, ""mixed"" constants","O5","Approximate","B71",,,"imidazole, 4(5)-formyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp5435","Cn1cnc([N+](=O)[O-])c1CC(=O)NN","InChI=1S/C6H9N5O3/c1-10-3-8-6(11(13)14)4(10)2-5(12)9-7/h3H,2,7H2,1H3,(H,9,12)","pKaH1",-1.01,20,,"O6","Uncertain","H45",,,"imidazole, 5-hydrazinocarbonylmethyl-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5436","OCCc1c[nH]cn1","InChI=1S/C5H8N2O/c8-2-1-5-3-6-4-7-5/h3-4,8H,1-2H2,(H,6,7)","pKaH1",7.26,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant","E3bg","Approximate","S14",,,"imidazole, 4-hydroxyethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5437","Cc1ncc([N+](=O)[O-])n1CCO","InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3","pKaH1",2.55,"not_stated",,"O6","Uncertain","G1",,,"imidazole, 1-(2-hydroxyethyl)-2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5438","O=[N+]([O-])c1nccn1CCO","InChI=1S/C5H7N3O3/c9-4-3-7-2-1-6-5(7)8(10)11/h1-2,9H,3-4H2","pKaH1",-0.86,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","G1",,,"imidazole, 1-(2-hydroxy)ethyl-2-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5439","OCc1c[nH]cn1","InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)","pKaH1",6.54,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant","E3bg","Approximate","S14",,,"imidazole, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5440","Oc1ccc(-n2ccnc2)cc1","InChI=1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H","pKaH1",5.35,,,,,"P46",,,"imidazole, 1-(4-hydroxy)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5441","c1nc(Cc2c[nH]cn2)c[nH]1","InChI=1S/C7H8N4/c1(6-2-8-4-10-6)7-3-9-5-11-7/h2-5H,1H2,(H,8,10)(H,9,11)","pKaH1",6.98,30,"Titration of dihydrochloride","E3bg","Uncertain","D19",,,"imidazole, 4(5)-(4(5)-imidazolyl)methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5441","c1nc(Cc2c[nH]cn2)c[nH]1","InChI=1S/C7H8N4/c1(6-2-8-4-10-6)7-3-9-5-11-7/h2-5H,1H2,(H,8,10)(H,9,11)","pKaH2",5.32,30,"Titration of dihydrochloride","E3bg","Uncertain","D19",,,"imidazole, 4(5)-(4(5)-imidazolyl)methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5441","c1nc(Cc2c[nH]cn2)c[nH]1","InChI=1S/C7H8N4/c1(6-2-8-4-10-6)7-3-9-5-11-7/h2-5H,1H2,(H,8,10)(H,9,11)","pKaH1",7.39,30,"I=0.16, ""mixed"" constants","E3bg","Approximate","D19",,,"imidazole, 4(5)-(4(5)-imidazolyl)methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5441","c1nc(Cc2c[nH]cn2)c[nH]1","InChI=1S/C7H8N4/c1(6-2-8-4-10-6)7-3-9-5-11-7/h2-5H,1H2,(H,8,10)(H,9,11)","pKaH2",5.61,30,"I=0.16, ""mixed"" constants","E3bg","Approximate","D19",,,"imidazole, 4(5)-(4(5)-imidazolyl)methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5442","c1nc(CNCCNCc2c[nH]cn2)c[nH]1","InChI=1S/C10H16N6/c1(11-3-9-5-13-7-15-9)2-12-4-10-6-14-8-16-10/h5-8,11-12H,1-4H2,(H,13,15)(H,14,16)","pKaH1",9.05,25,"I=0.1 (KCl), C=0.001M, f_HCl=0.796, concentration constants","E3bg","Approximate","G34",,,"imidazole, 4(5)-(4(5)-imidazolylmethylaminoethylaminomethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5442","c1nc(CNCCNCc2c[nH]cn2)c[nH]1","InChI=1S/C10H16N6/c1(11-3-9-5-13-7-15-9)2-12-4-10-6-14-8-16-10/h5-8,11-12H,1-4H2,(H,13,15)(H,14,16)","pKaH2",6.56,25,"I=0.1 (KCl), C=0.001M, f_HCl=0.796, concentration constants","E3bg","Approximate","G34",,,"imidazole, 4(5)-(4(5)-imidazolylmethylaminoethylaminomethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5442","c1nc(CNCCNCc2c[nH]cn2)c[nH]1","InChI=1S/C10H16N6/c1(11-3-9-5-13-7-15-9)2-12-4-10-6-14-8-16-10/h5-8,11-12H,1-4H2,(H,13,15)(H,14,16)","pKaH3",4.26,25,"I=0.1 (KCl), C=0.001M, f_HCl=0.796, concentration constants","E3bg","Approximate","G34",,,"imidazole, 4(5)-(4(5)-imidazolylmethylaminoethylaminomethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5442","c1nc(CNCCNCc2c[nH]cn2)c[nH]1","InChI=1S/C10H16N6/c1(11-3-9-5-13-7-15-9)2-12-4-10-6-14-8-16-10/h5-8,11-12H,1-4H2,(H,13,15)(H,14,16)","pKaH4",3.21,25,"I=0.1 (KCl), C=0.001M, f_HCl=0.796, concentration constants","E3bg","Approximate","G34",,,"imidazole, 4(5)-(4(5)-imidazolylmethylaminoethylaminomethyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5444","Sc1ncc[nH]1","InChI=1S/C3H4N2S/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)","pKaH1",-1.6,21,,"O","Uncertain","S49",,,"imidazole, 2-mercapto-","['manual_inconsistent']",1,,"perrin_supp",,"AH","21+1", +"perrin_supp5444","Sc1ncc[nH]1","InChI=1S/C3H4N2S/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)","pKa1",11.6,21,,"O","Uncertain","S49",,,"imidazole, 2-mercapto-","['manual_inconsistent']",1,,"perrin_supp",,"A","21+1", +"perrin_supp5445","Cn1ccnc1S","InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)","pKaH1",-2,21,,"O","Uncertain","S49",,,"imidazole, 2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","21+1", +"perrin_supp5445","Cn1ccnc1S","InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)","pKa1",11.9,21,,"O","Uncertain","S49",,,"imidazole, 2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","21+1", +"perrin_supp5446","CNc1ncn(C)c1C(=O)OC","InChI=1S/C7H11N3O2/c1-8-6-5(7(11)12-3)10(2)4-9-6/h4,8H,1-3H3","pKaH1",4.21,20,,"O5","Approximate","H45",,,"imidazole, 5-methoxycarbonyl-1-methyl-4-N-methylamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5447","COC(=O)c1c(NC(=O)N(C)C)ncn1C","InChI=1S/C9H14N4O3/c1-12(2)9(15)11-7-6(8(14)16-4)13(3)5-10-7/h5H,1-4H3,(H,11,15)","pKaH1",2.02,20,,"O5","Approximate","H45",,,"imidazole, 5-methoxycarbonyl-1-methyl-4-(N-methyl-N-methylaminocarbonyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5448","COc1ccc(-n2ccnc2)cc1","InChI=1S/C10H10N2O/c1-13-10-4-2-9(3-5-10)12-7-6-11-8-12/h2-8H,1H3","pKaH1",5.23,,,,,"P46",,,"imidazole, 1-(4-methoxy)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5449","Cn1ccnc1","InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3","pKaH1",7.25,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant","E3bg","Approximate","S13",,,"imidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5450","Cc1ncc[nH]1","InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)","pKaH1",7.86,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant","E3bg","Approximate","S13",,,"imidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5451","Cc1cnc[nH]1","InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)","pKaH1",7.61,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant","E3bg","Approximate","S14",,,"imidazole, 4-methyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp5452","Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-]","InChI=1S/C4H4N4O4/c1-6-2-3(7(9)10)5-4(6)8(11)12/h2H,1H3","pKaH1",-7.47,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","G1",,,"imidazole, 1-methyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5453","Cc1nccn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C10H8N4O4/c1-7-11-4-5-12(7)9-3-2-8(13(15)16)6-10(9)14(17)18/h2-6H,1H3","pKaH1",5.38,20,,"E3bg","Approximate","E14",,,"imidazole, 2-methyl-1-(2,4-dinitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5454","Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1","InChI=1S/C10H8N4O4/c1-7-5-12(6-11-7)9-3-2-8(13(15)16)4-10(9)14(17)18/h2-6H,1H3","pKaH1",4.84,20,,"E3bg","Approximate","E14",,,"imidazole, 4-methyl-1-(2,4-dinitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5455","CNC(=O)c1c(NC)ncn1C","InChI=1S/C7H12N4O/c1-8-6-5(7(12)9-2)11(3)4-10-6/h4,8H,1-3H3,(H,9,12)","pKaH1",4.57,20,,"O5","Approximate","H45",,,"imidazole, 1-methyl-4-N-methylamino-5-N-methylaminocarbonyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5456","Cn1ccnc1[N+](=O)[O-]","InChI=1S/C4H5N3O2/c1-6-3-2-5-4(6)7(8)9/h2-3H,1H3","pKaH1",-0.48,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","G1",,,"imidazole, 1-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5457","Cn1cncc1[N+](=O)[O-]","InChI=1S/C4H5N3O2/c1-6-3-5-2-4(6)7(8)9/h2-3H,1H3","pKaH1",2.12,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","G1",,,"imidazole, 1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5458","Cn1cnc([N+](=O)[O-])c1C[N+](=O)[O-]","InChI=1S/C5H6N4O4/c1-7-3-6-5(9(12)13)4(7)2-8(10)11/h3H,2H2,1H3","pKaH1",-1.74,20,,"O6","Uncertain","H45",,,"imidazole, 1-methyl-4-nitro-5-nitromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5458","Cn1cnc([N+](=O)[O-])c1C[N+](=O)[O-]","InChI=1S/C5H6N4O4/c1-7-3-6-5(9(12)13)4(7)2-8(10)11/h3H,2H2,1H3","pKa1",6.42,20,,"O5","Approximate","H45",,,"imidazole, 1-methyl-4-nitro-5-nitromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5459","Cc1nccn1-c1ccccc1[N+](=O)[O-]","InChI=1S/C10H9N3O2/c1-8-11-6-7-12(8)9-4-2-3-5-10(9)13(14)15/h2-7H,1H3","pKaH1",6.17,20,,"E3bg","Approximate","E14",,,"imidazole, 2-methyl-1-(2-nitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5460","Cn1cnc([N+](=O)[O-])c1N1CCCCC1","InChI=1S/C9H14N4O2/c1-11-7-10-8(13(14)15)9(11)12-5-3-2-4-6-12/h7H,2-6H2,1H3","pKaH1",0.7,20,"C=5x10-5-M, Ho scale","O6","Approximate","B18",,,"imidazole, 1-methyl-4-nitro-5-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5461","Cn1c([N+](=O)[O-])cnc1N1CCCCC1","InChI=1S/C9H14N4O2/c1-11-8(13(14)15)7-10-9(11)12-5-3-2-4-6-12/h7H,2-6H2,1H3","pKaH1",2.72,20,"C=2x10-5M, I=0.01","O5","Approximate","B18",,,"imidazole, 1-methyl-5-nitro-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5462","Cc1cccc(-n2ccnc2)c1","InChI=1S/C10H10N2/c1-9-3-2-4-10(7-9)12-6-5-11-8-12/h2-8H,1H3","pKaH1",5.24,,,,,"P46",,,"imidazole, 1-(3-methyl)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5463","Cc1ccc(-n2ccnc2)cc1","InChI=1S/C10H10N2/c1-9-2-4-10(5-3-9)12-7-6-11-8-12/h2-8H,1H3","pKaH1",5.24,,,,,"P46",,,"imidazole, 1-(4-methyl)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5464","C=Cn1ccnc1C","InChI=1S/C6H8N2/c1-3-8-5-4-7-6(8)2/h3-5H,1H2,2H3","pKaH1",7.75,,,,,"M4",,,"imidazole, 2-methyl-1-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5465","O=[N+]([O-])c1ncc[nH]1","InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)","pKaH1",-0.81,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","G1",,,"imidazole, 2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5465","O=[N+]([O-])c1ncc[nH]1","InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)","pKa1",7.15,"not_stated","In 50% CH3OH","O6","Uncertain","G1",,,"imidazole, 2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp5466","O=[N+]([O-])c1c[nH]cn1","InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)","pKaH1",-0.16,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","G1",,,"imidazole, 4(5)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5466","O=[N+]([O-])c1c[nH]cn1","InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)","pKa1",9.2,"not_stated","In 1:2 DMF-H2O","E3bg","Uncertain","G1",,,"imidazole, 4(5)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp5467","O=[N+]([O-])c1ccccc1-n1ccnc1","InChI=1S/C9H7N3O2/c13-12(14)9-4-2-1-3-8(9)11-6-5-10-7-11/h1-7H","pKaH1",5.08,20,,"E3bg","Approximate","E14",,,"imidazole, 1-(2-nitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5468","O=[N+]([O-])c1cccc(-n2ccnc2)c1","InChI=1S/C9H7N3O2/c13-12(14)9-3-1-2-8(6-9)11-5-4-10-7-11/h1-7H","pKaH1",5.07,20,,"E3bg","Approximate","E14",,,"imidazole, 1-(3-nitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5469","O=[N+]([O-])c1ccc(-n2ccnc2)cc1","InChI=1S/C9H7N3O2/c13-12(14)9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7H","pKaH1",4.9,20,,"E3bg","Approximate","E14",,,"imidazole, 1-(4-nitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5469","O=[N+]([O-])c1ccc(-n2ccnc2)cc1","InChI=1S/C9H7N3O2/c13-12(14)9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7H","pKaH1",3.96,,,,,"P46",,,"imidazole, 1-(4-nitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5470","c1ccc(-n2ccnc2)cc1","InChI=1S/C9H8N2/c1-2-4-9(5-3-1)11-7-6-10-8-11/h1-8H","pKaH1",5.83,20,,"E3bg","Approximate","E14",,,"imidazole, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5470","c1ccc(-n2ccnc2)cc1","InChI=1S/C9H8N2/c1-2-4-9(5-3-1)11-7-6-10-8-11/h1-8H","pKaH1",5.1,,,,,"P46",,,"imidazole, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5471","O=C(Nc1ccccc1)c1c[nH]cn1","InChI=1S/C10H9N3O/c14-10(9-6-11-7-12-9)13-8-4-2-1-3-5-8/h1-7H,(H,11,12)(H,13,14)","pKaH1",3.75,20,"C=10-4M, I=0.01 (for pk1)","O5, O7","Approximate","B18",,,"imidazole, 4-phenylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5471","O=C(Nc1ccccc1)c1c[nH]cn1","InChI=1S/C10H9N3O/c14-10(9-6-11-7-12-9)13-8-4-2-1-3-5-8/h1-7H,(H,11,12)(H,13,14)","pKa1",11.97,20,"C=10-4M, I=0.01 (for pk1)","O5, O7","Approximate","B18",,,"imidazole, 4-phenylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5472","c1ccc(-c2ncc[nH]2)nc1","InChI=1S/C8H7N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-6H,(H,10,11)","pKaH1",5.47,25,"I=0.1, C=0.004M, concentration constant","E3bg","Approximate","E7",,,"imidazole, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5472","c1ccc(-c2ncc[nH]2)nc1","InChI=1S/C8H7N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-6H,(H,10,11)","pKaH2",-0.7,25,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","E7",,,"imidazole, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5473","c1ccc(-c2c[nH]cn2)nc1","InChI=1S/C8H7N3/c1-2-4-10-7(3-1)8-5-9-6-11-8/h1-6H,(H,9,11)","pKaH1",5.492,25,"I=0.1, C=0.01M, concentration constant","E3bg","Approximate","E8",,,"imidazole, 4-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5473","c1ccc(-c2c[nH]cn2)nc1","InChI=1S/C8H7N3/c1-2-4-10-7(3-1)8-5-9-6-11-8/h1-6H,(H,9,11)","pKaH2",1.33,25,"I=0.1, concentration constant","O5","Approximate","E8",,,"imidazole, 4-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5474","O=[N+]([O-])c1cc([N+](=O)[O-])c(-n2ccnc2)c([N+](=O)[O-])c1","InChI=1S/C9H5N5O6/c15-12(16)6-3-7(13(17)18)9(8(4-6)14(19)20)11-2-1-10-5-11/h1-5H","pKaH1",2.7,20,,"E3bg","Uncertain","E14",,,"imidazole, 1-(2,4,6-trinitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5475","CC(=O)N1CCNC1=N","InChI=1S/C5H9N3O/c1-4(9)8-3-2-7-5(8)6/h2-3H2,1H3,(H2,6,7)","pKaH1",9.06,25,"C=0.01M","E3bg","Approximate","M7",,,"imidazolidine, 1-acetyl-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5476","CC(=O)N=C1NCCN1","InChI=1S/C5H9N3O/c1-4(9)8-5-6-2-3-7-5/h2-3H2,1H3,(H2,6,7,8,9)","pKaH1",7.48,25,"C=0.01M","E3bg","Approximate","M7",,,"imidazolidine, 2-acetylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5477","CN1CC(=O)NC1=N","InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)","pKaH1",4.954,15,"(m), I=0.02 to 0.06","E1a","Reliable","G35","Thermodynamic quantities are derived from the results",,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5477","CN1CC(=O)NC1=N","InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)","pKaH1",4.829,25,"(m), I=0.02 to 0.06","E1a","Reliable","G35","Thermodynamic quantities are derived from the results",,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5477","CN1CC(=O)NC1=N","InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)","pKaH1",4.707,35,"(m), I=0.02 to 0.06","E1a","Reliable","G35","Thermodynamic quantities are derived from the results",,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5477","CN1CC(=O)NC1=N","InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)","pKaH1",4.588,45,"(m), I=0.02 to 0.06","E1a","Reliable","G35","Thermodynamic quantities are derived from the results",,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5477","CN1CC(=O)NC1=N","InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)","pKaH1",4.472,55,"(m), I=0.02 to 0.06","E1a","Reliable","G35","Thermodynamic quantities are derived from the results",,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5477","CN1CC(=O)NC1=N","InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)","pKaH1",5.009,10,"I=0.02 to 0.10","O1","Reliable","G35","Thermodynamic quantities are derived from the results",,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5477","CN1CC(=O)NC1=N","InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)","pKaH1",4.881,20,"I=0.02 to 0.10","O1","Reliable","G35","Thermodynamic quantities are derived from the results",,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5477","CN1CC(=O)NC1=N","InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)","pKaH1",4.76,30,"I=0.02 to 0.10","O1","Reliable","G35","Thermodynamic quantities are derived from the results",,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5477","CN1CC(=O)NC1=N","InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)","pKaH1",4.661,40,"I=0.02 to 0.10","O1","Reliable","G35","Thermodynamic quantities are derived from the results",,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5477","CN1CC(=O)NC1=N","InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)","pKaH1",4.532,50,"I=0.02 to 0.10","O1","Reliable","G35","Thermodynamic quantities are derived from the results",,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5478","CN=C1NCC(=O)N1C","InChI=1S/C5H9N3O/c1-6-5-7-3-4(9)8(5)2/h3H2,1-2H3,(H,6,7)","pKaH1",7.96,25,"C=0.01M","E3bg","Approximate","M7",,,"imidazolidine, 3-methyl-2-methylimino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5479","CN1C(=O)NC(=S)C12CCCC2","InChI=1S/C8H12N2OS/c1-10-7(11)9-6(12)8(10)4-2-3-5-8/h2-5H2,1H3,(H,9,11,12)","pKaH1",-4.57,25,"HA scale, aq. H2SO4 solutions","O6","Uncertain","E3",,,"imidazolidine, 1-methyl-2-oxo-5,5-pentamethylene-4-thio-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5480","CN1C(=S)NC(=S)C12CCCC2","InChI=1S/C8H12N2S2/c1-10-7(12)9-6(11)8(10)4-2-3-5-8/h2-5H2,1H3,(H,9,11,12)","pKaH1",-5.83,25,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","E3",,,"imidazolidine, 1-methyl-5,5-pentamethylene-2,4-dithio-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5481","c1ccc2c(CC3NCCN3)cccc2c1","InChI=1S/C14H16N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7,14-16H,8-10H2","pKaH1",10.35,25,,"E3bg","Approximate","V11",,,"imidazolidine, 2-(1-naphthyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5481","c1ccc2c(CC3NCCN3)cccc2c1","InChI=1S/C14H16N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7,14-16H,8-10H2","pKb",3.86,"not_stated",,"E3dg","Uncertain","C10",,,"imidazolidine, 2-(1-naphthyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp5482","O=C1NC(=S)C2(CCCC2)N1","InChI=1S/C7H10N2OS/c10-6-8-5(11)7(9-6)3-1-2-4-7/h1-4H2,(H2,8,9,10,11)","pKaH1",-4.76,25,"HA scale, aq. H2SO4 solutions","O6","Uncertain","E3",,,"imidazolidine, 2-oxo-5,5-pentamethylene-4-thio-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5483","S=C1NC(=S)C2(CCCC2)N1","InChI=1S/C7H10N2S2/c10-5-7(3-1-2-4-7)9-6(11)8-5/h1-4H2,(H2,8,9,10,11)","pKaH1",-6.02,25,"HO scale, aq. H2SO4 solutions","O6","Uncertain","E3",,,"imidazolidine, 5,5-pentamethylene-2,4-dithio-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5484","c1ccc(CC2NCCN2)cc1","InChI=1S/C10H14N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5,10-12H,6-8H2","pKaH1",10.58,25,,"E3bg","Approximate","V11",,,"imidazolidine, 2-phenylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5485","S=C1NCCN1","InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)","pKaH1",-1.9,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","J4",,,"imidazolidine, 2-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","20+1","H2SO4" +"perrin_supp5486","c1ccc(CC2=NCCN2)cc1","InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)","pKaH1",10.37,20,,"E3bg","Approximate","E15",,,"2-Imidazoline, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5487","c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1","InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)","pKaH1",10.81,0,"Insufficient details","E3bg","Uncertain","A38",,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5487","c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1","InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)","pKaH2",2.3,0,"Insufficient details","E3bg","Uncertain","A38",,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5487","c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1","InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)","pKaH1",10.1,25,"Insufficient details","E3bg","Uncertain","A38",,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5487","c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1","InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)","pKaH2",2.37,25,"Insufficient details","E3bg","Uncertain","A38",,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5487","c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1","InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)","pKaH1",9.43,45,"Insufficient details","E3bg","Uncertain","A38",,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5487","c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1","InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)","pKaH2",3.15,45,"Insufficient details","E3bg","Uncertain","A38",,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5488","CCC1=NCCN1","InChI=1S/C5H10N2/c1-2-5-6-3-4-7-5/h2-4H2,1H3,(H,6,7)","pKaH1",11.05,20,,"E3bg","Approximate","E15",,,"2-Imidazoline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5489","COc1ccc(C2=NCCN2)cc1","InChI=1S/C10H12N2O/c1-13-9-4-2-8(3-5-9)10-11-6-7-12-10/h2-5H,6-7H2,1H3,(H,11,12)","pKaH1",10.2,20,,"E3bg","Approximate","E15",,,"2-Imidazoline, 2-(p-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5490","CC1=NCCN1","InChI=1S/C4H8N2/c1-4-5-2-3-6-4/h2-3H2,1H3,(H,5,6)","pKaH1",11.09,20,,"E3bg","Approximate","E15",,,"2-Imidazoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5491","CN1CCN=C1c1ccccc1","InChI=1S/C10H12N2/c1-12-8-7-11-10(12)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3","pKaH1",10.7,20,,"E3bg","Approximate","E15",,,"2-Imidazoline, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5492","c1ccc(C2=NCCN2)cc1","InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11)","pKaH1",9.9,20,,"E3bg","Approximate","E15",,,"2-Imidazoline, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5493","c1ccc(C2=NCCN2)nc1","InChI=1S/C8H9N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-4H,5-6H2,(H,10,11)","pKaH1",9.34,15.3,"C=1.2x10-4, I=0.044, ""mixed"" constant","O5","Approximate","H19",,,"2-Imidazoline, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5493","c1ccc(C2=NCCN2)nc1","InChI=1S/C8H9N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-4H,5-6H2,(H,10,11)","pKaH1",8.93,25.3,"I=0.022-0.11, extrapolated to I=0","O5","Approximate","H19",,,"2-Imidazoline, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5493","c1ccc(C2=NCCN2)nc1","InChI=1S/C8H9N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-4H,5-6H2,(H,10,11)","pKaH1",8.68,35.2,"I=0.044, ""mixed"" constant","O5","Approximate","H19",,,"2-Imidazoline, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5494","c1cnoc1","InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H","pKaH1",-2.03,20,"C=0.026M, in aq. H2SO4 solutions +(This is a more reliable value than that given in entry 1434)","O6","Uncertain","B86",," For determinations of isoxazole and some of its derivatives using the indicator method in glacial acetic acid, see ref.B63","Isoxazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5495","CC(=O)OC1CC(c2ccccc2)=NO1","InChI=1S/C11H11NO3/c1-8(13)14-11-7-10(12-15-11)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3","pKaH1",-3.67,,,"O",,"S42",,,"isoxazole, 5-acetoxy-4,5-dihydro-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5496","Cc1noc(C)c1Cc1ccccc1","InChI=1S/C12H13NO/c1-9-12(10(2)14-13-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3","pKaH1",-1.6,,,"O",,"S42",,,"isoxazole, 4-benzyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5497","Cc1noc(C)c1Br","InChI=1S/C5H6BrNO/c1-3-5(6)4(2)8-7-3/h1-2H3","pKaH1",-2.32,,,"O",,"S42",,,"isoxazole, 4-bromo-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5498","Brc1c(-c2ccccc2)noc1-c1ccccc1","InChI=1S/C15H10BrNO/c16-13-14(11-7-3-1-4-8-11)17-18-15(13)12-9-5-2-6-10-12/h1-10H","pKaH1",-5.14,,,"O",,"S42",,,"isoxazole, 4-bromo-3,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5499","Brc1cc(-c2ccccc2)on1","InChI=1S/C9H6BrNO/c10-9-6-8(12-11-9)7-4-2-1-3-5-7/h1-6H","pKaH1",-6.68,,,"O",,"S42",,,"isoxazole, 3-bromo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5500","Brc1cnoc1-c1ccccc1","InChI=1S/C9H6BrNO/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H","pKaH1",-5.58,,,"O",,"S42",,,"isoxazole, 4-bromo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5501","Cc1noc(C)c1Cl","InChI=1S/C5H6ClNO/c1-3-5(6)4(2)8-7-3/h1-2H3","pKaH1",-2.48,,,"O",,"S42",,,"isoxazole, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5502","Clc1c(-c2ccccc2)noc1-c1ccccc1","InChI=1S/C15H10ClNO/c16-13-14(11-7-3-1-4-8-11)17-18-15(13)12-9-5-2-6-10-12/h1-10H","pKaH1",-5.2,,,"O",,"S42",,,"isoxazole, 4-chloro-3,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5503","Cc1noc(-c2ccccc2)c1Cl","InChI=1S/C10H8ClNO/c1-7-9(11)10(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3","pKaH1",-4.35,,,"O",,"S42",,,"isoxazole, 4-chloro-3-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5504","Clc1noc(-c2ccccc2)c1Cl","InChI=1S/C9H5Cl2NO/c10-7-8(13-12-9(7)11)6-4-2-1-3-5-6/h1-5H","pKaH1",-7.66,,,"O",,"S42",,,"isoxazole, 3,4-dichloro-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5505","c1ccc(C2=NOC(c3ccccc3)C2)cc1","InChI=1S/C15H13NO/c1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13/h1-10,15H,11H2","pKaH1",-3.28,,,"O",,"S42",,,"isoxazole, 4,5-dihydro-3,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5506","Cc1c(C)n(C)oc1=O","InChI=1S/C6H9NO2/c1-4-5(2)7(3)9-6(4)8/h1-3H3","pKaH1",-1.58,"not_stated","C=10-3","O6","Uncertain","B63",,,"isoxazole, 2,5-dihydro-2,3,4-trimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5507","Cc1cc(C)on1","InChI=1S/C5H7NO/c1-4-3-5(2)7-6-4/h3H,1-2H3","pKaH1",-1.26,,,"O",,"S42",,,"isoxazole, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5508","Cc1noc(C)c1[N+](=O)[O-]","InChI=1S/C5H6N2O3/c1-3-5(7(8)9)4(2)10-6-3/h1-2H3","pKaH1",-3.72,,,"O",,"S42",,,"isoxazole, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5509","c1ccc(-c2cc(-c3ccccc3)on2)cc1","InChI=1S/C15H11NO/c1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13/h1-11H","pKaH1",-3.24,,,"O",,"S42",,,"isoxazole, 3,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5510","Cc1noc(C)c1I","InChI=1S/C5H6INO/c1-3-5(6)4(2)8-7-3/h1-2H3","pKaH1",-2.06,,,"O",,"S42",,,"isoxazole, 4-iodo-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5511","COC(=O)Cc1c(C)noc1C","InChI=1S/C8H11NO3/c1-5-7(4-8(10)11-3)6(2)12-9-5/h4H2,1-3H3","pKaH1",-1.82,,,"O",,"S42",,,"isoxazole, 4-methoxycarbonylmethyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5512","Cc1c(-c2ccccc2)noc1-c1ccccc1","InChI=1S/C16H13NO/c1-12-15(13-8-4-2-5-9-13)17-18-16(12)14-10-6-3-7-11-14/h2-11H,1H3","pKaH1",-3.18,,,"O",,"S42",,,"isoxazole, 4-methyl-3,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5513","Cc1cc(-c2ccccc2)on1","InChI=1S/C10H9NO/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7H,1H3","pKaH1",-2.45,,,"O",,"S42",,,"isoxazole, 3-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5514","c1ccc(-c2ccon2)cc1","InChI=1S/C9H7NO/c1-2-4-8(5-3-1)9-6-7-11-10-9/h1-7H","pKaH1",-3.18,,,"O",,"S42",,,"isoxazole, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5515","c1ccc(-c2ccno2)cc1","InChI=1S/C9H7NO/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H","pKaH1",-3.22,,,"O",,"S42",,,"isoxazole, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5516","Cc1noc(C)c1C","InChI=1S/C6H9NO/c1-4-5(2)7-8-6(4)3/h1-3H3","pKaH1",-0.76,,,"O",,"S42",,,"isoxazole, 3,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5517","C1COCCN1","InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2","pKaH1",9.108,0,"I=0.01 to 0.10","E1a","Reliable","H34",,,"Morpholine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5517","C1COCCN1","InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2","pKaH1",8.978,5,"I=0.01 to 0.10","E1a","Reliable","H34",,,"Morpholine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5517","C1COCCN1","InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2","pKaH1",8.85,10,"I=0.01 to 0.10","E1a","Reliable","H34",,,"Morpholine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5517","C1COCCN1","InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2","pKaH1",8.727,15,"I=0.01 to 0.10","E1a","Reliable","H34",,,"Morpholine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5517","C1COCCN1","InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2","pKaH1",8.608,20,"I=0.01 to 0.10","E1a","Reliable","H34",,,"Morpholine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5517","C1COCCN1","InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2","pKaH1",8.492,25,"I=0.01 to 0.10","E1a","Reliable","H34",,,"Morpholine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5517","C1COCCN1","InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2","pKaH1",8.38,30,"I=0.01 to 0.10","E1a","Reliable","H34",,,"Morpholine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5517","C1COCCN1","InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2","pKaH1",8.268,35,"I=0.01 to 0.10","E1a","Reliable","H34",,,"Morpholine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5517","C1COCCN1","InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2","pKaH1",8.161,40,"I=0.01 to 0.10","E1a","Reliable","H34",,,"Morpholine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5517","C1COCCN1","InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2","pKaH1",8.056,45,"I=0.01 to 0.10","E1a","Reliable","H34",,,"Morpholine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5517","C1COCCN1","InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2","pKaH1",7.955,50,"I=0.01 to 0.10","E1a","Reliable","H34",,,"Morpholine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5518","NCCN1CCOCC1","InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2","pKaH1",9.56,10,"Insufficient details","E","Uncertain","B37",,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5518","NCCN1CCOCC1","InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2","pKaH2",4.29,10,"Insufficient details","E","Uncertain","B37",,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5518","NCCN1CCOCC1","InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2","pKaH1",9.39,20,"Insufficient details","E","Uncertain","B37",,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5518","NCCN1CCOCC1","InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2","pKaH2",4.62,20,"Insufficient details","E","Uncertain","B37",,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5518","NCCN1CCOCC1","InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2","pKaH1",9.15,30,"Insufficient details","E","Uncertain","B37",,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5518","NCCN1CCOCC1","InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2","pKaH2",4.06,30,"Insufficient details","E","Uncertain","B37",,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5518","NCCN1CCOCC1","InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2","pKaH1",8.94,40,"Insufficient details","E","Uncertain","B37",,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5518","NCCN1CCOCC1","InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2","pKaH2",4.13,40,"Insufficient details","E","Uncertain","B37",,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5519","O=C(O)CN1CCOCC1","InChI=1S/C6H11NO3/c8-6(9)5-7-1-3-10-4-2-7/h1-5H2,(H,8,9)","pKaH1",1.91,25,"C=0.02M","E3bg","Approximate","R9",,,"morpholine, N-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5519","O=C(O)CN1CCOCC1","InChI=1S/C6H11NO3/c8-6(9)5-7-1-3-10-4-2-7/h1-5H2,(H,8,9)","pKa1",7.53,25,"C=0.02M","E3bg","Approximate","R9",,,"morpholine, N-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5520","CCOC(=O)CN1CCOCC1","InChI=1S/C8H15NO3/c1-2-12-8(10)7-9-3-5-11-6-4-9/h2-7H2,1H3","pKaH1",5.03,25,"C=0.02M","E3bg","Approximate","R9",,,"morpholine, N-ethoxycarbonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5521","CC(C)CN1CCOCC1","InChI=1S/C8H17NO/c1-8(2)7-9-3-5-10-6-4-9/h8H,3-7H2,1-2H3","pKaH1",7.82,25,,"E3bg","Uncertain","S48",,,"morpholine, N-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5522","CC(C)=CN1CCOCC1","InChI=1S/C8H15NO/c1-8(2)7-9-3-5-10-6-4-9/h7H,3-6H2,1-2H3","pKaH1",5.45,25,"Rapid titration, decomposes in acid","E3bg","Uncertain","S48",,,"morpholine, N-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5522","CC(C)=CN1CCOCC1","InChI=1S/C8H15NO/c1-8(2)7-9-3-5-10-6-4-9/h7H,3-6H2,1-2H3","pKaH1",5.4,25,"Acetate buffer, pH 4.5","O","Uncertain","S48",,,"morpholine, N-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5522","CC(C)=CN1CCOCC1","InChI=1S/C8H15NO/c1-8(2)7-9-3-5-10-6-4-9/h7H,3-6H2,1-2H3","pKaH1",5.47,25,"From absorbance changes in phosphate buffers, I=0.1","KIN","Uncertain","S47",,,"morpholine, N-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5522","CC(C)=CN1CCOCC1","InChI=1S/C8H15NO/c1-8(2)7-9-3-5-10-6-4-9/h7H,3-6H2,1-2H3","pKaH1",5.24,39.6,"From absorbance changes in phosphate buffers, I=0.1","KIN","Uncertain","S47",,,"morpholine, N-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5522","CC(C)=CN1CCOCC1","InChI=1S/C8H15NO/c1-8(2)7-9-3-5-10-6-4-9/h7H,3-6H2,1-2H3","pKaH1",5.09,50.65,"From absorbance changes in phosphate buffers, I=0.1","KIN","Uncertain","S47",,,"morpholine, N-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5523","CCCCCN1CCOCC1","InChI=1S/C9H19NO/c1-2-3-4-5-10-6-8-11-9-7-10/h2-9H2,1H3","pKaH1",7.69,20,"C=0.001M","E3bg","Approximate","B84",,,"morpholine, N-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5524","CN(C1=NCCCO1)c1ccccc1","InChI=1S/C11H14N2O/c1-13(10-6-3-2-4-7-10)11-12-8-5-9-14-11/h2-4,6-7H,5,8-9H2,1H3","pKaH1",10.71,21,"I=0.11","O","Uncertain","N4",,,"4H-1,3-Oxazine, 5,6-dihydro-2-(N-methyl)phenylamino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5525","c1ccc(NC2=NCCCO2)cc1","InChI=1S/C10H12N2O/c1-2-5-9(6-3-1)12-10-11-7-4-8-13-10/h1-3,5-6H,4,7-8H2,(H,11,12)","pKaH1",9.33,21,"I=0.11","O","Uncertain","N4",,,"4H-1,3-Oxazine, 5,6-dihydro-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5526","CN1CCCOC1=Nc1ccccc1","InChI=1S/C11H14N2O/c1-13-8-5-9-14-11(13)12-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3","pKaH1",9.08,21,"I=0.11","O","Uncertain","N4",,,"4H-1,3-Oxazine, 2,3,5,6-tetrahydro-3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5527","c1cocn1","InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H","pKaH1",0.8,33,"From plot of chemical shift versus Ho","NMR","Uncertain","B86",,,"Oxazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5528","CC(=NO)c1nc(C)oc1C","InChI=1S/C7H10N2O2/c1-4(9-10)7-5(2)11-6(3)8-7/h10H,1-3H3","pKaH1",1.28,20,"Ho scale, aq. HCl solutions","O6","Approximate","B86",,,"oxazole, 4-acetoxime-2,5-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5529","CC(=NO)c1ocnc1C","InChI=1S/C6H8N2O2/c1-4-6(5(2)8-9)10-3-7-4/h3,9H,1-2H3","pKaH1",0.18,20,"Ho scale, aq. HCl solutions","O6","Approximate","B86",,,"oxazole, 5-acetoxime-4-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5530","CC(=O)c1nc(C)oc1C","InChI=1S/C7H9NO2/c1-4(9)7-5(2)10-6(3)8-7/h1-3H3","pKaH1",0.2,20,"Ho scale, aq. HCl solutions","O6","Approximate","B86",,,"oxazole, 4-acetyl-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5532","CC(=O)c1ocnc1C","InChI=1S/C6H7NO2/c1-4-6(5(2)8)9-3-7-4/h3H,1-2H3","pKaH1",-0.97,20,"Ho scale","O6","Uncertain","B86",,,"oxazole, 5-acetyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5533","O=C(O)c1ncc(-c2ccc(Cl)cc2)o1","InChI=1S/C10H6ClNO3/c11-7-3-1-6(2-4-7)8-5-12-9(15-8)10(13)14/h1-5H,(H,13,14)","pKaH1",-1.81,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","B86",,,"oxazole, 2-carboxy-5-p-chlorophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5533","O=C(O)c1ncc(-c2ccc(Cl)cc2)o1","InChI=1S/C10H6ClNO3/c11-7-3-1-6(2-4-7)8-5-12-9(15-8)10(13)14/h1-5H,(H,13,14)","pKa1",1.68,20,"Ho scale, aq. HCl solutions","O6","Approximate","B86",,,"oxazole, 2-carboxy-5-p-chlorophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"HCl" +"perrin_supp5534","Cc1nc(C(=O)O)c(C)o1","InChI=1S/C6H7NO3/c1-3-5(6(8)9)7-4(2)10-3/h1-2H3,(H,8,9)","pKaH1",0.27,20,"Ho scale, aq. HCl solutions","O6","Approximate","B86",,,"oxazole, 4-carboxy-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5534","Cc1nc(C(=O)O)c(C)o1","InChI=1S/C6H7NO3/c1-3-5(6(8)9)7-4(2)10-3/h1-2H3,(H,8,9)","pKa1",4.17,20,"I=0.01","O5","Approximate","B86",,,"oxazole, 4-carboxy-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5535","Cc1nc(C)c(C(=O)O)o1","InChI=1S/C6H7NO3/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)","pKaH1",0.38,20,"Ho scale, aq. HCl solutions","O6","Uncertain","B86",,,"oxazole, 5-carboxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5535","Cc1nc(C)c(C(=O)O)o1","InChI=1S/C6H7NO3/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)","pKa1",3.08,20,"I=0.01","O5","Approximate","B86",,,"oxazole, 5-carboxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5536","O=C(O)c1nc(-c2ccccc2)oc1-c1ccccc1","InChI=1S/C16H11NO3/c18-16(19)13-14(11-7-3-1-4-8-11)20-15(17-13)12-9-5-2-6-10-12/h1-10H,(H,18,19)","pKaH1",-1.32,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","B86",,,"oxazole, 4-carboxy-2,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5536","O=C(O)c1nc(-c2ccccc2)oc1-c1ccccc1","InChI=1S/C16H11NO3/c18-16(19)13-14(11-7-3-1-4-8-11)20-15(17-13)12-9-5-2-6-10-12/h1-10H,(H,18,19)","pKa1",3.4,20,"I=0.01","O5","Approximate","B86",,,"oxazole, 4-carboxy-2,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5537","O=C(O)c1oc(-c2ccccc2)nc1-c1ccccc1","InChI=1S/C16H11NO3/c18-16(19)14-13(11-7-3-1-4-8-11)17-15(20-14)12-9-5-2-6-10-12/h1-10H,(H,18,19)","pKaH1",-1.44,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","B86",,,"oxazole, 5-carboxy-2,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5537","O=C(O)c1oc(-c2ccccc2)nc1-c1ccccc1","InChI=1S/C16H11NO3/c18-16(19)14-13(11-7-3-1-4-8-11)17-15(20-14)12-9-5-2-6-10-12/h1-10H,(H,18,19)","pKa1","~2.4",20,"I=0.01","O5","Uncertain","B86",,,"oxazole, 5-carboxy-2,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5538","Cc1nc(C(=O)O)co1","InChI=1S/C5H5NO3/c1-3-6-4(2-9-3)5(7)8/h2H,1H3,(H,7,8)","pKaH1",-0.66,20,"Ho scale","O6","Uncertain","B86",,,"oxazole, 4-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5538","Cc1nc(C(=O)O)co1","InChI=1S/C5H5NO3/c1-3-6-4(2-9-3)5(7)8/h2H,1H3,(H,7,8)","pKa1",3.59,20,"I=0.01","O5","Approximate","B86",,,"oxazole, 4-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5539","Cc1ncoc1C(=O)O","InChI=1S/C5H5NO3/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)","pKaH1",-0.72,20,"H.° scale","O6","Uncertain","B86",,,"oxazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5539","Cc1ncoc1C(=O)O","InChI=1S/C5H5NO3/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)","pKa1",2.88,20,"I=0.01","O5","Approximate","B86",,,"oxazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5539","Cc1ncoc1C(=O)O","InChI=1S/C5H5NO3/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)","pKaH1",1.09,25,"C=0.01M","E3bg","Very uncertain","H1",,,"oxazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5539","Cc1ncoc1C(=O)O","InChI=1S/C5H5NO3/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)","pKa1",2.88,25,"C=0.01M","E3bg","Uncertain","H1",,,"oxazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","25 (assumed)", +"perrin_supp5540","O=C(O)c1ncc(-c2ccccc2)o1","InChI=1S/C10H7NO3/c12-10(13)9-11-6-8(14-9)7-4-2-1-3-5-7/h1-6H,(H,12,13)","pKaH1",-1.87,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","B86",,,"oxazole, 2-carboxy-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5540","O=C(O)c1ncc(-c2ccccc2)o1","InChI=1S/C10H7NO3/c12-10(13)9-11-6-8(14-9)7-4-2-1-3-5-7/h1-6H,(H,12,13)","pKa1",1.78,20,"Ho scale, aq. HCl solutions","O5","Approximate","B86",,,"oxazole, 2-carboxy-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"HCl" +"perrin_supp5541","Clc1ccc(-c2cnco2)cc1","InChI=1S/C9H6ClNO/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H","pKaH1",0.16,20,"Ho scale, aq. HCl solutions","O6","Approximate","B86",,,"oxazole, 5-p-chlorophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5542","CC(=C(C#N)C#N)c1oc(C)nc1C","InChI=1S/C10H9N3O/c1-6(9(4-11)5-12)10-7(2)13-8(3)14-10/h1-3H3","pKaH1",-0.33,20,"C=2x10-5M, in aq. HCl solutions","O6","Uncertain","G10",,,"oxazole, 5-(ββ-dicyano-α-methylvinyl)-2,4-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5543","Cc1coc(C)n1","InChI=1S/C5H7NO/c1-4-3-7-5(2)6-4/h3H,1-2H3","pKaH1",2.86,20,"I=0.01","O5","Approximate","B86",,,"oxazole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5544","Cc1ncoc1C","InChI=1S/C5H7NO/c1-4-5(2)7-3-6-4/h3H,1-2H3","pKaH1",2.05,20,"Ho scale, aq. HCl solutions","O6","Approximate","B86",,,"oxazole, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5545","Cc1nc(C)c(-c2ccc([N+](=O)[O-])cc2)o1","InChI=1S/C11H10N2O3/c1-7-11(16-8(2)12-7)9-3-5-10(6-4-9)13(14)15/h3-6H,1-2H3","pKaH1",1.69,20,"Ho scale, aq. HCl solutions","O6","Approximate","B86",,,"oxazole, 2,4-dimethyl-5-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5546","Cc1nc(C)c(-c2ccccc2)o1","InChI=1S/C11H11NO/c1-8-11(13-9(2)12-8)10-6-4-3-5-7-10/h3-7H,1-2H3","pKaH1",2.4,20,"I=0.01","O5","Approximate","B86",,,"oxazole, 2,4-dimethyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5547","CCOC(=O)c1nc(C)oc1C","InChI=1S/C8H11NO3/c1-4-11-8(10)7-5(2)12-6(3)9-7/h4H2,1-3H3","pKaH1",0.15,20,"C=6x10-5M, in aq. HCl solutions","O6","Approximate","B86",,,"oxazole, 4-ethoxycarbonyl-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5548","CCOC(=O)c1oc(C)nc1C","InChI=1S/C8H11NO3/c1-4-11-8(10)7-5(2)9-6(3)12-7/h4H2,1-3H3","pKaH1",0.28,20,"Ho scale, aq. HCl solutions","O6","Approximate","B86",,,"oxazole, 5-ethoxycarbonyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5549","CCOC(=O)c1coc(C)n1","InChI=1S/C7H9NO3/c1-3-10-7(9)6-4-11-5(2)8-6/h4H,3H2,1-2H3","pKaH1",-0.89,20,"Ho scale, aq. HCl solutions","O6","Uncertain","B86",,,"oxazole, 4-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5550","CCOC(=O)c1ocnc1C","InChI=1S/C7H9NO3/c1-3-10-7(9)6-5(2)8-4-11-6/h4H,3H2,1-2H3","pKaH1",-0.89,20,"C=7x10-5M, in aq. HCl solutions","O6","Uncertain","B86",,,"oxazole, 5-ethoxycarbonyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5550","CCOC(=O)c1ocnc1C","InChI=1S/C7H9NO3/c1-3-10-7(9)6-5(2)8-4-11-6/h4H,3H2,1-2H3","pKaH1",0.83,25,"C=0.01M","E3bg","Very uncertain","H1",,,"oxazole, 5-ethoxycarbonyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5551","COC(=O)c1ocnc1C","InChI=1S/C6H7NO3/c1-4-5(6(8)9-2)10-3-7-4/h3H,1-2H3","pKaH1",-1,20,"Ho scales, aq. Hcl solutions","O6","Uncertain","B86",,,"oxazole, 5-methoxycarbonyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"Hcl" +"perrin_supp5552","COc1ccc(-c2cnco2)cc1","InChI=1S/C10H9NO2/c1-12-9-4-2-8(3-5-9)10-6-11-7-13-10/h2-7H,1H3","pKaH1",0.7,20,"C=6x10-5M, in aq. HCl solutions","O6","Approximate","B86",,,"oxazole, 5-p-methoxyphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5553","Cc1cocn1","InChI=1S/C4H5NO/c1-4-2-6-3-5-4/h2-3H,1H3","pKaH1",1.24,20,"Ho scale, aq. HCl solutions","O6","Approximate","B86",,,"oxazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5553","Cc1cocn1","InChI=1S/C4H5NO/c1-4-2-6-3-5-4/h2-3H,1H3","pKaH1",1.07,25,"C=0.01M","E3bg","Uncertain","H1",,,"oxazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5554","Cc1ncoc1-c1ccc([N+](=O)[O-])cc1","InChI=1S/C10H8N2O3/c1-7-10(15-6-11-7)8-2-4-9(5-3-8)12(13)14/h2-6H,1H3","pKaH1",0.39,20,"Ho scale, aq. HCl solutions","O6","Approximate","B86",,,"oxazole, 4-methyl-5-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5555","Cc1ncoc1-c1ccccc1","InChI=1S/C10H9NO/c1-8-10(12-7-11-8)9-5-3-2-4-6-9/h2-7H,1H3","pKaH1",1.09,20,"Ho scale, aq. HCl solutions","O5","Approximate","B86",,,"oxazole, 4-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5556","O=[N+]([O-])c1ccc(-c2cnoc2)cc1","InChI=1S/C9H6N2O3/c12-11(13)9-3-1-7(2-4-9)8-5-10-14-6-8/h1-6H","pKaH1",-1.21,20,"In aq. HCl solutions","O6","Uncertain","G10",,,"oxazole, 4-(p-nitro)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5557","O=[N+]([O-])c1ccc(-c2cnco2)cc1","InChI=1S/C9H6N2O3/c12-11(13)8-3-1-7(2-4-8)9-5-10-6-14-9/h1-6H","pKaH1",-0.19,20,"C=4x10-5M, in aq. HCl solutions","O6","Uncertain","B86",,,"oxazole, 5-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5558","c1ccc(-c2cocn2)cc1","InChI=1S/C9H7NO/c1-2-4-8(5-3-1)9-6-11-7-10-9/h1-7H","pKaH1",-1.21,20,"Ho scale","O6","Uncertain","B86",,,"oxazole, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5559","c1ccc(-c2cnco2)cc1","InChI=1S/C9H7NO/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H","pKaH1",0.26,20,"C=2.7x10-5M in aq. HCl solutions","O6","Approximate","B86",,,"oxazole, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5560","Cc1nc(C)c(C)o1","InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3","pKaH1",3.51,20,"I=0.01","O5","Approximate","B86",,,"oxazole, 2,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5561","CN1C(=N)OC(c2ccccc2)C1=O","InChI=1S/C10H10N2O2/c1-12-9(13)8(14-10(12)11)7-5-3-2-4-6-7/h2-6,8,11H,1H3","pKaH1",3.8,21,"I=0.25","O","Uncertain","N4",,,"oxazolidine, 2-imino-3-methyl-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5562","CN1CCOC1=Nc1ccccc1","InChI=1S/C10H12N2O/c1-12-7-8-13-10(12)11-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3","pKaH1",7.22,21,"I=0.11","O","Uncertain","N4",,,"oxazolidine, 3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH1",10.407,0,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH2",5.816,0,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH1",10.259,5,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH2",5.712,5,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH1",10.126,10,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH2",5.614,10,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH1",9.996,15,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH2",5.518,15,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH1",9.864,20,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH2",5.424,20,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH1",9.731,25,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH2",5.333,25,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH1",9.609,30,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH2",5.246,30,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH1",9.485,35,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH2",5.153,35,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH1",9.367,40,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH2",5.066,40,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH1",9.252,45,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH2",4.981,45,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH1",9.142,50,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH2",4.896,50,"(m) I=0.01 to 0.10","E1a","Reliable","H36",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH1",9.72,20,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","P5",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKaH2",5.6,20,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","P5",,,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKb1",4.19,,"I=0.1(KCl), ""mixed"" constants",,,"D18","Thermodynamic quantities are derived from the results",,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"B",, +"perrin_supp5572","C1CNCCN1","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","pKb2",8.43,,"I=0.1(KCl), ""mixed"" constants",,,"D18","Thermodynamic quantities are derived from the results",,"Piperazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"B",, +"perrin_supp5574","c1cnccn1","InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H","pKaH2",-6.25,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","B70",,,"Pyrazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5574","c1cnccn1","InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H","pKaH2",-6.6,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","I9",,,"Pyrazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","20+1","H2SO4" +"perrin_supp5575","NCc1nccnc1N","InChI=1S/C5H8N4/c6-3-4-5(7)9-2-1-8-4/h1-2H,3,6H2,(H2,7,9)","pKaH1",8.4,20,"C=0.001M","E3bg","Approximate","A21",,,"pyrazine, 2-amino-3-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5575","NCc1nccnc1N","InChI=1S/C5H8N4/c6-3-4-5(7)9-2-1-8-4/h1-2H,3,6H2,(H2,7,9)","pKaH2",2.05,20,"C=8x10-5M","O5","Approximate","A21",,,"pyrazine, 2-amino-3-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5576","CNc1nc(N)cnc1C(N)=O","InChI=1S/C6H9N5O/c1-9-6-4(5(8)12)10-2-3(7)11-6/h2H,1H3,(H2,8,12)(H3,7,9,11)","pKaH1",2.48,20,"I=0.01","O5","Approximate","B89",,,"pyrazine, 5-amino-2-carbamoyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5577","Nc1ncc(Cl)nc1C=O","InChI=1S/C5H4ClN3O/c6-4-1-8-5(7)3(2-10)9-4/h1-2H,(H2,7,8)","pKaH1",-0.68,20,"Ho scale, aq. HCl solutions","O6","Uncertain","A16",,,"pyrazine, 2-amino-5-chloro-3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5578","Nc1nc(Cl)cnc1C=O","InChI=1S/C5H4ClN3O/c6-4-1-8-3(2-10)5(7)9-4/h1-2H,(H2,7,9)","pKaH1",-1.64,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","A16",,,"pyrazine, 2-amino-6-chloro-3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5579","N#Cc1nccnc1N","InChI=1S/C5H4N4/c6-3-4-5(7)9-2-1-8-4/h1-2H,(H2,7,9)","pKaH1",-0.43,20,"C=1.5x10-4M, Ho scale","O6","Uncertain","A21",,,"pyrazine, 2-amino-3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5581","CCOC(=O)NCc1nccnc1N","InChI=1S/C8H12N4O2/c1-2-14-8(13)12-5-6-7(9)11-4-3-10-6/h3-4H,2,5H2,1H3,(H2,9,11)(H,12,13)","pKaH1",2.8,20,"C=5x10-4M I=0.01","O5","Approximate","A21",,,"pyrazine, 2-amino-3-ethoxycarbonylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5582","Nc1nc(O)cnc1C=O","InChI=1S/C5H5N3O2/c6-5-3(2-9)7-1-4(10)8-5/h1-2H,(H3,6,8,10)","pKaH1",-1.34,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","B90",,,"pyrazine, 3-amino-2-formyl-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5583","CNc1nc(O)cnc1C(N)=O","InChI=1S/C6H8N4O2/c1-8-6-4(5(7)12)9-2-3(11)10-6/h2H,1H3,(H2,7,12)(H2,8,10,11)","pKaH1",-0.92,20,"Ho scale","O6","Uncertain","B90",,,"pyrazine, 2-carbamoyl-5-hydroxy-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5583","CNc1nc(O)cnc1C(N)=O","InChI=1S/C6H8N4O2/c1-8-6-4(5(7)12)9-2-3(11)10-6/h2H,1H3,(H2,7,12)(H2,8,10,11)","pKa1",7.48,20,"I=0.01","O5","Uncertain","B90",,,"pyrazine, 2-carbamoyl-5-hydroxy-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5584","Nc1cnc(C=O)c(N)n1","InChI=1S/C5H6N4O/c6-4-1-8-3(2-10)5(7)9-4/h1-2H,(H4,6,7,9)","pKaH1",1.57,20,"Ho scale, aq. HCl solutions","O6","Approximate","B89",,,"pyrazine, 3,5-diamino-2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5585","CNc1nc(O)cnc1C=O","InChI=1S/C6H7N3O2/c1-7-6-4(3-10)8-2-5(11)9-6/h2-3H,1H3,(H2,7,9,11)","pKaH1",-1.05,20,"H. scale","O6","Uncertain","B90",,,"pyrazine, 2-formyl-5-hydroxy-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5586","CS(=O)c1cnccn1","InChI=1S/C5H6N2OS/c1-9(8)5-4-6-2-3-7-5/h2-4H,1H3","pKaH1",-1.48,20,"C=5x10-5M, in aq. H2SO4 solutions. Ho scale","O6","Uncertain","B23",,,"pyrazine, 2-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5587","CS(=O)(=O)c1cnccn1","InChI=1S/C5H6N2O2S/c1-10(8,9)5-4-6-2-3-7-5/h2-4H,1H3","pKaH1",-2.47,20,"C=8x10-5M, in aq. H2SO4 solutions, Ho scale","O6","Uncertain","B21",,,"pyrazine, 2-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5588","[O-][n+]1ccncc1","InChI=1S/C4H4N2O/c7-6-3-1-5-2-4-6/h1-4H","pKaH1",0.05,25,"Aq. H2SO4 solutions","O6","Uncertain","P10",,,"Pyrazine 1-oxide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","Room","H2SO4" +"perrin_supp5589","Nc1c[n+]([O-])ccn1","InChI=1S/C4H5N3O/c5-4-3-7(8)2-1-6-4/h1-3H,(H2,5,6)","pKaH1",1.5,25,"Aq. H2SO4 solutions","O6","Uncertain","P10",,,"pyrazine 1-oxide, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room","H2SO4" +"perrin_supp5589","Nc1c[n+]([O-])ccn1","InChI=1S/C4H5N3O/c5-4-3-7(8)2-1-6-4/h1-3H,(H2,5,6)","pKaH2",-1.92,25,"Aq. H2SO4 solutions","O6","Uncertain","P10",,,"pyrazine 1-oxide, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room","H2SO4" +"perrin_supp5590","[O-][n+]1ccnc(Cl)c1","InChI=1S/C4H3ClN2O/c5-4-3-7(8)2-1-6-4/h1-3H","pKaH1",-1.05,25,"Aq. H2SO4 solutions","O6","Uncertain","P10",,,"pyrazine 1-oxide, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room","H2SO4" +"perrin_supp5591","N#Cc1c[n+]([O-])ccn1","InChI=1S/C5H3N3O/c6-3-5-4-8(9)2-1-7-5/h1-2,4H","pKaH1",-1.12,25,"Aq. H2SO4 solutions","O6","Uncertain","P10",,,"pyrazine 1-oxide, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room","H2SO4" +"perrin_supp5592","CN(C)c1c[n+]([O-])ccn1","InChI=1S/C6H9N3O/c1-8(2)6-5-9(10)4-3-7-6/h3-5H,1-2H3","pKaH1",1.34,25,"Aq. H2SO4 solutions","O6","Uncertain","P10",,,"pyrazine 1-oxide, 3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room","H2SO4" +"perrin_supp5592","CN(C)c1c[n+]([O-])ccn1","InChI=1S/C6H9N3O/c1-8(2)6-5-9(10)4-3-7-6/h3-5H,1-2H3","pKaH2",-1.77,25,"Aq. H2SO4 solutions","O6","Uncertain","P10",,,"pyrazine 1-oxide, 3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room","H2SO4" +"perrin_supp5593","COc1c[n+]([O-])ccn1","InChI=1S/C5H6N2O2/c1-9-5-4-7(8)3-2-6-5/h2-4H,1H3","pKaH1",-0.45,25,"Aq. H2SO4 solutions","O6","Uncertain","P10",,,"pyrazine 1-oxide, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room","H2SO4" +"perrin_supp5594","Cc1c[n+]([O-])ccn1","InChI=1S/C5H6N2O/c1-5-4-7(8)3-2-6-5/h2-4H,1H3","pKaH1",0.46,25,"Aq. H2SO4 solutions","O6","Uncertain","P10",,,"pyrazine 1-oxide, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room","H2SO4" +"perrin_supp5595","[O-][n+]1ccnc(N2CCCCC2)c1","InChI=1S/C9H13N3O/c13-12-7-4-10-9(8-12)11-5-2-1-3-6-11/h4,7-8H,1-3,5-6H2","pKaH1",1.34,25,"Aq. H2SO4 solutions","O6","Uncertain","P10",,,"pyrazine 1-oxide, 3-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room","H2SO4" +"perrin_supp5595","[O-][n+]1ccnc(N2CCCCC2)c1","InChI=1S/C9H13N3O/c13-12-7-4-10-9(8-12)11-5-2-1-3-6-11/h4,7-8H,1-3,5-6H2","pKaH2",-1.8,25,"Aq. H2SO4 solutions","O6","Uncertain","P10",,,"pyrazine 1-oxide, 3-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room","H2SO4" +"perrin_supp5596","c1cn[nH]c1","InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)","pKaH1",2.52,20,,"E3bg","Approximate","G20",,,"Pyrazole","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5596","c1cn[nH]c1","InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)","pKaH1",2.52,,"No details","E","Uncertain","J1",,,"Pyrazole","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5596","c1cn[nH]c1","InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)","pKaH1",2.61,"not stated","No details","E, g","Uncertain","H22",,,"Pyrazole","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp5597","Cc1c(N)c(=O)n(-c2ccccc2)n1C","InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3","pKaH1",4.337,15,"C=0.01M, I=0.02(HCl, KCl)","E3ag","Approximate","K31",,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5597","Cc1c(N)c(=O)n(-c2ccccc2)n1C","InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3","pKaH1",4.258,20,"C=0.01M, I=0.02(HCl, KCl)","E3ag","Approximate","K31",,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5597","Cc1c(N)c(=O)n(-c2ccccc2)n1C","InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3","pKaH1",4.184,25,"C=0.01M, I=0.02(HCl, KCl)","E3ag","Approximate","K31",,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5597","Cc1c(N)c(=O)n(-c2ccccc2)n1C","InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3","pKaH1",4.108,30,"C=0.01M, I=0.02(HCl, KCl)","E3ag","Approximate","K31",,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5597","Cc1c(N)c(=O)n(-c2ccccc2)n1C","InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3","pKaH1",4.039,35,"C=0.01M, I=0.02(HCl, KCl)","E3ag","Approximate","K31",,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5597","Cc1c(N)c(=O)n(-c2ccccc2)n1C","InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3","pKaH1",3.966,40,"C=0.01M, I=0.02(HCl, KCl)","E3ag","Approximate","K31",,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5597","Cc1c(N)c(=O)n(-c2ccccc2)n1C","InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3","pKaH1",3.896,45,"C=0.01M, I=0.02(HCl, KCl)","E3ag","Approximate","K31",,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5597","Cc1c(N)c(=O)n(-c2ccccc2)n1C","InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3","pKaH1",3.832,50,"C=0.01M, I=0.02(HCl, KCl)","E3ag","Approximate","K31",,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5597","Cc1c(N)c(=O)n(-c2ccccc2)n1C","InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3","pKaH1",4.21,25,"C=0.01M, I=0.02(HCl, KCl)","O5","Uncertain","P21","Thermodynamic quantities are derived from the results",,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5597","Cc1c(N)c(=O)n(-c2ccccc2)n1C","InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3","pKaH2",-1.45,25,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","P21","Thermodynamic quantities are derived from the results",,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5597","Cc1c(N)c(=O)n(-c2ccccc2)n1C","InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3","pKaH2",-1.26,25,"HA scale","O6","Uncertain","P21","Thermodynamic quantities are derived from the results",,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5598","CCn1nc(C)c(N)c1C","InChI=1S/C7H13N3/c1-4-10-6(3)7(8)5(2)9-10/h4,8H2,1-3H3","pKaH1",4.63,20,"Insufficient details","E","Uncertain","K44",,,"pyrazole, 4-amino-1-ethyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5598","CCn1nc(C)c(N)c1C","InChI=1S/C7H13N3/c1-4-10-6(3)7(8)5(2)9-10/h4,8H2,1-3H3","pKaH2",2.2,20,"Insufficient details","E","Uncertain","K44",,,"pyrazole, 4-amino-1-ethyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5599","Cn1ncc([N+](=O)[O-])c1N","InChI=1S/C4H6N4O2/c1-7-4(5)3(2-6-7)8(9)10/h2H,5H2,1H3","pKaH1",-0.62,20,"Ho scale, aq. HCl solutions","O6","Uncertain","B51",,,"pyrazole, 5-amino-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5600","CCCCCn1nc(C)cc1N","InChI=1S/C9H17N3/c1-3-4-5-6-12-9(10)7-8(2)11-12/h7H,3-6,10H2,1-2H3","pKaH1",4.83,20,"C=0.0025M","E3bg","Uncertain","T1",,,"pyrazole, 5-amino-3-methyl-1-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5601","Cc1cc(N)n(-c2ccccc2)n1","InChI=1S/C10H11N3/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h2-7H,11H2,1H3","pKaH1",3.95,20,"C=0.0025M","E",,"G26",,,"pyrazole, 5-amino-3-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5602","Nc1n[nH]cc1[N+](=O)[O-]","InChI=1S/C3H4N4O2/c4-3-2(7(8)9)1-5-6-3/h1H,(H3,4,5,6)","pKaH1",-0.47,20,"Ho scale, aq. HCl solutions","O6","Uncertain","B51",,,"pyrazole, 3-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5603","Nc1ccn(-c2ccccc2)n1","InChI=1S/C9H9N3/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h1-7H,(H2,10,11)","pKaH1",2.96,20,"C=0.0025M","E3bg","Approximate","T1",,,"pyrazole, 3-amino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5604","Nc1cnn(-c2ccccc2)c1","InChI=1S/C9H9N3/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,10H2","pKaH1",4.8,20,"C=0.0025M","E3bg","Uncertain","T1",,,"pyrazole, 4-amino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5605","Nc1ccnn1-c1ccccc1","InChI=1S/C9H9N3/c10-9-6-7-11-12(9)8-4-2-1-3-5-8/h1-7H,10H2","pKaH1",3.14,20,"Extrapolation from results in aqueous ethanol","E3bg","Uncertain","T1",,,"pyrazole, 5-amino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"aqueous ethanol" +"perrin_supp5606","Cc1nn(C)c(C)c1N","InChI=1S/C6H11N3/c1-4-6(7)5(2)9(3)8-4/h7H2,1-3H3","pKaH1",4.63,20,"Insufficient details","E","Uncertain","K44",,,"pyrazole, 4-amino-1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5606","Cc1nn(C)c(C)c1N","InChI=1S/C6H11N3/c1-4-6(7)5(2)9(3)8-4/h7H2,1-3H3","pKaH2",2.1,20,"Insufficient details","E","Uncertain","K44",,,"pyrazole, 4-amino-1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5607","Brc1cn[nH]c1","InChI=1S/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)","pKaH1",0.64,20,,"O6","Approximate","E16",,,"pyrazole, 4-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5608","Cc1c(Br)c(=O)n(-c2ccccc2)n1C","InChI=1S/C11H11BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3","pKaH1",-0.42,25,"Ho scale, aq. HCl solutions","O6","Uncertain","P21",,,"pyrazole, 4-bromo-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5609","BrC1=NNC2(CCCC2)C1","InChI=1S/C7H11BrN2/c8-6-5-7(10-9-6)3-1-2-4-7/h10H,1-5H2","pKaH1",2.68,20,,"E3bg","Approximate","E17",,,"pyrazole, 3-bromo-4,5-dihydro-5,5-pentamethylene-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5610","BrC1=NNC2(CCC2)C1","InChI=1S/C6H9BrN2/c7-5-4-6(9-8-5)2-1-3-6/h9H,1-4H2","pKaH1",2.7,20,,"E3bg","Approximate","E17",,,"pyrazole, 3-bromo-4,5-dihydro-5,5-tetramethylene-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5611","Cc1nn(C)cc1Br","InChI=1S/C5H7BrN2/c1-4-5(6)3-8(2)7-4/h3H,1-2H3","pKaH1",0.87,20,,"O6","Approximate","E16",,,"pyrazole, 4-bromo-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5612","Cc1c(Br)cnn1C","InChI=1S/C5H7BrN2/c1-4-5(6)3-7-8(4)2/h3H,1-2H3","pKaH1",0.91,20,,"O6","Approximate","E16",,,"pyrazole, 4-bromo-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5613","Cc1n[nH]c(C)c1Br","InChI=1S/C5H7BrN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)","pKaH1",2.3,20,,"O6","Approximate","E16",,,"pyrazole, 4-bromo-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5614","Cc1cc(Br)n(C)n1","InChI=1S/C5H7BrN2/c1-4-3-5(6)8(2)7-4/h3H,1-2H3","pKaH1",1.2,20,,"O6","Approximate","E16",,,"pyrazole, 5-bromo-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5615","CCc1n[nH]cc1Br","InChI=1S/C5H7BrN2/c1-2-5-4(6)3-7-8-5/h3H,2H2,1H3,(H,7,8)","pKaH1",1.53,20,,"O6","Uncertain","E16",,,"pyrazole, 4-bromo-3(5)-ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5616","Cc1c[nH]nc1Br","InChI=1S/C4H5BrN2/c1-3-2-6-7-4(3)5/h2H,1H3,(H,6,7)","pKaH1",0.24,20,,"O6","Uncertain","E16",,,"pyrazole, 3(5)-bromo-4-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5617","Cc1cc(Br)n[nH]1","InChI=1S/C4H5BrN2/c1-3-2-4(5)7-6-3/h2H,1H3,(H,6,7)","pKaH1",0.45,20,,"O6","Approximate","G20",,,"pyrazole, 3(5)-bromo-5(3)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5618","Cn1cc(Br)cn1","InChI=1S/C4H5BrN2/c1-7-3-4(5)2-6-7/h2-3H,1H3","pKaH1",0.18,20,,"O6","Uncertain","E16",,,"pyrazole, 4-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5619","Cc1n[nH]cc1Br","InChI=1S/C4H5BrN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)","pKaH1",1.46,20,,"O6","Approximate","E16",,,"pyrazole, 4-bromo-3(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5620","Cc1n[nH]c(-c2ccccc2)c1Br","InChI=1S/C10H9BrN2/c1-7-9(11)10(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)","pKaH1",1.2,20,,"O6","Uncertain","E16",,,"pyrazole, 4-bromo-3(5)-methyl-5(3)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5621","Brc1cnn(-c2ccccc2)c1","InChI=1S/C9H7BrN2/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H","pKaH1",-1.32,20,"In aq. H2SO4 solutions","O6","Uncertain","E16",,,"pyrazole, 4-bromo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5622","Brc1cn[nH]c1-c1ccccc1","InChI=1S/C9H7BrN2/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H,(H,11,12)","pKaH1",0.3,20,,"O6","Approximate","E16",,,"pyrazole, 4-bromo-3(5)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5623","Cc1nn(C)c(C)c1Br","InChI=1S/C6H9BrN2/c1-4-6(7)5(2)9(3)8-4/h1-3H3","pKaH1",1.78,20,,"O6","Approximate","E16",,,"pyrazole, 4-bromo-1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5624","CC(C)(C)n1cccn1","InChI=1S/C7H12N2/c1-7(2,3)9-6-4-5-8-9/h4-6H,1-3H3","pKaH1",2,20,,"O6","Approximate","G20",,,"pyrazole, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5624","CC(C)(C)n1cccn1","InChI=1S/C7H12N2/c1-7(2,3)9-6-4-5-8-9/h4-6H,1-3H3","pKaH1",1.95,20,,"E3bg","Approximate","G20",,,"pyrazole, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5625","CC(C)(C)c1cc[nH]n1","InChI=1S/C7H12N2/c1-7(2,3)6-4-5-8-9-6/h4-5H,1-3H3,(H,8,9)","pKaH1",3.3,20,,"E3bg","Approximate","E16",,,"pyrazole, 3(5)-t-butyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5626","CC(C)(C)C1=NNCC1","InChI=1S/C7H14N2/c1-7(2,3)6-4-5-8-9-6/h8H,4-5H2,1-3H3","pKaH1",5.27,20,"delta pk/delta t = -0.0144, from 5 to 50 deg. C","E3bg","Approximate","G20",,,"pyrazole, 3-t-butyl-4,5-dihydro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5626","CC(C)(C)C1=NNCC1","InChI=1S/C7H14N2/c1-7(2,3)6-4-5-8-9-6/h8H,4-5H2,1-3H3","pKaH1",5.35,20,"delta pk/delta t = -0.0144, from 5 to 50 deg. C","E3bg","Approximate","E17",,,"pyrazole, 3-t-butyl-4,5-dihydro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5627","CC(C)(C)C1=NN(c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1","InChI=1S/C13H15N5O6/c1-13(2,3)11-4-5-15(14-11)12-9(17(21)22)6-8(16(19)20)7-10(12)18(23)24/h6-7H,4-5H2,1-3H3","pKaH1",-4.25,20,"In aq. H2SO4 solutions","O6","Uncertain","G20",,,"pyrazole, 3-t-butyl-4,5-dihydro-1-(2,4,6-trinitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5628","CC(C)(C)c1ccn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1","InChI=1S/C13H14N4O4/c1-13(2,3)12-6-7-15(14-12)10-5-4-9(16(18)19)8-11(10)17(20)21/h4-8H,1-3H3","pKaH1",-0.6,20,"In aq.H2SO4 solutions","O6","Uncertain","E16",,,"pyrazole, 3-t-butyl-1-(2,4-dinitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"aq.H2SO4" +"perrin_supp5629","Clc1cc[nH]n1","InChI=1S/C3H3ClN2/c4-3-1-2-5-6-3/h1-2H,(H,5,6)","pKaH1",-0.48,20,"In aq. H2SO4 solutions","O6","Uncertain","E16",,,"pyrazole, 3(5)-chloro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5630","Clc1cn[nH]c1","InChI=1S/C3H3ClN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)","pKaH1",0.6,20,,"O6","Approximate","E16",,,"pyrazole, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5631","Cc1n[nH]c(C)c1Cl","InChI=1S/C5H7ClN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)","pKaH1",2.22,20,,"O6","Approximate","E16",,,"pyrazole, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5632","CCc1n[nH]cc1Cl","InChI=1S/C5H7ClN2/c1-2-5-4(6)3-7-8-5/h3H,2H2,1H3,(H,7,8)","pKaH1",1.5,20,,"O6","Uncertain","E16",,,"pyrazole, 4-chloro-3(5)-ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5633","Cc1cc(Cl)n[nH]1","InChI=1S/C4H5ClN2/c1-3-2-4(5)7-6-3/h2H,1H3,(H,6,7)","pKaH1",0.3,20,,"O6","Uncertain","E16",,,"pyrazole, 3(5)-chloro-5(3)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5634","Cc1n[nH]cc1Cl","InChI=1S/C4H5ClN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)","pKaH1",1.42,20,,"O6","Approximate","E16",,,"pyrazole, 4-chloro-3(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5635","Clc1cnn(-c2ccccc2)c1","InChI=1S/C9H7ClN2/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H","pKaH1",-1.4,20,"In aq. H2SO4 solutions","O6","Uncertain","E16",,,"pyrazole, 4-chloro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5636","Clc1c[nH]nc1-c1ccccc1","InChI=1S/C9H7ClN2/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H,(H,11,12)","pKaH1",0.26,20,,"O6","Approximate","E16",,,"pyrazole, 4-chloro-3(5)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5637","CCc1[nH]nc(C2CCC2)c1C","InChI=1S/C10H16N2/c1-3-9-7(2)10(12-11-9)8-5-4-6-8/h8H,3-6H2,1-2H3,(H,11,12)","pKaH1",4.4,,"No details","E","Uncertain","J1",,,"pyrazole, 3-cyclobutyl-5-ethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5638","CCc1[nH]nc(C2CCCC2)c1C","InChI=1S/C11H18N2/c1-3-10-8(2)11(13-12-10)9-6-4-5-7-9/h9H,3-7H2,1-2H3,(H,12,13)","pKaH1",4.47,,"No details","E","Uncertain","J1",,,"pyrazole, 3-cyclopentyl-5-ethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5639","c1cc(C2CC2)n[nH]1","InChI=1S/C6H8N2/c1-2-5(1)6-3-4-7-8-6/h3-5H,1-2H2,(H,7,8)","pKaH1",3.1,20,"No details","E3bg","Approximate","E16",,,"pyrazole, 3(5)-cyclopropyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5639","c1cc(C2CC2)n[nH]1","InChI=1S/C6H8N2/c1-2-5(1)6-3-4-7-8-6/h3-5H,1-2H2,(H,7,8)","pKaH1",3.3,,"No details","E","Uncertain","J1",,,"pyrazole, 3(5)-cyclopropyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5640","CCc1[nH]nc(C2CC2)c1C","InChI=1S/C9H14N2/c1-3-8-6(2)9(11-10-8)7-4-5-7/h7H,3-5H2,1-2H3,(H,10,11)","pKaH1",4.3,20,"No details","E3bg","Approximate","E16",,,"pyrazole, 3(5)-cyclopropyl-5(3)-ethyl-4-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5640","CCc1[nH]nc(C2CC2)c1C","InChI=1S/C9H14N2/c1-3-8-6(2)9(11-10-8)7-4-5-7/h7H,3-5H2,1-2H3,(H,10,11)","pKaH1",4.3,,"No details","E","Uncertain","J1",,,"pyrazole, 3(5)-cyclopropyl-5(3)-ethyl-4-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5641","Brc1c[nH]nc1Br","InChI=1S/C3H2Br2N2/c4-2-1-6-7-3(2)5/h1H,(H,6,7)","pKaH1",-1.83,20,"In aq. H2SO4 solutions","O6","Uncertain","E16",,,"pyrazole, 3(5),4-dibromo-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5642","Cc1c(Br)c(Br)nn1C","InChI=1S/C5H6Br2N2/c1-3-4(6)5(7)8-9(3)2/h1-2H3","pKaH1",-1.52,20,"In aq. H2SO4 solutions","O6","Uncertain","E16",,,"pyrazole, 3,4-dibromo-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5643","Cc1nn(C)c(Br)c1Br","InChI=1S/C5H6Br2N2/c1-3-4(6)5(7)9(2)8-3/h1-2H3","pKaH1",-0.6,20,"In aq. H2SO4 solutions","O6","Uncertain","E16",,,"pyrazole, 4,5-dibromo-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5644","Cc1[nH]nc(Br)c1Br","InChI=1S/C4H4Br2N2/c1-2-3(5)4(6)8-7-2/h1H3,(H,7,8)","pKaH1",-0.96,20,"In aq. H2SO4 solutions","O6","Uncertain","E16",,,"pyrazole, 3(5),4-dibromo-5(3)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5645","CCc1n[nH]c(CC)c1C","InChI=1S/C8H14N2/c1-4-7-6(3)8(5-2)10-9-7/h4-5H2,1-3H3,(H,9,10)","pKaH1",4.51,20,"No details","E3bg","Approximate","E16",,,"pyrazole, 3,5-diethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5645","CCc1n[nH]c(CC)c1C","InChI=1S/C8H14N2/c1-4-7-6(3)8(5-2)10-9-7/h4-5H2,1-3H3,(H,9,10)","pKaH1",4.51,,"No details","E","Uncertain","J1",,,"pyrazole, 3,5-diethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5646","C1=NNCC1","InChI=1S/C3H6N2/c1-2-4-5-3-1/h2,5H,1,3H2","pKaH1",4.62,20,,"E3bg","Approximate","E17",,,"pyrazole, 4,5-dihydro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5647","CC1=NN(C)CC1","InChI=1S/C5H10N2/c1-5-3-4-7(2)6-5/h3-4H2,1-2H3","pKaH1",4.85,20,,"E3bg","Approximate","E17",,,"pyrazole, 4,5-dihydro-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5648","CC1CC=NN1C","InChI=1S/C5H10N2/c1-5-3-4-6-7(5)2/h4-5H,3H2,1-2H3","pKaH1",3.56,20,,"E3bg","Approximate","E17",,,"pyrazole, 4,5-dihydro-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5649","Cc1cc(=O)[nH]n1C","InChI=1S/C5H8N2O/c1-4-3-5(8)6-7(4)2/h3H,1-2H3,(H,6,8)","pKaH1",2.6,,"No details",,"Uncertain","K10",,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5649","Cc1cc(=O)[nH]n1C","InChI=1S/C5H8N2O/c1-4-3-5(8)6-7(4)2/h3H,1-2H3,(H,6,8)","pKa1",8.91,,"No details",,"Uncertain","K10",,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5650","Cc1cc(=O)n(C)[nH]1","InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3,6H,1-2H3","pKaH1",2.35,,"No details",,"Uncertain","K10",,,"pyrazole, 2,5-dihydro-1,3-dimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5650","Cc1cc(=O)n(C)[nH]1","InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3,6H,1-2H3","pKa1",7.94,,"No details",,"Uncertain","K10",,,"pyrazole, 2,5-dihydro-1,3-dimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5651","Cc1cc(=O)n(-c2ccccc2)n1C","InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3","pKaH1",1.38,25,,"O6","Approximate","P21",,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5651","Cc1cc(=O)n(-c2ccccc2)n1C","InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3","pKaH1",1.4,,"No details",,"Uncertain","K10",,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5651","Cc1cc(=O)n(-c2ccccc2)n1C","InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3","pKaH1",2.85,,"No details",,,"G27",,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5651","Cc1cc(=O)n(-c2ccccc2)n1C","InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3","pKb",11.3,,"No details","E",,"E25",,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp5652","Cc1cc(=O)n(C)n1-c1ccccc1","InChI=1S/C11H12N2O/c1-9-8-11(14)12(2)13(9)10-6-4-3-5-7-10/h3-8H,1-2H3","pKaH1",1.66,,"No details",,"Uncertain","K11",,,"pyrazole, 2,3-dihydro-2,5-dimethyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5652","Cc1cc(=O)n(C)n1-c1ccccc1","InChI=1S/C11H12N2O/c1-9-8-11(14)12(2)13(9)10-6-4-3-5-7-10/h3-8H,1-2H3","pKaH1",2.49,,"No details",,,"G27",,,"pyrazole, 2,3-dihydro-2,5-dimethyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5653","Cc1[nH]n(-c2ccccc2)c(=O)c1C","InChI=1S/C11H12N2O/c1-8-9(2)12-13(11(8)14)10-6-4-3-5-7-10/h3-7,12H,1-2H3","pKaH1",1.39,,"No details",,"Uncertain","K10",,,"pyrazole, 2,5-dihydro-3,4-dimethyl-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5653","Cc1[nH]n(-c2ccccc2)c(=O)c1C","InChI=1S/C11H12N2O/c1-8-9(2)12-13(11(8)14)10-6-4-3-5-7-10/h3-7,12H,1-2H3","pKa1",7.38,,"No details",,"Uncertain","K10",,,"pyrazole, 2,5-dihydro-3,4-dimethyl-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5654","CC1=NN(C)C(c2ccccc2)C1","InChI=1S/C11H14N2/c1-9-8-11(13(2)12-9)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3","pKaH1",3.5,20,,"E3bg","Approximate","E17",,,"pyrazole, 4,5-dihydro-1,3-dimethyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5655","CC1=CC([SeH])N(c2ccccc2)N1C","InChI=1S/C11H14N2Se/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8,11,14H,1-2H3","pKaH1",2.64,,,,,"G27",,,"pyrazole, 2,3-dihydro-1,5-dimethyl-2-phenyl-3-seleno-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5656","CC1=CC([SeH])N(C)N1c1ccccc1","InChI=1S/C11H14N2Se/c1-9-8-11(14)12(2)13(9)10-6-4-3-5-7-10/h3-8,11,14H,1-2H3","pKaH1",2.42,,,,,"G27",,,"pyrazole, 2,3-dihydro-2,5-dimethyl-1-phenyl-3-seleno-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5657","Cc1cc(=S)n(-c2ccccc2)n1C","InChI=1S/C11H12N2S/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3","pKaH1",2.49,,,,,"G27",,,"pyrazole, 2,3-dihydro-1,5-dimethyl-2-phenyl-3-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5658","Cc1cc(=S)n(C)n1-c1ccccc1","InChI=1S/C11H12N2S/c1-9-8-11(14)12(2)13(9)10-6-4-3-5-7-10/h3-8H,1-2H3","pKaH1",2.29,,,,,"G27",,,"pyrazole, 2,3-dihydro-2,5-dimethyl-1-phenyl-3-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5659","Cc1cc(=N)n(-c2ccccc2)n1C","InChI=1S/C11H13N3/c1-9-8-11(12)14(13(9)2)10-6-4-3-5-7-10/h3-8,12H,1-2H3","pKaH1",10.4,,,,,"G27",,,"pyrazole, 2,3-dihydro-3-imino-1,5-dimethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5660","Cc1cc(=N)n(C)n1-c1ccccc1","InChI=1S/C11H13N3/c1-9-8-11(12)13(2)14(9)10-6-4-3-5-7-10/h3-8,12H,1-2H3","pKaH1",10.6,,,,,"G27",,,"pyrazole, 2,3-dihydro-3-imino-2,5-dimethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5661","Cc1c(I)c(=O)n(-c2ccccc2)n1C","InChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3","pKaH1",-0.34,25,"Ho scale, aq. Hcl solutions","O6","Uncertain","P21",,,"pyrazole, 2,3-dihydro-4-iodo-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"Hcl" +"perrin_supp5661","Cc1c(I)c(=O)n(-c2ccccc2)n1C","InChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3","pKaH1",-0.36,25,"HA scale","O6","Uncertain","P21",,,"pyrazole, 2,3-dihydro-4-iodo-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp5662","Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C","InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3","pKaH1",1.17,25,,"O6","Approximate","P21",,,"pyrazole, 2,3-dihydro-4-isopropyl-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5663","CC1=NNCC1","InChI=1S/C4H8N2/c1-4-2-3-5-6-4/h5H,2-3H2,1H3","pKaH1",5.55,20,"delta pK/delta t=-0.0114 from t=5 to 50 dec. C","E3bg","Approximate","G20",,,"pyrazole, 4,5-dihydro-3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5663","CC1=NNCC1","InChI=1S/C4H8N2/c1-4-2-3-5-6-4/h5H,2-3H2,1H3","pKaH1",5.6,20,"delta pK/delta t=-0.0114 from t=5 to 50 dec. C","E3bg","Approximate","E17",,,"pyrazole, 4,5-dihydro-3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5664","CC1C=NNC1","InChI=1S/C4H8N2/c1-4-2-5-6-3-4/h2,4,6H,3H2,1H3","pKaH1",4.58,20,,"E3bg","Approximate","E17",,,"pyrazole, 4,5-dihydro-4-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5665","CC1CC=NN1","InChI=1S/C4H8N2/c1-4-2-3-5-6-4/h3-4,6H,2H2,1H3","pKaH1",4.3,20,,"E3bg","Approximate","E17",,,"pyrazole, 4,5-dihydro-5-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5666","CC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1","InChI=1S/C10H10N4O4/c1-7-4-5-12(11-7)9-3-2-8(13(15)16)6-10(9)14(17)18/h2-3,6H,4-5H2,1H3","pKaH1",-2.82,20,"In aq. H2SO4 solutions","O6","Uncertain","G20",,,"pyrazole, 4,5-dihydro-3-methyl-1-(2,4-dinitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5667","CC1CC=NN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C10H10N4O4/c1-7-4-5-11-12(7)9-3-2-8(13(15)16)6-10(9)14(17)18/h2-3,5-7H,4H2,1H3","pKaH1",-3.96,20,"In aq. H2SO4 solutions","O6","Uncertain","G20",,,"pyrazole, 4,5-dihydro-5-methyl-1-(2,4-dinitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5668","CC1=NN(c2ccc([N+](=O)[O-])cc2)CC1","InChI=1S/C10H11N3O2/c1-8-6-7-12(11-8)9-2-4-10(5-3-9)13(14)15/h2-5H,6-7H2,1H3","pKaH1",-2.07,20,"In aq. H2SO4 solutions","O6","Uncertain","G20",,,"pyrazole, 4,5-dihydro-3-methyl-1-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5669","CC1C=NN(c2ccc([N+](=O)[O-])cc2)C1","InChI=1S/C10H11N3O2/c1-8-6-11-12(7-8)9-2-4-10(5-3-9)13(14)15/h2-6,8H,7H2,1H3","pKaH1",-3.3,20,"In aq. H2SO4 solutions","O6","Uncertain","G20",,,"pyrazole, 4,5-dihydro-4-methyl-1-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5670","CC1CC=NN1c1ccc([N+](=O)[O-])cc1","InChI=1S/C10H11N3O2/c1-8-6-7-11-12(8)9-2-4-10(5-3-9)13(14)15/h2-5,7-8H,6H2,1H3","pKaH1",-2.91,20,"In aq. H2SO4 solutions","O6","Uncertain","G20",,,"pyrazole, 4,5-dihydro-5-methyl-1-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5671","Cn1ccc(=O)n1-c1ccccc1","InChI=1S/C10H10N2O/c1-11-8-7-10(13)12(11)9-5-3-2-4-6-9/h2-8H,1H3","pKaH1",2.42,,,,,"G27",,,"pyrazole, 2,3-dihydro-1-methyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5672","Cn1c(=O)ccn1-c1ccccc1","InChI=1S/C10H10N2O/c1-11-10(13)7-8-12(11)9-5-3-2-4-6-9/h2-8H,1H3","pKaH1",2.4,,,,,"G27",,,"pyrazole, 2,3-dihydro-2-methyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5673","Cc1cc(=O)[nH]n1-c1ccccc1","InChI=1S/C10H10N2O/c1-8-7-10(13)11-12(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,13)","pKaH1",1.79,,"No details",,"Uncertain","K11",,,"pyrazole, 2,3-dihydro-5-methyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5673","Cc1cc(=O)[nH]n1-c1ccccc1","InChI=1S/C10H10N2O/c1-8-7-10(13)11-12(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,13)","pKa1",8.23,,"No details",,"Uncertain","K11",,,"pyrazole, 2,3-dihydro-5-methyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5674","Cc1cc(=O)n(-c2ccccc2)[nH]1","InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3","pKaH1",1.42,,"No details",,"Uncertain","K10",,,"pyrazole, 2,5-dihydro-3-methyl-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5674","Cc1cc(=O)n(-c2ccccc2)[nH]1","InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3","pKa1",7.17,,"No details",,"Uncertain","K10",,,"pyrazole, 2,5-dihydro-3-methyl-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5675","CC1=NNC2(CCCC2)C1","InChI=1S/C8H14N2/c1-7-6-8(10-9-7)4-2-3-5-8/h10H,2-6H2,1H3","pKaH1",5.17,20,,"E3bg","Approximate","E17",,,"pyrazole, 4,5-dihydro-3-methyl-5,5-pentamethylene-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5676","CC1=NNCC1c1ccccc1","InChI=1S/C10H12N2/c1-8-10(7-11-12-8)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3","pKaH1",4.62,20,,"E3bg","Approximate","E17",,,"pyrazole, 4,5-dihydro-3-methyl-4-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5677","CC1=NNC(c2ccccc2)C1","InChI=1S/C10H12N2/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3","pKaH1",4.26,20,,"E3bg","Approximate","E17",,,"pyrazole, 4,5-dihydro-3-methyl-5-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5678","CC1CC(c2ccccc2)=NN1","InChI=1S/C10H12N2/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3","pKaH1",4.17,20,,"E3bg","Approximate","E17",,,"pyrazole, 4,5-dihydro-5-methyl-3-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5679","CC1=NN(c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1","InChI=1S/C10H9N5O6/c1-6-2-3-12(11-6)10-8(14(18)19)4-7(13(16)17)5-9(10)15(20)21/h4-5H,2-3H2,1H3","pKaH1",-3.93,20,"In aq. H2SO4 solutions","O6","Uncertain","G20",,,"pyrazole, 4,5-dihydro-3-methyl-1-(2,4,6-trinitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5680","C1=NNC2(C1)CCCC2","InChI=1S/C7H12N2/c1-2-4-7(3-1)5-6-8-9-7/h6,9H,1-5H2","pKaH1",4.16,20,,"E3bg","Approximate","E17",,,"pyrazole, 4,5-dihydro-5,5-pentamethylene-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5681","CC1=NN(C)C(C)(C)C1","InChI=1S/C7H14N2/c1-6-5-7(2,3)9(4)8-6/h5H2,1-4H3","pKaH1",4.68,20,,"E3bg","Approximate","E17",,,"pyrazole, 4,5-dihydro-1,3,5,5-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5682","C1=NNC2(C1)CCC2","InChI=1S/C6H10N2/c1-2-6(3-1)4-5-7-8-6/h5,8H,1-4H2","pKaH1",4.2,20,,"E3bg","Approximate","E17",,,"pyrazole, 4,5-dihydro-5,5-tetramethylene-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5683","CC1=NN(C)C(=O)C1(C)C","InChI=1S/C7H12N2O/c1-5-7(2,3)6(10)9(4)8-5/h1-4H3","pKaH1",-3.79,,"No details",,"Uncertain","K10",,,"pyrazole, 4,5-dihydro-1,3,4,4,tetramethyl-5-oxo-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5684","CC1=NNC(C)(C)C1","InChI=1S/C6H12N2/c1-5-4-6(2,3)8-7-5/h8H,4H2,1-3H3","pKaH1",5.19,20,,"E3bg","Approximate","E17",,,"pyrazole, 4,5-dihydro-3,5,5-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5685","Cc1cc(=O)n(C)n1C","InChI=1S/C6H10N2O/c1-5-4-6(9)8(3)7(5)2/h4H,1-3H3","pKaH1",2.22,,"No details",,"Uncertain","K11",,,"pyrazole, 2,3-dihydro-1,2,5-trimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5686","Cc1cc(=O)n(C)n1C","InChI=1S/C6H10N2O/c1-5-4-6(9)8(3)7(5)2/h4H,1-3H3","pKaH1",2.22,,"No details",,"Uncertain","K10",,,"pyrazole, 2,5-dihydro-1,2,3-trimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5687","Cc1c(C)n(C)n(-c2ccccc2)c1=O","InChI=1S/C12H14N2O/c1-9-10(2)13(3)14(12(9)15)11-7-5-4-6-8-11/h4-8H,1-3H3","pKaH1",1.24,25,"No details","O6","Approximate","P21",,,"pyrazole, 2,3-dihydro-1,4,5-trimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5687","Cc1c(C)n(C)n(-c2ccccc2)c1=O","InChI=1S/C12H14N2O/c1-9-10(2)13(3)14(12(9)15)11-7-5-4-6-8-11/h4-8H,1-3H3","pKaH1",1.24,,"No details",,"Uncertain","K10",,,"pyrazole, 2,3-dihydro-1,4,5-trimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5688","CC1=NN(c2ccccc2)C(=O)C1(C)C","InChI=1S/C12H14N2O/c1-9-12(2,3)11(15)14(13-9)10-7-5-4-6-8-10/h4-8H,1-3H3","pKaH1",-4.02,,"No details",,"Uncertain","K10",,,"pyrazole, 4,5-dihydro-3,4,4-trimethyl-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5689","Cc1ccn(C)n1","InChI=1S/C5H8N2/c1-5-3-4-7(2)6-5/h3-4H,1-2H3","pKaH1",2.82,20,,"E3bg","Approximate","E16",,,"pyrazole, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5690","Cc1cnn(C)c1","InChI=1S/C5H8N2/c1-5-3-6-7(2)4-5/h3-4H,1-2H3","pKaH1",2.48,20,,"E3bg","Approximate","E16",,,"pyrazole, 1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5691","Cc1ccnn1C","InChI=1S/C5H8N2/c1-5-3-4-6-7(5)2/h3-4H,1-2H3","pKaH1",2.89,20,,"E3bg","Approximate","E16",,,"pyrazole, 1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5692","Cc1c[nH]nc1C","InChI=1S/C5H8N2/c1-4-3-6-7-5(4)2/h3H,1-2H3,(H,6,7)","pKaH1",3.91,20,,"E3bg","Approximate","E16",,,"pyrazole, 3(5),4-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5693","Cc1cc(C)[nH]n1","InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)","pKaH1",4.12,20,,"E3bg","Approximate","E16",,,"pyrazole, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5694","Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C","InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3","pKaH1",5.036,15,"C=0.01M, I=0.02 (HCl, KCl)","E3ag","Approximate","K31","Thermodynamic quantities are derived from the results",,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5694","Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C","InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3","pKaH1",4.987,20,"C=0.01M, I=0.02 (HCl, KCl)","E3ag","Approximate","K31","Thermodynamic quantities are derived from the results",,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5694","Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C","InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3","pKaH1",4.944,25,"C=0.01M, I=0.02 (HCl, KCl)","E3ag","Approximate","K31","Thermodynamic quantities are derived from the results",,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5694","Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C","InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3","pKaH1",4.892,30,"C=0.01M, I=0.02 (HCl, KCl)","E3ag","Approximate","K31","Thermodynamic quantities are derived from the results",,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5694","Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C","InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3","pKaH1",4.851,35,"C=0.01M, I=0.02 (HCl, KCl)","E3ag","Approximate","K31","Thermodynamic quantities are derived from the results",,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5694","Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C","InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3","pKaH1",4.81,40,"C=0.01M, I=0.02 (HCl, KCl)","E3ag","Approximate","K31","Thermodynamic quantities are derived from the results",,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5694","Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C","InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3","pKaH1",4.768,45,"C=0.01M, I=0.02 (HCl, KCl)","E3ag","Approximate","K31","Thermodynamic quantities are derived from the results",,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5694","Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C","InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3","pKaH1",4.723,50,"C=0.01M, I=0.02 (HCl, KCl)","E3ag","Approximate","K31","Thermodynamic quantities are derived from the results",,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5694","Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C","InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3","pKaH1",4.87,25,"C=0.01M, I=0.02 (HCl, KCl)","O5","Uncertain","P21",,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5694","Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C","InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3","pKaH2",-2.22,25,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","P21",,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5694","Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C","InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3","pKaH2",-1.85,25,"HA scale","O6","Uncertain","P21",,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5694","Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C","InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3","pKb",9.003,,"HA scale","C",,"A54",,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp5695","Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1C","InChI=1S/C11H10N4O4/c1-7-6-13(12-8(7)2)10-4-3-9(14(16)17)5-11(10)15(18)19/h3-6H,1-2H3","pKaH1",-0.1,20,"In aq. solutions","O6","Uncertain","E16",,,"pyrazole, 3,4-dimethyl-1-(2,4-dinitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5696","Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1","InChI=1S/C11H10N4O4/c1-7-5-8(2)13(12-7)10-4-3-9(14(16)17)6-11(10)15(18)19/h3-6H,1-2H3","pKaH1",0.55,20,,"O6","Approximate","E16",,,"pyrazole, 3,5-dimethyl-1-(2,4-dinitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5697","Cc1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C","InChI=1S/C11H10N4O4/c1-7-6-12-13(8(7)2)10-4-3-9(14(16)17)5-11(10)15(18)19/h3-6H,1-2H3","pKaH1",0.2,20,,"O6","Uncertain","E16",,,"pyrazole, 4,5-dimethyl-1-(2,4-dinitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5698","Cc1n[nH]c(C)c1[N+](=O)[O-]","InChI=1S/C5H7N3O2/c1-3-5(8(9)10)4(2)7-6-3/h1-2H3,(H,6,7)","pKaH1",-0.46,20,"In aq. H2SO4 solutions","O6","Uncertain","E16",,,"pyrazole, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5699","Cc1cn(-c2ccc([N+](=O)[O-])cc2)nc1C","InChI=1S/C11H11N3O2/c1-8-7-13(12-9(8)2)10-3-5-11(6-4-10)14(15)16/h3-7H,1-2H3","pKaH1",0.51,20,,"O6","Approximate","E16",,,"pyrazole, 3,4-dimethyl-1-(p-nitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5700","Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2)n1","InChI=1S/C11H11N3O2/c1-8-7-9(2)13(12-8)10-3-5-11(6-4-10)14(15)16/h3-7H,1-2H3","pKaH1",1.5,20,,"O6","Approximate","E16",,,"pyrazole, 3,5-dimethyl-1-(p-nitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5701","Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C","InChI=1S/C11H11N3O2/c1-8-7-12-13(9(8)2)10-3-5-11(6-4-10)14(15)16/h3-7H,1-2H3","pKaH1",1.08,20,,"O6","Approximate","E16",,,"pyrazole, 4,5-dimethyl-1-(p-nitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5702","Cc1n[nH]c(-c2ccccc2)c1C","InChI=1S/C11H12N2/c1-8-9(2)12-13-11(8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,12,13)","pKaH1",3.47,20,,"E3bg","Approximate","E16",,,"pyrazole, 3(5),4-dimethyl-5(3)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5703","Cc1nn(C)c(C)c1N(C)C","InChI=1S/C8H15N3/c1-6-8(10(3)4)7(2)11(5)9-6/h1-5H3","pKaH1",4.68,20,"Insufficient details","E","Uncertain","K44",,,"pyrazole, 4-dimethylamino-1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5703","Cc1nn(C)c(C)c1N(C)C","InChI=1S/C8H15N3/c1-6-8(10(3)4)7(2)11(5)9-6/h1-5H3","pKaH2",2.3,20,"Insufficient details","E","Uncertain","K44",,,"pyrazole, 4-dimethylamino-1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5704","O=[N+]([O-])c1ccc(-n2cccn2)c([N+](=O)[O-])c1","InChI=1S/C9H6N4O4/c14-12(15)7-2-3-8(9(6-7)13(16)17)11-5-1-4-10-11/h1-6H","pKaH1",-1.4,20,"In aq. H2SO4 solutions","O6","Uncertain","E16",,,"pyrazole, 1-(2,4-dinitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5705","CCOc1cc(C)n(C)n1","InChI=1S/C7H12N2O/c1-4-10-7-5-6(2)9(3)8-7/h5H,4H2,1-3H3","pKaH1",2.05,,"No details",,"Uncertain","K11",,,"pyrazole, 3-ethoxy-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5706","CCOc1cc(C)nn1C","InChI=1S/C7H12N2O/c1-4-10-7-5-6(2)8-9(7)3/h5H,4H2,1-3H3","pKaH1",3.51,,"No details",,"Uncertain","K10",,,"pyrazole, 5-ethoxy-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5707","CCOc1c(C)c(C)nn1-c1ccccc1","InChI=1S/C13H16N2O/c1-4-16-13-10(2)11(3)14-15(13)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3","pKaH1",2.55,,"No details",,"Uncertain","K10",,,"pyrazole, 5-ethoxy-3,4-dimethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5708","CCOc1cc(C)nn1-c1ccccc1","InChI=1S/C12H14N2O/c1-3-15-12-9-10(2)13-14(12)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3","pKaH1",2.34,,"No details",,"Uncertain","K10",,,"pyrazole, 5-ethoxy-3-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5709","CCn1cccn1","InChI=1S/C5H8N2/c1-2-7-5-3-4-6-7/h3-5H,2H2,1H3","pKaH1",2,20,,"O6, E3bg","Approximate","E16",,,"pyrazole, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5710","CCc1cc[nH]n1","InChI=1S/C5H8N2/c1-2-5-3-4-6-7-5/h3-4H,2H2,1H3,(H,6,7)","pKaH1",3.3,20,,"E3bg","Approximate","E16",,,"pyrazole, 3(5)-ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5711","CCC1=NNCC1","InChI=1S/C5H10N2/c1-2-5-3-4-6-7-5/h6H,2-4H2,1H3","pKaH1",5.47,20,,"E3bg","Approximate","E17",,,"pyrazole, 3-ethyl-4,5-dihydro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5712","CCC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1","InChI=1S/C11H12N4O4/c1-2-8-5-6-13(12-8)10-4-3-9(14(16)17)7-11(10)15(18)19/h3-4,7H,2,5-6H2,1H3","pKaH1",-2.91,20,"In aq. H2SO4 solutions","O6","Uncertain","G20",,,"pyrazole, 3-ethyl-4,5-dihydro-1-(2,4-dinitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5713","CCc1n[nH]c(C)c1C","InChI=1S/C7H12N2/c1-4-7-5(2)6(3)8-9-7/h4H2,1-3H3,(H,8,9)","pKaH1",4.6,20,"No details","E3bg","Approximate","E16",,,"pyrazole, 3(5)-ethyl-4,5(3)-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5713","CCc1n[nH]c(C)c1C","InChI=1S/C7H12N2/c1-4-7-5(2)6(3)8-9-7/h4H2,1-3H3,(H,8,9)","pKaH1",4.6,,"No details","E","Uncertain","J1",,,"pyrazole, 3(5)-ethyl-4,5(3)-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5714","CCn1nc(C)c(N(C)C)c1C","InChI=1S/C9H17N3/c1-6-12-8(3)9(11(4)5)7(2)10-12/h6H2,1-5H3","pKaH1",4.63,20,"Insufficient details","E","Uncertain","K44",,,"pyrazole, 1-ethyl-4-dimethylamino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5714","CCn1nc(C)c(N(C)C)c1C","InChI=1S/C9H17N3/c1-6-12-8(3)9(11(4)5)7(2)10-12/h6H2,1-5H3","pKaH2",2.2,20,"Insufficient details","E","Uncertain","K44",,,"pyrazole, 1-ethyl-4-dimethylamino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5715","CCc1ccn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1","InChI=1S/C11H10N4O4/c1-2-8-5-6-13(12-8)10-4-3-9(14(16)17)7-11(10)15(18)19/h3-7H,2H2,1H3","pKaH1",-0.42,20,"In aq. H2SO4 solutions","O6","Uncertain","E16",,,"pyrazole, 3-ethyl-1-(2,4-dinitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5716","Oc1ccn(-c2ccccc2)n1","InChI=1S/C9H8N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-7H,(H,10,12)","pKaH1",0.46,,,"O",,"C6a",,,"pyrazole, 3-hydroxy-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5716","Oc1ccn(-c2ccccc2)n1","InChI=1S/C9H8N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-7H,(H,10,12)","pKa1",7.72,,,"O",,"C6a",,,"pyrazole, 3-hydroxy-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5717","Ic1cn[nH]c1","InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)","pKaH1",0.82,20,,"O6","Approximate","E16",,,"pyrazole, 4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5718","Cc1n[nH]c(C)c1I","InChI=1S/C5H7IN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)","pKaH1",2.36,20,,"O6, E3bg","Approximate","E16",,,"pyrazole, 4-iodo-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5719","Cc1n[nH]cc1I","InChI=1S/C4H5IN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)","pKaH1",1.59,20,,"O6","Approximate","E16",,,"pyrazole, 4-iodo-3(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5720","COc1cc(C)n(-c2ccccc2)n1","InChI=1S/C11H12N2O/c1-9-8-11(14-2)12-13(9)10-6-4-3-5-7-10/h3-8H,1-2H3","pKaH1",1.17,,"No details",,"Uncertain","K11",,,"pyrazole, 3-methoxy-5-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5721","Cn1cccn1","InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3","pKaH1",2.09,20,,"E3bg","Approximate","E16",,,"pyrazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5722","Cc1cc[nH]n1","InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)","pKaH1",3.32,20,,"E3bg","Approximate","E16",,,"pyrazole, 3(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5723","Cc1cn[nH]c1","InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)","pKaH1",3.09,20,,"E3bg","Approximate","E16",,,"pyrazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5724","Cc1n[nH]cc1[N+](=O)[O-]","InChI=1S/C4H5N3O2/c1-3-4(7(8)9)2-5-6-3/h2H,1H3,(H,5,6)","pKaH1",-1.25,20,"In aq. H2SO4 solutions","O6","Uncertain","E16",,,"pyrazole, 3(5)-methyl-4-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5725","Cc1ccn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1","InChI=1S/C10H8N4O4/c1-7-4-5-12(11-7)9-3-2-8(13(15)16)6-10(9)14(17)18/h2-6H,1H3","pKaH1",-0.28,20,"In aq. H2SO4 solutions","O6","Uncertain","E16",,,"pyrazole, 3-methyl-1-(2,4-dinitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5726","Cc1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1","InChI=1S/C10H8N4O4/c1-7-5-11-12(6-7)9-3-2-8(13(15)16)4-10(9)14(17)18/h2-6H,1H3","pKaH1",-0.9,20,"In aq. H2SO4 solutions","O6","Uncertain","E16",,,"pyrazole, 4-methyl-1-(2,4-dinitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5727","Cc1ccnn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C10H8N4O4/c1-7-4-5-11-12(7)9-3-2-8(13(15)16)6-10(9)14(17)18/h2-6H,1H3","pKaH1",-0.13,20,"In aq. H2SO4 solutions","O6","Uncertain","E16",,,"pyrazole, 5-methyl-1-(2,4-dinitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5728","Cc1ccn(-c2ccc([N+](=O)[O-])cc2)n1","InChI=1S/C10H9N3O2/c1-8-6-7-12(11-8)9-2-4-10(5-3-9)13(14)15/h2-7H,1H3","pKaH1",0.14,20,,"O6","Approximate","E16",,,"pyrazole, 3-methyl-1-(p-nitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5729","Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1","InChI=1S/C10H9N3O2/c1-8-6-11-12(7-8)9-2-4-10(5-3-9)13(14)15/h2-7H,1H3","pKaH1",-0.16,20,"In aq. H2SO4 solutions","O6","Uncertain","E16",,,"pyrazole, 4-methyl-1-(p-nitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5730","Cc1ccnn1-c1ccc([N+](=O)[O-])cc1","InChI=1S/C10H9N3O2/c1-8-6-7-11-12(8)9-2-4-10(5-3-9)13(14)15/h2-7H,1H3","pKaH1",0.62,20,,"O6","Approximate","E16",,,"pyrazole, 5-methyl-1-(p-nitro)pheny-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5731","Cc1cc(-c2ccccc2)[nH]n1","InChI=1S/C10H10N2/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)","pKaH1",2.92,20,,"E3bg","Approximate","E16",,,"pyrazole, 3(5)-methyl-5(3)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5732","Cc1c[nH]nc1-c1ccccc1","InChI=1S/C10H10N2/c1-8-7-11-12-10(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)","pKaH1",2.68,20,,"E3bg","Approximate","E16",,,"pyrazole, 4-methyl-3(5)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5733","O=[N+]([O-])c1cn[nH]c1","InChI=1S/C3H3N3O2/c7-6(8)3-1-4-5-2-3/h1-2H,(H,4,5)","pKaH1",-1.96,20,"In aq. H2SO4 solutions","O6","Uncertain","E16",,,"pyrazole, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5734","O=[N+]([O-])c1ccc(-n2cccn2)cc1","InChI=1S/C9H7N3O2/c13-12(14)9-4-2-8(3-5-9)11-7-1-6-10-11/h1-7H","pKaH1",-0.65,20,"In aq. H2SO4 solutions","O6","Uncertain","E16",,,"pyrazole, 1-(p-nitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5735","c1ccc(-n2cccn2)cc1","InChI=1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H","pKaH1",0.44,20,,"O6","Approximate","E16",,,"pyrazole, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5736","c1ccc(-c2cc[nH]n2)cc1","InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H,(H,10,11)","pKaH1",2.13,20,,"E3bg","Uncertain","E16",,,"pyrazole, 3(5)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5737","CC1CN(C)NC1=O","InChI=1S/C5H10N2O/c1-4-3-7(2)6-5(4)8/h4H,3H2,1-2H3,(H,6,8)","pKaH1",3.02,25,"C=0.01M","E3bg","Uncertain","Z1a",,,"pyrazole, tetrahydro-1,4-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room", +"perrin_supp5738","CC1CC(=O)NN1C","InChI=1S/C5H10N2O/c1-4-3-5(8)6-7(4)2/h4H,3H2,1-2H3,(H,6,8)","pKaH1",2.92,25,"C=0.01M","E3bg","Uncertain","Z1a",,,"pyrazole, tetrahydro-1,5-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room", +"perrin_supp5739","CC1(C)CC(=O)NN1c1ccccc1","InChI=1S/C11H14N2O/c1-11(2)8-10(14)12-13(11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,12,14)","pKaH1",0.39,25,"C=10-4M, aq. HCl solution, 1% CH3OH","O6","Uncertain","Z1a",,,"pyrazole, tetrahydro-5,5-dimethyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room","1% CH3OH and HCl" +"perrin_supp5740","CC1CNNC1=O","InChI=1S/C4H8N2O/c1-3-2-5-6-4(3)7/h3,5H,2H2,1H3,(H,6,7)","pKaH1",3.35,25,"C=0.01M","E3bg","Uncertain","Z1a",,,"pyrazole, tetrahydro-4-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room", +"perrin_supp5741","CC1CC(=O)NN1","InChI=1S/C4H8N2O/c1-3-2-4(7)6-5-3/h3,5H,2H2,1H3,(H,6,7)","pKaH1",3.25,25,"C=0.01M","E3bg","Uncertain","Z1a",,,"pyrazole, tetrahydro-5-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room", +"perrin_supp5742","CN1NC(=O)CC1c1ccccc1","InChI=1S/C10H12N2O/c1-12-9(7-10(13)11-12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,13)","pKaH1",1.94,25,"C=0.01M","E3bg","Uncertain","Z1a",,,"pyrazole, tetrahydro-1-methyl-3-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room", +"perrin_supp5742","CN1NC(=O)CC1c1ccccc1","InChI=1S/C10H12N2O/c1-12-9(7-10(13)11-12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,13)","pKaH1",2.05,25,"C=10-4M, aq. HCl solutions, 1% CH3OH","O5","Uncertain","Z1a",,,"pyrazole, tetrahydro-1-methyl-3-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room","1% CH3OH and HCl" +"perrin_supp5743","CC1CN(c2ccccc2)NC1=O","InChI=1S/C10H12N2O/c1-8-7-12(11-10(8)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,13)","pKaH1",-0.5,25,"C=10-4M, aq. HCl solutions, 1% CH3OH","O6","Uncertain","Z1a",,,"pyrazole, tetrahydro-4-methyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room","1% CH3OH and HCl" +"perrin_supp5744","CC1CNN(c2ccccc2)C1=O","InChI=1S/C10H12N2O/c1-8-7-11-12(10(8)13)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3","pKaH1",1.51,25,"C=10-4M, aq. HCl solutions, 1% CH3OH","O6","Uncertain","Z1a",,,"pyrazole, tetrahydro-4-methyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room","1% CH3OH and HCl" +"perrin_supp5745","CC1CC(=O)NN1c1ccccc1","InChI=1S/C10H12N2O/c1-8-7-10(13)11-12(8)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,13)","pKaH1",-0.2,25,"C=10-4M, aq. HCl solutions, 1% CH3OH","O6","Uncertain","Z1a",,,"pyrazole, tetrahydro-5-methyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room","1% CH3OH and HCl" +"perrin_supp5746","CC1CC(=O)N(c2ccccc2)N1","InChI=1S/C10H12N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3","pKaH1",1.45,25,"C=10-4M, aq. HCl solutions, 1% CH3OH","O6","Uncertain","Z1a",,,"pyrazole, tetrahydro-5-methyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room","1% CH3OH and HCl" +"perrin_supp5747","O=C1CCNN1","InChI=1S/C3H6N2O/c6-3-1-2-4-5-3/h4H,1-2H2,(H,5,6)","pKaH1",3.36,25,"C=0.01M","E3bg","Uncertain","Z1a",,,"pyrazole, tetrahydro-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room", +"perrin_supp5748","O=C1CC(c2ccccc2)N(c2ccccc2)N1","InChI=1S/C15H14N2O/c18-15-11-14(12-7-3-1-4-8-12)17(16-15)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,16,18)","pKaH1",-0.88,25,"C=10-4M, aq. HCl solutions, 1% CH3OH","O6","Uncertain","Z1a",,,"pyrazole, tetrahydro-3-oxo-1,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room","1% CH3OH and HCl" +"perrin_supp5749","O=C1CCN(c2ccccc2)N1","InChI=1S/C9H10N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)","pKaH1",-0.4,25,"C=10-4M, aq. HCl solutions, 1% CH3OH","O6","Uncertain","Z1a",,,"pyrazole, tetrahydro-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room","1% CH3OH and HCl" +"perrin_supp5749","O=C1CCN(c2ccccc2)N1","InChI=1S/C9H10N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)","pKaH1",-0.3,,"C=10-4M, aq. HCl solutions, 1% CH3OH","O",,"C6a",,,"pyrazole, tetrahydro-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% CH3OH and HCl" +"perrin_supp5749","O=C1CCN(c2ccccc2)N1","InChI=1S/C9H10N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)","pKa1",9.48,,"C=10-4M, aq. HCl solutions, 1% CH3OH","O",,"C6a",,,"pyrazole, tetrahydro-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"1% CH3OH and HCl" +"perrin_supp5750","O=C1CC(c2ccccc2)NN1","InChI=1S/C9H10N2O/c12-9-6-8(10-11-9)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)","pKaH1",2.28,25,"C=0.01M","E3bg","Uncertain","Z1a",,,"pyrazole, tetrahydro-3-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room", +"perrin_supp5750","O=C1CC(c2ccccc2)NN1","InChI=1S/C9H10N2O/c12-9-6-8(10-11-9)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)","pKaH1",2.25,25,"C=10-4M, aq. HCl solutions, 1% CH3OH","O5","Uncertain","Z1a",,,"pyrazole, tetrahydro-3-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","Room","1% CH3OH and HCl" +"perrin_supp5751","Cc1nn(C)c(C)c1C","InChI=1S/C7H12N2/c1-5-6(2)8-9(4)7(5)3/h1-4H3","pKaH1",4.27,20,,"E3bg","Approximate","E16",,,"pyrazole, 1,3,4,5-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5752","Cc1cc(C)n(C)n1","InChI=1S/C6H10N2/c1-5-4-6(2)8(3)7-5/h4H,1-3H3","pKaH1",3.8,20,,"E3bg","Approximate","E16",,,"pyrazole, 1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5753","Cc1n[nH]c(C)c1C","InChI=1S/C6H10N2/c1-4-5(2)7-8-6(4)3/h1-3H3,(H,7,8)","pKaH1",4.63,20,,"E3bg","Approximate","E16",,,"pyrazole, 3,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5754","Cc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1C","InChI=1S/C12H12N4O4/c1-7-8(2)13-14(9(7)3)11-5-4-10(15(17)18)6-12(11)16(19)20/h4-6H,1-3H3","pKaH1",0.7,20,,"O6","Uncertain","E16",,,"pyrazole, 3,4,5-trimethyl-1-(2,4-dinitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5755","Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C","InChI=1S/C12H13N3O2/c1-8-9(2)13-14(10(8)3)11-4-6-12(7-5-11)15(16)17/h4-7H,1-3H3","pKaH1",1.87,20,,"O6","Approximate","E16",,,"pyrazole, 3,4,5-trimethyl-1-(p-nitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5756","O=[N+]([O-])c1cc([N+](=O)[O-])c(-n2cccn2)c([N+](=O)[O-])c1","InChI=1S/C9H5N5O6/c15-12(16)6-4-7(13(17)18)9(8(5-6)14(19)20)11-3-1-2-10-11/h1-5H","pKaH1",-2,20,"In aq. H2SO4 solutions","O6","Uncertain","E16",,,"pyrazole, 1-(2,4,6-trinitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5757","Cc1c(C(O)(c2ccc(N)cc2)c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C","InChI=1S/C26H28N4O2/c1-18-24(25(31)30(29(18)4)23-8-6-5-7-9-23)26(32,19-10-14-21(27)15-11-19)20-12-16-22(17-13-20)28(2)3/h5-17,32H,27H2,1-4H3","pKb+",9.72,18,"insufficient details","O","Uncertain","S36",,,"diphenylantipyrylcarbinol, 4-amino-4'-dimethylamino-","['manual_no_smiles']",1,,"perrin_supp",,"B","18+1", +"perrin_supp5758","Cc1c(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C","InChI=1S/C28H32N4O2/c1-20-26(27(33)32(31(20)6)25-10-8-7-9-11-25)28(34,21-12-16-23(17-13-21)29(2)3)22-14-18-24(19-15-22)30(4)5/h7-19,34H,1-6H3","pKb+",10.35,18,"insufficient details","O","Uncertain","S36",,,"diphenylantipyrylcarbinol, 4,4'-bisdimethylamino-","['manual_no_smiles']",1,,"perrin_supp",,"B","18+1", +"perrin_supp5759","Cc1c(C(O)(c2ccc(N(C)C)cc2)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C","InChI=1S/C26H26BrN3O2/c1-18-24(25(31)30(29(18)4)23-11-6-5-7-12-23)26(32,20-9-8-10-21(27)17-20)19-13-15-22(16-14-19)28(2)3/h5-17,32H,1-4H3","pKb+",6.86,18,"insufficient details","O","Uncertain","S36",,,"diphenylantipyrylcarbinol, 3-bromo-4'-dimethylamino-","['manual_no_smiles']",1,,"perrin_supp",,"B","18+1", +"perrin_supp5760","Cc1c(C(O)(c2ccc(Br)cc2)c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C","InChI=1S/C26H26BrN3O2/c1-18-24(25(31)30(29(18)4)23-8-6-5-7-9-23)26(32,19-10-14-21(27)15-11-19)20-12-16-22(17-13-20)28(2)3/h5-17,32H,1-4H3","pKb+",7.3,18,"insufficient details","O","Uncertain","S36",,,"diphenylantipyrylcarbinol, 4-bromo-4'-dimethylamino-","['manual_no_smiles']",1,,"perrin_supp",,"B","18+1", +"perrin_supp5761","Cc1c(C(O)(c2ccc(N(C)C)cc2)c2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C","InChI=1S/C26H26ClN3O2/c1-18-24(25(31)30(29(18)4)23-11-6-5-7-12-23)26(32,20-9-8-10-21(27)17-20)19-13-15-22(16-14-19)28(2)3/h5-17,32H,1-4H3","pKb+",7.06,18,"insufficient details","O","Uncertain","S36",,,"diphenylantipyrylcarbinol, 3-chloro-4'-dimethylamino-","['manual_no_smiles']",1,,"perrin_supp",,"B","18+1", +"perrin_supp5762","Cc1c(C(O)(c2ccc(Cl)cc2)c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C","InChI=1S/C26H26ClN3O2/c1-18-24(25(31)30(29(18)4)23-8-6-5-7-9-23)26(32,19-10-14-21(27)15-11-19)20-12-16-22(17-13-20)28(2)3/h5-17,32H,1-4H3","pKb+",7.27,18,"insufficient details","O","Uncertain","S36",,,"diphenylantipyrylcarbinol, 4-chloro-4'-dimethylamino-","['manual_no_smiles']",1,,"perrin_supp",,"B","18+1", +"perrin_supp5763","Cc1c(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C","InChI=1S/C26H27N3O2/c1-19-24(25(30)29(28(19)4)23-13-9-6-10-14-23)26(31,20-11-7-5-8-12-20)21-15-17-22(18-16-21)27(2)3/h5-18,31H,1-4H3","pKb+",7.65,18,"insufficient details","O","Uncertain","S36",,,"diphenylantipyrylcarbinol, 4-dimethylamino-","['manual_no_smiles']",1,,"perrin_supp",,"B","18+1", +"perrin_supp5764","COc1cccc(C(O)(c2ccc(N(C)C)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c1","InChI=1S/C27H29N3O3/c1-19-25(26(31)30(29(19)4)23-11-7-6-8-12-23)27(32,21-10-9-13-24(18-21)33-5)20-14-16-22(17-15-20)28(2)3/h6-18,32H,1-5H3","pKb+",7.38,18,"insufficient details","O","Uncertain","S36",,,"diphenylantipyrylcarbinol, 4-dimethylamino-3'-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"B","18+1", +"perrin_supp5765","COc1ccc(C(O)(c2ccc(N(C)C)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1","InChI=1S/C27H29N3O3/c1-19-25(26(31)30(29(19)4)23-9-7-6-8-10-23)27(32,21-13-17-24(33-5)18-14-21)20-11-15-22(16-12-20)28(2)3/h6-18,32H,1-5H3","pKb+",8.56,18,"insufficient details","O","Uncertain","S36",,,"diphenylantipyrylcarbinol, 4-dimethylamino-4'-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"B","18+1", +"perrin_supp5766","Cc1cccc(C(O)(c2ccc(N(C)C)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c1","InChI=1S/C27H29N3O2/c1-19-10-9-11-22(18-19)27(32,21-14-16-23(17-15-21)28(3)4)25-20(2)29(5)30(26(25)31)24-12-7-6-8-13-24/h6-18,32H,1-5H3","pKb+",7.78,18,"insufficient details","O","Uncertain","S36",,,"diphenylantipyrylcarbinol, 4-dimethylamino-3'-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"B","18+1", +"perrin_supp5767","Cc1ccc(C(O)(c2ccc(N(C)C)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1","InChI=1S/C27H29N3O2/c1-19-11-13-21(14-12-19)27(32,22-15-17-23(18-16-22)28(3)4)25-20(2)29(5)30(26(25)31)24-9-7-6-8-10-24/h6-18,32H,1-5H3","pKb+",7.87,18,"insufficient details","O","Uncertain","S36",,,"diphenylantipyrylcarbinol, 4-dimethylamino-4'-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"B","18+1", +"perrin_supp5768","Cc1c(C(O)(c2ccc(N(C)C)cc2)c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C","InChI=1S/C26H26N4O4/c1-18-24(25(31)29(28(18)4)22-10-6-5-7-11-22)26(32,19-13-15-21(16-14-19)27(2)3)20-9-8-12-23(17-20)30(33)34/h5-17,32H,1-4H3","pKb+",6.34,18,"insufficient details","O","Uncertain","S36",,,"diphenylantipyrylcarbinol, 4-dimethylamino-3'-nitro-","['manual_no_smiles']",1,,"perrin_supp",,"B","18+1", +"perrin_supp5769","Cc1c(C(O)(c2ccc(N(C)C)cc2)c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C","InChI=1S/C26H26N4O4/c1-18-24(25(31)29(28(18)4)22-8-6-5-7-9-22)26(32,19-10-14-21(15-11-19)27(2)3)20-12-16-23(17-13-20)30(33)34/h5-17,32H,1-4H3","pKb+",6.11,18,"insufficient details","O","Uncertain","S36",,,"diphenylantipyrylcarbinol, 4-dimethylamino-4'-nitro-","['manual_no_smiles']",1,,"perrin_supp",,"B","18+1", +"perrin_supp5770","c1ccnnc1","InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H","pKaH2",-7.1,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","I9",,,"Pyridazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","20+1","H2SO4" +"perrin_supp5771","Nc1ccc(Cl)nn1","InChI=1S/C4H4ClN3/c5-3-1-2-4(6)8-7-3/h1-2H,(H2,6,8)","pKaH1",3.85,20,,"O5","Uncertain","F19",,,"pyridazine, 3-amino-6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5772","Nc1ccc(S)nn1","InChI=1S/C4H5N3S/c5-3-1-2-4(8)7-6-3/h1-2H,(H2,5,6)(H,7,8)","pKaH1",-0.14,20,,"O6","Uncertain","F19",,,"pyridazine, 3-amino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5772","Nc1ccc(S)nn1","InChI=1S/C4H5N3S/c5-3-1-2-4(8)7-6-3/h1-2H,(H2,5,6)(H,7,8)","pKa1",9.05,20,,"E3bg","Uncertain","F19",,,"pyridazine, 3-amino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5773","CSc1ccc(N)nn1","InChI=1S/C5H7N3S/c1-9-5-3-2-4(6)7-8-5/h2-3H,1H3,(H2,6,7)","pKaH1",5.61,20,,"O5","Uncertain","F19",,,"pyridazine, 3-amino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5774","CNc1ccc(Cl)nn1","InChI=1S/C5H6ClN3/c1-7-5-3-2-4(6)8-9-5/h2-3H,1H3,(H,7,9)","pKaH1",4.01,20,,"O5","Uncertain","F19",,,"pyridazine, 3-chloro-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5775","Clc1ccc(N2CCCCC2)nn1","InChI=1S/C9H12ClN3/c10-8-4-5-9(12-11-8)13-6-2-1-3-7-13/h4-5H,1-3,6-7H2","pKaH1",3.51,20,,"O5","Uncertain","F19",,,"pyridazine, 3-chloro-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5776","Cn1nc(O)ccc1=O","InChI=1S/C5H6N2O2/c1-7-5(9)3-2-4(8)6-7/h2-3H,1H3,(H,6,8)","pKaH1",-1.32,20,,"O6","Uncertain","F19",,,"pyridazine, 1,6-dihydro-3-hydroxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5776","Cn1nc(O)ccc1=O","InChI=1S/C5H6N2O2/c1-7-5(9)3-2-4(8)6-7/h2-3H,1H3,(H,6,8)","pKa1",5.46,20,,"E3bg","Uncertain","F19",,,"pyridazine, 1,6-dihydro-3-hydroxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5777","Oc1ccc(=S)[nH]n1","InChI=1S/C4H4N2OS/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)","pKaH1",-1.7,,"Ho scale; aq. H2SO4 solutions; other value at 3.6","O6","Uncertain","S51",,,"pyridazine, 1,6-dihydro-3-hydroxy-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5777","Oc1ccc(=S)[nH]n1","InChI=1S/C4H4N2OS/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)","pKaH2",-7,,"Ho scale; aq. H2SO4 solutions; other value at 3.6","O6","Uncertain","S51",,,"pyridazine, 1,6-dihydro-3-hydroxy-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5778","S=c1ccc(S)n[nH]1","InChI=1S/C4H4N2S2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)","pKaH1",-0.5,,"Ho scale; aq. H2SO4 solutions; other values at 2.1, 10.4","O6","Uncertain","S51",,,"pyridazine, 1,6-dihydro-3-mercapto-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5778","S=c1ccc(S)n[nH]1","InChI=1S/C4H4N2S2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)","pKaH2",-3,,"Ho scale; aq. H2SO4 solutions; other values at 2.1, 10.4","O6","Uncertain","S51",,,"pyridazine, 1,6-dihydro-3-mercapto-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5779","COc1ccc(=S)[nH]n1","InChI=1S/C5H6N2OS/c1-8-4-2-3-5(9)7-6-4/h2-3H,1H3,(H,7,9)","pKaH1",-2.3,,"Ho scale; aq. H2SO4 solutions; other value at 8.5","O6","Uncertain","S51",,,"pyridazine, 1,6-dihydro-3-methoxy-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5780","CSc1ccc(SC)nn1","InChI=1S/C6H8N2S2/c1-9-5-3-4-6(10-2)8-7-5/h3-4H,1-2H3","pKaH1",-6,,"Ho scale; aq. H2SO4 solutions","O6","Uncertain","S51",,,"pyridazine, 3,6-dimethylmercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5781","Oc1ccc(S)nn1","InChI=1S/C4H4N2OS/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)","pKaH1",-1.39,20,,"O5, O6","Uncertain","F19",,,"pyridazine, 3-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5781","Oc1ccc(S)nn1","InChI=1S/C4H4N2OS/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)","pKa1",3.32,20,,"O5, O6","Uncertain","F19",,,"pyridazine, 3-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5782","CN1C=CC=C(O)N1","InChI=1S/C5H8N2O/c1-7-4-2-3-5(8)6-7/h2-4,6,8H,1H3","pKaH1",2.31,20,"C=2x10-5M. I=0.01","O5","Approximate","B28",,,"pyridazine, 3-hydroxy-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5783","CN1C=CC=C(S)N1","InChI=1S/C5H8N2S/c1-7-4-2-3-5(8)6-7/h2-4,6,8H,1H3","pKaH1",0.02,20,"C=3x10-5M. in aq. HCl solutions. Ho scale","O6","Approximate","B28",,,"pyridazine, 3-mercapto-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5784","CN1C=C(S)C=CN1","InChI=1S/C5H8N2S/c1-7-4-5(8)2-3-6-7/h2-4,6,8H,1H3","pKaH1",-0.34,20,"C=4x10-5M, Ho scale","O6","Uncertain","B28",,,"pyridazine, 4-mercapto-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5785","CNc1ccc(S)nn1","InChI=1S/C5H7N3S/c1-6-4-2-3-5(9)8-7-4/h2-3H,1H3,(H,6,7)(H,8,9)","pKaH1",-0.04,20,,"O6","Uncertain","F19",,,"pyridazine, 3-mercapto-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5785","CNc1ccc(S)nn1","InChI=1S/C5H7N3S/c1-6-4-2-3-5(9)8-7-4/h2-3H,1H3,(H,6,7)(H,8,9)","pKa1",9.46,20,,"E3bg","Uncertain","F19",,,"pyridazine, 3-mercapto-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5786","Sc1ccc(N2CCCCC2)nn1","InChI=1S/C9H13N3S/c13-9-5-4-8(10-11-9)12-6-2-1-3-7-12/h4-5H,1-3,6-7H2,(H,11,13)","pKaH1",-0.06,20,,"O6","Uncertain","F19",,,"pyridazine, 3-mercapto-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5786","Sc1ccc(N2CCCCC2)nn1","InChI=1S/C9H13N3S/c13-9-5-4-8(10-11-9)12-6-2-1-3-7-12/h4-5H,1-3,6-7H2,(H,11,13)","pKa1",9.31,20,,"O5","Uncertain","F19",,,"pyridazine, 3-mercapto-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5787","COc1ccc(S)nn1","InChI=1S/C5H6N2OS/c1-8-4-2-3-5(9)7-6-4/h2-3H,1H3,(H,7,9)","pKaH1",-2.36,20,,"O6","Uncertain","F19",,,"pyridazine, 3-methoxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5787","COc1ccc(S)nn1","InChI=1S/C5H6N2OS/c1-8-4-2-3-5(9)7-6-4/h2-3H,1H3,(H,7,9)","pKa1",6.95,20,,"E3bg","Uncertain","F19",,,"pyridazine, 3-methoxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5788","COc1ccc(SC)nn1","InChI=1S/C6H8N2OS/c1-9-5-3-4-6(10-2)8-7-5/h3-4H,1-2H3","pKaH1",1.84,20,,"O6","Uncertain","F19",,,"pyridazine, 3-methoxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5789","CNc1ccc(SC)nn1","InChI=1S/C6H9N3S/c1-7-5-3-4-6(10-2)9-8-5/h3-4H,1-2H3,(H,7,8)","pKaH1",5.94,20,,"O5","Uncertain","F19",,,"pyridazine, 3-methylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5790","CS(=O)c1cccnn1","InChI=1S/C5H6N2OS/c1-9(8)5-3-2-4-6-7-5/h2-4H,1H3","pKaH1",-0.62,20,"C=10-4M, Ho scale","O6","Uncertain","B23",,,"pyridazine, 3-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5791","CS(=O)c1ccnnc1","InChI=1S/C5H6N2OS/c1-9(8)5-2-3-6-7-4-5/h2-4H,1H3","pKaH1",0.22,20,"C=10-4M, in aq. HCl solutions, H scale","O6","Approximate","B23",,,"pyridazine, 4-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5792","CS(=O)(=O)c1cccnn1","InChI=1S/C5H6N2O2S/c1-10(8,9)5-3-2-4-6-7-5/h2-4H,1H3","pKaH1",-1.01,20,"C=6x10-4M, Ho scale","O6","Uncertain","B21",,,"pyridazine, 3-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5793","CS(=O)(=O)c1ccnnc1","InChI=1S/C5H6N2O2S/c1-10(8,9)5-2-3-6-7-4-5/h2-4H,1H3","pKaH1",-1.06,20,"C=5x10-5M, Ho scale","O6","Uncertain","B21",,,"pyridazine, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5794","CSc1ccc(N2CCCCC2)nn1","InChI=1S/C10H15N3S/c1-14-10-6-5-9(11-12-10)13-7-3-2-4-8-13/h5-6H,2-4,7-8H2,1H3","pKaH1",5.13,20,,"O5","Uncertain","F19",,,"pyridazine, 3-methylthio-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5795","C[n+]1cccc(O)n1.[OH-]","InChI=1S/C5H6N2O.H2O/c1-7-4-2-3-5(8)6-7;/h2-4H,1H3;1H2","pKaH1",2.31,20,"C=1.6x10-5M as chloroplatinate, in aq. HCl solutions","O5, O6","Uncertain","B20",,,"Anhydro-(3-hydroxy-1-methylpyridazinium)hydroxide-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5796","C[n+]1cccc(S)n1.[OH-]","InChI=1S/C5H6N2S.H2O/c1-7-4-2-3-5(8)6-7;/h2-4H,1H3;1H2","pKaH1",0.02,20,"C=3x10-5M, in aq. HCl solutions","O6","Uncertain","B20",,,"Anhydro-(3-mercapto-1-methylpyridazinium)hydroxide-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5797","C[n+]1cc(S)ccn1.[OH-]","InChI=1S/C5H6N2S.H2O/c1-7-4-5(8)2-3-6-7;/h2-4H,1H3;1H2","pKaH1",-0.34,20,"C=4x10-5M, in aq. HCl solutions","O6","Uncertain","B20",,,"Anhydro-(5-mercapto-1-methylpyridazinium)hydroxide-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5798","c1cncnc1","InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H","pKaH2",-6.92,20,"In aq. H2SO4 solutions","O6","Uncertain","B70",,,"Pyrimidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5798","c1cncnc1","InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H","pKaH2",-7.7,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","I9",,,"Pyrimidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","20+1","H2SO4" +"perrin_supp5799","CC(=O)Nc1ccncn1","InChI=1S/C6H7N3O/c1-5(10)9-6-2-3-7-4-8-6/h2-4H,1H3,(H,7,8,9,10)","pKaH1",2.71,20,"I=0.01","O5","Approximate","B83",,,"pyrimidine, 4-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5800","CC(=O)Nc1cnc(S)nc1N","InChI=1S/C6H8N4OS/c1-3(11)9-4-2-8-6(12)10-5(4)7/h2H,1H3,(H,9,11)(H3,7,8,10,12)","pKaH1",2.31,20,"C=2x10-5M, in HCl solutions and chloroacetic acid buffers (I=0.01)","O5, O6","Approximate","J11",,,"pyrimidine, 5-acetamido-4-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5800","CC(=O)Nc1cnc(S)nc1N","InChI=1S/C6H8N4OS/c1-3(11)9-4-2-8-6(12)10-5(4)7/h2H,1H3,(H,9,11)(H3,7,8,10,12)","pKa1",9.27,20,"C=10-5M, I=0.01","O5","Approximate","J11",,,"pyrimidine, 5-acetamido-4-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5801","CC(=O)Nc1c(N)nc(N)nc1O","InChI=1S/C6H9N5O2/c1-2(12)9-3-4(7)10-6(8)11-5(3)13/h1H3,(H,9,12)(H5,7,8,10,11,13)","pKaH1",3.07,20,,"O5","Uncertain","P35",,,"pyrimidine, 5-acetamido-2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5801","CC(=O)Nc1c(N)nc(N)nc1O","InChI=1S/C6H9N5O2/c1-2(12)9-3-4(7)10-6(8)11-5(3)13/h1H3,(H,9,12)(H5,7,8,10,11,13)","pKa1",9.87,20,,"O5","Approximate","P35",,,"pyrimidine, 5-acetamido-2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20 (assumed)", +"perrin_supp5802","CCOC(=O)c1cnc(C)nc1NC(C)=O","InChI=1S/C10H13N3O3/c1-4-16-10(15)8-5-11-6(2)12-9(8)13-7(3)14/h5H,4H2,1-3H3,(H,11,12,13,14)","pKaH1",1.43,25,"No details","O","Uncertain","M18",,,"pyrimidine, 4-acetamido-5-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5803","CC(=O)NC1=NCCCN1","InChI=1S/C6H11N3O/c1-5(10)9-6-7-3-2-4-8-6/h2-4H2,1H3,(H2,7,8,9,10)","pKaH1",8.34,20,,"E3bg","Approximate","E22",,,"pyrimidine, 2-acetamido-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5804","C=C=Cc1c(C)nc(NC)nc1C","InChI=1S/C10H13N3/c1-5-6-9-7(2)12-10(11-4)13-8(9)3/h6H,1H2,2-4H3,(H,11,12,13)","pKaH1",4.85,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 5-allenyl-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5805","C=CCNc1ncccn1","InChI=1S/C7H9N3/c1-2-4-8-7-9-5-3-6-10-7/h2-3,5-6H,1,4H2,(H,8,9,10)","pKaH1",3.52,20,"I=0.01","O5","Approximate","B80",,,"pyrimidine, 2-allylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5806","C=CCNc1nc(C)cc(C)n1","InChI=1S/C9H13N3/c1-4-5-10-9-11-7(2)6-8(3)12-9/h4,6H,1,5H2,2-3H3,(H,10,11,12)","pKaH1",4.97,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 2-allylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5807","C=CCc1c(C)nc(N)nc1C","InChI=1S/C9H13N3/c1-4-5-8-6(2)11-9(10)12-7(8)3/h4H,1,5H2,2-3H3,(H2,10,11,12)","pKaH1",5.1,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 5-allyl-2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5808","C=CCc1c(C)nc(Cl)nc1C","InChI=1S/C9H11ClN2/c1-4-5-8-6(2)11-9(10)12-7(8)3/h4H,1,5H2,2-3H3","pKaH1",-0.46,20,"aq. HCl solutions","O6","Uncertain","B76",,,"pyrimidine, 5-allyl-2-chloro-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5809","C=CCC1(C(C)CCC)C(=O)N=C(S)N=C1O","InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)","pKaH1",-5.92,21,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","S50",,,"pyrimidine, 5-allyl-5,6-dihydro-4-hydroxy-2-mercapto-5-(1-methylbutyl)-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5809","C=CCC1(C(C)CCC)C(=O)N=C(S)N=C1O","InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)","pKa1",7.3,21,"In 4% ethanol","O5","Uncertain","S50",,,"pyrimidine, 5-allyl-5,6-dihydro-4-hydroxy-2-mercapto-5-(1-methylbutyl)-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"4% ethanol" +"perrin_supp5810","C=CCn1cccnc1=N","InChI=1S/C7H9N3/c1-2-5-10-6-3-4-9-7(10)8/h2-4,6,8H,1,5H2","pKaH1",10.48,20,"I=0.01","O5","Approximate","B95",,,"pyrimidine, 1-allyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5811","C=CCn1c(C)cc(C)nc1=N","InChI=1S/C9H13N3/c1-4-5-12-8(3)6-7(2)11-9(12)10/h4,6,10H,1,5H2,2-3H3","pKaH1",11.11,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 1-allyl-1,2-dihydro-2-imino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5812","C=CCc1c(C)nc(=N)n(C)c1C","InChI=1S/C10H15N3/c1-5-6-9-7(2)12-10(11)13(4)8(9)3/h5,11H,1,6H2,2-4H3","pKaH1",11.94,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 5-allyl-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5813","C=CCn1cccnc1=NCCC","InChI=1S/C10H15N3/c1-3-6-11-10-12-7-5-9-13(10)8-4-2/h4-5,7,9H,2-3,6,8H2,1H3","pKaH1",12.25,20,"I=0.01","O7","Approximate","B79",,,"pyrimidine, 1-allyl-1,2-dihydro-2-propylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5814","C=CCc1c(C)nc(NC)nc1C","InChI=1S/C10H15N3/c1-5-6-9-7(2)12-10(11-4)13-8(9)3/h5H,1,6H2,2-4H3,(H,11,12,13)","pKaH1",5.31,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 5-allyl-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5815","C=CCc1c(C)nc(O)nc1C","InChI=1S/C9H12N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h4H,1,5H2,2-3H3,(H,10,11,12)","pKaH1",3.91,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 5-allyl-2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5815","C=CCc1c(C)nc(O)nc1C","InChI=1S/C9H12N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h4H,1,5H2,2-3H3,(H,10,11,12)","pKa1",10.74,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 5-allyl-2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5816","C=CCN=c1ncccn1CCC","InChI=1S/C10H15N3/c1-3-6-11-10-12-7-5-9-13(10)8-4-2/h3,5,7,9H,1,4,6,8H2,2H3","pKaH1",11.42,20,"I=0.01","O5","Approximate","B79",,,"pyrimidine, 2-allylimino-1,2-dihydro-1-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5817","Nc1ncccn1","InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)","pKaH1",3.66,20,"I=0.01","O5","Approximate","B80",,,"pyrimidine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5817","Nc1ncccn1","InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)","pKaH1",3.67,"not_stated","I=0.01","O","Uncertain","B38",,,"pyrimidine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5817","Nc1ncccn1","InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)","pKaH2",-4.1,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","B38",,,"pyrimidine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5817","Nc1ncccn1","InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)","pKaH1",3.54,20,"I=0.01","O5","Approximate","B93",,,"pyrimidine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5819","Nc1ccc(-c2cnc(N)nc2)cc1","InChI=1S/C10H10N4/c11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8/h1-6H,11H2,(H2,12,13,14)","pKaH1",4.21,20,"I=0.01, “practical” constants, corrected for pK overlap","O5","Approximate","B76b",,,"pyrimidine, 2-amino-5-(4-aminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5819","Nc1ccc(-c2cnc(N)nc2)cc1","InChI=1S/C10H10N4/c11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8/h1-6H,11H2,(H2,12,13,14)","pKaH2",2.63,20,"I=0.01, “practical” constants, corrected for pK overlap","O5","Approximate","B76b",,,"pyrimidine, 2-amino-5-(4-aminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5820","Cc1nc(N)nc(C)c1-c1ccc(N)cc1","InChI=1S/C12H14N4/c1-7-11(8(2)16-12(14)15-7)9-3-5-10(13)6-4-9/h3-6H,13H2,1-2H3,(H2,14,15,16)","pKaH1",5.12,20,"C=10-4M, I=0.01, corrected for pK overlap","O5","Approximate","B76a",,,"pyrimidine, 2-amino-5-(4-aminophenyl)-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5820","Cc1nc(N)nc(C)c1-c1ccc(N)cc1","InChI=1S/C12H14N4/c1-7-11(8(2)16-12(14)15-7)9-3-5-10(13)6-4-9/h3-6H,13H2,1-2H3,(H2,14,15,16)","pKaH2",3.71,20,"C=10-4M, I=0.01, corrected for pK overlap","O5","Approximate","B76a",,,"pyrimidine, 2-amino-5-(4-aminophenyl)-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5823","Nc1ncnc(O)c1NCc1ccccc1","InChI=1S/C11H12N4O/c12-10-9(11(16)15-7-14-10)13-6-8-4-2-1-3-5-8/h1-5,7,13H,6H2,(H3,12,14,15,16)","pKaH1",3.74,20,,,,"S58",,,"pyrimidine, 4-amino-5-benzylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","20+2", +"perrin_supp5823","Nc1ncnc(O)c1NCc1ccccc1","InChI=1S/C11H12N4O/c12-10-9(11(16)15-7-14-10)13-6-8-4-2-1-3-5-8/h1-5,7,13H,6H2,(H3,12,14,15,16)","pKa1",9.99,20,,,,"S58",,,"pyrimidine, 4-amino-5-benzylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20+2", +"perrin_supp5824","Nc1[nH]c(=O)[nH]c(=O)c1NCc1ccccc1","InChI=1S/C11H12N4O2/c12-9-8(10(16)15-11(17)14-9)13-6-7-4-2-1-3-5-7/h1-5,13H,6H2,(H4,12,14,15,16,17)","pKaH1",-4.1,20,"In aq. H2SO4 solutions, other pK values, at 4.26, 8.45","O6","Uncertain","B20",,,"pyrimidine, 6-amino-5-benzylamino-1,2,3,4-tetrahydro-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5825","CN(C)c1cc(N(C)C)nc(N)n1","InChI=1S/C8H15N5/c1-12(2)6-5-7(13(3)4)11-8(9)10-6/h5H,1-4H3,(H2,9,10,11)","pKaH1",7.18,20,"pKs corrected by statistical factors","O5","Approximate","R26",,,"pyrimidine, 2-amino-4,6-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5825","CN(C)c1cc(N(C)C)nc(N)n1","InChI=1S/C8H15N5/c1-12(2)6-5-7(13(3)4)11-8(9)10-6/h5H,1-4H3,(H2,9,10,11)","pKaH2",0.8,20,"In HCl solutions","O6","Uncertain","R26",,,"pyrimidine, 2-amino-4,6-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5826","Nc1ncncc1Br","InChI=1S/C4H4BrN3/c5-3-1-7-2-8-4(3)6/h1-2H,(H2,6,7,8)","pKaH1",3.97,20,"C=8x10-5M, I=0.01","O5","Approximate","K4",,,"pyrimidine, 4-amino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5826","Nc1ncncc1Br","InChI=1S/C4H4BrN3/c5-3-1-7-2-8-4(3)6/h1-2H,(H2,6,7,8)","pKaH1",3.15,,"C=8x10-5M, I=0.01",,,"S9",,,"pyrimidine, 4-amino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5827","CC(C)(C)c1nc(N)ncc1Br","InChI=1S/C8H12BrN3/c1-8(2,3)6-5(9)4-11-7(10)12-6/h4H,1-3H3,(H2,10,11,12)","pKaH1",2.88,20,"I=0.01","O5","Approximate","B96",,,"pyrimidine, 2-amino-5-bromo-4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5828","Cc1nc(N)nc(C)c1Br","InChI=1S/C6H8BrN3/c1-3-5(7)4(2)10-6(8)9-3/h1-2H3,(H2,8,9,10)","pKaH1",3.3,20,"I=0.01","O5","Approximate","B88",,,"pyrimidine, 2-amino-5-bromo-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5829","CN(C)c1nc(N)ncc1Br","InChI=1S/C6H9BrN4/c1-11(2)5-4(7)3-9-6(8)10-5/h3H,1-2H3,(H2,8,9,10)","pKaH1",5.96,20,"C=0.005M","E3bg","Approximate","B101",,,"pyrimidine, 2-amino-5-bromo-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5830","CN(C)c1ncc(Br)c(N)n1","InChI=1S/C6H9BrN4/c1-11(2)6-9-3-4(7)5(8)10-6/h3H,1-2H3,(H2,8,9,10)","pKaH1",6.15,20,"C=0.005M","E3bg","Approximate","B101",,,"pyrimidine, 4-amino-5-bromo-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5831","Nc1ncc(Br)c(O)n1","InChI=1S/C4H4BrN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)","pKaH1",2.56,"not_stated",,"O","Uncertain","W11",,,"pyrimidine, 2-amino-5-bromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5831","Nc1ncc(Br)c(O)n1","InChI=1S/C4H4BrN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)","pKa1",8.05,"not_stated",,"O","Uncertain","W11",,,"pyrimidine, 2-amino-5-bromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5832","Nc1nc(O)ncc1Br","InChI=1S/C4H4BrN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)","pKaH1",3.04,"not_stated",,"O","Uncertain","W11",,,"pyrimidine, 4-amino-5-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5832","Nc1nc(O)ncc1Br","InChI=1S/C4H4BrN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)","pKa1",10.33,"not_stated",,"O","Uncertain","W11",,,"pyrimidine, 4-amino-5-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5833","Cc1nc(N)ncc1Br","InChI=1S/C5H6BrN3/c1-3-4(6)2-8-5(7)9-3/h2H,1H3,(H2,7,8,9)","pKaH1",2.61,20,"I=0.01","O5","Approximate","B96",,,"pyrimidine, 2-amino-5-bromo-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5834","Cc1ncc(Br)c(N)n1","InChI=1S/C5H6BrN3/c1-3-8-2-4(6)5(7)9-3/h2H,1H3,(H2,7,8,9)","pKaH1",4.08,,,,,"S9",,,"pyrimidine, 4-amino-5-bromo-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5835","Cc1ncnc(N)c1Br","InChI=1S/C5H6BrN3/c1-3-4(6)5(7)9-2-8-3/h2H,1H3,(H2,7,8,9)","pKaH1",3.64,,,,,"S9",,,"pyrimidine, 4-amino-5-bromo-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5836","CNc1nc(N)ncc1Br","InChI=1S/C5H7BrN4/c1-8-4-3(6)2-9-5(7)10-4/h2H,1H3,(H3,7,8,9,10)","pKaH1",6.21,20,"C=0.005M","E3bg","Approximate","B101",,,"pyrimidine, 2-amino-5-bromo-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5837","CNc1ncc(Br)c(N)n1","InChI=1S/C5H7BrN4/c1-8-5-9-2-3(6)4(7)10-5/h2H,1H3,(H3,7,8,9,10)","pKaH1",5.72,20,"C=0.005M","E3bg","Approximate","B101",,,"pyrimidine, 4-amino-5-bromo-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5838","Nc1ncc(-c2ccc(Br)cc2)cn1","InChI=1S/C10H8BrN3/c11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8/h1-6H,(H2,12,13,14)","pKaH1",3.06,20,"I=0.01, “practical” constant","O5","Approximate","B76b",,,"pyrimidine, 2-amino-5-(4-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5839","CC(C)(C)c1ccnc(N)n1","InChI=1S/C8H13N3/c1-8(2,3)6-4-5-10-7(9)11-6/h4-5H,1-3H3,(H2,9,10,11)","pKaH1",4.58,20,"I=0.01","O5","Approximate","B96",,,"pyrimidine, 2-amino-4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5840","NC(=O)c1cnc(N)nc1","InChI=1S/C5H6N4O/c6-4(10)3-1-8-5(7)9-2-3/h1-2H,(H2,6,10)(H2,7,8,9)","pKaH1",2.06,20,"Ho scale, aq. HCl solutions","O6","Approximate","B94",,,"pyrimidine, 2-amino-5-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5841","NC(=O)c1cncnc1N","InChI=1S/C5H6N4O/c6-4-3(5(7)10)1-8-2-9-4/h1-2H,(H2,7,10)(H2,6,8,9)","pKaH1",4.13,20,"I=0.01","O5","Approximate","B94",,,"pyrimidine, 4-amino-5-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5842","Cc1nc(N)nc(C)c1C(N)=O","InChI=1S/C7H10N4O/c1-3-5(6(8)12)4(2)11-7(9)10-3/h1-2H3,(H2,8,12)(H2,9,10,11)","pKaH1",3.31,20,"I=0.01","O5","Approximate","B95",,,"pyrimidine, 2-amino-5-carbamoyl-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5843","Cc1nc(N)ncc1C(N)=O","InChI=1S/C6H8N4O/c1-3-4(5(7)11)2-9-6(8)10-3/h2H,1H3,(H2,7,11)(H2,8,9,10)","pKaH1",2.6,20,"I=0.01","O5","Approximate","B96",,,"pyrimidine, 2-amino-5-carbamoyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5844","Cc1ncc(C(N)=O)c(N)n1","InChI=1S/C6H8N4O/c1-3-9-2-4(6(8)11)5(7)10-3/h2H,1H3,(H2,8,11)(H2,7,9,10)","pKaH1",4.97,25,,"E3bg","Uncertain","M18",,,"pyrimidine, 4-amino-5-carbamoyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5845","Cc1ncc(C(=O)O)c(N)n1","InChI=1S/C6H7N3O2/c1-3-8-2-4(6(10)11)5(7)9-3/h2H,1H3,(H,10,11)(H2,7,8,9)","pKaH1",2.14,25,"No details","O","Uncertain","M18",,,"pyrimidine, 4-amino-5-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5845","Cc1ncc(C(=O)O)c(N)n1","InChI=1S/C6H7N3O2/c1-3-8-2-4(6(10)11)5(7)9-3/h2H,1H3,(H,10,11)(H2,7,8,9)","pKaH1",2.14,"not_stated","C=10-4M","O5","Uncertain","H38",,,"pyrimidine, 4-amino-5-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5845","Cc1ncc(C(=O)O)c(N)n1","InChI=1S/C6H7N3O2/c1-3-8-2-4(6(10)11)5(7)9-3/h2H,1H3,(H,10,11)(H2,7,8,9)","pKa1",6.28,"not_stated","C=0.005M","E3bg","Uncertain","H38",,,"pyrimidine, 4-amino-5-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5846","Nc1ncc(Cl)cn1","InChI=1S/C4H4ClN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)","pKaH1",1.73,20,"H scale, aq. HCl solutions","O6","Approximate","B95",,,"pyrimidine, 2-amino-5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5847","Cn1c(Cl)cc(=N)nc1N","InChI=1S/C5H7ClN4/c1-10-3(6)2-4(7)9-5(10)8/h2H,1H3,(H3,7,8,9)","pKaH1",11.88,20,,"O7","Approximate","B101",,,"pyrimidine, 2-amino-4-chloro-3,6-dihydro-6-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5848","CN(C)c1cc(Cl)nc(N)n1","InChI=1S/C6H9ClN4/c1-11(2)5-3-4(7)9-6(8)10-5/h3H,1-2H3,(H2,8,9,10)","pKaH1",3.95,20,"I=0.01","O5","Uncertain","B101",,,"pyrimidine, 2-amino-4-chloro-6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5849","CN(C)c1nc(N)cc(Cl)n1","InChI=1S/C6H9ClN4/c1-11(2)6-9-4(7)3-5(8)10-6/h3H,1-2H3,(H2,8,9,10)","pKaH1",3.75,20,"I=0.01","O5","Approximate","B101",,,"pyrimidine, 4-amino-6-chloro-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5850","Nc1ncc(Cl)c(O)n1","InChI=1S/C4H4ClN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)","pKaH1",2.53,"not_stated",,"O","Uncertain","W11",,,"pyrimidine, 2-amino-5-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5850","Nc1ncc(Cl)c(O)n1","InChI=1S/C4H4ClN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)","pKa1",7.97,"not_stated",,"O","Uncertain","W11",,,"pyrimidine, 2-amino-5-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5851","Nc1nc(O)cc(Cl)n1","InChI=1S/C4H4ClN3O/c5-2-1-3(9)8-4(6)7-2/h1H,(H3,6,7,8,9)","pKaH1",0.5,"not_stated",,"O","Uncertain","W11",,,"pyrimidine, 2-amino-6-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5851","Nc1nc(O)cc(Cl)n1","InChI=1S/C4H4ClN3O/c5-2-1-3(9)8-4(6)7-2/h1H,(H3,6,7,8,9)","pKa1",8.06,"not_stated",,"O","Uncertain","W11",,,"pyrimidine, 2-amino-6-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5852","Nc1nc(O)ncc1Cl","InChI=1S/C4H4ClN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)","pKaH1",2.94,"not_stated",,"O","Uncertain","W11",,,"pyrimidine, 4-amino-5-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5852","Nc1nc(O)ncc1Cl","InChI=1S/C4H4ClN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)","pKa1",10.36,"not_stated",,"O","Uncertain","W11",,,"pyrimidine, 4-amino-5-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5853","Nc1cc(Cl)nc(O)n1","InChI=1S/C4H4ClN3O/c5-2-1-3(6)8-4(9)7-2/h1H,(H3,6,7,8,9)","pKaH1",3.26,"not_stated",,"O","Uncertain","W11",,,"pyrimidine, 4-amino-6-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5853","Nc1cc(Cl)nc(O)n1","InChI=1S/C4H4ClN3O/c5-2-1-3(6)8-4(9)7-2/h1H,(H3,6,7,8,9)","pKa1",8.59,"not_stated",,"O","Uncertain","W11",,,"pyrimidine, 4-amino-6-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5854","CNc1cc(Cl)nc(N)n1","InChI=1S/C5H7ClN4/c1-8-4-2-3(6)9-5(7)10-4/h2H,1H3,(H3,7,8,9,10)","pKaH1",3.88,20,"C=0.005M","E3bg","Approximate","B101",,,"pyrimidine, 2-amino-4-chloro-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5855","CNc1nc(Cl)nc(C)c1N","InChI=1S/C6H9ClN4/c1-3-4(8)5(9-2)11-6(7)10-3/h8H2,1-2H3,(H,9,10,11)","pKaH1",3.4,20,"I=0.01","O5","Approximate","B80",,,"pyrimidine, 5-amino-2-chloro-4-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5856","Nc1ncc(-c2ccc(Cl)cc2)cn1","InChI=1S/C10H8ClN3/c11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8/h1-6H,(H2,12,13,14)","pKaH1",3.14,20,"I=0.01, ""practical” constant","O5","Approximate","B76b",,,"pyrimidine, 2-amino-5-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5858","N#Cc1cnc(N)nc1","InChI=1S/C5H4N4/c6-1-4-2-8-5(7)9-3-4/h2-3H,(H2,7,8,9)","pKaH1",0.66,20,"Ho scale, aq. HCl solutions","O6","Approximate","B94",,,"pyrimidine, 2-amino-5-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5858","N#Cc1cnc(N)nc1","InChI=1S/C5H4N4/c6-1-4-2-8-5(7)9-3-4/h2-3H,(H2,7,8,9)","pKaH2",-1.48,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","B94",,,"pyrimidine, 2-amino-5-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5859","N#Cc1cncnc1N","InChI=1S/C5H4N4/c6-1-4-2-8-3-9-5(4)7/h2-3H,(H2,7,8,9)","pKaH1",2.49,20,"I=0.01","O5","Approximate","B94",,,"pyrimidine, 4-amino-5-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5860","Cc1nc(N)nc(C)c1C#N","InChI=1S/C7H8N4/c1-4-6(3-8)5(2)11-7(9)10-4/h1-2H3,(H2,9,10,11)","pKaH1",1.67,20,"Ho scale, aq. HCl solutions","O6","Approximate","B95",,,"pyrimidine, 2-amino-5-cyano-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5861","Cc1nc(N)ncc1C#N","InChI=1S/C6H6N4/c1-4-5(2-7)3-9-6(8)10-4/h3H,1H3,(H2,8,9,10)","pKaH1",1.14,20,"Ho scale, aq. HCl solutions","O6","Approximate","B96",,,"pyrimidine, 2-amino-5-cyano-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5862","Cc1ncc(C#N)c(N)n1","InChI=1S/C6H6N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,1H3,(H2,8,9,10)","pKaH1",3.51,25,"No details","O","Uncertain","M18",,,"pyrimidine, 4-amino-5-cyano-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5863","Cn1cnc(=O)c(NCC#N)c1N","InChI=1S/C7H9N5O/c1-12-4-11-7(13)5(6(12)9)10-3-2-8/h4,10H,3,9H2,1H3","pKaH1",2.8,20,"C=0.005M","E3bg","Approximate","B89",,,"pyrimidine, 4-amino-5-cyanomethylamino-3,6-dihydro-3-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5867","CCN(CC)c1c(N)ncnc1O","InChI=1S/C8H14N4O/c1-3-12(4-2)6-7(9)10-5-11-8(6)13/h5H,3-4H2,1-2H3,(H3,9,10,11,13)","pKaH1",5.05,20,,,,"S58",,,"pyrimidine, 4-amino-5-diethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","20+2", +"perrin_supp5867","CCN(CC)c1c(N)ncnc1O","InChI=1S/C8H14N4O/c1-3-12(4-2)6-7(9)10-5-11-8(6)13/h5H,3-4H2,1-2H3,(H3,9,10,11,13)","pKa1",10.38,20,,,,"S58",,,"pyrimidine, 4-amino-5-diethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20+2", +"perrin_supp5868","Cn1cnc(N)cc1=N","InChI=1S/C5H8N4/c1-9-3-8-4(6)2-5(9)7/h2-3,7H,6H2,1H3","pKaH1",12.7,20,"Rapid-reaction measurements; The value given in entry 1596 (11.94) is in error","O7","Uncertain","B88",,,"pyrimidine, 4-amino-1,6-dihydro-6-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5869","Cn1cnc(N)c([N+](=O)[O-])c1=N","InChI=1S/C5H7N5O2/c1-9-2-8-4(6)3(5(9)7)10(11)12/h2,7H,6H2,1H3","pKaH1","~7.6",20,,"O5","Uncertain","B88",,,"pyrimidine, 4-amino-1,6-dihydro-6-imino-1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5870","CNc1nc(N)n(C)c(=O)c1[N+](=O)[O-]","InChI=1S/C6H9N5O3/c1-8-4-3(11(13)14)5(12)10(2)6(7)9-4/h8H,1-2H3,(H2,7,9)","pKaH1",-0.17,20,,"O","Uncertain","P27",,,"pyrimidine, 2-amino-1,6-dihydro-1-methyl-4-methylamino-5-nitro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5871","Cn1ccc(N)nc1=O","InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)","pKaH1",4.55,,"No details",,"Uncertain","W12",,,"pyrimidine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5872","Cn1c(N)ccnc1=O","InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3","pKaH1",7.49,20,"C=0.017M","E3bg","Approximate","K15",,,"pyrimidine, 4-amino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5872","Cn1c(N)ccnc1=O","InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3","pKaH1",7.4,,"No details",,"Uncertain","W12",,,"pyrimidine, 4-amino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5872","Cn1c(N)ccnc1=O","InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3","pKaH1",7.4,20,"No details","O5","Uncertain","B93",,,"pyrimidine, 4-amino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5872","Cn1c(N)ccnc1=O","InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3","pKaH1",7.38,"not_stated","Also pK at 13-14","O5","Uncertain","U1",,,"pyrimidine, 4-amino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5873","Cn1c(N)nccc1=S","InChI=1S/C5H7N3S/c1-8-4(9)2-3-7-5(8)6/h2-3H,1H3,(H2,6,7)","pKaH1",2.89,20,"C=0.01M","E3bg","Approximate","B103",,,"pyrimidine, 2-amino-1,6-dihydro-1-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5874","Nc1nc(O)cc(O)n1","InChI=1S/C4H5N3O2/c5-4-6-2(8)1-3(9)7-4/h1H,(H4,5,6,7,8,9)","pKaH1",1.27,"not_stated",,"O5, O6","Uncertain","O$",,,"pyrimidine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5874","Nc1nc(O)cc(O)n1","InChI=1S/C4H5N3O2/c5-4-6-2(8)1-3(9)7-4/h1H,(H4,5,6,7,8,9)","pKa1",7,"not_stated",,"O5, O6","Uncertain","O$",,,"pyrimidine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5875","Nc1cc(O)nc(O)n1","InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)","pKaH1",0,20,"C=2x10-5mg, Ho scale","O6","Uncertain","B26",,,"pyrimidine, 4-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5875","Nc1cc(O)nc(O)n1","InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)","pKa1",8.69,20,"C=3x10-5M, I=0.01","O5","Approximate","B26",,,"pyrimidine, 4-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5875","Nc1cc(O)nc(O)n1","InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)","pKa2",15.32,20,"C=5x10-5M, in aq. KOH solutions","O7","Uncertain","B26",,,"pyrimidine, 4-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"KOH" +"perrin_supp5875","Nc1cc(O)nc(O)n1","InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)","pKaH1",0.8,"not_stated","In aq. Hcl solutions","O6","Uncertain","O4",,,"pyrimidine, 4-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"Hcl" +"perrin_supp5876","Nc1cnc(O)nc1O","InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)","pKaH1",3.2,20,"C=3x10-4M (pk1), 10-5M (pk2), I=0.01","O5","Approximate","B26",,,"pyrimidine, 5-amino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5876","Nc1cnc(O)nc1O","InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)","pKa1",9.52,20,"C=3x10-4M (pk1), 10-5M (pk2), I=0.01","O5","Approximate","B26",,,"pyrimidine, 5-amino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5877","Nc1c(O)nc(O)nc1NCCO","InChI=1S/C6H10N4O3/c7-3-4(8-1-2-11)9-6(13)10-5(3)12/h11H,1-2,7H2,(H3,8,9,10,12,13)","pKaH1",4.13,20,,"O5","Approximate","B25",,,"pyrimidine, 5-amino-2,6-dihydroxy-4-(2-hydroxyethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5877","Nc1c(O)nc(O)nc1NCCO","InChI=1S/C6H10N4O3/c7-3-4(8-1-2-11)9-6(13)10-5(3)12/h11H,1-2,7H2,(H3,8,9,10,12,13)","pKaH2","~-1",20,,"O6","Very uncertain","B25",,,"pyrimidine, 5-amino-2,6-dihydroxy-4-(2-hydroxyethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5878","Cc1c(N)nc(O)nc1O","InChI=1S/C5H7N3O2/c1-2-3(6)7-5(10)8-4(2)9/h1H3,(H4,6,7,8,9,10)","pKaH1",0.02,"not_stated",,"O5, O6","Uncertain","O4",,,"pyrimidine, 4-amino-2,6-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5878","Cc1c(N)nc(O)nc1O","InChI=1S/C5H7N3O2/c1-2-3(6)7-5(10)8-4(2)9/h1H3,(H4,6,7,8,9,10)","pKa1",9.22,"not_stated",,"O5, O6","Uncertain","O4",,,"pyrimidine, 4-amino-2,6-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5879","COc1cc(N)nc(OC)n1","InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9)","pKaH1",3.22,,,,,"S9",,,"pyrimidine, 4-amino-2,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5880","Cc1cc(C)nc(N)n1","InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)","pKaH1",4.98,20,"C=0.001M","E3bg","Approximate","B80",,,"pyrimidine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5881","Cc1cc(N)nc(C)n1","InChI=1S/C6H9N3/c1-4-3-6(7)9-5(2)8-4/h3H,1-2H3,(H2,7,8,9)","pKaH1",6.97,20,"C=0.001M","E3bg","Approximate","B80",,,"pyrimidine, 4-amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5881","Cc1cc(N)nc(C)n1","InChI=1S/C6H9N3/c1-4-3-6(7)9-5(2)8-4/h3H,1-2H3,(H2,7,8,9)","pKaH1",6.9,,"C=0.001M",,,"W18a",,,"pyrimidine, 4-amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5881","Cc1cc(N)nc(C)n1","InChI=1S/C6H9N3/c1-4-3-6(7)9-5(2)8-4/h3H,1-2H3,(H2,7,8,9)","pKaH2",-0.14,,"C=0.001M",,,"W18a",,,"pyrimidine, 4-amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5881","Cc1cc(N)nc(C)n1","InChI=1S/C6H9N3/c1-4-3-6(7)9-5(2)8-4/h3H,1-2H3,(H2,7,8,9)","pKaH1",6.4,,"C=0.001M",,,"S9",,,"pyrimidine, 4-amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5882","CN(C)c1nccc(N)n1","InChI=1S/C6H10N4/c1-10(2)6-8-4-3-5(7)9-6/h3-4H,1-2H3,(H2,7,8,9)","pKaH1",7.62,20,"C=0.005M","E3bg","Approximate","B101",,,"pyrimidine, 4-amino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5883","CN(C)c1ncc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1","InChI=1S/C12H21N5O5/c1-17(2)12-14-3-5(13)10(16-12)15-11-9(21)8(20)7(19)6(4-18)22-11/h3,6-9,11,18-21H,4,13H2,1-2H3,(H,14,15,16)/t6-,7-,8+,9-,11-/m1/s1","pKaH1",7.36,20,,"O","Uncertain","P26",,,"pyrimidine, 5-amino-2-dimethylamino-4-(β-D-glucopyranosylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5884","CN(C)c1c(N)ncnc1O","InChI=1S/C6H10N4O/c1-10(2)4-5(7)8-3-9-6(4)11/h3H,1-2H3,(H3,7,8,9,11)","pKaH1",4.18,20,,,,"S58",,,"pyrimidine, 4-amino-5-dimethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","20+2", +"perrin_supp5884","CN(C)c1c(N)ncnc1O","InChI=1S/C6H10N4O/c1-10(2)4-5(7)8-3-9-6(4)11/h3H,1-2H3,(H3,7,8,9,11)","pKa1",10.4,20,,,,"S58",,,"pyrimidine, 4-amino-5-dimethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20+2", +"perrin_supp5885","CN(C)c1nc(N)nc(O)c1[N+](=O)[O-]","InChI=1S/C6H9N5O3/c1-10(2)4-3(11(13)14)5(12)9-6(7)8-4/h1-2H3,(H3,7,8,9,12)","pKaH1",-0.62,20,,"O6","Uncertain","Z10",,,"pyrimidine, 2-amino-4-dimethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5885","CN(C)c1nc(N)nc(O)c1[N+](=O)[O-]","InChI=1S/C6H9N5O3/c1-10(2)4-3(11(13)14)5(12)9-6(7)8-4/h1-2H3,(H3,7,8,9,12)","pKa1",8.53,20,,"O5","Uncertain","Z10",,,"pyrimidine, 2-amino-4-dimethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5886","CNc1nc(N(C)C)ncc1N","InChI=1S/C7H13N5/c1-9-6-5(8)4-10-7(11-6)12(2)3/h4H,8H2,1-3H3,(H,9,10,11)","pKaH1",8.28,20,,"O","Uncertain","P26",,,"pyrimidine, 5-amino-2-dimethylamino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5887","CNc1ncnc(N(C)C)c1N","InChI=1S/C7H13N5/c1-9-6-5(8)7(12(2)3)11-4-10-6/h4H,8H2,1-3H3,(H,9,10,11)","pKaH1",5.3,20,"I=0.01","O5","Approximate","B90",,,"pyrimidine, 5-amino-4-dimethylamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5888","CN(C)c1nc(N)ncc1[N+](=O)[O-]","InChI=1S/C6H9N5O2/c1-10(2)5-4(11(12)13)3-8-6(7)9-5/h3H,1-2H3,(H2,7,8,9)","pKaH1",3.44,20,"I=0.01","O5","Approximate","B88",,,"pyrimidine, 2-amino-4-dimethylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5889","CN(C)c1ccc(-c2cnc(N)nc2)cc1","InChI=1S/C12H14N4/c1-16(2)11-5-3-9(4-6-11)10-7-14-12(13)15-8-10/h3-8H,1-2H3,(H2,13,14,15)","pKaH1",4.67,20,"I=0.01, “practical” constants, corrected for pK overlap","O5","Approximate","B76b",,,"pyrimidine, 2-amino-5-(4-dimethylaminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5889","CN(C)c1ccc(-c2cnc(N)nc2)cc1","InChI=1S/C12H14N4/c1-16(2)11-5-3-9(4-6-11)10-7-14-12(13)15-8-10/h3-8H,1-2H3,(H2,13,14,15)","pKaH2",2.48,20,"I=0.01, “practical” constants, corrected for pK overlap","O5","Approximate","B76b",,,"pyrimidine, 2-amino-5-(4-dimethylaminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5890","Cc1nc(N)nc(C)c1-c1ccc(N(C)C)cc1","InChI=1S/C14H18N4/c1-9-13(10(2)17-14(15)16-9)11-5-7-12(8-6-11)18(3)4/h5-8H,1-4H3,(H2,15,16,17)","pKaH1",5.31,20,"C=10-4M, I=0.01, corrected for pK overlap","O5","Approximate","B76a",,,"pyrimidine, 2-amino-5-(4-dimethylaminophenyl)-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5890","Cc1nc(N)nc(C)c1-c1ccc(N(C)C)cc1","InChI=1S/C14H18N4/c1-9-13(10(2)17-14(15)16-9)11-5-7-12(8-6-11)18(3)4/h5-8H,1-4H3,(H2,15,16,17)","pKaH2",3.86,20,"C=10-4M, I=0.01, corrected for pK overlap","O5","Approximate","B76a",,,"pyrimidine, 2-amino-5-(4-dimethylaminophenyl)-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5891","Cc1nc(N)nc(C)c1-c1cccc([N+](=O)[O-])c1","InChI=1S/C12H12N4O2/c1-7-11(8(2)15-12(13)14-7)9-4-3-5-10(6-9)16(17)18/h3-6H,1-2H3,(H2,13,14,15)","pKaH1",4.47,20,"C=10-4M, I=0.01","O5","Approximate","B76a",,,"pyrimidine, 2-amino-4,6-dimethyl-5-(3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5892","Cc1nc(N)nc(C)c1-c1ccc([N+](=O)[O-])cc1","InChI=1S/C12H12N4O2/c1-7-11(8(2)15-12(13)14-7)9-3-5-10(6-4-9)16(17)18/h3-6H,1-2H3,(H2,13,14,15)","pKaH1",4.54,20,"C=10-4M, I=0.01","O5","Approximate","B76a",,,"pyrimidine, 2-amino-4,6-dimethyl-5-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5893","Cc1nc(N)nc(C)c1-c1ccccc1","InChI=1S/C12H13N3/c1-8-11(9(2)15-12(13)14-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,13,14,15)","pKaH1",4.91,20,"C=10-4M, I=0.01","O5","Approximate","B76a",,,"pyrimidine, 2-amino-4,6-dimethyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5894","CCCc1c(C)nc(N)nc1C","InChI=1S/C9H15N3/c1-4-5-8-6(2)11-9(10)12-7(8)3/h4-5H2,1-3H3,(H2,10,11,12)","pKaH1",5.42,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 2-amino-4,6-dimethyl-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5895","CC#Cc1c(C)nc(N)nc1C","InChI=1S/C9H11N3/c1-4-5-8-6(2)11-9(10)12-7(8)3/h1-3H3,(H2,10,11,12)","pKaH1",3.99,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 2-amino-4,6-dimethyl-5-(prop-1-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5896","C#CCc1c(C)nc(N)nc1C","InChI=1S/C9H11N3/c1-4-5-8-6(2)11-9(10)12-7(8)3/h1H,5H2,2-3H3,(H2,10,11,12)","pKaH1",4.49,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 2-amino-4,6-dimethyl-5-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5897","Nc1nc(N2CCCC2)cc(N2CCCC2)n1","InChI=1S/C12H19N5/c13-12-14-10(16-5-1-2-6-16)9-11(15-12)17-7-3-4-8-17/h9H,1-8H2,(H2,13,14,15)","pKaH1",7.56,20,"pKs corrected by statistical factors","O5","Approximate","R26",,,"pyrimidine, 2-amino-4,6-dipyrrolidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5897","Nc1nc(N2CCCC2)cc(N2CCCC2)n1","InChI=1S/C12H19N5/c13-12-14-10(16-5-1-2-6-16)9-11(15-12)17-7-3-4-8-17/h9H,1-8H2,(H2,13,14,15)","pKaH2",1.67,20,"In HCl solutions","O6","Uncertain","R26",,,"pyrimidine, 2-amino-4,6-dipyrrolidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5898","CCOC(=O)c1cnc(O)nc1N","InChI=1S/C7H9N3O3/c1-2-13-6(11)4-3-9-7(12)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,12)","pKaH1",3.28,"not_stated",,"O5","Uncertain","O4",,,"pyrimidine, 4-amino-5-ethoxycarbonyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5898","CCOC(=O)c1cnc(O)nc1N","InChI=1S/C7H9N3O3/c1-2-13-6(11)4-3-9-7(12)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,12)","pKa1",9.85,"not_stated",,"O5","Uncertain","O4",,,"pyrimidine, 4-amino-5-ethoxycarbonyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5899","CCOC(=O)c1cnc(S)nc1N","InChI=1S/C7H9N3O2S/c1-2-12-6(11)4-3-9-7(13)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,13)","pKaH1",0.6,"not_stated",,"O5, O6","Uncertain","O4",,,"pyrimidine, 4-amino-5-ethoxycarbonyl-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5899","CCOC(=O)c1cnc(S)nc1N","InChI=1S/C7H9N3O2S/c1-2-12-6(11)4-3-9-7(13)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,13)","pKa1",7.58,"not_stated",,"O5, O6","Uncertain","O4",,,"pyrimidine, 4-amino-5-ethoxycarbonyl-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5900","CCOC(=O)c1cnc(C)nc1N","InChI=1S/C8H11N3O2/c1-3-13-8(12)6-4-10-5(2)11-7(6)9/h4H,3H2,1-2H3,(H2,9,10,11)","pKaH1",4.53,25,,"E3bg","Uncertain","M18",,,"pyrimidine, 4-amino-5-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5901","CCNc1c(N)ncnc1O","InChI=1S/C6H10N4O/c1-2-8-4-5(7)9-3-10-6(4)11/h3,8H,2H2,1H3,(H3,7,9,10,11)","pKaH1",4.79,20,,,,"S38",,,"pyrimidine, 4-amino-5-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","20+2", +"perrin_supp5901","CCNc1c(N)ncnc1O","InChI=1S/C6H10N4O/c1-2-8-4-5(7)9-3-10-6(4)11/h3,8H,2H2,1H3,(H3,7,9,10,11)","pKa1",9.84,20,,,,"S38",,,"pyrimidine, 4-amino-5-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20+2", +"perrin_supp5902","CCNc1ncnc(O)c1N","InChI=1S/C6H10N4O/c1-2-8-5-4(7)6(11)10-3-9-5/h3H,2,7H2,1H3,(H2,8,9,10,11)","pKaH1",3.52,20,,,,"S58",,,"pyrimidine, 5-amino-4-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","20+2", +"perrin_supp5902","CCNc1ncnc(O)c1N","InChI=1S/C6H10N4O/c1-2-8-5-4(7)6(11)10-3-9-5/h3H,2,7H2,1H3,(H2,8,9,10,11)","pKa1",10.12,20,,,,"S58",,,"pyrimidine, 5-amino-4-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20+2", +"perrin_supp5903","Nc1ncc(F)c(O)n1","InChI=1S/C4H4FN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)","pKaH1",2.57,"not_stated",,"O","Uncertain","W11",,,"pyrimidine, 2-amino-5-fluoro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5903","Nc1ncc(F)c(O)n1","InChI=1S/C4H4FN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)","pKa1",8.04,"not_stated",,"O","Uncertain","W11",,,"pyrimidine, 2-amino-5-fluoro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5904","Nc1nc(O)ncc1F","InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)","pKaH1",2.83,"not_stated",,"O","Uncertain","W11",,,"pyrimidine, 4-amino-5-fluoro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5904","Nc1nc(O)ncc1F","InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)","pKa1",10.87,"not_stated",,"O","Uncertain","W11",,,"pyrimidine, 4-amino-5-fluoro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5905","Nc1cc(F)nc(O)n1","InChI=1S/C4H4FN3O/c5-2-1-3(6)8-4(9)7-2/h1H,(H3,6,7,8,9)","pKaH1",1.5,"not_stated",,"O","Uncertain","W11",,,"pyrimidine, 4-amino-6-fluoro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5905","Nc1cc(F)nc(O)n1","InChI=1S/C4H4FN3O/c5-2-1-3(6)8-4(9)7-2/h1H,(H3,6,7,8,9)","pKa1",9.05,"not_stated",,"O","Uncertain","W11",,,"pyrimidine, 4-amino-6-fluoro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5906","Nc1ncc(-c2ccc(F)cc2)cn1","InChI=1S/C10H8FN3/c11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8/h1-6H,(H2,12,13,14)","pKaH1",3.25,20,"I=0.01, ""practical' constant","O5","Approximate","B76b",,,"pyrimidine, 2-amino-5-(4-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5907","Nc1ncncc1NC=O","InChI=1S/C5H6N4O/c6-5-4(9-3-10)1-7-2-8-5/h1-3H,(H,9,10)(H2,6,7,8)","pKaH1",4.4,20,"I=0.01","O5","Approximate","B83",,,"pyrimidine, 4-amino-5-formamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5908","Nc1nc(O)ncc1NC=O","InChI=1S/C5H6N4O2/c6-4-3(8-2-10)1-7-5(11)9-4/h1-2H,(H,8,10)(H3,6,7,9,11)","pKaH1",3.5,20,"C=0.02M","E3bg","Approximate","A6",,,"pyrimidine, 4-amino-5-formamido-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5908","Nc1nc(O)ncc1NC=O","InChI=1S/C5H6N4O2/c6-4-3(8-2-10)1-7-5(11)9-4/h1-2H,(H,8,10)(H3,6,7,9,11)","pKa1",10.92,20,"I=0.01","O5","Approximate","A6",,,"pyrimidine, 4-amino-5-formamido-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5909","Cc1nc(O)nc(N)c1NC=O","InChI=1S/C6H8N4O2/c1-3-4(8-2-11)5(7)10-6(12)9-3/h2H,1H3,(H,8,11)(H3,7,9,10,12)","pKaH1",3.84,20,"C=0.01M","E3bg","Approximate","A6",,,"pyrimidine, 4-amino-5-formamido-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5909","Cc1nc(O)nc(N)c1NC=O","InChI=1S/C6H8N4O2/c1-3-4(8-2-11)5(7)10-6(12)9-3/h2H,1H3,(H,8,11)(H3,7,9,10,12)","pKa1",11.44,20,"I=0.01","O5","Approximate","A6",,,"pyrimidine, 4-amino-5-formamido-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5910","CNc1ncc(NC=O)c(N)n1","InChI=1S/C6H9N5O/c1-8-6-9-2-4(10-3-12)5(7)11-6/h2-3H,1H3,(H,10,12)(H3,7,8,9,11)","pKaH1",6.09,20,"C=0.01M","E3bg","Approximate","B90",,,"pyrimidine, 4-amino-5-formamido-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5911","CSc1ncc(NC=O)c(N)n1","InChI=1S/C6H8N4OS/c1-12-6-8-2-4(9-3-11)5(7)10-6/h2-3H,1H3,(H,9,11)(H2,7,8,10)","pKaH1",3.66,20,"I=0.01","O5","Approximate","B83",,,"pyrimidine, 4-amino-5-formamido-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5912","Cn1c(N)c(C=O)cnc1=N","InChI=1S/C6H8N4O/c1-10-5(7)4(3-11)2-9-6(10)8/h2-3,8H,7H2,1H3","pKaH1",8.45,20,"C=0.005M","E3bg","Approximate","B94",,,"pyrimidine, 4-amino-5-formyl-2,3-dihydro-2-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5913","CN=c1ncc(C=O)c(N)n1C","InChI=1S/C7H10N4O/c1-9-7-10-3-5(4-12)6(8)11(7)2/h3-4H,8H2,1-2H3","pKaH1",8.66,20,"C=0.001M","E3bg","Approximate","B94",,,"pyrimidine, 4-amino-5-formyl-2,3-dihydro-3-methyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5914","Cc1ncc(C=O)c(N)n1","InChI=1S/C6H7N3O/c1-4-8-2-5(3-10)6(7)9-4/h2-3H,1H3,(H2,7,8,9)","pKaH1",4.46,25,,"E3bg","Uncertain","M18",,,"pyrimidine, 4-amino-5-formyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5915","Nc1nc(O)c([N+](=O)[O-])c(NCC=O)n1","InChI=1S/C6H7N5O4/c7-6-9-4(8-1-2-12)3(11(14)15)5(13)10-6/h2H,1H2,(H4,7,8,9,10,13)","pKaH1",2.34,20,"C=0.001M","O5","Approximate","Z10",,,"pyrimidine, 2-amino-4-formylmethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5915","Nc1nc(O)c([N+](=O)[O-])c(NCC=O)n1","InChI=1S/C6H7N5O4/c7-6-9-4(8-1-2-12)3(11(14)15)5(13)10-6/h2H,1H2,(H4,7,8,9,10,13)","pKa1",8.5,20,"C=0.001M","E3bg","Approximate","Z10",,,"pyrimidine, 2-amino-4-formylmethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5916","Cn1c(N)nc(NCC=O)c([N+](=O)[O-])c1=O","InChI=1S/C7H9N5O4/c1-11-6(14)4(12(15)16)5(9-2-3-13)10-7(11)8/h3,9H,2H2,1H3,(H2,8,10)","pKaH1",2.45,20,,"O5","Uncertain","Z10",,,"pyrimidine, 2-amino-4-formylmethylamino-1-methyl-5-nitro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5917","Cn1c(N)nc(NC2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O","InChI=1S/C11H17N5O9/c1-15-9(21)4(16(23)24)8(13-10(15)12)14-11(22)7(20)6(19)5(18)3(2-17)25-11/h3,5-7,14,17-20,22H,2H2,1H3,(H2,12,13)/t3-,5-,6+,7-,11?/m1/s1","pKaH1",-0.89,20,,"O","Uncertain","P27",,,"pyrimidine, 2-amino-4-D-glucopyranosamino-1,6-dihydro-1-methyl-5-nitro-6-oxo-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5918","Cn1c(N)nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O","InChI=1S/C11H17N5O8/c1-15-10(21)4(16(22)23)8(14-11(15)12)13-9-7(20)6(19)5(18)3(2-17)24-9/h3,5-7,9,13,17-20H,2H2,1H3,(H2,12,14)/t3-,5-,6+,7-,9-/m1/s1","pKaH1",-1.29,20,,"O","Uncertain","P26",,,"pyrimidine, 2-amino-4-β-D-glucopyranosylamino-1,6-dihydro-1-methyl-5-nitro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5919","Cc1nc(N)c([N+](=O)[O-])c(NN)n1","InChI=1S/C5H8N6O2/c1-2-8-4(6)3(11(12)13)5(9-2)10-7/h7H2,1H3,(H3,6,8,9,10)","pKaH1",4.03,20,"I=0.01","O5","Approximate","B48",,,"pyrimidine, 4-amino-6-hydrazino-2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5920","NNc1ncnc(N)c1[N+](=O)[O-]","InChI=1S/C4H6N6O2/c5-3-2(10(11)12)4(9-6)8-1-7-3/h1H,6H2,(H3,5,7,8,9)","pKaH1",3.65,20,"I=0.01","O5","Approximate","B48",,,"pyrimidine, 4-amino-6-hydrazino-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5921","Nc1ccnc(O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.68,20,"Extrapolated to I=0","O5","Approximate","C21",,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5921","Nc1ccnc(O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.67,20,"I=0.20, ""practical "" constants","O5","Uncertain","L18",,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5921","Nc1ccnc(O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.64,30,"I=0.20, ""practical "" constants","O5","Uncertain","L18",,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5921","Nc1ccnc(O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKa1",12.3,30,"I=0.20, ""practical "" constants","O5","Uncertain","L18",,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5921","Nc1ccnc(O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.54,40,"I=0.20, ""practical "" constants","O5","Uncertain","L18",,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5921","Nc1ccnc(O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKa1",11.97,40,"I=0.20, ""practical "" constants","O5","Uncertain","L18",,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5921","Nc1ccnc(O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.45,50,"I=0.20, ""practical "" constants","O5","Uncertain","L18",,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5921","Nc1ccnc(O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.91,20,"I=0","E3bg","Uncertain","L18",,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5921","Nc1ccnc(O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.82,30,"I=0","E3bg","Uncertain","L18",,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5921","Nc1ccnc(O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.72,40,"I=0","E3bg","Uncertain","L18",,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5921","Nc1ccnc(O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.62,50,"I=0","E3bg","Uncertain","L18",,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5922","Cc1nc(N)c(C)c(O)n1","InChI=1S/C6H9N3O/c1-3-5(7)8-4(2)9-6(3)10/h1-2H3,(H3,7,8,9,10)","pKaH1",2.63,"not_stated",,"O5","Uncertain","O4",,,"pyrimidine, 4-amino-6-hydroxy-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5922","Cc1nc(N)c(C)c(O)n1","InChI=1S/C6H9N3O/c1-3-5(7)8-4(2)9-6(3)10/h1-2H3,(H3,7,8,9,10)","pKa1",11.41,"not_stated",,"O5","Uncertain","O4",,,"pyrimidine, 4-amino-6-hydroxy-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5923","Nc1cc(O)nc(S)n1","InChI=1S/C4H5N3OS/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)","pKaH1",0.3,"not_stated",,"O5, O6","Uncertain","O4",,,"pyrimidine, 4-amino-6-hydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5923","Nc1cc(O)nc(S)n1","InChI=1S/C4H5N3OS/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)","pKa1",7.25,"not_stated",,"O5, O6","Uncertain","O4",,,"pyrimidine, 4-amino-6-hydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5924","CNc1nc(N)nc(O)c1[N+](=O)[O-]","InChI=1S/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)","pKaH1",-0.37,20,"C=0.001M","O6","Uncertain","Z10",,,"pyrimidine, 2-amino-4-hydroxy-6-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5924","CNc1nc(N)nc(O)c1[N+](=O)[O-]","InChI=1S/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)","pKa1",8.7,20,"C=0.001M","E3bg","Uncertain","Z10",,,"pyrimidine, 2-amino-4-hydroxy-6-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5925","CNc1ccccc1Sc1cnc(N)nc1O","InChI=1S/C11H12N4OS/c1-13-7-4-2-3-5-8(7)17-9-6-14-11(12)15-10(9)16/h2-6,13H,1H3,(H3,12,14,15,16)","pKaH2",2.1,"not_stated",,"O5","Uncertain","R23",,,"pyrimidine, 2-amino-4-hydroxy-5-(2-methylamino)phenylthio-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5925","CNc1ccccc1Sc1cnc(N)nc1O","InChI=1S/C11H12N4OS/c1-13-7-4-2-3-5-8(7)17-9-6-14-11(12)15-10(9)16/h2-6,13H,1H3,(H3,12,14,15,16)","pKaH1",3.6,"not_stated",,"O5","Uncertain","R23",,,"pyrimidine, 2-amino-4-hydroxy-5-(2-methylamino)phenylthio-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5925","CNc1ccccc1Sc1cnc(N)nc1O","InChI=1S/C11H12N4OS/c1-13-7-4-2-3-5-8(7)17-9-6-14-11(12)15-10(9)16/h2-6,13H,1H3,(H3,12,14,15,16)","pKa1",8.7,"not_stated",,"O5","Uncertain","R23",,,"pyrimidine, 2-amino-4-hydroxy-5-(2-methylamino)phenylthio-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp5926","CNc1nc(N)nc(O)c1NC(=O)C(F)(F)F","InChI=1S/C7H8F3N5O2/c1-12-3-2(4(16)15-6(11)14-3)13-5(17)7(8,9)10/h1H3,(H,13,17)(H4,11,12,14,15,16)","pKaH1",1.53,20,,"O6","Uncertain","P35",,,"pyrimidine, 2-amino-6-hydroxy-4-methylamino-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5926","CNc1nc(N)nc(O)c1NC(=O)C(F)(F)F","InChI=1S/C7H8F3N5O2/c1-12-3-2(4(16)15-6(11)14-3)13-5(17)7(8,9)10/h1H3,(H,13,17)(H4,11,12,14,15,16)","pKa1",10.3,20,,"O5","Approximate","P35",,,"pyrimidine, 2-amino-6-hydroxy-4-methylamino-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20 (assumed)", +"perrin_supp5927","Cc1cccc(Sc2cnc(N)nc2O)c1","InChI=1S/C11H11N3OS/c1-7-3-2-4-8(5-7)16-9-6-13-11(12)14-10(9)15/h2-6H,1H3,(H3,12,13,14,15)","pKaH1",4.18,"not_stated",,"O5","Uncertain","G7",,,"pyrimidine, 2-amino-4-hydroxy-5-(3-methyl)anilino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5929","Nc1ncc(Sc2ccccc2)c(O)n1","InChI=1S/C10H9N3OS/c11-10-12-6-8(9(14)13-10)15-7-4-2-1-3-5-7/h1-6H,(H3,11,12,13,14)","pKaH1",2.88,"not_stated","Insufficient details","O5","Uncertain","R23",,,"pyrimidine, 2-amino-4-hydroxy-5-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5929","Nc1ncc(Sc2ccccc2)c(O)n1","InChI=1S/C10H9N3OS/c11-10-12-6-8(9(14)13-10)15-7-4-2-1-3-5-7/h1-6H,(H3,11,12,13,14)","pKa1",8.52,"not_stated","Insufficient details","O5","Uncertain","R23",,,"pyrimidine, 2-amino-4-hydroxy-5-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5931","Nc1ncc(I)cn1","InChI=1S/C4H4IN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)","pKaH1",2.2,20,"Ho scale, aq. HCl solutions","O6","Approximate","B95",,,"pyrimidine, 2-amino-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5932","Nc1nccc(S)n1","InChI=1S/C4H5N3S/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)","pKaH1",2.83,20,"C=0.01M","E3bg","Approximate","B103",,,"pyrimidine, 2-amino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5932","Nc1nccc(S)n1","InChI=1S/C4H5N3S/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)","pKa1",8.05,20,"C=0.005M","E3bg","Uncertain","B103",,,"pyrimidine, 2-amino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20 (assumed)", +"perrin_supp5933","Nc1cc(S)ncn1","InChI=1S/C4H5N3S/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)","pKaH1",-0.24,20,"Ho scale","O6","Uncertain","B97",,,"pyrimidine, 4-amino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5933","Nc1cc(S)ncn1","InChI=1S/C4H5N3S/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)","pKa1",9.25,20,"C=0.005M","E3bg","Approximate","B97",,,"pyrimidine, 4-amino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5934","CNc1nc(S)nc(C)c1N","InChI=1S/C6H10N4S/c1-3-4(7)5(8-2)10-6(11)9-3/h7H2,1-2H3,(H2,8,9,10,11)","pKaH1",2.99,20,"I=0.01","O5","Approximate","B83",,,"pyrimidine, 5-amino-2-mercapto-4-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5934","CNc1nc(S)nc(C)c1N","InChI=1S/C6H10N4S/c1-3-4(7)5(8-2)10-6(11)9-3/h7H2,1-2H3,(H2,8,9,10,11)","pKa1",11.55,20,"I=0.01","O5","Approximate","B83",,,"pyrimidine, 5-amino-2-mercapto-4-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5935","CNc1nc(C)nc(S)c1N","InChI=1S/C6H10N4S/c1-3-9-5(8-2)4(7)6(11)10-3/h7H2,1-2H3,(H2,8,9,10,11)","pKaH1",2.77,20,"I=0.01","O5","Approximate","B83",,,"pyrimidine, 5-amino-4-mercapto-2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5935","CNc1nc(C)nc(S)c1N","InChI=1S/C6H10N4S/c1-3-9-5(8-2)4(7)6(11)10-3/h7H2,1-2H3,(H2,8,9,10,11)","pKa1",10.49,20,"I=0.01","O5","Approximate","B83",,,"pyrimidine, 5-amino-4-mercapto-2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5936","COc1ccnc(N)n1","InChI=1S/C5H7N3O/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)","pKaH1",5.51,20,"C=0.005M","E3bg","Approximate","B103",,,"pyrimidine, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5937","COc1nccc(N)n1","InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)","pKaH1",5.3,20,"No details","O5","Uncertain","B93",,,"pyrimidine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5937","COc1nccc(N)n1","InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)","pKaH1",5.3,,"No details",,"Uncertain","W12",,,"pyrimidine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp5938","COc1ncncc1N","InChI=1S/C5H7N3O/c1-9-5-4(6)2-7-3-8-5/h2-3H,6H2,1H3","pKaH1",4.22,20,"I=0.01","O5","Approximate","B91",,,"pyrimidine, 5-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5939","COc1cc(N)nc(C)n1","InChI=1S/C6H9N3O/c1-4-8-5(7)3-6(9-4)10-2/h3H,1-2H3,(H2,7,8,9)","pKaH1",4.42,,,,,"S9",,,"pyrimidine, 4-amino-6-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5940","COc1ccc(-c2cnc(N)nc2)cc1","InChI=1S/C11H11N3O/c1-15-10-4-2-8(3-5-10)9-6-13-11(12)14-7-9/h2-7H,1H3,(H2,12,13,14)","pKaH1",3.32,20,"I=0.01, “practical” constant","O5","Approximate","B76b",,,"pyrimidine, 2-amino-5-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5941","Cc1nccc(N)n1","InChI=1S/C5H7N3/c1-4-7-3-2-5(6)8-4/h2-3H,1H3,(H2,6,7,8)","pKaH1",6.53,25,,"E3bg","Uncertain","M18",,,"pyrimidine, 4-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5941","Cc1nccc(N)n1","InChI=1S/C5H7N3/c1-4-7-3-2-5(6)8-4/h2-3H,1H3,(H2,6,7,8)","pKaH1",5.89,,,,,"S9",,,"pyrimidine, 4-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5942","Cc1cc(N)ncn1","InChI=1S/C5H7N3/c1-4-2-5(6)8-3-7-4/h2-3H,1H3,(H2,6,7,8)","pKaH1",5.5,,,,,"S9",,,"pyrimidine, 4-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5943","CNc1ccnc(N)n1","InChI=1S/C5H8N4/c1-7-4-2-3-8-5(6)9-4/h2-3H,1H3,(H3,6,7,8,9)","pKaH1",7.75,20,"C=0.005M","E3bg","Approximate","B101",,,"pyrimidine, 2-amino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5944","CNc1nc(C)nc(NC)c1N","InChI=1S/C7H13N5/c1-4-11-6(9-2)5(8)7(10-3)12-4/h8H2,1-3H3,(H2,9,10,11,12)","pKaH1",6.89,20,"C=0.01M","E3bg","Approximate","B90",,,"pyrimidine, 5-amino-2-methyl-4,6-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5945","CNc1c(C)ncnc1N","InChI=1S/C6H10N4/c1-4-5(8-2)6(7)10-3-9-4/h3,8H,1-2H3,(H2,7,9,10)","pKaH1",6.07,20,"I=0.01","O5","Approximate","B83",,,"pyrimidine, 4-amino-6-methyl-5-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5946","CNc1nc(C)ncc1N","InChI=1S/C6H10N4/c1-4-9-3-5(7)6(8-2)10-4/h3H,7H2,1-2H3,(H,8,9,10)","pKaH1",7.4,20,"I=0.01","O5","Approximate","B83",,,"pyrimidine, 5-amino-2-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5947","CNc1ncnc(C)c1N","InChI=1S/C6H10N4/c1-4-5(7)6(8-2)10-3-9-4/h3H,7H2,1-2H3,(H,8,9,10)","pKaH1",6.77,20,"I=0.01","O5","Approximate","B83",,,"pyrimidine, 5-amino-4-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5948","CNc1c(C)nc(SC)nc1N","InChI=1S/C7H12N4S/c1-4-5(9-2)6(8)11-7(10-4)12-3/h9H,1-3H3,(H2,8,10,11)","pKaH1",5.36,20,"I=0.01","O5","Approximate","B83",,,"pyrimidine, 4-amino-6-methyl-5-methylamino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5949","CNc1nc(C)nc(SC)c1N","InChI=1S/C7H12N4S/c1-4-10-6(9-2)5(8)7(11-4)12-3/h8H2,1-3H3,(H,9,10,11)","pKaH1",5.97,20,"I=0.01","O5","Approximate","B83",,,"pyrimidine, 5-amino-2-methyl-4-methylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5950","CC(=O)Nc1c(C)ncnc1N","InChI=1S/C7H10N4O/c1-4-6(11-5(2)12)7(8)10-3-9-4/h3H,1-2H3,(H,11,12)(H2,8,9,10)","pKaH1",4.52,20,"I=0.01","O5","Approximate","B83",,,"pyrimidine, 4-amino-6-methyl-5-methylformamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5951","CSc1nc(C)c(NC(C)=O)c(N)n1","InChI=1S/C8H12N4OS/c1-4-6(11-5(2)13)7(9)12-8(10-4)14-3/h1-3H3,(H,11,13)(H2,9,10,12)","pKaH1",3.97,20,"I=0.01","O5","Approximate","B83",,,"pyrimidine, 4-amino-6-methyl-5-methylformamido-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5952","Cc1ncc([N+](=O)[O-])c(N)n1","InChI=1S/C5H6N4O2/c1-3-7-2-4(9(10)11)5(6)8-3/h2H,1H3,(H2,6,7,8)","pKaH1",2.67,20,"I=0.01","O5","Approximate","B48",,,"pyrimidine, 4-amino-2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5953","CN(N=O)c1cncnc1N","InChI=1S/C5H7N5O/c1-10(9-11)4-2-7-3-8-5(4)6/h2-3H,1H3,(H2,6,7,8)","pKaH1",3.64,20,"I=0.01","O5","Approximate","A5",,,"pyrimidine, 4-amino-5-methylnitrosamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5954","CSc1ccnc(N)n1","InChI=1S/C5H7N3S/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)","pKaH1",4.73,20,"C=0.005M","E3bg","Approximate","B103",,,"pyrimidine, 2-amino-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5955","CSc1nccc(N)n1","InChI=1S/C5H7N3S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)","pKaH1",4.89,20,"C=0.005M","E3bg","Uncertain","B103",,,"pyrimidine, 4-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5956","CSc1cc(N)ncn1","InChI=1S/C5H7N3S/c1-9-5-2-4(6)7-3-8-5/h2-3H,1H3,(H2,6,7,8)","pKaH1",3.94,20,"C=0.005M","E3bg","Approximate","B97",,,"pyrimidine, 4-amino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5957","Nc1ncc([N+](=O)[O-])cn1","InChI=1S/C4H4N4O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H,(H2,5,6,7)","pKaH1",0.32,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","B38",,,"pyrimidine, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5957","Nc1ncc([N+](=O)[O-])cn1","InChI=1S/C4H4N4O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H,(H2,5,6,7)","pKaH2",-8.4,"not_stated","In aq. H2SO4 solutions","O6","Uncertain","B38",,,"pyrimidine, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5958","Nc1ncncc1[N+](=O)[O-]","InChI=1S/C4H4N4O2/c5-4-3(8(9)10)1-6-2-7-4/h1-2H,(H2,5,6,7)","pKaH1",1.98,20,"Ho scale, aq. HCl solutions","O6","Approximate","B48",,,"pyrimidine, 4-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5959","Nc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1","InChI=1S/C10H8N4O2/c11-10-12-5-8(6-13-10)7-1-3-9(4-2-7)14(15)16/h1-6H,(H2,11,12,13)","pKaH1",2.7,20,"I=0.01, “practical” constant","O5","Approximate","B76b",,,"pyrimidine, 2-amino-5-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5960","Nc1nc(C=Cc2ccccc2)ncc1[N+](=O)[O-]","InChI=1S/C12H10N4O2/c13-12-10(16(17)18)8-14-11(15-12)7-6-9-4-2-1-3-5-9/h1-8H,(H2,13,14,15)","pKaH1",2.3,20,"I=0.01","O5","Approximate","B48",,,"pyrimidine, 4-amino-5-nitro-2-styryl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5961","Nc1ncc(-c2ccccc2)cn1","InChI=1S/C10H9N3/c11-10-12-6-9(7-13-10)8-4-2-1-3-5-8/h1-7H,(H2,11,12,13)","pKaH1",3.32,20,"I=0.01, “practical” constant","O5","Approximate","B76b",,,"pyrimidine, 2-amino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5962","Cn1cc(-c2ccc(N)cc2)cnc1=N","InChI=1S/C11H12N4/c1-15-7-9(6-14-11(15)13)8-2-4-10(12)5-3-8/h2-7,13H,12H2,1H3","pKaH1",10.97,20,"I=0.01, “practical” constants","O5","Approximate","B76b",,,"pyrimidine, 5-(4-aminophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5962","Cn1cc(-c2ccc(N)cc2)cnc1=N","InChI=1S/C11H12N4/c1-15-7-9(6-14-11(15)13)8-2-4-10(12)5-3-8/h2-7,13H,12H2,1H3","pKaH2",3.41,20,"I=0.01, “practical” constants","O5","Approximate","B76b",,,"pyrimidine, 5-(4-aminophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5963","Cc1nc(=N)n(C)c(C)c1-c1ccc(N)cc1","InChI=1S/C13H16N4/c1-8-12(9(2)17(3)13(15)16-8)10-4-6-11(14)7-5-10/h4-7,15H,14H2,1-3H3","pKaH1",11.71,20,"C=10-4M I=0.01","O5","Approximate","B76a",,,"pyrimidine, 5-(4-aminophenyl)-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5963","Cc1nc(=N)n(C)c(C)c1-c1ccc(N)cc1","InChI=1S/C13H16N4/c1-8-12(9(2)17(3)13(15)16-8)10-4-6-11(14)7-5-10/h4-7,15H,14H2,1-3H3","pKaH2",3.64,20,"C=10-4M I=0.01","O5","Approximate","B76a",,,"pyrimidine, 5-(4-aminophenyl)-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5964","Cn1cc(-c2ccc(N)cc2)cnc1=O","InChI=1S/C11H11N3O/c1-14-7-9(6-13-11(14)15)8-2-4-10(12)5-3-8/h2-7H,12H2,1H3","pKaH1",3.91,20,"I=0.01","O5","Approximate","B92",,,"pyrimidine, 5-p-aminophenyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5964","Cn1cc(-c2ccc(N)cc2)cnc1=O","InChI=1S/C11H11N3O/c1-14-7-9(6-13-11(14)15)8-2-4-10(12)5-3-8/h2-7H,12H2,1H3","pKaH2",1.82,20,"Ho scale, aq. HCl solutions","O6","Uncertain","B92",,,"pyrimidine, 5-p-aminophenyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5965","CNc1nc(C)c(-c2ccc(N)cc2)c(C)n1","InChI=1S/C13H16N4/c1-8-12(9(2)17-13(15-3)16-8)10-4-6-11(14)7-5-10/h4-7H,14H2,1-3H3,(H,15,16,17)","pKaH1",5.29,20,"C=10-4M, I=0.01, corrected for pK overlap","O5","Approximate","B76a",,,"pyrimidine, 5-(4-aminophenyl)-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5965","CNc1nc(C)c(-c2ccc(N)cc2)c(C)n1","InChI=1S/C13H16N4/c1-8-12(9(2)17-13(15-3)16-8)10-4-6-11(14)7-5-10/h4-7H,14H2,1-3H3,(H,15,16,17)","pKaH2",3.77,20,"C=10-4M, I=0.01, corrected for pK overlap","O5","Approximate","B76a",,,"pyrimidine, 5-(4-aminophenyl)-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5966","COc1ncc(-c2ccc(N)cc2)cn1","InChI=1S/C11H11N3O/c1-15-11-13-6-9(7-14-11)8-2-4-10(12)5-3-8/h2-7H,12H2,1H3","pKaH1",4.02,20,"I=0.01","O5","Approximate","B92",,,"pyrimidine, 5-p-aminophenyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5966","COc1ncc(-c2ccc(N)cc2)cn1","InChI=1S/C11H11N3O/c1-15-11-13-6-9(7-14-11)8-2-4-10(12)5-3-8/h2-7H,12H2,1H3","pKaH2",0.37,20,"Ho scale, aq. HCl solutions","O6","Approximate","B92",,,"pyrimidine, 5-p-aminophenyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5967","CNc1ncc(-c2ccc(N)cc2)cn1","InChI=1S/C11H12N4/c1-13-11-14-6-9(7-15-11)8-2-4-10(12)5-3-8/h2-7H,12H2,1H3,(H,13,14,15)","pKaH1",4.25,20,"I=0.01, “practical” constants, corrected for pK overlap","O5","Approximate","B76b",,,"pyrimidine, 5-(4-aminophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5967","CNc1ncc(-c2ccc(N)cc2)cn1","InChI=1S/C11H12N4/c1-13-11-14-6-9(7-15-11)8-2-4-10(12)5-3-8/h2-7H,12H2,1H3,(H,13,14,15)","pKaH2",2.99,20,"I=0.01, “practical” constants, corrected for pK overlap","O5","Approximate","B76b",,,"pyrimidine, 5-(4-aminophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5968","Nc1ccccc1Sc1cnc(O)nc1O","InChI=1S/C10H9N3O2S/c11-6-3-1-2-4-7(6)16-8-5-12-10(15)13-9(8)14/h1-5H,11H2,(H2,12,13,14,15)","pKaH1",2.99,"not_stated",,"O5","Uncertain","R23",,,"pyrimidine, 5-(2-amino)phenylthio-2,4-dihydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp5968","Nc1ccccc1Sc1cnc(O)nc1O","InChI=1S/C10H9N3O2S/c11-6-3-1-2-4-7(6)16-8-5-12-10(15)13-9(8)14/h1-5H,11H2,(H2,12,13,14,15)","pKa1",8.3,"not_stated",,"O5","Uncertain","R23",,,"pyrimidine, 5-(2-amino)phenylthio-2,4-dihydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp5969","Nc1cc(N2CCCCC2)ncn1","InChI=1S/C9H14N4/c10-8-6-9(12-7-11-8)13-4-2-1-3-5-13/h6-7H,1-5H2,(H2,10,11,12)","pKaH1",5.85,,,,,"S9",,,"pyrimidine, 4-amino-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5970","NC1CN=CNC1","InChI=1S/C4H9N3/c5-4-1-6-3-7-2-4/h3-4H,1-2,5H2,(H,6,7)","pKaH1",">12",20,"I=0.01","O6",,"E22",,,"pyrimidine, 5-amino-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5970","NC1CN=CNC1","InChI=1S/C4H9N3/c5-4-1-6-3-7-2-4/h3-4H,1-2,5H2,(H,6,7)","pKaH2",5.89,20,"I=0.01","O5","Approximate","E22",,,"pyrimidine, 5-amino-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5971","CN1C=CC(N)N(C)C1=O","InChI=1S/C6H11N3O/c1-8-4-3-5(7)9(2)6(8)10/h3-5H,7H2,1-2H3","pKaH1",4.25,,"No details",,"Uncertain","W12",,,"pyrimidine, 4-amino-1,2,3,4-tetrahydro-1,3-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5972","Nc1c(NCCO)[nH]c(=O)[nH]c1=O","InChI=1S/C6H10N4O3/c7-3-4(8-1-2-11)9-6(13)10-5(3)12/h11H,1-2,7H2,(H3,8,9,10,12,13)","pKaH1",4.13,20,"C=6x10-5M, as sulphate, aqueous solutions unstable","O5","Uncertain","B20",,,"pyrimidine, 5-amino-1,2,3,4-tetrahydro-6-(β-hydroxyethylamino)2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"aqueous" +"perrin_supp5973","NC1=NC(=O)CCN1","InChI=1S/C4H7N3O/c5-4-6-2-1-3(8)7-4/h1-2H2,(H3,5,6,7,8)","pKaH1",7.05,,"No details",,"Uncertain","G25",,,"pyrimidine, 2-amino-3,4,5,6-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5974","Cc1ccc(-c2cnc(N)nc2)cc1","InChI=1S/C11H11N3/c1-8-2-4-9(5-3-8)10-6-13-11(12)14-7-10/h2-7H,1H3,(H2,12,13,14)","pKaH1",3.34,20,"I=0.01, “practical” constant","O5","Approximate","B76b",,,"pyrimidine, 2-amino-5-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5975","Nc1ccnc(C(F)(F)F)n1","InChI=1S/C5H4F3N3/c6-5(7,8)4-10-2-1-3(9)11-4/h1-2H,(H2,9,10,11)","pKaH1",1.39,,"No details","O","Uncertain","B31",,,"pyrimidine, 4-amino-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5976","Cn1cc(Nc2ccccc2)cnc1=N","InChI=1S/C11H12N4/c1-15-8-10(7-13-11(15)12)14-9-5-3-2-4-6-9/h2-8,12,14H,1H3","pKaH1",10.97,20,"C=7x10 M, as hydriodide, I=0.01","O5","Uncertain","B78",,,"pyrimidine, 5-(p-anilino)-1,2-dihydro-2-imino-1-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5977","O=C(Nc1ncccn1)c1ccccc1","InChI=1S/C11H9N3O/c15-10(9-5-2-1-3-6-9)14-11-12-7-4-8-13-11/h1-8H,(H,12,13,14,15)","pKaH1",1.56,20,"Ho scale","O6","Approximate","E22",,,"pyrimidine, 2-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5977","O=C(Nc1ncccn1)c1ccccc1","InChI=1S/C11H9N3O/c15-10(9-5-2-1-3-6-9)14-11-12-7-4-8-13-11/h1-8H,(H,12,13,14,15)","pKa1",11.2,20,"I=0.01","O5","Approximate","E22",,,"pyrimidine, 2-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5978","O=C(NC1=NCCCN1)c1ccccc1","InChI=1S/C11H13N3O/c15-10(9-5-2-1-3-6-9)14-11-12-7-4-8-13-11/h1-3,5-6H,4,7-8H2,(H2,12,13,14,15)","pKaH1",7.12,20,"I=0.01","O5","Approximate","E22",,,"pyrimidine, 2-benzamido-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5979","c1ccc(CNc2ncccn2)cc1","InChI=1S/C11H11N3/c1-2-5-10(6-3-1)9-14-11-12-7-4-8-13-11/h1-8H,9H2,(H,12,13,14)","pKaH1",3.55,20,"C=0.001M","E3bg","Approximate","B88",,,"pyrimidine, 2-benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5980","c1ccc(CN=c2ncccn2Cc2ccccc2)cc1","InChI=1S/C18H17N3/c1-3-8-16(9-4-1)14-20-18-19-12-7-13-21(18)15-17-10-5-2-6-11-17/h1-13H,14-15H2","pKaH1",10.55,20,"I=0.01","O5","Approximate","B88",,,"pyrimidine, 1-benzyl-2-benzylimino-1,2-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5981","NNc1nc(Cc2ccccc2)nc(NN)c1[N+](=O)[O-]","InChI=1S/C11H13N7O2/c12-16-10-9(18(19)20)11(17-13)15-8(14-10)6-7-4-2-1-3-5-7/h1-5H,6,12-13H2,(H2,14,15,16,17)","pKaH1",4.06,20,"I=0.01","O5","Approximate","B48",,,"pyrimidine, 2-benzyl-4,6-dihydrazino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5982","N=c1ncccn1Cc1ccccc1","InChI=1S/C11H11N3/c12-11-13-7-4-8-14(11)9-10-5-2-1-3-6-10/h1-8,12H,9H2","pKaH1",10.11,20,"I=0.01","O5","Approximate","B95",,,"pyrimidine, 1-benzyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5983","CC(C)N=c1ncccn1Cc1ccccc1","InChI=1S/C14H17N3/c1-12(2)16-14-15-9-6-10-17(14)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3","pKaH1",11.5,20,"I=0.01","O5","Approximate","B88",,,"pyrimidine, 1-benzyl-1,2-dihydro-2-isopropylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5984","CN=c1ncccn1Cc1ccccc1","InChI=1S/C12H13N3/c1-13-12-14-8-5-9-15(12)10-11-6-3-2-4-7-11/h2-9H,10H2,1H3","pKaH1",11.12,20,"I=0.01","O5","Approximate","B88",,,"pyrimidine, 1-benzyl-1,2-dihydro-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5985","CC(C)n1cccnc1=NCc1ccccc1","InChI=1S/C14H17N3/c1-12(2)17-10-6-9-15-14(17)16-11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3","pKaH1",11.16,20,"I=0.01","O5","Approximate","B88",,,"pyrimidine, 2-benzylimino-1,2-dihydro-1-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5986","Cn1cccnc1=NCc1ccccc1","InChI=1S/C12H13N3/c1-15-9-5-8-13-12(15)14-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3","pKaH1",11.12,20,"I=0.01","O5","Approximate","B88",,,"pyrimidine, 2-benzylimino-1,2-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5987","O=[N+]([O-])c1cnc(Cc2ccccc2)nc1","InChI=1S/C11H9N3O2/c15-14(16)10-7-12-11(13-8-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2","pKaH1",0.51,20,"aq. HCl solutions","O6","Approximate","B49",,,"pyrimidine, 2-benzyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5988","Cc1cc(C)n(OCc2ccccc2)c(=O)n1","InChI=1S/C13H14N2O2/c1-10-8-11(2)15(13(16)14-10)17-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3","pKaH1",3.1,30,"I=0.1(NaCl), ""mixed"" constant","E3dg","Uncertain","Z11",,,"pyrimidine, 1-benzyloxy-1,2-dihydro-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5989","Cc1nc(O)nc(O)c1N(CCCl)CCCl","InChI=1S/C9H13Cl2N3O2/c1-6-7(8(15)13-9(16)12-6)14(4-2-10)5-3-11/h2-5H2,1H3,(H2,12,13,15,16)","pKb1",10.3,10.3,,"E",,"E25",,,"pyrimidine, 5-[bis(2-chloroethyl)]amino-2,4-dihydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp5989","Cc1nc(O)nc(O)c1N(CCCl)CCCl","InChI=1S/C9H13Cl2N3O2/c1-6-7(8(15)13-9(16)12-6)14(4-2-10)5-3-11/h2-5H2,1H3,(H2,12,13,15,16)","pKb2",12.2,10.3,,"E",,"E25",,,"pyrimidine, 5-[bis(2-chloroethyl)]amino-2,4-dihydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp5990","CN(C)c1ccnc(N(C)C)n1","InChI=1S/C8H14N4/c1-11(2)7-5-6-9-8(10-7)12(3)4/h5-6H,1-4H3","pKaH1",8.16,20,"C=0.005M","E3bg","Uncertain","B101",,,"pyrimidine, 2.4-bisdimethylamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp5991","CN(C)c1nc(O)c([N+](=O)[O-])c(N(C)C)n1","InChI=1S/C8H13N5O3/c1-11(2)6-5(13(15)16)7(14)10-8(9-6)12(3)4/h1-4H3,(H,9,10,14)","pKaH1",-1.59,20,,"O6","Uncertain","Z10",,,"pyrimidine, 2,4-bisdimethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5991","CN(C)c1nc(O)c([N+](=O)[O-])c(N(C)C)n1","InChI=1S/C8H13N5O3/c1-11(2)6-5(13(15)16)7(14)10-8(9-6)12(3)4/h1-4H3,(H,9,10,14)","pKa1",8.52,20,,"O5","Uncertain","Z10",,,"pyrimidine, 2,4-bisdimethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5992","CCNc1ncnc(O)c1NCC","InChI=1S/C8H14N4O/c1-3-9-6-7(10-4-2)11-5-12-8(6)13/h5,9H,3-4H2,1-2H3,(H2,10,11,12,13)","pKaH1",4.83,20,,,,"S58",,,"pyrimidine, 4,5-bisethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5992","CCNc1ncnc(O)c1NCC","InChI=1S/C8H14N4O/c1-3-9-6-7(10-4-2)11-5-12-8(6)13/h5,9H,3-4H2,1-2H3,(H2,10,11,12,13)","pKa1",10.05,20,,,,"S58",,,"pyrimidine, 4,5-bisethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5993","CNc1nc(SC)nc(NC)c1[N+](=O)[O-]","InChI=1S/C7H11N5O2S/c1-8-5-4(12(13)14)6(9-2)11-7(10-5)15-3/h1-3H3,(H2,8,9,10,11)","pKaH1",1.55,20,,"O6","Approximate","B90",,,"pyrimidine, 4,6-bismethylamino-2-methylthio-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5994","CNc1ncnc(NC)c1[N+](=O)[O-]","InChI=1S/C6H9N5O2/c1-7-5-4(11(12)13)6(8-2)10-3-9-5/h3H,1-2H3,(H2,7,8,9,10)","pKaH1",2.52,20,,"O5","Approximate","B90",,,"pyrimidine, 4,6-bismethylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5995","CSc1cc(SC)ncn1","InChI=1S/C6H8N2S2/c1-9-5-3-6(10-2)8-4-7-5/h3-4H,1-2H3","pKaH1",1.56,21,"4% ethanol","O5","Uncertain","S50",,,"pyrimidine, 4,6-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"4% ethanol" +"perrin_supp5995","CSc1cc(SC)ncn1","InChI=1S/C6H8N2S2/c1-9-5-3-6(10-2)8-4-7-5/h3-4H,1-2H3","pKaH2",-5.6,21,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","S50",,,"pyrimidine, 4,6-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp5996","Brc1ncccn1","InChI=1S/C4H3BrN2/c5-4-6-2-1-3-7-4/h1-3H","pKaH1",-1.63,20,"C=7x10-5M, in aq. HCl solutions","O6","Uncertain","B73",,,"pyrimidine, 2-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp5997","C=C(Br)C=CC1(C(C)C)C(=O)N(CCN2CCOCC2)C(=O)N=C1O","InChI=1S/C17H24BrN3O4/c1-12(2)17(5-4-13(3)18)14(22)19-16(24)21(15(17)23)7-6-20-8-10-25-11-9-20/h4-5,12H,3,6-11H2,1-2H3,(H,19,22,24)","pKaH1",4.98,20,"C=0.001M","E3bg","Approximate","M14",,,"pyrimidine, 5-(3-bromobutadienyl)-1,2,5,6-tetrahydro-4-hydroxy-5-isopropyl-1-(2-morpholinoethyl)-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5997","C=C(Br)C=CC1(C(C)C)C(=O)N(CCN2CCOCC2)C(=O)N=C1O","InChI=1S/C17H24BrN3O4/c1-12(2)17(5-4-13(3)18)14(22)19-16(24)21(15(17)23)7-6-20-8-10-25-11-9-20/h4-5,12H,3,6-11H2,1-2H3,(H,19,22,24)","pKa1",8.64,20,"C=0.001M","E3bg","Approximate","M14",,,"pyrimidine, 5-(3-bromobutadienyl)-1,2,5,6-tetrahydro-4-hydroxy-5-isopropyl-1-(2-morpholinoethyl)-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp5998","CCCCNc1ncc(Br)cn1","InChI=1S/C8H12BrN3/c1-2-3-4-10-8-11-5-7(9)6-12-8/h5-6H,2-4H2,1H3,(H,10,11,12)","pKaH1",2.19,20,"Ho scale and I=0.01 buffers","O5, O6","Approximate","B85",,,"pyrimidine, 5-bromo-2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp5999","CC(C)(C)Nc1ncc(Br)cn1","InChI=1S/C8H12BrN3/c1-8(2,3)12-7-10-4-6(9)5-11-7/h4-5H,1-3H3,(H,10,11,12)","pKaH1",2.12,20,"Ho scale and I=0.01 buffers","O5, O6","Approximate","B85",,,"pyrimidine, 5-bromo-2-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6000","CCCCNc1ncncc1Br","InChI=1S/C8H12BrN3/c1-2-3-4-11-8-7(9)5-10-6-12-8/h5-6H,2-4H2,1H3,(H,10,11,12)","pKaH1",4.44,20,"I=0.01","O5","Approximate","B85",,,"pyrimidine, 5-bromo-4-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6001","CC(C)(C)Nc1ncncc1Br","InChI=1S/C8H12BrN3/c1-8(2,3)12-7-6(9)4-10-5-11-7/h4-5H,1-3H3,(H,10,11,12)","pKaH1",4.64,20,"I=0.01","O5","Approximate","B85",,,"pyrimidine, 5-bromo-4-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6002","Cn1cc(Br)c(C(C)(C)C)nc1=N","InChI=1S/C9H14BrN3/c1-9(2,3)7-6(10)5-13(4)8(11)12-7/h5,11H,1-4H3","pKaH1",11.17,20,,"O5","Approximate","B96",,,"pyrimidine, 5-bromo-4-t-butyl-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6004","Cc1nc(=N)n(C)cc1Br","InChI=1S/C6H8BrN3/c1-4-5(7)3-10(2)6(8)9-4/h3,8H,1-2H3","pKaH1",10.28,20,"I=0.01","O5","Approximate","B96",,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6005","Cn1cc(Br)cnc1=N","InChI=1S/C5H6BrN3/c1-9-3-4(6)2-8-5(9)7/h2-3,7H,1H3","pKaH1",10.41,10,"""Practical constant, I=0.1(NaCl)","O5","Approximate","P20",,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6005","Cn1cc(Br)cnc1=N","InChI=1S/C5H6BrN3/c1-9-3-4(6)2-8-5(9)7/h2-3,7H,1H3","pKaH1",10.12,20,"""Practical' constant, I=0.1(NaCl)","O5","Approximate","P20",,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6005","Cn1cc(Br)cnc1=N","InChI=1S/C5H6BrN3/c1-9-3-4(6)2-8-5(9)7/h2-3,7H,1H3","pKaH1",9.97,20,"Extrapolated to I=0","O5","Approximate","P20",,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6006","Cc1nc(=N)n(C)c(C)c1Br","InChI=1S/C7H10BrN3/c1-4-6(8)5(2)11(3)7(9)10-4/h9H,1-3H3","pKaH1",11,20,"I=0.01","O5","Uncertain","B88",,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6007","CN=c1ncc(Br)cn1C","InChI=1S/C6H8BrN3/c1-8-6-9-3-5(7)4-10(6)2/h3-4H,1-2H3","pKaH1",10.62,20,"I=0.01","O5","Approximate","B101",,,"pyrimidine, 5-bromo-1,2-dihydro-1-methyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6008","Cn1cc(Br)cnc1=O","InChI=1S/C5H5BrN2O/c1-8-3-4(6)2-7-5(8)9/h2-3H,1H3","pKaH1",0.55,20,"Ho scale, aq. HCl solutions","O6","Approximate","B91",,,"pyrimidine, 5-bromo-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6009","Cn1cncc(Br)c1=O","InChI=1S/C5H5BrN2O/c1-8-3-7-2-4(6)5(8)9/h2-3H,1H3","pKaH1",0.14,20,"Ho scale, aq. HCl solutions","O6","Uncertain","B91",,,"pyrimidine, 5-bromo-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6010","CNc1nc(N(C)C)ncc1Br","InChI=1S/C7H11BrN4/c1-9-6-5(8)4-10-7(11-6)12(2)3/h4H,1-3H3,(H,9,10,11)","pKaH1",6.47,20,"C=0.005M","E3bg","Uncertain","B101",,,"pyrimidine, 5-bromo-2-dimethylamino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6011","CNc1ncc(Br)c(N(C)C)n1","InChI=1S/C7H11BrN4/c1-9-7-10-4-5(8)6(11-7)12(2)3/h4H,1-3H3,(H,9,10,11)","pKaH1",6.1,20,"C=0.005M","E3bg","Approximate","B101",,,"pyrimidine, 5-bromo-4-dimethylamino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6012","CNc1nc(C)c(Br)c(C)n1","InChI=1S/C7H10BrN3/c1-4-6(8)5(2)11-7(9-3)10-4/h1-3H3,(H,9,10,11)","pKaH1",3.52,20,"I=0.01","O5","Approximate","B88",,,"pyrimidine, 5-bromo-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6013","CC(C)CCC(C)Nc1ncc(Br)cn1","InChI=1S/C11H18BrN3/c1-8(2)4-5-9(3)15-11-13-6-10(12)7-14-11/h6-9H,4-5H2,1-3H3,(H,13,14,15)","pKaH1",2.2,20,"C=8x10-5M, in aq. HCl solutions","O6","Approximate","B73",,,"pyrimidine, 5-bromo-2-(1,4-dimethylpentyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6014","CCOc1ncc(Br)cn1","InChI=1S/C6H7BrN2O/c1-2-10-6-8-3-5(7)4-9-6/h3-4H,2H2,1H3","pKaH1",-0.42,20,"Ho scale","O6","Uncertain","B91",,,"pyrimidine, 5-bromo-2-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6015","CCNc1ncc(Br)cn1","InChI=1S/C6H8BrN3/c1-2-8-6-9-3-5(7)4-10-6/h3-4H,2H2,1H3,(H,8,9,10)","pKaH1",2.1,20,"Ho scale, aq. HCl solutions","O6","Approximate","B88",,,"pyrimidine, 5-bromo-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6016","CCn1cc(Br)cnc1=N","InChI=1S/C6H8BrN3/c1-2-10-4-5(7)3-9-6(10)8/h3-4,8H,2H2,1H3","pKaH1",10.52,10,"""Practical"" constant, I=0.1(NaCl)","O5","Approximate","P20",,,"pyrimidine, 5-bromo-1-ethyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6016","CCn1cc(Br)cnc1=N","InChI=1S/C6H8BrN3/c1-2-10-4-5(7)3-9-6(10)8/h3-4,8H,2H2,1H3","pKaH1",10.2,20,"""Practical"" constant, I=0.1(NaCl)","O5","Approximate","P20",,,"pyrimidine, 5-bromo-1-ethyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6016","CCn1cc(Br)cnc1=N","InChI=1S/C6H8BrN3/c1-2-10-4-5(7)3-9-6(10)8/h3-4,8H,2H2,1H3","pKaH1",9.89,30,"""Practical"" constant, I=0.1(NaCl)","O5","Approximate","P20",,,"pyrimidine, 5-bromo-1-ethyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6017","CCn1cc(Br)cnc1=O","InChI=1S/C6H7BrN2O/c1-2-9-4-5(7)3-8-6(9)10/h3-4H,2H2,1H3","pKaH1",0.62,20,"Ho scale, aq. HCl solutions","O6","Approximate","B91",,,"pyrimidine, 5-bromo-1-ethyl-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6018","Oc1ncc(Br)cn1","InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)","pKaH1",0.44,20,"Ho scale, aq. HCl solutions","O6","Approximate","B91",,,"pyrimidine, 5-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6018","Oc1ncc(Br)cn1","InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)","pKa1",7.36,20,"I=0.01","O5","Approximate","B91",,,"pyrimidine, 5-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6019","Oc1ncncc1Br","InChI=1S/C4H3BrN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)","pKaH1",0.43,20,"Ho scale, aq. HCl solutions","O6","Approximate","B91",,,"pyrimidine, 5-bromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6019","Oc1ncncc1Br","InChI=1S/C4H3BrN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)","pKa1",7.2,20,"I=0.01","O5","Approximate","B91",,,"pyrimidine, 5-bromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6020","CC(C)CCNc1ncc(Br)cn1","InChI=1S/C9H14BrN3/c1-7(2)3-4-11-9-12-5-8(10)6-13-9/h5-7H,3-4H2,1-2H3,(H,11,12,13)","pKaH1",2.31,20,"In HCl and chloroacetate buffers","O5, O6","Uncertain","B73",,,"pyrimidine, 5-bromo-2-isopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6021","Sc1ncc(Br)cn1","InChI=1S/C4H3BrN2S/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)","pKaH1",-0.43,20,"Ho scale","O6","Uncertain","B91",,,"pyrimidine, 5-bromo-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6021","Sc1ncc(Br)cn1","InChI=1S/C4H3BrN2S/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)","pKa1",5.52,20,"I=0.01","O5","Approximate","B91",,,"pyrimidine, 5-bromo-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6022","Sc1ncncc1Br","InChI=1S/C4H3BrN2S/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)","pKaH1",-0.46,20,"Ho scale","O6","Uncertain","B91",,,"pyrimidine, 5-bromo-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6022","Sc1ncncc1Br","InChI=1S/C4H3BrN2S/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)","pKa1",5.65,20,"I=0.01","O5","Approximate","B91",,,"pyrimidine, 5-bromo-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6023","COc1ncc(Br)cn1","InChI=1S/C5H5BrN2O/c1-9-5-7-2-4(6)3-8-5/h2-3H,1H3","pKaH1",-0.77,20,,"O6","Uncertain","B85",,,"pyrimidine, 5-bromo-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6024","COc1ncncc1Br","InChI=1S/C5H5BrN2O/c1-9-5-4(6)2-7-3-8-5/h2-3H,1H3","pKaH1",1.35,20,"Ho scale, aq. HCl solutions","O6","Approximate","B85",,,"pyrimidine, 5-bromo-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6025","CNc1ncc(Br)c(C)n1","InChI=1S/C6H8BrN3/c1-4-5(7)3-9-6(8-2)10-4/h3H,1-2H3,(H,8,9,10)","pKaH1",2.85,20,"I=0.01","O5","Approximate","B96",,,"pyrimidine, 5-bromo-4-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6026","CSc1ncc(Br)cn1","InChI=1S/C5H5BrN2S/c1-9-5-7-2-4(6)3-8-5/h2-3H,1H3","pKaH1",-0.9,20,"Ho scale","O6","Uncertain","B85",,,"pyrimidine, 5-bromo-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6027","CSc1ncncc1Br","InChI=1S/C5H5BrN2S/c1-9-5-4(6)2-7-3-8-5/h2-3H,1H3","pKaH1",1.02,20,"Ho scale, aq. HCl solutions","O6","Approximate","B85",,,"pyrimidine, 5-bromo-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6028","Cn1cc(-c2ccc(Br)cc2)cnc1=N","InChI=1S/C11H10BrN3/c1-15-7-9(6-14-11(15)13)8-2-4-10(12)5-3-8/h2-7,13H,1H3","pKaH1",10.45,20,"I=0.01, constant","O5","Approximate","B76b",,,"pyrimidine, 5-(4-bromophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6029","Cn1cc(-c2ccc(Br)cc2)cnc1=O","InChI=1S/C11H9BrN2O/c1-14-7-9(6-13-11(14)15)8-2-4-10(12)5-3-8/h2-7H,1H3","pKaH1",1.89,20,"Ho scale, aq. HCl solutions","O6","Approximate","B92",,,"pyrimidine, 5-p-bromophenyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6030","Oc1ncc(-c2ccc(Br)cc2)cn1","InChI=1S/C10H7BrN2O/c11-9-3-1-7(2-4-9)8-5-12-10(14)13-6-8/h1-6H,(H,12,13,14)","pKaH1",1.63,20,"C=7x10-5M, in aq. HCl solutions","O6","Approximate","B92",,,"pyrimidine, 5-p-bromophenyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6030","Oc1ncc(-c2ccc(Br)cc2)cn1","InChI=1S/C10H7BrN2O/c11-9-3-1-7(2-4-9)8-5-12-10(14)13-6-8/h1-6H,(H,12,13,14)","pKa1",8.56,20,"C=6x10-5M, I=0.05","O5","Approximate","B92",,,"pyrimidine, 5-p-bromophenyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6031","COc1ncc(-c2ccc(Br)cc2)cn1","InChI=1S/C11H9BrN2O/c1-15-11-13-6-9(7-14-11)8-2-4-10(12)5-3-8/h2-7H,1H3","pKaH1",0.61,20,"HCl solutions","O6","Approximate","B92",,,"pyrimidine, 5-p-bromophenyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6032","CNc1ncc(-c2ccc(Br)cc2)cn1","InChI=1S/C11H10BrN3/c1-13-11-14-6-9(7-15-11)8-2-4-10(12)5-3-8/h2-7H,1H3,(H,13,14,15)","pKaH1",3.17,20,"I=0.01, ""practical"" constant","O5","Approximate","B76b",,,"pyrimidine, 5-(4-bromophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6033","CCCCOc1ncccn1","InChI=1S/C8H12N2O/c1-2-3-7-11-8-9-5-4-6-10-8/h4-6H,2-3,7H2,1H3","pKaH1",1.35,20,"Ho scale, in aq. HCl solutions","O6","Approximate","B84",,,"pyrimidine, 2-butoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6034","CCC(C)Oc1ncccn1","InChI=1S/C8H12N2O/c1-3-7(2)11-8-9-5-4-6-10-8/h4-7H,3H2,1-2H3","pKaH1",1.63,20,"Ho scale, in aq. HCl solutions","O6","Approximate","B84",,,"pyrimidine, 2-sec-butoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6035","CCCCNc1ccncn1","InChI=1S/C8H13N3/c1-2-3-5-10-8-4-6-9-7-11-8/h4,6-7H,2-3,5H2,1H3,(H,9,10,11)","pKaH1",6.4,20,"Ho scale, in aq. HCl solutions","O5","Approximate","B84",,,"pyrimidine, 4-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6036","CC(C)(C)Nc1ncccn1","InChI=1S/C8H13N3/c1-8(2,3)11-7-9-5-4-6-10-7/h4-6H,1-3H3,(H,9,10,11)","pKaH1",4.23,20,"C=0.001M","E3bg","Approximate","B80",,,"pyrimidine, 2-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6037","CC(C)(C)Nc1ccncn1","InChI=1S/C8H13N3/c1-8(2,3)11-7-4-5-9-6-10-7/h4-6H,1-3H3,(H,9,10,11)","pKaH1",6.57,20,"C=0.001M","E3bg","Approximate","B91",,,"pyrimidine, 4-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6038","CCCCNc1nc(C)cc(C)n1","InChI=1S/C10H17N3/c1-4-5-6-11-10-12-8(2)7-9(3)13-10/h7H,4-6H2,1-3H3,(H,11,12,13)","pKaH1",5.27,20,"C=0.001M","E3bg","Approximate","B80",,,"pyrimidine, 2-butylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6039","CCCCNc1cc(C)nc(C)n1","InChI=1S/C10H17N3/c1-4-5-6-11-10-7-8(2)12-9(3)13-10/h7H,4-6H2,1-3H3,(H,11,12,13)","pKaH1",7.41,20,"C=0.001M","E3bg","Approximate","B80",,,"pyrimidine, 4-butylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6040","CCC(C)Nc1nc(C)cc(C)n1","InChI=1S/C10H17N3/c1-5-7(2)11-10-12-8(3)6-9(4)13-10/h6-7H,5H2,1-4H3,(H,11,12,13)","pKaH1",5.12,20,"C=0.001M","E3bg","Approximate","B80",,,"pyrimidine, 2-sec-butylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6041","CCC(C)Nc1cc(C)nc(C)n1","InChI=1S/C10H17N3/c1-5-7(2)12-10-6-8(3)11-9(4)13-10/h6-7H,5H2,1-4H3,(H,11,12,13)","pKaH1",7.6,20,"C=0.001M","E3bg","Approximate","B80",,,"pyrimidine, 4-sec-butylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6042","Cc1cc(C)nc(NC(C)(C)C)n1","InChI=1S/C10H17N3/c1-7-6-8(2)12-9(11-7)13-10(3,4)5/h6H,1-5H3,(H,11,12,13)","pKaH1",5.72,20,"C=0.001M","E3bg","Approximate","B80",,,"pyrimidine, 2-t-butylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6043","Cc1cc(NC(C)(C)C)nc(C)n1","InChI=1S/C10H17N3/c1-7-6-9(12-8(2)11-7)13-10(3,4)5/h6H,1-5H3,(H,11,12,13)","pKaH1",7.86,20,"C=0.001M","E3bg","Approximate","B80",,,"pyrimidine, 4-t-butylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6044","CCCCNc1nccc(C)n1","InChI=1S/C9H15N3/c1-3-4-6-10-9-11-7-5-8(2)12-9/h5,7H,3-4,6H2,1-2H3,(H,10,11,12)","pKaH1",4.66,20,"I=0.01","O5","Approximate","B85",,,"pyrimidine, 2-butylamino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6045","CCCCNc1ncc([N+](=O)[O-])cn1","InChI=1S/C8H12N4O2/c1-2-3-4-9-8-10-5-7(6-11-8)12(13)14/h5-6H,2-4H2,1H3,(H,9,10,11)","pKaH1",0.06,20,"Ho scale, aq. HCl solutions","O6","Approximate","B85",,,"pyrimidine, 2-butylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6046","CC(C)(C)Nc1ncc([N+](=O)[O-])cn1","InChI=1S/C8H12N4O2/c1-8(2,3)11-7-9-4-6(5-10-7)12(13)14/h4-5H,1-3H3,(H,9,10,11)","pKaH1",0.16,20,"Ho scale, aq. HCl solutions","O6","Approximate","B85",,,"pyrimidine, 2-t-butylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6047","CC(C)(C)Nc1ncncc1[N+](=O)[O-]","InChI=1S/C8H12N4O2/c1-8(2,3)11-7-6(12(13)14)4-9-5-10-7/h4-5H,1-3H3,(H,9,10,11)","pKaH1",2.55,20,"I=0.01","O5","Approximate","B48",,,"pyrimidine, 4-t-butylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6048","CCCCc1nc(O)cc(Cl)n1","InChI=1S/C8H11ClN2O/c1-2-3-4-7-10-6(9)5-8(12)11-7/h5H,2-4H2,1H3,(H,10,11,12)","pKaH1",-0.97,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","B100",,,"pyrimidine, 2-butyl-4-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6048","CCCCc1nc(O)cc(Cl)n1","InChI=1S/C8H11ClN2O/c1-2-3-4-7-10-6(9)5-8(12)11-7/h5H,2-4H2,1H3,(H,10,11,12)","pKa1",8.3,20,"I=0.01","O5","Approximate","B100",,,"pyrimidine, 2-butyl-4-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6049","CCCCc1c(O)ncnc1Cl","InChI=1S/C8H11ClN2O/c1-2-3-4-6-7(9)10-5-11-8(6)12/h5H,2-4H2,1H3,(H,10,11,12)","pKaH1",-1.1,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","B100",,,"pyrimidine, 5-butyl-4-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6049","CCCCc1c(O)ncnc1Cl","InChI=1S/C8H11ClN2O/c1-2-3-4-6-7(9)10-5-11-8(6)12/h5H,2-4H2,1H3,(H,10,11,12)","pKa1",8.07,20,"C=0.005M","E3bg","Approximate","B100",,,"pyrimidine, 5-butyl-4-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6050","Cn1ccc(C(C)(C)C)nc1=N","InChI=1S/C9H15N3/c1-9(2,3)7-5-6-12(4)8(10)11-7/h5-6,10H,1-4H3","pKaH1",11.64,20,"I=0.01","O5","Approximate","B96",,,"pyrimidine, 4-t-butyl-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6051","CCCCn1cccnc1=NC","InChI=1S/C9H15N3/c1-3-4-7-12-8-5-6-11-9(12)10-2/h5-6,8H,3-4,7H2,1-2H3","pKaH1",11.9,20,,"O7","Approximate","B79",,,"pyrimidine, 1-butyl-1,2-dihydro-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6052","Cn1ccc(C(C)(C)C)nc1=O","InChI=1S/C9H14N2O/c1-9(2,3)7-5-6-11(4)8(12)10-7/h5-6H,1-4H3","pKaH1",2.9,20,"I=0.01","O5","Approximate","B96",,,"pyrimidine, 4-t-butyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6053","CCCCn1cccnc1=O","InChI=1S/C8H12N2O/c1-2-3-6-10-7-4-5-9-8(10)11/h4-5,7H,2-3,6H2,1H3","pKaH1",2.71,20,"I=0.01","O5","Approximate","B91",,,"pyrimidine, 1-butyl-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6054","CCC(C)n1cccnc1=O","InChI=1S/C8H12N2O/c1-3-7(2)10-6-4-5-9-8(10)11/h4-7H,3H2,1-2H3","pKaH1",2.95,20,"I=0.01","O5","Approximate","B91",,,"pyrimidine, 1-sec-butyl-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6055","CC(C)(C)n1cccnc1=O","InChI=1S/C8H12N2O/c1-8(2,3)10-6-4-5-9-7(10)11/h4-6H,1-3H3","pKaH1",3.53,20,"I=0.01","O5","Approximate","B91",,,"pyrimidine, 1-t-butyl-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6056","CCCCc1c(O)ncnc1O","InChI=1S/C8H12N2O2/c1-2-3-4-6-7(11)9-5-10-8(6)12/h5H,2-4H2,1H3,(H2,9,10,11,12)","pKaH1",-0.54,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","B100",,,"pyrimidine, 5-butyl-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6056","CCCCc1c(O)ncnc1O","InChI=1S/C8H12N2O2/c1-2-3-4-6-7(11)9-5-10-8(6)12/h5H,2-4H2,1H3,(H2,9,10,11,12)","pKa1",6.26,20,"C=0.005M","E3bg","Approximate","B100",,,"pyrimidine, 5-butyl-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6057","CC(C)(C)c1ccnc(O)n1","InChI=1S/C8H12N2O/c1-8(2,3)6-4-5-9-7(11)10-6/h4-5H,1-3H3,(H,9,10,11)","pKaH1",2.78,20,"I=0.01","O5","Approximate","B96",,,"pyrimidine, 4-t-butyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6057","CC(C)(C)c1ccnc(O)n1","InChI=1S/C8H12N2O/c1-8(2,3)6-4-5-9-7(11)10-6/h4-5H,1-3H3,(H,9,10,11)","pKa1",10.29,20,"I=0.01","O5","Approximate","B96",,,"pyrimidine, 4-t-butyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6058","CCCCc1nc(O)cc(S)n1","InChI=1S/C8H12N2OS/c1-2-3-4-6-9-7(11)5-8(12)10-6/h5H,2-4H2,1H3,(H2,9,10,11,12)","pKaH1",-1.17,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","B100",,,"pyrimidine, 2-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6058","CCCCc1nc(O)cc(S)n1","InChI=1S/C8H12N2OS/c1-2-3-4-6-9-7(11)5-8(12)10-6/h5H,2-4H2,1H3,(H2,9,10,11,12)","pKa1",5.3,20,"I=0.01","O5","Approximate","B100",,,"pyrimidine, 2-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6058","CCCCc1nc(O)cc(S)n1","InChI=1S/C8H12N2OS/c1-2-3-4-6-9-7(11)5-8(12)10-6/h5H,2-4H2,1H3,(H2,9,10,11,12)","pKa2",12.02,20,"I=0.01","O7","Approximate","B100",,,"pyrimidine, 2-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6059","CCCCc1c(O)ncnc1S","InChI=1S/C8H12N2OS/c1-2-3-4-6-7(11)9-5-10-8(6)12/h5H,2-4H2,1H3,(H2,9,10,11,12)","pKaH1",-1.08,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","B100",,,"pyrimidine, 5-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6059","CCCCc1c(O)ncnc1S","InChI=1S/C8H12N2OS/c1-2-3-4-6-7(11)9-5-10-8(6)12/h5H,2-4H2,1H3,(H2,9,10,11,12)","pKa1",5.14,20,"I=0.01","O5","Approximate","B100",,,"pyrimidine, 5-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6059","CCCCc1c(O)ncnc1S","InChI=1S/C8H12N2OS/c1-2-3-4-6-7(11)9-5-10-8(6)12/h5H,2-4H2,1H3,(H2,9,10,11,12)","pKa2",11.96,20,"I=0.01","O7","Approximate","B100",,,"pyrimidine, 5-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6060","CCCCc1nc(O)cc(SC)n1","InChI=1S/C9H14N2OS/c1-3-4-5-7-10-8(12)6-9(11-7)13-2/h6H,3-5H2,1-2H3,(H,10,11,12)","pKaH1",0.48,20,"Ho scale, aq. HCl solutions","O6","Approximate","B100",,,"pyrimidine, 2-butyl-4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6060","CCCCc1nc(O)cc(SC)n1","InChI=1S/C9H14N2OS/c1-3-4-5-7-10-8(12)6-9(11-7)13-2/h6H,3-5H2,1-2H3,(H,10,11,12)","pKa1",9.44,20,"I=0.01","O5","Approximate","B100",,,"pyrimidine, 2-butyl-4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6061","CCCCc1c(O)ncnc1SC","InChI=1S/C9H14N2OS/c1-3-4-5-7-8(12)10-6-11-9(7)13-2/h6H,3-5H2,1-2H3,(H,10,11,12)","pKaH1",0.4,20,"Ho scale, aq. HCl solutions","O6","Approximate","B100",,,"pyrimidine, 5-butyl-4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6061","CCCCc1c(O)ncnc1SC","InChI=1S/C9H14N2OS/c1-3-4-5-7-8(12)10-6-11-9(7)13-2/h6H,3-5H2,1-2H3,(H,10,11,12)","pKa1",9.29,20,"I=0.01","O5","Approximate","B100",,,"pyrimidine, 5-butyl-4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6062","CCCCN=c1ncccn1C","InChI=1S/C9H15N3/c1-3-4-6-10-9-11-7-5-8-12(9)2/h5,7-8H,3-4,6H2,1-2H3","pKaH1",12.17,20,,"O7","Approximate","B79",,,"pyrimidine, 2-butylimino-1,2-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6063","Cc1nc(=O)n(C)cc1C(N)=O","InChI=1S/C7H9N3O2/c1-4-5(6(8)11)3-10(2)7(12)9-4/h3H,1-2H3,(H2,8,11)","pKaH1",1.76,20,"Ho scale, aq. HCl solutions","O6","Approximate","B96",,,"pyrimidine, 5-carbamoyl-1,2-dihydro-1,4-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6064","Cc1nc(=N)n(C)cc1C(N)=O","InChI=1S/C7H10N4O/c1-4-5(6(8)12)3-11(2)7(9)10-4/h3,9H,1-2H3,(H2,8,12)","pKaH1",9.5,20,"C=0.001M","E3bg","Approximate","B96",,,"pyrimidine, 5-carbamoyl-1,2-dihydro-2-imino-1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6065","Cn1cc(C(N)=O)cnc1=N","InChI=1S/C6H8N4O/c1-10-3-4(5(7)11)2-9-6(10)8/h2-3,8H,1H3,(H2,7,11)","pKaH1",9.08,20,"I=0.01","O5","Approximate","B94",,,"pyrimidine, 5-carbamoyl-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6066","Cc1nc(=N)n(C)c(C)c1C(N)=O","InChI=1S/C8H12N4O/c1-4-6(7(9)13)5(2)12(3)8(10)11-4/h10H,1-3H3,(H2,9,13)","pKaH1","~10.2",20,"Rapid-reaction measurements, neutral molecule unstable","O5","Uncertain","B95",,,"pyrimidine, 5-carbamoyl-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6067","Cc1ncc(C(N)=O)c(N(C)C)n1","InChI=1S/C8H12N4O/c1-5-10-4-6(7(9)13)8(11-5)12(2)3/h4H,1-3H3,(H2,9,13)","pKaH1",5.93,25,,"E3bg","Uncertain","M18",,,"pyrimidine, 5-carbamoyl-4-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6068","CNc1nc(C)c(C(N)=O)c(C)n1","InChI=1S/C8H12N4O/c1-4-6(7(9)13)5(2)12-8(10-3)11-4/h1-3H3,(H2,9,13)(H,10,11,12)","pKaH1",3.57,20,"I=0.01","O5","Approximate","B95",,,"pyrimidine, 5-carbamoyl-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6069","CNc1ncc(C(N)=O)cn1","InChI=1S/C6H8N4O/c1-8-6-9-2-4(3-10-6)5(7)11/h2-3H,1H3,(H2,7,11)(H,8,9,10)","pKaH1",2.05,20,"Ho scale, aq. HCl solutions","O6","Approximate","B94",,,"pyrimidine, 5-carbamoyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6070","CNc1ncc(C(N)=O)c(C)n1","InChI=1S/C7H10N4O/c1-4-5(6(8)12)3-10-7(9-2)11-4/h3H,1-2H3,(H2,8,12)(H,9,10,11)","pKaH1",2.84,20,"I=0.01","O5","Approximate","B96",,,"pyrimidine, 5-carbamoyl-4-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6071","Cc1ncc(C(=O)O)c(N(C)C)n1","InChI=1S/C8H11N3O2/c1-5-9-4-6(8(12)13)7(10-5)11(2)3/h4H,1-3H3,(H,12,13)","pKaH1",1.9,25,"No details","O","Uncertain","M18",,,"pyrimidine, 5-carboxy-4-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6072","Cc1cc(C)n(OCC(=O)O)c(=O)n1","InChI=1S/C8H10N2O4/c1-5-3-6(2)10(8(13)9-5)14-4-7(11)12/h3H,4H2,1-2H3,(H,11,12)","pKaH1",2.4,30,"I=0.1(NaCl), “mixed” constants","E3dg","Uncertain","Z11",,,"pyrimidine, 1-carboxymethoxy-1,2-dihydro-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6072","Cc1cc(C)n(OCC(=O)O)c(=O)n1","InChI=1S/C8H10N2O4/c1-5-3-6(2)10(8(13)9-5)14-4-7(11)12/h3H,4H2,1-2H3,(H,11,12)","pKa1",3,30,"I=0.1(NaCl), “mixed” constants","E3dg","Uncertain","Z11",,,"pyrimidine, 1-carboxymethoxy-1,2-dihydro-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6073","Clc1ncccn1","InChI=1S/C4H3ClN2/c5-4-6-2-1-3-7-4/h1-3H","pKaH1",-1.9,20,"C=7x10-5M, in aq. HCl solutions","O6","Uncertain","B73",,,"pyrimidine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6074","CN(C)c1cc(Cl)nc(N(C)C)n1","InChI=1S/C8H13ClN4/c1-12(2)7-5-6(9)10-8(11-7)13(3)4/h5H,1-4H3","pKaH1",3.64,20,"I=0.01","O5","Approximate","B101",,,"pyrimidine, 4-chloro-2,6-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6075","OCCN(CCO)c1ccnc(Cl)n1","InChI=1S/C8H12ClN3O2/c9-8-10-2-1-7(11-8)12(3-5-13)4-6-14/h1-2,13-14H,3-6H2","pKaH1",3.7,"not stated","C=0.001M","E3bg","Uncertain","N3",,,"pyrimidine, 2-chloro-4-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6076","CNc1cc(Cl)nc(NC)n1","InChI=1S/C6H9ClN4/c1-8-5-3-4(7)10-6(9-2)11-5/h3H,1-2H3,(H2,8,9,10,11)","pKaH1",4.04,20,"C=0.005M","E3bg","Approximate","B101",,,"pyrimidine, 4-chloro-2,6-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6077","Cn1cc(Cl)cnc1=N","InChI=1S/C5H6ClN3/c1-9-3-4(6)2-8-5(9)7/h2-3,7H,1H3","pKaH1",10.19,20,"“Practical” constant, I=0.1(NaCl)","O5","Approximate","P20",,,"pyrimidine, 5-chloro-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6078","CNc1cc(Cl)n(C)c(=N)n1","InChI=1S/C6H9ClN4/c1-9-5-3-4(7)11(2)6(8)10-5/h3H,1-2H3,(H2,8,9,10)","pKaH1",12.17,20,,"O7","Uncertain","B101",,,"pyrimidine, 4-chloro-2,3-dihydro-2-imino-3-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6079","CNc1nc(=N)cc(Cl)n1C","InChI=1S/C6H9ClN4/c1-9-6-10-5(8)3-4(7)11(6)2/h3H,1-2H3,(H2,8,9,10)","pKaH1",12.88,20,,"O7","Approximate","B101",,,"pyrimidine, 4-chloro-3,6-dihydro-6-imino-3-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6080","Cc1nc(=N)n(C)c(C)c1Cl","InChI=1S/C7H10ClN3/c1-4-6(8)5(2)11(3)7(9)10-4/h9H,1-3H3","pKaH1",11.01,20,"I=0.1(NaCl)","O5","Approximate","P20",,,"pyrimidine, 5-chloro-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6081","Cc1cc(C)nc(Cl)n1","InChI=1S/C6H7ClN2/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3","pKaH1",-0.68,20,,"O6","Uncertain","B76",,,"pyrimidine, 2-chloro-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6082","CN(C)c1cc(Cl)n(C)c(=N)n1","InChI=1S/C7H11ClN4/c1-11(2)6-4-5(8)12(3)7(9)10-6/h4,9H,1-3H3","pKaH1",12.72,20,,"O7","Approximate","B101",,,"pyrimidine, 4-chloro-6-dimethylamino-2,3-dihydro-2-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6083","CNc1cc(Cl)nc(N(C)C)n1","InChI=1S/C7H11ClN4/c1-9-6-4-5(8)10-7(11-6)12(2)3/h4H,1-3H3,(H,9,10,11)","pKaH1",3.98,20,"C=0.005M","E3bg","Approximate","B101",,,"pyrimidine, 4-chloro-2-dimethylamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6084","CNc1nc(Cl)cc(N(C)C)n1","InChI=1S/C7H11ClN4/c1-9-7-10-5(8)4-6(11-7)12(2)3/h4H,1-3H3,(H,9,10,11)","pKaH1",3.98,20,"I 0.01","O5","Approximate","B101",,,"pyrimidine, 4-chloro-6-dimethylamino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6085","CCCc1c(C)nc(Cl)nc1C","InChI=1S/C9H13ClN2/c1-4-5-8-6(2)11-9(10)12-7(8)3/h4-5H2,1-3H3","pKaH1",-0.34,20,,"O6","Uncertain","B76",,,"pyrimidine, 2-chloro-4,6-dimethyl-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6086","CC(C)c1c(O)ncnc1Cl","InChI=1S/C7H9ClN2O/c1-4(2)5-6(8)9-3-10-7(5)11/h3-4H,1-2H3,(H,9,10,11)","pKaH1",-0.91,20,"Ho scale","O6","Uncertain","B100",,,"pyrimidine, 4-chloro-6-hydroxy-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6086","CC(C)c1c(O)ncnc1Cl","InChI=1S/C7H9ClN2O/c1-4(2)5-6(8)9-3-10-7(5)11/h3-4H,1-2H3,(H,9,10,11)","pKa1",8.13,20,"C=0.005M","E3bg","Approximate","B100",,,"pyrimidine, 4-chloro-6-hydroxy-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6087","Cc1c(O)ncnc1Cl","InChI=1S/C5H5ClN2O/c1-3-4(6)7-2-8-5(3)9/h2H,1H3,(H,7,8,9)","pKaH1",-1.11,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","B100",,,"pyrimidine, 4-chloro-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6087","Cc1c(O)ncnc1Cl","InChI=1S/C5H5ClN2O/c1-3-4(6)7-2-8-5(3)9/h2H,1H3,(H,7,8,9)","pKa1",7.79,20,"C=0.005M","E3bg","Approximate","B100",,,"pyrimidine, 4-chloro-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6088","CC(O)(C1=NCCCN1)c1ccccc1Cl","InChI=1S/C12H15ClN2O/c1-12(16,11-14-7-4-8-15-11)9-5-2-3-6-10(9)13/h2-3,5-6,16H,4,7-8H2,1H3,(H,14,15)","pKaH1",11.08,25,"I=0.1(KCl), C=8x10-5 – 3x10-4M, “mixed” constants","E3bg","Uncertain","J2",,,"pyrimidine, 2-(o-chloro-C-hydroxy-C-methyl)benzyl-1,4,5,6-tetrahydro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6088","CC(O)(C1=NCCCN1)c1ccccc1Cl","InChI=1S/C12H15ClN2O/c1-12(16,11-14-7-4-8-15-11)9-5-2-3-6-10(9)13/h2-3,5-6,16H,4,7-8H2,1H3,(H,14,15)","pKa1",12.04,25,"I=0.1(KCl), C=8x10-5 – 3x10-4M, “mixed” constants","E3bg","Uncertain","J2",,,"pyrimidine, 2-(o-chloro-C-hydroxy-C-methyl)benzyl-1,4,5,6-tetrahydro-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp6089","CNc1ncc(Cl)cn1","InChI=1S/C5H6ClN3/c1-7-5-8-2-4(6)3-9-5/h2-3H,1H3,(H,7,8,9)","pKaH1",2.04,20,"Ho scale, aq. HCl solutions","O6","Approximate","B95",,,"pyrimidine, 5-chloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6092","N=c1ncc(-c2ccc(Cl)cc2)c[nH]1","InChI=1S/C10H8ClN3/c11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8/h1-6H,(H2,12,13,14)","pKaH1",10.45,20,"I=0.01, constant","O5","Approximate","B76b",,,"pyrimidine, 5-(4-chlorophenyl)-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6093","Cn1cc(-c2ccc(Cl)cc2)cnc1=N","InChI=1S/C11H10ClN3/c1-15-7-9(6-14-11(15)13)8-2-4-10(12)5-3-8/h2-7,13H,1H3","pKaH1",10.45,20,"C=4x10-5M, as hydroidide, I=0.01","O5","Approximate","B78",,,"pyrimidine, 5-(p-chloro)phenyl-1,2-dihydro-2-imino-1-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6094","Cn1cc(-c2ccc(Cl)cc2)cnc1=O","InChI=1S/C11H9ClN2O/c1-14-7-9(6-13-11(14)15)8-2-4-10(12)5-3-8/h2-7H,1H3","pKaH1",1.78,20,"Ho scale, aq. HCl solutions","O6","Approximate","B92",,,"pyrimidine, 5-p-chlorophenyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6095","Oc1ncc(-c2ccc(Cl)cc2)cn1","InChI=1S/C10H7ClN2O/c11-9-3-1-7(2-4-9)8-5-12-10(14)13-6-8/h1-6H,(H,12,13,14)","pKaH1",1.62,20,"C=10-4M, Ho scale, aq. HCl solutions","O6","Uncertain","B92",,,"pyrimidine, 5-p-chlorophenyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6095","Oc1ncc(-c2ccc(Cl)cc2)cn1","InChI=1S/C10H7ClN2O/c11-9-3-1-7(2-4-9)8-5-12-10(14)13-6-8/h1-6H,(H,12,13,14)","pKa1",8.57,20,"C=6x10-5M, I=0.01","O5","Approximate","B92",,,"pyrimidine, 5-p-chlorophenyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6096","COc1ncc(-c2ccc(Cl)cc2)cn1","InChI=1S/C11H9ClN2O/c1-15-11-13-6-9(7-14-11)8-2-4-10(12)5-3-8/h2-7H,1H3","pKaH1",0.62,20,"Ho scale, aq. HCl solutions","O6","Approximate","B92",,,"pyrimidine, 5-p-chlorophenyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6097","CNc1ncc(-c2ccc(Cl)cc2)cn1","InChI=1S/C11H10ClN3/c1-13-11-14-6-9(7-15-11)8-2-4-10(12)5-3-8/h2-7H,1H3,(H,13,14,15)","pKaH1",3.26,20,"I=0.01, “practical” constant","O5","Approximate","B76b",,,"pyrimidine, 5-(4-chlorophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6098","CN=c1nc(C)c(C#N)c(C)n1C","InChI=1S/C9H12N4/c1-6-8(5-10)7(2)13(4)9(11-3)12-6/h1-4H3","pKaH1",9.37,20,"I=0.01","O5","Approximate","B95",,,"pyrimidine, 5-cyano-1,2-dihydro-1,4,6-trimethyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6099","Cc1ncc(C#N)c(N(C)C)n1","InChI=1S/C8H10N4/c1-6-10-5-7(4-9)8(11-6)12(2)3/h5H,1-3H3","pKaH1",4.37,25,,"E3bg","Uncertain","M18",,,"pyrimidine, 5-cyano-4-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6100","CNc1nc(C)c(C#N)c(C)n1","InChI=1S/C8H10N4/c1-5-7(4-9)6(2)12-8(10-3)11-5/h1-3H3,(H,10,11,12)","pKaH1",1.69,20,"Ho scale, aq. HCl solutions","O6","Approximate","B95",,,"pyrimidine, 5-cyano-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6101","CNc1ncc(C#N)cn1","InChI=1S/C6H6N4/c1-8-6-9-3-5(2-7)4-10-6/h3-4H,1H3,(H,8,9,10)","pKaH1",0.76,20,"Ho scale, aq. HCl solutions","O6","Approximate","B94",,,"pyrimidine, 5-cyano-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6102","CNc1ncnc(O)c1NCC#N","InChI=1S/C7H9N5O/c1-9-6-5(10-3-2-8)7(13)12-4-11-6/h4,10H,3H2,1H3,(H2,9,11,12,13)","pKaH1",0.66,20,"Ho scale, aq. HCl solutions","O6","Approximate","B89",,,"pyrimidine, 5-cyanomethylamino-4-hydroxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6102","CNc1ncnc(O)c1NCC#N","InChI=1S/C7H9N5O/c1-9-6-5(10-3-2-8)7(13)12-4-11-6/h4,10H,3H2,1H3,(H2,9,11,12,13)","pKa1",9.92,20,"C=0.0025M","E3bg","Approximate","B89",,,"pyrimidine, 5-cyanomethylamino-4-hydroxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6103","CN1C(=O)N(CCN2CCOCC2)C(=O)C(C)(C2=CCCCC2)C1=O","InChI=1S/C18H27N3O4/c1-18(14-6-4-3-5-7-14)15(22)19(2)17(24)21(16(18)23)9-8-20-10-12-25-13-11-20/h6H,3-5,7-13H2,1-2H3","pKaH1",5.75,20,"C=0.01M","E3bg","Approximate","M14",,,"pyrimidine, 5-cyclohexenyl-hexahydro-3,5-dimethyl-1-(2-morpholinoethyl)-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6104","c1cnc(NC2CCCCC2)nc1","InChI=1S/C10H15N3/c1-2-5-9(6-3-1)13-10-11-7-4-8-12-10/h4,7-9H,1-3,5-6H2,(H,11,12,13)","pKaH1",4.04,20,"I=0.01","O5","Approximate","B82",,,"pyrimidine, 2-cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6105","Nc1ccnc(N)n1","InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)","pKaH1",7.4,20,"C=5x10-5M, in aq. HCl solutions, Ho scale","O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6105","Nc1ccnc(N)n1","InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)","pKaH2",-1.01,20,"C=5x10-5M, in aq. HCl solutions, Ho scale","O6","Uncertain","B26",,,"pyrimidine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6106","Nc1cncnc1N","InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8)","pKaH1",6.04,20,"C=6x10-5M, I=0.01","O5","Approximate","B26",,,"pyrimidine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6106","Nc1cncnc1N","InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8)","pKaH2",-0.97,20,"C=6x10-5M, Ho scale","O6","Uncertain","B26",,,"pyrimidine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6107","Nc1ncc(C(=O)c2ccccc2)c(N)n1","InChI=1S/C11H10N4O/c12-10-8(6-14-11(13)15-10)9(16)7-4-2-1-3-5-7/h1-6H,(H4,12,13,14,15)","pKaH1",4.63,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6108","Nc1ncc(Cc2ccccc2)c(N)n1","InChI=1S/C11H12N4/c12-10-9(7-14-11(13)15-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H4,12,13,14,15)","pKaH1",7.27,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6109","NC1=NCC(N)(NCc2ccccc2)C(O)=N1","InChI=1S/C11H15N5O/c12-10-14-7-11(13,9(17)16-10)15-6-8-4-2-1-3-5-8/h1-5,15H,6-7,13H2,(H3,12,14,16,17)","pKaH2",1.21,20,,"O6","Approximate","B25",,,"pyrimidine, 2,5-diamino-5-benzylamino-6-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6109","NC1=NCC(N)(NCc2ccccc2)C(O)=N1","InChI=1S/C11H15N5O/c12-10-14-7-11(13,9(17)16-10)15-6-8-4-2-1-3-5-8/h1-5,15H,6-7,13H2,(H3,12,14,16,17)","pKaH1",5.14,20,,"O5","Approximate","B25",,,"pyrimidine, 2,5-diamino-5-benzylamino-6-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6109","NC1=NCC(N)(NCc2ccccc2)C(O)=N1","InChI=1S/C11H15N5O/c12-10-14-7-11(13,9(17)16-10)15-6-8-4-2-1-3-5-8/h1-5,15H,6-7,13H2,(H3,12,14,16,17)","pKa1",10.89,20,,"O5","Approximate","B25",,,"pyrimidine, 2,5-diamino-5-benzylamino-6-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp6110","Cc1nc(N)nc(N)c1Cc1ccccc1","InChI=1S/C12H14N4/c1-8-10(11(13)16-12(14)15-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H4,13,14,15,16)","pKaH1",7.62,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-benzyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6111","Nc1ncc(Br)c(N)n1","InChI=1S/C4H5BrN4/c5-2-1-8-4(7)9-3(2)6/h1H,(H4,6,7,8,9)","pKaH1",5.58,20,"C=0.005M","E3bg","Approximate","B101",,,"pyrimidine, 2,4-diamino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6111","Nc1ncc(Br)c(N)n1","InChI=1S/C4H5BrN4/c5-2-1-8-4(7)9-3(2)6/h1H,(H4,6,7,8,9)","pKaH1",5.6,20,"C=0.005M","O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6113","Nc1cc([SH]=CC(=O)c2ccc(Br)cc2)nc(N)n1","InChI=1S/C12H10BrN4OS/c13-8-3-1-7(2-4-8)9(18)6-19-11-5-10(14)16-12(15)17-11/h1-6H,(H4,14,15,16,17)","pKaH1",4.98,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-6-(p-bromobenzoylmethylenethio)-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp6114","COc1cc(C(=O)c2cnc(N)nc2N)cc(Br)c1OC","InChI=1S/C13H13BrN4O3/c1-20-9-4-6(3-8(14)11(9)21-2)10(19)7-5-17-13(16)18-12(7)15/h3-5H,1-2H3,(H4,15,16,17,18)","pKaH1",4.48,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(3'-bromo-4',5'-dimethoxylbenzoyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6115","Nc1ncc(-c2ccccc2Br)c(N)n1","InChI=1S/C10H9BrN4/c11-8-4-2-1-3-6(8)7-5-14-10(13)15-9(7)12/h1-5H,(H4,12,13,14,15)","pKaH1",6.7,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(o-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6116","NC(=O)c1cc(N)nc(N)n1","InChI=1S/C5H7N5O/c6-3-1-2(4(7)11)9-5(8)10-3/h1H,(H2,7,11)(H4,6,8,9,10)","pKaH1",4.9,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-6-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6117","Nc1ncc(C(=O)O)c(N)n1","InChI=1S/C5H6N4O2/c6-3-2(4(10)11)1-8-5(7)9-3/h1H,(H,10,11)(H4,6,7,8,9)","pKaH1",2.94,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6117","Nc1ncc(C(=O)O)c(N)n1","InChI=1S/C5H6N4O2/c6-3-2(4(10)11)1-8-5(7)9-3/h1H,(H,10,11)(H4,6,7,8,9)","pKa1",6.79,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6118","Nc1ncnc(C(=O)O)c1N","InChI=1S/C5H6N4O2/c6-2-3(5(10)11)8-1-9-4(2)7/h1H,6H2,(H,10,11)(H2,7,8,9)","pKaH1",1.49,20,"Ho scale","O6","Approximate","C20",,,"pyrimidine, 4,5-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6118","Nc1ncnc(C(=O)O)c1N","InChI=1S/C5H6N4O2/c6-2-3(5(10)11)8-1-9-4(2)7/h1H,6H2,(H,10,11)(H2,7,8,9)","pKa1",7.19,20,"I=0.01","O5","Approximate","C20",,,"pyrimidine, 4,5-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6118","Nc1ncnc(C(=O)O)c1N","InChI=1S/C5H6N4O2/c6-2-3(5(10)11)8-1-9-4(2)7/h1H,6H2,(H,10,11)(H2,7,8,9)","pKaH1",1.35,20,"I=0.01","O5","Approximate","R25",,,"pyrimidine, 4,5-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6118","Nc1ncnc(C(=O)O)c1N","InChI=1S/C5H6N4O2/c6-2-3(5(10)11)8-1-9-4(2)7/h1H,6H2,(H,10,11)(H2,7,8,9)","pKa1",7.79,20,"I=0.01","O5","Approximate","R25",,,"pyrimidine, 4,5-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6119","Nc1ncc(Cl)c(N)n1","InChI=1S/C4H5ClN4/c5-2-1-8-4(7)9-3(2)6/h1H,(H4,6,7,8,9)","pKaH1",5.52,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6120","Nc1cc(Cl)nc(N)n1","InChI=1S/C4H5ClN4/c5-2-1-3(6)9-4(7)8-2/h1H,(H4,6,7,8,9)","pKaH1",3.6,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6121","Nc1ncc(C(=O)c2ccc(Cl)cc2)c(N)n1","InChI=1S/C11H9ClN4O/c12-7-3-1-6(2-4-7)9(17)8-5-15-11(14)16-10(8)13/h1-5H,(H4,13,14,15,16)","pKaH1",4.58,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(p-chlorobenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6122","Nc1ncc(Cc2ccc(Cl)cc2)c(N)n1","InChI=1S/C11H11ClN4/c12-9-3-1-7(2-4-9)5-8-6-15-11(14)16-10(8)13/h1-4,6H,5H2,(H4,13,14,15,16)","pKaH1",7.17,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(p-chlorobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6123","CCc1nc(N)nc(N)c1Cc1ccc(Cl)cc1","InChI=1S/C13H15ClN4/c1-2-11-10(12(15)18-13(16)17-11)7-8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H4,15,16,17,18)","pKaH1",7.71,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(p-chlorobenzyl)-6-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6124","Cc1nc(N)nc(N)c1Cc1ccc(Cl)cc1","InChI=1S/C12H13ClN4/c1-7-10(11(14)17-12(15)16-7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H4,14,15,16,17)","pKaH1",7.58,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(p-chlorobenzyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6125","CCCc1nc(N)nc(N)c1Cc1ccc(Cl)cc1","InChI=1S/C14H17ClN4/c1-2-3-12-11(13(16)19-14(17)18-12)8-9-4-6-10(15)7-5-9/h4-7H,2-3,8H2,1H3,(H4,16,17,18,19)","pKaH1",7.71,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(p-chlorobenzyl)-6-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6126","Nc1ncc(Oc2ccc(Cl)cc2)c(N)n1","InChI=1S/C10H9ClN4O/c11-6-1-3-7(4-2-6)16-8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)","pKaH1",6.16,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(p-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6127","Nc1ncc(-c2cccc(Cl)c2)c(N)n1","InChI=1S/C10H9ClN4/c11-7-3-1-2-6(4-7)8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)","pKaH1",6.7,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(m-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6128","Nc1ncc(-c2ccc(Cl)cc2)c(N)n1","InChI=1S/C10H9ClN4/c11-7-3-1-6(2-4-7)8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)","pKaH1",6.79,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6129","CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1","InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)","pKaH1",7.34,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6129","CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1","InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)","pKb",8.4,,,"E",,"E25",,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"B",, +"perrin_supp6130","Nc1nc(N)c(-c2ccc(Cl)cc2)c(O)n1","InChI=1S/C10H9ClN4O/c11-6-3-1-5(2-4-6)7-8(12)14-10(13)15-9(7)16/h1-4H,(H5,12,13,14,15,16)","pKaH1",3.06,,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6130","Nc1nc(N)c(-c2ccc(Cl)cc2)c(O)n1","InChI=1S/C10H9ClN4O/c11-6-3-1-5(2-4-6)7-8(12)14-10(13)15-9(7)16/h1-4H,(H5,12,13,14,15,16)","pKa1",10.8,,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6131","CC(C)Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1","InChI=1S/C14H17ClN4/c1-8(2)7-11-12(13(16)19-14(17)18-11)9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H4,16,17,18,19)","pKaH1",7.39,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6132","Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1","InChI=1S/C11H11ClN4/c1-6-9(10(13)16-11(14)15-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H4,13,14,15,16)","pKaH1",7.26,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6133","CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1","InChI=1S/C13H15ClN4/c1-2-3-10-11(12(15)18-13(16)17-10)8-4-6-9(14)7-5-8/h4-7H,2-3H2,1H3,(H4,15,16,17,18)","pKaH1",7.35,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6134","Nc1ncc(Sc2ccc(Cl)cc2)c(N)n1","InChI=1S/C10H9ClN4S/c11-6-1-3-7(4-2-6)16-8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)","pKaH1",5.7,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(p-chlorophenylthio)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6135","Nc1cc(Sc2ccc(Cl)cc2)nc(N)n1","InChI=1S/C10H9ClN4S/c11-6-1-3-7(4-2-6)16-9-5-8(12)14-10(13)15-9/h1-5H,(H4,12,13,14,15)","pKaH1",5.02,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-6-(p-chlorophenylthio)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6136","CCc1nc(N)nc(N)c1Sc1ccc(Cl)cc1","InChI=1S/C12H13ClN4S/c1-2-9-10(11(14)17-12(15)16-9)18-8-5-3-7(13)4-6-8/h3-6H,2H2,1H3,(H4,14,15,16,17)","pKaH1",6.27,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(p-chlorophenylthio)-6-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6137","Nc1nc(C=Cc2ccccc2)nc(Cl)c1N","InChI=1S/C12H11ClN4/c13-11-10(14)12(15)17-9(16-11)7-6-8-4-2-1-3-5-8/h1-7H,14H2,(H2,15,16,17)","pKaH1",2.8,20,"I=0.01","O5","Approximate","B48",,,"pyrimidine, 4,5-diamino-6-chloro-2-styryl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6138","N#Cc1cnc(N)nc1N","InChI=1S/C5H5N5/c6-1-3-2-9-5(8)10-4(3)7/h2H,(H4,7,8,9,10)","pKaH1",3.75,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6139","CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1","InChI=1S/C12H12Cl2N4/c1-2-9-10(11(15)18-12(16)17-9)6-3-4-7(13)8(14)5-6/h3-5H,2H2,1H3,(H4,15,16,17,18)","pKaH1",7.2,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(3'-,4'-dichlorophenyl)-6-ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6140","Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1","InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)","pKaH1",7.15,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(3'-,4'-dichlorophenyl)-6-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6141","Cn1cc(N)c(N)nc1=N","InChI=1S/C5H9N5/c1-10-2-3(6)4(7)9-5(10)8/h2H,6H2,1H3,(H3,7,8,9)","pKaH1",13.66,20,,"O7","Uncertain","B90",,,"pyrimidine, 4,5-diamino-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6142","Cn1cnc(=N)c(N)c1N","InChI=1S/C5H9N5/c1-10-2-9-4(7)3(6)5(10)8/h2,7H,6,8H2,1H3","pKaH1",12.11,20,,"O7","Approximate","B90",,,"pyrimidine, 5,6-diamino-1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6143","CNc1nc(N)[nH]c(=O)c1N","InChI=1S/C5H9N5O/c1-8-3-2(6)4(11)10-5(7)9-3/h6H2,1H3,(H4,7,8,9,10,11)","pKaH1",1.15,20,"C=2x10-5M, in aq. HCl solutions","O6","Uncertain","B20",,,"pyrimidine, 2,5-diamino-3,4-dihydro-6-methylamino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6143","CNc1nc(N)[nH]c(=O)c1N","InChI=1S/C5H9N5O/c1-8-3-2(6)4(11)10-5(7)9-3/h6H2,1H3,(H4,7,8,9,10,11)","pKa1",5.28,20,"C=1.6x10-5, as sulphate","O5","Uncertain","B20",,,"pyrimidine, 2,5-diamino-3,4-dihydro-6-methylamino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6143","CNc1nc(N)[nH]c(=O)c1N","InChI=1S/C5H9N5O/c1-8-3-2(6)4(11)10-5(7)9-3/h6H2,1H3,(H4,7,8,9,10,11)","pKa2",10.89,20,"C=10-4M, rapid-reaction measurements","O5","Uncertain","B20",,,"pyrimidine, 2,5-diamino-3,4-dihydro-6-methylamino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6144","Cn1c(N)nc(=O)c([N+](=O)[O-])c1N","InChI=1S/C5H7N5O3/c1-9-3(6)2(10(12)13)4(11)8-5(9)7/h6H2,1H3,(H2,7,8,11)","pKaH1",2.8,20,,"O5","Uncertain","Z10",,,"pyrimidine, 2,4-diamino-3,6-dihydro-3-methyl-5-nitro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6145","Cn1cnc(=O)c(N)c1N","InChI=1S/C5H8N4O/c1-9-2-8-5(10)3(6)4(9)7/h2H,6-7H2,1H3","pKaH1",3.57,20,"C=0.005M","E3bg","Approximate","B89",,,"pyrimidine, 4,5-diamino-3,6-dihydro-3-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6146","Cn1c(N)nc(N)c(NC(=O)C(F)(F)F)c1=O","InChI=1S/C7H8F3N5O2/c1-15-4(16)2(3(11)14-6(15)12)13-5(17)7(8,9)10/h11H2,1H3,(H2,12,14)(H,13,17)","pKaH1",2.25,20,,"O5","Approximate","P35",,,"pyrimidine, 2,4-diamino-1,6-dihydro-1-methyl-6-oxo-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6146","Cn1c(N)nc(N)c(NC(=O)C(F)(F)F)c1=O","InChI=1S/C7H8F3N5O2/c1-15-4(16)2(3(11)14-6(15)12)13-5(17)7(8,9)10/h11H2,1H3,(H2,12,14)(H,13,17)","pKa1",10.7,20,,"O5","Approximate","P35",,,"pyrimidine, 2,4-diamino-1,6-dihydro-1-methyl-6-oxo-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6147","Nc1nc(O)nc(O)c1N","InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)","pKaH1",4.56,20,"C=3x10-5M, I=0.01","O5","Approximate","B26",,,"pyrimidine, 4,5-diamino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6148","Cc1nc(N)nc(N)c1C","InChI=1S/C6H10N4/c1-3-4(2)9-6(8)10-5(3)7/h1-2H3,(H4,7,8,9,10)","pKaH1",8.07,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6149","Cc1nc(N)c(C)c(N)n1","InChI=1S/C6H10N4/c1-3-5(7)9-4(2)10-6(3)8/h1-2H3,(H4,7,8,9,10)","pKaH1",7.08,"not_stated",,"O5, O6","Uncertain","O4",,,"pyrimidine, 4,6-diamino-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6149","Cc1nc(N)c(C)c(N)n1","InChI=1S/C6H10N4/c1-3-5(7)9-4(2)10-6(3)8/h1-2H3,(H4,7,8,9,10)","pKaH2",0.23,"not_stated",,"O5, O6","Uncertain","O4",,,"pyrimidine, 4,6-diamino-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6150","CN(C)c1cc(N)nc(N)n1","InChI=1S/C6H11N5/c1-11(2)5-3-4(7)9-6(8)10-5/h3H,1-2H3,(H4,7,8,9,10)","pKaH1",7.21,20,"In HCl solutions","O5","Approximate","R26",,,"pyrimidine, 2,4-diamino-6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6150","CN(C)c1cc(N)nc(N)n1","InChI=1S/C6H11N5/c1-11(2)5-3-4(7)9-6(8)10-5/h3H,1-2H3,(H4,7,8,9,10)","pKaH2",0.68,20,"In HCl solutions","O6","Approximate","R26",,,"pyrimidine, 2,4-diamino-6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6151","Cc1ccc(N(C)c2cnc(N)nc2N)cc1","InChI=1S/C12H15N5/c1-8-3-5-9(6-4-8)17(2)10-7-15-12(14)16-11(10)13/h3-7H,1-2H3,(H4,13,14,15,16)","pKaH1",6.94,"not_stated","In aq. HCl solutions, Ho scale","O5","Uncertain","G7",,,"pyrimidine, 2,4-diamino-5-(4,N-dimethyl)anilino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6151","Cc1ccc(N(C)c2cnc(N)nc2N)cc1","InChI=1S/C12H15N5/c1-8-3-5-9(6-4-8)17(2)10-7-15-12(14)16-11(10)13/h3-7H,1-2H3,(H4,13,14,15,16)","pKaH2",-1.49,"not_stated","In aq. HCl solutions, Ho scale","O6","Uncertain","G7",,,"pyrimidine, 2,4-diamino-5-(4,N-dimethyl)anilino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6152","CCOC(=O)c1cnc(N)nc1N","InChI=1S/C7H10N4O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3,(H4,8,9,10,11)","pKaH1",5.07,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6153","CCOC(=O)c1ncnc(N)c1N","InChI=1S/C7H10N4O2/c1-2-13-7(12)5-4(8)6(9)11-3-10-5/h3H,2,8H2,1H3,(H2,9,10,11)","pKaH1",4.82,20,"I=0.01","O5","Approximate","C20",,,"pyrimidine, 4,5-diamino-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6154","Nc1ncc(NC=O)c(N)n1","InChI=1S/C5H7N5O/c6-4-3(9-2-11)1-8-5(7)10-4/h1-2H,(H,9,11)(H4,6,7,8,10)","pKaH1",6.03,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-formamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6155","Nc1cc(O)nc(N)n1","InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)","pKaH1",3.27,"not_stated",,"O5","Uncertain","O4",,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6155","Nc1cc(O)nc(N)n1","InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)","pKa1",10.83,"not_stated",,"O5","Uncertain","O4",,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6156","Nc1cc(N)nc(O)n1","InChI=1S/C4H6N4O/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)","pKaH1",6.56,"not_stated",,"O5","Uncertain","O4",,,"pyrimidine, 4,6-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6157","Cc1c(N)nc(N)nc1O","InChI=1S/C5H8N4O/c1-2-3(6)8-5(7)9-4(2)10/h1H3,(H5,6,7,8,9,10)","pKaH1",3.64,"not_stated",,"O5","Uncertain","O4",,,"pyrimidine, 2,4-diamino-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6157","Cc1c(N)nc(N)nc1O","InChI=1S/C5H8N4O/c1-2-3(6)8-5(7)9-4(2)10/h1H3,(H5,6,7,8,9,10)","pKa1",11.28,"not_stated",,"O5","Uncertain","O4",,,"pyrimidine, 2,4-diamino-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6158","Cc1c(N)nc(O)nc1N","InChI=1S/C5H8N4O/c1-2-3(6)8-5(10)9-4(2)7/h1H3,(H5,6,7,8,9,10)","pKaH1",6.66,"not_stated",,"O5","Uncertain","O4",,,"pyrimidine, 4,6-diamino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6158","Cc1c(N)nc(O)nc1N","InChI=1S/C5H8N4O/c1-2-3(6)8-5(10)9-4(2)7/h1H3,(H5,6,7,8,9,10)","pKa1",11.78,"not_stated",,"O5","Uncertain","O4",,,"pyrimidine, 4,6-diamino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6160","CN(C(=O)C(F)(F)F)c1c(N)nc(N)nc1O","InChI=1S/C7H8F3N5O2/c1-15(5(17)7(8,9)10)2-3(11)13-6(12)14-4(2)16/h1H3,(H5,11,12,13,14,16)","pKaH1",2.19,20,,"O5","Approximate","P35",,,"pyrimidine, 2,4-diamino-6-hydroxy-5-(N-methyl)trifluoroacetamido-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6160","CN(C(=O)C(F)(F)F)c1c(N)nc(N)nc1O","InChI=1S/C7H8F3N5O2/c1-15(5(17)7(8,9)10)2-3(11)13-6(12)14-4(2)16/h1H3,(H5,11,12,13,14,16)","pKa1",9.9,20,,"O5","Approximate","P35",,,"pyrimidine, 2,4-diamino-6-hydroxy-5-(N-methyl)trifluoroacetamido-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp6161","CCC(=O)Nc1c(N)nc(N)nc1O","InChI=1S/C7H11N5O2/c1-2-3(13)10-4-5(8)11-7(9)12-6(4)14/h2H2,1H3,(H,10,13)(H5,8,9,11,12,14)","pKaH1",2.62,20,,"O5","Approximate","P35",,,"pyrimidine, 2,4-diamino-6-hydroxy-5-propionamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6161","CCC(=O)Nc1c(N)nc(N)nc1O","InChI=1S/C7H11N5O2/c1-2-3(13)10-4-5(8)11-7(9)12-6(4)14/h2H2,1H3,(H,10,13)(H5,8,9,11,12,14)","pKa1",10.18,20,,"O5","Approximate","P35",,,"pyrimidine, 2,4-diamino-6-hydroxy-5-propionamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6162","Nc1nc(N)c(NC(=O)C(F)(F)F)c(O)n1","InChI=1S/C6H6F3N5O2/c7-6(8,9)4(16)12-1-2(10)13-5(11)14-3(1)15/h(H,12,16)(H5,10,11,13,14,15)","pKaH1",1.95,20,,"O6","Approximate","P35",,,"pyrimidine, 2,4-diamino-6-hydroxy-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6162","Nc1nc(N)c(NC(=O)C(F)(F)F)c(O)n1","InChI=1S/C6H6F3N5O2/c7-6(8,9)4(16)12-1-2(10)13-5(11)14-3(1)15/h(H,12,16)(H5,10,11,13,14,15)","pKa1",9.8,20,,"O5","Approximate","P35",,,"pyrimidine, 2,4-diamino-6-hydroxy-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20 (assumed)", +"perrin_supp6163","Cc1nc(N)nc(N)c1CC(C)C","InChI=1S/C9H16N4/c1-5(2)4-7-6(3)12-9(11)13-8(7)10/h5H,4H2,1-3H3,(H4,10,11,12,13)","pKaH1",8.06,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-isobutyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6164","Nc1cc(S)nc(N)n1","InChI=1S/C4H6N4S/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)","pKaH1",1.73,,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6164","Nc1cc(S)nc(N)n1","InChI=1S/C4H6N4S/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)","pKa1",10.19,,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6165","Nc1ncnc(S)c1N","InChI=1S/C4H6N4S/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)","pKaH1",2.27,,,"E",,"C13",,,"pyrimidine, 4,5-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6165","Nc1ncnc(S)c1N","InChI=1S/C4H6N4S/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)","pKa1",9.36,,,"E",,"C13",,,"pyrimidine, 4,5-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6165","Nc1ncnc(S)c1N","InChI=1S/C4H6N4S/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)","pKaH1",2.17,,,"O",,"C13",,,"pyrimidine, 4,5-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6165","Nc1ncnc(S)c1N","InChI=1S/C4H6N4S/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)","pKa1",9.33,,,"O",,"C13",,,"pyrimidine, 4,5-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6166","Nc1cc(N)nc(S)n1","InChI=1S/C4H6N4S/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)","pKaH1",5.02,"not_stated",,"O5","Uncertain","O4",,,"pyrimidine, 4,6-diamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6166","Nc1cc(N)nc(S)n1","InChI=1S/C4H6N4S/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)","pKa1",10.53,"not_stated",,"O5","Uncertain","O4",,,"pyrimidine, 4,6-diamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6167","COc1cnc(N)nc1N","InChI=1S/C5H8N4O/c1-10-3-2-8-5(7)9-4(3)6/h2H,1H3,(H4,6,7,8,9)","pKaH1",7.23,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6168","COc1cc(N)nc(N)n1","InChI=1S/C5H8N4O/c1-10-4-2-3(6)8-5(7)9-4/h2H,1H3,(H4,6,7,8,9)","pKaH1",5.48,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6169","COC(=O)c1cc(N)nc(N)n1","InChI=1S/C6H8N4O2/c1-12-5(11)3-2-4(7)10-6(8)9-3/h2H,1H3,(H4,7,8,9,10)","pKaH1",5.32,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-6-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6170","COc1ccc(Sc2cnc(N)nc2N)cc1","InChI=1S/C11H12N4OS/c1-16-7-2-4-8(5-3-7)17-9-6-14-11(13)15-10(9)12/h2-6H,1H3,(H4,12,13,14,15)","pKaH1",5.94,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(p-methoxyphenylthio)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6171","Cc1cnc(N)nc1N","InChI=1S/C5H8N4/c1-3-2-8-5(7)9-4(3)6/h2H,1H3,(H4,6,7,8,9)","pKaH1",7.69,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6172","Cc1cc(N)nc(N)n1","InChI=1S/C5H8N4/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H4,6,7,8,9)","pKaH1",7.63,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6173","CNc1cc(N)nc(N)n1","InChI=1S/C5H9N5/c1-8-4-2-3(6)9-5(7)10-4/h2H,1H3,(H5,6,7,8,9,10)","pKaH1",7.21,20,"In HCl solutions","O5","Approximate","R26",,,"pyrimidine, 2,4-diamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6173","CNc1cc(N)nc(N)n1","InChI=1S/C5H9N5/c1-8-4-2-3(6)9-5(7)10-4/h2H,1H3,(H5,6,7,8,9,10)","pKaH2",1.05,20,"In HCl solutions","O6","Approximate","R26",,,"pyrimidine, 2,4-diamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6174","Cc1ccc(Nc2cnc(N)nc2N)cc1","InChI=1S/C11H13N5/c1-7-2-4-8(5-3-7)15-9-6-14-11(13)16-10(9)12/h2-6,15H,1H3,(H4,12,13,14,16)","pKaH1",7.04,"not_stated","In aq. HCl solutions, Ho scale","O5","Uncertain","G7",,,"pyrimidine, 2,4-diamino-5-(4-methyl)anilino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6174","Cc1ccc(Nc2cnc(N)nc2N)cc1","InChI=1S/C11H13N5/c1-7-2-4-8(5-3-7)15-9-6-14-11(13)16-10(9)12/h2-6,15H,1H3,(H4,12,13,14,16)","pKaH2",-1.47,"not_stated","In aq. HCl solutions, Ho scale","O6","Uncertain","G7",,,"pyrimidine, 2,4-diamino-5-(4-methyl)anilino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6175","Cc1nc(N)nc(N)c1Oc1ccccc1","InChI=1S/C11H12N4O/c1-7-9(10(12)15-11(13)14-7)16-8-5-3-2-4-6-8/h2-6H,1H3,(H4,12,13,14,15)","pKaH1",6.47,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-6-methyl-5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6176","Cc1nc(N)nc(N)c1-c1ccccc1","InChI=1S/C11H12N4/c1-7-9(8-5-3-2-4-6-8)10(12)15-11(13)14-7/h2-6H,1H3,(H4,12,13,14,15)","pKaH1",7.4,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-6-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6177","Nc1cc(N2CCOCC2)nc(N)n1","InChI=1S/C8H13N5O/c9-6-5-7(12-8(10)11-6)13-1-3-14-4-2-13/h5H,1-4H2,(H4,9,10,11,12)","pKaH1",6.73,20,"In HCl solutions","O5","Approximate","R26",,,"pyrimidine, 2,4-diamino-6-morpholino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6177","Nc1cc(N2CCOCC2)nc(N)n1","InChI=1S/C8H13N5O/c9-6-5-7(12-8(10)11-6)13-1-3-14-4-2-13/h5H,1-4H2,(H4,9,10,11,12)","pKaH2",-0.35,20,"In HCl solutions","O6","Uncertain","R26",,,"pyrimidine, 2,4-diamino-6-morpholino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6178","Nc1ncc([N+](=O)[O-])c(N)n1","InChI=1S/C4H5N5O2/c5-3-2(9(10)11)1-7-4(6)8-3/h1H,(H4,5,6,7,8)","pKaH1",2.58,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6179","Nc1cnc(CCc2ccccc2)nc1N","InChI=1S/C12H14N4/c13-10-8-15-11(16-12(10)14)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7,13H2,(H2,14,15,16)","pKaH1",6.6,20,"I=0.01","O5","Approximate","B48",,,"pyrimidine, 4,5-diamino-2-phenethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6180","Nc1ncc(Oc2ccccc2)c(N)n1","InChI=1S/C10H10N4O/c11-9-8(6-13-10(12)14-9)15-7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)","pKaH1",6.26,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6181","Nc1cc(Oc2ccccc2)nc(N)n1","InChI=1S/C10H10N4O/c11-8-6-9(14-10(12)13-8)15-7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)","pKaH1",4.8,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-6-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6182","Nc1ncc(-c2ccccc2)c(N)n1","InChI=1S/C10H10N4/c11-9-8(6-13-10(12)14-9)7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)","pKaH1",6.9,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6183","Nc1cc(-c2ccccc2)nc(N)n1","InChI=1S/C10H10N4/c11-9-6-8(13-10(12)14-9)7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)","pKaH1",6.7,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6184","Nc1ncc(Nc2ccccc2)c(N)n1","InChI=1S/C10H11N5/c11-9-8(6-13-10(12)15-9)14-7-4-2-1-3-5-7/h1-6,14H,(H4,11,12,13,15)","pKaH1",6.79,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6185","Nc1cc(S(=O)(=O)O)nc(N)n1","InChI=1S/C4H6N4O3S/c5-2-1-3(12(9,10)11)8-4(6)7-2/h1H,(H,9,10,11)(H4,5,6,7,8)","pKa1",4.69,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-6-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6186","Nc1nc(N)c(-c2ccccc2)c(C(F)(F)F)n1","InChI=1S/C11H9F3N4/c12-11(13,14)8-7(6-4-2-1-3-5-6)9(15)18-10(16)17-8/h1-5H,(H4,15,16,17,18)","pKaH1",3.25,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-phenyl-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6187","Nc1cc(N2CCCCC2)nc(N)n1","InChI=1S/C9H15N5/c10-7-6-8(13-9(11)12-7)14-4-2-1-3-5-14/h6H,1-5H2,(H4,10,11,12,13)","pKaH1",7.2,20,"In H2SO4 solutions","O5","Approximate","R26",,,"pyrimidine, 2,4-diamino-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6187","Nc1cc(N2CCCCC2)nc(N)n1","InChI=1S/C9H15N5/c10-7-6-8(13-9(11)12-7)14-4-2-1-3-5-14/h6H,1-5H2,(H4,10,11,12,13)","pKaH2",0.58,20,"In HCl solutions","O6","Uncertain","R26",,,"pyrimidine, 2,4-diamino-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6187","Nc1cc(N2CCCCC2)nc(N)n1","InChI=1S/C9H15N5/c10-7-6-8(13-9(11)12-7)14-4-2-1-3-5-14/h6H,1-5H2,(H4,10,11,12,13)","pKaH2",0.85,20,"In H2SO4 solutions","O6","Uncertain","R26",,,"pyrimidine, 2,4-diamino-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6188","Nc1cc(N)nc(N2CCCCC2)n1","InChI=1S/C9H15N5/c10-7-6-8(11)13-9(12-7)14-4-2-1-3-5-14/h6H,1-5H2,(H4,10,11,12,13)","pKaH1",6.78,20,"pKs corrected by statistical factors","O5","Approximate","R26",,,"pyrimidine, 4,6-diamino-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6188","Nc1cc(N)nc(N2CCCCC2)n1","InChI=1S/C9H15N5/c10-7-6-8(11)13-9(12-7)14-4-2-1-3-5-14/h6H,1-5H2,(H4,10,11,12,13)","pKaH2",0.86,20,"In HCl solutions","O6","Approximate","R26",,,"pyrimidine, 4,6-diamino-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6189","Cn1c(N)c(N)c(=O)n(C)c1=O","InChI=1S/C6H10N4O2/c1-9-4(8)3(7)5(11)10(2)6(9)12/h7-8H2,1-2H3","pKaH1",4.44,20,"C=2.5x10-5M, I=0.01","O5","Approximate","B26",,,"pyrimidine, 4,5-diamino-1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6190","COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC","InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)","pKaH1",7.12,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(3',4',5'-trimethoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6191","COc1cc(-c2cnc(N)nc2N)cc(OC)c1OC","InChI=1S/C13H16N4O3/c1-18-9-4-7(5-10(19-2)11(9)20-3)8-6-16-13(15)17-12(8)14/h4-6H,1-3H3,(H4,14,15,16,17)","pKaH1",6.7,20,,"O5","Approximate","R25",,,"pyrimidine, 2,4-diamino-5-(3',4',5'-trimethoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6192","CC(O)(C1=NCCCC1)c1c(Cl)cccc1Cl","InChI=1S/C13H15Cl2NO/c1-13(17,11-7-2-3-8-16-11)12-9(14)5-4-6-10(12)15/h4-6,17H,2-3,7-8H2,1H3","pKaH1",10.81,25,"I=0.1(KCl), C=8x10-5 – 3x10-4M, “mixed” constants","E3bg","Uncertain","J2",,,"pyrimidine, 2-(o,o'-dichloro-C-hydroxy-C-methyl)benzyl-1,4,5,6-tetrahydro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6192","CC(O)(C1=NCCCC1)c1c(Cl)cccc1Cl","InChI=1S/C13H15Cl2NO/c1-13(17,11-7-2-3-8-16-11)12-9(14)5-4-6-10(12)15/h4-6,17H,2-3,7-8H2,1H3","pKa1",11.87,25,"I=0.1(KCl), C=8x10-5 – 3x10-4M, “mixed” constants","E3bg","Uncertain","J2",,,"pyrimidine, 2-(o,o'-dichloro-C-hydroxy-C-methyl)benzyl-1,4,5,6-tetrahydro-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp6194","CCN(CC)c1nc(C)cc(C)n1","InChI=1S/C10H17N3/c1-5-13(6-2)10-11-8(3)7-9(4)12-10/h7H,5-6H2,1-4H3","pKaH1",5.73,20,"C=0.001M","E3bg","Approximate","B80",,,"pyrimidine, 2-diethylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6195","CCNc1ncnc(O)c1N(CC)CC","InChI=1S/C10H18N4O/c1-4-11-9-8(14(5-2)6-3)10(15)13-7-12-9/h7H,4-6H2,1-3H3,(H2,11,12,13,15)","pKaH1",4.7,20,,,,"S58",,,"pyrimidine, 5-diethylamino-4-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","20+2", +"perrin_supp6195","CCNc1ncnc(O)c1N(CC)CC","InChI=1S/C10H18N4O/c1-4-11-9-8(14(5-2)6-3)10(15)13-7-12-9/h7H,4-6H2,1-3H3,(H2,11,12,13,15)","pKa1",10.63,20,,,,"S58",,,"pyrimidine, 5-diethylamino-4-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20+2", +"perrin_supp6196","CCC1(CC)C(=O)N(C)C(C)=NC1=S","InChI=1S/C10H16N2OS/c1-5-10(6-2)8(14)11-7(3)12(4)9(10)13/h5-6H2,1-4H3","pKaH1",-0.42,20,"Ho scale, aq. HCl solutions","O6","Uncertain","B100",,,"pyrimidine, 5,5-diethyl-1,4,5,6-tetrahydro-1,2-dimethyl-6-oxo-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6197","CCC1(CC)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O","InChI=1S/C15H25N3O4/c1-4-15(5-2)12(19)16-14(21)18(13(15)20)11(3)10-17-6-8-22-9-7-17/h11H,4-10H2,1-3H3,(H,16,19,21)","pKaH1",5.94,20,"C=0.01M","E3bg","Approximate","M14",,,"pyrimidine, 5,5-diethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(1-methyl-2-morpholinoethyl)-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6197","CCC1(CC)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O","InChI=1S/C15H25N3O4/c1-4-15(5-2)12(19)16-14(21)18(13(15)20)11(3)10-17-6-8-22-9-7-17/h11H,4-10H2,1-3H3,(H,16,19,21)","pKa1",8.4,20,"C=0.01M","E3bg","Approximate","M14",,,"pyrimidine, 5,5-diethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(1-methyl-2-morpholinoethyl)-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6198","Cc1nc(NN)c([N+](=O)[O-])c(NN)n1","InChI=1S/C5H9N7O2/c1-2-8-4(10-6)3(12(13)14)5(9-2)11-7/h6-7H2,1H3,(H2,8,9,10,11)","pKaH1",4.4,20,"I=0.01","O5","Approximate","B48",,,"pyrimidine, 4,6-dihydrazino-2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6199","O=C1N=C(O)N=C(O)C1(CCN1CCOCC1)c1ccccc1","InChI=1S/C16H19N3O4/c20-13-16(12-4-2-1-3-5-12,14(21)18-15(22)17-13)6-7-19-8-10-23-11-9-19/h1-5H,6-11H2,(H2,17,18,20,21,22)","pKaH1",5.56,20,"C=0.001M","E3bg","Approximate","M14",,,"pyrimidine, 4,5-dihydro-2,6-dihydroxy-5-(2-morpholinoethyl)-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6199","O=C1N=C(O)N=C(O)C1(CCN1CCOCC1)c1ccccc1","InChI=1S/C16H19N3O4/c20-13-16(12-4-2-1-3-5-12,14(21)18-15(22)17-13)6-7-19-8-10-23-11-9-19/h1-5H,6-11H2,(H2,17,18,20,21,22)","pKa1",8.57,20,"C=0.001M","E3bg","Approximate","M14",,,"pyrimidine, 4,5-dihydro-2,6-dihydroxy-5-(2-morpholinoethyl)-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6200","Cc1cnc(=O)n(C)c1","InChI=1S/C6H8N2O/c1-5-3-7-6(9)8(2)4-5/h3-4H,1-2H3","pKaH1",2.57,20,"I=0.01","O5","Approximate","B91",,,"pyrimidine, 1,2-dihydro-1,5-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6201","Cc1ccnc(=O)n1C","InChI=1S/C6H8N2O/c1-5-3-4-7-6(9)8(5)2/h3-4H,1-2H3","pKaH1",3.33,20,"I=0.01","O5","Uncertain","B91",,,"pyrimidine, 1,2-dihydro-1,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6202","Cc1cn(C)cnc1=O","InChI=1S/C6H8N2O/c1-5-3-8(2)4-7-6(5)9/h3-4H,1-2H3","pKaH1",2.44,20,"I=0.01","O5","Approximate","B91",,,"pyrimidine, 1,4-dihydro-1,5-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6203","Cc1cncn(C)c1=O","InChI=1S/C6H8N2O/c1-5-3-7-4-8(2)6(5)9/h3-4H,1-2H3","pKaH1",2.2,20,"I=0.01","O5","Approximate","B91",,,"pyrimidine, 1,6-dihydro-1,5-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6204","Cc1cc(C)n(O)c(=O)n1","InChI=1S/C6H8N2O2/c1-4-3-5(2)8(10)6(9)7-4/h3,10H,1-2H3","pKaH1",2.85,30,"I=0.1(NaCl), ""mixed"" constants","E3dg","Uncertain","Z11",,,"pyrimidine, 1,2-dihydro-1-hydroxy-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6204","Cc1cc(C)n(O)c(=O)n1","InChI=1S/C6H8N2O2/c1-4-3-5(2)8(10)6(9)7-4/h3,10H,1-2H3","pKa1",6.1,30,"I=0.1(NaCl), ""mixed"" constants","E3dg","Uncertain","Z11",,,"pyrimidine, 1,2-dihydro-1-hydroxy-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6205","N=c1ncccn1CCO","InChI=1S/C6H9N3O/c7-6-8-2-1-3-9(6)4-5-10/h1-3,7,10H,4-5H2","pKaH1",10.47,20,"I=0.01","O5","Approximate","B95",,,"pyrimidine, 1,2-dihydro-1-β-hydroxyethyl-2-imino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6207","Cn1cnc(=S)cc1O","InChI=1S/C5H6N2OS/c1-7-3-6-4(9)2-5(7)8/h2-3,8H,1H3","pKaH1",-1.13,20,"Ho scale","O6","Uncertain","B98",,,"pyrimidine, 1,4-dihydro-6-hydroxy-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6207","Cn1cnc(=S)cc1O","InChI=1S/C5H6N2OS/c1-7-3-6-4(9)2-5(7)8/h2-3,8H,1H3","pKa1",5.05,20,"C=0.001M","E3bg","Uncertain","B98",,,"pyrimidine, 1,4-dihydro-6-hydroxy-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp6208","Cn1cnc(O)cc1=S","InChI=1S/C5H6N2OS/c1-7-3-6-4(8)2-5(7)9/h2-3,8H,1H3","pKaH1",-2.2,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","B98",,,"pyrimidine, 1,6-dihydro-4-hydroxy-1-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6208","Cn1cnc(O)cc1=S","InChI=1S/C5H6N2OS/c1-7-3-6-4(8)2-5(7)9/h2-3,8H,1H3","pKa1",4.38,20,"C=0.001M","E3bg","Uncertain","B98",,,"pyrimidine, 1,6-dihydro-4-hydroxy-1-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp6209","Cc1ccn(C)c(=N)n1","InChI=1S/C6H9N3/c1-5-3-4-9(2)6(7)8-5/h3-4,7H,1-2H3","pKaH1",11.05,20,"I=0.01","O5","Approximate","B96",,,"pyrimidine, 1,2-dihydro-2-imino-1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6210","Cc1ccnc(=N)n1C","InChI=1S/C6H9N3/c1-5-3-4-8-6(7)9(5)2/h3-4,7H,1-2H3","pKaH1",10.86,20,"C=10-4M, I=0.01","O5","Approximate","B76a",,,"pyrimidine, 1,2-dihydro-2-imino-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6211","C#CCn1c(C)cc(C)nc1=N","InChI=1S/C9H11N3/c1-4-5-12-8(3)6-7(2)11-9(12)10/h1,6,10H,5H2,2-3H3","pKaH1",10.36,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 1,2-dihydro-2-imino-4,6-dimethyl-1-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6212","Cn1cc(I)cnc1=N","InChI=1S/C5H6IN3/c1-9-3-4(6)2-8-5(9)7/h2-3,7H,1H3","pKaH1",10.24,20,"""Practical' constant, I=0.1(NaCl)","O5","Approximate","P19",,,"pyrimidine, 1,2-dihydro-2-imino-5-iodo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6213","COc1cnc(=N)n(C)c1","InChI=1S/C6H9N3O/c1-9-4-5(10-2)3-8-6(9)7/h3-4,7H,1-2H3","pKaH1",11.44,20,"C=10-4M, I=0.01","O5","Approximate","B76a",,,"pyrimidine, 1,2-dihydro-2-imino-5-methoxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6214","COc1ccc(-c2cnc(=N)n(C)c2)cc1","InChI=1S/C12H13N3O/c1-15-8-10(7-14-12(15)13)9-3-5-11(16-2)6-4-9/h3-8,13H,1-2H3","pKaH1",10.88,20,"I=0.01, “practical” constant","O5","Approximate","B76b",,,"pyrimidine, 1,2-dihydro-2-imino-5-(4-methoxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6215","CNc1ccn(C)c(=N)n1","InChI=1S/C6H10N4/c1-8-5-3-4-10(2)6(7)9-5/h3-4H,1-2H3,(H2,7,8,9)","pKaH1",13.14,20,,"O7","Approximate","B101",,,"pyrimidine, 1,2-dihydro-2-imino-1-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6216","Cn1cc(-c2ccc([N+](=O)[O-])cc2)cnc1=N","InChI=1S/C11H10N4O2/c1-14-7-9(6-13-11(14)12)8-2-4-10(5-3-8)15(16)17/h2-7,12H,1H3","pKaH1",10.05,20,"I=0.01, “practical” constant","O5","Approximate","B76b",,,"pyrimidine, 1,2-dihydro-2-imino-1-methyl-5-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6217","Cn1cc(-c2ccccc2)cnc1=N","InChI=1S/C11H11N3/c1-14-8-10(7-13-11(14)12)9-5-3-2-4-6-9/h2-8,12H,1H3","pKaH1",10.75,20,"I=0.01, “practical” constant","O5","Approximate","B76b",,,"pyrimidine, 1,2-dihydro-2-imino-1-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6218","Cc1ccc(-c2cnc(=N)n(C)c2)cc1","InChI=1S/C12H13N3/c1-9-3-5-10(6-4-9)11-7-14-12(13)15(2)8-11/h3-8,13H,1-2H3","pKaH1",10.82,20,"I=0.01, “practical” constant","O5","Approximate","B76b",,,"pyrimidine, 1,2-dihydro-2-imino-1-methyl-5-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6219","N=c1ncccn1Cc1ccc([N+](=O)[O-])cc1","InChI=1S/C11H10N4O2/c12-11-13-6-1-7-14(11)8-9-2-4-10(5-3-9)15(16)17/h1-7,12H,8H2","pKaH1",9.59,20,"I=0.01","O5","Approximate","B95",,,"pyrimidine, 1,2-dihydro-2-imino-1-p-nitrobenzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6220","CCCn1cccnc1=N","InChI=1S/C7H11N3/c1-2-5-10-6-3-4-9-7(10)8/h3-4,6,8H,2,5H2,1H3","pKaH1",10.91,20,"I=0.01","O5","Approximate","B95",,,"pyrimidine, 1,2-dihydro-2-imino-1-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6221","C#CCn1cccnc1=N","InChI=1S/C7H7N3/c1-2-5-10-6-3-4-9-7(10)8/h1,3-4,6,8H,5H2","pKaH1",9.99,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 1,2-dihydro-2-imino-1-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6222","Cc1nc(=N)n(C)c(C)c1-c1ccc([N+](=O)[O-])cc1","InChI=1S/C13H14N4O2/c1-8-12(9(2)16(3)13(14)15-8)10-4-6-11(7-5-10)17(18)19/h4-7,14H,1-3H3","pKaH1",11.03,20,"C=10-4M, I=0.01","O5","Approximate","B76a",,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-5-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6223","Cc1nc(=N)n(C)c(C)c1-c1ccccc1","InChI=1S/C13H15N3/c1-9-12(11-7-5-4-6-8-11)10(2)16(3)13(14)15-9/h4-8,14H,1-3H3","pKaH1",11.48,20,"C=10-4M, I=0.01","O5","Approximate","B76a",,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6224","CCCc1c(C)nc(=N)n(C)c1C","InChI=1S/C10H17N3/c1-5-6-9-7(2)12-10(11)13(4)8(9)3/h11H,5-6H2,1-4H3","pKaH1",12.21,20,,"O7","Approximate","B76",,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6225","CC#Cc1c(C)nc(=N)n(C)c1C","InChI=1S/C10H13N3/c1-5-6-9-7(2)12-10(11)13(4)8(9)3/h11H,1-4H3","pKaH1",10.92,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-5-(prop-1-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6226","C#CCc1c(C)nc(=N)n(C)c1C","InChI=1S/C10H13N3/c1-5-6-9-7(2)12-10(11)13(4)8(9)3/h1,11H,6H2,2-4H3","pKaH1",11.5,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-5-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6227","CC(C)Cn1cccnc1=O","InChI=1S/C8H12N2O/c1-7(2)6-10-5-3-4-9-8(10)11/h3-5,7H,6H2,1-2H3","pKaH1",2.7,20,"I=0.01","O5","Approximate","B91",,,"pyrimidine, 1,2-dihydro-1-isobutyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6228","CC(C)n1cccnc1=O","InChI=1S/C7H10N2O/c1-6(2)9-5-3-4-8-7(9)10/h3-6H,1-2H3","pKaH1",2.88,20,"I=0.01","O5","Approximate","B91",,,"pyrimidine, 1,2-dihydro-1-isopropyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6229","COn1c(C)cc(C)nc1=O","InChI=1S/C7H10N2O2/c1-5-4-6(2)9(11-3)7(10)8-5/h4H,1-3H3","pKaH1",3.1,30,"I=0.1(NaCl), “mixed” constant","E3dg","Uncertain","Z11",,,"pyrimidine, 1,2-dihydro-1-methoxy-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6230","COc1cc(=O)ncn1C","InChI=1S/C6H8N2O2/c1-8-4-7-5(9)3-6(8)10-2/h3-4H,1-2H3","pKaH1","~-2.7",23,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","K13",,,"pyrimidine, 1,4-dihydro-6-methoxy-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1","H2SO4" +"perrin_supp6230","COc1cc(=O)ncn1C","InChI=1S/C6H8N2O2/c1-8-4-7-5(9)3-6(8)10-2/h3-4H,1-2H3","pKaH1",-2.18,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","B99",,,"pyrimidine, 1,4-dihydro-6-methoxy-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6231","COc1cc(=O)n(C)cn1","InChI=1S/C6H8N2O2/c1-8-4-7-5(10-2)3-6(8)9/h3-4H,1-2H3","pKaH1",-0.44,20,"Ho scale","O6","Uncertain","B98",,,"pyrimidine, 1,6-dihydro-4-methoxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6231","COc1cc(=O)n(C)cn1","InChI=1S/C6H8N2O2/c1-8-4-7-5(10-2)3-6(8)9/h3-4H,1-2H3","pKaH1",-0.4,23,"Ho scale","O6","Uncertain","K13",,,"pyrimidine, 1,6-dihydro-4-methoxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp6232","COc1cc(=S)n(C)cn1","InChI=1S/C6H8N2OS/c1-8-4-7-5(9-2)3-6(8)10/h3-4H,1-2H3","pKaH1",-1.65,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","B98",,,"pyrimidine, 1,6-dihydro-4-methoxy-1-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6233","COc1ccc(-c2cnc(=O)n(C)c2)cc1","InChI=1S/C12H12N2O2/c1-14-8-10(7-13-12(14)15)9-3-5-11(16-2)6-4-9/h3-8H,1-2H3","pKaH1",2.08,20,"C=2x10-4M, in HCl and chloroacetate buffers","O6","Approximate","B92",,,"pyrimidine, 1,2-dihydro-5-p-methoxyphenyl-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6234","CN=c1cc[nH]c(=NC)n1C","InChI=1S/C7H12N4/c1-8-6-4-5-10-7(9-2)11(6)3/h4-5H,1-3H3,(H,9,10)","pKaH1",11.59,20,"C=2x10-5M, as hydriodide, I=0.01, neutral molecule unstable in alkaline solutions","O5","Approximate","B73",,,"pyrimidine, 1,6-dihydro-1-methyl-2,6-bismethylimino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"alkale" +"perrin_supp6235","CNc1cc(=O)n(C)cn1","InChI=1S/C6H9N3O/c1-7-5-3-6(10)9(2)4-8-5/h3-4,7H,1-2H3","pKaH1",0.82,20,"Ho scale, aq. HCl solutions","O6","Uncertain","B103",,,"pyrimidine, 1,6-dihydro-1-methyl-4-methylamino-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6236","CN=c1ncccn1C","InChI=1S/C6H9N3/c1-7-6-8-4-3-5-9(6)2/h3-5H,1-2H3","pKaH1",11.69,20,"I=0.01","O5","Approximate","B88",,,"pyrimidine, 1,2-dihydro-1-methyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6237","CNc1cc(=S)n(C)cn1","InChI=1S/C6H9N3S/c1-7-5-3-6(10)9(2)4-8-5/h3-4,7H,1-2H3","pKaH1",-0.48,20,"Ho scale","O6","Uncertain","B103",,,"pyrimidine, 1,6-dihydro-1-methyl-4-methylamino-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6238","CSc1cc(=O)ncn1C","InChI=1S/C6H8N2OS/c1-8-4-7-5(9)3-6(8)10-2/h3-4H,1-2H3","pKaH1",1.77,20,"Ho scale, aq. HCl solutions","O6","Approximate","B98",,,"pyrimidine, 1.4-dihydro-1-methyl-6-methylthio-4-oxo-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6239","CSc1cc(=O)n(C)cn1","InChI=1S/C6H8N2OS/c1-8-4-7-5(10-2)3-6(8)9/h3-4H,1-2H3","pKaH1",0.13,20,"Ho scale, aq. HCl solutions","O6","Approximate","B98",,,"pyrimidine, 1,6-dihydro-1-methyl-4-methylthio-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6240","Cn1cc(-c2ccc([N+](=O)[O-])cc2)cnc1=O","InChI=1S/C11H9N3O3/c1-13-7-9(6-12-11(13)15)8-2-4-10(5-3-8)14(16)17/h2-7H,1H3","pKaH1",1.53,20,"Ho scale, aq. HCl solutions","O6","Approximate","B92",,,"pyrimidine, 1,2-dihydro-1-methyl-5-p-nitrophenyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6241","Cn1cnc(=O)c(-c2ccc([N+](=O)[O-])cc2)c1","InChI=1S/C11H9N3O3/c1-13-6-10(11(15)12-7-13)8-2-4-9(5-3-8)14(16)17/h2-7H,1H3","pKaH1",1.4,20,"Ho scale, aq. HCl solutions","O6","Approximate","B92",,,"pyrimidine, 1,4-dihydro-1-methyl-5-p-nitrophenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6242","Cn1cncc(-c2ccc([N+](=O)[O-])cc2)c1=O","InChI=1S/C11H9N3O3/c1-13-7-12-6-10(11(13)15)8-2-4-9(5-3-8)14(16)17/h2-7H,1H3","pKaH1",1.25,20,"Ho scale, aq. HCl solutions","O6","Approximate","B92",,,"pyrimidine, 1,6-dihydro-1-methyl-5-p-nitrophenyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6243","Cn1cc(-c2ccccc2)cnc1=O","InChI=1S/C11H10N2O/c1-13-8-10(7-12-11(13)14)9-5-3-2-4-6-9/h2-8H,1H3","pKaH1",2.01,20,"Ho scale, aq. HCl solutions","O6","Uncertain","B92",,,"pyrimidine, 1,2-dihydro-1-methyl-2-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6244","Cn1cnc(=O)c(-c2ccccc2)c1","InChI=1S/C11H10N2O/c1-13-7-10(11(14)12-8-13)9-5-3-2-4-6-9/h2-8H,1H3","pKaH1",1.99,20,"Ho scale, aq. HCl solutions","O6","Approximate","B92",,,"pyrimidine, 1,4-dihydro-1-methyl-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6245","Cn1cncc(-c2ccccc2)c1=O","InChI=1S/C11H10N2O/c1-13-8-12-7-10(11(13)14)9-5-3-2-4-6-9/h2-8H,1H3","pKaH1",1.5,20,"Ho scale, aq. HCl solutions","O6","Approximate","B92",,,"pyrimidine, 1,6-dihydro-1-methyl-6-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6246","Cc1ccc(-c2cnc(=O)n(C)c2)cc1","InChI=1S/C12H12N2O/c1-9-3-5-10(6-4-9)11-7-13-12(15)14(2)8-11/h3-8H,1-2H3","pKaH1",2.07,20,"Ho scale, aq. HCl solutions","O6","Approximate","B92",,,"pyrimidine, 1,2-dihydro-1-methyl-2-oxo-5-p-tolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6247","CCCn1cccnc1=O","InChI=1S/C7H10N2O/c1-2-5-9-6-3-4-8-7(9)10/h3-4,6H,2,5H2,1H3","pKaH1",2.7,20,"I=0.01","O5","Approximate","B91",,,"pyrimidine, 1,2-dihydro-2-oxo-1-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6248","Oc1cc(O)ncn1","InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)","pKaH1",-0.3,23,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","K13",,,"pyrimidine, 4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1","H2SO4" +"perrin_supp6248","Oc1cc(O)ncn1","InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)","pKa1",5.4,23,"In aq. H2SO4 solutions, Ho scale","O5","Uncertain","K13",,,"pyrimidine, 4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","23+1","H2SO4" +"perrin_supp6248","Oc1cc(O)ncn1","InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)","pKaH1",-0.26,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","B99",,,"pyrimidine, 4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6250","CC(C)c1c(O)ncnc1O","InChI=1S/C7H10N2O2/c1-4(2)5-6(10)8-3-9-7(5)11/h3-4H,1-2H3,(H2,8,9,10,11)","pKaH1",-0.59,20,"Ho scale","O6","Uncertain","B100",,,"pyrimidine, 4,6-dihydroxy-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6250","CC(C)c1c(O)ncnc1O","InChI=1S/C7H10N2O2/c1-4(2)5-6(10)8-3-9-7(5)11/h3-4H,1-2H3,(H2,8,9,10,11)","pKa1",5.42,20,"C=0.005M","E3bg","Approximate","B100",,,"pyrimidine, 4,6-dihydroxy-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6251","Oc1cc(O)nc(S)n1","InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)","pKaH2",-6.71,21,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","S50",,,"pyrimidine, 4,6-dihydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6251","Oc1cc(O)nc(S)n1","InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)","pKaH1",-4.39,21,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","S50",,,"pyrimidine, 4,6-dihydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6251","Oc1cc(O)nc(S)n1","InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)","pKa1",3.7,21,"In 4% ethanol solutions","O5","Uncertain","S50",,,"pyrimidine, 4,6-dihydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"ethanol" +"perrin_supp6251","Oc1cc(O)nc(S)n1","InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)","pKa2",7.89,21,"In 4% ethanol solutions","O5","Uncertain","S50",,,"pyrimidine, 4,6-dihydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"ethanol" +"perrin_supp6252","Cc1nc(O)cc(O)n1","InChI=1S/C5H6N2O2/c1-3-6-4(8)2-5(9)7-3/h2H,1H3,(H2,6,7,8,9)","pKaH1",0.21,20,"Ho scale, aq. HCl solutions","O6","Uncertain","B99",,,"pyrimidine, 4,6-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6252","Cc1nc(O)cc(O)n1","InChI=1S/C5H6N2O2/c1-3-6-4(8)2-5(9)7-3/h2H,1H3,(H2,6,7,8,9)","pKa1",6.35,20,"C=0.005M","E3bg","Approximate","B99",,,"pyrimidine, 4,6-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6253","Cc1c(O)ncnc1O","InChI=1S/C5H6N2O2/c1-3-4(8)6-2-7-5(3)9/h2H,1H3,(H2,6,7,8,9)","pKaH1",-0.51,20,"Ho scale","O6","Uncertain","B100",,,"pyrimidine, 4,6-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6253","Cc1c(O)ncnc1O","InChI=1S/C5H6N2O2/c1-3-4(8)6-2-7-5(3)9/h2H,1H3,(H2,6,7,8,9)","pKa1",6.03,20,"C=0.005M","E3bg","Approximate","B100",,,"pyrimidine, 4,6-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6254","Cc1ccccc1Nc1cnc(O)nc1O","InChI=1S/C11H11N3O2/c1-7-4-2-3-5-8(7)13-9-6-12-11(16)14-10(9)15/h2-6,13H,1H3,(H2,12,14,15,16)","pKaH1",-1.34,"not_stated","In aq. HCl solutions, Ho scale","O6","Uncertain","G7",,,"pyrimidine, 2,4-dihydroxy-5-(2-methyl)anilino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6254","Cc1ccccc1Nc1cnc(O)nc1O","InChI=1S/C11H11N3O2/c1-7-4-2-3-5-8(7)13-9-6-12-11(16)14-10(9)15/h2-6,13H,1H3,(H2,12,14,15,16)","pKa1",9.12,"not_stated","In aq. HCl solutions, Ho scale","O5","Uncertain","G7",,,"pyrimidine, 2,4-dihydroxy-5-(2-methyl)anilino-","['manual_no_smiles']",1,,"perrin_supp",,"A",,"HCl" +"perrin_supp6255","Cc1ccc(Nc2cnc(O)nc2O)cc1","InChI=1S/C11H11N3O2/c1-7-2-4-8(5-3-7)13-9-6-12-11(16)14-10(9)15/h2-6,13H,1H3,(H2,12,14,15,16)","pKaH1",-0.66,"not_stated","In aq. HCl solutions, Ho scale","O6","Uncertain","G7",,,"pyrimidine, 2,4-dihydroxy-5-(4-methyl)anilino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6255","Cc1ccc(Nc2cnc(O)nc2O)cc1","InChI=1S/C11H11N3O2/c1-7-2-4-8(5-3-7)13-9-6-12-11(16)14-10(9)15/h2-6,13H,1H3,(H2,12,14,15,16)","pKa1",9.12,"not_stated","In aq. HCl solutions, Ho scale","O5","Uncertain","G7",,,"pyrimidine, 2,4-dihydroxy-5-(4-methyl)anilino-","['manual_no_smiles']",1,,"perrin_supp",,"A",,"HCl" +"perrin_supp6256","Cc1ccc(Nc2c(C)nc(O)nc2O)cc1","InChI=1S/C12H13N3O2/c1-7-3-5-9(6-4-7)14-10-8(2)13-12(17)15-11(10)16/h3-6,14H,1-2H3,(H2,13,15,16,17)","pKaH1",-0.99,"not_stated","In aq. HCl solutions, Ho scale","O6","Uncertain","G7",,,"pyrimidine, 2,4-dihydroxy-6-methyl-5-(4-methyl)anilino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6256","Cc1ccc(Nc2c(C)nc(O)nc2O)cc1","InChI=1S/C12H13N3O2/c1-7-3-5-9(6-4-7)14-10-8(2)13-12(17)15-11(10)16/h3-6,14H,1-2H3,(H2,13,15,16,17)","pKa1",9.57,"not_stated","In aq. HCl solutions, Ho scale","O5","Uncertain","G7",,,"pyrimidine, 2,4-dihydroxy-6-methyl-5-(4-methyl)anilino-","['manual_no_smiles']",1,,"perrin_supp",,"A",,"HCl" +"perrin_supp6257","Cc1ccc[n+](-c2nc(O)nc(O)c2[N+](=O)[O-])c1","InChI=1S/C10H8N4O4/c1-6-3-2-4-13(5-6)8-7(14(17)18)9(15)12-10(16)11-8/h2-5H,1H3,(H-,11,12,15,16)/p+1","pKaH1",-0.12,20,,"O6","Uncertain","B107",,,"pyrimidine, 2,4-dihydroxy-6-(3-methylpyridinium)-5-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6258","Cc1cc[n+](-c2nc(O)nc(O)c2[N+](=O)[O-])cc1","InChI=1S/C10H8N4O4/c1-6-2-4-13(5-3-6)8-7(14(17)18)9(15)12-10(16)11-8/h2-5H,1H3,(H-,11,12,15,16)/p+1","pKaH1",0.14,20,,"O6","Uncertain","B107",,,"pyrimidine, 2,4-dihydroxy-6-(4-methylpyridinium)-5-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6260","CCCc1nc(O)cc(O)n1","InChI=1S/C7H10N2O2/c1-2-3-5-8-6(10)4-7(11)9-5/h4H,2-3H2,1H3,(H2,8,9,10,11)","pKaH1",0.23,20,"Ho scale, aq. HCl solutions","O5","Uncertain","B99",,,"pyrimidine, 4,6-dihydroxy-2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6260","CCCc1nc(O)cc(O)n1","InChI=1S/C7H10N2O2/c1-2-3-5-8-6(10)4-7(11)9-5/h4H,2-3H2,1H3,(H2,8,9,10,11)","pKa1",6.35,20,"C=0.005M","E3bg","Approximate","B99",,,"pyrimidine, 4,6-dihydroxy-2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6261","Sc1cc(S)ncn1","InChI=1S/C4H4N2S2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)","pKaH2",-7.2,21,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","S50",,,"pyrimidine, 4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6261","Sc1cc(S)ncn1","InChI=1S/C4H4N2S2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)","pKaH1",-2.3,21,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","S50",,,"pyrimidine, 4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6261","Sc1cc(S)ncn1","InChI=1S/C4H4N2S2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)","pKa1",3.6,21,"In 4% ethanol solutions","O5","Uncertain","S50",,,"pyrimidine, 4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"ethanol" +"perrin_supp6261","Sc1cc(S)ncn1","InChI=1S/C4H4N2S2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)","pKa2",9.7,21,"In 4% ethanol solutions","O5","Uncertain","S50",,,"pyrimidine, 4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"ethanol" +"perrin_supp6262","COc1cc(OC)ncn1","InChI=1S/C6H8N2O2/c1-9-5-3-6(10-2)8-4-7-5/h3-4H,1-2H3","pKaH1",1.5,23,"Ho scale, aq. HCl solutions","O6","Uncertain","K13",,,"pyrimidine, 4,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH","23+1","HCl" +"perrin_supp6262","COc1cc(OC)ncn1","InChI=1S/C6H8N2O2/c1-9-5-3-6(10-2)8-4-7-5/h3-4H,1-2H3","pKaH1",1.49,20,"Ho scale, aq. HCl solutions","O6","Approximate","B99",,,"pyrimidine, 4,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6263","COc1cnc(C)nc1OC","InChI=1S/C7H10N2O2/c1-5-8-4-6(10-2)7(9-5)11-3/h4H,1-3H3","pKaH1",4.11,25,,"E3bg, O","Uncertain","M18",,,"pyrimidine, 4,5-dimethoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6264","CN(C)c1ncccn1","InChI=1S/C6H9N3/c1-9(2)6-7-4-3-5-8-6/h3-5H,1-2H3","pKaH1",4.15,20,"C=0.001M","E3bg","Approximate","B80",,,"pyrimidine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6264","CN(C)c1ncccn1","InChI=1S/C6H9N3/c1-9(2)6-7-4-3-5-8-6/h3-5H,1-2H3","pKaH1",3.87,25,"C=0.001-0.01M","E3bg","Approximate","C34",,,"pyrimidine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6265","CN(C)c1ccncn1","InChI=1S/C6H9N3/c1-9(2)6-3-4-7-5-8-6/h3-5H,1-2H3","pKaH1",6.37,25,"C=0.001-0.01M","E3bg","Approximate","C34",,,"pyrimidine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6266","CN(C)c1cncnc1","InChI=1S/C6H9N3/c1-9(2)6-3-7-5-8-4-6/h3-5H,1-2H3","pKaH1",2.96,25,"C=0.001-0.01M","E3bg","Approximate","C34",,,"pyrimidine, 5-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6266","CN(C)c1cncnc1","InChI=1S/C6H9N3/c1-9(2)6-3-7-5-8-4-6/h3-5H,1-2H3","pKaH1",2.96,25,"C=0.001-0.01M","O5","Approximate","C34",,,"pyrimidine, 5-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6267","CN(C)c1nc(=N)ccn1C","InChI=1S/C7H12N4/c1-10(2)7-9-6(8)4-5-11(7)3/h4-5,8H,1-3H3","pKaH1",13.51,20,,"O7","Approximate","B101",,,"pyrimidine, 2-dimethylamino-1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6268","CN=c1nc(N(C)C)ccn1C","InChI=1S/C8H14N4/c1-9-8-10-7(11(2)3)5-6-12(8)4/h5-6H,1-4H3","pKaH1",13.85,20,,"O7","Approximate","B101",,,"pyrimidine, 4-dimethylamino-1,2-dihydro-1-methyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6269","CN(C)c1nccc(=O)n1C","InChI=1S/C7H11N3O/c1-9(2)7-8-5-4-6(11)10(7)3/h4-5H,1-3H3","pKaH1",3.46,20,"C=0.01M","E3bg","Approximate","B103",,,"pyrimidine, 2-dimethylamino-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6270","CN(C)c1ccnc(=O)n1C","InChI=1S/C7H11N3O/c1-9(2)6-4-5-8-7(11)10(6)3/h4-5H,1-3H3","pKaH1",6.02,20,"C=0.005M","E3bg","Approximate","B102",,,"pyrimidine, 4-dimethylamino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6271","CN(C)c1nccc(=S)n1C","InChI=1S/C7H11N3S/c1-9(2)7-8-5-4-6(11)10(7)3/h4-5H,1-3H3","pKaH1",1.97,20,"C=0.01M","E3bg","Approximate","B103",,,"pyrimidine, 2-dimethylamino-1,6-dihydro-1-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6272","CN(C)c1ccn(C)c(=S)n1","InChI=1S/C7H11N3S/c1-9(2)6-4-5-10(3)7(11)8-6/h4-5H,1-3H3","pKaH1",2.59,20,"C=0.01M","E3bg","Approximate","B103",,,"pyrimidine, 4-dimethylamino-1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6273","CN(C)c1cc(=S)n(C)cn1","InChI=1S/C7H11N3S/c1-9(2)6-4-7(11)10(3)5-8-6/h4-5H,1-3H3","pKaH1",-0.8,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","B103",,,"pyrimidine, 4-dimethylamino-1,6-dihydro-1-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6274","Cc1cc(N(C)C)nc(C)n1","InChI=1S/C8H13N3/c1-6-5-8(11(3)4)10-7(2)9-6/h5H,1-4H3","pKaH1",7.72,20,"C=0.001M","E3bg","Approximate","B80",,,"pyrimidine, 4-dimethylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6275","CCOC(=O)c1cnc(C)nc1N(C)C","InChI=1S/C10H15N3O2/c1-5-15-10(14)8-6-11-7(2)12-9(8)13(3)4/h6H,5H2,1-4H3","pKaH1",5.54,25,,"E3bg","Uncertain","M18",,,"pyrimidine, 4-dimethylamino-5-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6276","CCOc1nc(N(C)C)ncc1[N+](=O)[O-]","InChI=1S/C8H12N4O3/c1-4-15-7-6(12(13)14)5-9-8(10-7)11(2)3/h5H,4H2,1-3H3","pKaH1",1.25,20,,"O6","Uncertain","B107",,,"pyrimidine, 2-dimethylamino-4-ethoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6277","CN(C)c1ncc([N+](=O)[O-])c(NC2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1","InChI=1S/C12H19N5O8/c1-16(2)11-13-3-5(17(23)24)10(14-11)15-12(22)9(21)8(20)7(19)6(4-18)25-12/h3,6-9,18-22H,4H2,1-2H3,(H,13,14,15)/t6-,7-,8+,9-,12?/m1/s1","pKaH1",2.27,20,,"O","Uncertain","P27",,,"pyrimidine, 2-dimethylamino-4-D-glucopyranosamino-5-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6278","CN(C)c1nccc(O)n1","InChI=1S/C6H9N3O/c1-9(2)6-7-4-3-5(10)8-6/h3-4H,1-2H3,(H,7,8,10)","pKaH1",3.65,20,"C=0.01M","E3bg","Approximate","B103",,,"pyrimidine, 2-dimethylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6278","CN(C)c1nccc(O)n1","InChI=1S/C6H9N3O/c1-9(2)6-7-4-3-5(10)8-6/h3-4H,1-2H3,(H,7,8,10)","pKa1",9.91,20,"C=0.005M","E3bg","Approximate","B103",,,"pyrimidine, 2-dimethylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6279","CN(C)c1nccc(S)n1","InChI=1S/C6H9N3S/c1-9(2)6-7-4-3-5(10)8-6/h3-4H,1-2H3,(H,7,8,10)","pKaH1",2.17,20,"C=0.01M","E3bg","Approximate","B103",,,"pyrimidine, 2-dimethylamino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6279","CN(C)c1nccc(S)n1","InChI=1S/C6H9N3S/c1-9(2)6-7-4-3-5(10)8-6/h3-4H,1-2H3,(H,7,8,10)","pKa1",8.04,20,"C=0.005M","E3bg","Approximate","B103",,,"pyrimidine, 2-dimethylamino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20 (assumed)", +"perrin_supp6280","CN(C)c1ccnc(S)n1","InChI=1S/C6H9N3S/c1-9(2)5-3-4-7-6(10)8-5/h3-4H,1-2H3,(H,7,8,10)","pKaH1",2.37,20,"C=0.01M","E3bg","Approximate","B103",,,"pyrimidine, 4-dimethylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6280","CN(C)c1ccnc(S)n1","InChI=1S/C6H9N3S/c1-9(2)5-3-4-7-6(10)8-5/h3-4H,1-2H3,(H,7,8,10)","pKa1",11.18,20,"I=0.01","O5","Uncertain","B103",,,"pyrimidine, 4-dimethylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6281","CN(C)c1cc(S)ncn1","InChI=1S/C6H9N3S/c1-9(2)5-3-6(10)8-4-7-5/h3-4H,1-2H3,(H,7,8,10)","pKaH1",-0.27,20,"Ho scale, aq. HCl solutions","O6","Uncertain","B103",,,"pyrimidine, 4-dimethylamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6281","CN(C)c1cc(S)ncn1","InChI=1S/C6H9N3S/c1-9(2)5-3-6(10)8-4-7-5/h3-4H,1-2H3,(H,7,8,10)","pKa1",9.5,20,"C=0.005M","E3bg","Uncertain","B103",,,"pyrimidine, 4-dimethylamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6282","COc1ccnc(N(C)C)n1","InChI=1S/C7H11N3O/c1-10(2)7-8-5-4-6(9-7)11-3/h4-5H,1-3H3","pKaH1",5.85,20,"C=0.005M","E3bg","Approximate","B4",,,"pyrimidine, 2-dimethylamino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6283","COc1nccc(N(C)C)n1","InChI=1S/C7H11N3O/c1-10(2)6-4-5-8-7(9-6)11-3/h4-5H,1-3H3","pKaH1",6.17,20,"I=0.01","O5","Approximate","B93",,,"pyrimidine, 4-dimethylamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6283","COc1nccc(N(C)C)n1","InChI=1S/C7H11N3O/c1-10(2)6-4-5-8-7(9-6)11-3/h4-5H,1-3H3","pKaH1",6.17,,"No details",,"Uncertain","W12",,,"pyrimidine, 4-dimethylamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6284","Cc1nccc(N(C)C)n1","InChI=1S/C7H11N3/c1-6-8-5-4-7(9-6)10(2)3/h4-5H,1-3H3","pKaH1",7.49,25,,"E3bg","Uncertain","M18",,,"pyrimidine, 4-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6285","CNc1ccnc(N(C)C)n1","InChI=1S/C7H12N4/c1-8-6-4-5-9-7(10-6)11(2)3/h4-5H,1-3H3,(H,8,9,10)","pKaH1",8.08,20,"C=0.005M","E3bg","Approximate","B101",,,"pyrimidine, 2-dimethylamino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6286","CNc1nc(N(C)C)ncc1[N+](=O)[O-]","InChI=1S/C7H11N5O2/c1-8-6-5(12(13)14)4-9-7(10-6)11(2)3/h4H,1-3H3,(H,8,9,10)","pKaH1",3.7,20,,"O","Uncertain","P26",,,"pyrimidine, 2-dimethylamino-4-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6287","CNc1ncnc(N(C)C)c1[N+](=O)[O-]","InChI=1S/C7H11N5O2/c1-8-6-5(12(13)14)7(11(2)3)10-4-9-6/h4H,1-3H3,(H,8,9,10)","pKaH1",2.85,20,"I=0.01","O5","Approximate","B90",,,"pyrimidine, 4-dimethylamino-6-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6288","CSc1ccnc(N(C)C)n1","InChI=1S/C7H11N3S/c1-10(2)7-8-5-4-6(9-7)11-3/h4-5H,1-3H3","pKaH1",5.02,20,"C=0.005M","E3bg","Approximate","B103",,,"pyrimidine, 2-dimethylamino-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6289","CSc1nccc(N(C)C)n1","InChI=1S/C7H11N3S/c1-10(2)6-4-5-8-7(9-6)11-3/h4-5H,1-3H3","pKaH1",5.71,20,"C=0.005M","E3bg","Approximate","B103",,,"pyrimidine, 4-dimethylamino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6290","CSc1cc(N(C)C)ncn1","InChI=1S/C7H11N3S/c1-10(2)6-4-7(11-3)9-5-8-6/h4-5H,1-3H3","pKaH1",4.55,20,"C=0.005M","E3bg","Approximate","B103",,,"pyrimidine, 4-dimethylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6291","CN(C)c1ccc(-c2cnc(=N)n(C)c2)cc1","InChI=1S/C13H16N4/c1-16(2)12-6-4-10(5-7-12)11-8-15-13(14)17(3)9-11/h4-9,14H,1-3H3","pKaH1",11.26,20,"I=0.01, “practical” constants","O5","Approximate","B76b",,,"pyrimidine, 5-(4-dimethylaminophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6291","CN(C)c1ccc(-c2cnc(=N)n(C)c2)cc1","InChI=1S/C13H16N4/c1-16(2)12-6-4-10(5-7-12)11-8-15-13(14)17(3)9-11/h4-9,14H,1-3H3","pKaH2",3.19,20,"I=0.01, “practical” constants","O5","Approximate","B76b",,,"pyrimidine, 5-(4-dimethylaminophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6292","COc1ncc(-c2ccc(N(C)C)cc2)cn1","InChI=1S/C13H15N3O/c1-16(2)12-6-4-10(5-7-12)11-8-14-13(17-3)15-9-11/h4-9H,1-3H3","pKaH1",4.31,20,"I=0.01","O5","Approximate","B92",,,"pyrimidine, 5-(4-dimethylaminophenyl)-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6292","COc1ncc(-c2ccc(N(C)C)cc2)cn1","InChI=1S/C13H15N3O/c1-16(2)12-6-4-10(5-7-12)11-8-14-13(17-3)15-9-11/h4-9H,1-3H3","pKaH2",0.22,20,"Ho scale, aq. HCl solutions","O6","Uncertain","B92",,,"pyrimidine, 5-(4-dimethylaminophenyl)-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6293","CNc1ncc(-c2ccc(N(C)C)cc2)cn1","InChI=1S/C13H16N4/c1-14-13-15-8-11(9-16-13)10-4-6-12(7-5-10)17(2)3/h4-9H,1-3H3,(H,14,15,16)","pKaH1",4.72,20,"I=0.01, “practical” constants, corrected for pK overlap","O5","Approximate","B76b",,,"pyrimidine, 5-(4-dimethylaminophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6293","CNc1ncc(-c2ccc(N(C)C)cc2)cn1","InChI=1S/C13H16N4/c1-14-13-15-8-11(9-16-13)10-4-6-12(7-5-10)17(2)3/h4-9H,1-3H3,(H,14,15,16)","pKaH2",2.82,20,"I=0.01, “practical” constants, corrected for pK overlap","O5","Approximate","B76b",,,"pyrimidine, 5-(4-dimethylaminophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6294","CNc1cc(C)nc(C)n1","InChI=1S/C7H11N3/c1-5-4-7(8-3)10-6(2)9-5/h4H,1-3H3,(H,8,9,10)","pKaH1",7.56,20,"C=0.001M","E3bg","Approximate","B80",,,"pyrimidine, 2,6-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6295","CNc1nc(C)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1","InChI=1S/C13H14N4O2/c1-8-12(9(2)16-13(14-3)15-8)10-4-6-11(7-5-10)17(18)19/h4-7H,1-3H3,(H,14,15,16)","pKaH1",4.41,20,"C=10-4M, I=0.01","O5","Approximate","B76a",,,"pyrimidine, 4,6-dimethyl-2-methylamino-5-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6296","CNc1nc(C)c(-c2ccccc2)c(C)n1","InChI=1S/C13H15N3/c1-9-12(11-7-5-4-6-8-11)10(2)16-13(14-3)15-9/h4-8H,1-3H3,(H,14,15,16)","pKaH1",5.12,20,"C=10-4M, I=0.01","O5","Approximate","B76a",,,"pyrimidine, 4,6-dimethyl-2-methylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6297","CCCc1c(C)nc(NC)nc1C","InChI=1S/C10H17N3/c1-5-6-9-7(2)12-10(11-4)13-8(9)3/h5-6H2,1-4H3,(H,11,12,13)","pKaH1",5.58,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 4,6-dimethyl-2-methylamino-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6298","CC#Cc1c(C)nc(NC)nc1C","InChI=1S/C10H13N3/c1-5-6-9-7(2)12-10(11-4)13-8(9)3/h1-4H3,(H,11,12,13)","pKaH1",4.08,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 4,6-dimethyl-2-methylamino-5-(prop-1-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6299","C#CCc1c(C)nc(NC)nc1C","InChI=1S/C10H13N3/c1-5-6-9-7(2)12-10(11-4)13-8(9)3/h1H,6H2,2-4H3,(H,11,12,13)","pKaH1",4.87,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 4,6-dimethyl-2-methylamino-5-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6300","CSc1cc(C)nc(C)n1","InChI=1S/C7H10N2S/c1-5-4-7(10-3)9-6(2)8-5/h4H,1-3H3","pKaH1",4,20,"I=0.01","O5","Approximate","B85",,,"pyrimidine, 2,4-dimethyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6301","CSc1nc(C)cc(C)n1","InChI=1S/C7H10N2S/c1-5-4-6(2)9-7(8-5)10-3/h4H,1-3H3","pKaH1",2.12,20,"I=0.01","O6","Approximate","B85",,,"pyrimidine, 4,6-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6302","CC(C)CCC(C)Nc1ncccn1","InChI=1S/C11H19N3/c1-9(2)5-6-10(3)14-11-12-7-4-8-13-11/h4,7-10H,5-6H2,1-3H3,(H,12,13,14)","pKaH1",4.06,20,"C=5x10-5m, in formate and acetate buffers","O5","Approximate","B73",,,"pyrimidine, 2-(1,4-dimethylpentyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6303","Cc1cc(NC(C)CCC(C)C)nc(C)n1","InChI=1S/C13H23N3/c1-9(2)6-7-10(3)15-13-8-11(4)14-12(5)16-13/h8-10H,6-7H2,1-5H3,(H,14,15,16)","pKaH1",7.8,20,"C=2x10-5mg, in phosphate and TRIS buffers","O5","Uncertain","B73",,,"pyrimidine, 4-(1,4-dimethylpentyl)amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6304","Cc1cc(C)nc(NC(C)CCC(C)C)n1","InChI=1S/C13H23N3/c1-9(2)6-7-10(3)14-13-15-11(4)8-12(5)16-13/h8-10H,6-7H2,1-5H3,(H,14,15,16)","pKaH1",5.4,20,"C=4x10-5M, I=0.01","O5","Uncertain","B73",,,"pyrimidine, 2-(1,4-dimethylpentyl)amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6305","CCCNc1nc(C)cc(C)n1","InChI=1S/C9H15N3/c1-4-5-10-9-11-7(2)6-8(3)12-9/h6H,4-5H2,1-3H3,(H,10,11,12)","pKaH1",5.14,20,"C=0.001M","E3bg","Approximate","B80",,,"pyrimidine, 4,6-dimethyl-2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6306","C#CCNc1nc(C)cc(C)n1","InChI=1S/C9H11N3/c1-4-5-10-9-11-7(2)6-8(3)12-9/h1,6H,5H2,2-3H3,(H,10,11,12)","pKaH1",4.37,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 4,6-dimethyl-2-(prop-2-ynylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6307","Cc1cc(S(=O)(=O)O)nc(C)n1","InChI=1S/C6H8N2O3S/c1-4-3-6(12(9,10)11)8-5(2)7-4/h3H,1-2H3,(H,9,10,11)","pKa1",1.62,20,"C=5x10-5M, as K+ salt, in aq. HCl solutions","O6","Approximate","B73",,,"pyrimidine, 2,6-dimethyl-4-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6309","c1ccc(C(Nc2ncccn2)c2ccccc2)cc1","InChI=1S/C17H15N3/c1-3-8-14(9-4-1)16(15-10-5-2-6-11-15)20-17-18-12-7-13-19-17/h1-13,16H,(H,18,19,20)","pKaH1",3.01,20,"In chloroacetate and formate buffers, I=0.01","O5","Uncertain","B73",,,"pyrimidine, 2-diphenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6310","Cc1cc(C)nc(NC(c2ccccc2)c2ccccc2)n1","InChI=1S/C19H19N3/c1-14-13-15(2)21-19(20-14)22-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,18H,1-2H3,(H,20,21,22)","pKaH1",4.28,20,"C=2x10-5M, acetate and formate buffers, I=0.01","O5","Uncertain","B73",,,"pyrimidine, 2-diphenylmethylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6311","CCOc1ncccn1","InChI=1S/C6H8N2O/c1-2-9-6-7-4-3-5-8-6/h3-5H,2H2,1H3","pKaH1",1.27,20,"Ho scale, aq. HCl solutions","O6","Approximate","B84",,,"pyrimidine, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6312","CCOC(=O)COn1c(C)cc(C)nc1=O","InChI=1S/C10H14N2O4/c1-4-15-9(13)6-16-12-8(3)5-7(2)11-10(12)14/h5H,4,6H2,1-3H3","pKaH1",2.85,30,"I=0.1(NaCl) C=0.006M, ""mixed"" constant","E3dg","Approximate","Z11",,,"pyrimidine, 1-ethoxycarbonylmethoxy-1,2-dihydro-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6313","CCOC(=O)c1cnc(C)nc1OCC","InChI=1S/C10H14N2O3/c1-4-14-9-8(10(13)15-5-2)6-11-7(3)12-9/h6H,4-5H2,1-3H3","pKaH1",2.7,25,"No details","O","Uncertain","M18",,,"pyrimidine, 4-ethoxy-5-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6314","CCOc1ncc(C)cn1","InChI=1S/C7H10N2O/c1-3-10-7-8-4-6(2)5-9-7/h4-5H,3H2,1-2H3","pKaH1",1.75,20,"Ho scale, aq. HCl solutions","O6","Approximate","B91",,,"pyrimidine, 2-ethoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6315","CCC1(CCN2CCOCC2)C(=O)N=C(O)N=C1O","InChI=1S/C12H19N3O4/c1-2-12(3-4-15-5-7-19-8-6-15)9(16)13-11(18)14-10(12)17/h2-8H2,1H3,(H2,13,14,16,17,18)","pKaH1",5.04,20,"C=0.01M","E3bg","Approximate","M14",,,"pyrimidine, 5-ethyl-4,5-dihydro-2,6-dihydroxy-5-(2-morpholinoethyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6315","CCC1(CCN2CCOCC2)C(=O)N=C(O)N=C1O","InChI=1S/C12H19N3O4/c1-2-12(3-4-15-5-7-19-8-6-15)9(16)13-11(18)14-10(12)17/h2-8H2,1H3,(H2,13,14,16,17,18)","pKa1",7.9,20,"C=0.01M","E3bg","Approximate","M14",,,"pyrimidine, 5-ethyl-4,5-dihydro-2,6-dihydroxy-5-(2-morpholinoethyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6316","CCCC(C)C1(CC)C(=O)N=C(S)N=C1O","InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKaH1",-7.15,21,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","S50",,,"pyrimidine, 5-ethyl-5,6-dihydro-4-hydroxy-2-mercapto-5-(1-methylbutyl)-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6316","CCCC(C)C1(CC)C(=O)N=C(S)N=C1O","InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKa1",7.58,21,"In 4% ethanol solutions","O5","Uncertain","S50",,,"pyrimidine, 5-ethyl-5,6-dihydro-4-hydroxy-2-mercapto-5-(1-methylbutyl)-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"ethanol" +"perrin_supp6317","CCn1cc(C)c(O)nc1=O","InChI=1S/C7H10N2O2/c1-3-9-4-5(2)6(10)8-7(9)11/h4H,3H2,1-2H3,(H,8,10,11)","pKaH1",0.67,"not_stated",,"O2","Uncertain","P8",,,"pyrimidine, 1-ethyl-1,2-dihydro-4-hydroxy-5-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6318","CCn1ccc(O)nc1=O","InChI=1S/C6H8N2O2/c1-2-8-4-3-5(9)7-6(8)10/h3-4H,2H2,1H3,(H,7,9,10)","pKaH1",0.45,"not_stated",,"O2","Uncertain","P8",,,"pyrimidine, 1-ethyl-1,2-dihydro-4-hydroxy-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6319","CCn1cccnc1=NC","InChI=1S/C7H11N3/c1-3-10-6-4-5-9-7(10)8-2/h4-6H,3H2,1-2H3","pKaH1",11.84,20,"I=0.01","O5, O7","Approximate","B79",,,"pyrimidine, 1-ethyl-1,2-dihydro-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6320","CCn1cc(C)cnc1=O","InChI=1S/C7H10N2O/c1-3-9-5-6(2)4-8-7(9)10/h4-5H,3H2,1-2H3","pKaH1",2.75,20,"I=0.01","O5","Approximate","B91",,,"pyrimidine, 1-ethyl-1,2-dihydro-5-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6321","CCn1c(C)ccnc1=O","InChI=1S/C7H10N2O/c1-3-9-6(2)4-5-8-7(9)10/h4-5H,3H2,1-2H3","pKaH1",3.42,20,"I=0.01","O5","Approximate","B91",,,"pyrimidine, 1-ethyl-1,2-dihydro-6-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6322","CCn1cccnc1=O","InChI=1S/C6H8N2O/c1-2-8-5-3-4-7-6(8)9/h3-5H,2H2,1H3","pKaH1",2.6,20,"I=0.01","O5","Approximate","B91",,,"pyrimidine, 1-ethyl-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6323","CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N(CCN2CCOCC2)C1=O","InChI=1S/C24H34N4O5/c1-2-24(20-6-4-3-5-7-20)21(29)27(10-8-25-12-16-32-17-13-25)23(31)28(22(24)30)11-9-26-14-18-33-19-15-26/h3-7H,2,8-19H2,1H3","pKaH1",5.9,20,"C=0.01M","E3bg, R3c","Uncertain","M14",,,"pyrimidine, 5-ethyl-hexahydro-1,3-di(2-morpholinoethyl)-2,4,6-trioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6323","CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N(CCN2CCOCC2)C1=O","InChI=1S/C24H34N4O5/c1-2-24(20-6-4-3-5-7-20)21(29)27(10-8-25-12-16-32-17-13-25)23(31)28(22(24)30)11-9-26-14-18-33-19-15-26/h3-7H,2,8-19H2,1H3","pKaH2",4.91,20,"C=0.01M","E3bg, R3c","Uncertain","M14",,,"pyrimidine, 5-ethyl-hexahydro-1,3-di(2-morpholinoethyl)-2,4,6-trioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6324","CCC1(c2ccccc2)C(=O)N(C)C(=O)N(CCN2CCOCC2)C1=O","InChI=1S/C19H25N3O4/c1-3-19(15-7-5-4-6-8-15)16(23)20(2)18(25)22(17(19)24)10-9-21-11-13-26-14-12-21/h4-8H,3,9-14H2,1-2H3","pKaH1",5.74,20,"C=0.01M","E3bg","Approximate","M14",,,"pyrimidine, 5-ethyl-hexahydro-1-(2-morpholinoethyl)-3-methyl-2,4,6-trioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6325","CCN=c1ncccn1C","InChI=1S/C7H11N3/c1-3-8-7-9-5-4-6-10(7)2/h4-6H,3H2,1-2H3","pKaH1",12.02,20,,"O7","Approximate","B79",,,"pyrimidine, 2-ethylimino-1,2-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6326","CCC1(c2ccccc2)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O","InChI=1S/C19H25N3O4/c1-3-19(15-7-5-4-6-8-15)16(23)20-18(25)22(17(19)24)14(2)13-21-9-11-26-12-10-21/h4-8,14H,3,9-13H2,1-2H3,(H,20,23,25)","pKaH1",5.63,20,"C=0.01M","E3bg","Approximate","M14",,,"pyrimidine, 5-ethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(1-methyl-2-morpholinoethyl)-2,6-dioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6326","CCC1(c2ccccc2)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O","InChI=1S/C19H25N3O4/c1-3-19(15-7-5-4-6-8-15)16(23)20-18(25)22(17(19)24)14(2)13-21-9-11-26-12-10-21/h4-8,14H,3,9-13H2,1-2H3,(H,20,23,25)","pKa1",8.49,20,"C=0.01M","E3bg","Approximate","M14",,,"pyrimidine, 5-ethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(1-methyl-2-morpholinoethyl)-2,6-dioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6327","CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N=C1O","InChI=1S/C18H23N3O4/c1-2-18(14-6-4-3-5-7-14)15(22)19-17(24)21(16(18)23)9-8-20-10-12-25-13-11-20/h3-7H,2,8-13H2,1H3,(H,19,22,24)","pKaH1",5.44,20,"C=0.01M","E3bg","Approximate","M14",,,"pyrimidine, 5-ethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(2-morpholinoethyl)-2,6-dioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6327","CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N=C1O","InChI=1S/C18H23N3O4/c1-2-18(14-6-4-3-5-7-14)15(22)19-17(24)21(16(18)23)9-8-20-10-12-25-13-11-20/h3-7H,2,8-13H2,1H3,(H,19,22,24)","pKa1",7.86,20,"C=0.01M","E3bg","Approximate","M14",,,"pyrimidine, 5-ethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(2-morpholinoethyl)-2,6-dioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6328","CCC1(c2ccccc2)C(=O)N(CCCN2CCOCC2)C(=O)N=C1O","InChI=1S/C19H25N3O4/c1-2-19(15-7-4-3-5-8-15)16(23)20-18(25)22(17(19)24)10-6-9-21-11-13-26-14-12-21/h3-5,7-8H,2,6,9-14H2,1H3,(H,20,23,25)","pKaH1",6.73,20,"C=0.01M","E3bg","Approximate","M14",,,"pyrimidine, 5-ethyl-1,2.5,6-tetrahydro-4-hydroxy-1-(3-morpholinopropyl)-2,6-dioxo-5-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6328","CCC1(c2ccccc2)C(=O)N(CCCN2CCOCC2)C(=O)N=C1O","InChI=1S/C19H25N3O4/c1-2-19(15-7-4-3-5-8-15)16(23)20-18(25)22(17(19)24)10-6-9-21-11-13-26-14-12-21/h3-5,7-8H,2,6,9-14H2,1H3,(H,20,23,25)","pKa1",8.17,20,"C=0.01M","E3bg","Approximate","M14",,,"pyrimidine, 5-ethyl-1,2.5,6-tetrahydro-4-hydroxy-1-(3-morpholinopropyl)-2,6-dioxo-5-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp6329","CCSc1ncccn1","InChI=1S/C6H8N2S/c1-2-9-6-7-4-3-5-8-6/h3-5H,2H2,1H3","pKaH1",0.7,20,,"O6","Approximate","B84",,,"pyrimidine, 2-ethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6330","CCSc1ccncn1","InChI=1S/C6H8N2S/c1-2-9-6-3-4-7-5-8-6/h3-5H,2H2,1H3","pKaH1",2.6,20,,"O5","Approximate","B84",,,"pyrimidine, 4-ethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6331","Cn1cc(-c2ccc(F)cc2)cnc1=N","InChI=1S/C11H10FN3/c1-15-7-9(6-14-11(15)13)8-2-4-10(12)5-3-8/h2-7,13H,1H3","pKaH1",10.62,20,"I=0.01, ""practical"" constant","O5","Approximate","B76b",,,"pyrimidine, 5-(4-fluorophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6332","CNc1ncc(-c2ccc(F)cc2)cn1","InChI=1S/C11H10FN3/c1-13-11-14-6-9(7-15-11)8-2-4-10(12)5-3-8/h2-7H,1H3,(H,13,14,15)","pKaH1",3.39,20,"I=0.01, ""practical"" constant","O5","Approximate","B76b",,,"pyrimidine, 5-(4-fluorophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6333","CNc1ncnc(NC)c1NC=O","InChI=1S/C7H11N5O/c1-8-6-5(12-4-13)7(9-2)11-3-10-6/h3-4H,1-2H3,(H,12,13)(H2,8,9,10,11)","pKaH1",4.95,20,"I=0.01","O5","Approximate","B90",,,"pyrimidine, 5-formamido-4,6-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6334","CNc1nc(SC)nc(NC)c1NC=O","InChI=1S/C8H13N5OS/c1-9-6-5(11-4-14)7(10-2)13-8(12-6)15-3/h4H,1-3H3,(H,11,14)(H2,9,10,12,13)","pKaH1",4.12,20,"I=0.01","O5","Approximate","B90",,,"pyrimidine, 5-formamido-4,6-bismethylamino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6335","CNc1nc(C)nc(SC)c1NC=O","InChI=1S/C8H12N4OS/c1-5-11-7(9-2)6(10-4-13)8(12-5)14-3/h4H,1-3H3,(H,10,13)(H,9,11,12)","pKaH1",3.87,20,"I=0.01","O5","Approximate","B83",,,"pyrimidine, 5-formamido-2-methyl-4-methylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6337","C1CNCNC1","InChI=1S/C4H10N2/c1-2-5-4-6-3-1/h5-6H,1-4H2","pKaH1",9.75,20,,"E3bg","Approximate","E23",,,"pyrimidine, hexahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6338","CCCCCCNc1ncccn1","InChI=1S/C10H17N3/c1-2-3-4-5-7-11-10-12-8-6-9-13-10/h6,8-9H,2-5,7H2,1H3,(H,11,12,13)","pKaH1",4.13,20,"I=0.01","O5","Approximate","B91",,,"pyrimidine, 2-hexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6339","NNc1ncccn1","InChI=1S/C4H6N4/c5-8-4-6-2-1-3-7-4/h1-3H,5H2,(H,6,7,8)","pKaH1",4.55,20,"I=0.01","O5","Approximate","B82",,,"pyrimidine, 2-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6339","NNc1ncccn1","InChI=1S/C4H6N4/c5-8-4-6-2-1-3-7-4/h1-3H,5H2,(H,6,7,8)","pKaH2",-0.46,20,"Ho scale","O6","Uncertain","B82",,,"pyrimidine, 2-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","20 (assumed)", +"perrin_supp6340","COc1ncnc(NN)c1[N+](=O)[O-]","InChI=1S/C5H7N5O3/c1-13-5-3(10(11)12)4(9-6)7-2-8-5/h2H,6H2,1H3,(H,7,8,9)","pKaH1",2.72,20,"I=0.01","O5","Approximate","B48",,,"pyrimidine, 4-hydrazino-6-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6341","NNc1ncncc1[N+](=O)[O-]","InChI=1S/C4H5N5O2/c5-8-4-3(9(10)11)1-6-2-7-4/h1-2H,5H2,(H,6,7,8)","pKaH1",2.58,20,"I=0.01","O5","Approximate","B51",,,"pyrimidine, 4-hydrazino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6342","Cc1cc(C)nc(O)n1","InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)","pKaH1",3.77,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6342","Cc1cc(C)nc(O)n1","InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)","pKa1",10.5,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6342","Cc1cc(C)nc(O)n1","InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)","pKaH1",3.75,30,"I=0.1(NaCl), ""mixed"" constants","E3dg","Uncertain","Z11",,,"pyrimidine, 2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6342","Cc1cc(C)nc(O)n1","InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)","pKa1",9.9,30,"I=0.1(NaCl), ""mixed"" constants","E3dg","Uncertain","Z11",,,"pyrimidine, 2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6343","Cc1cc(O)nc(C)n1","InChI=1S/C6H8N2O/c1-4-3-6(9)8-5(2)7-4/h3H,1-2H3,(H,7,8,9)","pKaH1",3.01,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 4-hydroxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6343","Cc1cc(O)nc(C)n1","InChI=1S/C6H8N2O/c1-4-3-6(9)8-5(2)7-4/h3H,1-2H3,(H,7,8,9)","pKa1",9.82,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 4-hydroxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6344","CCCc1c(C)nc(O)nc1C","InChI=1S/C9H14N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h4-5H2,1-3H3,(H,10,11,12)","pKaH1",4.17,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6344","CCCc1c(C)nc(O)nc1C","InChI=1S/C9H14N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h4-5H2,1-3H3,(H,10,11,12)","pKa1",10.89,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6345","CC#Cc1c(C)nc(O)nc1C","InChI=1S/C9H10N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h1-3H3,(H,10,11,12)","pKaH1",2.67,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-(prop-1-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6345","CC#Cc1c(C)nc(O)nc1C","InChI=1S/C9H10N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h1-3H3,(H,10,11,12)","pKa1",9.49,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-(prop-1-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6346","C#CCc1c(C)nc(O)nc1C","InChI=1S/C9H10N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h1H,5H2,2-3H3,(H,10,11,12)","pKaH1",3.51,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6346","C#CCc1c(C)nc(O)nc1C","InChI=1S/C9H10N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h1H,5H2,2-3H3,(H,10,11,12)","pKa1",10.25,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6347","OCCNc1ncccn1","InChI=1S/C6H9N3O/c10-5-4-9-6-7-2-1-3-8-6/h1-3,10H,4-5H2,(H,7,8,9)","pKaH1",3.53,20,"I=0.01","O5","Approximate","B80",,,"pyrimidine, 2-β-hydroxyethylamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6348","OCCNc1ccnc(O)n1","InChI=1S/C6H9N3O2/c10-4-3-7-5-1-2-8-6(11)9-5/h1-2,10H,3-4H2,(H2,7,8,9,11)","pKaH1",4.64,"not_stated","C=0.001M","E3bg","Uncertain","N3",,,"pyrimidine, 2-hydroxy-4-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6349","CC(C)c1c(O)ncnc1S","InChI=1S/C7H10N2OS/c1-4(2)5-6(10)8-3-9-7(5)11/h3-4H,1-2H3,(H2,8,9,10,11)","pKaH1",-0.66,20,"Ho scale","O6","Uncertain","B100",,,"pyrimidine, 4-hydroxy-5-isopropyl-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6349","CC(C)c1c(O)ncnc1S","InChI=1S/C7H10N2OS/c1-4(2)5-6(10)8-3-9-7(5)11/h3-4H,1-2H3,(H2,8,9,10,11)","pKa1",5.1,20,"I=0.01","O5","Uncertain","B100",,,"pyrimidine, 4-hydroxy-5-isopropyl-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6349","CC(C)c1c(O)ncnc1S","InChI=1S/C7H10N2OS/c1-4(2)5-6(10)8-3-9-7(5)11/h3-4H,1-2H3,(H2,8,9,10,11)","pKa2",12.3,20,"I=0.01","O7","Uncertain","B100",,,"pyrimidine, 4-hydroxy-5-isopropyl-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6350","Oc1ccnc(S)n1","InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","pKaH2",-6.64,21,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","S50",,,"pyrimidine, 4-hydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6350","Oc1ccnc(S)n1","InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","pKaH1",-4.16,21,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","S50",,,"pyrimidine, 4-hydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6350","Oc1ccnc(S)n1","InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","pKa1",7.65,21,"In 4% ethanol","O5","Uncertain","S50",,,"pyrimidine, 4-hydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"4% ethanol" +"perrin_supp6351","Oc1cc(S)ncn1","InChI=1S/C4H4N2OS/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)","pKa1",4.33,20,"I=0.01","O5","Approximate","B87",,,"pyrimidine, 4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6351","Oc1cc(S)ncn1","InChI=1S/C4H4N2OS/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)","pKa2",10.52,20,"I=0.01","O5","Approximate","B87",,,"pyrimidine, 4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6351","Oc1cc(S)ncn1","InChI=1S/C4H4N2OS/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)","pKaH1",-1.7,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","B98",,,"pyrimidine, 4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6352","Cc1c(O)ncnc1S","InChI=1S/C5H6N2OS/c1-3-4(8)6-2-7-5(3)9/h2H,1H3,(H2,6,7,8,9)","pKaH1",-1.16,20,"Ho scale","O6","Uncertain","B100",,,"pyrimidine, 4-hydroxy-6-mercapto-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6352","Cc1c(O)ncnc1S","InChI=1S/C5H6N2OS/c1-3-4(8)6-2-7-5(3)9/h2H,1H3,(H2,6,7,8,9)","pKa1",4.97,20,"I=0.01","O5","Approximate","B100",,,"pyrimidine, 4-hydroxy-6-mercapto-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6352","Cc1c(O)ncnc1S","InChI=1S/C5H6N2OS/c1-3-4(8)6-2-7-5(3)9/h2H,1H3,(H2,6,7,8,9)","pKa2",11.74,20,"I=0.01","O7","Uncertain","B100",,,"pyrimidine, 4-hydroxy-6-mercapto-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6354","COc1cc(O)ncn1","InChI=1S/C5H6N2O2/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)","pKaH1",-0.1,23,"I=0.01","O6","Uncertain","K13",,,"pyrimidine, 4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp6354","COc1cc(O)ncn1","InChI=1S/C5H6N2O2/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)","pKaH1",-0.22,20,"Ho scale, aq. HCl solutions","O6","Uncertain","B99",,,"pyrimidine, 4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6354","COc1cc(O)ncn1","InChI=1S/C5H6N2O2/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)","pKa1",8.47,20,"I=0.01","O5","Uncertain","B99",,,"pyrimidine, 4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6355","COc1ccc(-c2cnc(O)nc2)cc1","InChI=1S/C11H10N2O2/c1-15-10-4-2-8(3-5-10)9-6-12-11(14)13-7-9/h2-7H,1H3,(H,12,13,14)","pKaH1",1.91,20,"Ho scale, aq. HCl solutions","O6","Approximate","B92",,,"pyrimidine, 2-hydroxy-5-p-methoxyphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6355","COc1ccc(-c2cnc(O)nc2)cc1","InChI=1S/C11H10N2O2/c1-15-10-4-2-8(3-5-10)9-6-12-11(14)13-7-9/h2-7H,1H3,(H,12,13,14)","pKa1",8.86,20,"I=0.01","O5","Approximate","B92",,,"pyrimidine, 2-hydroxy-5-p-methoxyphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6356","Cc1cncnc1O","InChI=1S/C5H6N2O/c1-4-2-6-3-7-5(4)8/h2-3H,1H3,(H,6,7,8)","pKaH1",2.29,20,"I=0.01","O5","Approximate","B91",,,"pyrimidine, 4-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6356","Cc1cncnc1O","InChI=1S/C5H6N2O/c1-4-2-6-3-7-5(4)8/h2-3H,1H3,(H,6,7,8)","pKa1",9.17,20,"I=0.01","O5","Uncertain","B91",,,"pyrimidine, 4-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6357","CSc1ncnc(O)c1C","InChI=1S/C6H8N2OS/c1-4-5(9)7-3-8-6(4)10-2/h3H,1-2H3,(H,7,8,9)","pKaH1",-0.03,20,"Ho scale, aq. HCl solutions","O6","Approximate","B100",,,"pyrimidine, 4-hydroxy-5-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6357","CSc1ncnc(O)c1C","InChI=1S/C6H8N2OS/c1-4-5(9)7-3-8-6(4)10-2/h3H,1-2H3,(H,7,8,9)","pKa1",9.12,20,"C=0.005M","E3bg","Approximate","B100",,,"pyrimidine, 4-hydroxy-5-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6358","CSc1cc(O)ncn1","InChI=1S/C5H6N2OS/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)","pKaH1",-0.11,20,"Ho scale, aq. HCl solutions","O6","Uncertain","B98",,,"pyrimidine, 4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6358","CSc1cc(O)ncn1","InChI=1S/C5H6N2OS/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)","pKa1",8.52,20,"I=0.01","O5","Approximate","B87",,,"pyrimidine, 4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6358","CSc1cc(O)ncn1","InChI=1S/C5H6N2OS/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)","pKaH2",-7.03,21,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","S50",,,"pyrimidine, 4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6358","CSc1cc(O)ncn1","InChI=1S/C5H6N2OS/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)","pKa1",8.47,21,"In 4% ethanol solutions","O5","Uncertain","S50",,,"pyrimidine, 4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"ethanol" +"perrin_supp6359","O=[N+]([O-])c1ccc(-c2cnc(O)nc2)cc1","InChI=1S/C10H7N3O3/c14-10-11-5-8(6-12-10)7-1-3-9(4-2-7)13(15)16/h1-6H,(H,11,12,14)","pKaH1",1.42,20,"C=2x10-5M, in aq. HCl solutions","O6","Approximate","B92",,,"pyrimidine, 2-hydroxy-5-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6359","O=[N+]([O-])c1ccc(-c2cnc(O)nc2)cc1","InChI=1S/C10H7N3O3/c14-10-11-5-8(6-12-10)7-1-3-9(4-2-7)13(15)16/h1-6H,(H,11,12,14)","pKa1",8.17,20,"C=3x10-5M, I=0.01","O5","Approximate","B92",,,"pyrimidine, 2-hydroxy-5-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6360","Oc1ccnc(N2CCCCC2)n1","InChI=1S/C9H13N3O/c13-8-4-5-10-9(11-8)12-6-2-1-3-7-12/h4-5H,1-3,6-7H2,(H,10,11,13)","pKaH1",3.57,"not_stated",,"O5","Uncertain","R23",,,"pyrimidine, 4-hydroxy-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6360","Oc1ccnc(N2CCCCC2)n1","InChI=1S/C9H13N3O/c13-8-4-5-10-9(11-8)12-6-2-1-3-7-12/h4-5H,1-3,6-7H2,(H,10,11,13)","pKa1",9.49,"not_stated",,"O5","Uncertain","R23",,,"pyrimidine, 4-hydroxy-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6361","Cc1ccc(-c2cnc(O)nc2)cc1","InChI=1S/C11H10N2O/c1-8-2-4-9(5-3-8)10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14)","pKaH1",1.96,20,"Ho scale, aq. HCl solutions","O6","Approximate","B92",,,"pyrimidine, 2-hydroxy-5-p-tolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6361","Cc1ccc(-c2cnc(O)nc2)cc1","InChI=1S/C11H10N2O/c1-8-2-4-9(5-3-8)10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14)","pKa1",8.74,20,"I=0.01","O5","Approximate","B92",,,"pyrimidine, 2-hydroxy-5-p-tolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6362","Cc1nc(O)nc(C)c1C","InChI=1S/C7H10N2O/c1-4-5(2)8-7(10)9-6(4)3/h1-3H3,(H,8,9,10)","pKaH1",4.21,20,"C=2.5x10M I=0.015","O5","Approximate","B73",,,"pyrimidine, 2-hydroxy-4,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6362","Cc1nc(O)nc(C)c1C","InChI=1S/C7H10N2O/c1-4-5(2)8-7(10)9-6(4)3/h1-3H3,(H,8,9,10)","pKa1",10.85,20,"C=2.5x10M I=0.015","O5","Approximate","B73",,,"pyrimidine, 2-hydroxy-4,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6363","CNc1ncc(I)cn1","InChI=1S/C5H6IN3/c1-7-5-8-2-4(6)3-9-5/h2-3H,1H3,(H,7,8,9)","pKaH1",2.39,20,"I=0.01","O5","Approximate","B95",,,"pyrimidine, 5-iodo-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6364","CC(C)COc1ncccn1","InChI=1S/C8H12N2O/c1-7(2)6-11-8-9-4-3-5-10-8/h3-5,7H,6H2,1-2H3","pKaH1",1.37,20,"Ho scale, aq. HCl solutions","O6","Approximate","B84",,,"pyrimidine, 2-isobutoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6365","Cc1cc(C)nc(NCC(C)C)n1","InChI=1S/C10H17N3/c1-7(2)6-11-10-12-8(3)5-9(4)13-10/h5,7H,6H2,1-4H3,(H,11,12,13)","pKaH1",5.36,20,"C=0.001M","E3bg","Approximate","B80",,,"pyrimidine, 2-isobutylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6366","Cc1cc(NCC(C)C)nc(C)n1","InChI=1S/C10H17N3/c1-7(2)6-11-10-5-8(3)12-9(4)13-10/h5,7H,6H2,1-4H3,(H,11,12,13)","pKaH1",7.49,20,"C=0.001M","E3bg","Approximate","B80",,,"pyrimidine, 4-isobutylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6367","CC(C)CCNc1ncccn1","InChI=1S/C9H15N3/c1-8(2)4-7-12-9-10-5-3-6-11-9/h3,5-6,8H,4,7H2,1-2H3,(H,10,11,12)","pKaH1",4.14,20,"C=3x10-4M. I=0.01","O5","Uncertain","B73",,,"pyrimidine, 2-isopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6368","Cc1cc(C)nc(NCCC(C)C)n1","InChI=1S/C11H19N3/c1-8(2)5-6-12-11-13-9(3)7-10(4)14-11/h7-8H,5-6H2,1-4H3,(H,12,13,14)","pKaH1",5.37,20,"C=10-4M, in succinate buffers, I=0.01","O5","Approximate","B73",,,"pyrimidine, 2-isopentylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6369","Cc1cc(NCCC(C)C)nc(C)n1","InChI=1S/C11H19N3/c1-8(2)5-6-12-11-7-9(3)13-10(4)14-11/h7-8H,5-6H2,1-4H3,(H,12,13,14)","pKaH1",7.73,20,"C=6x10-5M, in phosphate and TRIS buffers, I=0.01","O5","Uncertain","B73",,,"pyrimidine, 4-isopentylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6370","CC(C)Oc1ncccn1","InChI=1S/C7H10N2O/c1-6(2)10-7-8-4-3-5-9-7/h3-6H,1-2H3","pKaH1",1.58,20,"Ho scale, aq. HCl solutions","O6","Approximate","B84",,,"pyrimidine, 2-isopropoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6371","Cc1nccc(OC(C)C)n1","InChI=1S/C8H12N2O/c1-6(2)11-8-4-5-9-7(3)10-8/h4-6H,1-3H3","pKaH1",4.46,25,,"E3bg","Uncertain","M18",,,"pyrimidine, 4-isopropoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6372","CC(C)Nc1ncccn1","InChI=1S/C7H11N3/c1-6(2)10-7-8-4-3-5-9-7/h3-6H,1-2H3,(H,8,9,10)","pKaH1",4.03,20,"C=0.005M","E3bg","Approximate","B88",,,"pyrimidine, 2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6373","Cc1cc(C)nc(NC(C)C)n1","InChI=1S/C9H15N3/c1-6(2)10-9-11-7(3)5-8(4)12-9/h5-6H,1-4H3,(H,10,11,12)","pKaH1",5.23,20,"C=0.001M","E3bg","Approximate","B80",,,"pyrimidine, 2-isopropylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6374","CC(C)Sc1ncccn1","InChI=1S/C7H10N2S/c1-6(2)10-7-8-4-3-5-9-7/h3-6H,1-2H3","pKaH1",0.81,20,"Ho scale, aq. HCl solutions","O6","Approximate","B84",,,"pyrimidine, 2-isopropylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6375","Sc1ncccn1","InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)","pKaH2",-8.3,21,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","S50",,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6375","Sc1ncccn1","InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)","pKaH1",1.4,21,"No details","E","Uncertain","S50",,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6375","Sc1ncccn1","InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)","pKa1",7.04,21,"In 4% ethanol solution","O5","Uncertain","S50",,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"ethanol" +"perrin_supp6376","Sc1ccncn1","InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)","pKaH2",-6.63,21,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","S50",,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6376","Sc1ccncn1","InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)","pKaH1",-0.75,21,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","S50",,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6376","Sc1ccncn1","InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)","pKa1",6.87,21,"In 4% ethanol solution","O5","Uncertain","S50",,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"ethanol" +"perrin_supp6377","Cc1cc(S)nc(C)n1","InChI=1S/C6H8N2S/c1-4-3-6(9)8-5(2)7-4/h3H,1-2H3,(H,7,8,9)","pKaH1",1.8,20,"Ho scale, aq. HCl solutions","O6","Approximate","B91",,,"pyrimidine, 4-mercapto-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6377","Cc1cc(S)nc(C)n1","InChI=1S/C6H8N2S/c1-4-3-6(9)8-5(2)7-4/h3H,1-2H3,(H,7,8,9)","pKa1",8.18,20,"I=0.01","O5","Approximate","B91",,,"pyrimidine, 4-mercapto-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6378","COc1cc(S)ncn1","InChI=1S/C5H6N2OS/c1-8-4-2-5(9)7-3-6-4/h2-3H,1H3,(H,6,7,9)","pKaH1",-1.98,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","B98",,,"pyrimidine, 4-mercapto-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6378","COc1cc(S)ncn1","InChI=1S/C5H6N2OS/c1-8-4-2-5(9)7-3-6-4/h2-3H,1H3,(H,6,7,9)","pKa1",7.51,20,"C=0.005M","E3bg","Approximate","B98",,,"pyrimidine, 4-mercapto-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6379","COc1ncnc(S)c1C","InChI=1S/C6H8N2OS/c1-4-5(9-2)7-3-8-6(4)10/h3H,1-2H3,(H,7,8,10)","pKaH1",-1.59,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","B100",,,"pyrimidine, 4-mercapto-6-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6379","COc1ncnc(S)c1C","InChI=1S/C6H8N2OS/c1-4-5(9-2)7-3-8-6(4)10/h3H,1-2H3,(H,7,8,10)","pKa1",7.9,20,"C=0.0025M","E3bg","Approximate","B100",,,"pyrimidine, 4-mercapto-6-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6380","CNc1cc(S)ncn1","InChI=1S/C5H7N3S/c1-6-4-2-5(9)8-3-7-4/h2-3H,1H3,(H2,6,7,8,9)","pKaH1",-0.27,20,"Ho scale","O6","Uncertain","B97",,,"pyrimidine, 4-mercapto-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6380","CNc1cc(S)ncn1","InChI=1S/C5H7N3S/c1-6-4-2-5(9)8-3-7-4/h2-3H,1H3,(H2,6,7,8,9)","pKa1",9.64,20,"C=0.005M","E3bg","Approximate","B97",,,"pyrimidine, 4-mercapto-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6381","COc1ncccn1","InChI=1S/C5H6N2O/c1-8-5-6-3-2-4-7-5/h2-4H,1H3","pKaH1",1.05,20,"Ho scale, aq. HCl solutions","O6","Approximate","B84",,,"pyrimidine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6382","COc1nc(C)cc(C)n1","InChI=1S/C7H10N2O/c1-5-4-6(2)9-7(8-5)10-3/h4H,1-3H3","pKaH1",2.7,20,"I=0.01","O5","Approximate","B85",,,"pyrimidine, 2-methoxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6383","COc1cc(C)nc(C)n1","InChI=1S/C7H10N2O/c1-5-4-7(10-3)9-6(2)8-5/h4H,1-3H3","pKaH1",4.71,20,"I=0.01","O5","Approximate","B85",,,"pyrimidine, 4-methoxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6384","COc1ccc(-c2cnc(OC)nc2)cc1","InChI=1S/C12H12N2O2/c1-15-11-5-3-9(4-6-11)10-7-13-12(16-2)14-8-10/h3-8H,1-2H3","pKaH1",0.78,20,"Ho scale, aq. HCl solutions","O6","Approximate","B92",,,"pyrimidine, 2-methoxy-5-p-methoxyphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6385","COc1ncc(C)cn1","InChI=1S/C6H8N2O/c1-5-3-7-6(9-2)8-4-5/h3-4H,1-2H3","pKaH1",1.67,20,"Ho scale, aq. HCl solutions","O6","Uncertain","B91",,,"pyrimidine, 2-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6386","COc1ccnc(C)n1","InChI=1S/C6H8N2O/c1-5-7-4-3-6(8-5)9-2/h3-4H,1-2H3","pKaH1",3.98,25,"No details","O","Uncertain","M18",,,"pyrimidine, 4-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6387","COc1ncncc1C","InChI=1S/C6H8N2O/c1-5-3-7-4-8-6(5)9-2/h3-4H,1-2H3","pKaH1",3.57,20,"I=0.01","O5","Uncertain","B91",,,"pyrimidine, 4-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6388","CNc1ncc(OC)cn1","InChI=1S/C6H9N3O/c1-7-6-8-3-5(10-2)4-9-6/h3-4H,1-2H3,(H,7,8,9)","pKaH1",3.44,20,"C=10-4m, I=0.01","O5","Uncertain","B76a",,,"pyrimidine, 5-methoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6389","COc1cc(SC)ncn1","InChI=1S/C6H8N2OS/c1-9-5-3-6(10-2)8-4-7-5/h3-4H,1-2H3","pKaH1",1.62,20,"Ho scale, aq. HCl solutions","O6","Approximate","B98",,,"pyrimidine, 4-methoxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6390","COc1ccc(-c2ncccn2)cc1[N+](=O)[O-]","InChI=1S/C11H9N3O3/c1-17-10-4-3-8(7-9(10)14(15)16)11-12-5-2-6-13-11/h2-7H,1H3","pKaH1",2.4,20,"I=0.01","O5","Approximate","B92",,,"pyrimidine, 4-methoxy-5-nitrophenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6391","COc1ncc(-c2ccccc2)cn1","InChI=1S/C11H10N2O/c1-14-11-12-7-10(8-13-11)9-5-3-2-4-6-9/h2-8H,1H3","pKaH1",0.79,20,"Ho scale, aq. HCl solutions","O6","Approximate","B92",,,"pyrimidine, 2-methoxy-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6392","COc1ncncc1-c1ccccc1","InChI=1S/C11H10N2O/c1-14-11-10(7-12-8-13-11)9-5-3-2-4-6-9/h2-8H,1H3","pKaH1",2.94,20,"I=0.01","O5","Approximate","B92",,,"pyrimidine, 4-methoxy-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6395","CNc1ncc(-c2ccc(OC)cc2)cn1","InChI=1S/C12H13N3O/c1-13-12-14-7-10(8-15-12)9-3-5-11(16-2)6-4-9/h3-8H,1-2H3,(H,13,14,15)","pKaH1",3.54,20,"I=0.01, “practical” constant","O5","Approximate","B76b",,,"pyrimidine, 5-(4-methoxyphenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6396","COc1ccc(-c2cnc(SC)nc2)cc1","InChI=1S/C12H12N2OS/c1-15-11-5-3-9(4-6-11)10-7-13-12(16-2)14-8-10/h3-8H,1-2H3","pKaH1",0.52,20,"C=5x10-5M, , in aq. HCl solutions, Ho scale","O6","Uncertain","B78",,,"pyrimidine, 5-p-methoxyphenyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6397","COc1ncc(-c2ccc(C)cc2)cn1","InChI=1S/C12H12N2O/c1-9-3-5-10(6-4-9)11-7-13-12(15-2)14-8-11/h3-8H,1-2H3","pKaH1",0.77,20,,"O6","Approximate","B92",,,"pyrimidine, 2-methoxy-5-p-tolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6398","CNc1cc(SC)ncn1","InChI=1S/C6H9N3S/c1-7-5-3-6(10-2)9-4-8-5/h3-4H,1-2H3,(H,7,8,9)","pKaH1",4.42,20,"C=0.005M","E3bg","Approximate","B97",,,"pyrimidine, 4-methylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6399","CNc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1","InChI=1S/C11H10N4O2/c1-12-11-13-6-9(7-14-11)8-2-4-10(5-3-8)15(16)17/h2-7H,1H3,(H,12,13,14)","pKaH1",2.81,20,"I=0.01, “practical” constant","O5","Approximate","B76b",,,"pyrimidine, 2-methylamino, 5-(4-nitrophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6400","CNc1ncc(-c2ccccc2)cn1","InChI=1S/C11H11N3/c1-12-11-13-7-10(8-14-11)9-5-3-2-4-6-9/h2-8H,1H3,(H,12,13,14)","pKaH1",3.42,20,"I=0.01, “practical” constant","O5","Approximate","B76b",,,"pyrimidine, 2-methylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6401","CNc1ncc(-c2ccc(C)cc2)cn1","InChI=1S/C12H13N3/c1-9-3-5-10(6-4-9)11-7-14-12(13-2)15-8-11/h3-8H,1-2H3,(H,13,14,15)","pKaH1",3.59,20,"I=0.01, “practical” constant","O5","Approximate","B76b",,,"pyrimidine, 2-methylamino-5-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6402","CNc1nc(C)nc(NC)c1[N+](=O)[O-]","InChI=1S/C7H11N5O2/c1-4-10-6(8-2)5(12(13)14)7(9-3)11-4/h1-3H3,(H2,8,9,10,11)","pKaH1",3.38,20,"I=0.01","O5","Approximate","B90",,,"pyrimidine, 2-methyl-4,6-bismethylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6403","CNc1nccc(C)n1","InChI=1S/C6H9N3/c1-5-3-4-8-6(7-2)9-5/h3-4H,1-2H3,(H,7,8,9)","pKaH1",4.55,20,"C=0.005M","E3bg","Approximate","B96",,,"pyrimidine, 4-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6404","Cc1ncc([N+](=O)[O-])cn1","InChI=1S/C5H5N3O2/c1-4-6-2-5(3-7-4)8(9)10/h2-3H,1H3","pKaH1",1.49,20,"Ho scale, aq. HCl solutions","O6","Approximate","B49",,,"pyrimidine, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6405","Cc1nccc(Oc2ccccc2)n1","InChI=1S/C11H10N2O/c1-9-12-8-7-11(13-9)14-10-5-3-2-4-6-10/h2-8H,1H3","pKaH1",3.17,25,"No details","O","Uncertain","M18",,,"pyrimidine, 2-methyl-4-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6406","CS(=O)c1cncnc1","InChI=1S/C5H6N2OS/c1-9(8)5-2-6-4-7-3-5/h2-4H,1H3","pKaH1",0.42,20,"Ho scale, aq. HCl solutions","O6","Approximate","B82",,,"pyrimidine, 5-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6407","CS(=O)(=O)c1cncnc1","InChI=1S/C5H6N2O2S/c1-10(8,9)5-2-6-4-7-3-5/h2-4H,1H3","pKaH1",0.97,20,"Ho scale, aq. HCl solutions","O6","Approximate","B82",,,"pyrimidine, 5-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6408","CSc1ncc([N+](=O)[O-])cn1","InChI=1S/C5H5N3O2S/c1-11-5-6-2-4(3-7-5)8(9)10/h2-3H,1H3","pKaH1",-2.65,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","B85",,,"pyrimidine, 2-methylthio-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6409","O=[N+]([O-])c1cncnc1","InChI=1S/C4H3N3O2/c8-7(9)4-1-5-3-6-2-4/h1-3H","pKaH1",0.72,20,"Ho scale, aq. HCl solutions","O6","Approximate","B49",,,"pyrimidine, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6410","O=[N+]([O-])c1ccc(CNc2ncccn2)cc1","InChI=1S/C11H10N4O2/c16-15(17)10-4-2-9(3-5-10)8-14-11-12-6-1-7-13-11/h1-7H,8H2,(H,12,13,14)","pKaH1",3,20,"I=0.01","O5","Approximate","B95",,,"pyrimidine, 2-p-nitrobenzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6411","O=NCNc1ccncn1","InChI=1S/C5H6N4O/c10-9-4-8-5-1-2-6-3-7-5/h1-3H,4H2,(H,6,7,8)","pKaH1",1.62,20,"C=10-4m","O6","Approximate","K3",,,"pyrimidine, 4-nitrosomethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6412","CCCOc1ncccn1","InChI=1S/C7H10N2O/c1-2-6-10-7-8-4-3-5-9-7/h3-5H,2,6H2,1H3","pKaH1",1.34,20,"Ho scale, aq. HCl solutions","O6","Approximate","B84",,,"pyrimidine, 2-propoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6413","C#CCNc1ncccn1","InChI=1S/C7H7N3/c1-2-4-8-7-9-5-3-6-10-7/h1,3,5-6H,4H2,(H,8,9,10)","pKaH1",2.85,20,"I=0.01","O5","Approximate","B76",,,"pyrimidine, 2-(prop-2-ynylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6414","CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O","InChI=1S/C20H27N5O11/c1-9(26)32-8-14-15(33-10(2)27)16(34-11(3)28)17(35-12(4)29)19(36-14)22-18-13(25(30)31)7-21-20(23-18)24(5)6/h7,14-17,19H,8H2,1-6H3,(H,21,22,23)/t14-,15+,16+,17-,19-/m1/s1","pKaH1",1.4,20,,"O","Uncertain","P26",,,"pyrimidine, 4-(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosylamino)-2-dimethylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6415","CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O","InChI=1S/C20H29N5O9/c1-9(26)30-8-14-15(31-10(2)27)16(32-11(3)28)17(33-12(4)29)19(34-14)23-18-13(21)7-22-20(24-18)25(5)6/h7,14-17,19H,8,21H2,1-6H3,(H,22,23,24)/t14-,15-,16+,17-,19-/m1/s1","pKaH1",6.7,20,,"O","Uncertain","P26",,,"pyrimidine, 4-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosylamino)-5-amino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6416","CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O","InChI=1S/C20H27N5O11/c1-9(26)32-8-14-15(33-10(2)27)16(34-11(3)28)17(35-12(4)29)19(36-14)22-18-13(25(30)31)7-21-20(23-18)24(5)6/h7,14-17,19H,8H2,1-6H3,(H,21,22,23)/t14-,15-,16+,17-,19-/m1/s1","pKaH1",1.4,20,,"O","Uncertain","P26",,,"pyrimidine, 4-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosylamino)-2-dimethylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6417","Nc1nc(N)c(N)c(N)n1","InChI=1S/C4H8N6/c5-1-2(6)9-4(8)10-3(1)7/h5H2,(H6,6,7,8,9,10)","pKaH1",6.82,20,"C=0.001M","E3bg","Uncertain","K29",,,"pyrimidine, 2,4,5,6-tetraamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6418","OC1(O)CN=CNC1","InChI=1S/C4H8N2O2/c7-4(8)1-5-3-6-2-4/h3,7-8H,1-2H2,(H,5,6)","pKaH1",10.03,20,,"E3bg","Approximate","E22",,,"pyrimidine, 1,4,5,6-tetrahydro-5,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6419","OC1CN=CNC1","InChI=1S/C4H8N2O/c7-4-1-5-3-6-2-4/h3-4,7H,1-2H2,(H,5,6)","pKaH1",10.9,25,"I=0.005, hydrolyses with t[1/2] ~10 mins","E3dg","Uncertain","S46",,,"pyrimidine, 1,4,5,6-tetrahydro-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6420","CC1=NCC(O)CN1","InChI=1S/C5H10N2O/c1-4-6-2-5(8)3-7-4/h5,8H,2-3H2,1H3,(H,6,7)","pKaH1",11.4,25,"I=0.005, hydrolyses with t[1/2] ~2 hours","E3dg","Uncertain","S46",,,"pyrimidine, 1,4,5,6-tetrahydro-5-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6421","CC(O)(C1=NCCCN1)c1ccccc1","InChI=1S/C12H16N2O/c1-12(15,10-6-3-2-4-7-10)11-13-8-5-9-14-11/h2-4,6-7,15H,5,8-9H2,1H3,(H,13,14)","pKaH1",11.49,25,"I=0.1(KCl), C=8x10-5 – 3x10-4M, “mixed” constants","E3bg","Uncertain","J2",,,"pyrimidine, 1,4,5,6-tetrahydro-2-(C-hydroxy-C-methyl)benzyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6421","CC(O)(C1=NCCCN1)c1ccccc1","InChI=1S/C12H16N2O/c1-12(15,10-6-3-2-4-7-10)11-13-8-5-9-14-11/h2-4,6-7,15H,5,8-9H2,1H3,(H,13,14)","pKa1",12.31,25,"I=0.1(KCl), C=8x10-5 – 3x10-4M, “mixed” constants","E3bg","Uncertain","J2",,,"pyrimidine, 1,4,5,6-tetrahydro-2-(C-hydroxy-C-methyl)benzyl-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp6422","CNC1=NCCC(=O)N1C","InChI=1S/C6H11N3O/c1-7-6-8-4-3-5(10)9(6)2/h3-4H2,1-2H3,(H,7,8)","pKaH1",9.48,25,"C=0.01M","E3bg","Approximate","M7",,,"pyrimidine, 3,4,5,6-tetrahydro-3-methyl-2-methylamino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6423","Nc1cc(N)nc(N)n1","InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)","pKaH1",6.72,20,"pKs corrected by statistical factors","O5","Approximate","R26",,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6423","Nc1cc(N)nc(N)n1","InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)","pKaH2",1.31,20,"In HCl solutions","O6","Uncertain","R26",,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6423","Nc1cc(N)nc(N)n1","InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)","pKaH2",1.72,20,"In H2SO4 solutions","O6","Uncertain","R26",,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6423","Nc1cc(N)nc(N)n1","InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)","pKaH1",7.18,5,"Not stated","O5, O6","Uncertain","O4",,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6423","Nc1cc(N)nc(N)n1","InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)","pKaH2",1.07,5,"Not stated","O5, O6","Uncertain","O4",,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6425","Nc1nc(N)c(Cc2ccccc2)c(N)n1","InChI=1S/C11H13N5/c12-9-8(10(13)16-11(14)15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H6,12,13,14,15,16)","pKaH1",6.55,20,"Corrected by statistical factor","O5","Approximate","R26",,,"pyrimidine, 2,4,6-triamino-5-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6426","Nc1nc(N)c(Br)c(N)n1","InChI=1S/C4H6BrN5/c5-1-2(6)9-4(8)10-3(1)7/h(H6,6,7,8,9,10)","pKaH1",5.17,20,"pKs corrected by statistical factors","O5","Approximate","R26",,,"pyrimidine, 2,4,6-triamino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6426","Nc1nc(N)c(Br)c(N)n1","InChI=1S/C4H6BrN5/c5-1-2(6)9-4(8)10-3(1)7/h(H6,6,7,8,9,10)","pKaH2",-0.3,20,"In HCl solutions","O6","Uncertain","R26",,,"pyrimidine, 2,4,6-triamino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6427","Nc1nc(N)c(Cl)c(N)n1","InChI=1S/C4H6ClN5/c5-1-2(6)9-4(8)10-3(1)7/h(H6,6,7,8,9,10)","pKaH1",5.15,20,"pKs corrected by statistical factors","O5","Approximate","R26",,,"pyrimidine, 2,4,6-triamino-5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6427","Nc1nc(N)c(Cl)c(N)n1","InChI=1S/C4H6ClN5/c5-1-2(6)9-4(8)10-3(1)7/h(H6,6,7,8,9,10)","pKaH2",-0.35,20,"In HCl solutions","O6","Uncertain","R26",,,"pyrimidine, 2,4,6-triamino-5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6428","Nc1nc(N)c(-c2ccc(Cl)cc2)c(N)n1","InChI=1S/C10H10ClN5/c11-6-3-1-5(2-4-6)7-8(12)15-10(14)16-9(7)13/h1-4H,(H6,12,13,14,15,16)","pKaH1",6.19,20,"Corrected by statistical factor","O5","Approximate","R26",,,"pyrimidine, 2,4,6-triamino-5-(p-chloro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6429","Nc1nc(N)c(N=Nc2ccc(Cl)cc2)c(N)n1","InChI=1S/C10H10ClN7/c11-5-1-3-6(4-2-5)17-18-7-8(12)15-10(14)16-9(7)13/h1-4H,(H6,12,13,14,15,16)","pKaH1",4.91,20,"Corrected by statistical factor","O5","Approximate","R26",,,"pyrimidine, 2,4,6-triamino-5-(p-chloro)phenylazo-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6430","CCc1c(N)nc(N)nc1N","InChI=1S/C6H11N5/c1-2-3-4(7)10-6(9)11-5(3)8/h2H2,1H3,(H6,7,8,9,10,11)","pKaH1",6.84,20,"pKs corrected by statistical factors","O5","Approximate","R26",,,"pyrimidine, 2,4,6-triamino-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6430","CCc1c(N)nc(N)nc1N","InChI=1S/C6H11N5/c1-2-3-4(7)10-6(9)11-5(3)8/h2H2,1H3,(H6,7,8,9,10,11)","pKaH2",1.55,20,"In HCl solutions","O6","Uncertain","R26",,,"pyrimidine, 2,4,6-triamino-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6431","Nc1nc(N)c(NC=O)c(N)n1","InChI=1S/C5H8N6O/c6-3-2(9-1-12)4(7)11-5(8)10-3/h1H,(H,9,12)(H6,6,7,8,10,11)","pKaH1",5.73,20,"Corrected by statistical factor","O5","Approximate","R26",,,"pyrimidine, 2,4,6-triamino-5-formamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6432","Nc1nc(N)c(C=O)c(N)n1","InChI=1S/C5H7N5O/c6-3-2(1-11)4(7)10-5(8)9-3/h1H,(H6,6,7,8,9,10)","pKaH1",5.57,20,,"O","Uncertain","K29",,,"pyrimidine, 2,4,6-triamino-5-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6433","Nc1nc(N)c([N+](=O)[O-])c(N)n1","InChI=1S/C4H6N6O2/c5-2-1(10(11)12)3(6)9-4(7)8-2/h(H6,5,6,7,8,9)","pKaH1",3.22,20,"Corrected by statistical factor","O5","Approximate","R26",,,"pyrimidine, 2,4,6-triamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6434","Nc1nc(N)c(N=Nc2ccccc2)c(N)n1","InChI=1S/C10H11N7/c11-8-7(9(12)15-10(13)14-8)17-16-6-4-2-1-3-5-6/h1-5H,(H6,11,12,13,14,15)","pKaH1",4.97,20,"Corrected by statistical factor","O5","Approximate","R26",,,"pyrimidine, 2,4,6-triamino-5-phenylazo-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp6435","Nc1nc(N)c(Sc2ccccc2)c(N)n1","InChI=1S/C10H11N5S/c11-8-7(9(12)15-10(13)14-8)16-6-4-2-1-3-5-6/h1-5H,(H6,11,12,13,14,15)","pKaH1",5.66,20,"In H2SO4 solutions","O5","Uncertain","R26",,,"pyrimidine, 2,4,6-triamino-5-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6435","Nc1nc(N)c(Sc2ccccc2)c(N)n1","InChI=1S/C10H11N5S/c11-8-7(9(12)15-10(13)14-8)16-6-4-2-1-3-5-6/h1-5H,(H6,11,12,13,14,15)","pKaH2",0.08,20,"In HCl solutions","O6","Uncertain","R26",,,"pyrimidine, 2,4,6-triamino-5-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6435","Nc1nc(N)c(Sc2ccccc2)c(N)n1","InChI=1S/C10H11N5S/c11-8-7(9(12)15-10(13)14-8)16-6-4-2-1-3-5-6/h1-5H,(H6,11,12,13,14,15)","pKaH2",0.49,20,"In H2SO4 solutions","O6","Uncertain","R26",,,"pyrimidine, 2,4,6-triamino-5-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6436","Oc1nc(O)c(CCN2CCOCC2)c(O)n1","InChI=1S/C10H15N3O4/c14-8-7(9(15)12-10(16)11-8)1-2-13-3-5-17-6-4-13/h1-6H2,(H3,11,12,14,15,16)","pKaH1","~1",20,"C=0.01M","E3bg","Uncertain","M14",,,"pyrimidine, 2,4,6-trihydroxy-5-(2-morpholinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6436","Oc1nc(O)c(CCN2CCOCC2)c(O)n1","InChI=1S/C10H15N3O4/c14-8-7(9(15)12-10(16)11-8)1-2-13-3-5-17-6-4-13/h1-6H2,(H3,11,12,14,15,16)","pKa1",8.37,20,"C=0.01M","E3bg","Approximate","M14",,,"pyrimidine, 2,4,6-trihydroxy-5-(2-morpholinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20 (assumed)", +"perrin_supp6438","Cc1nc(C)c(C)c(S(=O)(=O)O)n1","InChI=1S/C7H10N2O3S/c1-4-5(2)8-6(3)9-7(4)13(10,11)12/h1-3H3,(H,10,11,12)","pKa1",2.33,20,"C=x10-5M, as K+ salt, in HCl and chloroacetate buffers, I=0.01","O5, O6","Approximate","B73",,,"pyrimidine, 2,4,5-trimethyl-6-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6439","CC(=O)Nc1nc(O)c(NC(C)=O)c(NC(C)=O)n1","InChI=1S/C10H13N5O4/c1-4(16)11-7-8(12-5(2)17)14-10(13-6(3)18)15-9(7)19/h1-3H3,(H,11,16)(H3,12,13,14,15,17,18,19)","pKaH1",-0.12,20,,"O6","Uncertain","P35",,,"pyrimidine, 2,4,5-trisacetamido-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6439","CC(=O)Nc1nc(O)c(NC(C)=O)c(NC(C)=O)n1","InChI=1S/C10H13N5O4/c1-4(16)11-7-8(12-5(2)17)14-10(13-6(3)18)15-9(7)19/h1-3H3,(H,11,16)(H3,12,13,14,15,17,18,19)","pKa1",7.65,20,,"O5","Uncertain","P35",,,"pyrimidine, 2,4,5-trisacetamido-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20 (assumed)", +"perrin_supp6440","CNc1ncnc(NC)c1NC","InChI=1S/C7H13N5/c1-8-5-6(9-2)11-4-12-7(5)10-3/h4,8H,1-3H3,(H2,9,10,11,12)","pKaH1",5.96,20,,"O5","Approximate","B90",,,"pyrimidine, 4,5,6-trismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6441","CN1C(=N)[Se]C(c2ccccc2)C1=O","InChI=1S/C10H10N2OSe/c1-12-9(13)8(14-10(12)11)7-5-3-2-4-6-7/h2-6,8,11H,1H3","pKaH1",4.22,"not_stated","C=2x10-5M, I=0.25(NaCl), 1% methanol","O5","Uncertain","G13",,,"selenazolidine, 2-imino-3-methyl-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% methanol" +"perrin_supp6442","CN=C1[Se]C(c2ccccc2)C(=O)N1C","InChI=1S/C11H12N2OSe/c1-12-11-13(2)10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3","pKaH1",3.68,"not_stated","C=2x10-5M, I=0.25(NaCl), 1% methanol","O5","Uncertain","G13",,,"selenazolidine, 3-methyl-2-methylimino-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% methanol" +"perrin_supp6443","CN1C(=O)C(c2ccccc2)[Se]C1=Nc1ccccc1","InChI=1S/C16H14N2OSe/c1-18-15(19)14(12-8-4-2-5-9-12)20-16(18)17-13-10-6-3-7-11-13/h2-11,14H,1H3","pKaH1",0.38,"not_stated","C=2x10-5M, in aq. H2SO4 solutions, Ho scale, 1% ethanol","O6","Uncertain","G13",,,"selenazolidine, 3-methyl-4-oxo-5-phenyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6444","O=C1NC(=Nc2ccccc2)[Se]C1c1ccccc1","InChI=1S/C15H12N2OSe/c18-14-13(11-7-3-1-4-8-11)19-15(17-14)16-12-9-5-2-6-10-12/h1-10,13H,(H,16,17,18)","pKaH1",0.77,"not_stated","C=2x10-5M, in aq. H2SO4 solutions, Ho scale, 1% ethanol","O6","Uncertain","G13",,,"selenazolidine, 4-oxo-5-phenyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6445","NC1=NC(=O)C(c2ccccc2)[Se]1","InChI=1S/C9H8N2OSe/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)","pKaH1",1.88,"not_stated","C=2x10-5M, I=0.25(NaCl), 1% methanol","O5","Uncertain","G13",,,"selenazoline, 2-amino-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% methanol" +"perrin_supp6446","CN(C)C1=NC(=O)C(c2ccccc2)[Se]1","InChI=1S/C11H12N2OSe/c1-13(2)11-12-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3","pKaH1",1.4,"not_stated","C=2x10-5M, I=0.25(NaCl), 1% methanol","O5","Uncertain","G13",,,"selenazoline, 2-dimethylamino-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% methanol" +"perrin_supp6447","CNC1=NC(=O)C(c2ccccc2)[Se]1","InChI=1S/C10H10N2OSe/c1-11-10-12-9(13)8(14-10)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,11,12,13)","pKaH1",1.71,"not_stated","C=2x10-5M, I=0.25(NaCl), 1% methanol","O5","Uncertain","G13",,,"selenazoline, 2-methylamino-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% methanol" +"perrin_supp6448","O=C1N=C(NCc2ccccc2)[Se]C1c1ccccc1","InChI=1S/C16H14N2OSe/c19-15-14(13-9-5-2-6-10-13)20-16(18-15)17-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18,19)","pKaH1",0.66,"not_stated","C=2x10-5M, in aq. H2SO4 solutions, Ho scale, 1% ethanol","O6","Uncertain","G13",,,"selenazoline, 4-oxo-5-phenyl-2-phenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6449","O=C(O)C1CSCCO1","InChI=1S/C5H8O3S/c6-5(7)4-3-9-2-1-8-4/h4H,1-3H2,(H,6,7)","pKaH2",8.49,20,"I=0.1(KNO3), ""mixed"" constant","E3bg","Approximate","H31",,,"4-Thiamorpholine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6450","CN(C1=NCCCS1)c1ccccc1","InChI=1S/C11H14N2S/c1-13(10-6-3-2-4-7-10)11-12-8-5-9-14-11/h2-4,6-7H,5,8-9H2,1H3","pKaH1",9.86,21,"I=0.11","O","Uncertain","N4",,,"4H-1,3-Thiazine, 5,6-dihydro-2-(N-methyl)phenylamino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6451","c1ccc(NC2=NCCCS2)cc1","InChI=1S/C10H12N2S/c1-2-5-9(6-3-1)12-10-11-7-4-8-13-10/h1-3,5-6H,4,7-8H2,(H,11,12)","pKaH1",8.49,21,"I=0.11","O","Uncertain","N4",,,"4H-1,3-Thiazine, 5,6-dihydro-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6452","CN1CCCSC1=Nc1ccccc1","InChI=1S/C11H14N2S/c1-13-8-5-9-14-11(13)12-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3","pKaH1",7.86,21,"I=0.11","O","Uncertain","N4",,,"4H-1,3-Thiazine, 2,3,5,6-tetrahydro-3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6453","c1cscn1","InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H","pKaH1",2.518,25,"C=0.005M","E3bg","Reliable","P38",,,"Thiazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6453","c1cscn1","InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H","pKaH1",2.497,30,"C=0.005M","E3bg","Reliable","P38",,,"Thiazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6453","c1cscn1","InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H","pKaH1",2.55,25,"C=0.005M","E3bg","Approximate","G25",,,"Thiazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6453","c1cscn1","InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H","pKaH1",2.52,25,"C=0.005M","E3bg","Approximate","C9",,,"Thiazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6454","Nc1nccs1","InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)","pKaH1",5.322,25,,"E3bg","Reliable","P38",,,"thiazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6455","CC(C)(C)c1nccs1","InChI=1S/C7H11NS/c1-7(2,3)6-8-4-5-9-6/h4-5H,1-3H3","pKaH1",3.15,25,,"E3bg","Approximate","P38",,,"thiazole, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6455","CC(C)(C)c1nccs1","InChI=1S/C7H11NS/c1-7(2,3)6-8-4-5-9-6/h4-5H,1-3H3","pKaH1",3,25,,"E3bg","Approximate","G25",,,"thiazole, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6456","CC(C)(C)c1cscn1","InChI=1S/C7H11NS/c1-7(2,3)6-4-9-5-8-6/h4-5H,1-3H3","pKaH1",3.056,25,,"E3bg","Reliable","P38",,,"thiazole, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6456","CC(C)(C)c1cscn1","InChI=1S/C7H11NS/c1-7(2,3)6-4-9-5-8-6/h4-5H,1-3H3","pKaH1",3.04,25,,"E3bg","Approximate","G25",,,"thiazole, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6457","CC1CN=C(C(C)(C)C)S1","InChI=1S/C8H15NS/c1-6-5-9-7(10-6)8(2,3)4/h6H,5H2,1-4H3","pKaH1",5.092,20,,"E3bg","Approximate","P38",,,"thiazole, 2-t-butyl-4,5-dihydro-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6457","CC1CN=C(C(C)(C)C)S1","InChI=1S/C8H15NS/c1-6-5-9-7(10-6)8(2,3)4/h6H,5H2,1-4H3","pKaH1",5.027,25,,"E3bg","Approximate","P38",,,"thiazole, 2-t-butyl-4,5-dihydro-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6457","CC1CN=C(C(C)(C)C)S1","InChI=1S/C8H15NS/c1-6-5-9-7(10-6)8(2,3)4/h6H,5H2,1-4H3","pKaH1",4.937,30,,"E3bg","Approximate","P38",,,"thiazole, 2-t-butyl-4,5-dihydro-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6458","Cc1csc(C(=O)O)n1","InChI=1S/C5H5NO2S/c1-3-2-9-4(6-3)5(7)8/h2H,1H3,(H,7,8)","pKaH1",1.2,25,"C=0.01M","E3bg","Uncertain","H1",,,"thiazole, 2-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6458","Cc1csc(C(=O)O)n1","InChI=1S/C5H5NO2S/c1-3-2-9-4(6-3)5(7)8/h2H,1H3,(H,7,8)","pKa1",3.18,25,"C=0.01M","E3bg","Uncertain","H1",,,"thiazole, 2-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6459","CCC1=NC(CC)CS1","InChI=1S/C7H13NS/c1-3-6-5-9-7(4-2)8-6/h6H,3-5H2,1-2H3","pKaH1",5.357,25,,"E3bg","Reliable","P38",,,"thiazole, 2,4-diethyl-4,5-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6460","CCC1=NCC(C)S1","InChI=1S/C6H11NS/c1-3-6-7-4-5(2)8-6/h5H,3-4H2,1-2H3","pKaH1",5.312,20,,"E3bg","Reliable","P38",,,"thiazole, 4,5-dihydro-2-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6460","CCC1=NCC(C)S1","InChI=1S/C6H11NS/c1-3-6-7-4-5(2)8-6/h5H,3-4H2,1-2H3","pKaH1",5.231,25,,"E3bg","Reliable","P38",,,"thiazole, 4,5-dihydro-2-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6460","CCC1=NCC(C)S1","InChI=1S/C6H11NS/c1-3-6-7-4-5(2)8-6/h5H,3-4H2,1-2H3","pKaH1",5.163,30,,"E3bg","Reliable","P38",,,"thiazole, 4,5-dihydro-2-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6461","CC1=NCC(C)S1","InChI=1S/C5H9NS/c1-4-3-6-5(2)7-4/h4H,3H2,1-2H3","pKaH1",5.321,20,,"E3bg","Reliable","P38",,,"thiazole, 4,5-dihydro-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6461","CC1=NCC(C)S1","InChI=1S/C5H9NS/c1-4-3-6-5(2)7-4/h4H,3H2,1-2H3","pKaH1",5.256,25,,"E3bg","Reliable","P38",,,"thiazole, 4,5-dihydro-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6461","CC1=NCC(C)S1","InChI=1S/C5H9NS/c1-4-3-6-5(2)7-4/h4H,3H2,1-2H3","pKaH1",5.191,30,,"E3bg","Reliable","P38",,,"thiazole, 4,5-dihydro-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6462","CC1CN=C(C(C)C)S1","InChI=1S/C7H13NS/c1-5(2)7-8-4-6(3)9-7/h5-6H,4H2,1-3H3","pKaH1",5.222,20,,"E3bg","Approximate","P38",,,"thiazole, 4,5-dihydro-2-isopropyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6462","CC1CN=C(C(C)C)S1","InChI=1S/C7H13NS/c1-5(2)7-8-4-6(3)9-7/h5-6H,4H2,1-3H3","pKaH1",5.164,25,,"E3bg","Approximate","P38",,,"thiazole, 4,5-dihydro-2-isopropyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6462","CC1CN=C(C(C)C)S1","InChI=1S/C7H13NS/c1-5(2)7-8-4-6(3)9-7/h5-6H,4H2,1-3H3","pKaH1",5.087,30,,"E3bg","Approximate","P38",,,"thiazole, 4,5-dihydro-2-isopropyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6463","Cc1csc(C)n1","InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3","pKaH1",3.92,25,,"E3bg","Approximate","P38",,,"thiazole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6463","Cc1csc(C)n1","InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3","pKaH1",3.98,25,,"E3bg","Approximate","G25",,,"thiazole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6464","Cc1cnc(C)s1","InChI=1S/C5H7NS/c1-4-3-6-5(2)7-4/h3H,1-2H3","pKaH1",3.91,25,,"E3bg","Approximate","G25",,,"thiazole, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6465","Cc1ncsc1C","InChI=1S/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H3","pKaH1",3.73,25,,"E3bg","Approximate","G25",,,"thiazole, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6466","CSc1nc(C)c(C)s1","InChI=1S/C6H9NS2/c1-4-5(2)9-6(7-4)8-3/h1-3H3","pKaH1",3.1,25,"C=0.005M","E3bg","Approximate","C9",,,"thiazole, 4,5-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6467","CCOC(=O)c1scnc1C","InChI=1S/C7H9NO2S/c1-3-10-7(9)6-5(2)8-4-11-6/h4H,3H2,1-2H3","pKaH1",1.69,25,"C=0.01M","E3bg","Approximate","H1",,,"thiazole, 5-ethoxycarbonyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6468","CCc1nccs1","InChI=1S/C5H7NS/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3","pKaH1",3.372,25,,"E3bg","Approximate","P38",,,"thiazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6469","CCc1cscn1","InChI=1S/C5H7NS/c1-2-5-3-7-4-6-5/h3-4H,2H2,1H3","pKaH1",3.204,25,,"E3bg","Reliable","P38",,,"thiazole, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6470","CCC1CSC(C(C)C)=N1","InChI=1S/C8H15NS/c1-4-7-5-10-8(9-7)6(2)3/h6-7H,4-5H2,1-3H3","pKaH1",5.276,25,,"E3bg","Reliable","P38",,,"thiazole, 4-ethyl-4,5-dihydro-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6471","CCC1CSC(C)=N1","InChI=1S/C6H11NS/c1-3-6-4-8-5(2)7-6/h6H,3-4H2,1-2H3","pKaH1",5.301,25,,"E3bg","Reliable","P38",,,"thiazole, 4-ethyl-4,5-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6472","CC(C)Cc1nccs1","InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3","pKaH1",3.377,25,,"E3bg","Reliable","P38",,,"thiazole, 2-isobutyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6473","CC(C)c1nccs1","InChI=1S/C6H9NS/c1-5(2)6-7-3-4-8-6/h3-5H,1-2H3","pKaH1",3.283,25,,"E3bg","Reliable","P38",,,"thiazole, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6474","Cc1nccs1","InChI=1S/C4H5NS/c1-4-5-2-3-6-4/h2-3H,1H3","pKaH1",3.43,25,,"E3bg","Approximate","P38",,,"thiazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6474","Cc1nccs1","InChI=1S/C4H5NS/c1-4-5-2-3-6-4/h2-3H,1H3","pKaH1",3.4,25,,"E3bg","Approximate","G25",,,"thiazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6475","Cc1cscn1","InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3","pKaH1",3.15,25,"C=0.005M","E3bg","Reliable","P38",,,"thiazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6475","Cc1cscn1","InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3","pKaH1",3.16,25,"C=0.005M","E3bg","Approximate","G25",,,"thiazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6475","Cc1cscn1","InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3","pKaH1",3.07,25,"C=0.01M","E3bg","Approximate","H44",,,"thiazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6475","Cc1cscn1","InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3","pKaH1",3.15,25,"C=0.005M","E3bg","Approximate","C36",,,"thiazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6476","Cc1cncs1","InChI=1S/C4H5NS/c1-4-2-5-3-6-4/h2-3H,1H3","pKaH1",3.115,25,"C=0.005M","E3bg","Reliable","P38",,,"thiazole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6476","Cc1cncs1","InChI=1S/C4H5NS/c1-4-2-5-3-6-4/h2-3H,1H3","pKaH1",3.03,25,"C=0.005M","E3bg","Approximate","G25",,,"thiazole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6476","Cc1cncs1","InChI=1S/C4H5NS/c1-4-2-5-3-6-4/h2-3H,1H3","pKaH1",3.1,25,"C=0.005M","E3bg","Approximate","C9",,,"thiazole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6477","CSc1nc(C)cs1","InChI=1S/C5H7NS2/c1-4-3-8-5(6-4)7-2/h3H,1-2H3","pKaH1",2.5,25,"C=0.005M","E3bg","Approximate","C9",,,"thiazole, 4-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6478","CSc1ncc(C)s1","InChI=1S/C5H7NS2/c1-4-3-6-5(7-2)8-4/h3H,1-2H3","pKaH1",2.55,25,"C=0.005M","E3bg","Approximate","C9",,,"thiazole, 5-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6479","CSc1nccs1","InChI=1S/C4H5NS2/c1-6-4-5-2-3-7-4/h2-3H,1H3","pKaH1",1.92,25,"C=0.005M","E3bg","Uncertain","C9",,,"thiazole, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6480","CC(C)(C)Cc1nccs1","InChI=1S/C8H13NS/c1-8(2,3)6-7-9-4-5-10-7/h4-5H,6H2,1-3H3","pKaH1",3.37,25,,"E3bg","Approximate","P38",,,"thiazole, 2-neopentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6481","CCCc1nccs1","InChI=1S/C6H9NS/c1-2-3-6-7-4-5-8-6/h4-5H,2-3H2,1H3","pKaH1",3.353,25,,"E3bg","Reliable","P38",,,"thiazole, 2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6482","c1ccc(-c2nccs2)nc1","InChI=1S/C8H6N2S/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-6H","pKaH1",2.17,25,"I=0.01, C=0.003M, concentration constant","E3bg","Approximate","E11",,,"thiazole, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6483","c1ccc(-c2cscn2)nc1","InChI=1S/C8H6N2S/c1-2-4-9-7(3-1)8-5-11-6-10-8/h1-6H","pKaH1",4.105,25,"I=0.01, C=0.003M, concentration constant","E3bg","Approximate","E11",,,"thiazole, 4-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6484","Cc1nc(C)c(C)s1","InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3","pKaH1",4.55,25,,"E3bg","Approximate","G25",,,"thiazole, 2,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6485","O=C(O)C1CSCN1","InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)","pKaH1",1.68,5,"Insufficient details",,"Uncertain","W24",,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6485","O=C(O)C1CSCN1","InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)","pKa1",6.41,5,"Insufficient details",,"Uncertain","W24",,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6485","O=C(O)C1CSCN1","InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)","pKaH1",1.65,25,"Insufficient details",,"Uncertain","W24",,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6485","O=C(O)C1CSCN1","InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)","pKa1",6.08,25,"Insufficient details",,"Uncertain","W24",,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6486","CC1(C)SCNC1C(=O)O","InChI=1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)","pKaH1",1.59,5,"Insufficient details",,"Uncertain","W24",,,"thiazolidine, 4-carboxy-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6486","CC1(C)SCNC1C(=O)O","InChI=1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)","pKa1",6.34,5,"Insufficient details",,"Uncertain","W24",,,"thiazolidine, 4-carboxy-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6486","CC1(C)SCNC1C(=O)O","InChI=1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)","pKaH1",1.58,25,"Insufficient details",,"Uncertain","W24",,,"thiazolidine, 4-carboxy-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6486","CC1(C)SCNC1C(=O)O","InChI=1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)","pKa1",5.98,25,"Insufficient details",,"Uncertain","W24",,,"thiazolidine, 4-carboxy-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6487","CN1C(=N)SC(c2ccccc2)C1=O","InChI=1S/C10H10N2OS/c1-12-9(13)8(14-10(12)11)7-5-3-2-4-6-7/h2-6,8,11H,1H3","pKaH1",4.07,21,"I=0.25","O","Uncertain","N4",,,"thiazolidine, 2-imino-3-methyl-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6488","COC(=O)C1CSCN1","InChI=1S/C5H9NO2S/c1-8-5(7)4-2-9-3-6-4/h4,6H,2-3H2,1H3","pKaH1",4.29,5,"Insufficient details",,"Uncertain","W24",,,"thiazolidine, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6488","COC(=O)C1CSCN1","InChI=1S/C5H9NO2S/c1-8-5(7)4-2-9-3-6-4/h4,6H,2-3H2,1H3","pKaH1",3.84,25,"Insufficient details",,"Uncertain","W24",,,"thiazolidine, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6489","CN1CCSC1=Nc1ccccc1","InChI=1S/C10H12N2S/c1-12-7-8-13-10(12)11-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3","pKaH1",6.84,21,"I=0.11","O","Uncertain","N4",,,"thiazolidine, 3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6497","Nc1nc(-c2ccccc2)no1","InChI=1S/C8H7N3O/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)","pKaH1",-0.25,"not_stated","C=5x10-5M, aq. HCl solutions","O6","Uncertain","N5",,,"1,2,4-Oxadiazole, 5-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6498","Cn1c(-c2ccccc2)noc1=N","InChI=1S/C9H9N3O/c1-12-8(11-13-9(12)10)7-5-3-2-4-6-7/h2-6,10H,1H3","pKaH1",5.95,"not_stated","C=7x10-5M, I not stated","O5","Uncertain","N5",,,"1,2,4-Oxadiazole, 4,5-dihydro-5-imino-4-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6499","CN=c1onc(-c2ccccc2)n1C","InChI=1S/C10H11N3O/c1-11-10-13(2)9(12-14-10)8-6-4-3-5-7-8/h3-7H,1-2H3","pKaH1",6.43,"not_stated","C=7x10-5M, I not stated","O5","Uncertain","N5",,,"1,2,4-Oxadiazole, 4,5-dihydro-4-methyl-5-methylimino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6500","CN(C)c1nc(-c2ccccc2)no1","InChI=1S/C10H11N3O/c1-13(2)10-11-9(12-14-10)8-6-4-3-5-7-8/h3-7H,1-2H3","pKaH1",-0.25,"not_stated","C=3x10-5M, aq. HCl solutions","O6","Uncertain","N5",,,"1,2,4-Oxadiazole, 5-dimethylamino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6501","CNc1nc(-c2ccccc2)no1","InChI=1S/C9H9N3O/c1-10-9-11-8(12-13-9)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11,12)","pKaH1",-0.21,"not_stated","C=5x10-5m, aq. HCl solutions","O6","Uncertain","N5",,,"1,2,4-Oxadiazole, 5-methylamino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6502","Cn1ncoc1=Nc1ccccc1","InChI=1S/C9H9N3O/c1-12-9(13-7-10-12)11-8-5-3-2-4-6-8/h2-7H,1H3","pKaH1",4.12,20,"C=10-4M. 1% methanol","O","Uncertain","G12",,,"1,3,4-Oxadiazole, 2,3-dihydro-3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% methanol" +"perrin_supp6503","Cn1nc(-c2ccccc2)oc1=Nc1ccccc1","InChI=1S/C15H13N3O/c1-18-15(16-13-10-6-3-7-11-13)19-14(17-18)12-8-4-2-5-9-12/h2-11H,1H3","pKaH1",4.08,20,"C=5x10-5M","O","Uncertain","N6",,,"1,3,4-Oxadiazole, 2,3-dihydro-3-methyl-5-phenyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6504","c1ccc(Nc2nnco2)cc1","InChI=1S/C8H7N3O/c1-2-4-7(5-3-1)10-8-11-9-6-12-8/h1-6H,(H,10,11)","pKaH1",0.63,20,"C=10-4M, 1% methanol","O","Uncertain","G12",,,"1,3,4-Oxadiazole, 2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% methanol" +"perrin_supp6505","c1ccc(CNc2nnco2)cc1","InChI=1S/C9H9N3O/c1-2-4-8(5-3-1)6-10-9-12-11-7-13-9/h1-5,7H,6H2,(H,10,12)","pKaH1",1.26,20,"C=10-4M, 1% methanol","O","Uncertain","G12",,,"1,3,4-Oxadiazole, 2-phenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% methanol" +"perrin_supp6506","c1ccc(Nc2nnc(-c3ccccc3)o2)cc1","InChI=1S/C14H11N3O/c1-3-7-11(8-4-1)13-16-17-14(18-13)15-12-9-5-2-6-10-12/h1-10H,(H,15,17)","pKaH1",1,20,"C=10-5M, 1% methanol","O","Uncertain","N6",,,"1,3,4-Oxadiazole, 5-phenyl-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% methanol" +"perrin_supp6506","c1ccc(Nc2nnc(-c3ccccc3)o2)cc1","InChI=1S/C14H11N3O/c1-3-7-11(8-4-1)13-16-17-14(18-13)15-12-9-5-2-6-10-12/h1-10H,(H,15,17)","pKa1",11.9,20,"C=10-5M, 1% methanol","O","Uncertain","N6",,,"1,3,4-Oxadiazole, 5-phenyl-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"1% methanol" +"perrin_supp6507","c1ccc(CNc2nnc(-c3ccccc3)o2)cc1","InChI=1S/C15H13N3O/c1-3-7-12(8-4-1)11-16-15-18-17-14(19-15)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)","pKaH1",1.33,20,"C=10-5M","O","Uncertain","N6",,,"1,3,4-Oxadiazole, 5-phenyl-2-phenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6508","CCN(CC)c1nnc(-c2ccccc2)s1","InChI=1S/C12H15N3S/c1-3-15(4-2)12-14-13-11(16-12)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3","pKaH1",3.1,,"C=5x10-5M, in acetate buffers","O5","Uncertain","T10",,,"1,3,4-Thiadiazole, 2-diethylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6509","Cn1nc(S)sc1=O","InChI=1S/C3H4N2OS2/c1-5-3(6)8-2(7)4-5/h1H3,(H,4,7)","pKaH1",-5.3,,"Ho scale, aq.H2SO4 solutions; other pK values at -1.40","O6","Uncertain","S52",,,"1,3,4-Thiadiazole, 4,5-dihydro-2-mercapto-4-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"aq.H2SO4" +"perrin_supp6510","O=c1sc(S)nn1-c1ccccc1","InChI=1S/C8H6N2OS2/c11-8-10(9-7(12)13-8)6-4-2-1-3-5-6/h1-5H,(H,9,12)","pKaH1",-6.5,,"Ho scale; aq. H2SO4 solutions; other pK value at -1.59","O6","Uncertain","S52",,,"1,3,4-Thiadiazole, 4,5-dihydro-2-mercapto-5-oxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6511","Cn1ncsc1=Nc1ccccc1","InChI=1S/C9H9N3S/c1-12-9(13-7-10-12)11-8-5-3-2-4-6-8/h2-7H,1H3","pKaH1",4.56,22,"C=10-4M, 1% methanol, I=0.25(NaCl)","O","Uncertain","M11",,,"1,3,4-Thiadiazole, 2,3-dihydro-3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% methanol" +"perrin_supp6512","Cn1nc(-c2ccccc2)sc1=Nc1ccccc1","InChI=1S/C15H13N3S/c1-18-15(16-13-10-6-3-7-11-13)19-14(17-18)12-8-4-2-5-9-12/h2-11H,1H3","pKaH1",4.14,20,"C=10-5","O","Uncertain","M10",,,"1,3,4-Thiadiazole, 2,3-dihydro-3-methyl-5-phenyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6513","Sc1nnc(S)s1","InChI=1S/C2H2N2S3/c5-1-3-4-2(6)7-1/h(H,3,5)(H,4,6)","pKaH1",-5.4,,"Ho scale, aq. H2SO4 solutions; other pK values at -1.36, 7.53","O6","Uncertain","S52",,,"1,3,4-Thiadiazole, 2,5-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6514","c1ccc(Nc2nncs2)cc1","InChI=1S/C8H7N3S/c1-2-4-7(5-3-1)10-8-11-9-6-12-8/h1-6H,(H,10,11)","pKaH1",1.76,22,"C=5x10-5M, 1% methanol, I=0.25(NaCl)","O","Uncertain","M11",,,"1,3,4-Thiadiazole, 2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% methanol" +"perrin_supp6515","c1ccc(CNc2nncs2)cc1","InChI=1S/C9H9N3S/c1-2-4-8(5-3-1)6-10-9-12-11-7-13-9/h1-5,7H,6H2,(H,10,12)","pKaH1",2.24,22,"C=10-4M, 1% methanol, I=0.25(NaCl)","O","Uncertain","M11",,,"1,3,4-Thiadiazole, 2-phenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% methanol" +"perrin_supp6516","c1ccc(Nc2nnc(-c3ccccc3)s2)cc1","InChI=1S/C14H11N3S/c1-3-7-11(8-4-1)13-16-17-14(18-13)15-12-9-5-2-6-10-12/h1-10H,(H,15,17)","pKaH1",1.79,20,"C=10-5M, 1% methanol","O","Uncertain","M10",,,"1,3,4-Thiadiazole, 5-phenyl-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"1% methanol" +"perrin_supp6516","c1ccc(Nc2nnc(-c3ccccc3)s2)cc1","InChI=1S/C14H11N3S/c1-3-7-11(8-4-1)13-16-17-14(18-13)15-12-9-5-2-6-10-12/h1-10H,(H,15,17)","pKa1",12.76,20,"C=10-5M, 1% methanol","O","Uncertain","M10",,,"1,3,4-Thiadiazole, 5-phenyl-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"1% methanol" +"perrin_supp6517","c1ccc(CNc2nnc(-c3ccccc3)s2)cc1","InChI=1S/C15H13N3S/c1-3-7-12(8-4-1)11-16-15-18-17-14(19-15)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)","pKaH1",2.1,20,"C=2x10-5M","O","Uncertain","M10",,,"1,3,4-Thiadiazole, 2-phenyl-5-phenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6518","Nc1nccnn1","InChI=1S/C3H4N4/c4-3-5-1-2-6-7-3/h1-2H,(H2,4,5,7)","pKaH1",4.1,"not_stated",,"O5","Uncertain","H39",,,"1,2,4-Triazine, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6519","Cc1nnc(N)nc1C","InChI=1S/C5H8N4/c1-3-4(2)8-9-5(6)7-3/h1-2H3,(H2,6,7,9)","pKaH1",3.7,"not_stated",,"O5","Uncertain","H39",,,"1,2,4-Triazine, 3-amino-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6520","NNc1nc(=O)c(Cc2ccccc2)n[nH]1","InChI=1S/C10H11N5O/c11-13-10-12-9(16)8(14-15-10)6-7-4-2-1-3-5-7/h1-5H,6,11H2,(H2,12,13,15,16)","pKaH1",2.82,25,"C=10-2M","E3bg","Uncertain","K5",,,"1,2,4-Triazine, 6-benzyl-3-hydrazino-2,5-dihydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6520","NNc1nc(=O)c(Cc2ccccc2)n[nH]1","InChI=1S/C10H11N5O/c11-13-10-12-9(16)8(14-15-10)6-7-4-2-1-3-5-7/h1-5H,6,11H2,(H2,12,13,15,16)","pKa1",8.8,25,"C=10-2M","E3bg","Uncertain","K5",,,"1,2,4-Triazine, 6-benzyl-3-hydrazino-2,5-dihydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6521","Nc1nnc(Cc2ccc(Cl)cc2)c(N)n1","InChI=1S/C10H10ClN5/c11-7-3-1-6(2-4-7)5-8-9(12)14-10(13)16-15-8/h1-4H,5H2,(H4,12,13,14,16)","pKaH1",6.47,20,,"O5","Approximate","R25",,,"1,2,4-Triazine, 3,5-diamino-6-(p-chlorobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6522","Nc1nnc(-c2ccc(Cl)cc2)c(N)n1","InChI=1S/C9H8ClN5/c10-6-3-1-5(2-4-6)7-8(11)13-9(12)15-14-7/h1-4H,(H4,11,12,13,15)","pKaH1",6.07,20,,"O5","Approximate","R25",,,"1,2,4-Triazine, 3,5-diamino-6-(p-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6523","Cc1n[nH]c(NN)nc1=O","InChI=1S/C4H7N5O/c1-2-3(10)6-4(7-5)9-8-2/h5H2,1H3,(H2,6,7,9,10)","pKaH1",2.81,25,"C=10-2M","E3bg","Uncertain","K5",,,"1,2,4-Triazine, 3-hydrazino-2,5-dihydro-6-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6523","Cc1n[nH]c(NN)nc1=O","InChI=1S/C4H7N5O/c1-2-3(10)6-4(7-5)9-8-2/h5H2,1H3,(H2,6,7,9,10)","pKa1",8.94,25,"C=10-2M","E3bg","Approximate","K5",,,"1,2,4-Triazine, 3-hydrazino-2,5-dihydro-6-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","25 (assumed)", +"perrin_supp6524","NNc1nc(=O)cn[nH]1","InChI=1S/C3H5N5O/c4-7-3-6-2(9)1-5-8-3/h1H,4H2,(H2,6,7,8,9)","pKaH1",2.73,25,"C=1.5x10-2M","E3bg","Uncertain","K5",,,"1,2,4-Triazine, 3-hydrazino-2,5-dihydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6524","NNc1nc(=O)cn[nH]1","InChI=1S/C3H5N5O/c4-7-3-6-2(9)1-5-8-3/h1H,4H2,(H2,6,7,8,9)","pKa1",8.4,25,"C=1.5x10-2M","E3bg","Approximate","K5",,,"1,2,4-Triazine, 3-hydrazino-2,5-dihydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6525","Nc1ncncn1","InChI=1S/C3H4N4/c4-3-6-1-5-2-7-3/h1-2H,(H2,4,5,6,7)","pKaH1",2.9,"not_stated","In aq. HCl solutions","O6","Uncertain","H39",,,"1,3,5-Triazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6526","Nc1nc(O)nc(O)n1","InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)","pKaH1",1.8,"not_stated",,"O5, O6","Uncertain","H39",,,"1,3,5-Triazine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6526","Nc1nc(O)nc(O)n1","InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)","pKa1",6.9,"not_stated",,"O5, O6","Uncertain","H39",,,"1,3,5-Triazine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6526","Nc1nc(O)nc(O)n1","InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)","pKa2",13.5,"not_stated",,"O5, O6","Uncertain","H39",,,"1,3,5-Triazine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6527","Nc1nc(S)nc(S)n1","InChI=1S/C3H4N4S2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)","pKaH1",3.6,"not_stated",,"O5","Uncertain","H39",,,"1,3,5-Triazine, 2-amino-4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6527","Nc1nc(S)nc(S)n1","InChI=1S/C3H4N4S2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)","pKa1",8.2,"not_stated",,"O5","Uncertain","H39",,,"1,3,5-Triazine, 2-amino-4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6528","Cc1nc(N)nc(O)n1","InChI=1S/C4H6N4O/c1-2-6-3(5)8-4(9)7-2/h1H3,(H3,5,6,7,8,9)","pKaH1",3.1,"not_stated",,"O5","Uncertain","H39",,,"1,3,5-Triazine, 2-amino-4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6528","Cc1nc(N)nc(O)n1","InChI=1S/C4H6N4O/c1-2-6-3(5)8-4(9)7-2/h1H3,(H3,5,6,7,8,9)","pKa1",9.2,"not_stated",,"O5","Uncertain","H39",,,"1,3,5-Triazine, 2-amino-4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6529","Nc1nc(O)nc(-c2ccccc2)n1","InChI=1S/C9H8N4O/c10-8-11-7(12-9(14)13-8)6-4-2-1-3-5-6/h1-5H,(H3,10,11,12,13,14)","pKaH1",3,"not_stated",,"O5","Uncertain","H39",,,"1,3,5-Triazine, 2-amino-4-hydroxy-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6529","Nc1nc(O)nc(-c2ccccc2)n1","InChI=1S/C9H8N4O/c10-8-11-7(12-9(14)13-8)6-4-2-1-3-5-6/h1-5H,(H3,10,11,12,13,14)","pKa1",8.1,"not_stated",,"O5","Uncertain","H39",,,"1,3,5-Triazine, 2-amino-4-hydroxy-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6530","CCN(CC)c1nc(OC)nc(N(CC)CC)n1","InChI=1S/C12H23N5O/c1-6-16(7-2)10-13-11(17(8-3)9-4)15-12(14-10)18-5/h6-9H2,1-5H3","pKaH1",4.76,"not_stated",,"O5","Uncertain","W4",,,"1,3,5-Triazine, 2,4-bis(diethylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6531","CCNc1nc(NCC)nc(OC)n1","InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)","pKaH1",4.15,"not_stated",,"O5","Uncertain","W4",,,"1,3,5-Triazine, 2,4-bis(ethylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6532","COc1nc(NC(C)C)nc(NC(C)C)n1","InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)","pKaH1",4.28,"not_stated",,"O5","Uncertain","W4",,,"1,3,5-Triazine, 2,4-bis(isopropylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6533","CSc1nc(NC(C)C)nc(NC(C)C)n1","InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)","pKaH1",4.05,"not_stated",,"O5","Uncertain","W4",,,"1,3,5-Triazine, 2,4-bis(isopropylamino)-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6534","CC(C)Nc1nc(Cl)nc(NC(C)C)n1","InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)","pKaH1",1.85,"not_stated",,"O5","Uncertain","W4",,,"1,3,5-Triazine, 2-chloro-4,6-bis(isopropylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6535","CCN(CC)c1nc(Cl)nc(NC(C)C)n1","InChI=1S/C10H18ClN5/c1-5-16(6-2)10-14-8(11)13-9(15-10)12-7(3)4/h7H,5-6H2,1-4H3,(H,12,13,14,15)","pKaH1",1.85,"not_stated",,"O5","Uncertain","W4",,,"1,3,5-Triazine, 2-chloro-4-diethylamino-6-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6536","Nc1ncnc(N)n1","InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)","pKaH1",3.91,20,"Authors suggest that the value of 5.88 reported by J.R. Dudley, J. Am. Chem. Soc., 73, 3007 (1951) is typographical error","O5","Approximate","R25",,,"1,3,5-Triazine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6537","Nc1nc(N)nc(CC(=O)O)n1","InChI=1S/C5H7N5O2/c6-4-8-2(1-3(11)12)9-5(7)10-4/h1H2,(H,11,12)(H4,6,7,8,9,10)","pKaH1",4.4,"not_stated",,"O5","Uncertain","H39",,,"1,3,5-Triazine, 2,4-diamino-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6538","Nc1nc(N)nc(Cc2ccc(Cl)cc2)n1","InChI=1S/C10H10ClN5/c11-7-3-1-6(2-4-7)5-8-14-9(12)16-10(13)15-8/h1-4H,5H2,(H4,12,13,14,15,16)","pKaH1",3.97,20,,"O5","Approximate","R25",,,"1,3,5-Triazine, 2,4-diamino-6-(p-chlorobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6539","N#CNc1nc(N)nc(N)n1","InChI=1S/C4H5N7/c5-1-8-4-10-2(6)9-3(7)11-4/h(H5,6,7,8,9,10,11)","pKaH1",6.7,"not_stated",,"O5, O6","Uncertain","H39",,,"1,3,5-Triazine, 2,4-diamino-6-cyanoamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6539","N#CNc1nc(N)nc(N)n1","InChI=1S/C4H5N7/c5-1-8-4-10-2(6)9-3(7)11-4/h(H5,6,7,8,9,10,11)","pKaH2",1.1,"not_stated",,"O5, O6","Uncertain","H39",,,"1,3,5-Triazine, 2,4-diamino-6-cyanoamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6540","Nc1nc(N)nc(Nc2nc(N)nc(N)n2)n1","InChI=1S/C6H9N11/c7-1-11-2(8)14-5(13-1)17-6-15-3(9)12-4(10)16-6/h(H9,7,8,9,10,11,12,13,14,15,16,17)","pKaH1",1.9,"not_stated","In aq. HCl solutions","O6","Uncertain","H39",,,"1,3,5-Triazine, 2,4-diamino-6-[6'-(2',4'-diamino-1,3',5'-triazinyl]amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6541","Nc1nc(N)nc(CO)n1","InChI=1S/C4H7N5O/c5-3-7-2(1-10)8-4(6)9-3/h10H,1H2,(H4,5,6,7,8,9)","pKaH1",4.1,"not_stated",,"O5","Uncertain","H39",,,"1,3,5-Triazine, 2,4-diamino-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6542","Nc1nc(N)nc(O)n1","InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)","pKaH2","~-2","not_stated",,"O5, O6","Very uncertain","H39",,,"1,3,5-Triazine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6542","Nc1nc(N)nc(O)n1","InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)","pKaH1",4.5,"not_stated",,"O5, O6","Uncertain","H39",,,"1,3,5-Triazine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6542","Nc1nc(N)nc(O)n1","InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)","pKa1",9.4,"not_stated",,"O5, O6","Uncertain","H39",,,"1,3,5-Triazine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6543","Nc1nc(N)nc(S)n1","InChI=1S/C3H5N5S/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)","pKaH1",3.6,"not_stated",,"O5","Uncertain","H39",,,"1,3,5-Triazine, 2,4-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6543","Nc1nc(N)nc(S)n1","InChI=1S/C3H5N5S/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)","pKa1",8.2,"not_stated",,"O5","Uncertain","H39",,,"1,3,5-Triazine, 2,4-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6544","Cc1nc(N)nc(N)n1","InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)","pKaH1",4.6,"not_stated",,"O5","Uncertain","H39",,,"1,3,5-Triazine, 2,4-diamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6545","CNc1nc(N)nc(N)n1","InChI=1S/C4H8N6/c1-7-4-9-2(5)8-3(6)10-4/h1H3,(H5,5,6,7,8,9,10)","pKaH1",5.1,"not_stated",,"O5","Uncertain","H39",,,"1,3,5-Triazine, 2,4-diamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6546","Nc1nc(N)nc(Oc2ccccc2)n1","InChI=1S/C9H9N5O/c10-7-12-8(11)14-9(13-7)15-6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)","pKaH1",2.8,"not_stated",,"O5","Uncertain","H39",,,"1,3,5-Triazine, 2,4-diamino-6-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6547","CCCOc1nc(N)nc(N)n1","InChI=1S/C6H11N5O/c1-2-3-12-6-10-4(7)9-5(8)11-6/h2-3H2,1H3,(H4,7,8,9,10,11)","pKaH1",3.7,"not_stated",,"O5","Uncertain","H39",,,"1,3,5-Triazine, 2,4-diamino-6-propoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6548","N#CSc1nc(N)nc(N)n1","InChI=1S/C4H4N6S/c5-1-11-4-9-2(6)8-3(7)10-4/h(H4,6,7,8,9,10)","pKaH1",3.1,"not_stated",,"O5","Uncertain","H39",,,"1,3,5-Triazine, 2,4-diamino-6-thiocyanato-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6548","N#CSc1nc(N)nc(N)n1","InChI=1S/C4H4N6S/c5-1-11-4-9-2(6)8-3(7)10-4/h(H4,6,7,8,9,10)","pKa1",8.5,"not_stated",,"O5","Uncertain","H39",,,"1,3,5-Triazine, 2,4-diamino-6-thiocyanato-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6549","CCNc1nc(OC)nc(N(CC)CC)n1","InChI=1S/C10H19N5O/c1-5-11-8-12-9(15(6-2)7-3)14-10(13-8)16-4/h5-7H2,1-4H3,(H,11,12,13,14)","pKaH1",4.51,"not_stated",,"O5","Uncertain","W4",,,"1,3,5-Triazine, 2-diethylamino-4-ethylamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6550","CCN(CC)c1nc(O)nc(NC(C)C)n1","InChI=1S/C10H19N5O/c1-5-15(6-2)9-12-8(11-7(3)4)13-10(16)14-9/h7H,5-6H2,1-4H3,(H2,11,12,13,14,16)","pKaH1",5.32,"not_stated",,"O5","Uncertain","W4",,,"1,3,5-Triazine, 2-diethylamino-4-hydroxy-6-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6550","CCN(CC)c1nc(O)nc(NC(C)C)n1","InChI=1S/C10H19N5O/c1-5-15(6-2)9-12-8(11-7(3)4)13-10(16)14-9/h7H,5-6H2,1-4H3,(H2,11,12,13,14,16)","pKa1","~11","not_stated",,"O5","Uncertain","W4",,,"1,3,5-Triazine, 2-diethylamino-4-hydroxy-6-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6551","CCN(CC)c1nc(NC(C)C)nc(OC)n1","InChI=1S/C11H21N5O/c1-6-16(7-2)10-13-9(12-8(3)4)14-11(15-10)17-5/h8H,6-7H2,1-5H3,(H,12,13,14,15)","pKaH1",4.54,"not_stated",,"O5","Uncertain","W4",,,"1,3,5-Triazine, 2-diethylamino-4-isopropylamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6552","CCN(CC)c1nc(NC(C)C)nc(SC)n1","InChI=1S/C11H21N5S/c1-6-16(7-2)10-13-9(12-8(3)4)14-11(15-10)17-5/h8H,6-7H2,1-5H3,(H,12,13,14,15)","pKaH1",4.43,"not_stated",,"O5","Uncertain","W4",,,"1,3,5-Triazine, 2-diethylamino-4-isopropylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6553","CCNc1nc(NC(C)C)nc(OC)n1","InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)","pKaH1",4.2,"not_stated",,"O5","Uncertain","W4",,,"1,3,5-Triazine, 2-ethylamino-4-isopropylamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6554","CC(C)Nc1nc(O)nc(NC(C)C)n1","InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)","pKaH1",5.2,"not_stated",,"O5","Uncertain","W4",,,"1,3,5-Triazine, 2-hydroxy-4,6-bis(isopropylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6554","CC(C)Nc1nc(O)nc(NC(C)C)n1","InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)","pKa1","~11","not_stated",,"O5","Uncertain","W4",,,"1,3,5-Triazine, 2-hydroxy-4,6-bis(isopropylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6555","CNc1nc(NC(C)C)nc(OC)n1","InChI=1S/C8H15N5O/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)","pKaH1",4.15,"not_stated",,"O5","Uncertain","W4",,,"1,3,5-Triazine, 2-isopropylamino-4-methoxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6556","c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1","InChI=1S/C18H12N6/c1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15/h1-12H","pKaH1",3.1,25,"C=0.003M, I=0.1(KCl), “mixed” constant","E3bg","Approximate","B106",,,"1,3,5-Triazine, 2,4,6-tri(2'-pyridyl)-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6557","CC(=O)NCc1nnn(Cc2ccccc2)c1N","InChI=1S/C12H15N5O/c1-9(18)14-7-11-12(13)17(16-15-11)8-10-5-3-2-4-6-10/h2-6H,7-8,13H2,1H3,(H,14,18)","pKaH1",1,20,"C=4x10-5M, in aq. HCl solutions","O6","Approximate","A11",,,"1,2,3-Triazole, 5-acetamidomethyl-4-amino-3-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6558","NCc1nnn(Cc2ccccc2)c1N","InChI=1S/C10H13N5/c11-6-9-10(12)15(14-13-9)7-8-4-2-1-3-5-8/h1-5H,6-7,11-12H2","pKaH1",8.85,20,"C=0.005M","E3bg","Approximate","A11",,,"1,2,3-Triazole, 4-amino-5-aminomethyl-3-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6558","NCc1nnn(Cc2ccccc2)c1N","InChI=1S/C10H13N5/c11-6-9-10(12)15(14-13-9)7-8-4-2-1-3-5-8/h1-5H,6-7,11-12H2","pKaH2",-0.45,20,"C=4x10-5M, in aq. HCl solutions","O6","Uncertain","A11",,,"1,2,3-Triazole, 4-amino-5-aminomethyl-3-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6559","Cn1nnc(N)c1CN","InChI=1S/C4H9N5/c1-9-3(2-5)4(6)7-8-9/h2,5-6H2,1H3","pKaH1",7.65,20,"C=0.01M","E3bg","Approximate","A11",,,"1,2,3-Triazole, 4-amino-5-aminomethyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6559","Cn1nnc(N)c1CN","InChI=1S/C4H9N5/c1-9-3(2-5)4(6)7-8-9/h2,5-6H2,1H3","pKaH2",1,20,"C=10-4M, in aq. HCl solutions","O6","Approximate","A11",,,"1,2,3-Triazole, 4-amino-5-aminomethyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6560","Nc1cnnn1Cc1ccccc1","InChI=1S/C9H10N4/c10-9-6-11-12-13(9)7-8-4-2-1-3-5-8/h1-6H,7,10H2","pKaH1",1.78,20,"C=6x10-5M, in aq. HCl solutions","O6","Approximate","A11",,,"1,2,3-Triazole, 4-amino-3-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6561","NC(=O)c1[nH]nnc1N","InChI=1S/C3H5N5O/c4-2-1(3(5)9)6-8-7-2/h(H2,5,9)(H3,4,6,7,8)","pKaH1",-0.23,20,"C=0.002M","O6","Uncertain","A23",,,"1,2,3-Triazole, 4-amino-5-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6561","NC(=O)c1[nH]nnc1N","InChI=1S/C3H5N5O/c4-2-1(3(5)9)6-8-7-2/h(H2,5,9)(H3,4,6,7,8)","pKa1",7.81,20,"C=0.002M","E3bg","Approximate","A23",,,"1,2,3-Triazole, 4-amino-5-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6562","Cn1nnc(N)c1C(N)=O","InChI=1S/C4H7N5O/c1-9-2(4(6)10)3(5)7-8-9/h5H2,1H3,(H2,6,10)","pKaH1",0.69,20,,"O6","Approximate","A23",,,"1,2,3-Triazole, 4-amino-5-carbamoyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6563","Cn1nc(N)c(C(N)=O)n1","InChI=1S/C4H7N5O/c1-9-7-2(4(6)10)3(5)8-9/h1H3,(H2,5,8)(H2,6,10)","pKaH1",0.1,20,,"O6","Approximate","A7",,,"1,2,3-Triazole, 4-amino-5-carbamoyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6564","Cn1nc(N)c(C(=O)O)n1","InChI=1S/C4H6N4O2/c1-8-6-2(4(9)10)3(5)7-8/h1H3,(H2,5,7)(H,9,10)","pKaH1",-0.28,20,,"O6","Uncertain","A7",,,"1,2,3-Triazole, 4-amino-5-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6564","Cn1nc(N)c(C(=O)O)n1","InChI=1S/C4H6N4O2/c1-8-6-2(4(9)10)3(5)7-8/h1H3,(H2,5,7)(H,9,10)","pKa1",3.81,20,,"O5","Approximate","A7",,,"1,2,3-Triazole, 4-amino-5-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6565","Cn1nc(N)c(C#N)n1","InChI=1S/C4H5N5/c1-9-7-3(2-5)4(6)8-9/h1H3,(H2,6,8)","pKaH1",-1.35,20,"C=7x10-5M, in aq. HCl solutions","O6","Uncertain","A11",,,"1,2,3-Triazole, 4-amino-5-cyano-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6566","CSC(=N)c1nnn(C)c1N","InChI=1S/C5H9N5S/c1-10-4(6)3(8-9-10)5(7)11-2/h7H,6H2,1-2H3","pKaH1",5.47,20,"C=0.005M","E3bg","Approximate","A9",,,"1,2,3-Triazole, 4-amino-5-C-imino-C-(methylthio)methyl-3-methyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp6567","Cn1nncc1N","InChI=1S/C3H6N4/c1-7-3(4)2-5-6-7/h2H,4H2,1H3","pKaH1",2.27,20,"C=10-4M, in HCl and chloroacetic acid buffers","O5","Approximate","A9",,,"1,2,3-Triazole, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6568","Cn1cc(Br)nn1","InChI=1S/C3H4BrN3/c1-7-2-3(4)5-6-7/h2H,1H3","pKaH1",-1.67,20,"C=10-4M, aq. H2SO4 solutions, Ho scale","O6","Uncertain","B18",,,"1,2,3-Triazole, 4-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6569","Cn1nncc1Br","InChI=1S/C3H4BrN3/c1-7-3(4)2-5-6-7/h2H,1H3","pKaH1",-0.47,20,"C=10-4M, Ho scale","O6","Uncertain","B18",,,"1,2,3-Triazole, 5-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6570","CN(C)C=Nc1nnn(C)c1C#N","InChI=1S/C7H10N6/c1-12(2)5-9-7-6(4-8)13(3)11-10-7/h5H,1-3H3","pKaH1",3.51,20,"C=0.01M","E3bg","Approximate","A11",,,"1,2,3-Triazole, 5-cyano-4-dimethylaminomethyleneamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6571","CN(C)C=Nc1nn(C)nc1C#N","InChI=1S/C7H10N6/c1-12(2)5-9-7-6(4-8)10-13(3)11-7/h5H,1-3H3","pKaH1",3.68,20,"C=0.01M","E3bg","Approximate","A11",,,"1,2,3-Triazole, 5-cyano-4-dimethylaminomethyleneamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6572","CN(C)C=Nc1c(C#N)nnn1C","InChI=1S/C7H10N6/c1-12(2)5-9-7-6(4-8)10-11-13(7)3/h5H,1-3H3","pKaH1",0.59,20,"C=4x10-5M, in aq. HCl solutions","O6","Approximate","A11",,,"1,2,3-Triazole, 5-cyano-4-dimethylaminomethyleneamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6573","CCOC(=O)C(C#N)=Cc1cc(NC=N)nnn1","InChI=1S/C10H10N6O2/c1-2-18-10(17)7(5-11)3-8-4-9(13-6-12)15-16-14-8/h3-4,6H,2H2,1H3,(H2,12,13,14,15)","pKaH1",2.28,20,"C=3x10-5M, in aq. HCl solutions, Ho scale","O6","Approximate","P15",,,"1,2,3-Triazole, 4-(2-cyano-2-ethoxycarbonyl)ethenyl-5-formamidino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6574","O=Cc1c[nH]nn1","InChI=1S/C3H3N3O/c7-2-3-1-4-6-5-3/h1-2H,(H,4,5,6)","pKaH1",-0.1,20,"C=10-4M, Ho scale","O6","Uncertain","B18",,,"1,2,3-Triazole, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6574","O=Cc1c[nH]nn1","InChI=1S/C3H3N3O/c7-2-3-1-4-6-5-3/h1-2H,(H,4,5,6)","pKa1",6.63,20,"C=10-4M, I=0.01","O5","Approximate","B18",,,"1,2,3-Triazole, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6575","Cn1cc(C=O)nn1","InChI=1S/C4H5N3O/c1-7-2-4(3-8)5-6-7/h2-3H,1H3","pKaH1",-0.59,20,"C=10-4M, Ho scale","O6","Uncertain","B18",,,"1,2,3-Triazole, 4-formyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6576","CNC(=N)Nc1nn(C)nc1C(=O)NC","InChI=1S/C7H13N7O/c1-9-6(15)4-5(11-7(8)10-2)13-14(3)12-4/h1-3H3,(H,9,15)(H3,8,10,11,13)","pKaH1",7.97,20,"C=3x10-5M, I=0.01","O5","Approximate","T3",,,"1,2,3-Triazole, 2-methyl-4-methylcarbamoyl-5-(3-methylguanidino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6577","c1nc[nH]n1","InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)","pKaH1",2.27,20,"C=0.01M","E3bg","Approximate","K41",,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6577","c1nc[nH]n1","InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)","pKa1",10.26,20,"C=0.01M","E3bg","Approximate","K41",,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp6577","c1nc[nH]n1","InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)","pKaH1",2.45,"not_stated","C=0.01M","E, g","Uncertain","H22",,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6577","c1nc[nH]n1","InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)","pKa1",10.04,"not_stated","C=0.01M","E, g","Uncertain","H22",,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp6577","c1nc[nH]n1","InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)","pKb1",11.02,,"C=0.01M",,,"B2",,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"B",, +"perrin_supp6578","Nc1nc[nH]n1","InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)","pKaH1",4.04,20,"C=0.01M","E3bg","Approximate","K41",,,"1,2,4-Triazole, 3-amino-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp6578","Nc1nc[nH]n1","InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)","pKa1",11.08,20,"C=0.01M","E3bg","Approximate","K41",,,"1,2,4-Triazole, 3-amino-","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp6578","Nc1nc[nH]n1","InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)","pKaH1",4.17,,"C=0.01M",,,"G2",,,"1,2,4-Triazole, 3-amino-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp6578","Nc1nc[nH]n1","InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)","pKa1",11.25,,"C=0.01M",,,"G2",,,"1,2,4-Triazole, 3-amino-","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp6578","Nc1nc[nH]n1","InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)","pKb1",9.5,,"C=0.01M",,,"B2",,,"1,2,4-Triazole, 3-amino-","['manual_inconsistent']",1,,"perrin_supp",,"B",, +"perrin_supp6579","Nn1cnnc1","InChI=1S/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2","pKb",10.77,,,,,"B2",,,"1,2,4-Triazole, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp6580","Nc1nc(-c2n[nH]c(N)n2)n[nH]1","InChI=1S/C4H6N8/c5-3-7-1(9-11-3)2-8-4(6)12-10-2/h(H3,5,7,9,11)(H3,6,8,10,12)","pKb",10.06,,,,,"B2",,,"1,2,4-Triazole, 5-amino-3-[3'-(5-amino-1,2,4-triazolyl)]-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"B",, +"perrin_supp6581","Nc1nc(CCc2n[nH]c(N)n2)n[nH]1","InChI=1S/C6H10N8/c7-5-9-3(11-13-5)1-2-4-10-6(8)14-12-4/h1-2H2,(H3,7,9,11,13)(H3,8,10,12,14)","pKb1",9.14,,,,,"B2",,,"1,2,4-Triazole, 5-amino-3-[3'-(5-amino-1,2,4-triazolyl)]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"B",, +"perrin_supp6581","Nc1nc(CCc2n[nH]c(N)n2)n[nH]1","InChI=1S/C6H10N8/c7-5-9-3(11-13-5)1-2-4-10-6(8)14-12-4/h1-2H2,(H3,7,9,11,13)(H3,8,10,12,14)","pKb2",10.3,,,,,"B2",,,"1,2,4-Triazole, 5-amino-3-[3'-(5-amino-1,2,4-triazolyl)]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"B",, +"perrin_supp6582","Nc1nc(Cc2n[nH]c(N)n2)n[nH]1","InChI=1S/C5H8N8/c6-4-8-2(10-12-4)1-3-9-5(7)13-11-3/h1H2,(H3,6,8,10,12)(H3,7,9,11,13)","pKb1",9.95,,,,,"B2",,,"1,2,4-Triazole, 5-amino-3-[3'-(5-amino-1,2,4-triazolyl)]methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"B",, +"perrin_supp6582","Nc1nc(Cc2n[nH]c(N)n2)n[nH]1","InChI=1S/C5H8N8/c6-4-8-2(10-12-4)1-3-9-5(7)13-11-3/h1H2,(H3,6,8,10,12)(H3,7,9,11,13)","pKb2",10.7,,,,,"B2",,,"1,2,4-Triazole, 5-amino-3-[3'-(5-amino-1,2,4-triazolyl)]methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"B",, +"perrin_supp6583","CCc1nnc(CC)n1N","InChI=1S/C6H12N4/c1-3-5-8-9-6(4-2)10(5)7/h3-4,7H2,1-2H3","pKb",9.87,,,,,"B2",,,"1,2,4-Triazole, 4-amino-3,5-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp6584","Cc1nnc(C)n1N","InChI=1S/C4H8N4/c1-3-6-7-4(2)8(3)5/h5H2,1-2H3","pKb",10.34,,,,,"B2",,,"1,2,4-Triazole, 4-amino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp6585","CCCc1nnc(CCC)n1N","InChI=1S/C8H16N4/c1-3-5-7-10-11-8(6-4-2)12(7)9/h3-6,9H2,1-2H3","pKb",9.7,,,,,"B2",,,"1,2,4-Triazole, 4-amino-3,5-dipropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp6586","Cc1nc(N)n[nH]1","InChI=1S/C3H6N4/c1-2-5-3(4)7-6-2/h1H3,(H3,4,5,6,7)","pKb",9.32,,,,,"B2",,,"1,2,4-Triazole, 3-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp6587","Cn1ncnc1N","InChI=1S/C3H6N4/c1-7-3(4)5-2-6-7/h2H,1H3,(H2,4,5,6)","pKaH1",4.29,20,"C=0.01M","E3bg","Approximate","B18",,,"1,2,4-Triazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6587","Cn1ncnc1N","InChI=1S/C3H6N4/c1-7-3(4)5-2-6-7/h2H,1H3,(H2,4,5,6)","pKb",9.8,,"C=0.01M",,,"B81",,,"1,2,4-Triazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp6588","Cn1cnnc1N","InChI=1S/C3H6N4/c1-7-2-5-6-3(7)4/h2H,1H3,(H2,4,6)","pKaH1",5.38,20,"C=0.002M, I=0.01","O5","Approximate","B18",,,"1,2,4-Triazole, 5-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6589","Nc1n[nH]c(-c2ccccc2)n1","InChI=1S/C8H8N4/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)","pKb",10.07,,,,,"B2",,,"1,2,4-Triazole, 3-amino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp6590","Nc1n[nH]c(N)n1","InChI=1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7)","pKaH1",4.43,20,"C=0.01M","E3bg","Approximate","K41",,,"1,2,4-Triazole, 3,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6590","Nc1n[nH]c(N)n1","InChI=1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7)","pKa1",12.12,20,"C=0.01M","E3bg","Approximate","K41",,,"1,2,4-Triazole, 3,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6591","CCc1nnc(CC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C9H16N6O4/c1-4-7-11-12-8(5-2)13(7)10-6-9(3,14(16)17)15(18)19/h10H,4-6H2,1-3H3","pKb",10.43,,"titration of hydrochloride",,,"B2",,,"1,2,4-Triazole, 3,5-diethyl-4-(2,2-dinitro)propylamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"B",, +"perrin_supp6591","CCc1nnc(CC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C9H16N6O4/c1-4-7-11-12-8(5-2)13(7)10-6-9(3,14(16)17)15(18)19/h10H,4-6H2,1-3H3","pKb",10.7,,"titration of hydrochloride",,,"B2",,,"1,2,4-Triazole, 3,5-diethyl-4-(2,2-dinitro)propylamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"B",, +"perrin_supp6592","Cc1nnc(C)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C7H12N6O4/c1-5-9-10-6(2)11(5)8-4-7(3,12(14)15)13(16)17/h8H,4H2,1-3H3","pKb",10.4,,,,,"B2",,,"1,2,4-Triazole, 3,5-dimethyl-4-(2,2-dinitro)propylamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"B",, +"perrin_supp6593","CC(CNn1cnnc1)([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H8N6O4/c1-5(10(12)13,11(14)15)2-8-9-3-6-7-4-9/h3-4,8H,2H2,1H3","pKb",10.78,,,,,"B2",,,"1,2,4-Triazole, 4-(2,2-dinitro)propylamino-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"B",, +"perrin_supp6594","CCCc1nnc(CCC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C11H20N6O4/c1-4-6-9-13-14-10(7-5-2)15(9)12-8-11(3,16(18)19)17(20)21/h12H,4-8H2,1-3H3","pKb",10.15,,,,,"B2",,,"1,2,4-Triazole, 4-(2,2-dinitro)propylamino-3,5-dipropyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"B",, +"perrin_supp6595","CCc1nc[nH]n1","InChI=1S/C4H7N3/c1-2-4-5-3-6-7-4/h3H,2H2,1H3,(H,5,6,7)","pKaH1",3.2,20,"C=0.01M","E3bg","Approximate","K41",,,"1,2,4-Triazole, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6595","CCc1nc[nH]n1","InChI=1S/C4H7N3/c1-2-4-5-3-6-7-4/h3H,2H2,1H3,(H,5,6,7)","pKa1",10.69,20,"C=0.01M","E3bg","Approximate","K41",,,"1,2,4-Triazole, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6596","Cn1cncn1","InChI=1S/C3H5N3/c1-6-3-4-2-5-6/h2-3H,1H3","pKb",10.8,,,,,"B2",,,"1,2,4-Triazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp6597","Cc1nc[nH]n1","InChI=1S/C3H5N3/c1-3-4-2-5-6-3/h2H,1H3,(H,4,5,6)","pKaH1",3.28,20,"C=0.01M","E3bg","Approximate","K41",,,"1,2,4-Triazole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6597","Cc1nc[nH]n1","InChI=1S/C3H5N3/c1-3-4-2-5-6-3/h2H,1H3,(H,4,5,6)","pKa1",10.73,20,"C=0.01M","E3bg","Approximate","K41",,,"1,2,4-Triazole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6597","Cc1nc[nH]n1","InChI=1S/C3H5N3/c1-3-4-2-5-6-3/h2H,1H3,(H,4,5,6)","pKb",10.32,,"C=0.01M",,,"B2",,,"1,2,4-Triazole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp6598","Cn1cnnc1","InChI=1S/C3H5N3/c1-6-2-4-5-3-6/h2-3H,1H3","pKb",10.6,,,,,"B2",,,"1,2,4-Triazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp6599","c1ccc(-c2nc[nH]n2)cc1","InChI=1S/C8H7N3/c1-2-4-7(5-3-1)8-9-6-10-11-8/h1-6H,(H,9,10,11)","pKaH1",2.05,20,"C=0.005M","E3bg","Approximate","K41",,,"1,2,4-Triazole, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6599","c1ccc(-c2nc[nH]n2)cc1","InChI=1S/C8H7N3/c1-2-4-7(5-3-1)8-9-6-10-11-8/h1-6H,(H,9,10,11)","pKa1",9.59,20,"C=0.005M","E3bg","Approximate","K41",,,"1,2,4-Triazole, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6600","Cn1nnnc1N1CCCCC1","InChI=1S/C7H13N5/c1-11-7(8-9-10-11)12-5-3-2-4-6-12/h2-6H2,1H3","pKaH1",0,20,"C=3x10-5M, Ho scale","O6","Approximate","B18",,,"tetrazole, 1-methyl-5-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6601","C1CC2CCC1CNC2","InChI=1S/C8H15N/c1-2-8-4-3-7(1)5-9-6-8/h7-9H,1-6H2","pKaH1",10.57,25,,"E3b","Uncertain","H13",,,"3-Azabicyclo[3.2.2]nonane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6602","CN1CC2CCC(CC2)C1","InChI=1S/C9H17N/c1-10-6-8-2-3-9(7-10)5-4-8/h8-9H,2-7H2,1H3","pKaH1",10.24,30,,"E3b","Uncertain","H13",,,"3-Azabicyclo[3.2.2]nonane, N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6603","Nc1cccc(-c2cc(=O)c3ccccc3o2)c1","InChI=1S/C15H11NO2/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9H,16H2","pKaH1",3.56,25,"Extrapolation from results in aq. in 20% EtOH","O5","Uncertain","T25a",,,"flavone, 3'-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6603","Nc1cccc(-c2cc(=O)c3ccccc3o2)c1","InChI=1S/C15H11NO2/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9H,16H2","pKaH2",-1.7,25,"pK2 in 20% EtOh","O5","Uncertain","T25a",,,"flavone, 3'-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp6604","Nc1ccc(-c2cc(=O)c3ccccc3o2)cc1","InChI=1S/C15H11NO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H,16H2","pKaH1",2.66,25,"Extrapolation from results in aq. in 20% EtOH","O5","Uncertain","T25a",,,"flavone, 4'-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6604","Nc1ccc(-c2cc(=O)c3ccccc3o2)cc1","InChI=1S/C15H11NO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H,16H2","pKaH2",-1.37,25,"pK2 in 20% EtOh","O5","Uncertain","T25a",,,"flavone, 4'-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp6605","c1ccc2[nH]ccc2c1","InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H","pKaH1",-3.5,25,"HI scale, in aq. H2SO4 solutions","O6","Uncertain","H37",,,"Indole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6605","c1ccc2[nH]ccc2c1","InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H","pKaH1",-3.62,25,"In aq. HClO4 solutions","O6","Uncertain","H37",,,"Indole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp6605","c1ccc2[nH]ccc2c1","InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H","pKaH1",-2.47,20,"Ho scale, corrected for effect","O6","Uncertain","G28",,,"Indole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6605","c1ccc2[nH]ccc2c1","InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H","pKaH1",-2.46,20,"Ho scale, using linear free energy relation","Theor.","Uncertain","B109",,,"Indole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6606","NCCc1c[nH]c2ccccc12","InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2","pKaH1",-6.31,"not_stated","HI scale, in aq. H2SO4 solutions, protonation on indole ring","O6","Uncertain","A47",,,"indole, 3-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6608","CC(C)(C)c1c[nH]c2ccccc12","InChI=1S/C12H15N/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11/h4-8,13H,1-3H3","pKaH1",-3.84,25,"In aq. H2SO4 solutions","O6","Uncertain","H37",,,"indole, 3-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6609","O=C(O)Cc1c[nH]c2ccccc12","InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)","pKaH1",-6.13,"not_stated","Hi scale, in aq. H2SO4 solutions, protonation on indole ring","O6","Uncertain","A47",,,"indole, 3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6610","CCc1cn(CC)c2ccccc12","InChI=1S/C12H15N/c1-3-10-9-13(4-2)12-8-6-5-7-11(10)12/h5-9H,3-4H2,1-2H3","pKaH1",-2.2,25,"HI scale, in aq. H2SO4 solutions","O6","Uncertain","H37",,,"indole, 1,3-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6610","CCc1cn(CC)c2ccccc12","InChI=1S/C12H15N/c1-3-10-9-13(4-2)12-8-6-5-7-11(10)12/h5-9H,3-4H2,1-2H3","pKaH1",-3.43,,"Ho scale, using linear free energy relation","Theor.","Uncertain","B109",,,"indole, 1,3-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6611","Cc1cc2ccccc2n1C","InChI=1S/C10H11N/c1-8-7-9-5-3-4-6-10(9)11(8)2/h3-7H,1-2H3","pKaH1",0.3,25,"In aq. H2SO4, HCl, and HClO4 solutions","O6","Uncertain","H37",,,"indole, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4 and HCl and HClO4" +"perrin_supp6612","Cc1cn(C)c2ccccc12","InChI=1S/C10H11N/c1-8-7-11(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3","pKaH1",-3.3,25,"HI scale, in aq. H2SO4 solutions","O6","Uncertain","H37",,,"indole, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6612","Cc1cn(C)c2ccccc12","InChI=1S/C10H11N/c1-8-7-11(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3","pKaH1",-3.37,25,"In aq. HClO4 solutions","O6","Uncertain","H37",,,"indole, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp6612","Cc1cn(C)c2ccccc12","InChI=1S/C10H11N/c1-8-7-11(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3","pKaH1",-3.77,,"Ho scale, using linear free energy relation","Theor.","Uncertain","B109",,,"indole, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6613","Cc1[nH]c2ccccc2c1C","InChI=1S/C10H11N/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6,11H,1-2H3","pKaH1",-1.49,25,"In aq. H2SO4 solutions","O6","Uncertain","H37",,,"indole, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6613","Cc1[nH]c2ccccc2c1C","InChI=1S/C10H11N/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6,11H,1-2H3","pKaH1",-1.44,25,"In aq. HClO4 solutions","O6","Uncertain","H37",,,"indole, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp6613","Cc1[nH]c2ccccc2c1C","InChI=1S/C10H11N/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6,11H,1-2H3","pKaH1",-1.34,20,"Ho scale, corrected for effect of medium on spectra","O6","Uncertain","G28",,,"indole, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6614","Cc1ccc2[nH]c(C)cc2c1","InChI=1S/C10H11N/c1-7-3-4-10-9(5-7)6-8(2)11-10/h3-6,11H,1-2H3","pKaH1",0.26,25,"In aq. HCl and HClO4 solutions","O6","Uncertain","H37",,,"indole, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl and HClO4" +"perrin_supp6615","Cc1cc2cc([N+](=O)[O-])ccc2n1C","InChI=1S/C10H10N2O2/c1-7-5-8-6-9(12(13)14)3-4-10(8)11(7)2/h3-6H,1-2H3","pKaH1",-2.94,25,"In aq. H2SO4 solutions","O6","Uncertain","H37",,,"indole, 1,2-dimethyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6616","CCCc1c(C)[nH]c2ccc(C)cc12","InChI=1S/C13H17N/c1-4-5-11-10(3)14-13-7-6-9(2)8-12(11)13/h6-8,14H,4-5H2,1-3H3","pKaH1",-1.03,25,"In aq. H2SO4 solutions","O6","Uncertain","H37",,,"indole, 2,5-dimethyl-3-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6617","CCn1ccc2ccccc21","InChI=1S/C10H11N/c1-2-11-8-7-9-5-3-4-6-10(9)11/h3-8H,2H2,1H3","pKaH1",-2.3,25,"In aq. H2SO4 solutions","O6","Uncertain","H37",,,"indole, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6618","CCc1cc2ccccc2[nH]1","InChI=1S/C10H11N/c1-2-9-7-8-5-3-4-6-10(8)11-9/h3-7,11H,2H2,1H3","pKaH1",-0.41,25,"In aq. H2SO4 solutions","O6","Uncertain","H37",,,"indole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6618a","CCc1c[nH]c2ccccc12","InChI=1S/C10H11N/c1-2-8-7-11-10-6-4-3-5-9(8)10/h3-7,11H,2H2,1H3","pKaH1",-4.25,25,"In aq. H2SO4 solutions -","O6","Uncertain","H37",,,"indole, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6619","Cn1ccc2ccccc21","InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3","pKaH1",-2.32,25,"In aq. H2SO4 solutions","O6","Uncertain","H37",,,"indole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6619","Cn1ccc2ccccc21","InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3","pKaH1",-2.3,25,"In aq. HClO4 solutions","O6","Uncertain","H37",,,"indole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp6620","Cc1cc2ccccc2[nH]1","InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3","pKaH1",-0.28,25,"In aq. HCl and HClO4 solutions","O6","Uncertain","H37",,,"indole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl and HClO4" +"perrin_supp6621","Cc1c[nH]c2ccccc12","InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3","pKaH1",-4.55,25,"In aq. H2SO4 solutions","O6","Uncertain","H37",,,"indole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6622","Cc1ccc2[nH]ccc2c1","InChI=1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3","pKaH1",-3.3,25,"HI scale, in aq. H2SO4 solutions","O6","Uncertain","H37",,,"indole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6622","Cc1ccc2[nH]ccc2c1","InChI=1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3","pKaH1",-2.03,,"Ho scale, using linear free energy relation","Theor.","Uncertain","B109",,,"indole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6623","Cc1cc2cc([N+](=O)[O-])ccc2[nH]1","InChI=1S/C9H8N2O2/c1-6-4-7-5-8(11(12)13)2-3-9(7)10-6/h2-5,10H,1H3","pKaH1",-3.58,25,"In aq. H2SO4 solutions","O6","Uncertain","H37",,,"indole, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6623","Cc1cc2cc([N+](=O)[O-])ccc2[nH]1","InChI=1S/C9H8N2O2/c1-6-4-7-5-8(11(12)13)2-3-9(7)10-6/h2-5,10H,1H3","pKaH1",-3.7,25,"In aq. HClO4 solutions","O6","Uncertain","H37",,,"indole, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp6624","CCCc1c(C)[nH]c2ccccc12","InChI=1S/C12H15N/c1-3-6-10-9(2)13-12-8-5-4-7-11(10)12/h4-5,7-8,13H,3,6H2,1-2H3","pKaH1",-1.4,25,"In aq. H2SO4 solutions","O6","Uncertain","H37",,,"indole, 2-methyl-3-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6625","O=[N+]([O-])c1ccc2[nH]ccc2c1","InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H","pKaH1",-7.4,25,"HI scale, in aq. H2SO4 solutions","O6","Uncertain","H37",,,"indole, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6625","O=[N+]([O-])c1ccc2[nH]ccc2c1","InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H","pKaH1",-4.49,20,"Ho scale, corrected for effect of medium on spectra","O6","Uncertain","G28",,,"indole, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6625","O=[N+]([O-])c1ccc2[nH]ccc2c1","InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H","pKaH1",-4.61,20,"Ho scale, using linear free energy relation","Theor.","Uncertain","B109",,,"indole, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6626","O=[N+]([O-])c1ccc2cc[nH]c2c1","InChI=1S/C8H6N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-5,9H","pKaH1",-6.9,25,"HI scale, in aq. H2SO4 solutions","O6","Uncertain","H37",,,"indole, 6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6626","O=[N+]([O-])c1ccc2cc[nH]c2c1","InChI=1S/C8H6N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-5,9H","pKaH1",-4.05,,"Ho scale, using linear free energy relation","Theor.","Uncertain","B109",,,"indole, 6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6627","CCCc1c[nH]c2ccccc12","InChI=1S/C11H13N/c1-2-5-9-8-12-11-7-4-3-6-10(9)11/h3-4,6-8,12H,2,5H2,1H3","pKaH1",-4.34,25,"In aq. H2SO4 solutions","O6","Uncertain","H37",,,"indole, 3-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6628","Cc1c(C)n(C)c2ccccc12","InChI=1S/C11H13N/c1-8-9(2)12(3)11-7-5-4-6-10(8)11/h4-7H,1-3H3","pKaH1",-0.66,25,"In aq. H2SO4 solutions","O6","Uncertain","H37",,,"indole, 1,2,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6629","O=C(O)Cc1c[nH]c2ccccc12","InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)","pKaH1",-6.13,25,"In aq. H2SO4 solutions","O6","Uncertain","H37",,,"Indole-3-acetic-acid","['OPSIN_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6629","O=C(O)Cc1c[nH]c2ccccc12","InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)","pKaH1",-5.76,20,"Ho scale, scale, corrected for effect of medium on spectra","O6","Uncertain","G28",,,"Indole-3-acetic-acid","['OPSIN_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6630","Cn1cc(CC(=O)O)c2ccccc21","InChI=1S/C11H11NO2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3,(H,13,14)","pKaH1",-4.6,25,"HI scale in aq. H2SO4 solutions","O6","Uncertain","H37",,,"indole-3-acetic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6630","Cn1cc(CC(=O)O)c2ccccc21","InChI=1S/C11H11NO2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3,(H,13,14)","pKaH1",-4.27,,"Ho scale, using linear free energy relation","Theor.","Uncertain","B109",,,"indole-3-acetic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6631","c1ccn2cccc2c1","InChI=1S/C8H7N/c1-2-6-9-7-3-5-8(9)4-1/h1-7H","pKaH1",3.94,20,"C=8x10-5M; I=0.01","O5","Approximate","A41",,,"Indolizine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6632","CC(C)(C)c1cc2ccccn2c1","InChI=1S/C12H15N/c1-12(2,3)10-8-11-6-4-5-7-13(11)9-10/h4-9H,1-3H3","pKaH1",5.6,20,"C=6x10-5M; I=0.01","O5","Approximate","A41",,,"indolizine, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6633","Cc1cn2ccccc2c1C","InChI=1S/C10H11N/c1-8-7-11-6-4-3-5-10(11)9(8)2/h3-7H,1-2H3","pKaH1",7.32,20,"C=5x10-5M; I=0.01","O5","Approximate","A41",,,"indolizine, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6634","Cc1cc2ccccn2c1C","InChI=1S/C10H11N/c1-8-7-10-5-3-4-6-11(10)9(8)2/h3-7H,1-2H3","pKaH1",5.43,20,"C=3x10-5M; I=0.01","O5","Approximate","A41",,,"indolizine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6635","Cc1cc2cccc(C)n2c1","InChI=1S/C10H11N/c1-8-6-10-5-3-4-9(2)11(10)7-8/h3-7H,1-2H3","pKaH1",6.83,20,"C=5x10-5M; I=0.01","O5","Approximate","A41",,,"indolizine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6636","Cc1cc2ccccn2c1","InChI=1S/C9H9N/c1-8-6-9-4-2-3-5-10(9)7-8/h2-7H,1H3","pKaH1",5.87,20,"C=4x10-5M; I=0.01","O5","Approximate","A41",,,"indolizine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6637","Cc1cccc2ccc(C)n12","InChI=1S/C10H11N/c1-8-4-3-5-10-7-6-9(2)11(8)10/h3-7H,1-2H3","pKaH1",6.44,20,"C=6x10-5M ; I=0.01","O5","Approximate","A41",,,"indolizine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6638","Cc1ccn2c(C)ccc2c1","InChI=1S/C10H11N/c1-8-5-6-11-9(2)3-4-10(11)7-8/h3-7H,1-2H3","pKaH1",5.34,20,"C=3x10-5M; I=0.01","O5","Approximate","A41",,,"indolizine, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6639","Cc1ccc2ccccn12","InChI=1S/C9H9N/c1-8-5-6-9-4-2-3-7-10(8)9/h2-7H,1H3","pKaH1",3.85,20,"C=3x10-5M ; I=0.01","O5","Approximate","A41",,,"indolizine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6640","Cc1cccc2cccn12","InChI=1S/C9H9N/c1-8-4-2-5-9-6-3-7-10(8)9/h2-7H,1H3","pKaH1",5.04,20,"C=5x10-5M; I=0.01","O5","Approximate","A41",,,"indolizine, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6641","Cc1ccc2cccn2c1","InChI=1S/C9H9N/c1-8-4-5-9-3-2-6-10(9)7-8/h2-7H,1H3","pKaH1",4.81,20,"C=8x10-5M ; I=0.01","O5","Approximate","A41",,,"indolizine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6642","Cc1ccn2cccc2c1","InChI=1S/C9H9N/c1-8-4-6-10-5-2-3-9(10)7-8/h2-7H,1H3","pKaH1",5.41,20,"C=8x10-5M ; I=0.01","O5","Approximate","A41",,,"indolizine, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6643","Cc1c(C)c2ccccn2c1C","InChI=1S/C11H13N/c1-8-9(2)11-6-4-5-7-12(11)10(8)3/h4-7H,1-3H3","pKaH1",6.67,20,"C=7x10-5M ; I=0.01","O5","Approximate","A41",,,"indolizine, 1,2,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6644","CCC1=C(C)OC(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21","InChI=1S/C22H26O5/c1-7-15-13(2)27-22(14-8-9-18(23-3)19(10-14)24-4)17-12-21(26-6)20(25-5)11-16(15)17/h8-12,22H,7H2,1-6H3","pKaH1",4.9,25,"C=2x10-4M, in 50% ethanol","POLAROG.","Uncertain","V14",,,"1-(3,4-dimoxyphenyl)-4-ethyl-6,7-dimethoxy-3-methyl-isobenzpyrylium ion","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"50% ethanol" +"perrin_supp6646","c1ccc2cnccc2c1","InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H","pKaH1",5.4,25,"C=0.005 to 0.025M","O1, R4","Approximate","F5",,,"Isoquinoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6647b","C1NCC[C@@H]2CCCC[C@@H]12","InChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2/t8-,9-/m0/s1","pKaH1",11.32,20,"C=0.1M","E3bg","Approximate","A42",,,"isoquinoline, decahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6647a","C1NCC[C@@H]2CCCC[C@H]12","InChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2/t8-,9+/m0/s1","pKaH1",11.35,20,"C=0.1M","E3bg","Approximate","A42",,,"isoquinoline, decahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6648","CS(=O)c1nccc2ccccc12","InChI=1S/C10H9NOS/c1-13(12)10-9-5-3-2-4-8(9)6-7-11-10/h2-7H,1H3","pKaH1",0.9,20,"C=3x10-5M, in aq. HCl solutions, Ho scale","O6","Approximate","B23",,,"isoquinoline, 1-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6649","CS(=O)(=O)c1nccc2ccccc12","InChI=1S/C10H9NO2S/c1-14(12,13)10-9-5-3-2-4-8(9)6-7-11-10/h2-7H,1H3","pKaH1",-0.83,20,"C=3x10-5M, Ho scale","O6","Uncertain","B22",,,"isoquinoline, 1-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6649a","Cn1cccc2cccc1-2","InChI=1S/C9H9N/c1-10-7-3-5-8-4-2-6-9(8)10/h2-7H,1H3","pKaH1",8.7,"not_stated",,"O","Uncertain","R6a",,,"1H-1-Pyrindine, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6649b","C1=Cc2ncccc2C1","InChI=1S/C8H7N/c1-3-7-4-2-6-9-8(7)5-1/h1-2,4-6H,3H2","pKaH1",5.7,"not_stated",,"E","Uncertain","R6a",,,"5H-1-Pyrindine","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6650","CC(=O)c1ccc(O)c2ncccc12","InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3","pKaH1",4.56,25,,"E",,"L10",,,"quinoline, 5-acetyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6650","CC(=O)c1ccc(O)c2ncccc12","InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3","pKa1",8.2,25,,"E",,"L10",,,"quinoline, 5-acetyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6650","CC(=O)c1ccc(O)c2ncccc12","InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3","pKaH1",4.21,25,,"O",,"L10",,,"quinoline, 5-acetyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6651","COc1cc(NCCCC(C)N)c2ncccc2c1","InChI=1S/C15H21N3O/c1-11(16)5-3-7-17-14-10-13(19-2)9-12-6-4-8-18-15(12)14/h4,6,8-11,17H,3,5,7,16H2,1-2H3","pKb1",3.7,,,"E",,"E25",,,"quinoline, 8-[(4-amino-4-methylbutyl)amino]-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp6651","COc1cc(NCCCC(C)N)c2ncccc2c1","InChI=1S/C15H21N3O/c1-11(16)5-3-7-17-14-10-13(19-2)9-12-6-4-8-18-15(12)14/h4,6,8-11,17H,3,5,7,16H2,1-2H3","pKb2",10.7,,,"E",,"E25",,,"quinoline, 8-[(4-amino-4-methylbutyl)amino]-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp6652","Oc1ccc(Br)c2cccnc12","InChI=1S/C9H6BrNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pKaH1",3.67,25,"I=0.004 to 0.10","O5","Approximate","C7",,,"quinoline, 5-bromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6652","Oc1ccc(Br)c2cccnc12","InChI=1S/C9H6BrNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pKa1",9.02,25,"I=0.004 to 0.10","O5","Approximate","C7",,,"quinoline, 5-bromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6653","Cc1ccc2c(S(=O)(=O)O)cc(Br)c(O)c2n1","InChI=1S/C10H8BrNO4S/c1-5-2-3-6-8(17(14,15)16)4-7(11)10(13)9(6)12-5/h2-4,13H,1H3,(H,14,15,16)","pKa1",3.32,25,,"E3bg","Approximate","F14",,,"quinoline, 7-bromo-8-hydroxy-2-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6653","Cc1ccc2c(S(=O)(=O)O)cc(Br)c(O)c2n1","InChI=1S/C10H8BrNO4S/c1-5-2-3-6-8(17(14,15)16)4-7(11)10(13)9(6)12-5/h2-4,13H,1H3,(H,14,15,16)","pKa2",7.96,25,,"E3bg","Approximate","F14",,,"quinoline, 7-bromo-8-hydroxy-2-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6654","Sc1ccc(Br)c2cccnc12","InChI=1S/C9H6BrNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pKaH1",1.43,,,,,"B10",,,"quinoline, 5-bromo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6654","Sc1ccc(Br)c2cccnc12","InChI=1S/C9H6BrNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pKa1",7.3,,,,,"B10",,,"quinoline, 5-bromo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6655","Sc1cc(Br)cc2cccnc12","InChI=1S/C9H6BrNS/c10-7-4-6-2-1-3-11-9(6)8(12)5-7/h1-5,12H","pKaH1",2.22,,,"O",,"B8",,,"quinoline, 6-bromo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6655","Sc1cc(Br)cc2cccnc12","InChI=1S/C9H6BrNS/c10-7-4-6-2-1-3-11-9(6)8(12)5-7/h1-5,12H","pKa1",5.73,,,"O",,"B8",,,"quinoline, 6-bromo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6656","CSc1cccc2cc(Br)cnc12","InChI=1S/C10H8BrNS/c1-13-9-4-2-3-7-5-8(11)6-12-10(7)9/h2-6H,1H3","pKaH1",2.44,,,,,"B10",,,"quinoline, 3-bromo-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6657","CSc1ccc(Br)c2cccnc12","InChI=1S/C10H8BrNS/c1-13-9-5-4-8(11)7-3-2-6-12-10(7)9/h2-6H,1H3","pKaH1",2.25,,,,,"B10",,,"quinoline, 5-bromo-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6658","Oc1ccc(Cl)c2cccnc12","InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pKaH1",3.56,25,"I=0.004 to 0.500","O5","Approximate","C7",,,"quinoline, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6658","Oc1ccc(Cl)c2cccnc12","InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pKa1",9.34,25,"I=0.004 to 0.500","O5","Approximate","C7",,,"quinoline, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6659","Sc1ccc(Cl)c2cccnc12","InChI=1S/C9H6ClNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pKaH1",1.47,,,"O",,"B9",,,"quinoline, 5-chloro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6659","Sc1ccc(Cl)c2cccnc12","InChI=1S/C9H6ClNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pKa1",7.34,,,"O",,"B9",,,"quinoline, 5-chloro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6660","Sc1cc(Cl)cc2cccnc12","InChI=1S/C9H6ClNS/c10-7-4-6-2-1-3-11-9(6)8(12)5-7/h1-5,12H","pKaH1",2.23,,,,,"B5",,,"quinoline, 6-chloro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6660","Sc1cc(Cl)cc2cccnc12","InChI=1S/C9H6ClNS/c10-7-4-6-2-1-3-11-9(6)8(12)5-7/h1-5,12H","pKa1",5.87,,,,,"B5",,,"quinoline, 6-chloro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6662b","N1CCC[C@@H]2CCCC[C@@H]12","InChI=1S/C9H17N/c1-2-6-9-8(4-1)5-3-7-10-9/h8-10H,1-7H2/t8-,9+/m0/s1","pKaH1",11.29,20,"C=0.1M","E3bg","Approximate","A42",,,"quinoline, decahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6662a","N1CCC[C@@H]2CCCC[C@H]12","InChI=1S/C9H17N/c1-2-6-9-8(4-1)5-3-7-10-9/h8-10H,1-7H2/t8-,9-/m0/s1","pKaH1",11.29,20,"C=0.1M","E3bg","Approximate","A42",,,"quinoline, decahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6663","C[C@H]1C[C@H](Cl)C2CCCCC2N1 ","InChI=1S/C10H18ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h7-10,12H,2-6H2,1H3","pKaH(ax-ax)",9.67,25,"C=0.1M, as hydrochloride","E3bg","Approximate","L26",,,"quinoline, trans-decahydro-4-chloro-2-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6663","C[C@H]1C[C@H](Cl)C2CCCCC2N1 ","InChI=1S/C10H18ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h7-10,12H,2-6H2,1H3","pKaH(eqCl-axMe)",9.19,25,"C=0.1M, as hydrochloride","E3bg","Approximate","L26",,,"quinoline, trans-decahydro-4-chloro-2-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6663","C[C@H]1C[C@H](Cl)C2CCCCC2N1 ","InChI=1S/C10H18ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h7-10,12H,2-6H2,1H3","pKaH(axCl-eqMe)",9.58,25,"C=0.1M, as hydrochloride","E3bg","Approximate","L26",,,"quinoline, trans-decahydro-4-chloro-2-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6663","C[C@H]1C[C@H](Cl)C2CCCCC2N1 ","InChI=1S/C10H18ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h7-10,12H,2-6H2,1H3","pKaH(eq-eq)",9.08,25,"C=0.1M, as hydrochloride","E3bg","Approximate","L26",,,"quinoline, trans-decahydro-4-chloro-2-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6664","C[C@H]1C[C@H](O)C2CCCCC2N1 ","InChI=1S/C10H19NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-12H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1","pKaH(ax-ax)",10.34,25,"C=0.01M, as hydrochloride","E3bg","Approximate","L26",,,"quinoline, trans-decahydro-4-hydroxy-2-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6664","C[C@H]1C[C@H](O)C2CCCCC2N1 ","InChI=1S/C10H19NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-12H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1","pKaH(eqOH-axMe)",9.88,25,"C=0.01M, as hydrochloride","E3bg","Approximate","L26",,,"quinoline, trans-decahydro-4-hydroxy-2-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6664","C[C@H]1C[C@H](O)C2CCCCC2N1 ","InChI=1S/C10H19NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-12H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1","pKaH(axOH-eqMe)",10.07,25,"C=0.01M, as hydrochloride","E3bg","Approximate","L26",,,"quinoline, trans-decahydro-4-hydroxy-2-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6664","C[C@H]1C[C@H](O)C2CCCCC2N1 ","InChI=1S/C10H19NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-12H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1","pKaH(eq-eq)",9.64,25,"C=0.01M, as hydrochloride","E3bg","Approximate","L26",,,"quinoline, trans-decahydro-4-hydroxy-2-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6665","COC(=O)[C@H]1C[C@H](C)NC2CCCCC12 ","InChI=1S/C12H21NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h8-11,13H,3-7H2,1-2H3/t8-,9?,10-,11?/m0/s1","pKaH(ax-ax)",9.9,25,"C=0.01M, as hydrochloride","E3bg","Approximate","L26",,,"quinoline, trans-decahydro-4-methoxycarbonyl-2-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6665","COC(=O)[C@H]1C[C@H](C)NC2CCCCC12 ","InChI=1S/C12H21NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h8-11,13H,3-7H2,1-2H3/t8-,9?,10-,11?/m0/s1","pKaH(eqOH-axMe)",9.36,25,"C=0.01M, as hydrochloride","E3bg","Approximate","L26",,,"quinoline, trans-decahydro-4-methoxycarbonyl-2-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6665","COC(=O)[C@H]1C[C@H](C)NC2CCCCC12 ","InChI=1S/C12H21NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h8-11,13H,3-7H2,1-2H3/t8-,9?,10-,11?/m0/s1","pKaH(axOH-eqMe)",9.68,25,"C=0.01M, as hydrochloride","E3bg","Approximate","L26",,,"quinoline, trans-decahydro-4-methoxycarbonyl-2-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6665","COC(=O)[C@H]1C[C@H](C)NC2CCCCC12 ","InChI=1S/C12H21NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h8-11,13H,3-7H2,1-2H3/t8-,9?,10-,11?/m0/s1","pKaH(eq-eq)",9.22,25,"C=0.01M, as hydrochloride","E3bg","Approximate","L26",,,"quinoline, trans-decahydro-4-methoxycarbonyl-2-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6666","CC1CCC2CCCCC2N1","InChI=1S/C10H19N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h8-11H,2-7H2,1H3","pKaH(ax)",10.91,25,"C=0.01M, as hydrochloride","E3bg","Approximate","L26",,,"quinoline, trans-decahydro-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6666","CC1CCC2CCCCC2N1","InChI=1S/C10H19N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h8-11H,2-7H2,1H3","pKaH(eq)",10.73,25,"C=0.01M, as hydrochloride","E3bg","Approximate","L26",,,"quinoline, trans-decahydro-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6667","C[C@H]1C[C@H]([N+](=O)[O-])C2CCCCC2N1 ","InChI=1S/C10H18N2O2/c1-7-6-10(12(13)14)8-4-2-3-5-9(8)11-7/h7-11H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1","pKaH(ax-ax)",9.36,25,"C=0.01M, as hydrochloride","E3bg","Approximate","L26",,,"quinoline, trans-decahydro-2-methyl-4-nitrato-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6667","C[C@H]1C[C@H]([N+](=O)[O-])C2CCCCC2N1 ","InChI=1S/C10H18N2O2/c1-7-6-10(12(13)14)8-4-2-3-5-9(8)11-7/h7-11H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1","pKaH(eqNO3-axMe)",8.88,25,"C=0.01M, as hydrochloride","E3bg","Approximate","L26",,,"quinoline, trans-decahydro-2-methyl-4-nitrato-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6667","C[C@H]1C[C@H]([N+](=O)[O-])C2CCCCC2N1 ","InChI=1S/C10H18N2O2/c1-7-6-10(12(13)14)8-4-2-3-5-9(8)11-7/h7-11H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1","pKaH(axNO3-eqMe)",9.24,25,"C=0.01M, as hydrochloride","E3bg","Approximate","L26",,,"quinoline, trans-decahydro-2-methyl-4-nitrato-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6667","C[C@H]1C[C@H]([N+](=O)[O-])C2CCCCC2N1 ","InChI=1S/C10H18N2O2/c1-7-6-10(12(13)14)8-4-2-3-5-9(8)11-7/h7-11H,2-6H2,1H3/t7-,8?,9?,10-/m0/s1","pKaH(eq-eq)",8.75,25,"C=0.01M, as hydrochloride","E3bg","Approximate","L26",,,"quinoline, trans-decahydro-2-methyl-4-nitrato-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6668","Oc1c(Br)cc(Br)c2cccnc12","InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H","pKaH1",5.84,,,"O",,"A32",,,"quinoline, 5,7-dibromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6668","Oc1c(Br)cc(Br)c2cccnc12","InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H","pKa1",9.56,,,"O",,"A32",,,"quinoline, 5,7-dibromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6669","CN(C)c1ccc2ccccc2n1","InChI=1S/C11H12N2/c1-13(2)11-8-7-9-5-3-4-6-10(9)12-11/h3-8H,1-2H3","pKaH1",7.58,20,"C=3x10-5M. I=0.01","O5","Approximate","B20",,,"quinoline, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6669","CN(C)c1ccc2ccccc2n1","InChI=1S/C11H12N2/c1-13(2)11-8-7-9-5-3-4-6-10(9)12-11/h3-8H,1-2H3","pKaH2",-7.1,20,"C=4x10-5M. in aq. H2SO4 solutions","O6","Uncertain","B20",,,"quinoline, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6670","CN(C)c1ccnc2ccccc12","InChI=1S/C11H12N2/c1-13(2)11-7-8-12-10-6-4-3-5-9(10)11/h3-8H,1-2H3","pKaH1",8.39,25,"extrapolation from results in ethanol-water mixtures","E3bg","Approximate","C34",,,"quinoline, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6670","CN(C)c1ccnc2ccccc12","InChI=1S/C11H12N2/c1-13(2)11-7-8-12-10-6-4-3-5-9(10)11/h3-8H,1-2H3","pKaH1",8.36,25,"extrapolation from results in ethanol-water mixtures","O5","Approximate","C34",,,"quinoline, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6671","CSc1cccc2c(C)cc(C)nc12","InChI=1S/C12H13NS/c1-8-7-9(2)13-12-10(8)5-4-6-11(12)14-3/h4-7H,1-3H3","pKaH1",4.88,25,"I=0.1, ""mixed"" constant","O5","Uncertain","K17",,,"quinoline, 2,4-dimethyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6672","CSc1cc(C)cc2c(C)ccnc12","InChI=1S/C12H13NS/c1-8-6-10-9(2)4-5-13-12(10)11(7-8)14-3/h4-7H,1-3H3","pKaH1",4.54,25,"I=0.1, ""mixed"" constant","O5","Uncertain","K17",,,"quinoline, 4,6-dimethyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6673","Fc1ccc(S)c2ncccc12","InChI=1S/C9H6FNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pKaH1",1.97,,"I=0.01","E,O",,"B6",,,"quinoline, 5-fluoro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6673","Fc1ccc(S)c2ncccc12","InChI=1S/C9H6FNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pKa1",7.44,,"I=0.01","E,O",,"B6",,,"quinoline, 5-fluoro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6675","NNc1ccc2ccccc2n1","InChI=1S/C9H9N3/c10-12-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,10H2,(H,11,12)","pKaH1",7.82,20,,"O5","Uncertain","A15",,,"quinoline, 2-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6675","NNc1ccc2ccccc2n1","InChI=1S/C9H9N3/c10-12-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,10H2,(H,11,12)","pKaH2",2,20,,"O6","Uncertain","A15",,,"quinoline, 2-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6676","NNc1cnc2ccccc2c1","InChI=1S/C9H9N3/c10-12-8-5-7-3-1-2-4-9(7)11-6-8/h1-6,12H,10H2","pKaH1",4.85,20,,"O5","Approximate","A15",,,"quinoline, 3-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6676","NNc1cnc2ccccc2c1","InChI=1S/C9H9N3/c10-12-8-5-7-3-1-2-4-9(7)11-6-8/h1-6,12H,10H2","pKaH2",2.47,20,,"O5","Approximate","A15",,,"quinoline, 3-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6677","NNc1ccnc2ccccc12","InChI=1S/C9H9N3/c10-12-9-5-6-11-8-4-2-1-3-7(8)9/h1-6H,10H2,(H,11,12)","pKaH1",8.85,20,,"O5","Approximate","A15",,,"quinoline, 4-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6677","NNc1ccnc2ccccc12","InChI=1S/C9H9N3/c10-12-9-5-6-11-8-4-2-1-3-7(8)9/h1-6H,10H2,(H,11,12)","pKaH2",0.8,20,,"O6","Uncertain","A15",,,"quinoline, 4-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6678","NNc1cccc2ncccc12","InChI=1S/C9H9N3/c10-12-9-5-1-4-8-7(9)3-2-6-11-8/h1-6,12H,10H2","pKaH1",5.36,20,,"O5","Uncertain","A15",,,"quinoline, 5-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6678","NNc1cccc2ncccc12","InChI=1S/C9H9N3/c10-12-9-5-1-4-8-7(9)3-2-6-11-8/h1-6,12H,10H2","pKaH2",3.5,20,,"O5","Uncertain","A15",,,"quinoline, 5-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6679","NNc1ccc2ncccc2c1","InChI=1S/C9H9N3/c10-12-8-3-4-9-7(6-8)2-1-5-11-9/h1-6,12H,10H2","pKaH1",5.5,20,,"O5","Uncertain","A15",,,"quinoline, 6-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6679","NNc1ccc2ncccc2c1","InChI=1S/C9H9N3/c10-12-8-3-4-9-7(6-8)2-1-5-11-9/h1-6,12H,10H2","pKaH2",3.53,20,,"O5","Uncertain","A15",,,"quinoline, 6-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6680","NNc1ccc2cccnc2c1","InChI=1S/C9H9N3/c10-12-8-4-3-7-2-1-5-11-9(7)6-8/h1-6,12H,10H2","pKaH1",6.71,20,,"O5","Approximate","A15",,,"quinoline, 7-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6680","NNc1ccc2cccnc2c1","InChI=1S/C9H9N3/c10-12-8-4-3-7-2-1-5-11-9(7)6-8/h1-6,12H,10H2","pKaH2",2.8,20,,"O5","Uncertain","A15",,,"quinoline, 7-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6681","NNc1cccc2cccnc12","InChI=1S/C9H9N3/c10-12-8-5-1-3-7-4-2-6-11-9(7)8/h1-6,12H,10H2","pKaH1",5.27,20,,"O5","Approximate","A15",,,"quinoline, 8-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6681","NNc1cccc2cccnc12","InChI=1S/C9H9N3/c10-12-8-5-1-3-7-4-2-6-11-9(7)8/h1-6,12H,10H2","pKaH2",1.3,20,,"O6","Uncertain","A15",,,"quinoline, 8-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6682","Cc1cc(NN)nc2ccccc12","InChI=1S/C10H11N3/c1-7-6-10(13-11)12-9-5-3-2-4-8(7)9/h2-6H,11H2,1H3,(H,12,13)","pKaH1",8.35,22,"I=0.1(KCl)","E3bg","Uncertain","F1",,,"quinoline, 2-hydrazino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","22+2", +"perrin_supp6682","Cc1cc(NN)nc2ccccc12","InChI=1S/C10H11N3/c1-7-6-10(13-11)12-9-5-3-2-4-8(7)9/h2-6H,11H2,1H3,(H,12,13)","pKaH2",2.8,22,"I=0.1(KCl)","E3bg","Uncertain","F1",,,"quinoline, 2-hydrazino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","22+2", +"perrin_supp6683","Oc1ccc(I)c2cccnc12","InChI=1S/C9H6INO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pKaH1",3.48,25,"I=0.004 to 0.450","O5","Approximate","C7",,,"quinoline, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6683","Oc1ccc(I)c2cccnc12","InChI=1S/C9H6INO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pKa1",8.65,25,"I=0.004 to 0.450","O5","Approximate","C7",,,"quinoline, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6684","Cc1ccc2c(N=O)ccc(O)c2n1","InChI=1S/C10H8N2O2/c1-6-2-3-7-8(12-14)4-5-9(13)10(7)11-6/h2-5,13H,1H3","pKaH1",3.14,25,,,,"A29",,,"quinoline, 8-hydroxy-2-methyl-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6684","Cc1ccc2c(N=O)ccc(O)c2n1","InChI=1S/C10H8N2O2/c1-6-2-3-7-8(12-14)4-5-9(13)10(7)11-6/h2-5,13H,1H3","pKa1",7.48,25,,,,"A29",,,"quinoline, 8-hydroxy-2-methyl-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6685","Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1","InChI=1S/C10H9NO4S/c1-6-2-3-7-9(16(13,14)15)5-4-8(12)10(7)11-6/h2-5,12H,1H3,(H,13,14,15)","pKa1",4.73,25,,"E3bg","Approximate","F14",,,"quinoline, 8-hydroxy-2-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6685","Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1","InChI=1S/C10H9NO4S/c1-6-2-3-7-9(16(13,14)15)5-4-8(12)10(7)11-6/h2-5,12H,1H3,(H,13,14,15)","pKa2",8.99,25,,"E3bg","Approximate","F14",,,"quinoline, 8-hydroxy-2-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6687","O=Nc1ccc(O)c2ncccc12","InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H","pKaH1",2.26,25,,,,"A29",,,"quinoline, 8-hydroxy-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6687","O=Nc1ccc(O)c2ncccc12","InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H","pKa1",7.6,25,,,,"A29",,,"quinoline, 8-hydroxy-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6688","O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O","InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)","pKaH1",0.4,28,"C=5x10=5M in aq. HCl solutions","O6","Uncertain","F14",,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6688","O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O","InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)","pKa1",5.62,25,"C=5x10=5M in aq. HCl solutions","E3bg","Approximate","F14",,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"HCl" +"perrin_supp6689","O=S(=O)(O)c1cccc2ncc(O)cc12","InChI=1S/C9H7NO4S/c11-6-4-7-8(10-5-6)2-1-3-9(7)15(12,13)14/h1-5,11H,(H,12,13,14)","pKa1",4.09,25,,"E3bg","Approximate","F14",,,"quinoline, 3-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6689","O=S(=O)(O)c1cccc2ncc(O)cc12","InChI=1S/C9H7NO4S/c11-6-4-7-8(10-5-6)2-1-3-9(7)15(12,13)14/h1-5,11H,(H,12,13,14)","pKa2",8.66,25,,"E3bg","Approximate","F14",,,"quinoline, 3-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6691","Sc1ccc(I)c2cccnc12","InChI=1S/C9H6INS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pKaH1",1.34,,,"O",,"B11",,,"quinoline, 5-iodo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6691","Sc1ccc(I)c2cccnc12","InChI=1S/C9H6INS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pKa1",7.48,,,"O",,"B11",,,"quinoline, 5-iodo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6692","Sc1cccc2cccnc12","InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKaH1",2.16,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. +using pK of S-methyl derivative","O5","Uncertain","K17",,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6692","Sc1cccc2cccnc12","InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKa1",8.38,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. +using pK of S-methyl derivative","O5","Uncertain","K17",,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6692","Sc1cccc2cccnc12","InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKaH1",2.02,20,"I=0.01","O5","Approximate","B7",,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6692","Sc1cccc2cccnc12","InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKa1",8.48,20,"I=0.01","O5","Approximate","B7",,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6692","Sc1cccc2cccnc12","InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKa1",8.45,20,"C=0.01M","E3bg","Approximate","B7",,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6692","Sc1cccc2cccnc12","InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKaH1",2,25,"I=0.1(NaClO4)","O5, O6","Uncertain","S21",,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25+1", +"perrin_supp6692","Sc1cccc2cccnc12","InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKa1",8.4,25,"I=0.1(NaClO4)","O5, O6","Uncertain","S21",,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","25+1", +"perrin_supp6692","Sc1cccc2cccnc12","InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKaH1",2.11,20,"I=0.1(NaClO4)","O",,"B14",,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6693","Cc1cc(C)c2cccc(S)c2n1","InChI=1S/C11H11NS/c1-7-6-8(2)12-11-9(7)4-3-5-10(11)13/h3-6,13H,1-2H3","pKaH1",2.24,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. using pK of S-methyl derivative","O5","Uncertain","K17",,,"quinoline, 8-mercapto-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6693","Cc1cc(C)c2cccc(S)c2n1","InChI=1S/C11H11NS/c1-7-6-8(2)12-11-9(7)4-3-5-10(11)13/h3-6,13H,1-2H3","pKa1",10.05,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. using pK of S-methyl derivative","O5","Uncertain","K17",,,"quinoline, 8-mercapto-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6694","Cc1cc(S)c2nccc(C)c2c1","InChI=1S/C11H11NS/c1-7-5-9-8(2)3-4-12-11(9)10(13)6-7/h3-6,13H,1-2H3","pKaH1",2.3,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. using pK of S-methyl derivative","O5","Uncertain","K17",,,"quinoline, 8-mercapto-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6694","Cc1cc(S)c2nccc(C)c2c1","InChI=1S/C11H11NS/c1-7-5-9-8(2)3-4-12-11(9)10(13)6-7/h3-6,13H,1-2H3","pKa1",9.3,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. using pK of S-methyl derivative","O5","Uncertain","K17",,,"quinoline, 8-mercapto-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6695","Cc1ccc2cccc(S)c2n1","InChI=1S/C10H9NS/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3","pKaH1",2.28,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative","O5","Uncertain","K17",,,"quinoline, 8-mercapto-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6695","Cc1ccc2cccc(S)c2n1","InChI=1S/C10H9NS/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3","pKa1",9.06,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative","O5","Uncertain","K17",,,"quinoline, 8-mercapto-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6696","Cc1ccnc2c(S)cccc12","InChI=1S/C10H9NS/c1-7-5-6-11-10-8(7)3-2-4-9(10)12/h2-6,12H,1H3","pKaH1",2.07,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative","O5","Uncertain","K17",,,"quinoline, 8-mercapto-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6696","Cc1ccnc2c(S)cccc12","InChI=1S/C10H9NS/c1-7-5-6-11-10-8(7)3-2-4-9(10)12/h2-6,12H,1H3","pKa1",9.15,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative","O5","Uncertain","K17",,,"quinoline, 8-mercapto-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6697","Cc1cc(S)c2ncccc2c1","InChI=1S/C10H9NS/c1-7-5-8-3-2-4-11-10(8)9(12)6-7/h2-6,12H,1H3","pKaH1",2.11,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative","O5","Uncertain","K17",,,"quinoline, 8-mercapto-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6697","Cc1cc(S)c2ncccc2c1","InChI=1S/C10H9NS/c1-7-5-8-3-2-4-11-10(8)9(12)6-7/h2-6,12H,1H3","pKa1",8.49,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative","O5","Uncertain","K17",,,"quinoline, 8-mercapto-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6698","Cc1ccc2cccnc2c1S","InChI=1S/C10H9NS/c1-7-4-5-8-3-2-6-11-9(8)10(7)12/h2-6,12H,1H3","pKaH1",2.25,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative","O5","Uncertain","K17",,,"quinoline, 8-mercapto-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6698","Cc1ccc2cccnc2c1S","InChI=1S/C10H9NS/c1-7-4-5-8-3-2-6-11-9(8)10(7)12/h2-6,12H,1H3","pKa1",9.27,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative","O5","Uncertain","K17",,,"quinoline, 8-mercapto-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6699","Sc1cccc2ccc(-c3ccccc3)nc12","InChI=1S/C15H11NS/c17-14-8-4-7-12-9-10-13(16-15(12)14)11-5-2-1-3-6-11/h1-10,17H","pKaH1",1.28,25,"I=0.1, ""mixed"" constants, 1.6% CH3OH, microscopic constants are calculated using pK of S-methyl derivative","O5","Uncertain","K17",,,"quinoline, 8-mercapto-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6699","Sc1cccc2ccc(-c3ccccc3)nc12","InChI=1S/C15H11NS/c17-14-8-4-7-12-9-10-13(16-15(12)14)11-5-2-1-3-6-11/h1-10,17H","pKa1",7.87,25,"I=0.1, ""mixed"" constants, 1.6% CH3OH, microscopic constants are calculated using pK of S-methyl derivative","O5","Uncertain","K17",,,"quinoline, 8-mercapto-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6700","O=S(=O)(O)c1ccc(S)c2ncccc12","InChI=1S/C9H7NO3S2/c11-15(12,13)8-4-3-7(14)9-6(8)2-1-5-10-9/h1-5,14H,(H,11,12,13)","pK(SO3H)",1.07,,,"O",,"B4",,,"quinoline, 8-mercapto-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6700","O=S(=O)(O)c1ccc(S)c2ncccc12","InChI=1S/C9H7NO3S2/c11-15(12,13)8-4-3-7(14)9-6(8)2-1-5-10-9/h1-5,14H,(H,11,12,13)","pK(SH)",7.63,,,"O",,"B4",,,"quinoline, 8-mercapto-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"other",, +"perrin_supp6701","Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2n1","InChI=1S/C10H8N2O6S/c1-5-2-3-6-8(19(16,17)18)4-7(12(14)15)10(13)9(6)11-5/h2-4,13H,1H3,(H,16,17,18)","pKaH1",0.7,28,"C=5x10-5M, in aq. HCl solutions","O6","Uncertain","F14",,,"quinoline, 2-methyl-8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6701","Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2n1","InChI=1S/C10H8N2O6S/c1-5-2-3-6-8(19(16,17)18)4-7(12(14)15)10(13)9(6)11-5/h2-4,13H,1H3,(H,16,17,18)","pKa1",6.24,25,"C=5x10-5M, in aq. HCl solutions","E3bg","Approximate","F14",,,"quinoline, 2-methyl-8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"HCl" +"perrin_supp6702","CSc1cccc2ccc(C)nc12","InChI=1S/C11H11NS/c1-8-6-7-9-4-3-5-10(13-2)11(9)12-8/h3-7H,1-2H3","pKaH1",4.08,25,"I=0.1, ""mixed"" constant","O5","Uncertain","K17",,,"quinoline, 2-methyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6703","CSc1cccc2c(C)ccnc12","InChI=1S/C11H11NS/c1-8-6-7-12-11-9(8)4-3-5-10(11)13-2/h3-7H,1-2H3","pKaH1",4.27,25,"I=0.1, ""mixed"" constant","O5","Uncertain","K17",,,"quinoline, 4-methyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6704","CSc1cc(C)cc2cccnc12","InChI=1S/C11H11NS/c1-8-6-9-4-3-5-12-11(9)10(7-8)13-2/h3-7H,1-2H3","pKaH1",3.86,25,"I=0.1, ""mixed"" constant","O5","Uncertain","K17",,,"quinoline, 6-methyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6705","CSc1c(C)ccc2cccnc12","InChI=1S/C11H11NS/c1-8-5-6-9-4-3-7-12-10(9)11(8)13-2/h3-7H,1-2H3","pKaH1",5.57,25,"I=0.1, ""mixed"" constant","O5","Uncertain","K17",,,"quinoline, 7-methyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6706","C[Se]c1cccc2cccnc12","InChI=1S/C10H9NSe/c1-12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3","pKaH1",3.26,25,"I=0.1(NaClO4)","O5","Uncertain","S21",,,"quinoline, 8-methylseleno-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25+1", +"perrin_supp6707","CS(=O)c1ccc2ccccc2n1","InChI=1S/C10H9NOS/c1-13(12)10-7-6-8-4-2-3-5-9(8)11-10/h2-7H,1H3","pKaH1",-0.27,20,"C=1.5x10-5M. Ho scale","O6","Uncertain","B23",,,"quinoline, 2-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6708","CS(=O)c1ccnc2ccccc12","InChI=1S/C10H9NOS/c1-13(12)10-6-7-11-9-5-3-2-4-8(9)10/h2-7H,1H3","pKaH1",2.88,20,"C=2.5x10-5M, I=0.01","O5","Approximate","B23",,,"quinoline, 4-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6709","CS(=O)(=O)c1ccc2ccccc2n1","InChI=1S/C10H9NO2S/c1-14(12,13)10-7-6-8-4-2-3-5-9(8)11-10/h2-7H,1H3","pKaH1",-1.53,20,"C=5x10-5M, I=0.01","O6","Uncertain","B22",,,"quinoline, 2-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6710","CS(=O)(=O)c1ccnc2ccccc12","InChI=1S/C10H9NO2S/c1-14(12,13)10-6-7-11-9-5-3-2-4-8(9)10/h2-7H,1H3","pKaH1",1.57,20,"C=3x10-5M,-in aq. HCl solutions, Ho scale","O6","Approximate","B22",,,"quinoline, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6711","CSc1cccc2cccnc12","InChI=1S/C10H9NS/c1-12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3","pKaH1",3.5,25,"I=0.1, ""mixed"" constant","O5","Uncertain","K17",,,"quinoline, 8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6711","CSc1cccc2cccnc12","InChI=1S/C10H9NS/c1-12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3","pKaH1",3.53,25,"I=0.1(NaClO4)","O5","Uncertain","S21",,,"quinoline, 8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25+1", +"perrin_supp6712","CSc1cccc2ccc(-c3ccccc3)nc12","InChI=1S/C16H13NS/c1-18-15-9-5-8-13-10-11-14(17-16(13)15)12-6-3-2-4-7-12/h2-11H,1H3","pKaH1",2.11,25,"I=0.1, ""mixed"" constant, 1.6% CH3OH","O5","Uncertain","K17",,,"quinoline, 8-methylthio-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6713","CSc1ccc(S(=O)(=O)O)c2cccnc12","InChI=1S/C10H9NO3S2/c1-15-8-4-5-9(16(12,13)14)7-3-2-6-11-10(7)8/h2-6H,1H3,(H,12,13,14)","pKa1",2.16,,,"O",,"B4",,,"quinoline, 8-methylthio-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6714","[SeH]c1cccc2cccnc12","InChI=1S/C9H7NSe/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKaH1",-0.08,25,"I=0.1(NaClO4) for K2","O5, O6","Uncertain","S21",,,"quinoline, 8-selenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25+1", +"perrin_supp6714","[SeH]c1cccc2cccnc12","InChI=1S/C9H7NSe/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKa1",8.75,25,"I=0.1(NaClO4) for K2","O5, O6","Uncertain","S21",,,"quinoline, 8-selenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","25+1", +"perrin_supp6715","Sc1cccc2c1NCCC2","InChI=1S/C9H11NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2","pKaH1",3.38,,,,,"S57",,,"quinoline, 1,2,3,4-tetrahydro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6715","Sc1cccc2c1NCCC2","InChI=1S/C9H11NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2","pKa1",6.63,,,,,"S57",,,"quinoline, 1,2,3,4-tetrahydro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6717","[O-][n+]1cccc2cccc(O)c21","InChI=1S/C9H7NO2/c11-8-5-1-3-7-4-2-6-10(12)9(7)8/h1-6,11H","pKaH1",1.31,25,"I=1(NaClO4), concentration constant, Ka=0.0486","E3bg","Approximate","A31",,,"quinoline 1-oxide, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6717a","CC1CC2CCN1C(C)(C)C2","InChI=1S/C10H19N/c1-8-6-9-4-5-11(8)10(2,3)7-9/h8-9H,4-7H2,1-3H3","pKaH1",11.3,22,,"E3dg","Uncertain","P47",,,"quinuclidine, exo-2,2,6-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6718","c1ccc2nocc2c1","InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H","pKaH1",-2.22,20,,"O6","Uncertain","A44",,,"Anthranil","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6719","Cc1cccc2noc(C)c12","InChI=1S/C9H9NO/c1-6-4-3-5-8-9(6)7(2)11-10-8/h3-5H,1-2H3","pKaH1",-1.22,20,,"O6","Uncertain","A44",,,"anthranil, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6720","Cc1onc2ccccc12","InChI=1S/C8H7NO/c1-6-7-4-2-3-5-8(7)9-10-6/h2-5H,1H3","pKaH1",-1.24,20,,"O6","Uncertain","A44",,,"anthranil, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6721","O=C1NC2CCC1CC2","InChI=1S/C7H11NO/c9-7-5-1-3-6(8-7)4-2-5/h5-6H,1-4H2,(H,8,9)","pKaH1",0.5,22,"Extrapolation from results in glacial acetic acid","E","Very uncertain","P47",,,"2-Azabicyclo[2,2,2]-octanone-3","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6722","CN1C(=O)C2CCC1CC2","InChI=1S/C8H13NO/c1-9-7-4-2-6(3-5-7)8(9)10/h6-7H,2-5H2,1H3","pKaH1",1,22,"Extrapolation from results in glacial acetic acid","E","Very uncertain","P47",,,"2-Azabicyclo[2,2,2]-octanone-3, 2-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6723","c1ccc2[nH]cnc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","pKaH1",5.52,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol","E3bg","Uncertain","R1",,,"Benzimidazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"aqueous ethanol" +"perrin_supp6724","Brc1cccc2[nH]cnc12","InChI=1S/C7H5BrN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)","pKaH1",4.7,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol","E3bg","Uncertain","R1",,,"benzimidazole, 4(7)-bromo-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"aqueous ethanol" +"perrin_supp6725","Brc1ccc2[nH]cnc2c1","InChI=1S/C7H5BrN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)","pKaH1",4.66,25,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol","O5","Approximate","W3",,,"benzimidazole, 5(6)-bromo-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"aqueous ethanol" +"perrin_supp6725","Brc1ccc2[nH]cnc2c1","InChI=1S/C7H5BrN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)","pKa1",12.02,25,"H- function, aq. NaOH solutions","O7","Approximate","W2",,,"benzimidazole, 5(6)-bromo-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",,"NaOH" +"perrin_supp6725","Brc1ccc2[nH]cnc2c1","InChI=1S/C7H5BrN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)","pKaH1",4.89,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol","E3bg","Uncertain","R1",,,"benzimidazole, 5(6)-bromo-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"aqueous ethanol" +"perrin_supp6726","Clc1cccc2[nH]cnc12","InChI=1S/C7H5ClN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)","pKaH1",4.73,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol","E3bg","Uncertain","R1",,,"benzimidazole, 4(7)-chloro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"aqueous ethanol" +"perrin_supp6727","Clc1ccc2[nH]cnc2c1","InChI=1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)","pKaH1",4.7,25,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol","O5","Approximate","W3",,,"benzimidazole, 5(6)-chloro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"aqueous ethanol" +"perrin_supp6727","Clc1ccc2[nH]cnc2c1","InChI=1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)","pKa1",12.07,25,"H- function, aq. NaOH solutions","O7","Approximate","W2",,,"benzimidazole, 5(6)-chloro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",,"NaOH" +"perrin_supp6727","Clc1ccc2[nH]cnc2c1","InChI=1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)","pKaH1",4.98,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol","E3bg","Uncertain","R1",,,"benzimidazole, 5(6)-chloro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"aqueous ethanol" +"perrin_supp6728","Fc1cccc2[nH]cnc12","InChI=1S/C7H5FN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)","pKaH1",4.8,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol","E3bg","Uncertain","R1",,,"benzimidazole, 4(7)-fluoro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"aqueous ethanol" +"perrin_supp6728","Fc1cccc2[nH]cnc12","InChI=1S/C7H5FN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)","pKaH1",4.4,"not_stated","In water","E3bg","Uncertain","R1",,,"benzimidazole, 4(7)-fluoro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6729","Fc1ccc2[nH]cnc2c1","InChI=1S/C7H5FN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)","pKaH1",4.92,25,"In water","O5","Approximate","W3",,,"benzimidazole, 5(6)-fluoro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6729","Fc1ccc2[nH]cnc2c1","InChI=1S/C7H5FN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)","pKa1",12.33,25,"H- function, aq. NaOH solutions","O7","Approximate","W2",,,"benzimidazole, 5(6)-fluoro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",,"NaOH" +"perrin_supp6729","Fc1ccc2[nH]cnc2c1","InChI=1S/C7H5FN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)","pKaH1",5.21,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol","E3bg","Uncertain","R1",,,"benzimidazole, 5(6)-fluoro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"aqueous ethanol" +"perrin_supp6729","Fc1ccc2[nH]cnc2c1","InChI=1S/C7H5FN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)","pKaH1",5.11,"not_stated","In water","E3bg","Uncertain","R1",,,"benzimidazole, 5(6)-fluoro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6730","Ic1cccc2[nH]cnc12","InChI=1S/C7H5IN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)","pKaH1",4.75,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol","E3bg","Uncertain","R1",,,"benzimidazole, 4(7)-iodo-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"aqueous ethanol" +"perrin_supp6731","Ic1ccc2[nH]cnc2c1","InChI=1S/C7H5IN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)","pKaH1",5.03,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol","E3bg","Uncertain","R1",,,"benzimidazole, 5(6)-iodo-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"aqueous ethanol" +"perrin_supp6732","Cc1ccc2[nH]cnc2c1","InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)","pKaH1",5.78,25,"H- function, aq. NaOH solutions","O5","Approximate","W3",,,"benzimidazole, 5(6)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"NaOH" +"perrin_supp6732","Cc1ccc2[nH]cnc2c1","InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)","pKa1",13,25,"H- function, aq. NaOH solutions","O7","Approximate","W2",,,"benzimidazole, 5(6)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",,"NaOH" +"perrin_supp6733","O=[N+]([O-])c1ccc2[nH]cnc2c1","InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)","pKaH1",3.42,25,"H- function, aq. NaOH solutions","O5","Approximate","W3",,,"benzimidazole, 5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"NaOH" +"perrin_supp6733","O=[N+]([O-])c1ccc2[nH]cnc2c1","InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)","pKa1",10.86,25,"H- function, aq. NaOH solutions","O7","Approximate","W2",,,"benzimidazole, 5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",,"NaOH" +"perrin_supp6734","FC(F)(F)c1ccc2[nH]cnc2c1","InChI=1S/C8H5F3N2/c9-8(10,11)5-1-2-6-7(3-5)13-4-12-6/h1-4H,(H,12,13)","pKaH1",4.22,25,"H- function, aq. NaOH solutions","O5","Approximate","W3",,,"benzimidazole, 5(6)-trifluoromethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"NaOH" +"perrin_supp6734","FC(F)(F)c1ccc2[nH]cnc2c1","InChI=1S/C8H5F3N2/c9-8(10,11)5-1-2-6-7(3-5)13-4-12-6/h1-4H,(H,12,13)","pKa1",11.72,25,"H- function, aq. NaOH solutions","O7","Approximate","W2",,,"benzimidazole, 5(6)-trifluoromethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",,"NaOH" +"perrin_supp6735","c1ccc(-c2cc3cccc-3on2)cc1","InChI=1S/C13H9NO/c1-2-5-10(6-3-1)12-9-11-7-4-8-13(11)15-14-12/h1-9H","pKaH1",-4.31,,,"O",,"S42",,,"4,5-Benzisoxazole, 3-phenyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp6736","c1ccc2c(c1)CNCCCN2","InChI=1S/C10H14N2/c1-2-5-10-9(4-1)8-11-6-3-7-12-10/h1-2,4-5,11-12H,3,6-8H2","pKaH1",9.6,15,,,,"S33",,,"benzo[b][1,5]diazocine, 1,2,3,4,5,6-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","15-20", +"perrin_supp6736","c1ccc2c(c1)CNCCCN2","InChI=1S/C10H14N2/c1-2-5-10-9(4-1)8-11-6-3-7-12-10/h1-2,4-5,11-12H,3,6-8H2","pKaH2",3.6,15,,,,"S33",,,"benzo[b][1,5]diazocine, 1,2,3,4,5,6-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","15-20", +"perrin_supp6737","ClCCN(CCCl)Cc1cc(Cl)cc2c1OCOC2","InChI=1S/C13H16Cl3NO2/c14-1-3-17(4-2-15)7-10-5-12(16)6-11-8-18-9-19-13(10)11/h5-6H,1-4,7-9H2","pKaH1",3.55,,,,,"R5",,,"1,3-Benzodioxan, 6-chloro-8-N,N-bis(2-chloroethyl)aminomethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6738","OCCN(CCO)Cc1cc(Cl)cc2c1OCOC2","InChI=1S/C13H18ClNO4/c14-12-5-10(7-15(1-3-16)2-4-17)13-11(6-12)8-18-9-19-13/h5-6,16-17H,1-4,7-9H2","pKaH1",6.9,,,,,"R5",,,"1,3-Benzodioxan, 6-chloro-8-N,N-bis(2-hydroxyethyl)aminomethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6739","C1NCC2CNCC1C2","InChI=1S/C7H14N2/c1-6-2-8-4-7(1)5-9-3-6/h6-9H,1-5H2","pKaH1",11.29,,"no details Entries 2180, 2181, 2182 are wrongly labelled. They should read 9-keto-1,5-diphenyl-, 3,7-di(1-hydroxy-2-phenyl)ethyl-9-keto-1,5-diphenyl-, and 9-keto-3,7-dimethyl-1,5-diphenyl-bispidine respectively",,"Uncertain","B66",,,"Bispidine","['chemaxon_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6739","C1NCC2CNCC1C2","InChI=1S/C7H14N2/c1-6-2-8-4-7(1)5-9-3-6/h6-9H,1-5H2","pKaH2",5.75,,"no details Entries 2180, 2181, 2182 are wrongly labelled. They should read 9-keto-1,5-diphenyl-, 3,7-di(1-hydroxy-2-phenyl)ethyl-9-keto-1,5-diphenyl-, and 9-keto-3,7-dimethyl-1,5-diphenyl-bispidine respectively",,"Uncertain","B66",,,"Bispidine","['chemaxon_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6740","Cn1ncc(=O)c2ccccc21","InChI=1S/C9H8N2O/c1-11-8-5-3-2-4-7(8)9(12)6-10-11/h2-6H,1H3","pKaH1",-0.29,20,"C=2x10-5M, Ho scale The entry 2192 is for the anhydro-base of 4-hydroxy-2-methylcinnolinium hydroxide: see ref. B88","O6","Uncertain","B16",,,"cinnoline, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6741","Cn1ncc(=S)c2ccccc21","InChI=1S/C9H8N2S/c1-11-8-5-3-2-4-7(8)9(12)6-10-11/h2-6H,1H3","pKaH1",-1.29,20,"C=2x10-5M, Ho scale The entry 2193 is for the anhydro-base of 4-mercapto-2-methylcinnolinium hydroxide: see ref. B88","O6","Uncertain","B16",,,"cinnoline, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6742","c1n[nH]c2c1CCCCC2","InChI=1S/C8H12N2/c1-2-4-7-6-9-10-8(7)5-3-1/h6H,1-5H2,(H,9,10)","pKaH1",3.96,20,,"E3bg","Approximate","E16",,,"cycloheptapyrazole, 1(2),4,5,6,7-hexahydro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6743","Cc1n[nH]c2c1CCCCC2","InChI=1S/C9H14N2/c1-7-8-5-3-2-4-6-9(8)11-10-7/h2-6H2,1H3,(H,10,11)","pKaH1",4.57,20,,"E3bg","Approximate","E16",,,"cycloheptapyrazole, 1(2),4,5,6,7-hexahydro-3-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6744","c1n[nH]c2c1CCC2","InChI=1S/C6H8N2/c1-2-5-4-7-8-6(5)3-1/h4H,1-3H2,(H,7,8)","pKaH1",3.61,20,,"E3bg","Approximate","E16",,,"cycloheptapyrazole, 1(2),4,5,6-tetrahydro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6746","c1ccn2ccnc2c1","InChI=1S/C7H6N2/c1-2-5-9-6-4-8-7(9)3-1/h1-6H","pKaH1",6.79,20,"C=10-4M, I=0.01","O5","Approximate","A41",,,"1,3a-Diazaindene","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6747","Cc1ccnc2[nH]ccc12","InChI=1S/C8H8N2/c1-6-2-4-9-8-7(6)3-5-10-8/h2-5H,1H3,(H,9,10)","pKaH1",5.18,20,,"O5","Approximate","A24",,,"1,7-Diazaindene, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6748","Cc1cnc2[nH]ccc2c1","InChI=1S/C8H8N2/c1-6-4-7-2-3-9-8(7)10-5-6/h2-5H,1H3,(H,9,10)","pKaH1",4.86,20,,"O5","Approximate","A24",,,"1,7-Diazaindene, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6749","Cc1ccc2cc[nH]c2n1","InChI=1S/C8H8N2/c1-6-2-3-7-4-5-9-8(7)10-6/h2-5H,1H3,(H,9,10)","pKaH1",5.13,20,,"O5","Approximate","A24",,,"1,7-Diazaindene, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6750","c1ccn2nccc2c1","InChI=1S/C7H6N2/c1-2-6-9-7(3-1)4-5-8-9/h1-6H","pKaH1",1.43,20,"C=2.10-5M, Ho scale, aq. HCl solutions","O6","Approximate","A41",,,"1,7a-Diazaindene","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6751","c1ccn2cncc2c1","InChI=1S/C7H6N2/c1-2-4-9-6-8-5-7(9)3-1/h1-6H","pKaH1",5.54,20,"C=3.10-4M, I=0.01","O5","Approximate","A41",,,"2,3a-Diazaindene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6751a","Cn1cc2ccncc2c1","InChI=1S/C8H8N2/c1-10-5-7-2-3-9-4-8(7)6-10/h2-6H,1H3","pKaH1",8.67,,"I=0.01","O5","Approximate","A42a",,,"2,5-Diazaindene, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6752","Cc1c(C#N)c(O)nc2c1CCO2","InChI=1S/C9H8N2O2/c1-5-6-2-3-13-9(6)11-8(12)7(5)4-10/h2-3H2,1H3,(H,11,12)","pKaH1",-1.9,20,"C=10-4M, Ho scale, aq. H2SO4 solutions","O6","Uncertain","S45c",,,"furo[2,3-b]pyridine, 5-cyano-2,3-dihydro-6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6752","Cc1c(C#N)c(O)nc2c1CCO2","InChI=1S/C9H8N2O2/c1-5-6-2-3-13-9(6)11-8(12)7(5)4-10/h2-3H2,1H3,(H,11,12)","pKa1",6.19,20,"C=10-4M, I=0.01","O5","Approximate","S45c",,,"furo[2,3-b]pyridine, 5-cyano-2,3-dihydro-6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6753","COc1nc2c(c(C)c1C#N)CCO2","InChI=1S/C10H10N2O2/c1-6-7-3-4-14-10(7)12-9(13-2)8(6)5-11/h3-4H2,1-2H3","pKaH1",-2.39,20,"C=10-4M, Ho scale, aq. H2SO4 solutions","O6","Uncertain","S45c",,,"furo[2,3-b]pyridine, 5-cyano-2,3-dihydro-6-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6754","Cc1c2c(n(C)c(=O)c1C#N)OCC2","InChI=1S/C10H10N2O2/c1-6-7-3-4-14-10(7)12(2)9(13)8(6)5-11/h3-4H2,1-2H3","pKaH1",-2.66,20,"C=10-4M, Ho scale, aq. H2SO4 solutions","O6","Uncertain","S45c",,,"furo[2,3-b]pyridine, 5-cyano-2,3,6,7-tetrahydro-4,7-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6755","Cc1cc(O)nc2c1CCO2","InChI=1S/C8H9NO2/c1-5-4-7(10)9-8-6(5)2-3-11-8/h4H,2-3H2,1H3,(H,9,10)","pKaH1",1.95,20,"C=10-4M, Ho scale, aq. H2SO4 solutions","O6","Approximate","S45a",,,"furo[2,3-b]pyridine, 2,3-dihydro-6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6755","Cc1cc(O)nc2c1CCO2","InChI=1S/C8H9NO2/c1-5-4-7(10)9-8-6(5)2-3-11-8/h4H,2-3H2,1H3,(H,9,10)","pKa1",8.92,20,"C=10-4M, I=0.01 pk values of tautomeric forms are also given","O5","Approximate","S45a",,,"furo[2,3-b]pyridine, 2,3-dihydro-6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6756","COc1cc(C)c2c(n1)OCC2","InChI=1S/C9H11NO2/c1-6-5-8(11-2)10-9-7(6)3-4-12-9/h5H,3-4H2,1-2H3","pKaH1",1.85,20,"C=10-4M, Ho scale, aq. H2SO4 solutions","O6","Approximate","S45a",,,"furo[2,3-b]pyridine, 2,3-dihydro-6-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6757","Cc1cc(=O)n(C)c2c1CCO2","InChI=1S/C9H11NO2/c1-6-5-8(11)10(2)9-7(6)3-4-12-9/h5H,3-4H2,1-2H3","pKaH1",1.52,20,"C=10-4M, Ho scale, aq. H2SO4 solutions","O2","Approximate","S45a",,,"furo[2,3-b]pyridine, 2,3,6,7-tetrahydro-4,7-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6758","Oc1occ2c1CCCN2","InChI=1S/C7H9NO2/c9-7-5-2-1-3-8-6(5)4-10-7/h4,8-9H,1-3H2","pKaH1",0.5,20,"C=10-4M, Ho scale, aq. H2SO4 solutions","O6","Approximate","S45b",,,"furo[3,4-b]pyridine, 1,3-dihydro-5-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6758","Oc1occ2c1CCCN2","InChI=1S/C7H9NO2/c9-7-5-2-1-3-8-6(5)4-10-7/h4,8-9H,1-3H2","pKa1",9.85,20,"C=10-4M, I=0.01","O5","Approximate","S45b",,,"furo[3,4-b]pyridine, 1,3-dihydro-5-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp6759","COc1occ2c1CCCN2","InChI=1S/C8H11NO2/c1-10-8-6-3-2-4-9-7(6)5-11-8/h5,9H,2-4H2,1H3","pKaH1",1.56,20,"C=10-4M, Ho scale, aq. H2SO4 solutions","O6","Uncertain","S45b",,,"furo[3,4-b]pyridine, 1,3-dihydro-5-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6760","CC1CCNC2=COC(=O)C21","InChI=1S/C8H11NO2/c1-5-2-3-9-6-4-11-8(10)7(5)6/h4-5,7,9H,2-3H2,1H3","pKaH1",0.01,20,"C=10-4M, Ho scale, aq. H2SO4 solutions","O6","Uncertain","S45b",,,"furo[3,4-b]pyridine, 1,3,4,5-tetrahydro-4-methyl-5-oxo-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6761","c1ccc2[nH]ncc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)","pKaH1",1.32,20,,"O6","Approximate","G19",,,"1H-Indazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6762","c1n[nH]c2c1CCCC2","InChI=1S/C7H10N2/c1-2-4-7-6(3-1)5-8-9-7/h5H,1-4H2,(H,8,9)","pKaH1",4.01,20,,"E3bg","Approximate","E16",,,"indazole, 4,5,6,7-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6763","Cc1n[nH]c2c1CCCC2","InChI=1S/C8H12N2/c1-6-7-4-2-3-5-8(7)10-9-6/h2-5H2,1H3,(H,9,10)","pKaH1",4.65,20,,"E3bg","Approximate","E16",,,"indazole, 4,5,6,7-tetrahydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6764b","N1CCC[C@@H]2NCCC[C@@H]12","InChI=1S/C8H16N2/c1-3-7-8(9-5-1)4-2-6-10-7/h7-10H,1-6H2/t7-,8+","pKaH1",10.16,20,"C=0.05M","E3bg","Approximate","A42",,,"1,5-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6764b","N1CCC[C@@H]2NCCC[C@@H]12","InChI=1S/C8H16N2/c1-3-7-8(9-5-1)4-2-6-10-7/h7-10H,1-6H2/t7-,8+","pKaH2",6.86,20,"C=0.05M","E3bg","Approximate","A42",,,"1,5-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6764a","N1CCC[C@@H]2NCCC[C@H]12","InChI=1S/C8H16N2/c1-3-7-8(9-5-1)4-2-6-10-7/h7-10H,1-6H2/t7-,8-/m0/s1","pKaH1",10.31,20,"C=0.05M","E3bg","Approximate","A42",,,"1,5-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6764a","N1CCC[C@@H]2NCCC[C@H]12","InChI=1S/C8H16N2/c1-3-7-8(9-5-1)4-2-6-10-7/h7-10H,1-6H2/t7-,8-/m0/s1","pKaH2",6.65,20,"C=0.05M","E3bg","Approximate","A42",,,"1,5-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6765","O=[N+]([O-])c1cnc2cccnc2c1","InChI=1S/C8H5N3O2/c12-11(13)6-4-8-7(10-5-6)2-1-3-9-8/h1-5H","pKaH1",0.63,20,,"O6","Approximate","A12",,,"1,5-Naphthyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6766","c1cnc2c(c1)NCCC2","InChI=1S/C8H10N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1,3,5,10H,2,4,6H2","pKaH1",6.96,20,"C=5x10-5M, - I=0.01","O5","Approximate","A42",,,"1,5-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6766","c1cnc2c(c1)NCCC2","InChI=1S/C8H10N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1,3,5,10H,2,4,6H2","pKaH2",-1.35,20,"C=5x10-5M. - Ho scale","O6","Uncertain","A42",,,"1,5-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6767b","N1CCC[C@@H]2CNCC[C@@H]12","InChI=1S/C8H16N2/c1-2-7-6-9-5-3-8(7)10-4-1/h7-10H,1-6H2/t7-,8-/m1/s1","pKaH1",10.68,20,"C=0.1M","E3bg","Approximate","A42",,,"1,6-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6767b","N1CCC[C@@H]2CNCC[C@@H]12","InChI=1S/C8H16N2/c1-2-7-6-9-5-3-8(7)10-4-1/h7-10H,1-6H2/t7-,8-/m1/s1","pKaH2",8.18,20,"C=0.1M","E3bg","Approximate","A42",,,"1,6-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6768","O=[N+]([O-])c1cnc2ccncc2c1","InChI=1S/C8H5N3O2/c12-11(13)7-3-6-4-9-2-1-8(6)10-5-7/h1-5H","pKaH1",2.27,20,"equilibrium pK value; cation covalently hydrated","O5","Approximate","A12",,,"1,6-Naphthyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6769","O=[N+]([O-])c1cncc2cccnc12","InChI=1S/C8H5N3O2/c12-11(13)7-5-9-4-6-2-1-3-10-8(6)7/h1-5H","pKaH1",2.54,20,"equilibrium pK value; cation covalently hydrated","O5","Approximate","A12",,,"1,6-Naphthyridine, 8-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6770","c1cc2c(cn1)CCCN2","InChI=1S/C8H10N2/c1-2-7-6-9-5-3-8(7)10-4-1/h3,5-6,10H,1-2,4H2","pKaH1",10.19,20,"C=2x10-5M, I=0.01","O5","Approximate","A42",,,"1,6-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6771","C1CNC2CNCCC2C1","InChI=1S/C8H16N2/c1-2-7-3-5-9-6-8(7)10-4-1/h7-10H,1-6H2","pKaH1",10.16,20,"C=0.1M, trans-isomer","E3bg","Approximate","A42",,,"1,7-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6771","C1CNC2CNCCC2C1","InChI=1S/C8H16N2/c1-2-7-3-5-9-6-8(7)10-4-1/h7-10H,1-6H2","pKaH2",7.07,20,"C=0.1M, trans-isomer","E3bg","Approximate","A42",,,"1,7-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6772","c1cc2c(cn1)NCCC2","InChI=1S/C8H10N2/c1-2-7-3-5-9-6-8(7)10-4-1/h3,5-6,10H,1-2,4H2","pKaH1",7.08,20,"C=10-5M, I=0.01","O5","Approximate","A42",,,"1,7-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6772","c1cc2c(cn1)NCCC2","InChI=1S/C8H10N2/c1-2-7-3-5-9-6-8(7)10-4-1/h3,5-6,10H,1-2,4H2","pKaH2",-1.35,20,"C=10-5M, Ho scale","O6","Uncertain","A42",,,"1,7-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6773","c1cnc2c(c1)CCNC2","InChI=1S/C8H10N2/c1-2-7-3-5-9-6-8(7)10-4-1/h1-2,4,9H,3,5-6H2","pKaH1",8.56,20,"C=3x10-4M, I=0.01","O5","Approximate","A42",,,"1,7-Naphthyridine, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6773","c1cnc2c(c1)CCNC2","InChI=1S/C8H10N2/c1-2-7-3-5-9-6-8(7)10-4-1/h1-2,4,9H,3,5-6H2","pKaH2",2.48,20,"C=3x10-4M, I=0.01","O5","Approximate","A42",,,"1,7-Naphthyridine, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6774","C1CNC2NCCCC2C1","InChI=1S/C8H16N2/c1-3-7-4-2-6-10-8(7)9-5-1/h7-10H,1-6H2","pKaH1",9.36,20,"C=0.01M, trans-isomer","E3bg","Approximate","A42",,,"1,8-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6774","C1CNC2NCCCC2C1","InChI=1S/C8H16N2/c1-3-7-4-2-6-10-8(7)9-5-1/h7-10H,1-6H2","pKaH2",4.82,20,"C=0.01M, trans-isomer","E3bg","Approximate","A42",,,"1,8-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6775","c1cnc2c(c1)CCCN2","InChI=1S/C8H10N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1,3,5H,2,4,6H2,(H,9,10)","pKaH1",7.61,20,"C=6x10-5M, I=0.01","O5","Approximate","A42",,,"1,8-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6776","NNc1nncc2ccccc12","InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)","pKaH1",7.25,22,"I=0.1(KCl)","E3bg","Uncertain","F1",,,"phthalazine, 1-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","22+2", +"perrin_supp6776","NNc1nncc2ccccc12","InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)","pKaH2",2.9,22,"I=0.1(KCl)","E3bg","Uncertain","F1",,,"phthalazine, 1-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","22+2", +"perrin_supp6776","NNc1nncc2ccccc12","InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)","pKb",6.9,,"I=0.1(KCl)","E",,"E25",,,"phthalazine, 1-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"B",, +"perrin_supp6777","Cc1cc(O)nc2c1CCCO2","InChI=1S/C9H11NO2/c1-6-5-8(11)10-9-7(6)3-2-4-12-9/h5H,2-4H2,1H3,(H,10,11)","pKaH1",1.94,20,"C=10-4m, Ho scale, aq. H2SO4 solutions","O6","Approximate","S45a",,,"pyrano[2,3-b]pyridine, 3,4-dihydro-7-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6777","Cc1cc(O)nc2c1CCCO2","InChI=1S/C9H11NO2/c1-6-5-8(11)10-9-7(6)3-2-4-12-9/h5H,2-4H2,1H3,(H,10,11)","pKa1",10.17,20,"C=10-4M, I=0.01","O5","Approximate","S45a",,,"pyrano[2,3-b]pyridine, 3,4-dihydro-7-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6778","COc1cc(C)c2c(n1)OCCC2","InChI=1S/C10H13NO2/c1-7-6-9(12-2)11-10-8(7)4-3-5-13-10/h6H,3-5H2,1-2H3","pKaH1",3.04,20,"C=10-4M, I=0.01","O5","Approximate","S45a",,,"pyrano[2,3-b]pyridine, 3,4-dihydro-7-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6779","Cc1cc(=O)n(C)c2c1CCCO2","InChI=1S/C10H13NO2/c1-7-6-9(12)11(2)10-8(7)4-3-5-13-10/h6H,3-5H2,1-2H3","pKaH1",1.65,20,"C=10-4M, Ho scale, aq. H2SO4 solutions","O6","Approximate","S45a",,,"pyrano[2,3-b]pyridine, 3,4,7,8-tetrahydro-5,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6780","O=C1CC(=O)N2CCCCC2=N1","InChI=1S/C8H10N2O2/c11-7-5-8(12)10-4-2-1-3-6(10)9-7/h1-5H2","pKaH1",-0.24,23,,"O6","Uncertain","K13",,,"pyrido[1,2-a]pyrimidine-2,4-dione, 6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp6780","O=C1CC(=O)N2CCCCC2=N1","InChI=1S/C8H10N2O2/c11-7-5-8(12)10-4-2-1-3-6(10)9-7/h1-5H2","pKa1",7.07,23,,"O5","Uncertain","K13",,,"pyrido[1,2-a]pyrimidine-2,4-dione, 6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","23+1", +"perrin_supp6782","c1ccc2ncncc2c1","InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H","pKaH1",2.01,4.3,"true pK, from rapid-reaction measurements","O6","Approximate","B112",,,"Quinazoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6782","c1ccc2ncncc2c1","InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H","pKaH1",1.97,12.1,"true pK, from rapid-reaction measurements","O6","Approximate","B112",,,"Quinazoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6782","c1ccc2ncncc2c1","InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H","pKaH1",1.95,20,"true pK, from rapid-reaction measurements","O6","Approximate","B112",,,"Quinazoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6782","c1ccc2ncncc2c1","InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H","pKaH1",1.94,29.5,"true pK, from rapid-reaction measurements","O6","Approximate","B112",,,"Quinazoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6782","c1ccc2ncncc2c1","InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H","pKaH1(eq)",3.89,4.3,"equilibrium pK, cation covalently hydrated, I=0.01","O5","Approximate","B112",,,"Quinazoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6782","c1ccc2ncncc2c1","InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H","pKaH1(eq)",3.66,12.1,"equilibrium pK, cation covalently hydrated, I=0.01","O5","Approximate","B112",,,"Quinazoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6782","c1ccc2ncncc2c1","InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H","pKaH1(eq)",3.43,29.5,"equilibrium pK, cation covalently hydrated, I=0.01","O5","Approximate","B112",,,"Quinazoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6782","c1ccc2ncncc2c1","InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H","pKaH2",-4.51,20,"in aq. H2SO4 solutions","O6","Uncertain","B70",,,"Quinazoline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6783","Nc1ncc2ccccc2n1","InChI=1S/C8H7N3/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,10,11)","pKaH1",4.81,20,"I=0.01","O5","Approximate","A45",,,"quinazoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6784","COc1cccc2nc(N)ncc12","InChI=1S/C9H9N3O/c1-13-8-4-2-3-7-6(8)5-11-9(10)12-7/h2-5H,1H3,(H2,10,11,12)","pKaH1",4.83,20,"I=0.01","O5","Approximate","B77",,,"quinazoline, 2-amino-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6785","COc1ccc2nc(N)ncc2c1","InChI=1S/C9H9N3O/c1-13-7-2-3-8-6(4-7)5-11-9(10)12-8/h2-5H,1H3,(H2,10,11,12)","pKaH1",4.72,20,"I=0.01","O5","Approximate","B77",,,"quinazoline, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6786","COc1ccc2cnc(N)nc2c1","InChI=1S/C9H9N3O/c1-13-7-3-2-6-5-11-9(10)12-8(6)4-7/h2-5H,1H3,(H2,10,11,12)","pKaH1",5.01,20,"I=0.01","O5","Approximate","B77",,,"quinazoline, 2-amino-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6787","COc1cccc2cnc(N)nc12","InChI=1S/C9H9N3O/c1-13-7-4-2-3-6-5-11-9(10)12-8(6)7/h2-5H,1H3,(H2,10,11,12)","pKaH1",4.58,20,"I=0.01","O5","Approximate","B77",,,"quinazoline, 2-amino-8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6788","Cc1nc(N)nc2ccccc12","InChI=1S/C9H9N3/c1-6-7-4-2-3-5-8(7)12-9(10)11-6/h2-5H,1H3,(H2,10,11,12)","pKaH1",5.31,20,"I=0.01","O5","Approximate","A45",,,"quinazoline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6789","CC(C)(C)c1ncc2ccccc2n1","InChI=1S/C12H14N2/c1-12(2,3)11-13-8-9-6-4-5-7-10(9)14-11/h4-8H,1-3H3","pKaH1",4.12,20,"I=0.01, cation equilibrium pK, covalently hydrated","O5","Approximate","A45",,,"quinazoline, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6790","CC(C)(C)c1ncnc2ccccc12","InChI=1S/C12H14N2/c1-12(2,3)11-9-6-4-5-7-10(9)13-8-14-11/h4-8H,1-3H3","pKaH1",9.34,20,"C=0.005M","E3bg","Approximate","A44",,,"quinazoline, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6791","CC(C)(C)C1=Nc2ccccc2C(O)N1","InChI=1S/C12H16N2O/c1-12(2,3)11-13-9-7-5-4-6-8(9)10(15)14-11/h4-7,10,15H,1-3H3,(H,13,14)","pKaH1",8.38,4,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 2-t-butylquinazoline","O5","Approximate","A46",,,"quinazoline, 2-t-butyl-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6792","Cc1nc(C(C)(C)C)nc2ccccc12","InChI=1S/C13H16N2/c1-9-10-7-5-6-8-11(10)15-12(14-9)13(2,3)4/h5-8H,1-4H3","pKaH1",3.82,20,"I=0.01","O5","Approximate","A45",,,"quinazoline, 2-t-butyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6793","NC(=O)c1ncc2ccccc2n1","InChI=1S/C9H7N3O/c10-8(13)9-11-5-6-3-1-2-4-7(6)12-9/h1-5H,(H2,10,13)","pKaH1",0.53,20,"pK of “anhydrous” species",,,"B47",,,"quinazoline, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6794","NC(=O)c1ncnc2ccccc12","InChI=1S/C9H7N3O/c10-9(13)8-6-3-1-2-4-7(6)11-5-12-8/h1-5H,(H2,10,13)","pKaH1",0.5,20,"true pK, from rapid reaction measurements","O6","Approximate","B112",,,"quinazoline, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6794","NC(=O)c1ncnc2ccccc12","InChI=1S/C9H7N3O/c10-9(13)8-6-3-1-2-4-7(6)11-5-12-8/h1-5H,(H2,10,13)","pKaH1(eq)",3.35,20,"equilibrium pK, cation covalently hydrated","O5","Approximate","B112",,,"quinazoline, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6795","NC(=O)C1(O)NC=Nc2ccccc21","InChI=1S/C9H9N3O2/c10-8(13)9(14)6-3-1-2-4-7(6)11-5-12-9/h1-5,14H,(H2,10,13)(H,11,12)","pKaH1",6.88,20,"I=0.01, rapid-flow - method, neutral molecule reverts quickly to 4-carbamoylquinazoline","O5","Approximate","A46",,,"quinazoline, 4-carbamoyl-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6796","CC1=Nc2ccc(C)cc2C(O)(C(N)=O)N1","InChI=1S/C11H13N3O2/c1-6-3-4-9-8(5-6)11(16,10(12)15)14-7(2)13-9/h3-5,16H,1-2H3,(H2,12,15)(H,13,14)","pKaH1",7.77,20,"I=0.01, rapid-flow - method, neutral molecule reverts quickly to 4-carbamoyl-2,6-dimethylquinazoline","O5","Approximate","A46",,,"quinazoline, 4-carbamoyl-3,4-dihydro-4-hydroxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6797","CC1=Nc2ccccc2C(O)(C(N)=O)N1","InChI=1S/C10H11N3O2/c1-6-12-8-5-3-2-4-7(8)10(15,13-6)9(11)14/h2-5,15H,1H3,(H2,11,14)(H,12,13)","pKaH1",7.57,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 4-carbamoyl-2-methylquinazoline -","O5","Approximate","A46",,,"quinazoline, 4-carbamoyl-3,4-dihydro-4-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6798","Cc1ccc2nc(C)nc(C(N)=O)c2c1","InChI=1S/C11H11N3O/c1-6-3-4-9-8(5-6)10(11(12)15)14-7(2)13-9/h3-5H,1-2H3,(H2,12,15)","pKaH1",1.79,20,"true pK, from rapid-reaction measurements equilibrium pK, cation covalently hydrated","O6","Approximate","B112",,,"quinazoline, 4-carbamoyl-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6798","Cc1ccc2nc(C)nc(C(N)=O)c2c1","InChI=1S/C11H11N3O/c1-6-3-4-9-8(5-6)10(11(12)15)14-7(2)13-9/h3-5H,1-2H3,(H2,12,15)","pKaH1",4.16,20,"true pK, from rapid-reaction measurements equilibrium pK, cation covalently hydrated","O5","Approximate","B112",,,"quinazoline, 4-carbamoyl-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6799","CC1=Nc2ccc(F)cc2C(O)(C(N)=O)N1","InChI=1S/C10H10FN3O2/c1-5-13-8-3-2-6(11)4-7(8)10(16,14-5)9(12)15/h2-4,16H,1H3,(H2,12,15)(H,13,14)","pKaH1",7.13,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 4-carbamoyl-6-fluoro-2-methylquinazoline","O5","Approximate","A46",,,"quinazoline, 4-carbamoyl-6-fluoro-3,4-dihydro-4-hydroxy 2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6800","Cc1nc(C(N)=O)c2cc(F)ccc2n1","InChI=1S/C10H8FN3O/c1-5-13-8-3-2-6(11)4-7(8)9(14-5)10(12)15/h2-4H,1H3,(H2,12,15)","pKaH1",1.03,20,"true pK, from rapid-reaction measurements","O6","Approximate","B112",,,"quinazoline, 4-carbamoyl-6-fluoro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6800","Cc1nc(C(N)=O)c2cc(F)ccc2n1","InChI=1S/C10H8FN3O/c1-5-13-8-3-2-6(11)4-7(8)9(14-5)10(12)15/h2-4H,1H3,(H2,12,15)","pKaH1(eq)",4.13,20,"equilibrium pK, cation covalently hydrated","O5","Approximate","B112",,,"quinazoline, 4-carbamoyl-6-fluoro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6801","Cc1nc(C(N)=O)c2ccccc2n1","InChI=1S/C10H9N3O/c1-6-12-8-5-3-2-4-7(8)9(13-6)10(11)14/h2-5H,1H3,(H2,11,14)","pKaH1",1.57,20,"true pK, from rapid-reaction measurements","O6","Uncertain","B112",,,"quinazoline, 4-carbamoyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6801","Cc1nc(C(N)=O)c2ccccc2n1","InChI=1S/C10H9N3O/c1-6-12-8-5-3-2-4-7(8)9(13-6)10(11)14/h2-5H,1H3,(H2,11,14)","pKaH1(eq)",4.36,20,"equilibrium pK, cation covalently hydrated","O5","Approximate","B112",,,"quinazoline, 4-carbamoyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6802","O=C(O)c1ncnc2ccccc12","InChI=1S/C9H6N2O2/c12-9(13)8-6-3-1-2-4-7(6)10-5-11-8/h1-5H,(H,12,13)","pKaH1",3.4,20,"I=0.01, equilibrium pK, cation covalently hydrated","O5","Approximate","A46",,,"quinazoline, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6803","O=C(O)C1(O)NC=Nc2ccccc21","InChI=1S/C9H8N2O3/c12-8(13)9(14)6-3-1-2-4-7(6)10-5-11-9/h1-5,14H,(H,10,11)(H,12,13)","pKaH1",7.82,20,"I=0.01, rapid-flow method, species quickly reverts to 4-carboxyquinazoline","O5","Uncertain","A46",,,"quinazoline, 4-carboxy-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6804","Clc1ncc2ccccc2n1","InChI=1S/C8H5ClN2/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H","pKaH1",-1.6,20,,"O6","Uncertain","A45",,,"quinazoline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6805","OC1NC=Nc2cccc(Cl)c21","InChI=1S/C8H7ClN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4,8,12H,(H,10,11)","pKaH1",6.95,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 5-chloroquinazoline","O5","Approximate","A46",,,"quinazoline, 5-chloro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6806","OC1NC=Nc2ccc(Cl)cc21","InChI=1S/C8H7ClN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4,8,12H,(H,10,11)","pKaH1",7.15,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 6-chloroquinazoline","O5","Approximate","A46",,,"quinazoline, 6-chloro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6807","OC1NC=Nc2cc(Cl)ccc21","InChI=1S/C8H7ClN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4,8,12H,(H,10,11)","pKaH1",7,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-chloroquinazoline","O5","Approximate","A46",,,"quinazoline, 7-chloro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6808","OC1NC=Nc2c(Cl)cccc21","InChI=1S/C8H7ClN2O/c9-6-3-1-2-5-7(6)10-4-11-8(5)12/h1-4,8,12H,(H,10,11)","pKaH1",6.55,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 8-chloroquinazoline","O5","Approximate","A46",,,"quinazoline, 8-chloro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6809","ClCc1ncc2ccccc2n1","InChI=1S/C9H7ClN2/c10-5-9-11-6-7-3-1-2-4-8(7)12-9/h1-4,6H,5H2","pKaH1",1.81,20,"Ho scale, aq. HCl solutions","O6","Approximate","A45",,,"quinazoline, 2-chloromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6810","Cc1nc(Cl)nc2ccccc12","InChI=1S/C9H7ClN2/c1-6-7-4-2-3-5-8(7)12-9(10)11-6/h2-5H,1H3","pKaH1",-0.75,20,,"O6","Uncertain","A45",,,"quinazoline, 2-chloro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6811","N#Cc1ncc2ccccc2n1","InChI=1S/C9H5N3/c10-5-9-11-6-7-3-1-2-4-8(7)12-9/h1-4,6H","pKaH1",-2.56,20,"pK of “anhydrous” species",,,"B47",,,"quinazoline, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6812b","N1CNC[C@@H]2CCCC[C@@H]12","InChI=1S/C8H16N2/c1-2-4-8-7(3-1)5-9-6-10-8/h7-10H,1-6H2/t7-,8+/m0/s1","pKaH1",9.37,20,,"E3bg","Approximate","A43",,,"quinazoline, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6812b","N1CNC[C@@H]2CCCC[C@@H]12","InChI=1S/C8H16N2/c1-2-4-8-7(3-1)5-9-6-10-8/h7-10H,1-6H2/t7-,8+/m0/s1","pKaH2",2.7,20,,"E3bg","Approximate","A43",,,"quinazoline, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6812a","N1CNC[C@@H]2CCCC[C@H]12","InChI=1S/C8H16N2/c1-2-4-8-7(3-1)5-9-6-10-8/h7-10H,1-6H2/t7-,8-/m0/s1","pKaH1",9.31,20,,"E3bg","Approximate","A43",,,"quinazoline, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6812a","N1CNC[C@@H]2CCCC[C@H]12","InChI=1S/C8H16N2/c1-2-4-8-7(3-1)5-9-6-10-8/h7-10H,1-6H2/t7-,8-/m0/s1","pKaH2",2.85,20,,"E3bg","Approximate","A43",,,"quinazoline, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6813","Nc1nc(N)c2ccccc2n1","InChI=1S/C8H8N4/c9-7-5-3-1-2-4-6(5)11-8(10)12-7/h1-4H,(H4,9,10,11,12)","pKaH1",7.96,20,,"O5","Approximate","R25",,,"quinazoline, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6814","Nc1nc(N)c2c(Cl)ccc(Cl)c2n1","InChI=1S/C8H6Cl2N4/c9-3-1-2-4(10)6-5(3)7(11)14-8(12)13-6/h1-2H,(H4,11,12,13,14)","pKaH1",6.07,20,,"O5","Approximate","R25",,,"quinazoline, 2,4-diamino-5,8-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6815","CCc1cccc2c(N)nc(N)nc12","InChI=1S/C10H12N4/c1-2-6-4-3-5-7-8(6)13-10(12)14-9(7)11/h3-5H,2H2,1H3,(H4,11,12,13,14)","pKaH1",8.29,20,,"O5","Approximate","R25",,,"quinazoline, 2,4-diamino-8-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6816","ClC(Cl)c1ncc2ccccc2n1","InChI=1S/C9H6Cl2N2/c10-8(11)9-12-5-6-3-1-2-4-7(6)13-9/h1-5,8H","pKaH1",-0.87,20,,"O6","Uncertain","A45",,,"quinazoline, 2-dichloromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6817","Cc1nc(C(Cl)Cl)nc2ccccc12","InChI=1S/C10H8Cl2N2/c1-6-7-4-2-3-5-8(7)14-10(13-6)9(11)12/h2-5,9H,1H3","pKaH1",0.11,20,,"O6","Uncertain","A45",,,"quinazoline, 2-dichloromethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6818","CC1=Nc2ccc(C)cc2C(O)N1","InChI=1S/C10H12N2O/c1-6-3-4-9-8(5-6)10(13)12-7(2)11-9/h3-5,10,13H,1-2H3,(H,11,12)","pKaH1",8.65,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 2,6-dimethylquinazoline-","O5","Approximate","A46",,,"quinazoline, 3,4-dihydro-4-hydroxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6819","CC(C)C1=Nc2ccccc2C(O)N1","InChI=1S/C11H14N2O/c1-7(2)10-12-9-6-4-3-5-8(9)11(14)13-10/h3-7,11,14H,1-2H3,(H,12,13)","pKaH1",8.41,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to, 2-isopropylquinazoline","O5","Approximate","A46",,,"quinazoline, 3,4-dihydro-4-hydroxy-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6820","COc1cccc2c1C(O)NC=N2","InChI=1S/C9H10N2O2/c1-13-7-4-2-3-6-8(7)9(12)11-5-10-6/h2-5,9,12H,1H3,(H,10,11)","pKaH1",7.71,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 5-methoxyquinazoline","O5","Uncertain","A46",,,"quinazoline, 3,4-dihydro-4-hydroxy-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6821","COc1ccc2c(c1)C(O)NC=N2","InChI=1S/C9H10N2O2/c1-13-6-2-3-8-7(4-6)9(12)11-5-10-8/h2-5,9,12H,1H3,(H,10,11)","pKaH1",8.05,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 6-methoxyquinazoline","O5","Uncertain","A46",,,"quinazoline, 3,4-dihydro-4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6822","COc1ccc2c(c1)N=CNC2O","InChI=1S/C9H10N2O2/c1-13-6-2-3-7-8(4-6)10-5-11-9(7)12/h2-5,9,12H,1H3,(H,10,11)","pKaH1",7.35,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-methoxyquinazoline","O5","Approximate","A46",,,"quinazoline, 3,4-dihydro-4-hydroxy-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6823","COc1cccc2c1N=CNC2O","InChI=1S/C9H10N2O2/c1-13-7-4-2-3-6-8(7)10-5-11-9(6)12/h2-5,9,12H,1H3,(H,10,11)","pKaH1",7.82,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 8-methoxyquinazoline","O5","Approximate","A46",,,"quinazoline, 3,4-dihydro-4-hydroxy-8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6824","COc1ccc2c(c1)N=C(C)NC2O","InChI=1S/C10H12N2O2/c1-6-11-9-5-7(14-2)3-4-8(9)10(13)12-6/h3-5,10,13H,1-2H3,(H,11,12)","pKaH1",8.38,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-methoxy-2-methylquinazoline","O5","Approximate","A46",,,"quinazoline, 3,4-dihydro-4-hydroxy-7-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6825","CC1=Nc2ccccc2C(O)N1","InChI=1S/C9H10N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5,9,12H,1H3,(H,10,11)","pKaH1",8.31,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 2-methylquinazoline","O5","Uncertain","A46",,,"quinazoline, 3,4-dihydro-4-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6826","Cc1cccc2c1C(O)NC=N2","InChI=1S/C9H10N2O/c1-6-3-2-4-7-8(6)9(12)11-5-10-7/h2-5,9,12H,1H3,(H,10,11)","pKaH1",7.89,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 5-methylquinazoline","O5","Uncertain","A46",,,"quinazoline, 3,4-dihydro-4-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6827","Cc1ccc2c(c1)N=CNC2O","InChI=1S/C9H10N2O/c1-6-2-3-7-8(4-6)10-5-11-9(7)12/h2-5,9,12H,1H3,(H,10,11)","pKaH1",7.88,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-methylquinazoline","O5","Approximate","A46",,,"quinazoline, 3,4-dihydro-4-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6828","Cc1cccc2c1N=CNC2O","InChI=1S/C9H10N2O/c1-6-3-2-4-7-8(6)10-5-11-9(7)12/h2-5,9,12H,1H3,(H,10,11)","pKaH1",7.85,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 8-methylquinazoline","O5","Approximate","A46",,,"quinazoline, 3,4-dihydro-4-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6829","O=[N+]([O-])c1cccc2c1C(O)NC=N2","InChI=1S/C8H7N3O3/c12-8-7-5(9-4-10-8)2-1-3-6(7)11(13)14/h1-4,8,12H,(H,9,10)","pKaH1",6.43,20,"Measurements extrapolated to zero time, rapid-reaction technique","O5","Approximate","A40",,,"quinazoline, 3,4-dihydro-4-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6830","O=[N+]([O-])c1ccc2c(c1)C(O)NC=N2","InChI=1S/C8H7N3O3/c12-8-6-3-5(11(13)14)1-2-7(6)9-4-10-8/h1-4,8,12H,(H,9,10)","pKaH1",7.02,20,"Measurements extrapolated to zero time, rapid-reaction technique","O5","Approximate","A40",,,"quinazoline, 3,4-dihydro-4-hydroxy-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6831","O=[N+]([O-])c1ccc2c(c1)N=CNC2O","InChI=1S/C8H7N3O3/c12-8-6-2-1-5(11(13)14)3-7(6)9-4-10-8/h1-4,8,12H,(H,9,10)","pKaH1",6.15,20,"Measurements extrapolated to zero time, rapid-reaction technique","O5","Approximate","A40",,,"quinazoline, 3,4-dihydro-4-hydroxy-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6832","O=[N+]([O-])c1cccc2c1N=CNC2O","InChI=1S/C8H7N3O3/c12-8-5-2-1-3-6(11(13)14)7(5)9-4-10-8/h1-4,8,12H,(H,9,10)","pKaH1",6,20,"Measurements extrapolated to zero time, rapid-reaction - technique","O5","Approximate","A40",,,"quinazoline, 3,4-dihydro-4-hydroxy-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6833","OC1NC=Nc2cccc(C(F)(F)F)c21","InChI=1S/C9H7F3N2O/c10-9(11,12)5-2-1-3-6-7(5)8(15)14-4-13-6/h1-4,8,15H,(H,13,14)","pKaH1",6.9,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 5-trifluoromethylquinazoline","O5","Approximate","A46",,,"quinazoline, 3,4-dihydro-4-hydroxy-5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6834","OC1NC=Nc2ccc(C(F)(F)F)cc21","InChI=1S/C9H7F3N2O/c10-9(11,12)5-1-2-7-6(3-5)8(15)14-4-13-7/h1-4,8,15H,(H,13,14)","pKaH1",6.75,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 6-trifluoromethylquinazoline","O5","Approximate","A46",,,"quinazoline, 3,4-dihydro-4-hydroxy-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6835","OC1NC=Nc2cc(C(F)(F)F)ccc21","InChI=1S/C9H7F3N2O/c10-9(11,12)5-1-2-6-7(3-5)13-4-14-8(6)15/h1-4,8,15H,(H,13,14)","pKaH1",6.85,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-trifluoromethylquinazoline","O5","Approximate","A46",,,"quinazoline, 3,4-dihydro-4-hydroxy-7-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6836","OC1NC=Nc2c1cccc2C(F)(F)F","InChI=1S/C9H7F3N2O/c10-9(11,12)6-3-1-2-5-7(6)13-4-14-8(5)15/h1-4,8,15H,(H,13,14)","pKaH1",6,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 8-trifluoromethylquinazoline","O5","Approximate","A46",,,"quinazoline, 3,4-dihydro-4-hydroxy-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6837","CC1=Nc2ccc(C)cc2C(C)(O)N1","InChI=1S/C11H14N2O/c1-7-4-5-10-9(6-7)11(3,14)13-8(2)12-10/h4-6,14H,1-3H3,(H,12,13)","pKaH1",9.22,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 2,4,6-trimethylquinazoline","O5","Approximate","A46",,,"quinazoline, 3,4-dihydro-4-hydroxy-2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6838","COc1cccc2nc(=N)n(C)cc12","InChI=1S/C10H11N3O/c1-13-6-7-8(12-10(13)11)4-3-5-9(7)14-2/h3-6,11H,1-2H3","pKaH1",10.23,20,"Rapid-reaction measurements; neutral molecule unstable","O5","Approximate","B77",,,"quinazoline, 2,3-dihydro-2-imino-5-methoxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6839","COc1ccc2nc(=N)n(C)cc2c1","InChI=1S/C10H11N3O/c1-13-6-7-5-8(14-2)3-4-9(7)12-10(13)11/h3-6,11H,1-2H3","pKaH1",10.63,20,"I=0.01","O5","Approximate","B77",,,"quinazoline, 2,3-dihydro-2-imino-6-methoxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6840","COc1ccc2cn(C)c(=N)nc2c1","InChI=1S/C10H11N3O/c1-13-6-7-3-4-8(14-2)5-9(7)12-10(13)11/h3-6,11H,1-2H3","pKaH1",10.51,20,"I=0.01","O5","Approximate","B77",,,"quinazoline, 2,3-dihydro-2-imino-7-methoxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6841","Cn1cnc(=N)c2ccccc21","InChI=1S/C9H9N3/c1-12-6-11-9(10)7-4-2-3-5-8(7)12/h2-6,10H,1H3","pKaH1",11.15,20,"I=0.01","O5","Approximate","B77",,,"quinazoline, 1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6842","Cn1cc2ccccc2nc1=N","InChI=1S/C9H9N3/c1-12-6-7-4-2-3-5-8(7)11-9(12)10/h2-6,10H,1H3","pKaH1",10.26,20,"I=0.01","O5","Approximate","B77",,,"quinazoline, 2,3-dihydro-2-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6843","CC(C)C1NC=Nc2ccccc21","InChI=1S/C11H14N2/c1-8(2)11-9-5-3-4-6-10(9)12-7-13-11/h3-8,11H,1-2H3,(H,12,13)","pKaH1",9.16,20,"I=0.01","O5","Approximate","A44",,,"quinazoline, 3,4-dihydro-4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6844","Cc1ccc2nc(C)ncc2c1","InChI=1S/C10H10N2/c1-7-3-4-10-9(5-7)6-11-8(2)12-10/h3-6H,1-2H3","pKaH1",4.41,20,"I=0.01, equilibrium pK, cation covalently hydrated","O5","Approximate","A46",,,"quinazoline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6845","Cc1cccc2ncnc(C)c12","InChI=1S/C10H10N2/c1-7-4-3-5-9-10(7)8(2)11-6-12-9/h3-6H,1-2H3","pKaH1",4.11,20,"equilibrium pK, cation covalently hydrated","O5","Approximate","A44",,,"quinazoline, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6846","CN(C)c1ncc2ccccc2n1","InChI=1S/C10H11N3/c1-13(2)10-11-7-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3","pKaH1",5.2,20,"I=0.01","O5","Approximate","A45",,,"quinazoline, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6847","Cc1nc(N(C)C)nc2ccccc12","InChI=1S/C11H13N3/c1-8-9-6-4-5-7-10(9)13-11(12-8)14(2)3/h4-7H,1-3H3","pKaH1",6.08,20,"I=0.01","O5","Approximate","A45",,,"quinazoline, 2-dimethylamino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6848","CCc1ncc2ccccc2n1","InChI=1S/C10H10N2/c1-2-10-11-7-8-5-3-4-6-9(8)12-10/h3-7H,2H2,1H3","pKaH1",2.9,20,"true pK, from rapid-reaction measurements","O5","Approximate","B111",,,"quinazoline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6848","CCc1ncc2ccccc2n1","InChI=1S/C10H10N2/c1-2-10-11-7-8-5-3-4-6-9(8)12-10/h3-7H,2H2,1H3","pKaH1(eq)",4.5,20,"C=0.001M, equilibrium pK, cation covalently hydrated","E3bg","Approximate","A45",,,"quinazoline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6849","CCc1ncnc2ccccc12","InChI=1S/C10H10N2/c1-2-9-8-5-3-4-6-10(8)12-7-11-9/h3-7H,2H2,1H3","pKaH1",2.77,20,"true pK, from rapid-reaction measurements","O5","Approximate","B111",,,"quinazoline, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6849","CCc1ncnc2ccccc12","InChI=1S/C10H10N2/c1-2-9-8-5-3-4-6-10(8)12-7-11-9/h3-7H,2H2,1H3","pKaH1",3.02,20,"equilibrium pK, I=0.01","O5","Approximate","A44",,,"quinazoline, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6850","CCC1NC=Nc2ccccc21","InChI=1S/C10H12N2/c1-2-9-8-5-3-4-6-10(8)12-7-11-9/h3-7,9H,2H2,1H3,(H,11,12)","pKaH1",9.16,20,"I=0.01","O5","Approximate","A44",,,"quinazoline, 4-ethyl-3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6851","CCC1=Nc2ccccc2C(O)N1","InChI=1S/C10H12N2O/c1-2-9-11-8-6-4-3-5-7(8)10(13)12-9/h3-6,10,13H,2H2,1H3,(H,11,12)","pKaH1",8.41,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 2-ethylquinazoline","O5","Uncertain","A46",,,"quinazoline, 2-ethyl-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6852","CCSc1ccc2cncnc2c1","InChI=1S/C10H10N2S/c1-2-13-9-4-3-8-6-11-7-12-10(8)5-9/h3-7H,2H2,1H3","pKaH1",3.11,20,"I=0.01, equilibrium pK, cation covalently hydrated","O5","Approximate","A46",,,"quinazoline, 7-ethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6853","CCSc1ccc2c(c1)N=CNC2O","InChI=1S/C10H12N2OS/c1-2-14-7-3-4-8-9(5-7)11-6-12-10(8)13/h3-6,10,13H,2H2,1H3,(H,11,12)","pKaH1",7.47,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-ethylthioquinazoline","O5","Uncertain","A46",,,"quinazoline, 7-ethylthio-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6854","Fc1cccc2ncncc12","InChI=1S/C8H5FN2/c9-7-2-1-3-8-6(7)4-10-5-11-8/h1-5H","pKaH1",3.85,20,"I=0.01, equilibrium pK, cation covalently hydrated","O5","Approximate","A46",,,"quinazoline, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6855","Fc1ccc2ncncc2c1","InChI=1S/C8H5FN2/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-5H","pKaH1",3.42,20,"I=0.01, equilibrium pK, cation covalently hydrated","O5","Approximate","A46",,,"quinazoline, 6-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6856","Fc1ccc2cncnc2c1","InChI=1S/C8H5FN2/c9-7-2-1-6-4-10-5-11-8(6)3-7/h1-5H","pKaH1",3.1,20,"I=0.01, equilibrium pK, cation covalently hydrated","O5","Approximate","A46",,,"quinazoline, 7-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6857","OC1NC=Nc2cccc(F)c21","InChI=1S/C8H7FN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4,8,12H,(H,10,11)","pKaH1",6.9,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 5-fluoroquinazoline","O5","Approximate","A46",,,"quinazoline, 5-fluoro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6858","OC1NC=Nc2ccc(F)cc21","InChI=1S/C8H7FN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4,8,12H,(H,10,11)","pKaH1",7.23,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 6-fluoroquinazoline","O5","Approximate","A46",,,"quinazoline, 6-fluoro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6859","OC1NC=Nc2cc(F)ccc21","InChI=1S/C8H7FN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4,8,12H,(H,10,11)","pKaH1",7.11,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-fluoroquinazoline","O5","Approximate","A46",,,"quinazoline, 7-fluoro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6860","CC1=Nc2ccc(F)cc2C(O)N1","InChI=1S/C9H9FN2O/c1-5-11-8-3-2-6(10)4-7(8)9(13)12-5/h2-4,9,13H,1H3,(H,11,12)","pKaH1",8.06,20,"I=0.01.rapid-flow method, neutral molecule reverts quickly to, 6-fluoro-2-methylquinazoline","O5","Uncertain","A46",,,"quinazoline, 6-fluoro-3,4-dihydro-4-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6861","CC(C)c1ncc2ccccc2n1","InChI=1S/C11H12N2/c1-8(2)11-12-7-9-5-3-4-6-10(9)13-11/h3-8H,1-2H3","pKaH1",4.27,20,"C=0.0025M, equilibrium pK, cation covalently hydrated","E3bg","Approximate","A45",,,"quinazoline, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6862","CC(C)c1ncnc2ccccc12","InChI=1S/C11H12N2/c1-8(2)11-9-5-3-4-6-10(9)12-7-13-11/h3-8H,1-2H3","pKaH1",2.76,20,"true pK, from rapid-reaction - measurements","O5","Approximate","B111",,,"quinazoline, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6862","CC(C)c1ncnc2ccccc12","InChI=1S/C11H12N2/c1-8(2)11-9-5-3-4-6-10(9)12-7-13-11/h3-8H,1-2H3","pKaH1",3.01,20,"equilibrium pK","O5","Approximate","A44",,,"quinazoline, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6863","COc1ncc2ccccc2n1","InChI=1S/C9H8N2O/c1-12-9-10-6-7-4-2-3-5-8(7)11-9/h2-6H,1H3","pKaH1",1.6,20,"Ho scale, aq. HCl solutions","O6","Approximate","A45",,,"quinazoline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6864","COc1cccc2ncncc12","InChI=1S/C9H8N2O/c1-12-9-4-2-3-8-7(9)5-10-6-11-8/h2-6H,1H3","pKaH1",2.32,20,"true pK, from rapid-reaction measurements","O5","Approximate","B111",,,"quinazoline, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6865","COc1ccc2ncncc2c1","InChI=1S/C9H8N2O/c1-12-8-2-3-9-7(4-8)5-10-6-11-9/h2-6H,1H3","pKaH1",2.1,20,"true pK, from rapid-reaction measurements","O5","Uncertain","B111",,,"quinazoline, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6866","COc1ccc2cncnc2c1","InChI=1S/C9H8N2O/c1-12-8-3-2-7-5-10-6-11-9(7)4-8/h2-6H,1H3","pKaH1",2.81,20,"true pK, from rapid-reaction measurements","O5","Approximate","B111",,,"quinazoline, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6867","COc1cccc2cncnc12","InChI=1S/C9H8N2O/c1-12-8-4-2-3-7-5-10-6-11-9(7)8/h2-6H,1H3","pKaH1",1.93,20,"true pK, from rapid-reaction measurements","O5","Uncertain","B111",,,"quinazoline, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6867","COc1cccc2cncnc12","InChI=1S/C9H8N2O/c1-12-8-4-2-3-7-5-10-6-11-9(7)8/h2-6H,1H3","pKaH1",3.51,20,"equilibrium pK, cation covalently hydrated","E3bg","Approximate","A46",,,"quinazoline, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6868","COc1nc(C)c2ccccc2n1","InChI=1S/C10H10N2O/c1-7-8-5-3-4-6-9(8)12-10(11-7)13-2/h3-6H,1-2H3","pKaH1",2.27,20,"I=0.01","O5","Approximate","A45",,,"quinazoline, 2-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6869","COc1ccc2cncnc2c1C","InChI=1S/C10H10N2O/c1-7-9(13-2)4-3-8-5-11-6-12-10(7)8/h3-6H,1-2H3","pKaH1",3.78,20,"I=0.01, equilibrium pK, cation covalently hydrated","O5","Approximate","A46",,,"quinazoline, 7-methoxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6870","CNc1ncc2cc(OC)ccc2n1","InChI=1S/C10H11N3O/c1-11-10-12-6-7-5-8(14-2)3-4-9(7)13-10/h3-6H,1-2H3,(H,11,12,13)","pKaH1",4.93,20,"I=0.01","O5","Approximate","B77",,,"quinazoline, 6-methoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6871","Cc1ncc2ccccc2n1","InChI=1S/C9H8N2/c1-7-10-6-8-4-2-3-5-9(8)11-7/h2-6H,1H3","pKaH1",2.95,20,"true pK, from rapid-reaction - measurements","O5","Uncertain","B112",,,"quinazoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6871","Cc1ncc2ccccc2n1","InChI=1S/C9H8N2/c1-7-10-6-8-4-2-3-5-9(8)11-7/h2-6H,1H3","pKaH1",4.52,20,"C=0.001M, equilibrium pK, cation covalently hydrated","E3bg","Approximate","A46",,,"quinazoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6872","Cc1ncnc2ccccc12","InChI=1S/C9H8N2/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-6H,1H3","pKaH1",2.75,20,"true pK, from rapid-reaction measurements","O5","Uncertain","B111",,,"quinazoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6872","Cc1ncnc2ccccc12","InChI=1S/C9H8N2/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-6H,1H3","pKaH1",2.78,20,"I=0.01, equilibrium pK, cation covalently hydrated","O5","Approximate","A44",,,"quinazoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6873","Cc1cccc2ncncc12","InChI=1S/C9H8N2/c1-7-3-2-4-9-8(7)5-10-6-11-9/h2-6H,1H3","pKaH1",2.26,20,"true pK, from rapid-reaction measurements","O5","Uncertain","B111",,,"quinazoline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6874","Cc1ccc2ncncc2c1","InChI=1S/C9H8N2/c1-7-2-3-9-8(4-7)5-10-6-11-9/h2-6H,1H3","pKaH1",2.13,20,"true pK, from rapid-reaction measurements","O5","Approximate","B111",,,"quinazoline, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6875","Cc1ccc2cncnc2c1","InChI=1S/C9H8N2/c1-7-2-3-8-5-10-6-11-9(8)4-7/h2-6H,1H3","pKaH1",2.49,20,"true pK, from rapid-reaction measurements","O5","Uncertain","B111",,,"quinazoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6876","Cc1cccc2cncnc12","InChI=1S/C9H8N2/c1-7-3-2-4-8-5-10-6-11-9(7)8/h2-6H,1H3","pKaH1",2.12,20,"true pK, from rapid-reaction measurements","O5","Uncertain","B111",,,"quinazoline, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6877","CNc1ncc2ccccc2n1","InChI=1S/C9H9N3/c1-10-9-11-6-7-4-2-3-5-8(7)12-9/h2-6H,1H3,(H,10,11,12)","pKaH1",4.97,20,"I=0.01","O5","Approximate","A45",,,"quinazoline, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6878","CNc1nc(C)c2ccccc2n1","InChI=1S/C10H11N3/c1-7-8-5-3-4-6-9(8)13-10(11-2)12-7/h3-6H,1-2H3,(H,11,12,13)","pKaH1",5.43,20,"I=0.01","O5","Approximate","A45",,,"quinazoline, 4-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6879","CSc1nc(C)c2ccccc2n1","InChI=1S/C10H10N2S/c1-7-8-5-3-4-6-9(8)12-10(11-7)13-2/h3-6H,1-2H3","pKaH1",1.85,20,"I=0.01","O6","Approximate","A45",,,"quinazoline, 4-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6880","Cc1nc(C(F)(F)F)nc2ccccc12","InChI=1S/C10H7F3N2/c1-6-7-4-2-3-5-8(7)15-9(14-6)10(11,12)13/h2-5H,1H3","pKaH1",-1.75,20,"I=0.01","O6","Uncertain","A45",,,"quinazoline, 4-methyl-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6881","c1ncc2c(n1)CCCC2","InChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-9-6-10-8/h5-6H,1-4H2","pKaH1",2.75,20,"I=0.01","O5","Approximate","A43",,,"quinazoline, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp6882","FC(F)(F)c1ncc2ccccc2n1","InChI=1S/C9H5F3N2/c10-9(11,12)8-13-5-6-3-1-2-4-7(6)14-8/h1-5H","pKaH1",-2.23,20,,"O6","Uncertain","A45",,,"quinazoline, 2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6883","FC(F)(F)c1cccc2ncncc12","InChI=1S/C9H5F3N2/c10-9(11,12)7-2-1-3-8-6(7)4-13-5-14-8/h1-5H","pKaH1",3.2,20,"I=0.01, , equilibrium pK, cation covalently hydrated","O5","Approximate","A46",,,"quinazoline, 5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6884","FC(F)(F)c1ccc2ncncc2c1","InChI=1S/C9H5F3N2/c10-9(11,12)7-1-2-8-6(3-7)4-13-5-14-8/h1-5H","pKaH1",3.96,20,"I=0.01, , equilibrium pK, cation covalently hydrated","O5","Approximate","A46",,,"quinazoline, 6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6885","FC(F)(F)c1ccc2cncnc2c1","InChI=1S/C9H5F3N2/c10-9(11,12)7-2-1-6-4-13-5-14-8(6)3-7/h1-5H","pKaH1",3.9,20,"I=0.01, , equilibrium pK, cation covalently hydrated","O5","Approximate","A46",,,"quinazoline, 7-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6886","FC(F)(F)c1cccc2cncnc12","InChI=1S/C9H5F3N2/c10-9(11,12)7-3-1-2-6-4-13-5-14-8(6)7/h1-5H","pKaH1",2.38,20,"I=0.01, , equilibrium pK, cation covalently hydrated","O5","Approximate","A46",,,"quinazoline, 8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6887","Cc1nc(C)c2c(C)cccc2n1","InChI=1S/C11H12N2/c1-7-5-4-6-10-11(7)8(2)12-9(3)13-10/h4-6H,1-3H3","pKaH1",4.7,20,"equilibrium pK, cation covalently hydrated","O5","Approximate","A44",,,"quinazoline, 2,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6888","COc1ccc2nc(N)[n+]([O-])cc2c1","InChI=1S/C9H9N3O2/c1-14-7-2-3-8-6(4-7)5-12(13)9(10)11-8/h2-5H,1H3,(H2,10,11)","pKaH1",1.23,,,"O","Uncertain","B75",,,"quinazoline-3-oxide, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6889","c1ccc2nccnc2c1","InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H","pKaH2",-5.52,20,"In aq. H2SO4 solutions","O6","Uncertain","B70",," For pK values of quinoxaline derivatives in dioxan-water mixtures, see ref. O2","Quinoxaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6889","c1ccc2nccnc2c1","InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H","pKaH1",2.08,25,"In aq. H2SO4 solutions, C=8.10-5M","O6","Approximate","V8",," For pK values of quinoxaline derivatives in dioxan-water mixtures, see ref. O2","Quinoxaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6889","c1ccc2nccnc2c1","InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H","pKaH2",-5.8,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","I9",," For pK values of quinoxaline derivatives in dioxan-water mixtures, see ref. O2","Quinoxaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","20+1","H2SO4" +"perrin_supp6890","CC(=O)Cc1nc2ccccc2n(C)c1=O","InChI=1S/C12H12N2O2/c1-8(15)7-10-12(16)14(2)11-6-4-3-5-9(11)13-10/h3-6H,7H2,1-2H3","pKaH1",-0.88,20,"Ho scale","O6","Uncertain","B25",,,"quinoxaline, 3-acetonyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6891","Cc1nc2cccc(N)c2nc1C","InChI=1S/C10H11N3/c1-6-7(2)13-10-8(11)4-3-5-9(10)12-6/h3-5H,11H2,1-2H3","pKaH1",3.27,25,"In aq. H2SO4 solutions","O5","Approximate","V5",,,"quinoxaline, 5-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6891","Cc1nc2cccc(N)c2nc1C","InChI=1S/C10H11N3/c1-6-7(2)13-10-8(11)4-3-5-9(10)12-6/h3-5H,11H2,1-2H3","pKaH2",0.16,25,"In aq. H2SO4 solutions","O6","Uncertain","V5",,,"quinoxaline, 5-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6892","Cc1nc2ccc(N)cc2nc1C","InChI=1S/C10H11N3/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,11H2,1-2H3","pKaH1",3.44,25,"C=1.5x10-4M, in aq. H2SO4 solutions","O6","Approximate","V8",,,"quinoxaline, 6-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6892","Cc1nc2ccc(N)cc2nc1C","InChI=1S/C10H11N3/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,11H2,1-2H3","pKaH2",0.02,25,"In aq. H2SO4 solutions","O6","Uncertain","V5",,,"quinoxaline, 6-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6892","Cc1nc2ccc(N)cc2nc1C","InChI=1S/C10H11N3/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,11H2,1-2H3","pKaH3",-5.1,25,"In aq. H2SO4 solutions","O6","Uncertain","V5",,,"quinoxaline, 6-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6893","Cc1cnc2c(N)cccc2n1","InChI=1S/C9H9N3/c1-6-5-11-9-7(10)3-2-4-8(9)12-6/h2-5H,10H2,1H3","pKaH1",2.95,25,"In aq. H2SO4 solutions","O5","Approximate","V5",,,"quinoxaline, 5-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6893","Cc1cnc2c(N)cccc2n1","InChI=1S/C9H9N3/c1-6-5-11-9-7(10)3-2-4-8(9)12-6/h2-5H,10H2,1H3","pKaH2",-0.63,25,"In aq. H2SO4 solutions","O6","Uncertain","V5",,,"quinoxaline, 5-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6894","Cc1cnc2cc(N)ccc2n1","InChI=1S/C9H9N3/c1-6-5-11-9-4-7(10)2-3-8(9)12-6/h2-5H,10H2,1H3","pKaH1",2.86,25,"In aq. H2SO4 solutions","O5","Approximate","V5",,,"quinoxaline, 6-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6894","Cc1cnc2cc(N)ccc2n1","InChI=1S/C9H9N3/c1-6-5-11-9-4-7(10)2-3-8(9)12-6/h2-5H,10H2,1H3","pKaH2",-0.41,25,"In aq. H2SO4 solutions","O6","Uncertain","V5",,,"quinoxaline, 6-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6894","Cc1cnc2cc(N)ccc2n1","InChI=1S/C9H9N3/c1-6-5-11-9-4-7(10)2-3-8(9)12-6/h2-5H,10H2,1H3","pKaH3",-5.75,25,"In aq. H2SO4 solutions","O6","Uncertain","V5",,,"quinoxaline, 6-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6895","Cc1cnc2ccc(N)cc2n1","InChI=1S/C9H9N3/c1-6-5-11-8-3-2-7(10)4-9(8)12-6/h2-5H,10H2,1H3","pKaH1",3.3,25,"In aq. H2SO4 solutions","O5","Approximate","V5",,,"quinoxaline, 7-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6895","Cc1cnc2ccc(N)cc2n1","InChI=1S/C9H9N3/c1-6-5-11-8-3-2-7(10)4-9(8)12-6/h2-5H,10H2,1H3","pKaH2",-1.15,25,"In aq. H2SO4 solutions","O6","Uncertain","V5",,,"quinoxaline, 7-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6895","Cc1cnc2ccc(N)cc2n1","InChI=1S/C9H9N3/c1-6-5-11-8-3-2-7(10)4-9(8)12-6/h2-5H,10H2,1H3","pKaH3",-5.17,25,"In aq. H2SO4 solutions","O6","Uncertain","V5",,,"quinoxaline, 7-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6896","Cc1cnc2cccc(N)c2n1","InChI=1S/C9H9N3/c1-6-5-11-8-4-2-3-7(10)9(8)12-6/h2-5H,10H2,1H3","pKaH1",2.73,25,"In aq. H2SO4 solutions","O5","Approximate","V5",,,"quinoxaline, 8-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6896","Cc1cnc2cccc(N)c2n1","InChI=1S/C9H9N3/c1-6-5-11-8-4-2-3-7(10)9(8)12-6/h2-5H,10H2,1H3","pKaH2",-0.29,25,"In aq. H2SO4 solutions","O6","Uncertain","V5",,,"quinoxaline, 8-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6897","Cc1nc2ccc(Br)cc2nc1C","InChI=1S/C10H9BrN2/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,1-2H3","pKaH1",1.22,25,"C=4x10-5M in aq. H2SO4 solutions","O6","Approximate","V8",,,"quinoxaline, 6-bromo-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6898","Cc1nc2ccc(C(=O)O)cc2nc1C","InChI=1S/C11H10N2O2/c1-6-7(2)13-10-5-8(11(14)15)3-4-9(10)12-6/h3-5H,1-2H3,(H,14,15)","pKaH2",-4.3,25,"H+ function, aq. H2SO4 solutions","O6","Uncertain","V7",,,"quinoxaline, 6-carboxy-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6898","Cc1nc2ccc(C(=O)O)cc2nc1C","InChI=1S/C11H10N2O2/c1-6-7(2)13-10-5-8(11(14)15)3-4-9(10)12-6/h3-5H,1-2H3,(H,14,15)","pKaH1",1.05,25,"C=5x10-5M, in aq. H2SO4 solutions","O6","Approximate","V8",,,"quinoxaline, 6-carboxy-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6899","Cc1nc2ccc(Cl)cc2nc1C","InChI=1S/C10H9ClN2/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,1-2H3","pKaH1",1.29,25,"C=5x10-5M, in aq. H2SO4 solutions","O6","Approximate","V8",,,"quinoxaline, 6-chloro-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6900","Cc1nc2ccc(C#N)cc2nc1C","InChI=1S/C11H9N3/c1-7-8(2)14-11-5-9(6-12)3-4-10(11)13-7/h3-5H,1-2H3","pKaH2",-4.92,25,"H+ functions, aq. H2SO4 solutions","O6","Uncertain","V7",,,"quinoxaline, 6-cyano-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6900","Cc1nc2ccc(C#N)cc2nc1C","InChI=1S/C11H9N3/c1-7-8(2)14-11-5-9(6-12)3-4-10(11)13-7/h3-5H,1-2H3","pKaH1",0.41,25,"C=6x10-5M, in aq. H2SO4 solutions","O6","Approximate","V8",,,"quinoxaline, 6-cyano-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6901","Cc1nc2ccccc2nc1C","InChI=1S/C10H10N2/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h3-6H,1-2H3","pKaH2",-3.84,25,"H+ function, aq. H2SO4 solutions","O6","Uncertain","V7",,,"quinoxaline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6902","COc1ccc2nc(C)c(C)nc2c1","InChI=1S/C11H12N2O/c1-7-8(2)13-11-6-9(14-3)4-5-10(11)12-7/h4-6H,1-3H3","pKaH1",2.45,25,"C=6x10-5M in aq. H2SO4 solutions","O6","Approximate","V8",,,"quinoxaline, 2,3-dimethyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6903","Cc1nc2ccc([N+](=O)[O-])cc2nc1C","InChI=1S/C10H9N3O2/c1-6-7(2)12-10-5-8(13(14)15)3-4-9(10)11-6/h3-5H,1-2H3","pKaH2",-5.02,25,"H+ function, aq. H2SO4 solutions","O6","Uncertain","V7",,,"quinoxaline, 2,3-dimethyl-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6903","Cc1nc2ccc([N+](=O)[O-])cc2nc1C","InChI=1S/C10H9N3O2/c1-6-7(2)12-10-5-8(13(14)15)3-4-9(10)11-6/h3-5H,1-2H3","pKaH1",0.07,25,"C=5x10-5M. in aq. H2SO4 solutions","O6","Uncertain","V8",,,"quinoxaline, 2,3-dimethyl-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6904","CCOc1ccc2nc(C)c(C)nc2c1","InChI=1S/C12H14N2O/c1-4-15-10-5-6-11-12(7-10)14-9(3)8(2)13-11/h5-7H,4H2,1-3H3","pKaH1",2.48,25,"C=5x10-5M, in aq. H2SO4 solutions","O6","Approximate","V8",,,"quinoxaline, 6-ethoxy-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6905","Cc1nc2ccc(F)cc2nc1C","InChI=1S/C10H9FN2/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,1-2H3","pKaH1",1.48,25,"C=5x10-5M. in aq. H2SO4 solutions","O6","Approximate","V8",,,"quinoxaline, 6-fluoro-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6906","Cc1nc2ccc(I)cc2nc1C","InChI=1S/C10H9IN2/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,1-2H3","pKaH1",1.34,25,"C=5x10-5M, in aq. H2SO4 solutions","O6","Approximate","V8",,,"quinoxaline, 6-iodo-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6907","CS(=O)c1cnc2ccccc2n1","InChI=1S/C9H8N2OS/c1-13(12)9-6-10-7-4-2-3-5-8(7)11-9/h2-6H,1H3","pKaH1",-1.36,20,"C=2.5x10-5M, Ho scale","O6","Uncertain","B23",,,"quinoxaline, 2-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6908","CS(=O)(=O)c1cnc2ccccc2n1","InChI=1S/C9H8N2O2S/c1-14(12,13)9-6-10-7-4-2-3-5-8(7)11-9/h2-6H,1H3","pKaH1",-1.66,20,"C=2x10-5M, Ho scale","O6","Uncertain","B22",,,"quinoxaline, 2-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6909","Cc1ccc2nc(C)c(C)nc2c1","InChI=1S/C11H12N2/c1-7-4-5-10-11(6-7)13-9(3)8(2)12-10/h4-6H,1-3H3","pKaH2",-3.45,25,"H+function, aq. H2SO4 solutions","O6","Uncertain","V7",,,"quinoxaline, 2,3,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6909","Cc1ccc2nc(C)c(C)nc2c1","InChI=1S/C11H12N2/c1-7-4-5-10-11(6-7)13-9(3)8(2)12-10/h4-6H,1-3H3","pKaH1",2.41,25,"C=8x10-5M, in aq. H2SO4 solutions","O6","Approximate","V8",,,"quinoxaline, 2,3,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6910","Nc1nc2c(o1)CCCC2","InChI=1S/C7H10N2O/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2,(H2,8,9)","pKaH1",5.78,21,"I=0.11","E","Uncertain","N4",,,"4,5-Tetramethyleneoxazole, 2-amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6911","CN=c1oc2c(n1C)CCCC2","InChI=1S/C9H14N2O/c1-10-9-11(2)7-5-3-4-6-8(7)12-9/h3-6H2,1-2H3","pKaH1",10.27,21,"I=0.11","E","Uncertain","N4",,,"4,5-Tetramethyleneoxazole, 2,3-dihydro-3-methyl-2-methylimino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6912","CN(C)c1nc2c(o1)CCCC2","InChI=1S/C9H14N2O/c1-11(2)9-10-7-5-3-4-6-8(7)12-9/h3-6H2,1-2H3","pKaH1",5.9,21,"I=0.11","E","Uncertain","N4",,,"4,5-Tetramethyleneoxazole, 2-dimethylamino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6913","Nc1nc2c(s1)CCCC2","InChI=1S/C7H10N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2,(H2,8,9)","pKaH1",6.11,21,"I=0.11","E","Uncertain","N4",,,"4,5-Tetramethylenethiazole, 2-amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6914","CN=c1sc2c(n1C)CCCC2","InChI=1S/C9H14N2S/c1-10-9-11(2)7-5-3-4-6-8(7)12-9/h3-6H2,1-2H3","pKaH1",10,21,"I=0.11","E","Uncertain","N4",,,"4,5-Tetramethylenethiazole, 2,3-dihydro-3-methyl-2-methylimino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6915","CN(C)c1nc2c(s1)CCCC2","InChI=1S/C9H14N2S/c1-11(2)9-10-7-5-3-4-6-8(7)12-9/h3-6H2,1-2H3","pKaH1",6.17,21,"I=0.11","E","Uncertain","N4",,,"4,5-Tetramethylenethiazole, 2-dimethylamino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp6916","Oc1scc2c1CCCN2","InChI=1S/C7H9NOS/c9-7-5-2-1-3-8-6(5)4-10-7/h4,8-9H,1-3H2","pKaH1",0.69,20,"C=10-40. Ho scale, aq. H2SO4 solutions","O6","Approximate","S45b",,,"thieno[3,4-b]pyridine, 1,3-dihydro-5-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6916","Oc1scc2c1CCCN2","InChI=1S/C7H9NOS/c9-7-5-2-1-3-8-6(5)4-10-7/h4,8-9H,1-3H2","pKa1",10.68,20,"C=10-4M, I=0.01","O5","Approximate","S45b",,,"thieno[3,4-b]pyridine, 1,3-dihydro-5-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp6917","COc1scc2c1CCCN2","InChI=1S/C8H11NOS/c1-10-8-6-3-2-4-9-7(6)5-11-8/h5,9H,2-4H2,1H3","pKaH1",2.26,20,"C=10-4M, I=0.01","O5","Approximate","S45b",,,"thieno[3,4-b]pyridine, 1,3-dihydro-5-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6918","CC1CCNC2=CSC(=O)C21","InChI=1S/C8H11NOS/c1-5-2-3-9-6-4-11-8(10)7(5)6/h4-5,7,9H,2-3H2,1H3","pKaH1",0.26,20,"C=10-4M, Ho scale, aq. H2SO4 solutions","O6","Uncertain","S45b",,,"thieno[3,4-b]pyridine, 1,3,3,4-tetrahydro-4-methyl-5-oxo-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6919","O=S1(=O)C=C2NCCCC2=C1O","InChI=1S/C7H9NO3S/c9-7-5-2-1-3-8-6(5)4-12(7,10)11/h4,8-9H,1-3H2","pKaH1",-0.4,20,"C=10-4M, Ho scale, aq. H2SO4 solutions","O6","Uncertain","S45b",,,"thieno[3,4-b]pyridine, S,S-dioxide, 1,3-dihydro-5-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6919","O=S1(=O)C=C2NCCCC2=C1O","InChI=1S/C7H9NO3S/c9-7-5-2-1-3-8-6(5)4-12(7,10)11/h4,8-9H,1-3H2","pKa1",8.99,20,"C=10-4M, I=0.01","O5","Approximate","S45b",,,"thieno[3,4-b]pyridine, S,S-dioxide, 1,3-dihydro-5-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp6920","COC1=C2CCCNC2=CS1(=O)=O","InChI=1S/C8H11NO3S/c1-12-8-6-3-2-4-9-7(6)5-13(8,10)11/h5,9H,2-4H2,1H3","pKaH1",0.09,20,"C=10-4M, Ho scale, aq. H2SO4 solutions","O6","Approximate","S45b",,,"thieno[3,4-b]pyridine, S,S-dioxide, 1,3-dihydro-5-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6921","CC1CCNC2=CS(=O)(=O)C(=O)C21","InChI=1S/C8H11NO3S/c1-5-2-3-9-6-4-13(11,12)8(10)7(5)6/h4-5,7,9H,2-3H2,1H3","pKaH1",-0.94,20,"C=10-4M, Ho scale, aq. H2SO4 solutions","O6","Uncertain","S45b",,,"thieno[3,4-b]pyridine, S,S-dioxide, 1,3,4,5-tetrahydro-4-methyl-5-oxo-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp6922","C1CN2CCN1CC2","InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2","pKaH1",8.82,25,"I=0.1, ""mixed"" constants","E3bg","Approximate","P6",,,"Triethylenediamine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6922","C1CN2CCN1CC2","InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2","pKaH2",2.97,25,"I=0.1, ""mixed"" constants","E3bg","Approximate","P6",,,"Triethylenediamine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6923","COc1ccc2c(c1)C=NOC=N2","InChI=1S/C9H8N2O2/c1-12-8-2-3-9-7(4-8)5-11-13-6-10-9/h2-6H,1H3","pKaH1",1.44,,,"O","Uncertain","B75",,,"3,1,4-Benzoxadiazepine, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6924","C1CCN2CCNC2=NC1","InChI=1S/C7H13N3/c1-2-5-10-6-4-9-7(10)8-3-1/h1-6H2,(H,8,9)","pKaH1",11.26,30.5,"C=0.01M, free base","E3bg","Uncertain","M5",,,"3H-Imidazo[1,2-a]-1,3-diazepine, 1,2,5,6,7,8-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6925","C1CN2CCNC2=N1","InChI=1S/C5H9N3/c1-3-8-4-2-7-5(8)6-1/h1-4H2,(H,6,7)","pKaH1",10.6,30.5,"C=0.01M, free base","E3bg","Uncertain","M5",,,"1H-Imidazo[1,2-a]imidazole, 2,3,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6926","O=C1CNC2=NCCN12","InChI=1S/C5H7N3O/c9-4-3-7-5-6-1-2-8(4)5/h1-3H2,(H,6,7)","pKaH1",6.82,30.5,"C=0.01M, free base","E3bg","Approximate","M5",,,"1H-Imidazo[1,2-a]imidazole, 2,3,5,6-tetrahydro-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6927","O=c1nccc2n1CCN2CCO","InChI=1S/C8H11N3O2/c12-6-5-10-3-4-11-7(10)1-2-9-8(11)13/h1-2,12H,3-6H2","pKaH1",6.84,"not_stated","C=0.001M","E3bg","Uncertain","N3",,,"imidazolidino[1,2-c]pyrimidine, 1-(2-hydroxy)ethyl-5-oxo-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6928","Nc1nccn2cncc12","InChI=1S/C6H6N4/c7-6-5-3-8-4-10(5)2-1-9-6/h1-4H,(H2,7,9)","pKaH1",6.55,20,"C=8x10-5M","O5","Approximate","A21",,,"imidazo[1,5-a]pyrazine, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6929","Nc1nccn2c(S)ncc12","InChI=1S/C6H6N4S/c7-5-4-3-9-6(11)10(4)2-1-8-5/h1-3H,(H2,7,8)(H,9,11)","pKaH1",5.66,20,"C=10-4M(pk1), 3x10-5M(pk2)","O5","Approximate","A21",,,"imidazo[1,5-a]pyrazine, 8-amino-3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6929","Nc1nccn2c(S)ncc12","InChI=1S/C6H6N4S/c7-5-4-3-9-6(11)10(4)2-1-8-5/h1-3H,(H2,7,8)(H,9,11)","pKa1",8.74,20,"C=10-4M(pk1), 3x10-5M(pk2)","O5","Approximate","A21",,,"imidazo[1,5-a]pyrazine, 8-amino-3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6930","Cn1cnc2ncccc21","InChI=1S/C7H7N3/c1-10-5-9-7-6(10)3-2-4-8-7/h2-5H,1H3","pKaH1",4.1,,"Insufficient details","O5","Uncertain","M19",,,"1H-Imidazo[4,5-b]pyridine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6931","Clc1nccc2[nH]cnc12","InChI=1S/C6H4ClN3/c7-6-5-4(1-2-8-6)9-3-10-5/h1-3H,(H,9,10)","pKaH1",2.2,20,"C=4x10-5M, I=0.01","O5","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6931","Clc1nccc2[nH]cnc12","InChI=1S/C6H4ClN3/c7-6-5-4(1-2-8-6)9-3-10-5/h1-3H,(H,9,10)","pKa1",9.83,20,"C=4x10-5M, I=0.01","O5","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp6932","Clc1cc2[nH]cnc2cn1","InChI=1S/C6H4ClN3/c7-6-1-4-5(2-8-6)10-3-9-4/h1-3H,(H,9,10)","pKaH1",2.7,20,"C=8x10-5M, I=0.01","O5","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6932","Clc1cc2[nH]cnc2cn1","InChI=1S/C6H4ClN3/c7-6-1-4-5(2-8-6)10-3-9-4/h1-3H,(H,9,10)","pKa1",10.19,20,"C=8x10-5M, I=0.01","O5","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6933","Oc1nc2cnc(Cl)cc2[nH]1","InChI=1S/C6H4ClN3O/c7-5-1-3-4(2-8-5)10-6(11)9-3/h1-2H,(H2,9,10,11)","pKaH1",1.77,20,"C=8x10-5M, Ho function","O6","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6933","Oc1nc2cnc(Cl)cc2[nH]1","InChI=1S/C6H4ClN3O/c7-5-1-3-4(2-8-5)10-6(11)9-3/h1-2H,(H2,9,10,11)","pKa1",9.48,20,"C=4x10-5M, I=0.01","O5","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20 (assumed)", +"perrin_supp6933","Oc1nc2cnc(Cl)cc2[nH]1","InChI=1S/C6H4ClN3O/c7-5-1-3-4(2-8-5)10-6(11)9-3/h1-2H,(H2,9,10,11)","pKa2",14.36,20,"C=8x10-5M","O7","Uncertain","B17",,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20 (assumed)", +"perrin_supp6934","Sc1nc2cnc(Cl)cc2[nH]1","InChI=1S/C6H4ClN3S/c7-5-1-3-4(2-8-5)10-6(11)9-3/h1-2H,(H2,9,10,11)","pKaH1",0.81,20,"C=4x10-5M, Ho function","O6","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6934","Sc1nc2cnc(Cl)cc2[nH]1","InChI=1S/C6H4ClN3S/c7-5-1-3-4(2-8-5)10-6(11)9-3/h1-2H,(H2,9,10,11)","pKa1",7.76,20,"C=6x10-5M, I=0.01","O5","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20 (assumed)", +"perrin_supp6934","Sc1nc2cnc(Cl)cc2[nH]1","InChI=1S/C6H4ClN3S/c7-5-1-3-4(2-8-5)10-6(11)9-3/h1-2H,(H2,9,10,11)","pKa2",13.4,20,"C=8x10-5M","O7","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20 (assumed)", +"perrin_supp6935","Cn1cnc2cnc(Cl)cc21","InChI=1S/C7H6ClN3/c1-11-4-10-5-3-9-7(8)2-6(5)11/h2-4H,1H3","pKaH1",2.46,20,"C=8x10-5M, I=0.01","O5","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6935","Cn1cnc2cnc(Cl)cc21","InChI=1S/C7H6ClN3/c1-11-4-10-5-3-9-7(8)2-6(5)11/h2-4H,1H3","pKaH2",-1.5,20,"C=4x10-4M, Ho function","O6","Uncertain","B17",,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","20 (assumed)", +"perrin_supp6936","CSc1nc2cnc(Cl)cc2[nH]1","InChI=1S/C7H6ClN3S/c1-12-7-10-4-2-6(8)9-3-5(4)11-7/h2-3H,1H3,(H,10,11)","pKaH1",2.32,20,"C=4x10-5, I=0.01","O5","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6936","CSc1nc2cnc(Cl)cc2[nH]1","InChI=1S/C7H6ClN3S/c1-12-7-10-4-2-6(8)9-3-5(4)11-7/h2-3H,1H3,(H,10,11)","pKa1",8.75,20,"C=4x10-5, I=0.01","O5","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6937","Clc1cc2[nH]c(Cl)nc2cn1","InChI=1S/C6H3Cl2N3/c7-5-1-3-4(2-9-5)11-6(8)10-3/h1-2H,(H,10,11)","pKaH1",1.35,20,"C=5x10-5M, Ho function","O6","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6937","Clc1cc2[nH]c(Cl)nc2cn1","InChI=1S/C6H3Cl2N3/c7-5-1-3-4(2-9-5)11-6(8)10-3/h1-2H,(H,10,11)","pKa1",6.85,20,"C=5x10-5M, I=0.01","O5","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20 (assumed)", +"perrin_supp6938","Oc1nc2cnccc2[nH]1","InChI=1S/C6H5N3O/c10-6-8-4-1-2-7-3-5(4)9-6/h1-3H,(H2,8,9,10)","pKaH1",6.12,20,"C=4x10-5M, I=0.01","O5","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6938","Oc1nc2cnccc2[nH]1","InChI=1S/C6H5N3O/c10-6-8-4-1-2-7-3-5(4)9-6/h1-3H,(H2,8,9,10)","pKa1",10.12,20,"C=4x10-5M, I=0.01","O5","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6939","Sc1nc2cnccc2[nH]1","InChI=1S/C6H5N3S/c10-6-8-4-1-2-7-3-5(4)9-6/h1-3H,(H2,8,9,10)","pKaH1",4.93,20,"C=4x10-5M, I=0.01","O5","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6939","Sc1nc2cnccc2[nH]1","InChI=1S/C6H5N3S/c10-6-8-4-1-2-7-3-5(4)9-6/h1-3H,(H2,8,9,10)","pKa1",8.63,20,"C=4x10-5M, I=0.01","O5","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6940","Cn1c(S)nc2cnccc21","InChI=1S/C7H7N3S/c1-10-6-2-3-8-4-5(6)9-7(10)11/h2-4H,1H3,(H,9,11)","pKaH1",5.03,20,"C=4x10-5M, I=0.01","O5","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6940","Cn1c(S)nc2cnccc21","InChI=1S/C7H7N3S/c1-10-6-2-3-8-4-5(6)9-7(10)11/h2-4H,1H3,(H,9,11)","pKa1",8.81,20,"C=4x10-5M, I=0.01","O5","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6942","Cn1cnc2cnccc21","InChI=1S/C7H7N3/c1-10-5-9-6-4-8-3-2-7(6)10/h2-5H,1H3","pKaH1",6.17,20,"C=8x10-5M, I=0.01","O5","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6942","Cn1cnc2cnccc21","InChI=1S/C7H7N3/c1-10-5-9-6-4-8-3-2-7(6)10/h2-5H,1H3","pKaH1","6.26-6.45",,"Insufficient details","O5","Uncertain","M19",,,"1H-Imidazo[4,5-c]pyridine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6943","CSc1nc2cnccc2n1C","InChI=1S/C8H9N3S/c1-11-7-3-4-9-5-6(7)10-8(11)12-2/h3-5H,1-2H3","pKaH1",6.48,20,"C=3x10-5M, I=0.01","O5","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 1-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6945","CSc1nc2cnccc2[nH]1","InChI=1S/C7H7N3S/c1-11-7-9-5-2-3-8-4-6(5)10-7/h2-4H,1H3,(H,9,10)","pKaH1",5.98,20,"C=4x10-5M, I=0.01","O5","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6945","CSc1nc2cnccc2[nH]1","InChI=1S/C7H7N3S/c1-11-7-9-5-2-3-8-4-6(5)10-7/h2-4H,1H3,(H,9,10)","pKa1",9.95,20,"C=4x10-5M, I=0.01","O5","Approximate","B17",,,"1H-Imidazo[4,5-c]pyridine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6946","Cn1cnc2cccnc21","InChI=1S/C7H7N3/c1-10-5-9-6-3-2-4-8-7(6)10/h2-5H,1H3","pKaH1",3.94,,"Insufficient details","O5","Uncertain","M19",,,"3H-Imidazo[4,5-b]pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6947","OC[C@H]1O[C@@H](n2cnc3cccnc32)[C@H](O)[C@@H]1O","InChI=1S/C11H13N3O4/c15-4-7-8(16)9(17)11(18-7)14-5-13-6-2-1-3-12-10(6)14/h1-3,5,7-9,11,15-17H,4H2/t7-,8-,9-,11-/m1/s1","pKaH1",2.68,,"Insufficient details","O5","Uncertain","M19",,,"3H-Imidazo[4,5-b]pyridine, 3-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6948","Cn1cnc2cc(Cl)ncc21","InChI=1S/C7H6ClN3/c1-11-4-10-5-2-7(8)9-3-6(5)11/h2-4H,1H3","pKaH1",2.74,20,"C=8x10-5M, I=0.01","O5","Approximate","B17",,,"3H-Imidazo[4,5-c]pyridine, 6-chloro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6948","Cn1cnc2cc(Cl)ncc21","InChI=1S/C7H6ClN3/c1-11-4-10-5-2-7(8)9-3-6(5)11/h2-4H,1H3","pKaH2",-1.74,20,"C=8x10-5M, Ho function","O6","Uncertain","B17",,,"3H-Imidazo[4,5-c]pyridine, 6-chloro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","20 (assumed)", +"perrin_supp6949","Cn1c(S)nc2ccncc21","InChI=1S/C7H7N3S/c1-10-6-4-8-3-2-5(6)9-7(10)11/h2-4H,1H3,(H,9,11)","pKaH1",5.05,20,"C=4x10-5M, I=0.01","O5","Approximate","B17",,,"3H-Imidazo[4,5-c]pyridine, 2-mercapto-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6949","Cn1c(S)nc2ccncc21","InChI=1S/C7H7N3S/c1-10-6-4-8-3-2-5(6)9-7(10)11/h2-4H,1H3,(H,9,11)","pKa1",8.92,20,"C=4x10-5M, I=0.01","O5","Approximate","B17",,,"3H-Imidazo[4,5-c]pyridine, 2-mercapto-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6950","Cn1cnc2ccncc21","InChI=1S/C7H7N3/c1-10-5-9-6-2-3-8-4-7(6)10/h2-5H,1H3","pKaH1",5.77,20,"C=6x10-5M, I=0.01","O5","Approximate","B17",,,"3H-Imidazo[4,5-c]pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6950","Cn1cnc2ccncc21","InChI=1S/C7H7N3/c1-10-5-9-6-2-3-8-4-7(6)10/h2-5H,1H3","pKaH1",6.1,,"Insufficient details","O5","Uncertain","M19",,,"3H-Imidazo[4,5-c]pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6951","CSc1nc2ccncc2n1C","InChI=1S/C8H9N3S/c1-11-7-5-9-4-3-6(7)10-8(11)12-2/h3-5H,1-2H3","pKaH1",6.28,20,"C=4x10-5M, I=0.01","O5","Approximate","B17",,,"3H-Imidazo[4,5-c]pyridine, 3-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6952","OC[C@H]1O[C@@H](n2cnc3ccncc32)[C@H](O)[C@@H]1O","InChI=1S/C11H13N3O4/c15-4-8-9(16)10(17)11(18-8)14-5-13-6-1-2-12-3-7(6)14/h1-3,5,8-11,15-17H,4H2/t8-,9-,10-,11-/m1/s1","pKaH1",5.17,,"Insufficient details","O5","Uncertain","M19",,,"3H-Imidazo[4,5-c]pyridine, 3-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6953","O=C1CNC2=NCCCN12","InChI=1S/C6H9N3O/c10-5-4-8-6-7-2-1-3-9(5)6/h1-4H2,(H,7,8)","pKaH1",8.15,30.5,"C=0.01M, free base","E3bg","Uncertain","M5",,,"1H,5H-Imidazo[1,2-a]pyrimidine, 2,3,6,7-tetrahydro-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6954","O=C1CCN=C2NCCN12","InChI=1S/C6H9N3O/c10-5-1-2-7-6-8-3-4-9(5)6/h1-4H2,(H,7,8)","pKaH1",8.25,30.5,"C=0.01M, free base","E3bg","Uncertain","M5",,,"1H,5H-Imidazo[1,2-a]pyrimidine, 2,3,6,7-tetrahydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6955","C1CN=C2NCCN2C1","InChI=1S/C6H11N3/c1-2-7-6-8-3-5-9(6)4-1/h1-5H2,(H,7,8)","pKaH1",11.22,30.5,"C=0.01M, free base","E3bg","Uncertain","M5",,,"1H,5H-Imidazo[1,2-a]pyrimidine, 2,3,6,7-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6956","CCOC1CNc2c([N+](=O)[O-])c(=O)nc(N)n21","InChI=1S/C8H11N5O4/c1-2-17-4-3-10-6-5(13(15)16)7(14)11-8(9)12(4)6/h4,10H,2-3H2,1H3,(H2,9,11,14)","pKaH1",2.25,20,,"O5","Approximate","Z10",,,"imidazo[1,2-c]pyrimidine, 5-amino-3-ethoxy-1,2,3,7-tetrahydro-8-nitro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6957","CN1CCn2c1ccnc2=O","InChI=1S/C7H9N3O/c1-9-4-5-10-6(9)2-3-8-7(10)11/h2-3H,4-5H2,1H3","pKaH1",7.01,"not_stated",,"O5","Uncertain","U1",,,"imidazo[1,2-c]pyrimidine, 2,3-dihydro-1-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6958","CN1C=CC2=NCCN2C1=O","InChI=1S/C7H9N3O/c1-9-4-2-6-8-3-5-10(6)7(9)11/h2,4H,3,5H2,1H3","pKaH1",8.08,"not_stated","as hydrochloride","O5","Uncertain","U1",,,"imidazo[1,2-c]pyrimidine, 2,3-dihydro-6-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6959","O=c1nccc2n1CCN2","InChI=1S/C6H7N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-2,7H,3-4H2","pKaH1",6.99,"not_stated",,"O5, O7","Uncertain","U1",,,"imidazo[1,2-c]pyrimidine, 2,3-dihydro-5-oxo-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6959","O=c1nccc2n1CCN2","InChI=1S/C6H7N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-2,7H,3-4H2","pKa1",12.6,"not_stated",,"O5, O7","Uncertain","U1",,,"imidazo[1,2-c]pyrimidine, 2,3-dihydro-5-oxo-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp6960","CCOC1CN(C)c2c([N+](=O)[O-])c(=O)n(C)c(=N)n21","InChI=1S/C10H15N5O4/c1-4-19-6-5-12(2)8-7(15(17)18)9(16)13(3)10(11)14(6)8/h6,11H,4-5H2,1-3H3","pKaH1",4.91,20,"C=0.001M","E3bg","Approximate","Z10",,,"imidazo[1,2-c]pyrimidine, 3-ethoxy-1,2,3,5,6,7-hexahydro-5-imino-1,6-dimethyl-8-nitro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6961","CC(=O)Cc1nc2cccnc2n(C)c1=O","InChI=1S/C11H11N3O2/c1-7(15)6-9-11(16)14(2)10-8(13-9)4-3-5-12-10/h3-5H,6H2,1-2H3","pKaH1",0.67,20,"Ho scale","O6","Approximate","B25",,,"pyrido[2,3-b]pyrazine, 2-acetonyl-3,4-dihydro-4-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6962","CC(=O)Cc1nc2ncccc2n(C)c1=O","InChI=1S/C11H11N3O2/c1-7(15)6-8-11(16)14(2)9-4-3-5-12-10(9)13-8/h3-5H,6H2,1-2H3","pKaH1",1.58,20,"Ho scale","O6","Approximate","B25",,,"pyrido[2,3-b]pyrazine, 3-acetonyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6963","Nc1cc(N)c2cccnc2n1","InChI=1S/C8H8N4/c9-6-4-7(10)12-8-5(6)2-1-3-11-8/h1-4H,(H4,9,10,11,12)","pKaH1",6.18,20,,"O5","Approximate","R25",,,"pyrido[2,3-b]pyrimidine, 2,4-diamino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6964","C1CN=C2NCCCN2C1","InChI=1S/C7H13N3/c1-3-8-7-9-4-2-6-10(7)5-1/h1-6H2,(H,8,9)","pKaH1",11.22,30.5,"C=0.01M, free base","E3bg","Uncertain","M5",,,"4H-Pyrimidino[1,2-a]pyrimidine, 2,3,6,7,8,9-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6965","O=c1nccc2n1CCCN2","InChI=1S/C7H9N3O/c11-7-9-4-2-6-8-3-1-5-10(6)7/h2,4,8H,1,3,5H2","pKaH1","not_stated",7.97,,"O5","Uncertain","U1",,,"pyrimidino[1,2-c]pyrimidine, 1,2,3,4-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6965","O=c1nccc2n1CCCN2","InChI=1S/C7H9N3O/c11-7-9-4-2-6-8-3-1-5-10(6)7/h2,4,8H,1,3,5H2","pKaH2","not_stated",14,,"O5","Uncertain","U1",,,"pyrimidino[1,2-c]pyrimidine, 1,2,3,4-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","~14", +"perrin_supp6966","Cn1ccc2c(N)ncnc21","InChI=1S/C7H8N4/c1-11-3-2-5-6(8)9-4-10-7(5)11/h2-4H,1H3,(H2,8,9,10)","pKaH1",5.25,"not_stated","insufficient details","O","Uncertain","H17",,,"7H-Pyrrolo[2,3-d]pyrimidine, 4-amino-7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6966","Cn1ccc2c(N)ncnc21","InChI=1S/C7H8N4/c1-11-3-2-5-6(8)9-4-10-7(5)11/h2-4H,1H3,(H2,8,9,10)","pKaH1",5.02,"not_stated","insufficient details","E","Uncertain","H17",,,"7H-Pyrrolo[2,3-d]pyrimidine, 4-amino-7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6967","Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1","pKaH1",5.3,,,,,"S63",,,"7H-Pyrrolo[2,3-d]pyrimidine, 4-amino-7-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6968","Cn1ccc2c(Cl)ncnc21","InChI=1S/C7H6ClN3/c1-11-3-2-5-6(8)9-4-10-7(5)11/h2-4H,1H3","pKaH1",2.06,"not_stated","Insufficient details","O","Uncertain","H17",,,"7H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6969","Cc1c(Cc2ccccc2)sc2nc(N)nc(N)c12","InChI=1S/C14H14N4S/c1-8-10(7-9-5-3-2-4-6-9)19-13-11(8)12(15)17-14(16)18-13/h2-6H,7H2,1H3,(H4,15,16,17,18)","pKaH1",4.9,20,,"O5","Approximate","R25",,,"thieno[2,3-d]pyrimidine, 2,4-diamino-6-benzyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6970","Nc1nc(N)c2c(-c3ccc(Br)cc3)csc2n1","InChI=1S/C12H9BrN4S/c13-7-3-1-6(2-4-7)8-5-18-11-9(8)10(14)16-12(15)17-11/h1-5H,(H4,14,15,16,17)","pKaH1",4.47,20,,"O5","Approximate","R25",,,"thieno[2,3-d]pyrimidine, 2,4-diamino-5-(p-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6971","Cc1cn2cccnc2n1","InChI=1S/C7H7N3/c1-6-5-10-4-2-3-8-7(10)9-6/h2-5H,1H3","pKaH1",5.1,20,"I=0.01","O5","Approximate","B76",,,"1,3a,7-Triazaindene, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6972","Cc1cc(C)n2cc(C)nc2n1","InChI=1S/C9H11N3/c1-6-4-8(3)12-5-7(2)11-9(12)10-6/h4-5H,1-3H3","pKaH1",6.07,20,"I=0.01","O5","Approximate","B76",,,"1,3a,7-Triazaindene, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6973","c1ncc2[nH]ccc2n1","InChI=1S/C6H5N3/c1-2-8-6-3-7-4-9-5(1)6/h1-4,8H","pKaH1",4.24,20,"C=2x10-5M, in acetate and formate buffers","O5","Approximate","A10",,,"1,4,6-Triazaindene","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6973","c1ncc2[nH]ccc2n1","InChI=1S/C6H5N3/c1-2-8-6-3-7-4-9-5(1)6/h1-4,8H","pKa1",13.16,20,"C=2x10-5M, in aq. KOH oslutions","O7","Uncertain","A10",,,"1,4,6-Triazaindene","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",,"KOH" +"perrin_supp6974","c1cnc2cncnc2c1","InChI=1S/C7H5N3/c1-2-6-7(9-3-1)4-8-5-10-6/h1-5H","pKaH1(eq)",4.11,20,"equilibrium pK, covalent hydration occurs","O5","Approximate","A40",,,"1,3,5-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6974","c1cnc2cncnc2c1","InChI=1S/C7H5N3/c1-2-6-7(9-3-1)4-8-5-10-6/h1-5H","pKaH1",1.36,20,"True pK, from rapid-reaction measurements","O6","Approximate","B111",,,"1,3,5-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp6975","OC1NC=Nc2cccnc21","InChI=1S/C7H7N3O/c11-7-6-5(9-4-10-7)2-1-3-8-6/h1-4,7,11H,(H,9,10)","pKaH1",6.46,20,"Measurements extrapolated to zero time, neutral molecule reverts quickly to 1,3,5-triazanaphthalene","O5","Approximate","A40",,,"1,3,5-Triazanaphthalene, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6976","c1cc2cncnc2cn1","InChI=1S/C7H5N3/c1-2-8-4-7-6(1)3-9-5-10-7/h1-5H","pKaH1(eq)",4.7,20,"C=10-3M, equilibrium pK, covalent hydration occurs","E3bg","Approximate","A40",,,"1,3,7-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6976","c1cc2cncnc2cn1","InChI=1S/C7H5N3/c1-2-8-4-7-6(1)3-9-5-10-7/h1-5H","pKaH1",1.81,20,"true pK, from rapid-reaction measurements","O6","Approximate","B111",,,"1,3,7-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6977","OC1NC=Nc2cnccc21","InChI=1S/C7H7N3O/c11-7-5-1-2-8-3-6(5)9-4-10-7/h1-4,7,11H,(H,9,10)","pKaH1",6.35,20,"Measurements extrapolated to zero time, neutral molecule reverts quickly to 1,3,7-triazanaphthalene","O5","Approximate","A40",,,"1,3,7-Triazanaphthalene, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6978","c1cnc2ncncc2c1","InChI=1S/C7H5N3/c1-2-6-4-8-5-10-7(6)9-3-1/h1-5H","pKaH1",3.85,20,"C=10-3M, equilibrium pK, covalent hydration occurs","E3bg","Approximate","A40",,,"1,3,8-Triazanaphthalene-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6978","c1cnc2ncncc2c1","InChI=1S/C7H5N3/c1-2-6-4-8-5-10-7(6)9-3-1/h1-5H","pKaH1","~1.0",20,"True pK, from rapid-reaction measurements","O6","Uncertain","B111",,,"1,3,8-Triazanaphthalene-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6979","Nc1nc(N)c2cccnc2n1","InChI=1S/C7H7N5/c8-5-4-2-1-3-10-6(4)12-7(9)11-5/h1-3H,(H4,8,9,10,11,12)","pKaH1",6.62,20,,"O5","Approximate","R25",,,"1,3,8-Triazanaphthalene, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6980","Cc1c(Cc2ccccc2)cnc2nc(N)nc(N)c12","InChI=1S/C15H15N5/c1-9-11(7-10-5-3-2-4-6-10)8-18-14-12(9)13(16)19-15(17)20-14/h2-6,8H,7H2,1H3,(H4,16,17,18,19,20)","pKaH1",6.98,20,,"O5","Approximate","R25",,,"1,3,8-Triazanaphthalene, 2,4-diamino-6-benzyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6981","OC1NC=Nc2ncccc21","InChI=1S/C7H7N3O/c11-7-5-2-1-3-8-6(5)9-4-10-7/h1-4,7,11H,(H,8,9,10)","pKaH1",6.56,20,"Measurements extrapolated to zero time, neutral molecule reverts quickly to 1,3,8-triazanaphthalene","O5","Approximate","A40",,,"1,3,8-Triazanaphthalene, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6982","Oc1cnc2ncccc2n1","InChI=1S/C7H5N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-4H,(H,10,11)","pKaH1",2.7,20,"pK values of anhydrous species","O5","Approximate","A14",,,"1,4,5-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6982","Oc1cnc2ncccc2n1","InChI=1S/C7H5N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-4H,(H,10,11)","pKa1",7.91,20,"pK values of anhydrous species","O5","Approximate","A14",,,"1,4,5-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6982","Oc1cnc2ncccc2n1","InChI=1S/C7H5N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-4H,(H,10,11)","pKaH1",3.93,20,"equilibrium pK, cation covalently hydrated","O5","Approximate","A14",,,"1,4,5-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6983","Oc1ccc2nccnc2n1","InChI=1S/C7H5N3O/c11-6-2-1-5-7(10-6)9-4-3-8-5/h1-4H,(H,9,10,11)","pKaH1",-1.2,20,"C=0.005M","O6","Uncertain","A14",,,"1,4,5-Triazanaphthalene, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6983","Oc1ccc2nccnc2n1","InChI=1S/C7H5N3O/c11-6-2-1-5-7(10-6)9-4-3-8-5/h1-4H,(H,9,10,11)","pKa1",9.52,20,"C=0.005M","E3bg","Approximate","A14",,,"1,4,5-Triazanaphthalene, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6984","c1cc2nccnc2cn1","InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H","pKaH1",2.42,20,"true pK, from rapid-reaction measurements","O5","Approximate","B111",,,"1,4,6-Triazanaphthalene-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6984","c1cc2nccnc2cn1","InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H","pKaH1",2.57,20,"true pK, by rapid-flow measurements","O5","Approximate","A13",,,"1,4,6-Triazanaphthalene-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6985","Nc1cc2nccnc2cn1","InChI=1S/C7H6N4/c8-7-3-5-6(4-11-7)10-2-1-9-5/h1-4H,(H2,8,11)","pKaH1",3.13,20,"I=0.01","O5","Approximate","A13",,,"1,4,6-Triazanaphthalene, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6986","Clc1cc2nccnc2cn1","InChI=1S/C7H4ClN3/c8-7-3-5-6(4-11-7)10-2-1-9-5/h1-4H","pKaH1",1.22,20,"Ho scale, aq. HCl solutions","O6","Approximate","A13",,,"1,4,6-Triazanaphthalene, 7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp6987","Cc1nc2cnccc2n(C)c1=O","InChI=1S/C9H9N3O/c1-6-9(13)12(2)8-3-4-10-5-7(8)11-6/h3-5H,1-2H3","pKaH1",3.95,20,"I=0.01","O5","Approximate","A13",,,"1,4,6-Triazanaphthalene, 1,2-dihydro-1,3-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6988","Cc1nc2ccncc2n(C)c1=O","InChI=1S/C9H9N3O/c1-6-9(13)12(2)8-5-10-4-3-7(8)11-6/h3-5H,1-2H3","pKaH1",4.33,20,"equilibrium pK, I=0.01","O5","Approximate","A13",,,"1,4,6-Triazanaphthalene, 3,4-dihydro-2,4-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6990","Cc1nc2ccncc2nc1C","InChI=1S/C9H9N3/c1-6-7(2)12-9-5-10-4-3-8(9)11-6/h3-5H,1-2H3","pKaH1",3.28,20,,"O5","Approximate","A13",,,"1,4,6-Triazanaphthalene, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6991","Oc1cnc2cnccc2n1","InChI=1S/C7H5N3O/c11-7-4-9-6-3-8-2-1-5(6)10-7/h1-4H,(H,10,11)","pKaH1",3.75,20,,"O5","Approximate","A13",,,"1,4,6-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6991","Oc1cnc2cnccc2n1","InChI=1S/C7H5N3O/c11-7-4-9-6-3-8-2-1-5(6)10-7/h1-4H,(H,10,11)","pKa1",7.91,20,,"O5","Approximate","A13",,,"1,4,6-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6992","Oc1cnc2ccncc2n1","InChI=1S/C7H5N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-4H,(H,10,11)","pKaH1",6.78,20,"C=0.001M, equilibrium pK","E3bg","Uncertain","A13",,,"1,4,6-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6992","Oc1cnc2ccncc2n1","InChI=1S/C7H5N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-4H,(H,10,11)","pKaH1",7.2,20,"pK of covalently hydrated species, rapid-titration","E3bg","Uncertain","A13",,,"1,4,6-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6992","Oc1cnc2ccncc2n1","InChI=1S/C7H5N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-4H,(H,10,11)","pKa1",7.33,20,"anion formation from anhydrous species","E3bg","Uncertain","A13",,,"1,4,6-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6992","Oc1cnc2ccncc2n1","InChI=1S/C7H5N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-4H,(H,10,11)","pKa1",7.49,20,"equilibrium pK for anion formation","E3bg","Uncertain","A13",,,"1,4,6-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6993","Cc1nc2cnccc2nc1O","InChI=1S/C8H7N3O/c1-5-8(12)11-6-2-3-9-4-7(6)10-5/h2-4H,1H3,(H,11,12)","pKaH1",4.1,20,"I=0.01","O5","Approximate","A13",,,"1,4,6-Triazanaphthalene, 2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6993","Cc1nc2cnccc2nc1O","InChI=1S/C8H7N3O/c1-5-8(12)11-6-2-3-9-4-7(6)10-5/h2-4H,1H3,(H,11,12)","pKa1",8.68,20,"I=0.01","O5","Approximate","A13",,,"1,4,6-Triazanaphthalene, 2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6994","Cc1nc2ccncc2nc1O","InChI=1S/C8H7N3O/c1-5-8(12)11-7-4-9-3-2-6(7)10-5/h2-4H,1H3,(H,11,12)","pKaH1(eq)",4.56,20,"equilibrium pK values","O5","Approximate","A13",,,"1,4,6-Triazanaphthalene, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6994","Cc1nc2ccncc2nc1O","InChI=1S/C8H7N3O/c1-5-8(12)11-7-4-9-3-2-6(7)10-5/h2-4H,1H3,(H,11,12)","pKaH2(eq)",8.33,20,"equilibrium pK values","O5","Approximate","A13",,,"1,4,6-Triazanaphthalene, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6994","Cc1nc2ccncc2nc1O","InChI=1S/C8H7N3O/c1-5-8(12)11-7-4-9-3-2-6(7)10-5/h2-4H,1H3,(H,11,12)","pKaH1(hydrate)",7.12,20,"pK of covalently hydrated species","O5","Approximate","A13",,,"1,4,6-Triazanaphthalene, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6995","Cc1cnc2ccncc2n1","InChI=1S/C8H7N3/c1-6-4-10-7-2-3-9-5-8(7)11-6/h2-5H,1H3","pKaH1",2.82,20,"true pK by rapid-flow measurements","O5","Approximate","A13",,,"1,4,6-Triazanaphthalene, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6995","Cc1cnc2ccncc2n1","InChI=1S/C8H7N3/c1-6-4-10-7-2-3-9-5-8(7)11-6/h2-5H,1H3","pKaH1",3.81,20,"equilibrium pK, cation covalently hydrated","E3bg","Approximate","A13",,,"1,4,6-Triazanaphthalene, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6995","Cc1cnc2ccncc2n1","InChI=1S/C8H7N3/c1-6-4-10-7-2-3-9-5-8(7)11-6/h2-5H,1H3","pKaH1","~9.2",20,"pk of covalently hydrated species","O5","Uncertain","A13",,,"1,4,6-Triazanaphthalene, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6996","CC(=O)NN1C=C2OC(C)N=C2N(NC(C)=O)C1","InChI=1S/C10H15N5O3/c1-6(16)12-14-4-9-10(11-8(3)18-9)15(5-14)13-7(2)17/h4,8H,5H2,1-3H3,(H,12,16)(H,13,17)","pKaH1",1.48,20,,"O6","Approximate","P35",,,"oxazolo[4,5-d]pyrimidine, 4,6-bisacetamido-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp6997","CC(=O)Nc1ncc2ncc(O)nc2n1","InChI=1S/C8H7N5O2/c1-4(14)11-8-10-2-5-7(13-8)12-6(15)3-9-5/h2-3H,1H3,(H2,10,11,12,13,14,15)","pKaH1",1.12,20,,"O","Uncertain","P34",,,"pteridine, 2-acetamido-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6997","CC(=O)Nc1ncc2ncc(O)nc2n1","InChI=1S/C8H7N5O2/c1-4(14)11-8-10-2-5-7(13-8)12-6(15)3-9-5/h2-3H,1H3,(H2,10,11,12,13,14,15)","pKa1",6.79,20,,"E3bg","Uncertain","P34",,,"pteridine, 2-acetamido-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6998","CC(=O)Cc1nc2nc(N)nc(O)c2n(Cc2ccccc2)c1=O","InChI=1S/C16H15N5O3/c1-9(22)7-11-15(24)21(8-10-5-3-2-4-6-10)12-13(18-11)19-16(17)20-14(12)23/h2-6H,7-8H2,1H3,(H3,17,19,20,23)","pKaH1",1.04,20,"Ho scale","O6","Approximate","B25",,,"pteridine, 7-acetonyl-2-amino-5-benzyl-5,6-dihydro-4-hydroxy-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6998","CC(=O)Cc1nc2nc(N)nc(O)c2n(Cc2ccccc2)c1=O","InChI=1S/C16H15N5O3/c1-9(22)7-11-15(24)21(8-10-5-3-2-4-6-10)12-13(18-11)19-16(17)20-14(12)23/h2-6H,7-8H2,1H3,(H3,17,19,20,23)","pKa1",8.59,20,"Ho scale","O5","Approximate","B25",,,"pteridine, 7-acetonyl-2-amino-5-benzyl-5,6-dihydro-4-hydroxy-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp6999","CC(=O)CC1=Nc2c(O)nc(N)nc2N(C)C1","InChI=1S/C10H13N5O2/c1-5(16)3-6-4-15(2)8-7(12-6)9(17)14-10(11)13-8/h3-4H2,1-2H3,(H3,11,13,14,17)","pKaH1",-1.35,20,,"O6","Uncertain","B25",,,"pteridine, 6-acetonyl-2-amino-7,8-dihydro-4-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp6999","CC(=O)CC1=Nc2c(O)nc(N)nc2N(C)C1","InChI=1S/C10H13N5O2/c1-5(16)3-6-4-15(2)8-7(12-6)9(17)14-10(11)13-8/h3-4H2,1-2H3,(H3,11,13,14,17)","pKa1",8.36,20,,"O5","Uncertain","B25",,,"pteridine, 6-acetonyl-2-amino-7,8-dihydro-4-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7000","CC(=O)CC1=Nc2c(O)nc(N)nc2N(c2ccccc2)C1","InChI=1S/C15H15N5O2/c1-9(21)7-10-8-20(11-5-3-2-4-6-11)13-12(17-10)14(22)19-15(16)18-13/h2-6H,7-8H2,1H3,(H3,16,18,19,22)","pKaH1",-0.97,20,"Ho scale","O6","Uncertain","B25",,,"pteridine, 6-acetonyl-2-amino-7,8-dihydro-4-hydroxy-8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7000","CC(=O)CC1=Nc2c(O)nc(N)nc2N(c2ccccc2)C1","InChI=1S/C15H15N5O2/c1-9(21)7-10-8-20(11-5-3-2-4-6-11)13-12(17-10)14(22)19-15(16)18-13/h2-6H,7-8H2,1H3,(H3,16,18,19,22)","pKa1",8.47,20,"Ho scale","O5","Uncertain","B25",,,"pteridine, 6-acetonyl-2-amino-7,8-dihydro-4-hydroxy-8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7001","CC(=O)N1CCNc2nc(N(C)C)nc(N(C)C)c21","InChI=1S/C12H20N6O/c1-8(19)18-7-6-13-10-9(18)11(16(2)3)15-12(14-10)17(4)5/h6-7H2,1-5H3,(H,13,14,15)","pKaH1",5.84,20,"C=0.001M","E3bg","Approximate","K29",,,"pteridine, 5-acetyl-2,4-bisdimethylamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7001a","CC(=O)N1CCNc2nc(N)nc(N)c21","InChI=1S/C8H12N6O/c1-4(15)14-3-2-11-7-5(14)6(9)12-8(10)13-7/h2-3H2,1H3,(H5,9,10,11,12,13)","pKaH1",5.84,20,"C=0.001M","E3bg","Approximate","K29",,,"pteridine, 5-acetyl-2,4-diamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7002","C=CCNc1nc(C)c2nc(C)c(C)nc2n1","InChI=1S/C12H15N5/c1-5-6-13-12-16-9(4)10-11(17-12)15-8(3)7(2)14-10/h5H,1,6H2,2-4H3,(H,13,15,16,17)","pKaH1",3.77,20,,"O5","Approximate","B80",,,"pteridine, 2-allylamino-4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7003","Nc1ncc2nccnc2n1","InChI=1S/C6H5N5/c7-6-10-3-4-5(11-6)9-2-1-8-4/h1-3H,(H2,7,9,10,11)","pKaH1",4.35,"not_stated","C=2x10-4M","Polarog.","Uncertain","K27",,,"pteridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7004","Nc1cnc2cncnc2n1","InChI=1S/C6H5N5/c7-5-2-9-4-1-8-3-10-6(4)11-5/h1-3H,(H2,7,8,10,11)","pKaH1",2.21,20,"C=0.01M","E3bg","Approximate","B89",,,"pteridine, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7006","Cc1nc2c(N)nc(=O)nc-2n(Cc2ccccc2)c1C","InChI=1S/C15H15N5O/c1-9-10(2)20(8-11-6-4-3-5-7-11)14-12(17-9)13(16)18-15(21)19-14/h3-7H,8H2,1-2H3,(H2,16,18,21)","pKaH1",5.05,4,,"O5","Uncertain","P30",,,"pteridine, 4-amino-8-benzyl-2,8-dihydro-6,7-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7006","Cc1nc2c(N)nc(=O)nc-2n(Cc2ccccc2)c1C","InChI=1S/C15H15N5O/c1-9-10(2)20(8-11-6-4-3-5-7-11)14-12(17-9)13(16)18-15(21)19-14/h3-7H,8H2,1-2H3,(H2,16,18,21)","pKa1",11.44,4,,"O5","Uncertain","P30",,,"pteridine, 4-amino-8-benzyl-2,8-dihydro-6,7-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7007","CC(C)Oc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C","InChI=1S/C11H13N5O4/c1-4(2)20-8-5-7(14-11(12)15-8)16(3)9(17)6(13-5)10(18)19/h4H,1-3H3,(H,18,19)(H2,12,14,15)","pKaH1",-0.76,20,,"O5, O6","Uncertain","P32",,,"pteridine, 2-amino-6-carboxy-7,8-dihydro-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7007","CC(C)Oc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C","InChI=1S/C11H13N5O4/c1-4(2)20-8-5-7(14-11(12)15-8)16(3)9(17)6(13-5)10(18)19/h4H,1-3H3,(H,18,19)(H2,12,14,15)","pKa1",3.53,20,,"O5, O6","Uncertain","P32",,,"pteridine, 2-amino-6-carboxy-7,8-dihydro-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7008","COc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C","InChI=1S/C9H9N5O4/c1-14-5-3(6(18-2)13-9(10)12-5)11-4(7(14)15)8(16)17/h1-2H3,(H,16,17)(H2,10,12,13)","pKaH1",-0.4,20,,"O5, O6","Uncertain","P32",,,"pteridine, 2-amino-6-carboxy-7,8-dihydro-4-methoxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7008","COc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C","InChI=1S/C9H9N5O4/c1-14-5-3(6(18-2)13-9(10)12-5)11-4(7(14)15)8(16)17/h1-2H3,(H,16,17)(H2,10,12,13)","pKa1",3.36,20,,"O5, O6","Uncertain","P32",,,"pteridine, 2-amino-6-carboxy-7,8-dihydro-4-methoxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7009","CC(C)Oc1nc(N)nc2nc(O)c(C(=O)O)nc12","InChI=1S/C10H11N5O4/c1-3(2)19-8-4-6(14-10(11)15-8)13-7(16)5(12-4)9(17)18/h3H,1-2H3,(H,17,18)(H3,11,13,14,15,16)","pKaH1",0.35,20,,"O5, O6","Uncertain","P32",,,"pteridine, 2-amino-6-carboxy-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7009","CC(C)Oc1nc(N)nc2nc(O)c(C(=O)O)nc12","InChI=1S/C10H11N5O4/c1-3(2)19-8-4-6(14-10(11)15-8)13-7(16)5(12-4)9(17)18/h3H,1-2H3,(H,17,18)(H3,11,13,14,15,16)","pKa1",3.71,20,,"O5, O6","Uncertain","P32",,,"pteridine, 2-amino-6-carboxy-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7009","CC(C)Oc1nc(N)nc2nc(O)c(C(=O)O)nc12","InChI=1S/C10H11N5O4/c1-3(2)19-8-4-6(14-10(11)15-8)13-7(16)5(12-4)9(17)18/h3H,1-2H3,(H,17,18)(H3,11,13,14,15,16)","pKa2",8.32,20,,"O5, O6","Uncertain","P32",,,"pteridine, 2-amino-6-carboxy-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7010","Nc1ncnc2nc(Cl)cnc12","InChI=1S/C6H4ClN5/c7-3-1-9-4-5(8)10-2-11-6(4)12-3/h1-2H,(H2,8,10,11,12)","pKaH1",2.7,20,"I=0.01","O5","Approximate","B89",,,"pteridine, 4-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7011","Nc1cnc2c(Cl)ncnc2n1","InChI=1S/C6H4ClN5/c7-5-4-6(11-2-10-5)12-3(8)1-9-4/h1-2H,(H2,8,10,11,12)","pKaH1",0.81,20,"I=0.01","O6","Approximate","B89",,,"pteridine, 7-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7012","Nc1nc(O)c2ncc(Cl)nc2n1","InChI=1S/C6H4ClN5O/c7-2-1-9-3-4(10-2)11-6(8)12-5(3)13/h1H,(H3,8,10,11,12,13)","pKaH1",1.6,20,,"O5, O6","Uncertain","P33",,,"pteridine, 2-amino-7-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7012","Nc1nc(O)c2ncc(Cl)nc2n1","InChI=1S/C6H4ClN5O/c7-2-1-9-3-4(10-2)11-6(8)12-5(3)13/h1H,(H3,8,10,11,12,13)","pKa1",7.65,20,,"O5, O6","Uncertain","P33",,,"pteridine, 2-amino-7-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7013","CC(C)Oc1nc(N)nc2nc(O)c(C#N)nc12","InChI=1S/C10H10N6O2/c1-4(2)18-9-6-7(15-10(12)16-9)14-8(17)5(3-11)13-6/h4H,1-2H3,(H3,12,14,15,16,17)","pKaH1",-0.17,20,,"O5, O6","Uncertain","P32",,,"pteridine, 2-amino-6-cyano-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7013","CC(C)Oc1nc(N)nc2nc(O)c(C#N)nc12","InChI=1S/C10H10N6O2/c1-4(2)18-9-6-7(15-10(12)16-9)14-8(17)5(3-11)13-6/h4H,1-2H3,(H3,12,14,15,16,17)","pKa1",5.95,20,,"O5, O6","Uncertain","P32",,,"pteridine, 2-amino-6-cyano-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7014","NC1=Nc2nccnc2CN1","InChI=1S/C6H7N5/c7-6-10-3-4-5(11-6)9-2-1-8-4/h1-2H,3H2,(H3,7,9,10,11)","pKaH1",7.68,20,"I=0.01","O5","Approximate","A19",,,"pteridine, 2-amino-3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7015","NC1=Nc2nccnc2C(c2c(O)ncnc2O)N1","InChI=1S/C10H9N7O2/c11-10-16-5(4-8(18)14-3-15-9(4)19)6-7(17-10)13-2-1-12-6/h1-3,5H,(H3,11,13,16,17)(H2,14,15,18,19)","pKaH1",8.49,20,"I=0.01","O5","Approximate","A19",,,"pteridine, 2-amino-3,4-dihydro-4-(4,6-dihydroxypyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7016","NC1=Nc2nccnc2C(c2c(O)nc(S)nc2O)N1","InChI=1S/C10H9N7O2S/c11-9-14-4(5-6(15-9)13-2-1-12-5)3-7(18)16-10(20)17-8(3)19/h1-2,4H,(H3,11,13,14,15)(H3,16,17,18,19,20)","pKaH1",8.31,20,"I=0.01","O5","Approximate","A19",,,"pteridine, 2-amino-3,4-dihydro-4-(4,6-dihydroxy-2-thiopyrimidin-5-yl)-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7017","CC1(C)CC(=O)C(C2NC(N)=Nc3nccnc32)C(=O)C1","InChI=1S/C14H17N5O2/c1-14(2)5-7(20)9(8(21)6-14)10-11-12(17-4-3-16-11)19-13(15)18-10/h3-4,9-10H,5-6H2,1-2H3,(H3,15,17,18,19)","pKaH1",8.83,20,"I=0.01","O5","Approximate","A19",,,"pteridine, 2-amino-3,4-dihydro-4-(4,4-dimethyl-2,6-dioxocyclohexyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7018","Cc1nc2c(N)ncn(C)c-2nc1=O","InChI=1S/C8H9N5O/c1-4-8(14)12-7-5(11-4)6(9)10-3-13(7)2/h3H,9H2,1-2H3","pKaH1",1.97,20,"Ho scale, aq. HCl solutions","O6","Approximate","B90",,,"pteridine, 4-amino-1,7-dihydro-1,6-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7018","Cc1nc2c(N)ncn(C)c-2nc1=O","InChI=1S/C8H9N5O/c1-4-8(14)12-7-5(11-4)6(9)10-3-13(7)2/h3H,9H2,1-2H3","pKa1",13.82,20,"Ho scale, aq. HCl solutions","O7","Approximate","B90",,,"pteridine, 4-amino-1,7-dihydro-1,6-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"HCl" +"perrin_supp7019","Cc1nc2c(N)nc(=O)nc-2n(-c2ccccc2)c1C","InChI=1S/C14H13N5O/c1-8-9(2)19(10-6-4-3-5-7-10)13-11(16-8)12(15)17-14(20)18-13/h3-7H,1-2H3,(H2,15,17,20)","pKaH1",4.89,20,,"O5","Uncertain","P30",,,"pteridine, 4-amino-2,8-dihydro-6,7-dimethyl-2-oxo-8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7020","NC1=Nc2nccnc2C(O)N1","InChI=1S/C6H7N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2,5,12H,(H3,7,9,10,11)","pKaH1",6.46,20,"rapid-reaction measurements, neutral molecule quickly reverts to 2-aminopteridine by loss of a molecule of water","O5","Approximate","A19",,,"pteridine, 2-amino-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7021","CC1=Nc2c(O)nc(N)nc2NC1C","InChI=1S/C8H11N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h4H,1-2H3,(H4,9,11,12,13,14)","pKaH1",4.16,20,,"E3bg","Approximate","P37",,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7021","CC1=Nc2c(O)nc(N)nc2NC1C","InChI=1S/C8H11N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h4H,1-2H3,(H4,9,11,12,13,14)","pKa1",11.09,20,,"O","Uncertain","P37",,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7022","Cc1nc2c(O)nc(N)nc2n(C)c1=O","InChI=1S/C8H9N5O2/c1-3-7(15)13(2)5-4(10-3)6(14)12-8(9)11-5/h1-2H3,(H3,9,11,12,14)","pKaH1",-0.2,20,,"O6","Uncertain","B25",,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7022","Cc1nc2c(O)nc(N)nc2n(C)c1=O","InChI=1S/C8H9N5O2/c1-3-7(15)13(2)5-4(10-3)6(14)12-8(9)11-5/h1-2H3,(H3,9,11,12,14)","pKa1",8.54,20,,"O5","Uncertain","B25",,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7023","CC1(C)Nc2nc(N)nc(O)c2N=C1c1ccccc1","InChI=1S/C14H15N5O/c1-14(2)10(8-6-4-3-5-7-8)16-9-11(19-14)17-13(15)18-12(9)20/h3-7H,1-2H3,(H4,15,17,18,19,20)","pKaH1",2.89,20,,"O","Uncertain","P37",,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-7,7-dimethyl-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7023","CC1(C)Nc2nc(N)nc(O)c2N=C1c1ccccc1","InChI=1S/C14H15N5O/c1-14(2)10(8-6-4-3-5-7-8)16-9-11(19-14)17-13(15)18-12(9)20/h3-7H,1-2H3,(H4,15,17,18,19,20)","pKa1",11.1,20,,"O","Uncertain","P37",,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-7,7-dimethyl-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7024","Cc1nc2c(OC(C)C)nc(N)nc2n(CCO)c1=O","InChI=1S/C12H17N5O3/c1-6(2)20-10-8-9(15-12(13)16-10)17(4-5-18)11(19)7(3)14-8/h6,18H,4-5H2,1-3H3,(H2,13,15,16)","pKaH1",0.74,20,,"O6","Uncertain","P32",,,"pteridine, 2-amino-7,8-dihydro-8-(2-hydroxyethyl)-4-isopropyloxy-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7025","CC(C)Oc1nc(N)nc2c1nc(O)c(=O)n2C","InChI=1S/C10H13N5O3/c1-4(2)18-8-5-6(13-10(11)14-8)15(3)9(17)7(16)12-5/h4H,1-3H3,(H,12,16)(H2,11,13,14)","pKaH1",0.53,20,,"O5, O6","Uncertain","P32",,,"pteridine, 2-amino-7,8-dihydro-6-hydroxy-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7025","CC(C)Oc1nc(N)nc2c1nc(O)c(=O)n2C","InChI=1S/C10H13N5O3/c1-4(2)18-8-5-6(13-10(11)14-8)15(3)9(17)7(16)12-5/h4H,1-3H3,(H,12,16)(H2,11,13,14)","pKa1",8.53,20,,"O5, O6","Uncertain","P32",,,"pteridine, 2-amino-7,8-dihydro-6-hydroxy-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7026","CC1=Nc2c(O)nc(N)nc2NC1","InChI=1S/C7H9N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H2,1H3,(H4,8,9,11,12,13)","pKaH1",4.17,20,,"E3bg","Approximate","P37",,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7026","CC1=Nc2c(O)nc(N)nc2NC1","InChI=1S/C7H9N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H2,1H3,(H4,8,9,11,12,13)","pKa1",10.85,20,,"O","Uncertain","P37",,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7027","Cn1c(N)nc2ncc(O)nc2c1=O","InChI=1S/C7H7N5O2/c1-12-6(14)4-5(11-7(12)8)9-2-3(13)10-4/h2H,1H3,(H,10,13)(H2,8,9,11)","pKaH1",1.6,20,"Insufficient details","O","Uncertain","P31",,,"pteridine, 2-amino-3,4-dihydro-6-hydroxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7027","Cn1c(N)nc2ncc(O)nc2c1=O","InChI=1S/C7H7N5O2/c1-12-6(14)4-5(11-7(12)8)9-2-3(13)10-4/h2H,1H3,(H,10,13)(H2,8,9,11)","pKa1",6.7,20,"Insufficient details","O","Uncertain","P31",,,"pteridine, 2-amino-3,4-dihydro-6-hydroxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7028","CC1=Nc2c(O)nc(N)nc2NC1(C)C","InChI=1S/C9H13N5O/c1-4-9(2,3)14-6-5(11-4)7(15)13-8(10)12-6/h1-3H3,(H4,10,12,13,14,15)","pKaH1",4.24,20,,"E3bg","Uncertain","P37",,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,7,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7028","CC1=Nc2c(O)nc(N)nc2NC1(C)C","InChI=1S/C9H13N5O/c1-4-9(2,3)14-6-5(11-4)7(15)13-8(10)12-6/h1-3H3,(H4,10,12,13,14,15)","pKa1",11.05,20,,"O","Uncertain","P37",,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,7,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7030","Cc1nc2c(OC(C)C)nc(N)nc2n(C)c1=O","InChI=1S/C11H15N5O2/c1-5(2)18-9-7-8(14-11(12)15-9)16(4)10(17)6(3)13-7/h5H,1-4H3,(H2,12,14,15)","pKaH1",0.4,20,,"O6","Uncertain","B32",,,"pteridine, 2-amino-7,8-dihydro-4-isopropyloxy-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7031","CC(C)Oc1nc(N)nc2c1ncc(=O)n2C","InChI=1S/C10H13N5O2/c1-5(2)17-9-7-8(13-10(11)14-9)15(3)6(16)4-12-7/h4-5H,1-3H3,(H2,11,13,14)","pKaH1",0.17,20,,"O6","Uncertain","P32",,,"pteridine, 2-amino-7,8-dihydro-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7033","COc1cnc2nc(N)n(C)c(=O)c2n1","InChI=1S/C8H9N5O2/c1-13-7(14)5-6(12-8(13)9)10-3-4(11-5)15-2/h3H,1-2H3,(H2,9,10,12)","pKaH1",2.5,20,,"O","Uncertain","P31",,,"pteridine, 2-amino-3,4-dihydro-6-methoxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7034","COc1nc(N)nc2c1ncc(=O)n2C","InChI=1S/C8H9N5O2/c1-13-4(14)3-10-5-6(13)11-8(9)12-7(5)15-2/h3H,1-2H3,(H2,9,11,12)","pKaH1",0.21,20,,"O6","Uncertain","P32",,,"pteridine, 2-amino-7,8-dihydro-4-methoxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7035","Cn1ccnc2c(=O)nc(N)nc1-2","InChI=1S/C7H7N5O/c1-12-3-2-9-4-5(12)10-7(8)11-6(4)13/h2-3H,1H3,(H2,8,11,13)","pKaH1",5.32,20,,"O5","Uncertain","P29",,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7035","Cn1ccnc2c(=O)nc(N)nc1-2","InChI=1S/C7H7N5O/c1-12-3-2-9-4-5(12)10-7(8)11-6(4)13/h2-3H,1H3,(H2,8,11,13)","pKa1",12.37,20,,"O5","Uncertain","P29",,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7036","Cn1c(=O)cnc2cnc(N)nc21","InChI=1S/C7H7N5O/c1-12-5(13)3-9-4-2-10-7(8)11-6(4)12/h2-3H,1H3,(H2,8,10,11)","pKaH1",2.05,,,"O","Uncertain","P34",,,"pteridine, 2-amino-7,8-dihydro-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7037","Cn1c(=O)nc(N)c2nccnc21","InChI=1S/C7H7N5O/c1-12-6-4(9-2-3-10-6)5(8)11-7(12)13/h2-3H,1H3,(H2,8,11,13)","pKaH1",2.79,20,,"O5","Uncertain","P30",,,"pteridine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7038","Cn1cnc(N)c2ncc(=O)nc1-2","InChI=1S/C7H7N5O/c1-12-3-10-6(8)5-7(12)11-4(13)2-9-5/h2-3H,8H2,1H3","pKaH1",1.7,20,"Ho scale, aq. HCl solutions","O6","Approximate","B90",,,"pteridine, 4-amino-1,7-dihydro-1-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7038","Cn1cnc(N)c2ncc(=O)nc1-2","InChI=1S/C7H7N5O/c1-12-3-10-6(8)5-7(12)11-4(13)2-9-5/h2-3H,8H2,1H3","pKa1",13.24,20,"Ho scale, aq. HCl solutions","O7","Approximate","B90",,,"pteridine, 4-amino-1,7-dihydro-1-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"HCl" +"perrin_supp7039","Cn1c(=O)cnc2c(N)ncnc21","InChI=1S/C7H7N5O/c1-12-4(13)2-9-5-6(8)10-3-11-7(5)12/h2-3H,1H3,(H2,8,10,11)","pKaH1",2.15,20,,"O5","Uncertain","S43",,,"pteridine, 4-amino-7,8-dihydro-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7040","Cn1cnc(=O)c2ncc(N)nc21","InChI=1S/C7H7N5O/c1-12-3-10-7(13)5-6(12)11-4(8)2-9-5/h2-3H,1H3,(H2,8,11)","pKaH1",2.33,20,"I=0.01","O5","Approximate","B89",,,"pteridine, 7-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7041","Cn1c(N)cnc2c(=O)ncnc1-2","InChI=1S/C7H7N5O/c1-12-4(8)2-9-5-6(12)10-3-11-7(5)13/h2-3H,8H2,1H3","pKaH1",6.28,20,"I=0.01","O5","Approximate","B89",,,"pteridine, 7-amino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7042","Cn1c2nc(N)nc(=O)c-2nc(-c2ccccc2)c1-c1ccccc1","InChI=1S/C19H15N5O/c1-24-16(13-10-6-3-7-11-13)14(12-8-4-2-5-9-12)21-15-17(24)22-19(20)23-18(15)25/h2-11H,1H3,(H2,20,23,25)","pKaH1",5.34,20,,"O5","Uncertain","P29",,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7042","Cn1c2nc(N)nc(=O)c-2nc(-c2ccccc2)c1-c1ccccc1","InChI=1S/C19H15N5O/c1-24-16(13-10-6-3-7-11-13)14(12-8-4-2-5-9-12)21-15-17(24)22-19(20)23-18(15)25/h2-11H,1H3,(H2,20,23,25)","pKa1",11.76,20,,"O5","Uncertain","P29",,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7043","NC1=Nc2nccnc2C(C[N+](=O)[O-])N1","InChI=1S/C7H8N6O2/c8-7-11-4(3-13(14)15)5-6(12-7)10-2-1-9-5/h1-2,4H,3H2,(H3,8,10,11,12)","pKaH1",7.2,20,"I=0.01","O5","Approximate","A19",,,"pteridine, 2-amino-3,4-dihydro-4-nitromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7044","NC1=Nc2nccnc2C(c2c(O)nc(O)nc2O)N1","InChI=1S/C10H9N7O3/c11-9-14-4(5-6(15-9)13-2-1-12-5)3-7(18)16-10(20)17-8(3)19/h1-2,4H,(H3,11,13,14,15)(H3,16,17,18,19,20)","pKaH1",8.39,20,"I=0.01","O5","Approximate","A19",,,"pteridine, 2-amino-3,4-dihydro-4-(2,4,6-trihydroxypyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7045","Cc1nc2c(=O)nc(N)nc-2n(C)c1C","InChI=1S/C9H11N5O/c1-4-5(2)14(3)7-6(11-4)8(15)13-9(10)12-7/h1-3H3,(H2,10,13,15)","pKaH1",6.13,20,"C=0.001M","E3bg","Approximate","P29",,,"pteridine, 2-amino-4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7045","Cc1nc2c(=O)nc(N)nc-2n(C)c1C","InChI=1S/C9H11N5O/c1-4-5(2)14(3)7-6(11-4)8(15)13-9(10)12-7/h1-3H3,(H2,10,13,15)","pKa1",11.94,20,"C=0.001M","O5","Approximate","P29",,,"pteridine, 2-amino-4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7046","Cc1nc2c(N)nc(=O)n(C)c2nc1C","InChI=1S/C9H11N5O/c1-4-5(2)12-8-6(11-4)7(10)13-9(15)14(8)3/h1-3H3,(H2,10,13,15)","pKaH1",3.38,20,,"O5","Approximate","P30",,,"pteridine, 4-amino-1,2-dihydro-1,6,7-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7047","CC(C)Oc1nc(N)nc2nc(O)c(O)nc12","InChI=1S/C9H11N5O3/c1-3(2)17-8-4-5(13-9(10)14-8)12-7(16)6(15)11-4/h3H,1-2H3,(H,11,15)(H3,10,12,13,14,16)","pKaH1",0.82,20,,"O5, O6","Uncertain","P32",,,"pteridine, 2-amino-6,7-dihydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7047","CC(C)Oc1nc(N)nc2nc(O)c(O)nc12","InChI=1S/C9H11N5O3/c1-3(2)17-8-4-5(13-9(10)14-8)12-7(16)6(15)11-4/h3H,1-2H3,(H,11,15)(H3,10,12,13,14,16)","pKa1",8.46,20,,"O5, O6","Uncertain","P32",,,"pteridine, 2-amino-6,7-dihydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7047","CC(C)Oc1nc(N)nc2nc(O)c(O)nc12","InChI=1S/C9H11N5O3/c1-3(2)17-8-4-5(13-9(10)14-8)12-7(16)6(15)11-4/h3H,1-2H3,(H,11,15)(H3,10,12,13,14,16)","pKa2",12.2,20,,"O5, O6","Uncertain","P32",,,"pteridine, 2-amino-6,7-dihydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7048","Cc1nc2nc(N)nc(O)c2nc1O","InChI=1S/C7H7N5O2/c1-2-5(13)10-3-4(9-2)11-7(8)12-6(3)14/h1H3,(H,10,13)(H3,8,9,11,12,14)","pKaH1",2.17,20,"Insufficient details",,"Uncertain","P25",,,"pteridine, 2-amino-4,6-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7048","Cc1nc2nc(N)nc(O)c2nc1O","InChI=1S/C7H7N5O2/c1-2-5(13)10-3-4(9-2)11-7(8)12-6(3)14/h1H3,(H,10,13)(H3,8,9,11,12,14)","pKa1",7.56,20,"Insufficient details",,"Uncertain","P25",,,"pteridine, 2-amino-4,6-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7048","Cc1nc2nc(N)nc(O)c2nc1O","InChI=1S/C7H7N5O2/c1-2-5(13)10-3-4(9-2)11-7(8)12-6(3)14/h1H3,(H,10,13)(H3,8,9,11,12,14)","pKa2",9.6,20,"Insufficient details",,"Uncertain","P25",,,"pteridine, 2-amino-4,6-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7049","CN(C)c1nc(N)nc2nccnc12","InChI=1S/C8H10N6/c1-14(2)7-5-6(11-4-3-10-5)12-8(9)13-7/h3-4H,1-2H3,(H2,9,11,12,13)","pKaH1",6.06,20,"C=0.001M","E3bg","Approximate","K29",,,"pteridine, 2-amino-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7050","CN(C)c1nc(N)c2nccnc2n1","InChI=1S/C8H10N6/c1-14(2)8-12-6(9)5-7(13-8)11-4-3-10-5/h3-4H,1-2H3,(H2,9,11,12,13)","pKaH1",5.34,20,"C=0.001M","E3bg","Approximate","K29",,,"pteridine, 4-amino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7051","CN(C)c1nc(N)nc2ncc(=O)[nH]c12","InChI=1S/C8H10N6O/c1-14(2)7-5-6(12-8(9)13-7)10-3-4(15)11-5/h3H,1-2H3,(H,11,15)(H2,9,10,12,13)","pKaH1",4.9,20,"C=0.001M","E3bg","Approximate","K30",,,"pteridine, 2-amino-4-dimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7051","CN(C)c1nc(N)nc2ncc(=O)[nH]c12","InChI=1S/C8H10N6O/c1-14(2)7-5-6(12-8(9)13-7)10-3-4(15)11-5/h3H,1-2H3,(H,11,15)(H2,9,10,12,13)","pKa1",7.5,20,"C=0.001M","E3bg","Approximate","K30",,,"pteridine, 2-amino-4-dimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7052","CN(C)c1nc(N)nc2[nH]c(=O)cnc12","InChI=1S/C8H10N6O/c1-14(2)7-5-6(12-8(9)13-7)11-4(15)3-10-5/h3H,1-2H3,(H3,9,11,12,13,15)","pKaH1",2.69,20,,"O","Uncertain","K30",,,"pteridine, 2-amino-4-dimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7052","CN(C)c1nc(N)nc2[nH]c(=O)cnc12","InChI=1S/C8H10N6O/c1-14(2)7-5-6(12-8(9)13-7)11-4(15)3-10-5/h3H,1-2H3,(H3,9,11,12,13,15)","pKa1",8.45,20,,"O","Uncertain","K30",,,"pteridine, 2-amino-4-dimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7053","CN(C)c1nc(N)c2[nH]c(=O)cnc2n1","InChI=1S/C8H10N6O/c1-14(2)8-12-6(9)5-7(13-8)10-3-4(15)11-5/h3H,1-2H3,(H,11,15)(H2,9,10,12,13)","pKaH1",4.4,20,"C=0.001M","E3bg","Uncertain","K30",,,"pteridine, 4-amino-2-dimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7053","CN(C)c1nc(N)c2[nH]c(=O)cnc2n1","InChI=1S/C8H10N6O/c1-14(2)8-12-6(9)5-7(13-8)10-3-4(15)11-5/h3H,1-2H3,(H,11,15)(H2,9,10,12,13)","pKa1",7.36,20,"C=0.001M","E3bg","Uncertain","K30",,,"pteridine, 4-amino-2-dimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7054","CN(C)c1nc(N)c2ncc(=O)[nH]c2n1","InChI=1S/C8H10N6O/c1-14(2)8-12-6(9)5-7(13-8)11-4(15)3-10-5/h3H,1-2H3,(H3,9,11,12,13,15)","pKaH1",2.57,,,"O","Uncertain","K30",,,"pteridine, 4-amino-2-dimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7054","CN(C)c1nc(N)c2ncc(=O)[nH]c2n1","InChI=1S/C8H10N6O/c1-14(2)8-12-6(9)5-7(13-8)11-4(15)3-10-5/h3H,1-2H3,(H3,9,11,12,13,15)","pKa1",8.81,,,"O","Uncertain","K30",,,"pteridine, 4-amino-2-dimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7055","CCOc1cnc2nc(N)nc(O)c2n1","InChI=1S/C8H9N5O2/c1-2-15-4-3-10-6-5(11-4)7(14)13-8(9)12-6/h3H,2H2,1H3,(H3,9,10,12,13,14)","pKaH1",2.52,20,,"O","Uncertain","P31",,,"pteridine, 2-amino-6-ethoxy-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7055","CCOc1cnc2nc(N)nc(O)c2n1","InChI=1S/C8H9N5O2/c1-2-15-4-3-10-6-5(11-4)7(14)13-8(9)12-6/h3H,2H2,1H3,(H3,9,10,12,13,14)","pKa1",8.23,20,,"O","Uncertain","P31",,,"pteridine, 2-amino-6-ethoxy-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7056","CCOC(=O)c1nc2c(OC(C)C)nc(N)nc2n(C)c1=O","InChI=1S/C13H17N5O4/c1-5-21-12(20)8-11(19)18(4)9-7(15-8)10(22-6(2)3)17-13(14)16-9/h6H,5H2,1-4H3,(H2,14,16,17)","pKaH1",-0.46,20,,"O6","Uncertain","P32",,,"pteridine, 2-amino-6-ethoxycarbonyl-7,8-dihydro-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7057","CCOC(=O)c1nc2c(OC)nc(N)nc2n(C)c1=O","InChI=1S/C11H13N5O4/c1-4-20-10(18)6-9(17)16(2)7-5(13-6)8(19-3)15-11(12)14-7/h4H2,1-3H3,(H2,12,14,15)","pKaH1",-0.6,20,,"O6","Uncertain","P32",,,"pteridine, 2-amino-6-ethoxycarbonyl-7,8-dihydro-4-methoxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7058","CCOC(=O)c1nc2c(OC(C)C)nc(N)nc2nc1O","InChI=1S/C12H15N5O4/c1-4-20-11(19)7-9(18)15-8-6(14-7)10(21-5(2)3)17-12(13)16-8/h5H,4H2,1-3H3,(H3,13,15,16,17,18)","pKaH1",0.35,20,,"O5, O6","Uncertain","P32",,,"pteridine, 2-amino-6-ethoxycarbonyl-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7058","CCOC(=O)c1nc2c(OC(C)C)nc(N)nc2nc1O","InChI=1S/C12H15N5O4/c1-4-20-11(19)7-9(18)15-8-6(14-7)10(21-5(2)3)17-12(13)16-8/h5H,4H2,1-3H3,(H3,13,15,16,17,18)","pKa1",7.8,20,,"O5, O6","Uncertain","P32",,,"pteridine, 2-amino-6-ethoxycarbonyl-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7059","CC1N(C)c2c(nc(N)n(C)c2=O)NC1(C)C","InChI=1S/C11H19N5O/c1-6-11(2,3)14-8-7(15(6)4)9(17)16(5)10(12)13-8/h6,14H,1-5H3,(H2,12,13)","pKaH1",5.75,20,,"O","Uncertain","P27",,,"pteridine, 2-amino-3,4,5,6,7,8-hexahydro-3,5,6,7,7-pentamethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7060","Nc1ncc2ncc(O)nc2n1","InChI=1S/C6H5N5O/c7-6-9-1-3-5(11-6)10-4(12)2-8-3/h1-2H,(H3,7,9,10,11,12)","pKaH1",1.5,20,,"O","Uncertain","P34",,,"pteridine, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7060","Nc1ncc2ncc(O)nc2n1","InChI=1S/C6H5N5O/c7-6-9-1-3-5(11-6)10-4(12)2-8-3/h1-2H,(H3,7,9,10,11,12)","pKa1",7.5,20,,"E3bg","Uncertain","P34",,,"pteridine, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7061","Nc1nc(O)nc2nccnc12","InChI=1S/C6H5N5O/c7-4-3-5(9-2-1-8-3)11-6(12)10-4/h1-2H,(H3,7,9,10,11,12)","pKaH1",3.05,20,,"O5","Uncertain","P30",,,"pteridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7061","Nc1nc(O)nc2nccnc12","InChI=1S/C6H5N5O/c7-4-3-5(9-2-1-8-3)11-6(12)10-4/h1-2H,(H3,7,9,10,11,12)","pKa1",10.24,20,,"O5","Uncertain","P30",,,"pteridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7062","Nc1ncnc2ncc(O)nc12","InChI=1S/C6H5N5O/c7-5-4-6(10-2-9-5)8-1-3(12)11-4/h1-2H,(H,11,12)(H2,7,8,9,10)","pKaH1",3.39,20,,"O5","Uncertain","S43",,,"pteridine, 4-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7063","Nc1ncnc2nc(O)cnc12","InChI=1S/C6H5N5O/c7-5-4-6(10-2-9-5)11-3(12)1-8-4/h1-2H,(H3,7,9,10,11,12)","pKaH1",2.27,20,,"O5","Uncertain","S43",,,"pteridine, 4-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7063","Nc1ncnc2nc(O)cnc12","InChI=1S/C6H5N5O/c7-5-4-6(10-2-9-5)11-3(12)1-8-4/h1-2H,(H3,7,9,10,11,12)","pKa1",7.52,20,,"O5","Uncertain","S43",,,"pteridine, 4-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7064","Nc1cnc2c(O)ncnc2n1","InChI=1S/C6H5N5O/c7-3-1-8-4-5(11-3)9-2-10-6(4)12/h1-2H,(H3,7,9,10,11,12)","pKaH1",1.23,20,"Ho scale, aq. HCl solutions","O6","Approximate","B89",,,"pteridine, 7-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7064","Nc1cnc2c(O)ncnc2n1","InChI=1S/C6H5N5O/c7-3-1-8-4-5(11-3)9-2-10-6(4)12/h1-2H,(H3,7,9,10,11,12)","pKa1",8.92,20,"I=0.01","O5","Approximate","B89",,,"pteridine, 7-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7065","Cc1nc2nc(O)nc(N)c2nc1C","InChI=1S/C8H9N5O/c1-3-4(2)11-7-5(10-3)6(9)12-8(14)13-7/h1-2H3,(H3,9,11,12,13,14)","pKaH1",3.41,20,,"O5","Approximate","P30",,,"pteridine, 4-amino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7065","Cc1nc2nc(O)nc(N)c2nc1C","InChI=1S/C8H9N5O/c1-3-4(2)11-7-5(10-3)6(9)12-8(14)13-7/h1-2H3,(H3,9,11,12,13,14)","pKa1",10.53,20,,"O5","Approximate","P30",,,"pteridine, 4-amino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7066","CC(C)Oc1nc(N)nc2nc(O)cnc12","InChI=1S/C9H11N5O2/c1-4(2)16-8-6-7(13-9(10)14-8)12-5(15)3-11-6/h3-4H,1-2H3,(H3,10,12,13,14,15)","pKaH1",0.74,20,,"O5, O6","Uncertain","P32",,,"pteridine, 2-amino-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7066","CC(C)Oc1nc(N)nc2nc(O)cnc12","InChI=1S/C9H11N5O2/c1-4(2)16-8-6-7(13-9(10)14-8)12-5(15)3-11-6/h3-4H,1-2H3,(H3,10,12,13,14,15)","pKa1",7.6,20,,"O5, O6","Uncertain","P32",,,"pteridine, 2-amino-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7067","Cc1nc2c(OC(C)C)nc(N)nc2nc1O","InChI=1S/C10H13N5O2/c1-4(2)17-9-6-7(14-10(11)15-9)13-8(16)5(3)12-6/h4H,1-3H3,(H3,11,13,14,15,16)","pKaH1",1.14,20,,"O5, O6","Uncertain","P32",,,"pteridine, 2-amino-7-hydroxy-4-isopropyloxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7067","Cc1nc2c(OC(C)C)nc(N)nc2nc1O","InChI=1S/C10H13N5O2/c1-4(2)17-9-6-7(14-10(11)15-9)13-8(16)5(3)12-6/h4H,1-3H3,(H3,11,13,14,15,16)","pKa1",7.8,20,,"O5, O6","Uncertain","P32",,,"pteridine, 2-amino-7-hydroxy-4-isopropyloxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7068","COc1cnc2nc(N)nc(O)c2n1","InChI=1S/C7H7N5O2/c1-14-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H,1H3,(H3,8,9,11,12,13)","pKaH1",2.37,20,,"O","Uncertain","P31",,,"pteridine, 2-amino-4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7068","COc1cnc2nc(N)nc(O)c2n1","InChI=1S/C7H7N5O2/c1-14-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H,1H3,(H3,8,9,11,12,13)","pKa1",8.15,20,,"O","Uncertain","P31",,,"pteridine, 2-amino-4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7069","Cc1nc2c(N)ncnc2nc1O","InChI=1S/C7H7N5O/c1-3-7(13)12-6-4(11-3)5(8)9-2-10-6/h2H,1H3,(H3,8,9,10,12,13)","pKaH1",2.8,20,,"O5","Uncertain","S43",,,"pteridine, 4-amino-7-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7069","Cc1nc2c(N)ncnc2nc1O","InChI=1S/C7H7N5O/c1-3-7(13)12-6-4(11-3)5(8)9-2-10-6/h2H,1H3,(H3,8,9,10,12,13)","pKa1",8.13,20,,"O5","Uncertain","S43",,,"pteridine, 4-amino-7-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7070","CSc1nc(N)c2ncc(O)nc2n1","InChI=1S/C7H7N5OS/c1-14-7-11-5(8)4-6(12-7)10-3(13)2-9-4/h2H,1H3,(H3,8,10,11,12,13)","pKaH1",1.56,20,,"O6","Uncertain","S43",,,"pteridine, 4-amino-7-hydroxy-2-methylmercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7071","CCCOc1cnc2nc(N)nc(O)c2n1","InChI=1S/C9H11N5O2/c1-2-3-16-5-4-11-7-6(12-5)8(15)14-9(10)13-7/h4H,2-3H2,1H3,(H3,10,11,13,14,15)","pKaH1",2.37,20,,"O","Uncertain","P31",,,"pteridine, 2-amino-4-hydroxy-6-n-propyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7071","CCCOc1cnc2nc(N)nc(O)c2n1","InChI=1S/C9H11N5O2/c1-2-3-16-5-4-11-7-6(12-5)8(15)14-9(10)13-7/h4H,2-3H2,1H3,(H3,10,11,13,14,15)","pKa1",8.1,20,,"O","Uncertain","P31",,,"pteridine, 2-amino-4-hydroxy-6-n-propyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7072","COc1nc(N)c2nccnc2n1","InChI=1S/C7H7N5O/c1-13-7-11-5(8)4-6(12-7)10-3-2-9-4/h2-3H,1H3,(H2,8,10,11,12)","pKaH1",3.25,20,,"O5","Uncertain","P30",,,"pteridine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7073","COc1cnc2c(N)ncnc2n1","InChI=1S/C7H7N5O/c1-13-4-2-9-5-6(8)10-3-11-7(5)12-4/h2-3H,1H3,(H2,8,10,11,12)","pKaH1",2,20,,"O5","Uncertain","S43",,,"pteridine, 4-amino-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7074","COc1nc(N)c2nc(C)c(C)nc2n1","InChI=1S/C9H11N5O/c1-4-5(2)12-8-6(11-4)7(10)13-9(14-8)15-3/h1-3H3,(H2,10,12,13,14)","pKaH1",3.56,20,,"O5","Approximate","P30",,,"pteridine, 4-amino-2-methoxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7075","CNc1ncnc2nc(N)cnc12","InChI=1S/C7H8N6/c1-9-6-5-7(12-3-11-6)13-4(8)2-10-5/h2-3H,1H3,(H3,8,9,11,12,13)","pKaH1",5.08,20,"C=0.01M","E3bg","Approximate","B89",,,"pteridine, 7-amino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7076","Cc1nc2c(=O)[nH]c(N)nc2n(C)c1=O","InChI=1S/C8H9N5O2/c1-3-7(15)13(2)5-4(10-3)6(14)12-8(9)11-5/h1-2H3,(H3,9,11,12,14)","pKaH1",-0.2,20,"C=2x10-5M, in aq. HCl solutions","O6","Uncertain","B20",,,"pteridine, 2-amino-3,4,7,8-tetrahydro-6,8-dimethyl-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7076","Cc1nc2c(=O)[nH]c(N)nc2n(C)c1=O","InChI=1S/C8H9N5O2/c1-3-7(15)13(2)5-4(10-3)6(14)12-8(9)11-5/h1-2H3,(H3,9,11,12,14)","pKa1",8.54,20,"C=2x10-5M. I=0.01","O5","Uncertain","B20",,,"pteridine, 2-amino-3,4,7,8-tetrahydro-6,8-dimethyl-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7077","Cn1c(N)nc2c(c1=O)N=C(O)C(C)(C)N2","InChI=1S/C9H13N5O2/c1-9(2)7(16)11-4-5(13-9)12-8(10)14(3)6(4)15/h13H,1-3H3,(H2,10,12)(H,11,16)","pKaH1",1.34,20,,"O","Uncertain","P27",,,"pteridine, 2-amino-3,4,7,8-tetrahydro-6-hydroxy-3,7,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7077","Cn1c(N)nc2c(c1=O)N=C(O)C(C)(C)N2","InChI=1S/C9H13N5O2/c1-9(2)7(16)11-4-5(13-9)12-8(10)14(3)6(4)15/h13H,1-3H3,(H2,10,12)(H,11,16)","pKa1",13.51,20,,"O","Uncertain","P27",,,"pteridine, 2-amino-3,4,7,8-tetrahydro-6-hydroxy-3,7,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7078","CC1=Nc2c(nc(N)n(C)c2=O)NC1(C)C","InChI=1S/C10H15N5O/c1-5-10(2,3)14-7-6(12-5)8(16)15(4)9(11)13-7/h14H,1-4H3,(H2,11,13)","pKaH1",4.13,20,,"E3bg","Uncertain","P37",,,"pteridine, 2-amino-3,4,7,8-tetrahydro-3,6,7,7-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7079","Cc1nc2nc(N)n(C)c(=O)c2n(C)c1=O","InChI=1S/C9H11N5O2/c1-4-7(15)13(2)5-6(11-4)12-9(10)14(3)8(5)16/h1-3H3,(H2,10,12)","pKaH1",2,20,"Insufficient details",,"Uncertain","P25",,,"pteridine, 2-amino-3,4,5,6-tetrahydro-3,5,7-trimethyl-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7080","Oc1nc(Nc2ccccc2)c2nccnc2n1","InChI=1S/C12H9N5O/c18-12-16-10-9(13-6-7-14-10)11(17-12)15-8-4-2-1-3-5-8/h1-7H,(H2,14,15,16,17,18)","pKaH1",1.76,20,,"O5, O6","Uncertain","P30",,,"pteridine, 4-anilino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7080","Oc1nc(Nc2ccccc2)c2nccnc2n1","InChI=1S/C12H9N5O/c18-12-16-10-9(13-6-7-14-10)11(17-12)15-8-4-2-1-3-5-8/h1-7H,(H2,14,15,16,17,18)","pKa1",11.49,20,,"O5, O6","Uncertain","P30",,,"pteridine, 4-anilino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7081","CN(C)c1nc2c(c(N(C)C)n1)N(C(=O)c1ccccc1)CCN2","InChI=1S/C17H22N6O/c1-21(2)15-13-14(19-17(20-15)22(3)4)18-10-11-23(13)16(24)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3,(H,18,19,20)","pKaH1",5.66,20,"C=0.001M","E3bg","Approximate","K29",,,"pteridine, 5-benzoyl-2,4-bisdimethylamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7082","Oc1nc(NCc2ccccc2)c2nccnc2n1","InChI=1S/C13H11N5O/c19-13-17-11-10(14-6-7-15-11)12(18-13)16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,15,16,17,18,19)","pKaH1",2.04,20,,"O6, O7","Uncertain","P30",,,"pteridine, 4-benzylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7082","Oc1nc(NCc2ccccc2)c2nccnc2n1","InChI=1S/C13H11N5O/c19-13-17-11-10(14-6-7-15-11)12(18-13)16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,15,16,17,18,19)","pKa1",12.41,20,,"O6, O7","Uncertain","P30",,,"pteridine, 4-benzylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7083","CC1=Nc2c(O)nc(O)nc2N(Cc2ccccc2)C1C","InChI=1S/C15H16N4O2/c1-9-10(2)19(8-11-6-4-3-5-7-11)13-12(16-9)14(20)18-15(21)17-13/h3-7,10H,8H2,1-2H3,(H2,17,18,20,21)","pKaH1",0.25,20,,"O6","Uncertain","P28",,,"pteridine, 8-benzyl-7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7083","CC1=Nc2c(O)nc(O)nc2N(Cc2ccccc2)C1C","InChI=1S/C15H16N4O2/c1-9-10(2)19(8-11-6-4-3-5-7-11)13-12(16-9)14(20)18-15(21)17-13/h3-7,10H,8H2,1-2H3,(H2,17,18,20,21)","pKa1",9.04,20,,"E3bg","Approximate","P28",,,"pteridine, 8-benzyl-7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7084","O=c1cnc2cncnc2n1Cc1ccccc1","InChI=1S/C13H10N4O/c18-12-7-15-11-6-14-9-16-13(11)17(12)8-10-4-2-1-3-5-10/h1-7,9H,8H2","pKaH1",0.79,20,,"O6","Approximate","B83",,,"pteridine, 8-benzyl-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7085","CCN1CC2=C(N=C1O)N(Cc1ccccc1)C(C)C(C)=N2","InChI=1S/C17H22N4O/c1-4-20-11-15-16(19-17(20)22)21(13(3)12(2)18-15)10-14-8-6-5-7-9-14/h5-9,13H,4,10-11H2,1-3H3,(H,19,22)","pKaH1",0.15,20,,"O6","Approximate","P28",,,"pteridine, 8-benzyl-3-ethyl-3,4,7,8-tetrahydro-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7085","CCN1CC2=C(N=C1O)N(Cc1ccccc1)C(C)C(C)=N2","InChI=1S/C17H22N4O/c1-4-20-11-15-16(19-17(20)22)21(13(3)12(2)18-15)10-14-8-6-5-7-9-14/h5-9,13H,4,10-11H2,1-3H3,(H,19,22)","pKa1",0.95,20,,"O5","Approximate","P28",,,"pteridine, 8-benzyl-3-ethyl-3,4,7,8-tetrahydro-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7086","Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)C(c1ccccc1)N2Cc1ccccc1","InChI=1S/C26H22N4O2/c1-29-25(31)22-24(28-26(29)32)30(17-18-11-5-2-6-12-18)23(20-15-9-4-10-16-20)21(27-22)19-13-7-3-8-14-19/h2-16,23H,17H2,1H3,(H,28,32)","pKaH1",-0.57,20,,"O6","Uncertain","P28",,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3-methyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7086","Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)C(c1ccccc1)N2Cc1ccccc1","InChI=1S/C26H22N4O2/c1-29-25(31)22-24(28-26(29)32)30(17-18-11-5-2-6-12-18)23(20-15-9-4-10-16-20)21(27-22)19-13-7-3-8-14-19/h2-16,23H,17H2,1H3,(H,28,32)","pKa1",10.1,20,,"O5","Uncertain","P28",,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3-methyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7087","Cn1c(O)nc2c(c1=O)N=CCN2Cc1ccccc1","InChI=1S/C14H14N4O2/c1-17-13(19)11-12(16-14(17)20)18(8-7-15-11)9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,16,20)","pKaH1",-0.69,20,,"O6","Uncertain","P28",,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7087","Cn1c(O)nc2c(c1=O)N=CCN2Cc1ccccc1","InChI=1S/C14H14N4O2/c1-17-13(19)11-12(16-14(17)20)18(8-7-15-11)9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,16,20)","pKa1",9.95,20,,"O5","Approximate","P28",,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7088","CC1=Nc2c(nc(O)n(C)c2=O)N(Cc2ccccc2)C1C","InChI=1S/C16H18N4O2/c1-10-11(2)20(9-12-7-5-4-6-8-12)14-13(17-10)15(21)19(3)16(22)18-14/h4-8,11H,9H2,1-3H3,(H,18,22)","pKaH1",0.1,20,,"O6","Approximate","P28",,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7088","CC1=Nc2c(nc(O)n(C)c2=O)N(Cc2ccccc2)C1C","InChI=1S/C16H18N4O2/c1-10-11(2)20(9-12-7-5-4-6-8-12)14-13(17-10)15(21)19(3)16(22)18-14/h4-8,11H,9H2,1-3H3,(H,18,22)","pKa1",9.37,20,,"O5","Approximate","P28",,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7089","CC(=O)Nc1nc(NC(C)=O)c2nccnc2n1","InChI=1S/C10H10N6O2/c1-5(17)13-9-7-8(12-4-3-11-7)15-10(16-9)14-6(2)18/h3-4H,1-2H3,(H2,12,13,14,15,16,17,18)","pKaH1",2.02,20,,"O","Uncertain","K29",,,"pteridine, 2,4-bisacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7090","CC(=O)Nc1nc(NC(C)=O)c2c(n1)N(C(C)=O)CCN2C(C)=O","InChI=1S/C14H18N6O4/c1-7(21)15-12-11-13(18-14(17-12)16-8(2)22)20(10(4)24)6-5-19(11)9(3)23/h5-6H2,1-4H3,(H2,15,16,17,18,21,22)","pKaH1",2.12,20,,"O8","Uncertain","K29",,,"pteridine, 2,4-bisacetamido-5,8-diacetyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7091","CN(C)c1nc(N(C)C)c2[nH]c(=O)cnc2n1","InChI=1S/C10H14N6O/c1-15(2)9-7-8(11-5-6(17)12-7)13-10(14-9)16(3)4/h5H,1-4H3,(H,12,17)","pKaH1",5.1,20,"C=0.001M","E3bg","Approximate","K30",,,"pteridine, 2,4-bisdimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7091","CN(C)c1nc(N(C)C)c2[nH]c(=O)cnc2n1","InChI=1S/C10H14N6O/c1-15(2)9-7-8(11-5-6(17)12-7)13-10(14-9)16(3)4/h5H,1-4H3,(H,12,17)","pKa1",8.02,20,"C=0.001M","E3bg","Approximate","K30",,,"pteridine, 2,4-bisdimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7092","CN(C)c1nc(N(C)C)c2ncc(=O)[nH]c2n1","InChI=1S/C10H14N6O/c1-15(2)9-7-8(12-6(17)5-11-7)13-10(14-9)16(3)4/h5H,1-4H3,(H,12,13,14,17)","pKaH1",2.78,20,,"O","Uncertain","K30",,,"pteridine, 2,4-bisdimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7092","CN(C)c1nc(N(C)C)c2ncc(=O)[nH]c2n1","InChI=1S/C10H14N6O/c1-15(2)9-7-8(12-6(17)5-11-7)13-10(14-9)16(3)4/h5H,1-4H3,(H,12,13,14,17)","pKa1",9.37,20,,"O","Uncertain","K30",,,"pteridine, 2,4-bisdimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7093","CN(C)c1nc2c(c(N(C)C)n1)NC(=O)CN2","InChI=1S/C10H16N6O/c1-15(2)9-7-8(11-5-6(17)12-7)13-10(14-9)16(3)4/h5H2,1-4H3,(H,12,17)(H,11,13,14)","pKaH1",5.16,20,"C=0.001M","E3bg","Approximate","K30",,,"pteridine, 2,4-bisdimethylamino-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7094","CNc1nc(NC)c2nccnc2n1","InChI=1S/C8H10N6/c1-9-6-5-7(12-4-3-11-5)14-8(10-2)13-6/h3-4H,1-2H3,(H2,9,10,12,13,14)","pKaH1",6.15,20,"C=0.001M","E3bg","Approximate","K29",,,"pteridine, 2,4-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7095","CCCCNc1ncc2nccnc2n1","InChI=1S/C10H13N5/c1-2-3-4-13-10-14-7-8-9(15-10)12-6-5-11-8/h5-7H,2-4H2,1H3,(H,12,13,14,15)","pKaH1",3.97,20,"C=0.001M","E3bg","Approximate","B80",,,"pteridine, 2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7096","CCC(C)Nc1ncc2nccnc2n1","InChI=1S/C10H13N5/c1-3-7(2)14-10-13-6-8-9(15-10)12-5-4-11-8/h4-7H,3H2,1-2H3,(H,12,13,14,15)","pKaH1",3.75,20,"I=0.01","O5","Approximate","B80",,,"pteridine, 2-sec-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7097","CC(C)(C)Nc1ncc2nccnc2n1","InChI=1S/C10H13N5/c1-10(2,3)15-9-13-6-7-8(14-9)12-5-4-11-7/h4-6H,1-3H3,(H,12,13,14,15)","pKaH1",3.33,20,"I=0.01","O5","Approximate","B80",,,"pteridine, 2-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7098","CCC(C)Nc1nc(C)c2nc(C)c(C)nc2n1","InChI=1S/C13H19N5/c1-6-7(2)14-13-17-10(5)11-12(18-13)16-9(4)8(3)15-11/h7H,6H2,1-5H3,(H,14,16,17,18)","pKaH1",3.25,20,"I=0.01","O5","Approximate","B80",,,"pteridine, 2-sec-butylamino-4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7099","Clc1cnc2ncncc2n1","InChI=1S/C6H3ClN4/c7-5-2-9-6-4(11-5)1-8-3-10-6/h1-3H","pKaH1",3.67,20,"equilibrium pK, cation covalently hydrated","O5","Uncertain","A16",,,"pteridine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7099","Clc1cnc2ncncc2n1","InChI=1S/C6H3ClN4/c7-5-2-9-6-4(11-5)1-8-3-10-6/h1-3H","pK(covalently hydrated)",4.17,20,"pK value of covalently hydrated species","O5","Uncertain","A16",,,"pteridine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"other",, +"perrin_supp7100","Clc1cnc2cncnc2n1","InChI=1S/C6H3ClN4/c7-5-2-9-4-1-8-3-10-6(4)11-5/h1-3H","pKaH1",3.21,20,"equilibrium pK, cation covalently hydrated","O5","Approximate","A16",,,"pteridine, 7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7100","Clc1cnc2cncnc2n1","InChI=1S/C6H3ClN4/c7-5-2-9-4-1-8-3-10-6(4)11-5/h1-3H","pK(covalently hydrated)",3.74,20,"pK value of covalently hydrated species","O5","Uncertain","A16",,,"pteridine, 7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"other",, +"perrin_supp7101","Cc1nc2cnc(N(C)C)nc2n(C2CCCCC2)c1=O","InChI=1S/C15H21N5O/c1-10-14(21)20(11-7-5-4-6-8-11)13-12(17-10)9-16-15(18-13)19(2)3/h9,11H,4-8H2,1-3H3","pKaH1",2.77,20,,"O","Uncertain","P26",,,"pteridine, 8-cyclohexyl-2-dimethylamino-7,8-dihydro-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7102","CC(=O)N1CCN(C(C)=O)c2c(N(C)C)nc(N(C)C)nc21","InChI=1S/C14H22N6O2/c1-9(21)19-7-8-20(10(2)22)13-11(19)12(17(3)4)15-14(16-13)18(5)6/h7-8H2,1-6H3","pKaH1",3.74,20,"C=0.001M","E3bg","Approximate","K29",,,"pteridine, 5,8-diacetyl-2,4-bidismethylamino-5,6,7,8-tetrahydro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7103","Nc1nc2cncnc2nc1N","InChI=1S/C6H6N6/c7-4-5(8)12-6-3(11-4)1-9-2-10-6/h1-2H,(H2,7,11)(H2,8,9,10,12)","pKaH1",3.49,20,"I=0.01","O5","Approximate","A17",,,"pteridine, 6,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7103","Nc1nc2cncnc2nc1N","InChI=1S/C6H6N6/c7-4-5(8)12-6-3(11-4)1-9-2-10-6/h1-2H,(H2,7,11)(H2,8,9,10,12)","pKaH2",-0.35,20,"Ho scale","O6","Uncertain","A17",,,"pteridine, 6,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7104","Nc1nc(N)c2c(n1)NCCN2C(=O)c1ccccc1","InChI=1S/C13H14N6O/c14-10-9-11(18-13(15)17-10)16-6-7-19(9)12(20)8-4-2-1-3-5-8/h1-5H,6-7H2,(H5,14,15,16,17,18)","pKaH1",5.91,20,"C=0.001M","E3bg","Approximate","K29",,,"pteridine, 2,4-diamino-5-benzoyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7105","Nc1nc(N)c2nc(C(=O)O)cnc2n1","InChI=1S/C7H6N6O2/c8-4-3-5(13-7(9)12-4)10-1-2(11-3)6(14)15/h1H,(H,14,15)(H4,8,9,10,12,13)","pKaH1",1.94,20,"I=0.1","O5","Approximate","B74",,,"pteridine, 2,4-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7105","Nc1nc(N)c2nc(C(=O)O)cnc2n1","InChI=1S/C7H6N6O2/c8-4-3-5(13-7(9)12-4)10-1-2(11-3)6(14)15/h1H,(H,14,15)(H4,8,9,10,12,13)","pKa1",5.17,20,"I=0.1","O5","Approximate","B74",,,"pteridine, 2,4-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7105","Nc1nc(N)c2nc(C(=O)O)cnc2n1","InChI=1S/C7H6N6O2/c8-4-3-5(13-7(9)12-4)10-1-2(11-3)6(14)15/h1H,(H,14,15)(H4,8,9,10,12,13)","pKaH1",1.4,"not_stated","I=0.1","O","Uncertain","D13",,,"pteridine, 2,4-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7105","Nc1nc(N)c2nc(C(=O)O)cnc2n1","InChI=1S/C7H6N6O2/c8-4-3-5(13-7(9)12-4)10-1-2(11-3)6(14)15/h1H,(H,14,15)(H4,8,9,10,12,13)","pKa1",5,"not_stated","I=0.1","O","Uncertain","D13",,,"pteridine, 2,4-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7106","Nc1nc(N)c2c(n1)NCCN2C(=O)CCl","InChI=1S/C8H11ClN6O/c9-3-4(16)15-2-1-12-7-5(15)6(10)13-8(11)14-7/h1-3H2,(H5,10,11,12,13,14)","pKaH1",5.7,20,"C=0.001M","E3bg","Approximate","K29",,,"pteridine, 2,4-diamino-5-chloroacetyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7107","CC(C)Oc1nc(N)nc2nc(N)c(C#N)nc12","InChI=1S/C10H11N7O/c1-4(2)18-9-6-8(16-10(13)17-9)15-7(12)5(3-11)14-6/h4H,1-2H3,(H4,12,13,15,16,17)","pKaH1",4.1,20,,"O5","Uncertain","P32",,,"pteridine, 2,7-diamino-6-cyano-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7108","COC1=Nc2c(N)nc(N)nc2NC1","InChI=1S/C7H10N6O/c1-14-3-2-10-6-4(11-3)5(8)12-7(9)13-6/h2H2,1H3,(H5,8,9,10,12,13)","pKaH1",6.14,20,"C=0.001M","E3bg","Approximate","K30",,,"pteridine, 2,4-diamino-7,8-dihydro-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7109","Nc1nc(N)c2[nH]c(=O)cnc2n1","InChI=1S/C6H6N6O/c7-4-3-5(12-6(8)11-4)9-1-2(13)10-3/h1H,(H,10,13)(H4,7,8,9,11,12)","pKaH1",4.49,20,,"O","Uncertain","K30",,,"pteridine, 2,4-diamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7109","Nc1nc(N)c2[nH]c(=O)cnc2n1","InChI=1S/C6H6N6O/c7-4-3-5(12-6(8)11-4)9-1-2(13)10-3/h1H,(H,10,13)(H4,7,8,9,11,12)","pKa1",7.1,20,,"O","Uncertain","K30",,,"pteridine, 2,4-diamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7110","Nc1nc(N)c2ncc(=O)[nH]c2n1","InChI=1S/C6H6N6O/c7-4-3-5(12-6(8)11-4)10-2(13)1-9-3/h1H,(H5,7,8,10,11,12,13)","pKaH1",2.74,20,,"O","Uncertain","K30",,,"pteridine, 2,4-diamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7110","Nc1nc(N)c2ncc(=O)[nH]c2n1","InChI=1S/C6H6N6O/c7-4-3-5(12-6(8)11-4)10-2(13)1-9-3/h1H,(H5,7,8,10,11,12,13)","pKa1",7.89,20,,"O","Uncertain","K30",,,"pteridine, 2,4-diamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7111","Nc1nc(N)c2c(n1)NCCN2C=O","InChI=1S/C7H10N6O/c8-5-4-6(12-7(9)11-5)10-1-2-13(4)3-14/h3H,1-2H2,(H5,8,9,10,11,12)","pKaH1",5.76,20,"C=0.001M","E3bg","Approximate","K29",,,"pteridine, 2,4-diamino-5-formyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7112","COc1cnc2nc(N)nc(N)c2n1","InChI=1S/C7H8N6O/c1-14-3-2-10-6-4(11-3)5(8)12-7(9)13-6/h2H,1H3,(H4,8,9,10,12,13)","pKaH1",5.51,20,,"O","Uncertain","K30",,,"pteridine, 2,4-diamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7113","Nc1nc(N)c2c(n1)NCCN2","InChI=1S/C6H10N6/c7-4-3-5(10-2-1-9-3)12-6(8)11-4/h9H,1-2H2,(H5,7,8,10,11,12)","pKaH1",6.71,20,"C=0.001M","E3bg","Approximate","K29",,,"pteridine, 2,4-diamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7114","Nc1nc(N)c2c(n1)NCC(=O)N2","InChI=1S/C6H8N6O/c7-4-3-5(12-6(8)11-4)9-1-2(13)10-3/h1H2,(H,10,13)(H5,7,8,9,11,12)","pKaH1",5.34,20,"C=0.001M","E3bg","Approximate","K30",,,"pteridine, 2,4-diamino-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7115","COc1cc(C(=O)N2CCNc3nc(N)nc(N)c32)cc(OC)c1OC","InChI=1S/C16H20N6O4/c1-24-9-6-8(7-10(25-2)12(9)26-3)15(23)22-5-4-19-14-11(22)13(17)20-16(18)21-14/h6-7H,4-5H2,1-3H3,(H5,17,18,19,20,21)","pKaH1",5.77,20,"C=0.001M","E3bg","Approximate","K29",,,"pteridine, 2,4-diamino-5,6,7,8-tetrahydro-5-(3,4,5-trimethoxy)benzoyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7116","Clc1nc2cncnc2nc1Cl","InChI=1S/C6H2Cl2N4/c7-4-5(8)12-6-3(11-4)1-9-2-10-6/h1-2H","pKaH1",3.22,20,"equilibrium pK, cation covalently hydrated","O5","Uncertain","A16",,,"pteridine, 6,7-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7116","Clc1nc2cncnc2nc1Cl","InChI=1S/C6H2Cl2N4/c7-4-5(8)12-6-3(11-4)1-9-2-10-6/h1-2H","pK(covalently hydrated)",3.67,20,"pk value of covalently hydrated species","O5","Uncertain","A16",,,"pteridine, 6,7-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"other",, +"perrin_supp7117","CCOc1nc(C(=O)O)nc2c1NC(OCC)C(OCC)N2","InChI=1S/C13H20N4O5/c1-4-20-10-7-8(15-9(17-10)13(18)19)16-12(22-6-3)11(14-7)21-5-2/h11-12,14H,4-6H2,1-3H3,(H,18,19)(H,15,16,17)","pKaH1",3.6,20,"C=0.002M","E3bg","Approximate","C20",,,"pteridine, 6,7-diethoxy-4-ethoxycarboxy-5,6,7,8-tetrahydro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7118","CCN(CC)c1ncc2nccnc2n1","InChI=1S/C10H13N5/c1-3-15(4-2)10-13-7-8-9(14-10)12-6-5-11-8/h5-7H,3-4H2,1-2H3","pKaH1",3.13,20,,"O5","Approximate","B80",,,"pteridine, 2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7119","C1=Nc2nccnc2CN1","InChI=1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-2,4H,3H2,(H,7,9,10)","pKaH1",6.36,20,"C=5x10-5M","O5","Approximate","A21",,,"pteridine, 3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7120","Cc1nc2c(O)nc(=O)n(C)c2nc1O","InChI=1S/C8H8N4O3/c1-3-6(13)10-5-4(9-3)7(14)11-8(15)12(5)2/h1-2H3,(H,10,13)(H,11,14,15)","pKaH1",-1.3,20,"Ho scale, aq. H2SO4 solutions. Acidic pK values at 3.74, 10.63","O6","Uncertain","P49",,,"pteridine, 1,2-dihydro-4,7-dihydroxy-1,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7121","Cc1nc2c(=O)n(C)c(O)nc2nc1O","InChI=1S/C8H8N4O3/c1-3-6(13)10-5-4(9-3)7(14)12(2)8(15)11-5/h1-2H3,(H2,10,11,13,15)","pKaH1",-1.4,20,"Ho scale, aq. H2SO4 solutions. Acidic pK values at 4.21, 10.45","O6","Uncertain","P49",,,"pteridine, 3,4-dihydro-2,7-dihydroxy-3,6-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7122","Cc1nc2c(O)nc(O)nc2n(C)c1=O","InChI=1S/C8H8N4O3/c1-3-7(14)12(2)5-4(9-3)6(13)11-8(15)10-5/h1-2H3,(H2,10,11,13,15)","pKaH1",-1.65,20,"Ho scale, aq. H2SO4 solutions. Acidic pK values at 4.32, 13.18","O6","Uncertain","P49",,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7123","CC1=Nc2c(O)nc(O)nc2N(CC(O)C(O)C(O)CO)C1C","InChI=1S/C13H20N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h6-8,10,18-21H,3-4H2,1-2H3,(H2,15,16,22,23)","pKaH1",0.56,20,,"O6","Uncertain","P28",,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-8-ribityl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7123","CC1=Nc2c(O)nc(O)nc2N(CC(O)C(O)C(O)CO)C1C","InChI=1S/C13H20N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h6-8,10,18-21H,3-4H2,1-2H3,(H2,15,16,22,23)","pKa1",8.29,20,,"E3bg","Approximate","P28",,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-8-ribityl-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7124","OCCN1CC=Nc2c(O)nc(O)nc21","InChI=1S/C8H10N4O3/c13-4-3-12-2-1-9-5-6(12)10-8(15)11-7(5)14/h1,13H,2-4H2,(H2,10,11,14,15)","pKaH1",-0.5,20,,"O6","Uncertain","P28",,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7124","OCCN1CC=Nc2c(O)nc(O)nc21","InChI=1S/C8H10N4O3/c13-4-3-12-2-1-9-5-6(12)10-8(15)11-7(5)14/h1,13H,2-4H2,(H2,10,11,14,15)","pKa1",9.7,20,,"E3bg","Approximate","P28",,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7125","CC1=Nc2c(O)nc(O)nc2N(CCO)C1C","InChI=1S/C10H14N4O3/c1-5-6(2)14(3-4-15)8-7(11-5)9(16)13-10(17)12-8/h6,15H,3-4H2,1-2H3,(H2,12,13,16,17)","pKaH1",0.5,20,,"O6","Uncertain","P28",,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7125","CC1=Nc2c(O)nc(O)nc2N(CCO)C1C","InChI=1S/C10H14N4O3/c1-5-6(2)14(3-4-15)8-7(11-5)9(16)13-10(17)12-8/h6,15H,3-4H2,1-2H3,(H2,12,13,16,17)","pKa1",9.35,20,,"E3bg","Approximate","P28",,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7126","OCCN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1","InChI=1S/C20H18N4O3/c25-12-11-24-17(14-9-5-2-6-10-14)15(13-7-3-1-4-8-13)21-16-18(24)22-20(27)23-19(16)26/h1-10,17,25H,11-12H2,(H2,22,23,26,27)","pKaH1",-0.13,20,,"O6","Uncertain","P28",,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7126","OCCN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1","InChI=1S/C20H18N4O3/c25-12-11-24-17(14-9-5-2-6-10-14)15(13-7-3-1-4-8-13)21-16-18(24)22-20(27)23-19(16)26/h1-10,17,25H,11-12H2,(H2,22,23,26,27)","pKa1",7.89,20,,"O5","Approximate","P28",,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7127","CC(C)C1=Nc2c(O)nc(O)nc2N(C)C1C(C)C","InChI=1S/C13H20N4O2/c1-6(2)8-10(7(3)4)17(5)11-9(14-8)12(18)16-13(19)15-11/h6-7,10H,1-5H3,(H2,15,16,18,19)","pKaH1",0.72,20,,"O6","Approximate","P28",,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7-diisopropyl-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7127","CC(C)C1=Nc2c(O)nc(O)nc2N(C)C1C(C)C","InChI=1S/C13H20N4O2/c1-6(2)8-10(7(3)4)17(5)11-9(14-8)12(18)16-13(19)15-11/h6-7,10H,1-5H3,(H2,15,16,18,19)","pKa1",8.98,20,,"O5","Approximate","P28",,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7-diisopropyl-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7129","CN1CC=Nc2c(O)nc(O)nc21","InChI=1S/C7H8N4O2/c1-11-3-2-8-4-5(11)9-7(13)10-6(4)12/h2H,3H2,1H3,(H2,9,10,12,13)","pKaH1",-0.1,20,,"O6","Uncertain","P28",,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7129","CN1CC=Nc2c(O)nc(O)nc21","InChI=1S/C7H8N4O2/c1-11-3-2-8-4-5(11)9-7(13)10-6(4)12/h2H,3H2,1H3,(H2,9,10,12,13)","pKa1",9.89,20,,"E3bg","Approximate","P28",,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7130","CN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1","InChI=1S/C19H16N4O2/c1-23-16(13-10-6-3-7-11-13)14(12-8-4-2-5-9-12)20-15-17(23)21-19(25)22-18(15)24/h2-11,16H,1H3,(H2,21,22,24,25)","pKaH1",0.36,20,,"O6","Uncertain","P28",,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-methyl-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7130","CN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1","InChI=1S/C19H16N4O2/c1-23-16(13-10-6-3-7-11-13)14(12-8-4-2-5-9-12)20-15-17(23)21-19(25)22-18(15)24/h2-11,16H,1H3,(H2,21,22,24,25)","pKa1",9.69,20,,"O5","Approximate","P28",,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-methyl-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7131","Cn1c(=O)nc(O)c2ncc(O)nc21","InChI=1S/C7H6N4O3/c1-11-5-4(6(13)10-7(11)14)8-2-3(12)9-5/h2H,1H3,(H,9,12)(H,10,13,14)","pKaH1",-2.4,4,"Ho scale , aq. H2SO4 solutions, Acidic pK values at 3.33, 10.50","O6","Uncertain","P49",,,"pteridine, 1,2-dihydro-4,7-dihydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7132","Cn1c(O)nc2nc(O)cnc2c1=O","InChI=1S/C7H6N4O3/c1-11-6(13)4-5(10-7(11)14)9-3(12)2-8-4/h2H,1H3,(H2,9,10,12,14)","pKaH1",-2.8,20,"Ho scale , aq. H2SO4 solutions, Acidic pK values at, 3.68, 10.20","O6","Uncertain","P49",,,"pteridine, 3,4-dihydro-2,7-dihydroxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7133","Cn1c(=O)cnc2c(O)nc(O)nc21","InChI=1S/C7H6N4O3/c1-11-3(12)2-8-4-5(11)9-7(14)10-6(4)13/h2H,1H3,(H2,9,10,13,14)","pKaH1",-3,20,"Ho scale , aq. H2SO4 solutions, Acidic pK values at 3.62, 12.98","O6","Uncertain","P49",,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7134","CC1=Nc2c(O)nc(O)nc2N(C)C1C","InChI=1S/C9H12N4O2/c1-4-5(2)13(3)7-6(10-4)8(14)12-9(15)11-7/h5H,1-3H3,(H2,11,12,14,15)","pKaH1",0.85,20,,"O6","Uncertain","P28",,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7134","CC1=Nc2c(O)nc(O)nc2N(C)C1C","InChI=1S/C9H12N4O2/c1-4-5(2)13(3)7-6(10-4)8(14)12-9(15)11-7/h5H,1-3H3,(H2,11,12,14,15)","pKa1",9.9,20,,"O5","Approximate","P28",,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7135","OC1=Nc2ncncc2NC1","InChI=1S/C6H6N4O/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1,3,8H,2H2,(H,7,9,10,11)","pKaH1",3.31,20,"I=0.01","O5","Approximate","A18",,,"pteridine, 5,6-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7136","CC1=Nc2nc(C)c(C)nc2C(C)(O)N1","InChI=1S/C10H14N4O/c1-5-6(2)12-9-8(11-5)10(4,15)14-7(3)13-9/h15H,1-4H3,(H,12,13,14)","pKaH1",6.71,20,"rapid-reaction measurements of pKa of “hydrated 2,4,6,7-tetramethylpteridine""","O5","Approximate","A26",,,"pteridine, 3,4-dihydro-4-hydroxy-2,4,6,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7137","Cc1nc2c(OC(C)C)nc(=N)nc-2n(C)c1C","InChI=1S/C12H17N5O/c1-6(2)18-11-9-10(15-12(13)16-11)17(5)8(4)7(3)14-9/h6,13H,1-5H3","pKaH1",7.81,20,,"O5","Uncertain","P29",,,"pteridine, 2,8-dihydro-2-imino-4-isopropyloxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7138","COc1nc(=N)nc2n(C)c(C)c(C)nc1-2","InChI=1S/C10H13N5O/c1-5-6(2)15(3)8-7(12-5)9(16-4)14-10(11)13-8/h11H,1-4H3","pKaH1(cat-ringN)",7.33,20,"equilibrium between cation and ring-opened neutral molecule","O5","Uncertain","P29",,,"pteridine, 2,8-dihydro-2-imino-4-methoxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7138","COc1nc(=N)nc2n(C)c(C)c(C)nc1-2","InChI=1S/C10H13N5O/c1-5-6(2)15(3)8-7(12-5)9(16-4)14-10(11)13-8/h11H,1-4H3","pKaH1(ringcat-ringN)",3.83,20,"equilibrium between ring-opened cation and ring-opened neutral molecule","O5","Uncertain","P29",,,"pteridine, 2,8-dihydro-2-imino-4-methoxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7138","COc1nc(=N)nc2n(C)c(C)c(C)nc1-2","InChI=1S/C10H13N5O/c1-5-6(2)15(3)8-7(12-5)9(16-4)14-10(11)13-8/h11H,1-4H3","pKaH1(cat-N)",9.97,20,"equilibrium between cation and anhydrous neutral molecule","O5","Uncertain","P29",,,"pteridine, 2,8-dihydro-2-imino-4-methoxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7139","Cn1cncc2ncc(=N)nc1-2","InChI=1S/C7H7N5/c1-12-4-9-2-5-7(12)11-6(8)3-10-5/h2-4,8H,1H3","pKaH1",8.28,20,"I=0.01","O5","Approximate","B89",,,"pteridine, 1,7-dihydro-7-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7140","Cn1cnc2nc(=N)cnc-2c1","InChI=1S/C7H7N5/c1-12-3-5-7(10-4-12)11-6(8)2-9-5/h2-4,8H,1H3","pKaH1",6.77,20,"I=0.01","O5","Approximate","B89",,,"pteridine, 3,7-dihydro-7-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7141","CC1=Nc2nccnc2CN1","InChI=1S/C7H8N4/c1-5-10-4-6-7(11-5)9-3-2-8-6/h2-3H,4H2,1H3,(H,9,10,11)","pKaH1",7.26,20,"C=5x10-5M, I=0.01","O5","Approximate","A21",,,"pteridine, 3,4-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7142","Cc1cnc2c(n1)CNC=N2","InChI=1S/C7H8N4/c1-5-2-9-7-6(11-5)3-8-4-10-7/h2,4H,3H2,1H3,(H,8,9,10)","pKaH1",6.66,20,"C=5x10-5M, I=0.01","O5","Approximate","A21",,,"pteridine, 3,4-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7143","CSC1=Nc2nccnc2CN1","InChI=1S/C7H8N4S/c1-12-7-10-4-5-6(11-7)9-3-2-8-5/h2-3H,4H2,1H3,(H,9,10,11)","pKaH1",4.96,20,"I=0.01","O5","Approximate","A20",,,"pteridine, 3,4-dihydro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7144","Oc1nc2cncnc2nc1O","InChI=1S/C6H4N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)","pKaH1",0.9,20,"Ho scale, aq. HCl solutions","O6","Approximate","A17",,,"pteridine, 6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7145","CNc1nc(O)c2nc(C)c(O)nc2n1","InChI=1S/C8H9N5O2/c1-3-6(14)11-5-4(10-3)7(15)13-8(9-2)12-5/h1-2H3,(H3,9,11,12,13,14,15)","pKaH1",2.15,"not_stated","From change of fluorescence spectrum with pH","O","Uncertain","K28",,,"pteridine, 4,7-dihydroxy-6-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7145","CNc1nc(O)c2nc(C)c(O)nc2n1","InChI=1S/C8H9N5O2/c1-3-6(14)11-5-4(10-3)7(15)13-8(9-2)12-5/h1-2H3,(H3,9,11,12,13,14,15)","pKa1",7.75,"not_stated","From change of fluorescence spectrum with pH","O","Uncertain","K28",,,"pteridine, 4,7-dihydroxy-6-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7145","CNc1nc(O)c2nc(C)c(O)nc2n1","InChI=1S/C8H9N5O2/c1-3-6(14)11-5-4(10-3)7(15)13-8(9-2)12-5/h1-2H3,(H3,9,11,12,13,14,15)","pKa2",9.94,"not_stated","From change of fluorescence spectrum with pH","O","Uncertain","K28",,,"pteridine, 4,7-dihydroxy-6-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7146","Sc1nc2cncnc2nc1S","InChI=1S/C6H4N4S2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)","pKaH1",0.74,20,,"O5, O6","Approximate","A17",,,"pteridine, 6,7-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7146","Sc1nc2cncnc2nc1S","InChI=1S/C6H4N4S2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)","pKa1",5.21,20,,"O5, O6","Approximate","A17",,,"pteridine, 6,7-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7146","Sc1nc2cncnc2nc1S","InChI=1S/C6H4N4S2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)","pKa2",8.14,20,,"O5, O6","Approximate","A17",,,"pteridine, 6,7-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7147","Cc1nc2cnc(N(C)C)nc2n(C)c1=O","InChI=1S/C10H13N5O/c1-6-9(16)15(4)8-7(12-6)5-11-10(13-8)14(2)3/h5H,1-4H3","pKaH1",2.62,20,,"O","Uncertain","P26",,,"pteridine, 2-dimethylamino-7,8-dihydro-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7148","Cc1nc2c(N(C)C)ncnc2n(C)c1=O","InChI=1S/C10H13N5O/c1-6-10(16)15(4)9-7(13-6)8(14(2)3)11-5-12-9/h5H,1-4H3","pKaH1",2.42,20,,"O5","Uncertain","S43",,,"pteridine, 4-dimethylamino-7,8-dihydro-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7149","Cc1nc2c(=O)nc(N(C)C)nc-2n(CCO)c1C","InChI=1S/C12H17N5O2/c1-7-8(2)17(5-6-18)10-9(13-7)11(19)15-12(14-10)16(3)4/h18H,5-6H2,1-4H3","pKaH1",5.8,20,,"O5","Approximate","P29",,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7149","Cc1nc2c(=O)nc(N(C)C)nc-2n(CCO)c1C","InChI=1S/C12H17N5O2/c1-7-8(2)17(5-6-18)10-9(13-7)11(19)15-12(14-10)16(3)4/h18H,5-6H2,1-4H3","pKa1",12.59,20,,"O6","Uncertain","P29",,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7150","CN(C)c1nc2n(CCO)ccnc-2c(=O)n1","InChI=1S/C10H13N5O2/c1-14(2)10-12-8-7(9(17)13-10)11-3-4-15(8)5-6-16/h3-4,16H,5-6H2,1-2H3","pKaH1",5.17,20,"C=0.001M","E3bg","Approximate","P29",,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7150","CN(C)c1nc2n(CCO)ccnc-2c(=O)n1","InChI=1S/C10H13N5O2/c1-14(2)10-12-8-7(9(17)13-10)11-3-4-15(8)5-6-16/h3-4,16H,5-6H2,1-2H3","pKa1",12.89,20,"C=0.001M","O7","Uncertain","P29",,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7151","CN(C)c1nc2n(CCO)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)n1","InChI=1S/C22H21N5O2/c1-26(2)22-24-20-18(21(29)25-22)23-17(15-9-5-3-6-10-15)19(27(20)13-14-28)16-11-7-4-8-12-16/h3-12,28H,13-14H2,1-2H3","pKaH1",4.91,20,,"O5","Uncertain","P29",,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7151","CN(C)c1nc2n(CCO)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)n1","InChI=1S/C22H21N5O2/c1-26(2)22-24-20-18(21(29)25-22)23-17(15-9-5-3-6-10-15)19(27(20)13-14-28)16-11-7-4-8-12-16/h3-12,28H,13-14H2,1-2H3","pKa1",11.66,20,,"O5","Uncertain","P29",,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7152","CN(C)c1nc2n(C)ccnc-2c(=O)n1","InChI=1S/C9H11N5O/c1-13(2)9-11-7-6(8(15)12-9)10-4-5-14(7)3/h4-5H,1-3H3","pKaH1",5.09,20,"C=0.001 M","E3bg","Approximate","P29",,,"pteridine, 2-dimethylamino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7152","CN(C)c1nc2n(C)ccnc-2c(=O)n1","InChI=1S/C9H11N5O/c1-13(2)9-11-7-6(8(15)12-9)10-4-5-14(7)3/h4-5H,1-3H3","pKa1",13.32,20,"C=0.001 M","O7","Uncertain","P29",,,"pteridine, 2-dimethylamino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7153","CN(C)c1ncnc2c1ncc(=O)n2C","InChI=1S/C9H11N5O/c1-13(2)8-7-9(12-5-11-8)14(3)6(15)4-10-7/h4-5H,1-3H3","pKaH1",2.1,20,,"O5","Uncertain","S43",,,"pteridine, 4-dimethylamino-7,8-dihydro-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7154","CN(C)c1nc2n(C)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)n1","InChI=1S/C21H19N5O/c1-25(2)21-23-19-17(20(27)24-21)22-16(14-10-6-4-7-11-14)18(26(19)3)15-12-8-5-9-13-15/h4-13H,1-3H3","pKaH1",5.2,20,,"O5, O7","Uncertain","P29",,,"pteridine, 2-dimethylamino-4,8-dihydro-8-methyl-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7154","CN(C)c1nc2n(C)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)n1","InChI=1S/C21H19N5O/c1-25(2)21-23-19-17(20(27)24-21)22-16(14-10-6-4-7-11-14)18(26(19)3)15-12-8-5-9-13-15/h4-13H,1-3H3","pKa1",13.01,20,,"O5, O7","Uncertain","P29",,,"pteridine, 2-dimethylamino-4,8-dihydro-8-methyl-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7155","Cc1nc2c(N(C)C)ncnc2n(-c2ccccn2)c1=O","InChI=1S/C14H14N6O/c1-9-14(21)20(10-6-4-5-7-15-10)13-11(18-9)12(19(2)3)16-8-17-13/h4-8H,1-3H3","pKaH1",2.04,20,,"O6","Uncertain","B107",,,"pteridine, 4-dimethylamino-7,8-dihydro-6-methyl-7-oxo-8-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7156","Cc1nc2c(N(C)C)nc(=O)n(C)c2nc1C","InChI=1S/C11H15N5O/c1-6-7(2)13-10-8(12-6)9(15(3)4)14-11(17)16(10)5/h1-5H3","pKaH1",3.28,20,,"O5","Uncertain","P30",,,"pteridine, 4-dimethylamino-1,2-dihydro-1,6,7-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7157","CCn1c(=O)cnc2cnc(N(C)C)nc21","InChI=1S/C10H13N5O/c1-4-15-8(16)6-11-7-5-12-10(14(2)3)13-9(7)15/h5-6H,4H2,1-3H3","pKaH1",2.14,20,"No details","O","Uncertain","P34",,,"pteridine, 2-dimethylamino-8-ethyl-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7157","CCn1c(=O)cnc2cnc(N(C)C)nc21","InChI=1S/C10H13N5O/c1-4-15-8(16)6-11-7-5-12-10(14(2)3)13-9(7)15/h5-6H,4H2,1-3H3","pKaH1",2.3,20,"No details",,"Uncertain","P36",,,"pteridine, 2-dimethylamino-8-ethyl-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7158","CN(C)c1ncc2ncc(O)nc2n1","InChI=1S/C8H9N5O/c1-13(2)8-10-3-5-7(12-8)11-6(14)4-9-5/h3-4H,1-2H3,(H,10,11,12,14)","pKaH1",2.02,20,,"O","Uncertain","P34",,,"pteridine, 2-dimethylamino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7158","CN(C)c1ncc2ncc(O)nc2n1","InChI=1S/C8H9N5O/c1-13(2)8-10-3-5-7(12-8)11-6(14)4-9-5/h3-4H,1-2H3,(H,10,11,12,14)","pKa1",7.97,20,,"E3bg","Uncertain","P34",,,"pteridine, 2-dimethylamino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7159","CN(C)c1nc(O)nc2nccnc12","InChI=1S/C8H9N5O/c1-13(2)7-5-6(10-4-3-9-5)11-8(14)12-7/h3-4H,1-2H3,(H,10,11,12,14)","pKaH1",2.72,20,,"O5","Uncertain","P30",,,"pteridine, 4-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7159","CN(C)c1nc(O)nc2nccnc12","InChI=1S/C8H9N5O/c1-13(2)7-5-6(10-4-3-9-5)11-8(14)12-7/h3-4H,1-2H3,(H,10,11,12,14)","pKa1",10.43,20,,"O5","Uncertain","P30",,,"pteridine, 4-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7160","CN(C)c1ncnc2ncc(O)nc12","InChI=1S/C8H9N5O/c1-13(2)8-6-7(10-4-11-8)9-3-5(14)12-6/h3-4H,1-2H3,(H,12,14)","pKaH1",3.85,20,,"O5","Uncertain","S43",,,"pteridine, 4-dimethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7161","CN(C)c1ncnc2nc(O)cnc12","InChI=1S/C8H9N5O/c1-13(2)8-6-7(10-4-11-8)12-5(14)3-9-6/h3-4H,1-2H3,(H,10,11,12,14)","pKaH1",2.18,20,,"O5","Uncertain","S43",,,"pteridine, 4-dimethylamino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7161","CN(C)c1ncnc2nc(O)cnc12","InChI=1S/C8H9N5O/c1-13(2)8-6-7(10-4-11-8)12-5(14)3-9-6/h3-4H,1-2H3,(H,10,11,12,14)","pKa1",7.5,20,,"O5","Uncertain","S43",,,"pteridine, 4-dimethylamino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7162","Cc1nc2nc(O)nc(N(C)C)c2nc1C","InChI=1S/C10H13N5O/c1-5-6(2)12-8-7(11-5)9(15(3)4)14-10(16)13-8/h1-4H3,(H,12,13,14,16)","pKaH1",3.26,20,,"O5","Uncertain","P30",,,"pteridine, 4-dimethylamino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7162","Cc1nc2nc(O)nc(N(C)C)c2nc1C","InChI=1S/C10H13N5O/c1-5-6(2)12-8-7(11-5)9(15(3)4)14-10(16)13-8/h1-4H3,(H,12,13,14,16)","pKa1",10.58,20,,"O5","Uncertain","P30",,,"pteridine, 4-dimethylamino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7163","CSc1nc(N(C)C)c2ncc(O)nc2n1","InChI=1S/C9H11N5OS/c1-14(2)8-6-7(11-5(15)4-10-6)12-9(13-8)16-3/h4H,1-3H3,(H,11,12,13,15)","pKaH1",2.24,20,,"O5","Uncertain","S43",,,"pteridine, 4-dimethylamino-7-hydroxy-2-methylmercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7163","CSc1nc(N(C)C)c2ncc(O)nc2n1","InChI=1S/C9H11N5OS/c1-14(2)8-6-7(11-5(15)4-10-6)12-9(13-8)16-3/h4H,1-3H3,(H,11,12,13,15)","pKa1",7.78,20,,"O5","Uncertain","S43",,,"pteridine, 4-dimethylamino-7-hydroxy-2-methylmercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7164","COc1cnc2c(N(C)C)ncnc2n1","InChI=1S/C9H11N5O/c1-14(2)9-7-8(11-5-12-9)13-6(15-3)4-10-7/h4-5H,1-3H3","pKaH1",2,20,,"O5","Uncertain","S43",,,"pteridine, 4-dimethylamino-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7165","CC1(C)CC(=O)C(C2Nc3cncnc3N=C2O)C(=O)C1","InChI=1S/C14H16N4O3/c1-14(2)3-8(19)10(9(20)4-14)11-13(21)18-12-7(17-11)5-15-6-16-12/h5-6,10-11,17H,3-4H2,1-2H3,(H,15,16,18,21)","pKaH1",3.3,20,"I=0.01","O5","Approximate","A18",,,"pteridine, 6-(4,4-dimethyl-2,6-dioxocyclohexyl)-5,6-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7166","Cc1nc2cnc(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1=O","InChI=1S/C15H21N5O6/c1-6-13(25)20(12-7(17-6)4-16-15(18-12)19(2)3)14-11(24)10(23)9(22)8(5-21)26-14/h4,8-11,14,21-24H,5H2,1-3H3/t8-,9+,10+,11-,14-/m1/s1","pKaH1",2.14,20,,"O","Uncertain","P26",,,"pteridine, 2-dimethylamino-8-(β-D-galactopyranosyl)-7,8-dihydro-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7167","Cc1nc2cnc(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1=O","InChI=1S/C15H21N5O6/c1-6-13(25)20(12-7(17-6)4-16-15(18-12)19(2)3)14-11(24)10(23)9(22)8(5-21)26-14/h4,8-11,14,21-24H,5H2,1-3H3/t8-,9-,10+,11-,14-/m1/s1","pKaH1",1.99,20,,"O","Uncertain","P26",,,"pteridine, 2-dimethylamino-8-(β-D-glucopyranosyl)-7,8-dihydro-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7168","CCOC(=O)c1ncc2nccnc2n1","InChI=1S/C9H8N4O2/c1-2-15-9(14)8-12-5-6-7(13-8)11-4-3-10-6/h3-5H,2H2,1H3","pKaH1",2.73,20,"C=3x10-5M. equilibrium pK involving covalently hydrated species","E3bg","Approximate","A21",,,"pteridine, 2-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7169","CCOC(=O)N1CN=Cc2nccnc21","InChI=1S/C9H10N4O2/c1-2-15-9(14)13-6-10-5-7-8(13)12-4-3-11-7/h3-5H,2,6H2,1H3","pKaH1",3.62,20,"I=0.01","O5","Approximate","C20",,,"pteridine, 1-ethoxycarbonyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7170","CCOC(=O)c1ncnc2ncc(C)nc12","InChI=1S/C10H10N4O2/c1-3-16-10(15)8-7-9(13-5-12-8)11-4-6(2)14-7/h4-5H,3H2,1-2H3","pKaH1",3.69,20,"I=0.016 1","O5","Approximate","C20",,,"pteridine, 4-ethoxycarbonyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7171","CCOC(=O)c1ncnc2nc(C)cnc12","InChI=1S/C10H10N4O2/c1-3-16-10(15)8-7-9(13-5-12-8)14-6(2)4-11-7/h4-5H,3H2,1-2H3","pKaH1",3.69,20,"C=0.04M, equilibrium pK","E3bg","Approximate","C20",,,"pteridine, 4-ethoxycarbonyl-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7172","CCOC(=O)C(C(C)=O)C1C=Nc2ncncc2N1","InChI=1S/C12H14N4O3/c1-3-19-12(18)10(7(2)17)8-5-14-11-9(16-8)4-13-6-15-11/h4-6,8,10,16H,3H2,1-2H3","pKaH1",3.11,20,"I=0.01","O5","Approximate","A18",,,"pteridine, 6-(1-ethoxycarbonyl-2-oxopropyl)-5,6-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7173","CCOC(=O)C1NCc2nccnc2N1","InChI=1S/C9H12N4O2/c1-2-15-9(14)8-12-5-6-7(13-8)11-4-3-10-6/h3-4,8,12H,2,5H2,1H3,(H,11,13)","pKaH1",3.31,20,"C=0.001M","E3bg","Approximate","A21",,,"pteridine, 2-ethoxycarbonyl-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7174","CCOC(=O)c1ncc2c(n1)NC(O)C(O)N2","InChI=1S/C9H12N4O4/c1-2-17-9(16)6-10-3-4-5(12-6)13-8(15)7(14)11-4/h3,7-8,11,14-15H,2H2,1H3,(H,10,12,13)","pKaH1",3.73,20,"Insufficient details","O","Uncertain","C20a",,,"pteridine, 2-ethoxycarbonyl-5,6,7,8-tetrahydro-6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7175","CCN1CC=Nc2c(O)nc(O)nc21","InChI=1S/C8H10N4O2/c1-2-12-4-3-9-5-6(12)10-8(14)11-7(5)13/h3H,2,4H2,1H3,(H2,10,11,13,14)","pKaH1",-0.1,20,,"O6","Uncertain","P28",,,"pteridine, 8-ethyl-7,8-dihydro-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7175","CCN1CC=Nc2c(O)nc(O)nc21","InChI=1S/C8H10N4O2/c1-2-12-4-3-9-5-6(12)10-8(14)11-7(5)13/h3H,2,4H2,1H3,(H2,10,11,13,14)","pKa1",10.15,20,,"E3bg","Approximate","P28",,,"pteridine, 8-ethyl-7,8-dihydro-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7176","CCN1c2nc(O)nc(O)c2N=C(C)C1C","InChI=1S/C10H14N4O2/c1-4-14-6(3)5(2)11-7-8(14)12-10(16)13-9(7)15/h6H,4H2,1-3H3,(H2,12,13,15,16)","pKaH1",0.9,20,,"O6","Uncertain","P28",,,"pteridine, 8-ethyl-7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7176","CCN1c2nc(O)nc(O)c2N=C(C)C1C","InChI=1S/C10H14N4O2/c1-4-14-6(3)5(2)11-7-8(14)12-10(16)13-9(7)15/h6H,4H2,1-3H3,(H2,12,13,15,16)","pKa1",10.12,20,,"E3bg","Approximate","P28",,,"pteridine, 8-ethyl-7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7177","CCNc1nc(C)c2ncc(=O)n(CC)c2n1","InChI=1S/C11H15N5O/c1-4-12-11-14-7(3)9-10(15-11)16(5-2)8(17)6-13-9/h6H,4-5H2,1-3H3,(H,12,14,15)","pKaH1",2.97,,"No details",,"Uncertain","P36",,,"pteridine, 8-ethyl-2-ethylamino-7,8-dihydro-4-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7178","CCNc1ncc2ncc(=O)n(CC)c2n1","InChI=1S/C10H13N5O/c1-3-11-10-13-5-7-9(14-10)15(4-2)8(16)6-12-7/h5-6H,3-4H2,1-2H3,(H,11,13,14)","pKaH1",2.5,,"No details",,"Uncertain","P36",,,"pteridine, 8-ethyl-2-ethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7179","CCNc1ncc2c(n1)N(CC)C(=O)CN2","InChI=1S/C10H15N5O/c1-3-11-10-13-5-7-9(14-10)15(4-2)8(16)6-12-7/h5,12H,3-4,6H2,1-2H3,(H,11,13,14)","pKaH1",5.13,,"No details",,"Uncertain","P36",,,"pteridine, 8-ethyl-2-ethylamino-5,6,7,8-tetrahydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7180","Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O","InChI=1S/C9H10N4O4/c1-4-8(16)13(2-3-14)6-5(10-4)7(15)12-9(17)11-6/h14H,2-3H2,1H3,(H2,11,12,15,17)","pKaH1",-1.94,20,"C=1.8x10-5M, in aq. HCl and H2SO4 solutions","O6","Uncertain","B20",,,"pteridine, 1,2,3,4,7,8-hexahydro-8-(2-hydroxyethyl)-6-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl and H2SO4" +"perrin_supp7181","Cc1nc2c(=O)n(C)c(=O)n(C)c2n(C)c1=O","InChI=1S/C10H12N4O3/c1-5-8(15)12(2)7-6(11-5)9(16)14(4)10(17)13(7)3/h1-4H3","pKaH1",-1.5,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","P49",,,"pteridine, 1,2,3,4,7,8-hexahydro-1,3,6,8-tetramethyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7182","Cn1c(=O)c2ncc(=O)n(C)c2n(C)c1=O","InChI=1S/C9H10N4O3/c1-11-5(14)4-10-6-7(11)12(2)9(16)13(3)8(6)15/h4H,1-3H3","pKaH1",-2.8,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","P49",,,"pteridine, 1,2,3,4,7,8-hexahydro-1,3,8-trimethyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7183","Cc1nc2nc(O)nc(NCCO)c2nc1C","InChI=1S/C10H13N5O2/c1-5-6(2)13-9-7(12-5)8(11-3-4-16)14-10(17)15-9/h16H,3-4H2,1-2H3,(H2,11,13,14,15,17)","pKaH1",2.71,20,,"O5","Uncertain","P30",,,"pteridine, 2-hydroxy-4-(2-hydroxyethylamino)-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7183","Cc1nc2nc(O)nc(NCCO)c2nc1C","InChI=1S/C10H13N5O2/c1-5-6(2)13-9-7(12-5)8(11-3-4-16)14-10(17)15-9/h16H,3-4H2,1-2H3,(H2,11,13,14,15,17)","pKa1",11.19,20,,"O5","Uncertain","P30",,,"pteridine, 2-hydroxy-4-(2-hydroxyethylamino)-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7184","Oc1nc2cncnc2nc1S","InChI=1S/C6H4N4OS/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)","pKaH1",0.98,20,,"O5, O6","Approximate","A17",,,"pteridine, 6-hydroxy-7-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7184","Oc1nc2cncnc2nc1S","InChI=1S/C6H4N4OS/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)","pKa1",6,20,,"O5, O6","Approximate","A17",,,"pteridine, 6-hydroxy-7-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7184","Oc1nc2cncnc2nc1S","InChI=1S/C6H4N4OS/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)","pKa2",9.75,20,,"O5, O6","Approximate","A17",,,"pteridine, 6-hydroxy-7-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7185","Oc1nc2ncncc2nc1S","InChI=1S/C6H4N4OS/c11-5-6(12)9-3-1-7-2-8-4(3)10-5/h1-2H,(H,9,12)(H,7,8,10,11)","pKaH1",0.76,20,,"O5, O6","Approximate","A17",,,"pteridine, 7-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7185","Oc1nc2ncncc2nc1S","InChI=1S/C6H4N4OS/c11-5-6(12)9-3-1-7-2-8-4(3)10-5/h1-2H,(H,9,12)(H,7,8,10,11)","pKa1",5.64,20,,"O5, O6","Approximate","A17",,,"pteridine, 7-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7185","Oc1nc2ncncc2nc1S","InChI=1S/C6H4N4OS/c11-5-6(12)9-3-1-7-2-8-4(3)10-5/h1-2H,(H,9,12)(H,7,8,10,11)","pKa2",9.42,20,,"O5, O6","Approximate","A17",,,"pteridine, 7-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7186","Cc1nc2cncnc2nc1O","InChI=1S/C7H6N4O/c1-4-7(12)11-6-5(10-4)2-8-3-9-6/h2-3H,1H3,(H,8,9,11,12)","pKaH1",1.2,20,"Ho scale, aq. HCl solutions","O6","Approximate","A22",,,"pteridine, 7-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7187","CNc1nc(O)nc2nccnc12","InChI=1S/C7H7N5O/c1-8-5-4-6(10-3-2-9-4)12-7(13)11-5/h2-3H,1H3,(H2,8,10,11,12,13)","pKaH1",2.62,20,,"O5","Uncertain","P30",,,"pteridine, 2-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7187","CNc1nc(O)nc2nccnc12","InChI=1S/C7H7N5O/c1-8-5-4-6(10-3-2-9-4)12-7(13)11-5/h2-3H,1H3,(H2,8,10,11,12,13)","pKa1",11.79,20,,"O5","Uncertain","P30",,,"pteridine, 2-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7188","CNc1ncnc2ncc(O)nc12","InChI=1S/C7H7N5O/c1-8-6-5-7(11-3-10-6)9-2-4(13)12-5/h2-3H,1H3,(H,12,13)(H,8,9,10,11)","pKaH1",3.46,20,,"O5","Uncertain","S43",,,"pteridine, 6-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7189","CNc1ncc2ncc(O)nc2n1","InChI=1S/C7H7N5O/c1-8-7-10-2-4-6(12-7)11-5(13)3-9-4/h2-3H,1H3,(H2,8,10,11,12,13)","pKaH1",2.08,20,"Ho scale, aq. HCl solutions","O6","Approximate","B90",,,"pteridine, 7-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7189","CNc1ncc2ncc(O)nc2n1","InChI=1S/C7H7N5O/c1-8-7-10-2-4-6(12-7)11-5(13)3-9-4/h2-3H,1H3,(H2,8,10,11,12,13)","pKa1",7.64,20,"I=0.01","O5","Approximate","B90",,,"pteridine, 7-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7190","CNc1ncnc2nc(O)cnc12","InChI=1S/C7H7N5O/c1-8-6-5-7(11-3-10-6)12-4(13)2-9-5/h2-3H,1H3,(H2,8,10,11,12,13)","pKaH1",2.22,20,,"O5","Uncertain","S43",,,"pteridine, 7-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7190","CNc1ncnc2nc(O)cnc12","InChI=1S/C7H7N5O/c1-8-6-5-7(11-3-10-6)12-4(13)2-9-5/h2-3H,1H3,(H2,8,10,11,12,13)","pKa1",7.54,20,,"O5","Uncertain","S43",,,"pteridine, 7-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7191","Cc1nc2nc(NCC(C)C)nc(C)c2nc1C","InChI=1S/C13H19N5/c1-7(2)6-14-13-17-10(5)11-12(18-13)16-9(4)8(3)15-11/h7H,6H2,1-5H3,(H,14,16,17,18)","pKaH1",3.08,20,"I=0.01","O5","Approximate","B80",,,"pteridine, 2-isobutylamino-4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7192","Sc1cnc2ncncc2n1","InChI=1S/C6H4N4S/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)","pKaH1",3.01,20,"I=0.01","O5","Approximate","A17",,,"pteridine, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7192","Sc1cnc2ncncc2n1","InChI=1S/C6H4N4S/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)","pKa1",5.83,20,"equilibrium pK for anion formation","O5","Approximate","A17",,,"pteridine, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7193","Cc1cnc2ncncc2n1","InChI=1S/C7H6N4/c1-5-2-9-7-6(11-5)3-8-4-10-7/h2-4H,1H3","pKaH1",3.89,20,"I=0.001M, equilibrium pK involving covalently hydrated species","E3bg","Approximate","A21",,,"pteridine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7193","Cc1cnc2ncncc2n1","InChI=1S/C7H6N4/c1-5-2-9-7-6(11-5)3-8-4-10-7/h2-4H,1H3","pK(covalently hydrated)",4.98,20,"pK of covalently hydrated species, determined by rapid-reaction technique","E3bg","Approximate","A21",,,"pteridine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"other",, +"perrin_supp7194","CNc1cnc2cncnc2n1","InChI=1S/C7H7N5/c1-8-6-3-10-5-2-9-4-11-7(5)12-6/h2-4H,1H3,(H,8,9,11,12)","pKaH1",2.51,20,,"O5","Approximate","B89",,,"pteridine, 7-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7195","CSc1cnc2ncncc2n1","InChI=1S/C7H6N4S/c1-12-6-3-9-7-5(11-6)2-8-4-10-7/h2-4H,1H3","pKaH1",3.22,20,"I=0.01","O5","Approximate","A17",,,"pteridine, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7196","CCCNc1ncc2nccnc2n1","InChI=1S/C9H11N5/c1-2-3-12-9-13-6-7-8(14-9)11-5-4-10-7/h4-6H,2-3H2,1H3,(H,11,12,13,14)","pKaH1",3.73,20,"I=0.01","O5","Approximate","B80",,,"pteridine, 2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7198","CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(C)nc3cnc(N(C)C)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O","InChI=1S/C23H29N5O10/c1-10-21(33)28(20-15(25-10)8-24-23(26-20)27(6)7)22-19(37-14(5)32)18(36-13(4)31)17(35-12(3)30)16(38-22)9-34-11(2)29/h8,16-19,22H,9H2,1-7H3/t16-,17-,18+,19-,22-/m1/s1","pKaH1",1.68,20,,"O","Uncertain","P26",,,"pteridine, 8-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-2-dimethylamino-7,8-dihydro-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7199","CC(=O)C(O)[C@H]1O[C@@H](Oc2cnc3cnc(N)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O","InChI=1S/C20H23N5O10/c1-7(26)13(30)14-18(31,8(2)27)20(33,10(4)29)19(32,9(3)28)16(35-14)34-12-6-22-11-5-23-17(21)25-15(11)24-12/h5-6,13-14,16,30-33H,1-4H3,(H2,21,23,24,25)/t13?,14-,16-,18-,19+,20+/m1/s1","pKaH1",2.56,20,,"O","Uncertain","P34",,,"pteridine, 7-(2,3,4,6-tetraacetyl-β-D-glucopyranosyloxy)-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7200","CC(=O)C(O)[C@H]1O[C@@H](Oc2cnc3cnc(N(C)C)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O","InChI=1S/C22H27N5O10/c1-9(28)15(32)16-20(33,10(2)29)22(35,12(4)31)21(34,11(3)30)18(37-16)36-14-8-23-13-7-24-19(27(5)6)26-17(13)25-14/h7-8,15-16,18,32-35H,1-6H3/t15?,16-,18-,20-,21+,22+/m1/s1","pKaH1",1.81,20,,"O","Uncertain","P34",,,"pteridine, 7-(2,3,4,6-tetraacetyl-β-D-glucopyranosyloxy)-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7201","c1cnc2c(n1)CNCN2","InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-2,7H,3-4H2,(H,9,10)","pKaH1",5.62,20,"C=0.001 M","E3bg","Approximate","A21",,,"pteridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7201","c1cnc2c(n1)CNCN2","InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-2,7H,3-4H2,(H,9,10)","pKaH2",0.1,20,"C=5x10-5M, Ho scale, aq. HCl solutions","O6","Approximate","A21",,,"pteridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7202","OC1Nc2cncnc2NC1O","InChI=1S/C6H8N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2,5-6,9,11-12H,(H,7,8,10)","pKaH1",5.12,20,"neutral molecule reverts to pteridine on standing","O5","Uncertain","A26",,,"pteridine, 5,6,7,8-tetrahydro-6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7203","CNc1ncnc2c1n(C)c(=O)c(=O)n2C","InChI=1S/C9H11N5O2/c1-10-6-5-7(12-4-11-6)14(3)9(16)8(15)13(5)2/h4H,1-3H3,(H,10,11,12)","pKaH1",1.53,20,"Ho scale, aq. HCl solutions","O6","Approximate","B90",,,"pteridine, 5,6,7,8-tetrahydro-5,8-dimethyl-4-methylamino-6,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7204","Cn1c(=O)c2ncc(O)nc2n(C)c1=O","InChI=1S/C8H8N4O3/c1-11-6-5(9-3-4(13)10-6)7(14)12(2)8(11)15/h3H,1-2H3,(H,10,13)","pKaH1",-2.1,20,"Ho scale, aq. H2SO4 solutions. Acidic pk value at 3.41. pk values of tautomeric forms are also given","O6","Uncertain","P49",,,"pteridine, 1,2,3,4-tetrahydro-7-hydroxy-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7205","Cn1c(O)nc2c(ncc(=O)n2C)c1=O","InChI=1S/C8H8N4O3/c1-11-4(13)3-9-5-6(11)10-8(15)12(2)7(5)14/h3H,1-2H3,(H,10,15)","pKaH1",-3,20,"Ho scale, aq. H2SO4 solutions. Acidic pK value at 3.66","O6","Uncertain","P49",,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,8-dimethyl-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7206","CN1c2nc(O)n(C)c(=O)c2N=C(c2ccccc2)C1c1ccccc1","InChI=1S/C20H18N4O2/c1-23-17(14-11-7-4-8-12-14)15(13-9-5-3-6-10-13)21-16-18(23)22-20(26)24(2)19(16)25/h3-12,17H,1-2H3,(H,22,26)","pKaH1",0.2,20,,"O6","Uncertain","P28",,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,8-dimethyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7206","CN1c2nc(O)n(C)c(=O)c2N=C(c2ccccc2)C1c1ccccc1","InChI=1S/C20H18N4O2/c1-23-17(14-11-7-4-8-12-14)15(13-9-5-3-6-10-13)21-16-18(23)22-20(26)24(2)19(16)25/h3-12,17H,1-2H3,(H,22,26)","pKa1",10.3,20,,"O5","Uncertain","P28",,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,8-dimethyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7207","CN1CC=Nc2c1ncn(C)c2=O","InChI=1S/C8H10N4O/c1-11-4-3-9-6-7(11)10-5-12(2)8(6)13/h3,5H,4H2,1-2H3","pKaH1",0.06,20,,"O6","Uncertain","P28",,,"pteridine, 3,4,7,8-tetrahydro-3,8-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7207","CN1CC=Nc2c1ncn(C)c2=O","InChI=1S/C8H10N4O/c1-11-4-3-9-6-7(11)10-5-12(2)8(6)13/h3,5H,4H2,1-2H3","pKa1",10.41,20,,"E3bg","Uncertain","P28",,,"pteridine, 3,4,7,8-tetrahydro-3,8-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7208","Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)C(c1ccccc1)N2CCO","InChI=1S/C21H20N4O3/c1-24-20(27)17-19(23-21(24)28)25(12-13-26)18(15-10-6-3-7-11-15)16(22-17)14-8-4-2-5-9-14/h2-11,18,26H,12-13H2,1H3,(H,23,28)","pKaH1",-0.2,20,,"O6","Uncertain","P28",,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3-methyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7208","Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)C(c1ccccc1)N2CCO","InChI=1S/C21H20N4O3/c1-24-20(27)17-19(23-21(24)28)25(12-13-26)18(15-10-6-3-7-11-15)16(22-17)14-8-4-2-5-9-14/h2-11,18,26H,12-13H2,1H3,(H,23,28)","pKa1",8.5,20,,"O5","Uncertain","P28",,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3-methyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7209","Cn1c(O)nc2c(c1=O)N=CCN2CCO","InChI=1S/C9H12N4O3/c1-12-8(15)6-7(11-9(12)16)13(4-5-14)3-2-10-6/h2,14H,3-5H2,1H3,(H,11,16)","pKaH1",-0.4,20,,"O6","Uncertain","P28",,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7209","Cn1c(O)nc2c(c1=O)N=CCN2CCO","InChI=1S/C9H12N4O3/c1-12-8(15)6-7(11-9(12)16)13(4-5-14)3-2-10-6/h2,14H,3-5H2,1H3,(H,11,16)","pKa1",10.35,20,,"O5","Approximate","P28",,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7210","CC1=Nc2c(nc(O)n(C)c2=O)N(CCO)C1C","InChI=1S/C11H16N4O3/c1-6-7(2)15(4-5-16)9-8(12-6)10(17)14(3)11(18)13-9/h7,16H,4-5H2,1-3H3,(H,13,18)","pKaH1",0.36,20,,"O6","Approximate","P28",,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7210","CC1=Nc2c(nc(O)n(C)c2=O)N(CCO)C1C","InChI=1S/C11H16N4O3/c1-6-7(2)15(4-5-16)9-8(12-6)10(17)14(3)11(18)13-9/h7,16H,4-5H2,1-3H3,(H,13,18)","pKa1",9.93,20,,"O5","Approximate","P28",,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7211","CC1=Nc2c(nc(O)n(C)c2=O)N(CCCO)C1C","InChI=1S/C12H18N4O3/c1-7-8(2)16(5-4-6-17)10-9(13-7)11(18)15(3)12(19)14-10/h8,17H,4-6H2,1-3H3,(H,14,19)","pKaH1",0.41,20,,"O6","Uncertain","P28",,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(3-hydroxypropyl)-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7211","CC1=Nc2c(nc(O)n(C)c2=O)N(CCCO)C1C","InChI=1S/C12H18N4O3/c1-7-8(2)16(5-4-6-17)10-9(13-7)11(18)15(3)12(19)14-10/h8,17H,4-6H2,1-3H3,(H,14,19)","pKa1",10.12,20,,"O5","Approximate","P28",,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(3-hydroxypropyl)-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7212","CC1=Nc2c(nc(O)n(C)c2=O)N(C)C1C","InChI=1S/C10H14N4O2/c1-5-6(2)13(3)8-7(11-5)9(15)14(4)10(16)12-8/h6H,1-4H3,(H,12,16)","pKaH1",0.82,20,,"O6","Uncertain","P28",,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7212","CC1=Nc2c(nc(O)n(C)c2=O)N(C)C1C","InChI=1S/C10H14N4O2/c1-5-6(2)13(3)8-7(11-5)9(15)14(4)10(16)12-8/h6H,1-4H3,(H,12,16)","pKa1",10.34,20,,"O5","Approximate","P28",,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7213","Cc1nc2c(=O)n(C)c(=O)n(C)c2nc1O","InChI=1S/C9H10N4O3/c1-4-7(14)11-6-5(10-4)8(15)13(3)9(16)12(6)2/h1-3H3,(H,11,14)","pKaH1",-1.1,20,"Ho scale, aq. H2SO4 solutions. Acidic pK value at 3.83. pK values of tautomeric forms are also given","O6","Uncertain","P49",,,"pteridine, 1,2,3,4-tetrahydro-7-hydroxy-1,3,6-trimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7214","Cc1nc2c(=O)n(C)c(O)nc2n(C)c1=O","InChI=1S/C9H10N4O3/c1-4-7(14)12(2)6-5(10-4)8(15)13(3)9(16)11-6/h1-3H3,(H,11,16)","pKaH1",-1.5,20,"Ho scale, aq. H2SO4 solutions. Acidic pK value at 4.25","O6","Uncertain","P49",,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,6,8-trimethyl-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7215","Cn1ccnc2c(=O)n(C)c(=N)nc1-2","InChI=1S/C8H9N5O/c1-12-4-3-10-5-6(12)11-8(9)13(2)7(5)14/h3-4,9H,1-2H3","pKaH1(cat-hydrated)",7.92,20,"equilibrium between cation and hydrated neutral molecule","O5","Approximate","P29",,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,8-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7215","Cn1ccnc2c(=O)n(C)c(=N)nc1-2","InChI=1S/C8H9N5O/c1-12-4-3-10-5-6(12)11-8(9)13(2)7(5)14/h3-4,9H,1-2H3","pKaH2",12.17,20,"equilibrium between cation and hydrated neutral molecule","O7","Uncertain","P29",,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,8-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7215","Cn1ccnc2c(=O)n(C)c(=N)nc1-2","InChI=1S/C8H9N5O/c1-12-4-3-10-5-6(12)11-8(9)13(2)7(5)14/h3-4,9H,1-2H3","pKaH(cat-anydrous)",8.71,20,"equilibrium between cation and anhydrous neutral molecule","O5","Uncertain","P29",,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,8-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7216","Cn1c2nc(=N)n(C)c(=O)c-2nc(-c2ccccc2)c1-c1ccccc1","InChI=1S/C20H17N5O/c1-24-17(14-11-7-4-8-12-14)15(13-9-5-3-6-10-13)22-16-18(24)23-20(21)25(2)19(16)26/h3-12,21H,1-2H3","pKaH1",8.64,20,,"O5","Uncertain","P29",,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,8-dimethyl-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7217","Cc1nc2c(=O)n(C)c(=N)nc-2n(C)c1C","InChI=1S/C10H13N5O/c1-5-6(2)14(3)8-7(12-5)9(16)15(4)10(11)13-8/h11H,1-4H3","pKaH1(cat-hydrated)",8.25,20,"equilibrium between cation and hydrated neutral molecule","O5","Approximate","P29",,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7217","Cc1nc2c(=O)n(C)c(=N)nc-2n(C)c1C","InChI=1S/C10H13N5O/c1-5-6(2)14(3)8-7(12-5)9(16)15(4)10(11)13-8/h11H,1-4H3","pKaH2",13.72,20,"equilibrium between cation and hydrated neutral molecule","O7","Uncertain","P29",,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7217","Cc1nc2c(=O)n(C)c(=N)nc-2n(C)c1C","InChI=1S/C10H13N5O/c1-5-6(2)14(3)8-7(12-5)9(16)15(4)10(11)13-8/h11H,1-4H3","pKaH(cat-anhydrous)",10.04,20,"equilibrium between cation and anhydrous neutral molecule","O5","Uncertain","P29",,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7217","Cc1nc2c(=O)n(C)c(=N)nc-2n(C)c1C","InChI=1S/C10H13N5O/c1-5-6(2)14(3)8-7(12-5)9(16)15(4)10(11)13-8/h11H,1-4H3","pKaH(ringcat-ringN)",4.6,20,"equilibrium between ring-opened cation +and ring-opened neutral molecule","O5","Uncertain","P29",,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7218","COc1cnc2c(=O)n(C)c(=O)n(C)c2n1","InChI=1S/C9H10N4O3/c1-12-7-6(8(14)13(2)9(12)15)10-4-5(11-7)16-3/h4H,1-3H3","pKaH1",-2.1,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","P49",,,"pteridine, 1,2,3,4-tetrahydro-7-methoxy-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7219","COc1nc2c(nc1C)c(=O)n(C)c(=O)n2C","InChI=1S/C10H12N4O3/c1-5-8(17-4)12-7-6(11-5)9(15)14(3)10(16)13(7)2/h1-4H3","pKaH1",-1,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","P49",,,"pteridine, 1,2,3,4-tetrahydro-7-methoxy-1,3,6-trimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7220","Cc1nc(C)c2nc(C)c(C)nc2n1","InChI=1S/C10H12N4/c1-5-6(2)13-10-9(12-5)7(3)11-8(4)14-10/h1-4H3","pKaH1(eq)",2.6,20,"equilibrium pK value, I=0.01","O5","Approximate","A26",,,"pteridine, 2,4,6,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7220","Cc1nc(C)c2nc(C)c(C)nc2n1","InChI=1S/C10H12N4/c1-5-6(2)13-10-9(12-5)7(3)11-8(4)14-10/h1-4H3","pK(hydrate)",6.66,20,"pK of hydrated species, I=0.01","O5","Uncertain","A26",,,"pteridine, 2,4,6,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"other",, +"perrin_supp7221","Oc1cnc2c(O)nc(O)nc2n1","InChI=1S/C6H4N4O3/c11-2-1-7-3-4(8-2)9-6(13)10-5(3)12/h1H,(H3,8,9,10,11,12,13)","pKaH1",-2.9,20,"Ho scale, aq. H2SO4 solutions. Acidic pK values at 3.47, 9.85","O6","Uncertain","P49",,,"pteridine, 2,4,7-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7222","Cc1nc2c(O)nc(O)nc2nc1O","InChI=1S/C7H6N4O3/c1-2-5(12)9-4-3(8-2)6(13)11-7(14)10-4/h1H3,(H3,9,10,11,12,13,14)","pKaH1",-1.65,20,"Ho scale, aq. H2SO4 solutions. Acidic pK values at 4.10, 10.20","O6","Uncertain","P49",,,"pteridine, 2,4,7-trihydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7223","Cc1ncc2nc(C)c(C)nc2n1","InChI=1S/C9H10N4/c1-5-6(2)12-9-8(11-5)4-10-7(3)13-9/h4H,1-3H3","pKaH1",3.76,20,"Equilibrium value, I=0.01","O5","Approximate","A26",,,"pteridine, 2,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7224","Cc1nc2ncnc(C)c2nc1C","InChI=1S/C9H10N4/c1-5-6(2)13-9-8(12-5)7(3)10-4-11-9/h4H,1-3H3","pKaH1",1.74,20,"Equilibrium value, Ho scale, aq. HCl solutions","O6","Approximate","A26",,,"pteridine, 4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7225","CC(=O)Nc1nc2nc(C)[nH]c2c(=O)n1C","InChI=1S/C9H11N5O2/c1-4-10-6-7(11-4)13-9(12-5(2)15)14(3)8(6)16/h1-3H3,(H,10,11)(H,12,13,15)","pKaH1",2.35,20,,"O5","Approximate","P35",,,"purine, 2-acetamido-1,6-dihydro-1,8-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7225","CC(=O)Nc1nc2nc(C)[nH]c2c(=O)n1C","InChI=1S/C9H11N5O2/c1-4-10-6-7(11-4)13-9(12-5(2)15)14(3)8(6)16/h1-3H3,(H,10,11)(H,12,13,15)","pKa1",9.2,20,,"O5","Approximate","P35",,,"purine, 2-acetamido-1,6-dihydro-1,8-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7226","CC(=O)Nc1nc(O)c2c(n1)nc(C)n2C","InChI=1S/C9H11N5O2/c1-4-10-7-6(14(4)3)8(16)13-9(12-7)11-5(2)15/h1-3H3,(H2,11,12,13,15,16)","pKaH1",3.11,8,"C=0.001M","E3bg","Approximate","P35",,,"purine, 2-acetamido-6-hydroxy-7,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7226","CC(=O)Nc1nc(O)c2c(n1)nc(C)n2C","InChI=1S/C9H11N5O2/c1-4-10-7-6(14(4)3)8(16)13-9(12-7)11-5(2)15/h1-3H3,(H2,11,12,13,15,16)","pKa1",8.62,8,"C=0.001M","E3bg","Approximate","P35",,,"purine, 2-acetamido-6-hydroxy-7,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7227","CC(=O)Nc1nc(O)c2nc(C)n(C)c2n1","InChI=1S/C9H11N5O2/c1-4-10-6-7(14(4)3)12-9(11-5(2)15)13-8(6)16/h1-3H3,(H2,11,12,13,15,16)","pKaH1",3.17,20,,"O5","Approximate","P35",,,"purine, 2-acetamido-6-hydroxy-8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7227","CC(=O)Nc1nc(O)c2nc(C)n(C)c2n1","InChI=1S/C9H11N5O2/c1-4-10-6-7(14(4)3)12-9(11-5(2)15)13-8(6)16/h1-3H3,(H2,11,12,13,15,16)","pKa1",8.93,20,,"O5","Approximate","P35",,,"purine, 2-acetamido-6-hydroxy-8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7228","CC(=O)Nc1nc(O)c2[nH]c(C)nc2n1","InChI=1S/C8H9N5O2/c1-3-9-5-6(10-3)12-8(11-4(2)14)13-7(5)15/h1-2H3,(H3,9,10,11,12,13,14,15)","pKaH1",3.12,20,"C=0.001M","E3bg","Approximate","P35",,,"purine, 2-acetamido-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7228","CC(=O)Nc1nc(O)c2[nH]c(C)nc2n1","InChI=1S/C8H9N5O2/c1-3-9-5-6(10-3)12-8(11-4(2)14)13-7(5)15/h1-2H3,(H3,9,10,11,12,13,14,15)","pKa1",8.62,20,"C=0.001M","E3bg","Approximate","P35",,,"purine, 2-acetamido-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7229","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",4.18,20,"Extrapolated to I=0","O5","Approximate","C21",,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7231","Cc1nc2nc(N)n(C)c(=O)c2[nH]1","InChI=1S/C7H9N5O/c1-3-9-4-5(10-3)11-7(8)12(2)6(4)13/h1-2H3,(H2,8,11)(H,9,10)","pKaH1",4.07,20,,"O5","Approximate","P35",,,"purine, 2-amino-1,6-dihydro-1,8-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7231","Cc1nc2nc(N)n(C)c(=O)c2[nH]1","InChI=1S/C7H9N5O/c1-3-9-4-5(10-3)11-7(8)12(2)6(4)13/h1-2H3,(H2,8,11)(H,9,10)","pKa1",11.22,20,,"O5","Uncertain","P35",,,"purine, 2-amino-1,6-dihydro-1,8-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7232","Cn1c(N)nc2nc(C(F)(F)F)[nH]c2c1=O","InChI=1S/C7H6F3N5O/c1-15-4(16)2-3(14-6(15)11)13-5(12-2)7(8,9)10/h1H3,(H2,11,14)(H,12,13)","pKaH1",1.45,20,"C=0.001M","O6","Approximate","P35",,,"purine, 2-amino-1,6-dihydro-1-methyl-6-oxo-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7232","Cn1c(N)nc2nc(C(F)(F)F)[nH]c2c1=O","InChI=1S/C7H6F3N5O/c1-15-4(16)2-3(14-6(15)11)13-5(12-2)7(8,9)10/h1H3,(H2,11,14)(H,12,13)","pKa1",6.87,20,"C=0.001M","E3bg","Approximate","P35",,,"purine, 2-amino-1,6-dihydro-1-methyl-6-oxo-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7233","CC1=NC2NC(N)=NC(=O)C2=N1","InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h4H,1H3,(H3,7,10,11,12)","pKaH2",-1.12,20,"C=2x10-5M, Ho scale","O6","Uncertain","B20",,,"purine, 2-amino-3,4-dihydro-8-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7233","CC1=NC2NC(N)=NC(=O)C2=N1","InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h4H,1H3,(H3,7,10,11,12)","pKaH1",4.1,20,"C=2x10-5M, I=0.01, acetate and formate buffers","O5","Approximate","B20",,,"purine, 2-amino-3,4-dihydro-8-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7233","CC1=NC2NC(N)=NC(=O)C2=N1","InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h4H,1H3,(H3,7,10,11,12)","pKa1",9.7,20,"C=3x10-5M, I=0.01 for proton loss","O5","Approximate","B20",,,"purine, 2-amino-3,4-dihydro-8-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7233","CC1=NC2NC(N)=NC(=O)C2=N1","InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h4H,1H3,(H3,7,10,11,12)","pKa2",13.18,20,"C=3x10-5M; in aq. KOH solutions","O7","Uncertain","B20",,,"purine, 2-amino-3,4-dihydro-8-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",,"KOH" +"perrin_supp7234","CCn1cnc2ncnc-2c1N","InChI=1S/C7H9N5/c1-2-12-4-11-7-5(6(12)8)9-3-10-7/h3-4H,2,8H2,1H3","pKaH1",6.9,"not_stated",,"O5","Uncertain","P3",,,"purine, 6-amino-1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7234","CCn1cnc2ncnc-2c1N","InChI=1S/C7H9N5/c1-2-12-4-11-7-5(6(12)8)9-3-10-7/h3-4H,2,8H2,1H3","pKa1",11.4,"not_stated",,"O5","Uncertain","P3",,,"purine, 6-amino-1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7235","CCn1cnc(N)c2ncnc1-2","InChI=1S/C7H9N5/c1-2-12-4-11-6(8)5-7(12)10-3-9-5/h3-4H,2,8H2,1H3","pKaH1",6.5,"not_stated",,"O5","Uncertain","P3",,,"purine, 6-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7236","CCn1cnc2ncnc(N)c21","InChI=1S/C7H9N5/c1-2-12-4-11-7-5(12)6(8)9-3-10-7/h3-4H,2H2,1H3,(H2,8,9,10)","pKaH1",3.7,"not_stated",,"O5","Uncertain","P3",,,"purine, 6-amino-7-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7236","CCn1cnc2ncnc(N)c21","InChI=1S/C7H9N5/c1-2-12-4-11-7-5(12)6(8)9-3-10-7/h3-4H,2H2,1H3,(H2,8,9,10)","pKa1",9.5,"not_stated",,"O5","Uncertain","P3",,,"purine, 6-amino-7-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7237","CCn1cnc2c(N)ncnc21","InChI=1S/C7H9N5/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h3-4H,2H2,1H3,(H2,8,9,10)","pKaH1",4.1,"not_stated",,"O5","Uncertain","P3",,,"purine, 6-amino-9-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7239","CN1C(O)=c2c(ncn2C)=NC1N","InChI=1S/C7H11N5O/c1-11-3-9-5-4(11)6(13)12(2)7(8)10-5/h3,7,13H,8H2,1-2H3","pKaH1",3.4,20,,"O5","Uncertain","P24",,,"purine, 2-amino-6-hydroxy-1,7-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7241","Cc1nc2nc(N)nc(O)c2n1C","InChI=1S/C7H9N5O/c1-3-9-5-4(12(3)2)6(13)11-7(8)10-5/h1-2H3,(H3,8,10,11,13)","pKaH1",4.4,,,"O5","Uncertain","P35",,,"purine, 2-amino-6-hydroxy-7,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7241","Cc1nc2nc(N)nc(O)c2n1C","InChI=1S/C7H9N5O/c1-3-9-5-4(12(3)2)6(13)11-7(8)10-5/h1-2H3,(H3,8,10,11,13)","pKa1",9.9,,,"O5","Uncertain","P35",,,"purine, 2-amino-6-hydroxy-7,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7242","Cc1nc2c(O)nc(N)nc2n1C","InChI=1S/C7H9N5O/c1-3-9-4-5(12(3)2)10-7(8)11-6(4)13/h1-2H3,(H3,8,10,11,13)","pKaH1",4.11,20,,"O5","Approximate","P35",,,"purine, 2-amino-6-hydroxy-8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7242","Cc1nc2c(O)nc(N)nc2n1C","InChI=1S/C7H9N5O/c1-3-9-4-5(12(3)2)10-7(8)11-6(4)13/h1-2H3,(H3,8,10,11,13)","pKa1",9.95,20,,"O5","Approximate","P35",,,"purine, 2-amino-6-hydroxy-8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7242","Cc1nc2c(O)nc(N)nc2n1C","InChI=1S/C7H9N5O/c1-3-9-4-5(12(3)2)10-7(8)11-6(4)13/h1-2H3,(H3,8,10,11,13)","pKaH2",-1.82,20,,"O6","Uncertain","B25",,,"purine, 2-amino-6-hydroxy-8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7243","Cn1c(N)nc2ncnc-2c1O","InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2,12H,1H3,(H2,7,8,9,10)","pKaH1",3.13,20,,"O5","Uncertain","P24",,,"purine, 2-amino-6-hydroxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7243","Cn1c(N)nc2ncnc-2c1O","InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2,12H,1H3,(H2,7,8,9,10)","pKa1",10.54,20,,"O5","Uncertain","P24",,,"purine, 2-amino-6-hydroxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7244","Cn1cnc2nc(N)nc(O)c21","InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)","pKaH1",3.5,20,,"O5","Uncertain","P24",,,"purine, 2-amino-6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7244","Cn1cnc2nc(N)nc(O)c21","InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)","pKa1",9.95,20,,"O5","Uncertain","P24",,,"purine, 2-amino-6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7245","Cc1nc2nc(N)nc(O)c2[nH]1","InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h1H3,(H4,7,8,9,10,11,12)","pKaH1",4.03,20,,"O5","Uncertain","P35",,,"purine, 2-amino-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7245","Cc1nc2nc(N)nc(O)c2[nH]1","InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h1H3,(H4,7,8,9,10,11,12)","pKa1",9.7,20,,"O5","Uncertain","P35",,,"purine, 2-amino-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7245","Cc1nc2nc(N)nc(O)c2[nH]1","InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h1H3,(H4,7,8,9,10,11,12)","pKa2",13,20,,"O7","Uncertain","P35",,,"purine, 2-amino-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20 (assumed)", +"perrin_supp7246","Cn1cnc2c(O)nc(N)nc21","InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)","pKaH2",-1.12,20,"Ho scale","O6","Uncertain","B25",,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7246","Cn1cnc2c(O)nc(N)nc21","InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)","pKaH1",4.1,20,"Ho scale","O5","Approximate","B25",,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7246","Cn1cnc2c(O)nc(N)nc21","InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)","pKa1",9.7,20,"Ho scale","O5","Approximate","B25",,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7246","Cn1cnc2c(O)nc(N)nc21","InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)","pKa2",13.18,20,"Ho scale","O7","Uncertain","B25",,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7246","Cn1cnc2c(O)nc(N)nc21","InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)","pKaH1",2.83,20,"Ho scale","O5","Uncertain","P24",,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7246","Cn1cnc2c(O)nc(N)nc21","InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)","pKa1",9.8,20,"Ho scale","O5","Uncertain","P24",,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7247","Cn1c(C(F)(F)F)nc2nc(N)nc(O)c21","InChI=1S/C7H6F3N5O/c1-15-2-3(12-5(15)7(8,9)10)13-6(11)14-4(2)16/h1H3,(H3,11,13,14,16)","pKaH1",2.08,20,,"O5","Approximate","P35",,,"purine, 2-amino-6-hydroxy-7-methyl-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7247","Cn1c(C(F)(F)F)nc2nc(N)nc(O)c21","InChI=1S/C7H6F3N5O/c1-15-2-3(12-5(15)7(8,9)10)13-6(11)14-4(2)16/h1H3,(H3,11,13,14,16)","pKa1",8.8,20,,"O5","Approximate","P35",,,"purine, 2-amino-6-hydroxy-7-methyl-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7248","Cn1c(C(F)(F)F)nc2c(O)nc(N)nc21","InChI=1S/C7H6F3N5O/c1-15-3-2(4(16)14-6(11)13-3)12-5(15)7(8,9)10/h1H3,(H3,11,13,14,16)","pKaH1",0.86,20,,"O6","Approximate","P35",,,"purine, 2-amino-6-hydroxy-9-methyl-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7248","Cn1c(C(F)(F)F)nc2c(O)nc(N)nc21","InChI=1S/C7H6F3N5O/c1-15-3-2(4(16)14-6(11)13-3)12-5(15)7(8,9)10/h1H3,(H3,11,13,14,16)","pKa1",9.16,20,,"O5","Approximate","P35",,,"purine, 2-amino-6-hydroxy-9-methyl-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20 (assumed)", +"perrin_supp7249","Nc1nc(O)c2[nH]c(C(F)(F)F)nc2n1","InChI=1S/C6H4F3N5O/c7-6(8,9)4-11-1-2(12-4)13-5(10)14-3(1)15/h(H4,10,11,12,13,14,15)","pKaH1",1.23,20,,"O6","Approximate","P35",,,"purine, 2-amino-6-hydroxy-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7249","Nc1nc(O)c2[nH]c(C(F)(F)F)nc2n1","InChI=1S/C6H4F3N5O/c7-6(8,9)4-11-1-2(12-4)13-5(10)14-3(1)15/h(H4,10,11,12,13,14,15)","pKa1",6.52,20,"C=0.001M","E3bg","Approximate","P35",,,"purine, 2-amino-6-hydroxy-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20 (assumed)", +"perrin_supp7249","Nc1nc(O)c2[nH]c(C(F)(F)F)nc2n1","InChI=1S/C6H4F3N5O/c7-6(8,9)4-11-1-2(12-4)13-5(10)14-3(1)15/h(H4,10,11,12,13,14,15)","pKa2",11.5,20,"C=0.001M","O7","Approximate","P35",,,"purine, 2-amino-6-hydroxy-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","20 (assumed)", +"perrin_supp7250","Cn1cnc2ncnc-2c1N","InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3","pKaH1",7.2,"not_stated","No details","O5","Uncertain","P3",,,"purine, 6-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7250","Cn1cnc2ncnc-2c1N","InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3","pKa1",11,"not_stated","No details","O5","Uncertain","P3",,,"purine, 6-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7250","Cn1cnc2ncnc-2c1N","InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3","pKaH1",7.2,,"No details","O","Uncertain","L14",,,"purine, 6-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7250","Cn1cnc2ncnc-2c1N","InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3","pKa1",11,,"No details","O","Uncertain","L14",,,"purine, 6-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7251","Cn1cnc(N)c2ncnc1-2","InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3","pKaH1",6.1,"not_stated","No details","O5","Uncertain","P3",,,"purine, 6-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7251","Cn1cnc(N)c2ncnc1-2","InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3","pKaH1",5.7,,"No details","O","Uncertain","P4",,,"purine, 6-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7252","Cn1cnc2ncnc(N)c21","InChI=1S/C6H7N5/c1-11-3-10-6-4(11)5(7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)","pKaH1",4.2,"not_stated",,"O5","Uncertain","P3",,,"purine, 6-amino-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7253","Cn1cnc2c(N)ncnc21","InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)","pKaH1",3.9,"not_stated",,"O5","Uncertain","P3",,,"purine, 6-amino-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7254","CS(=O)(=O)c1nc2nc(N)ncc2[nH]1","InChI=1S/C6H7N5O2S/c1-14(12,13)6-9-3-2-8-5(7)10-4(3)11-6/h2H,1H3,(H3,7,8,9,10,11)","pKaH1",2.08,20,"Ho scale, aq. HCl solutions","O6","Approximate","A6",,,"purine, 2-amino-8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7254","CS(=O)(=O)c1nc2nc(N)ncc2[nH]1","InChI=1S/C6H7N5O2S/c1-14(12,13)6-9-3-2-8-5(7)10-4(3)11-6/h2H,1H3,(H3,7,8,9,10,11)","pKa1",5.66,20,"I=0.01","O5","Approximate","A6",,,"purine, 2-amino-8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7255","CSc1nc2nc(N)ncc2[nH]1","InChI=1S/C6H7N5S/c1-12-6-9-3-2-8-5(7)10-4(3)11-6/h2H,1H3,(H3,7,8,9,10,11)","pKaH1",4.35,20,"I=0.01","O5","Approximate","A6",,,"purine, 2-amino-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7255","CSc1nc2nc(N)ncc2[nH]1","InChI=1S/C6H7N5S/c1-12-6-9-3-2-8-5(7)10-4(3)11-6/h2H,1H3,(H3,7,8,9,10,11)","pKa1",8.53,20,"I=0.01","O5","Approximate","A6",,,"purine, 2-amino-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7256","Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc1-2","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-5)15(3-14-8)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1","pKaH1",5.5,,"No details",,"Uncertain","L15",,,"purine, 6-amino-3-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7257","Nc1ncnc2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c12","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10?/m1/s1","pKaH1",3.9,,"No details","O","Uncertain","L14",,,"purine, 6-amino-7-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7259","Nc1ncc2[nH]c(C(F)(F)F)nc2n1","InChI=1S/C6H4F3N5/c7-6(8,9)4-12-2-1-11-5(10)14-3(2)13-4/h1H,(H3,10,11,12,13,14)","pKaH1",2.54,20,"I=0.01","O5","Approximate","A6",,,"purine, 2-amino-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7259","Nc1ncc2[nH]c(C(F)(F)F)nc2n1","InChI=1S/C6H4F3N5/c7-6(8,9)4-12-2-1-11-5(10)14-3(2)13-4/h1H,(H3,10,11,12,13,14)","pKa1",6.19,20,"I=0.01","O5","Approximate","A6",,,"purine, 2-amino-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7260","CC1=NC2(O)NC(O)=NC=C2N1Cc1ccccc1","InChI=1S/C13H14N4O2/c1-9-15-13(19)11(7-14-12(18)16-13)17(9)8-10-5-3-2-4-6-10/h2-7,19H,8H2,1H3,(H2,14,16,18)","pKaH1",0.91,20,,"O6","Approximate","B23",,,"purine, 7-benzyl-2,4-dihydroxy-8-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7260","CC1=NC2(O)NC(O)=NC=C2N1Cc1ccccc1","InChI=1S/C13H14N4O2/c1-9-15-13(19)11(7-14-12(18)16-13)17(9)8-10-5-3-2-4-6-10/h2-7,19H,8H2,1H3,(H2,14,16,18)","pKa1",8.49,20,,"O5","Uncertain","B23",,,"purine, 7-benzyl-2,4-dihydroxy-8-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7261","Sc1nc2cncnc2n1Cc1ccccc1","InChI=1S/C12H10N4S/c17-12-15-10-6-13-8-14-11(10)16(12)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,15,17)","pKaH1",1.69,20,"Ho scale, aq. HCl solutions","O6","Approximate","B83",,,"purine, 9-benzyl-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7261","Sc1nc2cncnc2n1Cc1ccccc1","InChI=1S/C12H10N4S/c17-12-15-10-6-13-8-14-11(10)16(12)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,15,17)","pKa1",7.16,20,"I=0.01","O5","Approximate","B83",,,"purine, 9-benzyl-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7262","CSc1nc2cncnc2n1Cc1ccccc1","InChI=1S/C13H12N4S/c1-18-13-16-11-7-14-9-15-12(11)17(13)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3","pKaH1",2.79,20,"I=0.01","O5","Approximate","B83",,,"purine, 9-benzyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7263","CSc1ncc2[nH]c(SC)nc2n1","InChI=1S/C7H8N4S2/c1-12-6-8-3-4-5(10-6)11-7(9-4)13-2/h3H,1-2H3,(H,8,9,10,11)","pKaH1",2.16,,"Ho scale and I=0.01 buffer","O5, O6","Approximate","A6",,,"purine, 2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7263","CSc1ncc2[nH]c(SC)nc2n1","InChI=1S/C7H8N4S2/c1-12-6-8-3-4-5(10-6)11-7(9-4)13-2/h3H,1-2H3,(H,8,9,10,11)","pKa1",7.78,,"Ho scale and I=0.01 buffer","O5, O6","Approximate","A6",,,"purine, 2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7264","CCCCNc1nc(C)c2c(ncn2C)n1","InChI=1S/C11H17N5/c1-4-5-6-12-11-14-8(2)9-10(15-11)13-7-16(9)3/h7H,4-6H2,1-3H3,(H,12,14,15)","pKaH1",4.78,20,"I=0.01","O5","Approximate","B80",,,"purine, 2-butylamino-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7265","CCCCNc1nc(C)nc2c1ncn2C","InChI=1S/C11H17N5/c1-4-5-6-12-10-9-11(15-8(2)14-10)16(3)7-13-9/h7H,4-6H2,1-3H3,(H,12,14,15)","pKaH1",4.96,20,"I=0.01","O5","Approximate","B83",,,"purine, 6-butylamino-2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7266","CCCCNc1nc2cnc(C)nc2n1C","InChI=1S/C11H17N5/c1-4-5-6-12-11-15-9-7-13-8(2)14-10(9)16(11)3/h7H,4-6H2,1-3H3,(H,12,15)","pKaH1",5.4,20,"I=0.01","O5","Approximate","B83",,,"purine, 8-butylamino-2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7267","Clc1ncc2[nH]cnc2n1","InChI=1S/C5H3ClN4/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H,7,8,9,10)","pKaH1",0.69,20,"C=10-4m, Ho scale","O6","Approximate","B24",,,"purine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7267","Clc1ncc2[nH]cnc2n1","InChI=1S/C5H3ClN4/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H,7,8,9,10)","pKa1",8.21,20,"C=10-4M, I=0.01","O5","Approximate","B24",,,"purine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7268","Clc1ncnc2nc[nH]c12","InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)","pKaH1",0.45,20,"C=10-4m, Ho scale","O6","Approximate","B24",,,"purine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7268","Clc1ncnc2nc[nH]c12","InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)","pKa1",7.88,20,"C=10-4M, I=0.01","O5","Approximate","B24",,,"purine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7269","Clc1nc2ncncc2[nH]1","InChI=1S/C5H3ClN4/c6-5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H,7,8,9,10)","pKaH1",1.77,20,"C=10-4M, Ho scale","O6","Approximate","B24",,,"purine, 8-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7269","Clc1nc2ncncc2[nH]1","InChI=1S/C5H3ClN4/c6-5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H,7,8,9,10)","pKa1",6.02,20,"C=10-4M, I=0.01","O5","Approximate","B24",,,"purine, 8-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7270","Cc1nc(Cl)nc2c1ncn2C","InChI=1S/C7H7ClN4/c1-4-5-6(11-7(8)10-4)12(2)3-9-5/h3H,1-2H3","pKaH1",0.79,20,"Ho scale, aq. HCl solutions","O6","Approximate","B80",,,"purine, 2-chloro-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7271","Cn1cnc2cnc(Cl)nc21","InChI=1S/C6H5ClN4/c1-11-3-9-4-2-8-6(7)10-5(4)11/h2-3H,1H3","pKaH1",0.65,20,"C=2x10-4M Ho scale","O6","Approximate","B24",,,"purine, 2-chloro-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7272","Cn1cnc2c(Cl)ncnc21","InChI=1S/C6H5ClN4/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3","pKaH1",0.2,20,"C=10-4M, Ho scale","O6","Approximate","B24",,,"purine, 6-chloro-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7273","Cn1c(Cl)nc2cncnc21","InChI=1S/C6H5ClN4/c1-11-5-4(10-6(11)7)2-8-3-9-5/h2-3H,1H3","pKaH1",2,20,"C=10-4M, Ho scale, at zero time","O6","Approximate","B24",,,"purine, 8-chloro-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7274","Clc1nc(Cl)c2[nH]cnc2n1","InChI=1S/C5H2Cl2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)","pKaH1",-1.16,20,"C=10-4M, Ho scale","O6","Uncertain","B24",,,"purine, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7274","Clc1nc(Cl)c2[nH]cnc2n1","InChI=1S/C5H2Cl2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)","pKa1",7.06,20,"C=10-4M, I=0.01","O5","Approximate","B24",,,"purine, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7275","N=c1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1CCO","InChI=1S/C12H17N5O5/c13-10-7-11(15-4-16(10)1-2-18)17(5-14-7)12-9(21)8(20)6(3-19)22-12/h4-6,8-9,12-13,18-21H,1-3H2/t6-,8-,9-,12-/m1/s1","pKaH1",8.3,,"No details",,"Uncertain","W20",,,"purine, 1,6-dihydro-1-(2-hydroxyethyl)-6-imino-9-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7276","Cn1cnc(=S)c2[nH]cnc21","InChI=1S/C6H6N4S/c1-10-3-9-6(11)4-5(10)8-2-7-4/h2-3H,1H3,(H,7,8)","pKaH1",1.69,"not stated",,"O5, O6","Uncertain","E18",,,"purine, 3,6-dihydro-3-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7276","Cn1cnc(=S)c2[nH]cnc21","InChI=1S/C6H6N4S/c1-10-3-9-6(11)4-5(10)8-2-7-4/h2-3H,1H3,(H,7,8)","pKa1",7.51,"not stated",,"O5, O6","Uncertain","E18",,,"purine, 3,6-dihydro-3-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7277","Oc1nc(O)c2[nH]cnc2n1","InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)","pKaH1",-0.29,40.1,,,"Uncertain","W23",,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7277","Oc1nc(O)c2[nH]cnc2n1","InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)","pKa1",9.93,40.1,,,"Uncertain","W23",,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7279","Cn1cnc2nc(O)nc(O)c21","InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)","pKaH1",-0.57,40.1,,"SOL","Uncertain","W23",,,"purine, 2,6-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7279","Cn1cnc2nc(O)nc(O)c21","InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)","pKa1",10.4,40.1,,"SOL","Uncertain","W23",,,"purine, 2,6-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7280","Cc1nc(S)nc2c1nc(S)n2C","InChI=1S/C7H8N4S2/c1-3-4-5(10-6(12)8-3)11(2)7(13)9-4/h1-2H3,(H,9,13)(H,8,10,12)","pKaH1",-1.45,20,"C=6x10-6M, in aq. HCl solutions, Ho scale","O6","Uncertain","J11",,,"purine, 2,8-dimercapto-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7280","Cc1nc(S)nc2c1nc(S)n2C","InChI=1S/C7H8N4S2/c1-3-4-5(10-6(12)8-3)11(2)7(13)9-4/h1-2H3,(H,9,13)(H,8,10,12)","pKa1",6.12,20,"C=5x10-6M, I=0.01","O5","Approximate","J11",,,"purine, 2,8-dimercapto-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7280","Cc1nc(S)nc2c1nc(S)n2C","InChI=1S/C7H8N4S2/c1-3-4-5(10-6(12)8-3)11(2)7(13)9-4/h1-2H3,(H,9,13)(H,8,10,12)","pKa2",9.81,20,"C=5x10-6M, I=0.01","O5","Approximate","J11",,,"purine, 2,8-dimercapto-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7281","Cc1ncnc2c1ncn2C","InChI=1S/C7H8N4/c1-5-6-7(9-3-8-5)11(2)4-10-6/h3-4H,1-2H3","pKaH1",3.16,20,"I=0.01","O5","Approximate","B83",,,"purine, 6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7282","Cc1nc(N(C)C)nc2c1ncn2C","InChI=1S/C9H13N5/c1-6-7-8(14(4)5-10-7)12-9(11-6)13(2)3/h5H,1-4H3","pKaH1",4.73,20,"C=2.5x10-5M, I=0.01","O5","Approximate","J11",,,"purine, 2-dimethylamino-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7282","Cc1nc(N(C)C)nc2c1ncn2C","InChI=1S/C9H13N5/c1-6-7-8(14(4)5-10-7)12-9(11-6)13(2)3/h5H,1-4H3","pKaH2",-0.23,20,"C=2x10-5M, in aq. HCl solutions, Ho scale","O6","Uncertain","J11",,,"purine, 2-dimethylamino-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7283","CN(C)c1ncn(C)c2ncnc1-2","InChI=1S/C8H11N5/c1-12(2)7-6-8(10-4-9-6)13(3)5-11-7/h4-5H,1-3H3","pKaH1",5.8,,"No details","O","Uncertain","P4",,,"purine, 6-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7285","CSc1nc(C)c2nc(SC)n(C)c2n1","InChI=1S/C9H12N4S2/c1-5-6-7(12-8(10-5)14-3)13(2)9(11-6)15-4/h1-4H3","pKaH1",2.92,20,"C=2x10-5M. I=0.01","O5","Approximate","J11",,,"purine, 6,9-dimethyl-2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7286","Cc1nc(S(C)=O)nc2c1ncn2C","InChI=1S/C8H10N4OS/c1-5-6-7(12(2)4-9-6)11-8(10-5)14(3)13/h4H,1-3H3","pKaH1",0.54,20,"C=6x10-5M, in aq. HCl solutions, Ho scale","O6","Uncertain","J11",,,"purine, 6,9-dimethyl-2-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7287","CSc1nc(C)nc2c1ncn2C","InChI=1S/C8H10N4S/c1-5-10-7-6(8(11-5)13-3)9-4-12(7)2/h4H,1-3H3","pKaH1",2.05,20,"Ho scale, aq. HCl solutions","O6","Approximate","B83",,,"purine, 2,9-dimethyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7288","CSc1nc2cnc(C)nc2n1C","InChI=1S/C8H10N4S/c1-5-9-4-6-7(10-5)12(2)8(11-6)13-3/h4H,1-3H3","pKaH1",3.78,20,"I=0.01","O5","Approximate","B83",,,"purine, 2,9-dimethyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7289","CSc1nc(C)c2c(ncn2C)n1","InChI=1S/C8H10N4S/c1-5-6-7(9-4-12(6)2)11-8(10-5)13-3/h4H,1-3H3","pKaH1",2.24,20,"I=0.01","O5","Approximate","B83",,,"purine, 6,7-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7290","CSc1nc(C)c2[nH]c(C)nc2n1","InChI=1S/C8H10N4S/c1-4-6-7(11-5(2)10-6)12-8(9-4)13-3/h1-3H3,(H,9,10,11,12)","pKaH1",3.01,20,"I=0.01","O5","Approximate","J11",,,"purine, 6,8-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7292","CSc1nc(C)c2ncn(C)c2n1","InChI=1S/C8H10N4S/c1-5-6-7(12(2)4-9-6)11-8(10-5)13-3/h4H,1-3H3","pKaH1",2.6,20,"I=0.01","O5","Approximate","B83",,,"purine, 6,9-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7293","CCOc1ncc2[nH]cnc2n1","InChI=1S/C7H8N4O/c1-2-12-7-8-3-5-6(11-7)10-4-9-5/h3-4H,2H2,1H3,(H,8,9,10,11)","pKaH1",2.46,20,"C=10-4M, I=0.01","O5","Approximate","B19",,,"purine, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7293","CCOc1ncc2[nH]cnc2n1","InChI=1S/C7H8N4O/c1-2-12-7-8-3-5-6(11-7)10-4-9-5/h3-4H,2H2,1H3,(H,8,9,10,11)","pKa1",9.47,20,"C=10-4M, I=0.01","O5","Approximate","B19",,,"purine, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7294","CCOc1ncnc2nc[nH]c12","InChI=1S/C7H8N4O/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)","pKaH1",2.13,20,"C=10-4M, I=0.01","O5, O6","Approximate","B19",,,"purine, 6-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7294","CCOc1ncnc2nc[nH]c12","InChI=1S/C7H8N4O/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)","pKa1",9.52,20,"C=10-4M, I=0.01","O5, O6","Approximate","B19",,,"purine, 6-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7295","CCOc1ncc2ncn(C)c2n1","InChI=1S/C8H10N4O/c1-3-13-8-9-4-6-7(11-8)12(2)5-10-6/h4-5H,3H2,1-2H3","pKaH1",2.53,20,"C=10-4M, I=0.01","O5","Approximate","B19",,,"purine, 2-ethoxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7296","CCOc1ncnc2c1ncn2C","InChI=1S/C8H10N4O/c1-3-13-8-6-7(9-4-10-8)12(2)5-11-6/h4-5H,3H2,1-2H3","pKaH1",1.9,20,"C=10-4M. in aq. HCl solutions, Ho scale","O6","Approximate","B19",,,"purine, 6-ethoxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7297","CCOc1nc2cncnc2n1C","InChI=1S/C8H10N4O/c1-3-13-8-11-6-4-9-5-10-7(6)12(8)2/h4-5H,3H2,1-2H3","pKaH1",3.45,20,"C=5x10-5M, I=0.01","O5","Approximate","B19",,,"purine, 8-ethoxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7298","CCC(=O)Nc1nc(O)c2[nH]c(CC)nc2n1","InChI=1S/C10H13N5O2/c1-3-5-11-7-8(12-5)14-10(15-9(7)17)13-6(16)4-2/h3-4H2,1-2H3,(H3,11,12,13,14,15,16,17)","pKaH1",3.4,20,,"O5","Uncertain","P35",,,"purine, 8-ethyl-6-hydroxy-2-propionamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7298","CCC(=O)Nc1nc(O)c2[nH]c(CC)nc2n1","InChI=1S/C10H13N5O2/c1-3-5-11-7-8(12-5)14-10(15-9(7)17)13-6(16)4-2/h3-4H2,1-2H3,(H3,11,12,13,14,15,16,17)","pKa1",9.3,20,,"O5","Uncertain","P35",,,"purine, 8-ethyl-6-hydroxy-2-propionamido-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7299","CCSc1nc(C)c2ncn(C)c2n1","InChI=1S/C9H12N4S/c1-4-14-9-11-6(2)7-8(12-9)13(3)5-10-7/h5H,4H2,1-3H3","pKaH1",2.64,20,"C=2x10-5M, I=0.01","O5","Approximate","J11",,,"purine, 2-ethylthio-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7300","CCCCCCNc1nc(C)c2c(ncn2C)n1","InChI=1S/C13H21N5/c1-4-5-6-7-8-14-13-16-10(2)11-12(17-13)15-9-18(11)3/h9H,4-8H2,1-3H3,(H,14,16,17)","pKaH1",4.77,20,"I=0.01","O5","Approximate","B80",,,"purine, 2-hexylamino-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7301","CSc1nc(C)c2nc(O)n(C)c2n1","InChI=1S/C8H10N4OS/c1-4-5-6(11-7(9-4)14-3)12(2)8(13)10-5/h1-3H3,(H,10,13)","pKaH1",2.62,20,"C=2x10-5M, I=0.01","O5","Approximate","J11",,,"purine, 8-hydroxy-6,9-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7301","CSc1nc(C)c2nc(O)n(C)c2n1","InChI=1S/C8H10N4OS/c1-4-5-6(11-7(9-4)14-3)12(2)8(13)10-5/h1-3H3,(H,10,13)","pKa1",9.41,20,"C=2x10-5M, I=0.01","O5","Approximate","J11",,,"purine, 8-hydroxy-6,9-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7302","OCCNc1ncnc2nc[nH]c12","InChI=1S/C7H9N5O/c13-2-1-8-6-5-7(10-3-9-5)12-4-11-6/h3-4,13H,1-2H2,(H2,8,9,10,11,12)","pKaH1",3.7,,"No details",,"Uncertain","W20",,,"purine, 6-(2-hydroxyethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7302","OCCNc1ncnc2nc[nH]c12","InChI=1S/C7H9N5O/c13-2-1-8-6-5-7(10-3-9-5)12-4-11-6/h3-4,13H,1-2H2,(H2,8,9,10,11,12)","pKa1",10.1,,"No details",,"Uncertain","W20",,,"purine, 6-(2-hydroxyethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7303","OCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C12H17N5O5/c18-2-1-13-10-7-11(15-4-14-10)17(5-16-7)12-9(21)8(20)6(3-19)22-12/h4-6,8-9,12,18-21H,1-3H2,(H,13,14,15)/t6-,8-,9-,12-/m1/s1","pKaH1",3.1,,"No details",,"Uncertain","W20",,,"purine, 6-(2-hydroxyethylamino)-9-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7304","Cc1nc(O)nc2nc[nH]c12","InChI=1S/C6H6N4O/c1-3-4-5(8-2-7-4)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)","pKaH1",2.24,20,"I=0.01","O5","Approximate","A6",,,"purine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7304","Cc1nc(O)nc2nc[nH]c12","InChI=1S/C6H6N4O/c1-3-4-5(8-2-7-4)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)","pKa1",8.9,20,"C=0.01M","E3bg","Approximate","A6",,,"purine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7304","Cc1nc(O)nc2nc[nH]c12","InChI=1S/C6H6N4O/c1-3-4-5(8-2-7-4)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)","pKa2",12.46,20,"C=0.01M","O7","Approximate","A6",,,"purine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7305","Cn1cnc(O)c2ncnc1-2","InChI=1S/C6H6N4O/c1-10-3-9-6(11)4-5(10)8-2-7-4/h2-3,11H,1H3","pKaH1",2.61,"not_stated",,"O5","Uncertain","E18",,,"purine, 6-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7305","Cn1cnc(O)c2ncnc1-2","InChI=1S/C6H6N4O/c1-10-3-9-6(11)4-5(10)8-2-7-4/h2-3,11H,1H3","pKa1",8.34,"not_stated",,"O5","Uncertain","E18",,,"purine, 6-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7306","Cn1cnc2ncnc(O)c21","InChI=1S/C6H6N4O/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)","pKaH1",2.12,"not_stated",,"O5","Uncertain","E18",,,"purine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7306","Cn1cnc2ncnc(O)c21","InChI=1S/C6H6N4O/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)","pKa1",9,"not_stated",,"O5","Uncertain","E18",,,"purine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7307","CNc1nc(O)c2[nH]cnc2n1","InChI=1S/C6H7N5O/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)","pKaH1",3.3,"not_stated","Insufficient details","O","Uncertain","S28",,,"purine, 6-hydroxy-2-methylamino-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7307","CNc1nc(O)c2[nH]cnc2n1","InChI=1S/C6H7N5O/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)","pKa1",8.9,"not_stated","Insufficient details","O","Uncertain","S28",,,"purine, 6-hydroxy-2-methylamino-","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7307","CNc1nc(O)c2[nH]cnc2n1","InChI=1S/C6H7N5O/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)","pKa2",12.8,"not_stated","Insufficient details","O","Uncertain","S28",,,"purine, 6-hydroxy-2-methylamino-","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7308","CC(=CCc1ncnc2nc[nH]c12)CO","InChI=1S/C10H12N4O/c1-7(4-15)2-3-8-9-10(13-5-11-8)14-6-12-9/h2,5-6,15H,3-4H2,1H3,(H,11,12,13,14)","pKaH1",4.4,,"trans-isomer, no experimental details",,"Uncertain","L16",,,"purine, 6-(4-hydroxy-3-methylbut-2-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7308","CC(=CCc1ncnc2nc[nH]c12)CO","InChI=1S/C10H12N4O/c1-7(4-15)2-3-8-9-10(13-5-11-8)14-6-12-9/h2,5-6,15H,3-4H2,1H3,(H,11,12,13,14)","pKa1",9.8,,"trans-isomer, no experimental details",,"Uncertain","L16",,,"purine, 6-(4-hydroxy-3-methylbut-2-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7309","CSc1nc2nc(O)ncc2[nH]1","InChI=1S/C6H6N4OS/c1-12-6-8-3-2-7-5(11)9-4(3)10-6/h2H,1H3,(H2,7,8,9,10,11)","pKaH1",2.25,20,"I=0.01","O5","Approximate","A6",,,"purine, 2-hydroxy-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7309","CSc1nc2nc(O)ncc2[nH]1","InChI=1S/C6H6N4OS/c1-12-6-8-3-2-7-5(11)9-4(3)10-6/h2H,1H3,(H2,7,8,9,10,11)","pKa1",7.25,20,"I=0.01","O5","Approximate","A6",,,"purine, 2-hydroxy-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7309","CSc1nc2nc(O)ncc2[nH]1","InChI=1S/C6H6N4OS/c1-12-6-8-3-2-7-5(11)9-4(3)10-6/h2H,1H3,(H2,7,8,9,10,11)","pKa2",12.38,20,"I=0.01","O7","Uncertain","A6",,,"purine, 2-hydroxy-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7310","Cc1nc2nc(S)nc(C)c2[nH]1","InChI=1S/C7H8N4S/c1-3-5-6(10-4(2)9-5)11-7(12)8-3/h1-2H3,(H2,8,9,10,11,12)","pKaH1",1.74,20,"C=10-5M, , in aq. HCl solutions, Ho scale","O6","Uncertain","J11",,,"purine, 2-mercapto-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7310","Cc1nc2nc(S)nc(C)c2[nH]1","InChI=1S/C7H8N4S/c1-3-5-6(10-4(2)9-5)11-7(12)8-3/h1-2H3,(H2,8,9,10,11,12)","pKa1",7.99,20,"C=10-5M, I=0.01","O5","Uncertain","J11",,,"purine, 2-mercapto-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7310","Cc1nc2nc(S)nc(C)c2[nH]1","InChI=1S/C7H8N4S/c1-3-5-6(10-4(2)9-5)11-7(12)8-3/h1-2H3,(H2,8,9,10,11,12)","pKa2",11.65,20,"C=10-5M, I=0.01","O5","Uncertain","J11",,,"purine, 2-mercapto-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7311","Cc1ncc2nc(S)n(C)c2n1","InChI=1S/C7H8N4S/c1-4-8-3-5-6(9-4)11(2)7(12)10-5/h3H,1-2H3,(H,10,12)","pKaH1",2.82,20,"I=0.01","O5","Approximate","B83",,,"purine, 8-mercapto-2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7311","Cc1ncc2nc(S)n(C)c2n1","InChI=1S/C7H8N4S/c1-4-8-3-5-6(9-4)11(2)7(12)10-5/h3H,1-2H3,(H,10,12)","pKa1",7.66,20,"I=0.01","O5","Approximate","B83",,,"purine, 8-mercapto-2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7312","Cc1nc2nc(S)ncc2[nH]1","InChI=1S/C6H6N4S/c1-3-8-4-2-7-6(11)10-5(4)9-3/h2H,1H3,(H2,7,8,9,10,11)","pKaH1",1.15,20,"C=2x10-5M, , in aq. HCl solutions, Ho scale","O6","Approximate","J11",,,"purine, 2-mercapto-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7312","Cc1nc2nc(S)ncc2[nH]1","InChI=1S/C6H6N4S/c1-3-8-4-2-7-6(11)10-5(4)9-3/h2H,1H3,(H2,7,8,9,10,11)","pKa1",7.57,20,"C=10-5M, I=0.015","O5","Approximate","J11",,,"purine, 2-mercapto-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7312","Cc1nc2nc(S)ncc2[nH]1","InChI=1S/C6H6N4S/c1-3-8-4-2-7-6(11)10-5(4)9-3/h2H,1H3,(H2,7,8,9,10,11)","pKa2",11.23,20,"C=10-5M, I=0.015","O5","Approximate","J11",,,"purine, 2-mercapto-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7313","Cn1cnc2c(S)ncnc21","InChI=1S/C6H6N4S/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)","pKaH1",1.42,"not_stated",,"O5, O6","Uncertain","E18",,,"purine, 6-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7313","Cn1cnc2c(S)ncnc21","InChI=1S/C6H6N4S/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)","pKa1",7.96,"not_stated",,"O5, O6","Uncertain","E18",,,"purine, 6-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7314","Cc1nc(S)nc2c1nc(C)n2C","InChI=1S/C8H10N4S/c1-4-6-7(11-8(13)9-4)12(3)5(2)10-6/h1-3H3,(H,9,11,13)","pKaH2",-2.57,20,"C=9x10-6M, in aq. H2SO4 solutions Ho scale","O6","Uncertain","J11",,,"purine, 2-mercapto-6,8,9-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7314","Cc1nc(S)nc2c1nc(C)n2C","InChI=1S/C8H10N4S/c1-4-6-7(11-8(13)9-4)12(3)5(2)10-6/h1-3H3,(H,9,11,13)","pKaH1",0.93,20,"C=9x10-6M, in aq. HCl solutions, Ho scale","O6","Uncertain","J11",,,"purine, 2-mercapto-6,8,9-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7314","Cc1nc(S)nc2c1nc(C)n2C","InChI=1S/C8H10N4S/c1-4-6-7(11-8(13)9-4)12(3)5(2)10-6/h1-3H3,(H,9,11,13)","pKa1",8.42,20,"C=2.5x10-5M, I=0.01","O5","Approximate","J11",,,"purine, 2-mercapto-6,8,9-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7315","COc1nc(C)c2ncn(C)c2n1","InChI=1S/C8H10N4O/c1-5-6-7(12(2)4-9-6)11-8(10-5)13-3/h4H,1-3H3","pKaH1",3.05,1,"C=2x10-5M, I=0.01","O5","Approximate","J11",,,"purine, 2-methoxy-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7316","CNc1ncc2[nH]cnc2n1","InChI=1S/C6H7N5/c1-7-6-8-2-4-5(11-6)10-3-9-4/h2-3H,1H3,(H2,7,8,9,10,11)","pKaH1",3.99,20,"C=0.005M","E3bg","Approximate","B90",,,"purine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7316","CNc1ncc2[nH]cnc2n1","InChI=1S/C6H7N5/c1-7-6-8-2-4-5(11-6)10-3-9-4/h2-3H,1H3,(H2,7,8,9,10,11)","pKa1",10.37,20,"I=0.01","O5","Approximate","B90",,,"purine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7317","CSc1nc(C)c2[nH]c(SC)nc2n1","InChI=1S/C8H10N4S2/c1-4-5-6(11-7(9-4)13-2)12-8(10-5)14-3/h1-3H3,(H,9,10,11,12)","pKaH2",-1.36,20,"C=4x10-6M, , in aq. HCl solutions, Ho scale","O6","Uncertain","J11",,,"purine, 6-methyl-2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7317","CSc1nc(C)c2[nH]c(SC)nc2n1","InChI=1S/C8H10N4S2/c1-4-5-6(11-7(9-4)13-2)12-8(10-5)14-3/h1-3H3,(H,9,10,11,12)","pKaH1",2.74,20,"C=10-5M, I=0.01","O5","Approximate","J11",,,"purine, 6-methyl-2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7317","CSc1nc(C)c2[nH]c(SC)nc2n1","InChI=1S/C8H10N4S2/c1-4-5-6(11-7(9-4)13-2)12-8(10-5)14-3/h1-3H3,(H,9,10,11,12)","pKa1",7.9,20,"C=8x10-6M, I=0.01","O5","Uncertain","J11",,,"purine, 6-methyl-2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7318","CNc1ncnc2c1ncn2C","InChI=1S/C7H9N5/c1-8-6-5-7(10-3-9-6)12(2)4-11-5/h3-4H,1-2H3,(H,8,9,10)","pKaH1",4.07,20,"I=0.01","O5","Approximate","B90",,,"purine, 9-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7319","CNc1nc(SC)nc2c1ncn2C","InChI=1S/C8H11N5S/c1-9-6-5-7(13(2)4-10-5)12-8(11-6)14-3/h4H,1-3H3,(H,9,11,12)","pKaH1",2.97,20,"I=0.01","O5","Approximate","B90",,,"purine, 9-methyl-6-methylamino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7320","Cn1cnc2cnc(N3CCCCC3)nc21","InChI=1S/C11H15N5/c1-15-8-13-9-7-12-11(14-10(9)15)16-5-3-2-4-6-16/h7-8H,2-6H2,1H3","pKaH1",4.1,20,"C=4x10-5M, I=0.01","O5","Approximate","B19",,,"purine, 9-methyl-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7320","Cn1cnc2cnc(N3CCCCC3)nc21","InChI=1S/C11H15N5/c1-15-8-13-9-7-12-11(14-10(9)15)16-5-3-2-4-6-16/h7-8H,2-6H2,1H3","pKaH2",-0.38,20,"C=5x10-5M, Ho scale","O6","Uncertain","B19",,,"purine, 9-methyl-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7321","Cn1cnc2c(N3CCCCC3)ncnc21","InChI=1S/C11H15N5/c1-15-8-14-9-10(15)12-7-13-11(9)16-5-3-2-4-6-16/h7-8H,2-6H2,1H3","pKaH1",4.12,20,"C=4x10-5M, I=0.01","O5","Approximate","B19",,,"purine, 9-methyl-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7321","Cn1cnc2c(N3CCCCC3)ncnc21","InChI=1S/C11H15N5/c1-15-8-14-9-10(15)12-7-13-11(9)16-5-3-2-4-6-16/h7-8H,2-6H2,1H3","pKaH2",-1.54,20,"C=4x10M, in aq. H2SO4 solutions, Ho scale","O6","Uncertain","B19",,,"purine, 9-methyl-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7322","Cn1c(N2CCCCC2)nc2cncnc21","InChI=1S/C11H15N5/c1-15-10-9(7-12-8-13-10)14-11(15)16-5-3-2-4-6-16/h7-8H,2-6H2,1H3","pKaH1",4.06,20,"C=4x10-5M, I=0.01","O5","Approximate","B19",,,"purine, 9-methyl-8-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7322","Cn1c(N2CCCCC2)nc2cncnc21","InChI=1S/C11H15N5/c1-15-10-9(7-12-8-13-10)14-11(15)16-5-3-2-4-6-16/h7-8H,2-6H2,1H3","pKaH2",0.39,20,"C=4x10-5M, in aq. HCl solutions, Ho scale","O6","Approximate","B19",,,"purine, 9-methyl-8-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7323","CS(=O)(=O)c1nc2ncncc2[nH]1","InChI=1S/C6H6N4O2S/c1-13(11,12)6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)","pKaH1",0.42,20,"C=0.01M","O6","Approximate","A6",,,"purine, 8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7323","CS(=O)(=O)c1nc2ncncc2[nH]1","InChI=1S/C6H6N4O2S/c1-13(11,12)6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)","pKa1",4.9,20,"C=0.01M","E3bg","Approximate","A6",,,"purine, 8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7324","CSc1ncnc2nc[nH]c12","InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)","pKaH1",1.63,20,"C=6x10-5M, in aq. HCl solutions, Ho scale","O6","Approximate","A9",,,"purine, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7325","Cn1cnc2cnc([N+](C)(C)C)nc21","InChI=1S/C9H14N5/c1-13-6-11-7-5-10-9(12-8(7)13)14(2,3)4/h5-6H,1-4H3/q+1","pKaH1",0.39,20,"C=3x10-5M, as chloride Ho scale","O6","Approximate","B27",,,"purine, 9-methyl-2-trimethylammonium-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7326","c1nc2nc(N3CCCCC3)ncc2[nH]1","InChI=1S/C10H13N5/c1-2-4-15(5-3-1)10-11-6-8-9(14-10)13-7-12-8/h6-7H,1-5H2,(H,11,12,13,14)","pKaH1",3.97,20,"C=5x10-5M, I=0.01","O5","Approximate","B19",,,"purine, 2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7326","c1nc2nc(N3CCCCC3)ncc2[nH]1","InChI=1S/C10H13N5/c1-2-4-15(5-3-1)10-11-6-8-9(14-10)13-7-12-8/h6-7H,1-5H2,(H,11,12,13,14)","pKa1",10.24,20,"C=5x10-5M, I=0.01","O5","Approximate","B19",,,"purine, 2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7327","c1nc(N2CCCCC2)c2[nH]cnc2n1","InChI=1S/C10H13N5/c1-2-4-15(5-3-1)10-8-9(12-6-11-8)13-7-14-10/h6-7H,1-5H2,(H,11,12,13,14)","pKaH1",4.33,20,"C=8x10-5M, I=0.01","O5","Approximate","B19",,,"purine, 6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7327","c1nc(N2CCCCC2)c2[nH]cnc2n1","InChI=1S/C10H13N5/c1-2-4-15(5-3-1)10-8-9(12-6-11-8)13-7-14-10/h6-7H,1-5H2,(H,11,12,13,14)","pKa1",10.04,20,"C=4x10-4M, I=0.01","O5","Approximate","B19",,,"purine, 6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7328","Clc1nc(Cl)c2[nH]c(Cl)nc2n1","InChI=1S/C5HCl3N4/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H,9,10,11,12)","pKaH1",-3.1,20,"C=5x10-5M, Ho scale, aq. H2SO4 solutions","O6","Uncertain","B24",,,"purine, 2,6,8-trichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7328","Clc1nc(Cl)c2[nH]c(Cl)nc2n1","InChI=1S/C5HCl3N4/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H,9,10,11,12)","pKa1",3.96,20,"C=5x10-5M, I=0.01","O5","Approximate","B24",,,"purine, 2,6,8-trichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7329","c1cnc2[nH]ncc2n1","InChI=1S/C5H4N4/c1-2-7-5-4(6-1)3-8-9-5/h1-3H,(H,7,8,9)","pKaH1",-0.64,20,"Ho scale, aq. HCl solutions","O6","Uncertain","B51",,,"Pyrazolo[3,4-b]pyrazine","['manual_inconsistent']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7330","Cc1nc2cn[nH]c2nc1C","InChI=1S/C7H8N4/c1-4-5(2)10-7-6(9-4)3-8-11-7/h3H,1-2H3,(H,8,10,11)","pKaH1",0.73,20,"Ho scale, aq. HCl solutions","O6","Approximate","B51",,,"pyrazolo[3,4-b]pyrazine, 5,6-dimethyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7331","Cn1ncc2nccnc21","InChI=1S/C6H6N4/c1-10-6-5(4-9-10)7-2-3-8-6/h2-4H,1H3","pKaH1",-0.45,20,"Ho scale, aq. HCl solutions","O6","Uncertain","B51",,,"pyrazolo[3,4-b]pyrazine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7332","Cc1nc2cnn(C)c2nc1C","InChI=1S/C8H10N4/c1-5-6(2)11-8-7(10-5)4-9-12(8)3/h4H,1-3H3","pKaH1",0.94,20,"Ho scale, aq. HCl solutions","O6","Approximate","B51",,,"pyrazolo[3,4-b]pyrazine, 1,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7333","Nc1nc(N)c2ncsc2n1","InChI=1S/C5H5N5S/c6-3-2-4(11-1-8-2)10-5(7)9-3/h1H,(H4,6,7,9,10)","pKaH1",3.89,20,,"O5","Approximate","R25",,,"thiazolo[5,4-d]pyrimidine, 5,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7334","CNc1nc(C)nc2scnc12","InChI=1S/C7H8N4S/c1-4-10-6(8-2)5-7(11-4)12-3-9-5/h3H,1-2H3,(H,8,10,11)","pKaH1",3.66,20,"I=0.01","O5","Approximate","B83",,,"thiazolo[5,4-d]pyrimidine, 5-methyl-7-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7335","c1ncc2nn[nH]c2n1","InChI=1S/C4H3N5/c1-3-4(6-2-5-1)8-9-7-3/h1-2H,(H,5,6,7,8,9)","pKaH1",2.05,20,"Equilibrium cation covalently hydrated","O6","Approximate","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7335","c1ncc2nn[nH]c2n1","InChI=1S/C4H3N5/c1-3-4(6-2-5-1)8-9-7-3/h1-2H,(H,5,6,7,8,9)","pKa1",4.89,20,"I=0.01","O5","Approximate","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7336","Nc1ncc2nn[nH]c2n1","InChI=1S/C4H4N6/c5-4-6-1-2-3(7-4)9-10-8-2/h1H,(H3,5,6,7,8,9,10)","pKaH1",2.45,20,"Equilibrium value, cation covalently hydrated","O5","Uncertain","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7336","Nc1ncc2nn[nH]c2n1","InChI=1S/C4H4N6/c5-4-6-1-2-3(7-4)9-10-8-2/h1H,(H3,5,6,7,8,9,10)","pKa1",6.51,20,"I=0.01","O5","Approximate","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7336","Nc1ncc2nn[nH]c2n1","InChI=1S/C4H4N6/c5-4-6-1-2-3(7-4)9-10-8-2/h1H,(H3,5,6,7,8,9,10)","pKaH1",1.32,20,"true pK by rapid-reaction technique","O6","Uncertain","B110",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7337","Nc1ncnc2[nH]nnc12","InChI=1S/C4H4N6/c5-3-2-4(7-1-6-3)9-10-8-2/h1H,(H3,5,6,7,8,9,10)","pKaH1",2.65,20,"C=10-4M","O5","Approximate","A23",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7337","Nc1ncnc2[nH]nnc12","InChI=1S/C4H4N6/c5-3-2-4(7-1-6-3)9-10-8-2/h1H,(H3,5,6,7,8,9,10)","pKa1",6.29,20,"C=0.003M","E3bg","Approximate","A23",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-amino-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7338","Nc1nc(O)c2nn[nH]c2n1","InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)","pKaH1",1.04,20,"Ho scale, aq. HCl solutions","O6","Approximate","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-6-hydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7338","Nc1nc(O)c2nn[nH]c2n1","InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)","pKa1",6.59,20,"I=0.01","O5","Approximate","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-6-hydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7339","Cc1nc(N)nc2[nH]nnc12","InChI=1S/C5H6N6/c1-2-3-4(10-11-9-3)8-5(6)7-2/h1H3,(H3,6,7,8,9,10,11)","pKaH1",1.97,20,"Ho scale, aq. HCl solutions","O6","Approximate","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-6-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7339","Cc1nc(N)nc2[nH]nnc12","InChI=1S/C5H6N6/c1-2-3-4(10-11-9-3)8-5(6)7-2/h1H3,(H3,6,7,8,9,10,11)","pKa1",6.63,20,"I=0.01","O5","Approximate","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-6-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7340","Cn1nnc2c(N)ncnc21","InChI=1S/C5H6N6/c1-11-5-3(9-10-11)4(6)7-2-8-5/h2H,1H3,(H2,6,7,8)","pKaH1",2.75,20,"C=8x10-5M. in HCl and I=0.01 chloroacetate buffers","O5, O6","Approximate","A8",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-amino-1'-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7341","Cn1nc2ncnc(N)c2n1","InChI=1S/C5H6N6/c1-11-9-3-4(6)7-2-8-5(3)10-11/h2H,1H3,(H2,6,7,8,10)","pKaH1",3.49,20,"I=0.01","O5","Approximate","A7",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-amino-2'-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7342","Cn1nnc2ncnc(N)c21","InChI=1S/C5H6N6/c1-11-3-4(6)7-2-8-5(3)9-10-11/h2H,1H3,(H2,6,7,8)","pKaH1",2.4,20,"I=0.01","O5","Approximate","A23",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-amino-3'-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7343","Nc1ncnc2c1nnn2Cc1ccccc1","InChI=1S/C11H10N6/c12-10-9-11(14-7-13-10)17(16-15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14)","pKaH1",-0.05,20,"Ho scale","O6","Uncertain","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-amino-1'-benzyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7344","C1=Nc2nn(Cc3ccccc3)nc2CN1","InChI=1S/C11H11N5/c1-2-4-9(5-3-1)7-16-14-10-6-12-8-13-11(10)15-16/h1-5,8H,6-7H2,(H,12,13,15)","pKaH1",5.62,20,"C=4x10-5M, I=0.01","O5","Approximate","T13",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2'-benzyl-1,6-dihydro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7345","Nc1nc(N)c2nn[nH]c2n1","InChI=1S/C4H5N7/c5-2-1-3(10-11-9-1)8-4(6)7-2/h(H5,5,6,7,8,9,10,11)","pKaH1",3.68,,,"O5","Approximate","R25",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2,6-diamino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7345","Nc1nc(N)c2nn[nH]c2n1","InChI=1S/C4H5N7/c5-2-1-3(10-11-9-1)8-4(6)7-2/h(H5,5,6,7,8,9,10,11)","pKa1",7.58,,,"O5","Approximate","R25",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2,6-diamino-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7346","C1=Nc2[nH]nnc2CN1","InChI=1S/C4H5N5/c1-3-4(6-2-5-1)8-9-7-3/h2H,1H2,(H2,5,6,7,8,9)","pKaH1",5.6,,"I=0.01","O5","Approximate","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1,6-dihydro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7346","C1=Nc2[nH]nnc2CN1","InChI=1S/C4H5N5/c1-3-4(6-2-5-1)8-9-7-3/h2H,1H2,(H2,5,6,7,8,9)","pKa1",8.97,,"I=0.01","O5","Approximate","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1,6-dihydro-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7349","CC1=Nc2[nH]nnc2CN1","InChI=1S/C5H7N5/c1-3-6-2-4-5(7-3)9-10-8-4/h2H2,1H3,(H2,6,7,8,9,10)","pKaH1",6.16,20,"I=0.01","O5","Approximate","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1,6-dihydro-2-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7349","CC1=Nc2[nH]nnc2CN1","InChI=1S/C5H7N5/c1-3-6-2-4-5(7-3)9-10-8-4/h2H2,1H3,(H2,6,7,8,9,10)","pKa1",9.47,20,"I=0.01","O5","Approximate","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1,6-dihydro-2-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7350","Cc1ncnc2c1nnn2C","InChI=1S/C6H7N5/c1-4-5-6(8-3-7-4)11(2)10-9-5/h3H,1-2H3","pKaH1",0.71,20,"Ho scale, aq. HCl solutions","O6","Approximate","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1',6-dimethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7352","Cn1nnc2c(NN)ncnc21","InChI=1S/C5H7N7/c1-12-5-3(10-11-12)4(9-6)7-2-8-5/h2H,6H2,1H3,(H,7,8,9)","pKaH1",3.34,20,"C=4x10-5M. I=0.01, chloroacetate and succinate buffers","O5","Approximate","A8",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-hydrazino-1'-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7353","Cn1nc2ncnc(NN)c2n1","InChI=1S/C5H7N7/c1-12-10-3-4(9-6)7-2-8-5(3)11-12/h2H,6H2,1H3,(H,7,8,9,11)","pKaH1",4.1,20,"C=10-5M, I=0.01","O5","Approximate","A7",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-hydrazino-2'-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7354","Oc1ncc2nn[nH]c2n1","InChI=1S/C4H3N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)","pKaH1",-1.61,20,"Ho scale","O6","Uncertain","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-hydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7354","Oc1ncc2nn[nH]c2n1","InChI=1S/C4H3N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)","pKa1",6.56,20,"I=0.01","O5","Uncertain","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-hydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7354","Oc1ncc2nn[nH]c2n1","InChI=1S/C4H3N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)","pKa2",10.21,20,"I=0.01","O5","Uncertain","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-hydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7355","Oc1ncnc2[nH]nnc12","InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)","pKaH1",-1.6,20,"C=0.003M","O6","Uncertain","A23",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-hydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7355","Oc1ncnc2[nH]nnc12","InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)","pKa1",5.19,20,"C=0.003M","E3bg","Approximate","A23",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-hydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7355","Oc1ncnc2[nH]nnc12","InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)","pKa2",10.83,20,"C=0.003M","E3bg","Approximate","A23",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-hydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7356","Cc1nc(O)nc2[nH]nnc12","InChI=1S/C5H5N5O/c1-2-3-4(9-10-8-3)7-5(11)6-2/h1H3,(H2,6,7,8,9,10,11)","pKaH1",0.51,20,"C=10-4M, H scale, aq. HCl solutions","O6","Approximate","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-hydroxy-6-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7356","Cc1nc(O)nc2[nH]nnc12","InChI=1S/C5H5N5O/c1-2-3-4(9-10-8-3)7-5(11)6-2/h1H3,(H2,6,7,8,9,10,11)","pKa1",5.41,20,"C=10-4M I=0.01","O5","Approximate","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-hydroxy-6-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7356","Cc1nc(O)nc2[nH]nnc12","InChI=1S/C5H5N5O/c1-2-3-4(9-10-8-3)7-5(11)6-2/h1H3,(H2,6,7,8,9,10,11)","pKa2",10.79,20,"C=10-4M, I=0.01","O5","Uncertain","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-hydroxy-6-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7357","Cn1nc2ncnc(O)c2n1","InChI=1S/C5H5N5O/c1-10-8-3-4(9-10)6-2-7-5(3)11/h2H,1H3,(H,6,7,9,11)","pKaH1",-0.6,20,"C=0.003M","O6","Uncertain","A7",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-hydroxy-2'-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7357","Cn1nc2ncnc(O)c2n1","InChI=1S/C5H5N5O/c1-10-8-3-4(9-10)6-2-7-5(3)11/h2H,1H3,(H,6,7,9,11)","pKa1",8.83,20,"C=0.003M","E3bg","Approximate","A7",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-hydroxy-2'-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7358","Sc1ncnc2[nH]nnc12","InChI=1S/C4H3N5S/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)","pKaH1",-1.66,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","A23",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-mercapto-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7358","Sc1ncnc2[nH]nnc12","InChI=1S/C4H3N5S/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)","pKa1",7.16,20,"I=0.01","O5","Approximate","A23",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-mercapto-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7359","Cn1nnc2cncnc21","InChI=1S/C5H5N5/c1-10-5-4(8-9-10)2-6-3-7-5/h2-3H,1H3","pKaH1",0.32,20,"Ho scale, aq. HCl solutions","O6","Uncertain","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1'-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7360","Cc1ncc2nn[nH]c2n1","InChI=1S/C5H5N5/c1-3-6-2-4-5(7-3)9-10-8-4/h2H,1H3,(H,6,7,8,9,10)","pKaH1(eq)",2.95,20,"I=0.01, equilibrium pK values, cation covalently hydrated","O5","Approximate","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7360","Cc1ncc2nn[nH]c2n1","InChI=1S/C5H5N5/c1-3-6-2-4-5(7-3)9-10-8-4/h2H,1H3,(H,6,7,8,9,10)","pKa1",5.33,20,"I=0.01, equilibrium pK values, cation covalently hydrated","O5","Approximate","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7360","Cc1ncc2nn[nH]c2n1","InChI=1S/C5H5N5/c1-3-6-2-4-5(7-3)9-10-8-4/h2H,1H3,(H,6,7,8,9,10)","pKaH1",1.08,20,"true pK value, by rapid-reaction technique","O6","Uncertain","B110",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7361","Cn1nc2cncnc2n1","InChI=1S/C5H5N5/c1-10-8-4-2-6-3-7-5(4)9-10/h2-3H,1H3","pKaH1",3.13,20,"C=10-4M, I=0.01","O5","Approximate","A7",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2'-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7362","Cn1nnc2ncncc21","InChI=1S/C5H5N5/c1-10-4-2-6-3-7-5(4)8-9-10/h2-3H,1H3","pKaH1",1.92,20,"equilibrium pK, cation covalently hydrated","O6","Approximate","A23",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 3'-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7362","Cn1nnc2ncncc21","InChI=1S/C5H5N5/c1-10-4-2-6-3-7-5(4)8-9-10/h2-3H,1H3","pKaH1",4,20,"I=0.01 pK of hydrated species, rapid-reaction measurements","O5","Approximate","A23",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 3'-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7363","Cc1ncnc2[nH]nnc12","InChI=1S/C5H5N5/c1-3-4-5(7-2-6-3)9-10-8-4/h2H,1H3,(H,6,7,8,9,10)","pKaH1",0.74,20,"Ho scale, aq. HCl solutions","O6","Uncertain","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7363","Cc1ncnc2[nH]nnc12","InChI=1S/C5H5N5/c1-3-4-5(7-2-6-3)9-10-8-4/h2H,1H3,(H,6,7,8,9,10)","pKa1",5.12,20,"I=0.01","O5","Approximate","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7364","CNc1ncnc2nn(C)nc12","InChI=1S/C6H8N6/c1-7-5-4-6(9-3-8-5)11-12(2)10-4/h3H,1-2H3,(H,7,8,9,11)","pKaH1",3.72,20,"C=10-4M, spectrophotometric titration","O5","Approximate","A11",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2'-methyl-6-methylamino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7365","CNc1ncnc2nnn(C)c12","InChI=1S/C6H8N6/c1-7-5-4-6(9-3-8-5)10-11-12(4)2/h3H,1-2H3,(H,7,8,9)","pKaH1",2.74,20,"C=6x10-5M, spectrophotometric titration","O5","Approximate","A11",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 3'-methyl-6-methylamino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7367","CSc1ncnc2c1nnn2C","InChI=1S/C6H7N5S/c1-11-5-4(9-10-11)6(12-2)8-3-7-5/h3H,1-2H3","pKaH1",-0.78,20,"C=4.10-5M Ho scale, aq. HCl solutions","O6","Uncertain","A9",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1'-methyl-6-methylthio-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7368","CSc1nc(C)c2nn[nH]c2n1","InChI=1S/C6H7N5S/c1-3-4-5(10-11-9-4)8-6(7-3)12-2/h1-2H3,(H,7,8,9,10,11)","pKaH1",0.05,20,"Ho scale, aq. HCl solutions","O6","Approximate","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-methyl-2-methylthio-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7368","CSc1nc(C)c2nn[nH]c2n1","InChI=1S/C6H7N5S/c1-3-4-5(10-11-9-4)8-6(7-3)12-2/h1-2H3,(H,7,8,9,10,11)","pKa1",5.45,20,"I=0.01","O5","Approximate","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-methyl-2-methylthio-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7369","CSc1ncc2nn[nH]c2n1","InChI=1S/C5H5N5S/c1-11-5-6-2-3-4(7-5)9-10-8-3/h2H,1H3,(H,6,7,8,9,10)","pKaH1",-0.19,20,"Ho scale, aq. HCl solutions","O6","Uncertain","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-methylthio-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7369","CSc1ncc2nn[nH]c2n1","InChI=1S/C5H5N5S/c1-11-5-6-2-3-4(7-5)9-10-8-3/h2H,1H3,(H,6,7,8,9,10)","pKa1",5.23,20,"I=0.01","O5","Approximate","A5",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-methylthio-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7370","O=C1NCC2N=NNC2N1","InChI=1S/C4H7N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h2-3H,1H2,(H,7,8)(H2,5,6,10)","pKaH1",-1.36,20,"C=5x10M. in aq. HCl solutions Ho scale","O6","Uncertain","P15",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1,2,3,6-tetrahydro-2-oxo-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7370","O=C1NCC2N=NNC2N1","InChI=1S/C4H7N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h2-3H,1H2,(H,7,8)(H2,5,6,10)","pKa1",8.03,20,"C=4x10-5M, I=0.01","O5","Uncertain","P15",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1,2,3,6-tetrahydro-2-oxo-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7370","O=C1NCC2N=NNC2N1","InChI=1S/C4H7N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h2-3H,1H2,(H,7,8)(H2,5,6,10)","pKa2",14.48,20,"C=3x10-5M, in aq. KOH solutions","O7","Uncertain","P15",,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1,2,3,6-tetrahydro-2-oxo-","['manual_no_smiles']",1,,"perrin_supp",,"A",,"KOH" +"perrin_supp7371","Nc1c2ccccc2nc2cc(Cl)ccc12","InChI=1S/C13H9ClN2/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h1-7H,(H2,15,16)","pKaH1",9.29,20,"I=0.01","O5","Approximate","A4",,,"acridine, 9-amino-3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7372","COc1ccc2nc3cc(Cl)ccc3c(N)c2c1","InChI=1S/C14H11ClN2O/c1-18-9-3-5-12-11(7-9)14(16)10-4-2-8(15)6-13(10)17-12/h2-7H,1H3,(H2,16,17)","pKaH1",8.94,20,"I=0.01","O5","Approximate","A4",,,"acridine, 9-amino-3-chloro-7-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7373","COc1ccc2nc3ccccc3c(N)c2c1","InChI=1S/C14H12N2O/c1-17-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h2-8H,1H3,(H2,15,16)","pKaH1",9.61,20,"I=0.01","O5","Approximate","A4",,,"acridine, 9-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7374","Cc1cccc2cc3cccc(N)c3nc12","InChI=1S/C14H12N2/c1-9-4-2-5-10-8-11-6-3-7-12(15)14(11)16-13(9)10/h2-8H,15H2,1H3","pKaH1",3.9,20,"I=0.01","O5","Approximate","A4",,,"acridine, 4-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7375","Cc1cccc2c(N)c3ccccc3nc12","InChI=1S/C14H12N2/c1-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(9)11/h2-8H,1H3,(H2,15,16)","pKaH1",10.24,20,"I=0.01","O5","Approximate","A4",,,"acridine, 9-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7376","Nc1c2c(nc3ccccc13)CCCC2","InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)","pKaH1",9.95,20,"I=0.01","O5","Approximate","A4",,,"acridine, 9-amino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7377","CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)","pKb1",4.1,,,"E",,"E25",,,"acridine, 3-chloro-7-methoxy-9-(1-methyl-4-diethylaminobutylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp7377","CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12","InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)","pKb2",7.5,,,"E",,"E25",,,"acridine, 3-chloro-7-methoxy-9-(1-methyl-4-diethylaminobutylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp7378","Nc1ccc2nc3cc(N)ccc3cc2c1","InChI=1S/C13H11N3/c14-10-3-4-12-9(6-10)5-8-1-2-11(15)7-13(8)16-12/h1-7H,14-15H2","pKaH1",8.06,20,"I=0.01","O5","Approximate","A4",,,"acridine, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7379","Nc1ccc2cc3ccc(N)cc3nc2c1","InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2","pKaH1",9.6,20,"I=0.01","O5","Approximate","A4",,,"acridine, 3,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7380","Nc1cccc2cc3cccc(N)c3nc12","InChI=1S/C13H11N3/c14-10-5-1-3-8-7-9-4-2-6-11(15)13(9)16-12(8)10/h1-7H,14-15H2","pKaH1",4.07,20,"I=0.01","O5","Approximate","A4",,,"acridine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7380","Nc1cccc2cc3cccc(N)c3nc12","InChI=1S/C13H11N3/c14-10-5-1-3-8-7-9-4-2-6-11(15)13(9)16-12(8)10/h1-7H,14-15H2","pKaH2",2.55,20,"I=0.01","O5","Approximate","A4",,,"acridine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7381","Cc1cccc2cc3cccc(C)c3nc12","InChI=1S/C15H13N/c1-10-5-3-7-12-9-13-8-4-6-11(2)15(13)16-14(10)12/h3-9H,1-2H3","pKaH1",4.51,20,"I=0.01","O5","Approximate","A4",,,"acridine, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7382","CN(C)c1c2ccccc2nc2ccccc12","InChI=1S/C15H14N2/c1-17(2)15-11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15/h3-10H,1-2H3","pKaH1",9.03,25,"Extrapolation from results in ethanol-water mixtures","E3bg","Approximate","C34",,,"acridine, 9-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",," ethanol-water" +"perrin_supp7382","CN(C)c1c2ccccc2nc2ccccc12","InChI=1S/C15H14N2/c1-17(2)15-11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15/h3-10H,1-2H3","pKaH1",9,25,"Extrapolation from results in ethanol-water mixtures","O5","Approximate","C34",,,"acridine, 9-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",," ethanol-water" +"perrin_supp7382","CN(C)c1c2ccccc2nc2ccccc12","InChI=1S/C15H14N2/c1-17(2)15-11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15/h3-10H,1-2H3","pKaH1",9.08,20,"I=0.01","O5","Approximate","A16",,,"acridine, 9-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7383","NNc1c2ccccc2nc2ccccc12","InChI=1S/C13H11N3/c14-16-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,14H2,(H,15,16)","pKaH1",7.1,20,"I=0.01","O5","Approximate","A4",,,"acridine, 9-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7384","COc1ccc2nc3ccccc3cc2c1","InChI=1S/C14H11NO/c1-16-12-6-7-14-11(9-12)8-10-4-2-3-5-13(10)15-14/h2-9H,1H3","pKaH1",5.47,20,"I=0.01","O5","Approximate","A16",,,"acridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7385","COc1cccc2cc3ccccc3nc12","InChI=1S/C14H11NO/c1-16-13-8-4-6-11-9-10-5-2-3-7-12(10)15-14(11)13/h2-9H,1H3","pKaH1",5.26,20,"I=0.01","O5","Approximate","A4",,,"acridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7386","Cc1ccc2nc3ccccc3cc2c1","InChI=1S/C14H11N/c1-10-6-7-14-12(8-10)9-11-4-2-3-5-13(11)15-14/h2-9H,1H3","pKaH1",5.74,20,"I=0.01","O5","Approximate","A4",,,"acridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7387","Cc1cccc2cc3ccccc3nc12","InChI=1S/C14H11N/c1-10-5-4-7-12-9-11-6-2-3-8-13(11)15-14(10)12/h2-9H,1H3","pKaH1",5.6,20,"I=0.01","O5","Approximate","A4",,,"acridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7388","CNc1c2ccccc2nc2ccccc12","InChI=1S/C14H12N2/c1-15-14-10-6-2-4-8-12(10)16-13-9-5-3-7-11(13)14/h2-9H,1H3,(H,15,16)","pKaH1",10.43,20,"C=2x10-5M, I=0.01","O5","Approximate","K4",,,"acridine, 9-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7389","O=NCNc1c2ccccc2nc2ccccc12","InChI=1S/C14H11N3O/c18-16-9-15-14-10-5-1-3-7-12(10)17-13-8-4-2-6-11(13)14/h1-8H,9H2,(H,15,17)","pKaH1",3.41,20,"C=7x10-6M, I=0.01","O5","Approximate","K3",,,"acridine, 9-nitrosomethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7390","c1ccc2nc3c(cc2c1)CCCC3","InChI=1S/C13H13N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1,3,5,7,9H,2,4,6,8H2","pKaH1",6.38,20,"I=0.01","O5","Approximate","A4",,,"acridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7391","Nc1cccc(-c2cc(=O)c3c(ccc4ccccc43)o2)c1","InChI=1S/C19H13NO2/c20-14-6-3-5-13(10-14)18-11-16(21)19-15-7-2-1-4-12(15)8-9-17(19)22-18/h1-11H,20H2","pKaH1",3.23,25,"Extrapolation from results in aq. EtOH","O5","Uncertain","T25a",,,"5,6-Benzoflavone, 3'-amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7391","Nc1cccc(-c2cc(=O)c3c(ccc4ccccc43)o2)c1","InChI=1S/C19H13NO2/c20-14-6-3-5-13(10-14)18-11-16(21)19-15-7-2-1-4-12(15)8-9-17(19)22-18/h1-11H,20H2","pKaH2",-1.21,25,"pk2 in 20% EtOH","O6","Uncertain","T25a",,,"5,6-Benzoflavone, 3'-amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp7392","Nc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1","InChI=1S/C19H13NO2/c20-14-8-5-13(6-9-14)18-11-16(21)19-15-4-2-1-3-12(15)7-10-17(19)22-18/h1-11H,20H2","pKaH1",2.97,25,"Extrapolation from results in aq. EtOH","O5","Uncertain","T25a",,,"5,6-Benzoflavone, 4'-amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7392","Nc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1","InChI=1S/C19H13NO2/c20-14-8-5-13(6-9-14)18-11-16(21)19-15-4-2-1-3-12(15)7-10-17(19)22-18/h1-11H,20H2","pKaH2",-1.35,25,"in 20% EtOh","O6","Uncertain","T25a",,,"5,6-Benzoflavone, 4'-amino-","['manual_no_smiles']",1,,"perrin_supp",,"AH","25 (assumed)", +"perrin_supp7393","c1cc2ccc3ccc(c1)n23","InChI=1S/C10H7N/c1-2-8-4-6-10-7-5-9(3-1)11(8)10/h1-7H","pKaH1",-2.82,25,"In aqueous perchloric acid solutions","O6","Uncertain","T15",,,"Cycl[3.2.2]azine","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"perchloric acid" +"perrin_supp7394","c1ccc2nc3c(cc2c1)CC3","InChI=1S/C11H9N/c1-2-4-10-8(3-1)7-9-5-6-11(9)12-10/h1-4,7H,5-6H2","pKaH1",4.55,25,"Extrapolation from titration in glacial acetic acid",,"Uncertain","M5a",,,"cyclobuta[b]quinoline, 1,2-dihydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7395","c1ccc2nc3c(cc2c1)CCC3","InChI=1S/C12H11N/c1-2-6-11-9(4-1)8-10-5-3-7-12(10)13-11/h1-2,4,6,8H,3,5,7H2","pKaH1",5.45,25,"Extrapolation from titration in glacial acetic acid",,"Uncertain","M5a",,,"cyclopenta[b]quinoline, 1,2-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7396","CNCCCN1c2ccccc2CCc2ccccc21","InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3","pKaH1",10.2,24,,"Solubility","Uncertain","G29",,,"5H-Dibenz[b,f]azepine, 10,11-dihydro-5-(methylamino)propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+1", +"perrin_supp7397","CN(C)CCCN1c2ccccc2CCc2ccccc21","InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3","pKaH1",9.5,24,,"Solubility","Uncertain","G29",,,"5H-Dibenz[b,f]azepine, 5-(dimethylamino)propyl-10,11-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+1", +"perrin_supp7398","c1ccc2c(c1)cnc1ccccc12","InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H","pKaH1",4.47,22,"I=0.01, ""mixed"" constant","O5","Approximate","K18",,,"Phenanthridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7399","Nc1nc2ccccc2c2ccccc12","InChI=1S/C13H10N2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1-8H,(H2,14,15)","pKaH1",7.23,25,"I=0.01, ""mixed"" constant","O5","Approximate","K18",,,"phenanthridine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7400","Cc1cccc2nc(N)c3cccc(C)c3c12","InChI=1S/C15H14N2/c1-9-5-3-7-11-13(9)14-10(2)6-4-8-12(14)17-15(11)16/h3-8H,1-2H3,(H2,16,17)","pKaH1",7.91,25,"I=0.01, ""mixed"" constant","O5","Approximate","K18",,,"phenanthridine, 6-amino-1,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7401","Cc1cccc2nc(N)c3ccccc3c12","InChI=1S/C14H12N2/c1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14(15)16-12/h2-8H,1H3,(H2,15,16)","pKaH1",7.49,25,"I=0.01, ""mixed"" constant","O5","Approximate","K18",,,"phenanthridine, 6-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7402","Cc1cccc2c(N)nc3ccccc3c12","InChI=1S/C14H12N2/c1-9-5-4-7-11-13(9)10-6-2-3-8-12(10)16-14(11)15/h2-8H,1H3,(H2,15,16)","pKaH1",7.51,25,"I=0.01, ""mixed"" constant","O5","Approximate","K18",,,"phenanthridine, 6-amino-10-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7403","Cc1cccc2cnc3cccc(C)c3c12","InChI=1S/C15H13N/c1-10-5-3-7-12-9-16-13-8-4-6-11(2)15(13)14(10)12/h3-9H,1-2H3","pKaH1",4.96,22,"I=0.01, ""mixed"" constant","O5","Approximate","K18",,,"phenanthridine, 1,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7404","Cc1cccc2ncc3ccccc3c12","InChI=1S/C14H11N/c1-10-5-4-8-13-14(10)12-7-3-2-6-11(12)9-15-13/h2-9H,1H3","pKaH1",4.7,22,"I=0.01, ""mixed"" constant","O5","Approximate","K18",,,"phenanthridine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7405","Cc1ccc2c(c1)ncc1ccccc12","InChI=1S/C14H11N/c1-10-6-7-13-12-5-3-2-4-11(12)9-15-14(13)8-10/h2-9H,1H3","pKaH1",4.76,24,"I=0.01, ""mixed"" constant","O5","Approximate","K18",,,"phenanthridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7406","Cc1ccc2c(cnc3ccccc32)c1","InChI=1S/C14H11N/c1-10-6-7-12-11(8-10)9-15-14-5-3-2-4-13(12)14/h2-9H,1H3","pKaH1",4.93,24,"I=0.01, ""mixed"" constant","O5","Approximate","K18",,,"phenanthridine, 8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7407","Cc1cccc2cnc3ccccc3c12","InChI=1S/C14H11N/c1-10-5-4-6-11-9-15-13-8-3-2-7-12(13)14(10)11/h2-9H,1H3","pKaH1",4.6,22,"I=0.01, ""mixed"" constant","O5","Approximate","K18",,,"phenanthridine, 10-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7409","c1ccc2c(c1)CN1CCN2C1","InChI=1S/C10H12N2/c1-2-4-10-9(3-1)7-11-5-6-12(10)8-11/h1-4H,5-8H2","pKaH1",7.3,15,,,,"S33",,,"5H-1,4-Methanobenzo[e][1,4]diazepine, 2,3-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","15-20", +"perrin_supp7409","c1ccc2c(c1)CN1CCN2C1","InChI=1S/C10H12N2/c1-2-4-10-9(3-1)7-11-5-6-12(10)8-11/h1-4H,5-8H2","pKaH2","<1.5",15,,,,"S33",,,"5H-1,4-Methanobenzo[e][1,4]diazepine, 2,3-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","15-20", +"perrin_supp7410","c1ccc2c(c1)CN1CCCN2C1","InChI=1S/C11H14N2/c1-2-5-11-10(4-1)8-12-6-3-7-13(11)9-12/h1-2,4-5H,3,6-9H2","pKaH1",7.3,15,,,,"S33",,,"2H,6H-1,5-Methanobenzo[b][1,5]diazocine, 3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","15-20", +"perrin_supp7410","c1ccc2c(c1)CN1CCCN2C1","InChI=1S/C11H14N2/c1-2-5-11-10(4-1)8-12-6-3-7-13(11)9-12/h1-2,4-5H,3,6-9H2","pKaH2","<1.5",15,,,,"S33",,,"2H,6H-1,5-Methanobenzo[b][1,5]diazocine, 3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","15-20", +"perrin_supp7411","CC1N2CCCN1c1ccccc1C2","InChI=1S/C12H16N2/c1-10-13-7-4-8-14(10)12-6-3-2-5-11(12)9-13/h2-3,5-6,10H,4,7-9H2,1H3","pKaH1",7.5,15,,,,"S33",,,"2H,6H-1,5-Methanobenzo[b][1,5]diazocine, 3,4-dihydro-11-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","15-20", +"perrin_supp7411","CC1N2CCCN1c1ccccc1C2","InChI=1S/C12H16N2/c1-10-13-7-4-8-14(10)12-6-3-2-5-11(12)9-13/h2-3,5-6,10H,4,7-9H2,1H3","pKaH2","<1.5",15,,,,"S33",,,"2H,6H-1,5-Methanobenzo[b][1,5]diazocine, 3,4-dihydro-11-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","15-20", +"perrin_supp7412","CN1CCN2CC1Cc1ccccc12","InChI=1S/C12H16N2/c1-13-6-7-14-9-11(13)8-10-4-2-3-5-12(10)14/h2-5,11H,6-9H2,1H3","pKaH1",8.1,15,,,,"S33",,,"2H-1,5-Methanobenzo[e][1,4]diazocine, 3,4,5,6-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","15-20", +"perrin_supp7412","CN1CCN2CC1Cc1ccccc12","InChI=1S/C12H16N2/c1-13-6-7-14-9-11(13)8-10-4-2-3-5-12(10)14/h2-5,11H,6-9H2,1H3","pKaH2",2,15,,,,"S33",,,"2H-1,5-Methanobenzo[e][1,4]diazocine, 3,4,5,6-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","15-20", +"perrin_supp7413","C1=Nc2cccc3cccc(c23)N1","InChI=1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7H,(H,12,13)","pKaH1",5.91,25,"In 10% aq. ethanol, C=0.01M","E","Uncertain","P45",,,"Perimidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","25+1","aq. ethanol" +"perrin_supp7414","CCN1C=Nc2cccc3cccc1c23","InChI=1S/C13H12N2/c1-2-15-9-14-11-7-3-5-10-6-4-8-12(15)13(10)11/h3-9H,2H2,1H3","pKaH1",5.93,25,"In 10% aq. ethanol, C=0.01M","E","Uncertain","P45",,,"perimidine, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25+1","aq. ethanol" +"perrin_supp7415","CC(C)N1C=Nc2cccc3cccc1c23","InChI=1S/C14H14N2/c1-10(2)16-9-15-12-7-3-5-11-6-4-8-13(16)14(11)12/h3-10H,1-2H3","pKaH1",5.99,25,"In 10% aq. ethanol, C=0.01M","E","Uncertain","P45",,,"perimidine, 1-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25+1","aq. ethanol" +"perrin_supp7416","COCN1C=Nc2cccc3cccc1c23","InChI=1S/C13H12N2O/c1-16-9-15-8-14-11-6-2-4-10-5-3-7-12(15)13(10)11/h2-8H,9H2,1H3","pKaH1",4.96,25,"In 10% aq. ethanol, C=0.01M","E","Uncertain","P45",,,"perimidine, 1-methoxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25+1","aq. ethanol" +"perrin_supp7417","CN1C=Nc2cccc3cccc1c23","InChI=1S/C12H10N2/c1-14-8-13-10-6-2-4-9-5-3-7-11(14)12(9)10/h2-8H,1H3","pKaH1",5.86,25,"In 10% aq. ethanol, C=0.01M","E","Uncertain","P45",,,"perimidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","25+1","aq. ethanol" +"perrin_supp7418","CCCN1C=Nc2cccc3cccc1c23","InChI=1S/C14H14N2/c1-2-9-16-10-15-12-7-3-5-11-6-4-8-13(16)14(11)12/h3-8,10H,2,9H2,1H3","pKaH1",5.87,25,"In 10% aq. ethanol, C=0.01M","E","Uncertain","P45",,,"perimidine, 1-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25+1","aq. ethanol" +"perrin_supp7419","c1cnc2c(c1)ccc1cccnc12","InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H","pKaH1",4.96,25,"C=2x10-5M, in acetate buffers, extrapolated using limiting Debye-Huckel law. Extended equation increases pK values by about 0.1","O5","Uncertain","L2",," Other measurement: R12","1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7419","c1cnc2c(c1)ccc1cccnc12","InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H","pKaH1",4.89,33,"C=2x10-5M, in acetate buffers, extrapolated using limiting Debye-Huckel law. Extended equation increases pK values by about 0.1","O5","Uncertain","L2",," Other measurement: R12","1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7419","c1cnc2c(c1)ccc1cccnc12","InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H","pKaH1",4.77,45,"C=2x10-5M, in acetate buffers, extrapolated using limiting Debye-Huckel law. Extended equation increases pK values by about 0.1","O5","Uncertain","L2",," Other measurement: R12","1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7419","c1cnc2c(c1)ccc1cccnc12","InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H","pKaH1",4.98,25,"I=0.1(KCl), concentration constant","E3bg","Approximate","I6",," Other measurement: R12","1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7420","Brc1cc2cccnc2c2ncccc12","InChI=1S/C12H7BrN2/c13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12/h1-7H","pKaH1",4.2,25,"I=0.1(KCl), concentration constant","O5","Approximate","B12",,,"1,10-Phenanthroline, 5-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7421","Clc1cc2cccnc2c2ncccc12","InChI=1S/C12H7ClN2/c13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12/h1-7H","pKaH1",4.18,25,"I=0.1(KCl), concentration constant","O5","Approximate","B12",,,"1,10-Phenanthroline, 5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7422","Cc1ccc2ccc3ccc(C)nc3c2n1","InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3","pKaH1",5.85,25,"I=0.1(KCl), C=0.002M, concentration constant","E3bg","Approximate","I7",,,"1,10-Phenanthroline, 2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7423","Cc1ccc2ccc3cccnc3c2n1","InChI=1S/C13H10N2/c1-9-4-5-11-7-6-10-3-2-8-14-12(10)13(11)15-9/h2-8H,1H3","pKaH1",5.45,25,"I=0.1 (KCl), concentration constant","E3bg","Approximate","I7",,,"1,10-Phenanthroline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7423","Cc1ccc2ccc3cccnc3c2n1","InChI=1S/C13H10N2/c1-9-4-5-11-7-6-10-3-2-8-14-12(10)13(11)15-9/h2-8H,1H3","pKaH1",5.39,25,"I=0.1 (KCl), C=4x10M, concentration constant","O5","Approximate","I7",,,"1,10-Phenanthroline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7424","Cc1cc2cccnc2c2ncccc12","InChI=1S/C13H10N2/c1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13/h2-8H,1H3","pKaH1",5.28,25,"I=0.1 (KCl), concentration constant","O5","Approximate","M2",,,"1,10-Phenanthroline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7425","O=[N+]([O-])c1cc2cccnc2c2ncccc12","InChI=1S/C12H7N3O2/c16-15(17)10-7-8-3-1-5-13-11(8)12-9(10)4-2-6-14-12/h1-7H","pKaH1",3.33,25,"I=0.1(KCl), concentration constant","O5","Approximate","B12",,,"1,10-Phenanthroline, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7426","c1ccc2nc3ccccc3nc2c1","InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H","pKaH2",-4.9,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","I9",,,"Phenazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","20+1","H2SO4" +"perrin_supp7427","[O-][n+]1c2ccccc2[n+]([O-])c2ccccc21","InChI=1S/C12H8N2O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H","pKaH2",-5.12,"not_stated","Ho scale, aq. H2SO4 solutions","O6","Uncertain","J10",,,"phenazine, 5,10-dioxide-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7428","NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1","InChI=1S/C21H24ClN3OS/c22-16-6-7-20-18(14-16)25(17-4-1-2-5-19(17)27-20)11-3-10-24-12-8-15(9-13-24)21(23)26/h1-2,4-7,14-15H,3,8-13H2,(H2,23,26)","pKb",5.4,"not_stated",,"E3dg","Uncertain","C10",,,"phenothiazine, 10-[N-(4-carbamoyl)piperidinyl]propyl-2-chloro-","['manual_no_smiles']",1,,"perrin_supp",,"B",, +"perrin_supp7429","CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21","InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3","pKaH1",9.3,24,,"Solubility","Uncertain","G29",,,"phenothiazine, 2-chloro-10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+1", +"perrin_supp7429","CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21","InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3","pKaH1",9.3,,,"Solubility",,"S11",,,"phenothiazine, 2-chloro-10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7429","CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21","InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3","pKb",4.78,"not_stated",,"E3dg","Uncertain","C10",,,"phenothiazine, 2-chloro-10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp7430","OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1","InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2","pKaH1",7.8,24,,"Solubility","Uncertain","G29",,,"phenothiazine, 2-chloro-10-[N-(2-hydroxy)ethyl]piperazinylpropyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH","24+1", +"perrin_supp7431","CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1","InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3","pKaH1",8.1,24,,"Solubility","Uncertain","G29",,,"phenothiazine, 2-chloro-10-(N-methyl)piperazinylpropyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH","24+1", +"perrin_supp7431","CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1","InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3","pKb1",6.46,"not_stated",,"E3dg","Uncertain","C10",,,"phenothiazine, 2-chloro-10-(N-methyl)piperazinylpropyl-","['manual_no_smiles']",1,,"perrin_supp",,"B",, +"perrin_supp7431","CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1","InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3","pKb2",10.4,"not_stated",,"E3dg","Uncertain","C10",,,"phenothiazine, 2-chloro-10-(N-methyl)piperazinylpropyl-","['manual_no_smiles']",1,,"perrin_supp",,"B",, +"perrin_supp7433","CCN(CC)CCN1c2ccccc2Sc2ccccc21","InChI=1S/C18H22N2S/c1-3-19(4-2)13-14-20-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)20/h5-12H,3-4,13-14H2,1-2H3","pKb",7,,,"E",,"E25",,,"phenothiazine, 10-(2-diethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp7434","COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2","InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3","pKb",4.85,"not_stated",,"E3dg","Uncertain","C10",,,"phenothiazine, 10-(2-dimethylaminomethyl)propyl-2-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"B",, +"perrin_supp7435","CC(CN1c2ccccc2Sc2ccccc21)N(C)C","InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3","pKaH1",9.1,24,,"Solubility","Uncertain","G29",,,"phenothiazine, 10-(2-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+1", +"perrin_supp7435","CC(CN1c2ccccc2Sc2ccccc21)N(C)C","InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3","pKb",4.9,"not_stated",,"E3dg","Uncertain","C10",,,"phenothiazine, 10-(2-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"B",, +"perrin_supp7436","CN(C)CCCN1c2ccccc2Sc2ccccc21","InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3","pKaH1",9.4,24,,"Solubility","Uncertain","G29",,,"phenothiazine, 10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+1", +"perrin_supp7436","CN(C)CCCN1c2ccccc2Sc2ccccc21","InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3","pKaH1",9.4,,,"Solubility",,"S11",,,"phenothiazine, 10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7437","CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21","InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3","pKaH1",9.2,24,,"Solubility","Uncertain","G29",,,"phenothiazine, 10-(3-dimethylaminopropyl)-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+1", +"perrin_supp7437","CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21","InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3","pKb",4.59,"not_stated",,"E3dg","Uncertain","C10",,,"phenothiazine, 10-(3-dimethylaminopropyl)-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp7439","CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2","InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3","pKaH1",9.5,24,,"Solubility","Uncertain","G29",,,"phenothiazine, 10-[2-(N-methyl)piperidinyl]ethyl-2-methylthio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","24+1", +"perrin_supp7439","CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2","InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3","pKb",4.84,"not_stated",,"E3dg","Uncertain","C10",,,"phenothiazine, 10-[2-(N-methyl)piperidinyl]ethyl-2-methylthio-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"B",, +"perrin_supp7440","CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1","InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3","pKaH1",9.7,24,,"Solubility","Uncertain","G29",,,"phenothiazine, 10-[3-(N-methyl)piperidinyl]methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","24+1", +"perrin_supp7441","c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1","InChI=1S/C18H20N2S/c1-3-9-17-15(7-1)20(14-13-19-11-5-6-12-19)16-8-2-4-10-18(16)21-17/h1-4,7-10H,5-6,11-14H2","pKb",5.09,"not_stated",,"E3dg","Uncertain","C10",,,"phenothiazine, 10-(N-pyrrolidinyl)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",, +"perrin_supp7443","c1ccc2c(c1)Nc1ncncc1S2","InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)13-10-9(14-8)5-11-6-12-10/h1-6H,(H,11,12,13)","pKaH1",3.76,"not_stated","Insufficient details","O5","Uncertain","R24",,,"10H-Pyrimido[5,4-b][1,4]benzothiazine","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7444","Nc1ncc2c(n1)Nc1ccccc1S2","InChI=1S/C10H8N4S/c11-10-12-5-8-9(14-10)13-6-3-1-2-4-7(6)15-8/h1-5H,(H3,11,12,13,14)","pKaH1",5.71,20,"Insufficient details","O5","Approximate","R25",,,"10H-Pyrimido[5,4-b][1,4]benzothiazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7444","Nc1ncc2c(n1)Nc1ccccc1S2","InChI=1S/C10H8N4S/c11-10-12-5-8-9(14-10)13-6-3-1-2-4-7(6)15-8/h1-5H,(H3,11,12,13,14)","pKaH1",5.61,"not_stated","Insufficient details","O5","Uncertain","R24",,,"10H-Pyrimido[5,4-b][1,4]benzothiazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7445","Clc1ccc2c(c1)Nc1ncncc1S2","InChI=1S/C10H6ClN3S/c11-6-1-2-8-7(3-6)14-10-9(15-8)4-12-5-13-10/h1-5H,(H,12,13,14)","pKaH1",3.43,"not_stated","Insufficient details","O5","Uncertain","R24",,,"10H-Pyrimido[5,4-b][1,4]benzothiazine, 8-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7446","Nc1nc(N)c2c(n1)Nc1ccccc1S2","InChI=1S/C10H9N5S/c11-8-7-9(15-10(12)14-8)13-5-3-1-2-4-6(5)16-7/h1-4H,(H5,11,12,13,14,15)","pKaH1",4.99,20,,"O5","Approximate","R25",,,"10H-Pyrimido[5,4-b][1,4]benzothiazine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7447","COc1ncc2c(n1)Nc1ccccc1S2","InChI=1S/C11H9N3OS/c1-15-11-12-6-9-10(14-11)13-7-4-2-3-5-8(7)16-9/h2-6H,1H3,(H,12,13,14)","pKaH1",3.45,"not_stated","Insufficient details","O5","Uncertain","R24",,,"10H-Pyrimido[5,4-b][1,4]benzothiazine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7449","CN1C(=O)C2NC3OC(CO)C(O)C(O)C3N=C2NC1N","InChI=1S/C11H19N5O5/c1-16-10(20)5-8(15-11(16)12)13-4-7(19)6(18)3(2-17)21-9(4)14-5/h3-7,9,11,14,17-19H,2,12H2,1H3,(H,13,15)","pKaH1",3.2,20,,"O","Uncertain","P27",,,"7H-Pyrano[2,3-g]pteridine, 2-amino-octahydro-8,9-dihydroxy-7-hydroxymethyl-3-methyl-4-oxo-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7450","CCOC(=O)c1ncnc2c1NC1OCCOC1N2","InChI=1S/C11H14N4O4/c1-2-17-11(16)7-6-8(13-5-12-7)15-10-9(14-6)18-3-4-19-10/h5,9-10,14H,2-4H2,1H3,(H,12,13,15)","pKaH1",3.7,20,"Insufficient details","O","Uncertain","C20a",,,"1,4-Dioxino[2,3-g]pteridine, 4-ethoxycarbonyl-5,5a,7,8,9a,10-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7451","CCOC(=O)c1ncnc2c1NC1SCCSC1N2","InChI=1S/C11H14N4O2S2/c1-2-17-11(16)7-6-8(13-5-12-7)15-10-9(14-6)18-3-4-19-10/h5,9-10,14H,2-4H2,1H3,(H,12,13,15)","pKaH1",3.92,20,"Insufficient details","O","Uncertain","C20a",,,"1,4-Dithiino[2,3-g]pteridine, 4-ethoxycarbonyl-5,5a,7,8,9a,10-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7452","CCOC(=O)c1ncnc2c1NC1NCCNC1N2","InChI=1S/C11H16N6O2/c1-2-19-11(18)7-6-8(15-5-14-7)17-10-9(16-6)12-3-4-13-10/h5,9-10,12-13,16H,2-4H2,1H3,(H,14,15,17)","pKaH1",6.52,20,"Insufficient details","O","Uncertain","C20a",,,"pyrazino[2,3-g]pteridine, 4-ethoxycarbonyl-5,5a,6,7,8,9,9a,10-octahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7453","c1ccc2c(c1)ccc1ncc3ccccc3c12","InChI=1S/C17H11N/c1-3-7-14-12(5-1)9-10-16-17(14)15-8-4-2-6-13(15)11-18-16/h1-11H","pKaH1",4.48,22,"I=0.01, ""mixed"" constant","O5","Approximate","K18",,,"Benzo[a]phenanthridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7454","Nc1nc2ccc3ccccc3c2c2ccccc12","InChI=1S/C17H12N2/c18-17-14-8-4-3-7-13(14)16-12-6-2-1-5-11(12)9-10-15(16)19-17/h1-10H,(H2,18,19)","pKaH1",6.67,25,"I=0.01, ""mixed"" constant","O5","Approximate","K18",,,"benzo[a]phenanthridine, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7455","c1ccc2c(c1)ccc1cnc3ccccc3c12","InChI=1S/C17H11N/c1-2-6-14-12(5-1)9-10-13-11-18-16-8-4-3-7-15(16)17(13)14/h1-11H","pKaH1",4.44,22,"I=0.01, ""mixed"" constant","O5","Approximate","K18",,,"Benzo[k]phenanthridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7456","Nc1nc2ccccc2c2c1ccc1ccccc12","InChI=1S/C17H12N2/c18-17-14-10-9-11-5-1-2-6-12(11)16(14)13-7-3-4-8-15(13)19-17/h1-10H,(H2,18,19)","pKaH1",6.64,25,"I=0.01, ""mixed"" constant","O5","Approximate","K18",,,"benzo[k]phenanthridine, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7458","C1=Nc2ccc3c4c(ccc(c24)N1)CC3","InChI=1S/C13H10N2/c1-2-9-4-6-11-13-10(14-7-15-11)5-3-8(1)12(9)13/h3-7H,1-2H2,(H,14,15)","pKaH1",6.12,25,"In 10% aq. ethanol, C=0.01M","E","Uncertain","P45",,,"Aceperimidine","['pubchem_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","25+1","aq. ethanol" +"perrin_supp7459","CCN1C=Nc2ccc3c4c(ccc1c24)CC3","InChI=1S/C15H14N2/c1-2-17-9-16-12-7-5-10-3-4-11-6-8-13(17)15(12)14(10)11/h5-9H,2-4H2,1H3","pKaH1",6.14,25,"In 10% aq. ethanol, C=0.01M","E","Uncertain","P45",,,"aceperimidine, 1-ethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH","25+1","aq. ethanol" +"perrin_supp7460","CN1C=Nc2ccc3c4c(ccc1c24)CC3","InChI=1S/C14H12N2/c1-16-8-15-11-6-4-9-2-3-10-5-7-12(16)14(11)13(9)10/h4-8H,2-3H2,1H3","pKaH1",6.16,25,"In 10% aq. ethanol, C=0.01M","E","Uncertain","P45",,,"aceperimidine, 1-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH","25+1","aq. ethanol" +"perrin_supp7463","CN1C2CC=C(C(=O)O)C1CC2","InChI=1S/C9H13NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h4,6,8H,2-3,5H2,1H3,(H,11,12)","pKa1",9.8,,"Change of optical rotation with pH",,,"A57",,,"Anhydroecgonine","['cirpy_name1', 'pubchem_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7463","CN1C2CC=C(C(=O)O)C1CC2","InChI=1S/C9H13NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h4,6,8H,2-3,5H2,1H3,(H,11,12)","pKb",10.2,,"Change of optical rotation with pH",,,"A57",,,"Anhydroecgonine","['cirpy_name1', 'pubchem_name1']",2,,"perrin_supp",,"B",, +"perrin_supp7464","Cn1c(=O)c2c(ncn2C)n(C)c1=O","InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3","pKaH1",-0.1,40.1,"Rate of hydrolysis of methyl acetate","CAT","Uncertain","W23",,,"Caffeine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7465","C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12","InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1","pKb1",5.85,,,,,"D18",,,"Cinchonine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin_supp",,"B",, +"perrin_supp7465","C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12","InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1","pKb2",9.96,,,,,"D18",,,"Cinchonine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin_supp",,"B",, +"perrin_supp7468","CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12","InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1","pKaH1",6.91,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine","E3bg","Uncertain","M8",,,"Dihydroergocornine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7469","CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12","InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1","pKaH1",6.89,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine","E3bg","Uncertain","M8",,,"Dihydroergocriptine","['pubchem_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7470","CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O","InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1","pKaH1",6.89,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine","E3bg","Uncertain","M8",,,"Dihydroergocristine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7471","CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21","InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1","pKaH1",6.9,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine","E3bg","Uncertain","M8",,,"Dihydroergotamine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7472","CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2","InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1","pKa1",11,,"Change of optical rotation with pH",,,"A57",,,"Ecgonine","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7472","CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2","InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1","pKb",11.2,,"Change of optical rotation with pH",,,"A57",,,"Ecgonine","['manual_inconsistent']",1,,"perrin_supp",,"B",, +"perrin_supp7473","CC[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O","InChI=1S/C34H37N5O5/c1-3-33(36-30(40)22-16-24-23-11-7-12-25-29(23)21(18-35-25)17-26(24)37(2)19-22)32(42)39-27(15-20-9-5-4-6-10-20)31(41)38-14-8-13-28(38)34(39,43)44-33/h4-7,9-12,16,18,22,26-28,35,43H,3,8,13-15,17,19H2,1-2H3,(H,36,40)/t22-,26-,27+,28+,33-,34+/m1/s1","pKaH1",6.45,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine","E3bg","Uncertain","M8",,,"Ergostine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7474","CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21","InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1","pKaH1",6.4,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine","E3bg","Uncertain","M8",,,"Ergotamine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7475","CN1C[C@@H](C(=O)N[C@]2(C)OC3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21","InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25+,26-,27-,32+,33?/m0/s1","pKaH1",6.87,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine","E3bg","Uncertain","M8",,,"Ergotaminine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7476","COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314","InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1","pKaH1",8.53,"not_stated",,"E3bg(?)","Uncertain","R3",,,"14-cis-Hydroxydihydrocodeinone","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7481","Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C","InChI=1S/C9H12N4O2/c1-5-10-7-6(11(5)2)8(14)13(4)9(15)12(7)3/h1-4H3","pKb",11.4,,,"E",,"E25",,,"Methylcaffeine","['manual_inconsistent']",1,,"perrin_supp",,"B",, +"perrin_supp7482","CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1","InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1","pKaH1",6.65,24,"C=5x10-4M","E3bg","Approximate","M8",,,"Methylergonovine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7483","CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1","InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1","pKaH1",6.62,24,"C=5x10-4M","E3bg","Approximate","M8",,,"Methysergide","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7484","CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5","InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1","pKaH1",8.31,,,"O",,"S12",,,"Morphine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7484","CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5","InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1","pKa1",9.51,,,"O",,"S12",,,"Morphine","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7485","COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341","InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/t10-,11+,12-,16-,17-/m0/s1","pKaH1",9.1,"not_stated",,"E3bg(?)","Uncertain","R3",,,"Norcodeine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7486","Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341","InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1","pKaH1",9.76,"not_stated",,"E3bg(?)","Uncertain","R3",,,"Normorphine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7487","CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C","InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1","pKaH1",7,25,"I=0","E",,"L37",,,"Pilocarpine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7488","C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12","InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1","pKb1",5.46,,,,,"D18",,,"Quinidine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin_supp",,"B",, +"perrin_supp7488","C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12","InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1","pKb2",10,,,,,"D18",,,"Quinidine","['chemaxon_name1', 'cirpy_name1']",2,,"perrin_supp",,"B",, +"perrin_supp7489","Cn1cnc2c1c(=O)[nH]c(=O)n2C","InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)","pKaH1",-0.16,40.1,"Rate of hydrolysis of methylacetate","SOL","Uncertain","W23",,,"Theobromine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7489","Cn1cnc2c1c(=O)[nH]c(=O)n2C","InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)","pKa1",9.96,25,"Rate of hydrolysis of methylacetate","CAT","Uncertain","W23",,,"Theobromine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7490","Cn1c(=O)c2[nH]cnc2n(C)c1=O","InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)","pKaH1",-0.24,40.1,"Rate of hydrolysis of methyl acetate","CAT","Uncertain","W23",,,"Theophylline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7490","Cn1c(=O)c2[nH]cnc2n(C)c1=O","InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)","pKa1",8.79,40.1,"Rate of hydrolysis of methyl acetate","CAT","Uncertain","W23",,,"Theophylline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7490","Cn1c(=O)c2[nH]cnc2n(C)c1=O","InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)","pKb",11.5,,"Rate of hydrolysis of methyl acetate","E",,"E25",,,"Theophylline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"B",, +"perrin_supp7491","NC(=O)CNCCS(=O)(=O)O","InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)","pKa1",7.32,0,"C=0.1M, ""mixed"" constant","E3bg","Approximate","G21",,,"N-(2-Acetamido)-2-aminoethanesulphonic acid","['pubchem_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7491","NC(=O)CNCCS(=O)(=O)O","InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)","pKa1",6.88,20,"C=0.1M, ""mixed"" constant","E3bg","Approximate","G21",,,"N-(2-Acetamido)-2-aminoethanesulphonic acid","['pubchem_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7491","NC(=O)CNCCS(=O)(=O)O","InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)","pKa1",6.56,37,"C=0.1M, ""mixed"" constant","E3bg","Approximate","G21",,,"N-(2-Acetamido)-2-aminoethanesulphonic acid","['pubchem_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7492","NC(=O)CN(CC(=O)O)CC(=O)O","InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)","pKaH2","<2",,"C=0.1M, ""mixed"" constant","E3bg","Uncertain","G21",,,"N-(2-Acetamido)iminodiacetic acid","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7492","NC(=O)CN(CC(=O)O)CC(=O)O","InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)","pKaH1","2~3",,"C=0.1M, ""mixed"" constant","E3bg","Uncertain","G21",,,"N-(2-Acetamido)iminodiacetic acid","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7492","NC(=O)CN(CC(=O)O)CC(=O)O","InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)","pKa1",6.85,0,"C=0.1M, ""mixed"" constant","E3bg","Approximate","G21",,,"N-(2-Acetamido)iminodiacetic acid","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7492","NC(=O)CN(CC(=O)O)CC(=O)O","InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)","pKa1",6.62,20,"C=0.1M, ""mixed"" constant","E3bg","Approximate","G21",,,"N-(2-Acetamido)iminodiacetic acid","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7492","NC(=O)CN(CC(=O)O)CC(=O)O","InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)","pKa1",6.45,37,"C=0.1M, ""mixed"" constant","E3bg","Approximate","G21",,,"N-(2-Acetamido)iminodiacetic acid","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.916,25,"corrected from I=0.1 (KCl); f+=0.772","E3bg","Approximate","H25",,,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.614,37,"corrected from I=0.1 (KCl); f+=0.772","E3bg","Approximate","H25",,,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.326,50,"corrected from I=0.1 (KCl); f+=0.772","E3bg","Approximate","H25",,,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.57,30,"DL-isomer, I=0.15(KCl), C=0.005M, ""mixed"" constant","E3bg","Approximate","F18",,,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.43,30,"(m) Low I","O, E3bg","Approximate","F18",,,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH","30 (assumed)", +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",10.57,30,"(m) Low I","O, E3bg","Approximate","F18",,,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A","30 (assumed)", +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.39,10,"(m) Low I","O, E3bg","Approximate","F18",,,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",10.3,10,"(m) Low I","O, E3bg","Approximate","F18",,,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.37,20,"(m) Low I","O, E3bg","Approximate","F18",,,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",10.04,20,"(m) Low I","O, E3bg","Approximate","F18",,,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.36,30,"(m) Low I","O, E3bg","Approximate","F18",,,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.78,30,"(m) Low I","O, E3bg","Approximate","F18",,,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.36,40,"(m) Low I","O, E3bg","Approximate","F18",,,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.48,40,"(m) Low I","O, E3bg","Approximate","F18",,,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.47,15,"I=0.2(KCl), C=0.005M, concentration constants","E3bg","Approximate","S30",,,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",10.01,15,"I=0.2(KCl), C=0.005M, concentration constants","E3bg","Approximate","S30",,,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.4,25,"I=0.2(KCl), C=0.005M, concentration constants","E3bg","Approximate","S30",,,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.77,25,"I=0.2(KCl), C=0.005M, concentration constants","E3bg","Approximate","S30",,,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.44,40,"I=0.2(KCl), C=0.005M, concentration constants","E3bg","Approximate","S30",,,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.41,40,"I=0.2(KCl), C=0.005M, concentration constants","E3bg","Approximate","S30",,,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.9,21,"C=0.01M","E3bg","Approximate","P17",,,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.4,10,"C=0.01M","E3bg","Approximate","A37","Thermodynamic quantities are derived from the results",,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",10.29,10,"C=0.01M","E3bg","Approximate","A37","Thermodynamic quantities are derived from the results",,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.37,25,"C=0.01M","E3bg","Approximate","A37","Thermodynamic quantities are derived from the results",,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.89,25,"C=0.01M","E3bg","Approximate","A37","Thermodynamic quantities are derived from the results",,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKaH1",2.35,40,"C=0.01M","E3bg","Approximate","A37","Thermodynamic quantities are derived from the results",,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7493","C[C@H](N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","pKa1",9.51,40,"C=0.01M","E3bg","Approximate","A37","Thermodynamic quantities are derived from the results",,"Alanine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7494","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKaH1",3.22,8.7,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E19",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7494","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKa1",8.57,8.7,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E19",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7494","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKaH1",3.3,25,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E19",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7494","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKa1",8.14,25,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E19",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7494","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKaH1",3.28,36.8,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E19",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7494","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKa1",7.93,36.8,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants","E3bg","Approximate","E19",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7494","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKaH1",3.05,9.7,"DL - configuration","E3bg","Approximate","E19",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7494","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKa1",8.7,9.7,"DL - configuration","E3bg","Approximate","E19",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7494","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKaH1",3.12,25,"DL - configuration","E3bg","Approximate","E19",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7494","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKa1",8.3,25,"DL - configuration","E3bg","Approximate","E19",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7494","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKaH1",3.14,36.8,"DL - configuration","E3bg","Approximate","E19",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7494","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKa1",8.03,36.8,"DL - configuration","E3bg","Approximate","E19",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7494","C[C@H](N)C(=O)N[C@@H](C)C(=O)O","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1","pKa1",8.01,30,"I=0.15 (KCl), C=0.005M. ""mixed"" constant, LL-configuration","E3bg","Approximate","F18",,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7495","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",3.31,25,"I=0.12(NaCl), ""mixed"" constants","E","Approximate","S4",,,"L-Alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7495","C[C@H](NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1","pKa1",8.28,25,"I=0.12(NaCl), ""mixed"" constants","E","Approximate","S4",,,"L-Alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7497","COC[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1","pKa1",8.97,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant","E3bg","Approximate","F18",,,"alanine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7498","N[C@@H](Cc1cc[nH]n1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)3-4-1-2-8-9-4/h1-2,5H,3,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKaH2",1.9,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants","E3bg","Uncertain","S15",,,"alanine, 3-pyrazolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7498","N[C@@H](Cc1cc[nH]n1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)3-4-1-2-8-9-4/h1-2,5H,3,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKaH1",2.1,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants","E3bg","Uncertain","S15",,,"alanine, 3-pyrazolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7498","N[C@@H](Cc1cc[nH]n1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)3-4-1-2-8-9-4/h1-2,5H,3,7H2,(H,8,9)(H,10,11)/t5-/m0/s1","pKa1",8.95,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants","E3bg","Approximate","S15",,,"alanine, 3-pyrazolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","25 (assumed)", +"perrin_supp7499","N[C@@H](Cc1c[nH]nn1)C(=O)O","InChI=1S/C5H8N4O2/c6-4(5(10)11)1-3-2-7-9-8-3/h2,4H,1,6H2,(H,10,11)(H,7,8,9)/t4-/m0/s1","pKaH2",1.7,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants","E3bg","Uncertain","S15",,,"alanine, 3-triazolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7499","N[C@@H](Cc1c[nH]nn1)C(=O)O","InChI=1S/C5H8N4O2/c6-4(5(10)11)1-3-2-7-9-8-3/h2,4H,1,6H2,(H,10,11)(H,7,8,9)/t4-/m0/s1","pKaH1",1.95,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants","E3bg","Uncertain","S15",,,"alanine, 3-triazolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7499","N[C@@H](Cc1c[nH]nn1)C(=O)O","InChI=1S/C5H8N4O2/c6-4(5(10)11)1-3-2-7-9-8-3/h2,4H,1,6H2,(H,10,11)(H,7,8,9)/t4-/m0/s1","pKa1",8.55,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants","E3bg","Approximate","S15",,,"alanine, 3-triazolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","25 (assumed)", +"perrin_supp7501","COC(=O)[C@H](C)N","InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1","pKaH1",7.743,25,"Corrected from I=0.1 (KCl) ; f+=0.772","E3bg","Approximate","H25","Thermodynamic quantities are derived from the results",,"Alanine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7501","COC(=O)[C@H](C)N","InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1","pKaH1",7.421,37,"Corrected from I=0.1 (KCl) ; f+=0.772","E3bg","Approximate","H25","Thermodynamic quantities are derived from the results",,"Alanine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7501","COC(=O)[C@H](C)N","InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1","pKaH1",7.091,50,"Corrected from I=0.1 (KCl) ; f+=0.772","E3bg","Approximate","H25","Thermodynamic quantities are derived from the results",,"Alanine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7501","COC(=O)[C@H](C)N","InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1","pKaH1",7.86,25,"C=0.007M, I=0.05(KNO3)","E3bg","Approximate","L7b",,,"Alanine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7501","COC(=O)[C@H](C)N","InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1","pKaH1",7.96,20,"C=0.007M, I=0.05(KNO3)","E",,"B55",,,"Alanine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7503","C[C@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1","pKaH1",2.18,20,"I=0.1(KCl), C=0.001M, “mixed” constants","E3bg","Approximate","K38",,,"Allothreonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7503","C[C@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1","pKa1",9.13,20,"I=0.1(KCl), C=0.001M, “mixed” constants","E3bg","Approximate","K38",,,"Allothreonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7504","C[C@H](O)[C@](C)(N)C(=O)O","InChI=1S/C5H11NO3/c1-3(7)5(2,6)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)/t3-,5-/m0/s1","pKaH1",2.26,20,"I=0.1(KCl), C=0.001M, “mixed” constants","E3bg","Approximate","K38",,,"allothreonine, 2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7504","C[C@H](O)[C@](C)(N)C(=O)O","InChI=1S/C5H11NO3/c1-3(7)5(2,6)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)/t3-,5-/m0/s1","pKa1",9.6,20,"I=0.1(KCl), C=0.001M, “mixed” constants","E3bg","Approximate","K38",,,"allothreonine, 2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7505","NC(CCCC(=O)O)C(=O)O","InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)","pKa2",9.73,20,"I=0.1(KNO3), ""mixed"" constant","E3bg","Approximate","H31",,,"2-Aminoadipic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7506","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.1,22,"C=0.002-0.005M; I=0.1(KCl)","E3bg","Uncertain","U2",,,"2-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7506","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.89,22,"C=0.002-0.005M; I=0.1(KCl)","E3bg","Uncertain","U2",,,"2-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7506","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",5.125,20,"Insufficient details","E3bg","Uncertain","S6",,,"2-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7506","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",5.025,30,"Insufficient details","E3bg","Uncertain","S6",,,"2-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7506","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",5.03,40,"Insufficient details","E3bg","Uncertain","S6",,,"2-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7506","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",5.1,50,"Insufficient details","E3bg","Uncertain","S6",,,"2-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7506","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",5.2,60,"Insufficient details","E3bg","Uncertain","S6",,,"2-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7506","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.09,25,"Entropy titration technique",,"Approximate","C19",,,"2-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7506","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.97,25,"C=0.002-0.04M","E3bg","Approximate","C19",,,"2-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7506","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.17,25,"I=0.1, C=3x10-4M, ""mixed"" constants","O5","Approximate","L11",,,"2-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7506","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.85,25,"I=0.1, C=3x10-4M, ""mixed"" constants","O5","Approximate","L11",,,"2-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7507","Nc1cc(Br)ccc1C(=O)O","InChI=1S/C7H6BrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)","pKaH1",1.24,25,"I=0.1, C=3x10-4M, ""mixed"" constants","O5, O6","Approximate","L11",,,"2-Aminobenzoic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7507","Nc1cc(Br)ccc1C(=O)O","InChI=1S/C7H6BrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)","pKa1",4.37,25,"I=0.1, C=3x10-4M, ""mixed"" constants","O5, O6","Approximate","L11",,,"2-Aminobenzoic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7508","Nc1ccc(Br)cc1C(=O)O","InChI=1S/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)","pKaH1",1.6,25,"I=0.1, C=6x10-4M ""mixed"" constants","O5","Approximate","L11",,,"2-Aminobenzoic acid, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7508","Nc1ccc(Br)cc1C(=O)O","InChI=1S/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)","pKa1",4.41,25,"I=0.1, C=6x10-4M ""mixed"" constants","O5","Approximate","L11",,,"2-Aminobenzoic acid, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7509","Nc1cc(Cl)ccc1C(=O)O","InChI=1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)","pKaH1",1.21,25,"I=0.1, C=3x10-4M ""mixed"" constants","O6","Uncertain","L11",,,"2-Aminobenzoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7509","Nc1cc(Cl)ccc1C(=O)O","InChI=1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)","pKa1",4.44,25,"I=0.1, C=3x10-4M ""mixed"" constants","O6","Approximate","L11",,,"2-Aminobenzoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7510","Nc1ccc(Cl)cc1C(=O)O","InChI=1S/C7H6ClNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)","pKaH1",1.69,25,"I=0.1, C=4x10-4M, ""mixed"" constants","O5","Uncertain","L11",,,"2-Aminobenzoic acid, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7510","Nc1ccc(Cl)cc1C(=O)O","InChI=1S/C7H6ClNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)","pKa1",4.35,25,"I=0.1, C=4x10-4M, ""mixed"" constants","O5","Approximate","L11",,,"2-Aminobenzoic acid, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7512","Nc1cc(F)ccc1C(=O)O","InChI=1S/C7H6FNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)","pKaH1",1.42,25,"I=0.1, C=5x10-4M, ""mixed"" constants","O6","Uncertain","L11",,,"2-Aminobenzoic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7512","Nc1cc(F)ccc1C(=O)O","InChI=1S/C7H6FNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)","pKa1",4.6,25,"I=0.1, C=5x10-4M, ""mixed"" constants","O6","Approximate","L11",,,"2-Aminobenzoic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7513","Nc1ccc(F)cc1C(=O)O","InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)","pKaH1",2.03,25,"I=0.1, C=9x10-4M ""mixed"" constants","O5","Approximate","L11",,,"2-Aminobenzoic acid, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7513","Nc1ccc(F)cc1C(=O)O","InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)","pKa1",4.82,25,"I=0.1, C=9x10-4M ""mixed"" constants","O5","Approximate","L11",,,"2-Aminobenzoic acid, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7514","Nc1ccc(O)cc1C(=O)O","InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)","pKaH1",2.72,25,"I=0.1, C=9x10-4M ""mixed"" constants","O5","Approximate","L11",,,"2-Aminobenzoic acid, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7514","Nc1ccc(O)cc1C(=O)O","InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)","pKa1",5.37,25,"I=0.1, C=9x10-4M ""mixed"" constants","O5","Approximate","L11",,,"2-Aminobenzoic acid, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7515","O=C(O)c1ccccc1NCCO","InChI=1S/C9H11NO3/c11-6-5-10-8-4-2-1-3-7(8)9(12)13/h1-4,10-11H,5-6H2,(H,12,13)","pKaH1",2.05,22,"C=0.002-0.005M; I=0.1(KCl)","E3bg","Uncertain","U2",,,"2-Aminobenzoic acid, N-(2-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7515","O=C(O)c1ccccc1NCCO","InChI=1S/C9H11NO3/c11-6-5-10-8-4-2-1-3-7(8)9(12)13/h1-4,10-11H,5-6H2,(H,12,13)","pKa1",4.87,22,"C=0.002-0.005M; I=0.1(KCl)","E3bg","Uncertain","U2",,,"2-Aminobenzoic acid, N-(2-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7516","COc1ccc(C(=O)O)c(N)c1","InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)","pKaH1",2.06,25,"I=0.1, C=3x10-4M. ""mixed"" constants","O5","Approximate","L11",,,"2-Aminobenzoic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7516","COc1ccc(C(=O)O)c(N)c1","InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)","pKa1",4.88,25,"I=0.1, C=3x10-4M. ""mixed"" constants","O5","Approximate","L11",,,"2-Aminobenzoic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7517","COc1ccc(N)c(C(=O)O)c1","InChI=1S/C8H9NO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)","pKaH1",2.37,25,"I=0.1, C=4x10-4M, ""mixed"" constants","O5","Approximate","L11",,,"2-Aminobenzoic acid, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7517","COc1ccc(N)c(C(=O)O)c1","InChI=1S/C8H9NO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)","pKa1",5.57,25,"I=0.1, C=4x10-4M, ""mixed"" constants","O5","Approximate","L11",,,"2-Aminobenzoic acid, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7518","CNc1ccccc1C(=O)O","InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)","pKaH1",2,2,"C=0.002-0.005M, I=0.1(KCl)","E3bg","Uncertain","U2",,,"2-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7518","CNc1ccccc1C(=O)O","InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)","pKa1",5.34,2,"C=0.002-0.005M, I=0.1(KCl)","E3bg","Uncertain","U2",,,"2-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7520","Cc1ccc(C(=O)O)c(N)c1","InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)","pKaH1",2.35,25,"I=0.1, C=7x10-4M, ""mixed"" constants","O5","Uncertain","L11",,,"2-Aminobenzoic-acid, 4-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7520","Cc1ccc(C(=O)O)c(N)c1","InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)","pKa1",5.07,25,"I=0.1, C=7x10-4M, ""mixed"" constants","O5","Approximate","L11",,,"2-Aminobenzoic-acid, 4-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"A","25 (assumed)", +"perrin_supp7521","Cc1ccc(N)c(C(=O)O)c1","InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)","pKaH1",2.48,25,"I=0.1, C=4x10-4m, ""mixed"" constants","O5","Approximate","L11",,,"2-Aminobenzoic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7521","Cc1ccc(N)c(C(=O)O)c1","InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)","pKa1",5.13,25,"I=0.1, C=4x10-4m, ""mixed"" constants","O5","Approximate","L11",,,"2-Aminobenzoic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7522","Nc1cc([N+](=O)[O-])ccc1C(=O)O","InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)","pKaH1",0.65,25,"C=4x10-4M, ""mixed"" constants","O6","Uncertain","L11",,,"2-Aminobenzoic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7522","Nc1cc([N+](=O)[O-])ccc1C(=O)O","InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)","pKa1",3.7,25,"I=0.1","O5","Uncertain","L11",,,"2-Aminobenzoic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7523","Nc1ccc(Oc2ccccc2)cc1C(=O)O","InChI=1S/C13H11NO3/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8H,14H2,(H,15,16)","pKaH1",2.34,25,"I=0.1, C=5x10-4M, ""mixed"" constants","O5","Uncertain","L11",,,"2-Aminobenzoic acid, 5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7523","Nc1ccc(Oc2ccccc2)cc1C(=O)O","InChI=1S/C13H11NO3/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8H,14H2,(H,15,16)","pKa1",4.88,25,"I=0.1, C=5x10-4M, ""mixed"" constants","O5","Approximate","L11",,,"2-Aminobenzoic acid, 5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","25 (assumed)", +"perrin_supp7524","COC(=O)c1ccccc1N","InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3","pKaH1",2.32,25,"C=0.002-0.04M","E3bg","Approximate","C19",,,"2-Aminobenzoic-acid methyl ester","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7524","COC(=O)c1ccccc1N","InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3","pKaH1",2.36,25,"Entropy titration technique","E3bg","Approximate","C19",,,"2-Aminobenzoic-acid methyl ester","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7525","Nc1cccc(C(=O)O)c1","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",3.07,25,"Entropy titration technique",,"Approximate","C19",,,"3-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7525","Nc1cccc(C(=O)O)c1","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",3.07,25,"C=0.002-0.04M","E3bg","Approximate","C19",,,"3-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7525","Nc1cccc(C(=O)O)c1","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.79,25,"C=0.002-0.04M","E3bg","Approximate","C19",,,"3-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7525","Nc1cccc(C(=O)O)c1","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.9,20,"Insufficient details","E3bg","Uncertain","S6",,,"3-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7525","Nc1cccc(C(=O)O)c1","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.75,30,"Insufficient details","E3bg","Uncertain","S6",,,"3-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7525","Nc1cccc(C(=O)O)c1","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.675,40,"Insufficient details","E3bg","Uncertain","S6",,,"3-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7525","Nc1cccc(C(=O)O)c1","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.6,50,"Insufficient details","E3bg","Uncertain","S6",,,"3-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7525","Nc1cccc(C(=O)O)c1","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.7,60,"Insufficient details","E3bg","Uncertain","S6",,,"3-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7526","COC(=O)c1cccc(N)c1","InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3","pKaH1",3.58,25,"Entropy titration technique",,"Approximate","C19",,,"3-Aminobenzoic acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7526","COC(=O)c1cccc(N)c1","InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3","pKaH1",3.61,25,"C=0.002-0.04M","E3bg","Approximate","C19",,,"3-Aminobenzoic acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7527","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.43,25,"C=0.002-0.04M","E3bg","Approximate","C19",,,"4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7527","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.41,25,"Entropy titration technique","E3bg","Approximate","C19",,,"4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7527","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.4,,"Insufficient details","O","Uncertain","W14",,,"4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7527","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.222,50,"(m) I=0.1(KCl), C=0.005M","E3bg","Approximate","L34",,,"4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7527","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.672,50,"(m) I=0.1(KCl), C=0.005M","E3bg","Approximate","L34",,,"4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7527","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.95,20,"Insufficient details","E3bg","Uncertain","S6",,,"4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7527","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.9,30,"Insufficient details","E3bg","Uncertain","S6",,,"4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7527","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.95,40,"Insufficient details","E3bg","Uncertain","S6",,,"4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7527","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",5.1,50,"Insufficient details","E3bg","Uncertain","S6",,,"4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7527","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",5.25,60,"Insufficient details","E3bg","Uncertain","S6",,,"4-Aminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7528","Nc1ccc(C(=O)O)c(Br)c1","InChI=1S/C7H6BrNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)","pKaH1",1.45,50,"(m) I=0.1 (KCl), C=1-4x10-3M","O5","Approximate","L34",,,"4-Aminobenzoic acid, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7528","Nc1ccc(C(=O)O)c(Br)c1","InChI=1S/C7H6BrNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)","pKa1",3.853,50,"I=0.1 (KCl), C=0.005M","E3bg","Approximate","L34",,,"4-Aminobenzoic acid, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7529","Nc1ccc(C(=O)O)cc1Br","InChI=1S/C7H6BrNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)","pKaH1",0.209,50,"(m) I=0.1 (KCl), C=1-4x10-3M","O5","Approximate","L34",,,"4-Aminobenzoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7529","Nc1ccc(C(=O)O)cc1Br","InChI=1S/C7H6BrNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)","pKa1",4.316,50,"I=0.1 (KCl), C=0.005M","E3bg","Approximate","L34",,,"4-Aminobenzoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7530","Nc1ccc(C(=O)O)c(Cl)c1","InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)","pKaH1",1.426,50,"(m) I=0.1 (KCl), C=1-4x10-3M","O5","Approximate","L34",,,"4-Aminobenzoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7530","Nc1ccc(C(=O)O)c(Cl)c1","InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)","pKa1",3.927,50,"I=0.1 (KCl), C=0.005M","E3bg","Approximate","L34",,,"4-Aminobenzoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7531","Nc1cc(Br)c(C(=O)O)c(Br)c1","InChI=1S/C7H5Br2NO2/c8-4-1-3(10)2-5(9)6(4)7(11)12/h1-2H,10H2,(H,11,12)","pKaH1",0.928,50,"(m) I=0.1 (KCl), C=1-4x10-3M","O5","Approximate","L34",,,"4-Aminobenzoic acid, 2,6-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7531","Nc1cc(Br)c(C(=O)O)c(Br)c1","InChI=1S/C7H5Br2NO2/c8-4-1-3(10)2-5(9)6(4)7(11)12/h1-2H,10H2,(H,11,12)","pKa1",2.75,50,"I=0.1 (KCl), C=0.005M","E3bg","Approximate","L34",,,"4-Aminobenzoic acid, 2,6-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7532","Nc1cc(Cl)c(C(=O)O)c(Cl)c1","InChI=1S/C7H5Cl2NO2/c8-4-1-3(10)2-5(9)6(4)7(11)12/h1-2H,10H2,(H,11,12)","pKaH1",0.764,50,"(m) I=0.1 (KCl), C=1-4x10-3M","O5","Approximate","L34",,,"4-Aminobenzoic acid, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7532","Nc1cc(Cl)c(C(=O)O)c(Cl)c1","InChI=1S/C7H5Cl2NO2/c8-4-1-3(10)2-5(9)6(4)7(11)12/h1-2H,10H2,(H,11,12)","pKa1",2.759,50,"I=0.1 (KCl), C=0.005M","E3bg","Approximate","L34",,,"4-Aminobenzoic acid, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7533","CCc1cc(N)cc(CC)c1C(=O)O","InChI=1S/C11H15NO2/c1-3-7-5-9(12)6-8(4-2)10(7)11(13)14/h5-6H,3-4,12H2,1-2H3,(H,13,14)","pKaH1",2.579,50,"(m) I=0.1 (KCl), C=0.005M","E3bg","Approximate","L34",,,"4-Aminobenzoio acid, 2,6-diethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7533","CCc1cc(N)cc(CC)c1C(=O)O","InChI=1S/C11H15NO2/c1-3-7-5-9(12)6-8(4-2)10(7)11(13)14/h5-6H,3-4,12H2,1-2H3,(H,13,14)","pKa1",4.756,50,"(m) I=0.1 (KCl), C=0.005M","E3bg","Approximate","L34",,,"4-Aminobenzoio acid, 2,6-diethyl-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7534","Cc1cc(N)cc(C)c1C(=O)O","InChI=1S/C9H11NO2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)","pKaH1",2.488,50,"(m) I=0.1 (KCl), C=0.005M","E3bg","Approximate","L34",,,"4-Aminobenzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7534","Cc1cc(N)cc(C)c1C(=O)O","InChI=1S/C9H11NO2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)","pKa1",4.699,50,"(m) I=0.1 (KCl), C=0.005M","E3bg","Approximate","L34",,,"4-Aminobenzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7535","Nc1ccc(C(=O)O)c(O)c1","InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)","pKaH1",1.684,50,"(m) I=0.1 (KCl), C=0.005M","E3bg","Approximate","L34",,,"4-Aminobenzoic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7535","Nc1ccc(C(=O)O)c(O)c1","InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)","pKa1",3.625,50,"(m) I=0.1 (KCl), C=0.005M","E3bg","Approximate","L34",,,"4-Aminobenzoic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7536","COc1cc(N)ccc1C(=O)O","InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)","pKaH1",1.801,50,"(m) I=0.1 (KCl), C=0.005M","E3bg","Approximate","L34",,,"4-Aminobenzoic acid, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7536","COc1cc(N)ccc1C(=O)O","InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)","pKa1",5.098,50,"(m) I=0.1 (KCl), C=0.005M","E3bg","Approximate","L34",,,"4-Aminobenzoic acid, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7537","Cc1cc(N)ccc1C(=O)O","InChI=1S/C8H9NO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)","pKaH1",2.497,50,"(m) I=0.1 (KCl), C=0.005M","E3bg","Approximate","L34",,,"4-Aminobenzoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7537","Cc1cc(N)ccc1C(=O)O","InChI=1S/C8H9NO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)","pKa1",4.813,50,"(m) I=0.1 (KCl), C=0.005M","E3bg","Approximate","L34",,,"4-Aminobenzoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7538","Nc1ccc(C(=O)O)c([N+](=O)[O-])c1","InChI=1S/C7H6N2O4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,8H2,(H,10,11)","pKaH1",0.527,50,"(m) I=0.1 (KCl), C=1-4x10-3M","O5","Approximate","L34",,,"4-Aminobenzoic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7538","Nc1ccc(C(=O)O)c([N+](=O)[O-])c1","InChI=1S/C7H6N2O4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,8H2,(H,10,11)","pKa1",3.217,50,"I=0.1 (KCl), C=0.005M","E3bg","Approximate","L34",,,"4-Aminobenzoic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7539","COC(=O)c1ccc(N)cc1","InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3","pKaH1",2.5,25,"C=0.002-0.04M","E3bg","Approximate","C19",,,"4-Aminobenzoic acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7539","COC(=O)c1ccc(N)cc1","InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3","pKaH1",2.45,25,"Entropy titration technique","E3bg","Approximate","C19",,,"4-Aminobenzoic acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7540","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKaH1",10.66,20,"I=0.5 (KNO.2 3)","E3b","Uncertain","A30",,,"4-Amino-n-butanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7541","NCC#CC(=O)O","InChI=1S/C4H5NO2/c5-3-1-2-4(6)7/h3,5H2,(H,6,7)","pKaH1",1.8,20,"C=0.01M","E3bg","Approximate","J7",,,"4-Aminobut-2-ynoic-acid","['OPSIN_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7541","NCC#CC(=O)O","InChI=1S/C4H5NO2/c5-3-1-2-4(6)7/h3,5H2,(H,6,7)","pKa1",8.34,20,"C=0.01M","E3bg","Approximate","J7",,,"4-Aminobut-2-ynoic-acid","['OPSIN_name1', 'pubchem_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7542","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKa1",9.852,25,"Corrected from I=0.1 (KCl) ; f+=0.772","E3bg","Approximate","H25",,,"2-Amino-n-butyric-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7542","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKa1",9.543,37,"Corrected from I=0.1 (KCl) ; f+=0.772","E3bg","Approximate","H25",,,"2-Amino-n-butyric-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7542","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKa1",9.253,50,"Corrected from I=0.1 (KCl) ; f+=0.772","E3bg","Approximate","H25",,,"2-Amino-n-butyric-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7542","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKaH1",2.39,15,"I=0.2(KCl), C=0.005M, concentration constants","E3bg","Approximate","S30",,,"2-Amino-n-butyric-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7542","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKa1",9.97,15,"I=0.2(KCl), C=0.005M, concentration constants","E3bg","Approximate","S30",,,"2-Amino-n-butyric-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7542","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKaH1",2.42,25,"I=0.2(KCl), C=0.005M, concentration constants","E3bg","Approximate","S30",,,"2-Amino-n-butyric-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7542","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKa1",9.73,25,"I=0.2(KCl), C=0.005M, concentration constants","E3bg","Approximate","S30",,,"2-Amino-n-butyric-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7542","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKaH1",2.46,40,"I=0.2(KCl), C=0.005M, concentration constants","E3bg","Approximate","S30",,,"2-Amino-n-butyric-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7542","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKa1",9.33,40,"I=0.2(KCl), C=0.005M, concentration constants","E3bg","Approximate","S30",,,"2-Amino-n-butyric-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7542","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKa1",9.62,15,"C=0.01M","E3bg","Approximate","P17","Thermodynamic quantities are derived from the results",,"2-Amino-n-butyric-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7543","CCC(C)(N)C(=O)O","InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)","pKaH1",9.98,30,"I=0.15 5(KCl), , C=0.005M, ""mixed"" constant","E3bg","Approximate","F18",,,"DL-2-Aminobutyric acid, 2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7544","CCC(N)C(=O)OC","InChI=1S/C5H11NO2/c1-3-4(6)5(7)8-2/h4H,3,6H2,1-2H3","pKaH1",7.64,25,"Corrected from I=0.1(KCl), f+=0.772","E3bg","Approximate","H25","Thermodynamic quantities are derived from the results",,"2-Amino-n-butyric acid methyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7544","CCC(N)C(=O)OC","InChI=1S/C5H11NO2/c1-3-4(6)5(7)8-2/h4H,3,6H2,1-2H3","pKaH1",7.327,37,"Corrected from I=0.1(KCl), f+=0.772","E3bg","Approximate","H25","Thermodynamic quantities are derived from the results",,"2-Amino-n-butyric acid methyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7544","CCC(N)C(=O)OC","InChI=1S/C5H11NO2/c1-3-4(6)5(7)8-2/h4H,3,6H2,1-2H3","pKaH1",6.989,50,"Corrected from I=0.1(KCl), f+=0.772","E3bg","Approximate","H25","Thermodynamic quantities are derived from the results",,"2-Amino-n-butyric acid methyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7545","CC(N)CC(=O)O","InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKaH1",3.5,15,"I=0.2(KCl), C=0.005M, concentration constants","E3bg","Approximate","S30",,,"3-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7545","CC(N)CC(=O)O","InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKa1",10.44,15,"I=0.2(KCl), C=0.005M, concentration constants","E3bg","Approximate","S30",,,"3-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7545","CC(N)CC(=O)O","InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKaH1",3.55,25,"I=0.2(KCl), C=0.005M, concentration constants","E3bg","Approximate","S30",,,"3-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7545","CC(N)CC(=O)O","InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKa1",10.19,25,"I=0.2(KCl), C=0.005M, concentration constants","E3bg","Approximate","S30",,,"3-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7545","CC(N)CC(=O)O","InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKaH1",3.55,40,"I=0.2(KCl), C=0.005M, concentration constants","E3bg","Approximate","S30",,,"3-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7545","CC(N)CC(=O)O","InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKa1",9.8,40,"I=0.2(KCl), C=0.005M, concentration constants","E3bg","Approximate","S30",,,"3-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7546","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKa1",10.565,25,"Corrected from I=0.1(KCl) f+=0.772","E3bg","Approximate","H25","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7546","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKa1",10.244,37,"Corrected from I=0.1(KCl) f+=0.772","E3bg","Approximate","H25","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7546","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKa1",9.9,50,"Corrected from I=0.1(KCl) f+=0.772","E3bg","Approximate","H25","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7547","COC(=O)CCCN","InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3","pKaH1",9.839,25,"Corrected from I=0.1(KCl) f+=0.772","E3bg","Approximate","H25","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid methyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7547","COC(=O)CCCN","InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3","pKaH1",9.461,37,"Corrected from I=0.1(KCl) f+=0.772","E3bg","Approximate","H25","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid methyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7547","COC(=O)CCCN","InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3","pKaH1",9.091,50,"Corrected from I=0.1(KCl) f+=0.772","E3bg","Approximate","H25","Thermodynamic quantities are derived from the results",,"4-Amino-n-butyric acid methyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7548","NC1(C(=O)O)CCCCCC1","InChI=1S/C8H15NO2/c9-8(7(10)11)5-3-1-2-4-6-8/h1-6,9H2,(H,10,11)","pKaH1",2.59,20,"I=0.1(KCl); =0.02M, concentration constants","E3bg","Approximate","I4",,,"1-Aminocycloheptanecarboxylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7548","NC1(C(=O)O)CCCCCC1","InChI=1S/C8H15NO2/c9-8(7(10)11)5-3-1-2-4-6-8/h1-6,9H2,(H,10,11)","pKa1",10.46,20,"I=0.1(KCl); =0.02M, concentration constants","E3bg","Approximate","I4",,,"1-Aminocycloheptanecarboxylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7548","NC1(C(=O)O)CCCCCC1","InChI=1S/C8H15NO2/c9-8(7(10)11)5-3-1-2-4-6-8/h1-6,9H2,(H,10,11)","pKaH1",2.67,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants, from pH at half-neutralization","E3bg","Uncertain","M24",,,"1-Aminocycloheptanecarboxylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7548","NC1(C(=O)O)CCCCCC1","InChI=1S/C8H15NO2/c9-8(7(10)11)5-3-1-2-4-6-8/h1-6,9H2,(H,10,11)","pKa1",9.78,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants, from pH at half-neutralization","E3bg","Uncertain","M24",,,"1-Aminocycloheptanecarboxylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7548","NC1(C(=O)O)CCCCCC1","InChI=1S/C8H15NO2/c9-8(7(10)11)5-3-1-2-4-6-8/h1-6,9H2,(H,10,11)","pKa1",10.06,30,"I=0.15 (KCl); C=0.005M; ""mixed"" constant","E3bg","Approximate","F18",,,"1-Aminocycloheptanecarboxylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7549","NC1(C(=O)O)CCCCC1","InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)","pKaH1",2.41,20,"I=0.1 (KCl); C=0.02M ; concentration constants","E3bg","Approximate","I4",," For pK values of substituted aminocyclohexanecarboxylic acids see ref. M24","1-Aminocyclohexanecarboxylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7549","NC1(C(=O)O)CCCCC1","InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)","pKa1",10.13,20,"I=0.1 (KCl); C=0.02M ; concentration constants","E3bg","Approximate","I4",," For pK values of substituted aminocyclohexanecarboxylic acids see ref. M24","1-Aminocyclohexanecarboxylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7549","NC1(C(=O)O)CCCCC1","InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)","pKaH1",2.27,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants from pH at half-neutralisation","E3bg","Uncertain","M24",," For pK values of substituted aminocyclohexanecarboxylic acids see ref. M24","1-Aminocyclohexanecarboxylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7549","NC1(C(=O)O)CCCCC1","InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)","pKa1",9.85,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants from pH at half-neutralisation","E3bg","Uncertain","M24",," For pK values of substituted aminocyclohexanecarboxylic acids see ref. M24","1-Aminocyclohexanecarboxylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7550","NC1(C(=O)O)CCCC1","InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)","pKaH1",2.4,20,"I=0.1(KCl); C=0.02M; concentration constants","E3bg","Approximate","I4",,,"1-Aminocyclopentanecarboxylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7550","NC1(C(=O)O)CCCC1","InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)","pKa1",10.31,20,"I=0.1(KCl); C=0.02M; concentration constants","E3bg","Approximate","I4",,,"1-Aminocyclopentanecarboxylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7550","NC1(C(=O)O)CCCC1","InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)","pKaH1",2.54,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants from pH at half-neutralisation","E3bg","Uncertain","M24",,,"1-Aminocyclopentanecarboxylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7550","NC1(C(=O)O)CCCC1","InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)","pKa1",10.33,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants from pH at half-neutralisation","E3bg","Uncertain","M24",,,"1-Aminocyclopentanecarboxylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7551","NC(c1ccccc1)C(C(=O)O)c1ccccc1","InChI=1S/C15H15NO2/c16-14(12-9-5-2-6-10-12)13(15(17)18)11-7-3-1-4-8-11/h1-10,13-14H,16H2,(H,17,18)","pKaH1(erythro)",3.7,20,"C=10-4M, I=0.1(KCl), erythro form","E",,"G5",,,"3-Amino-2,3-diphenylpropanoic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7551","NC(c1ccccc1)C(C(=O)O)c1ccccc1","InChI=1S/C15H15NO2/c16-14(12-9-5-2-6-10-12)13(15(17)18)11-7-3-1-4-8-11/h1-10,13-14H,16H2,(H,17,18)","pKaH2(erythro)",8.68,20,"C=10-4M, I=0.1(KCl), erythro form","E",,"G5",,,"3-Amino-2,3-diphenylpropanoic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7551","NC(c1ccccc1)C(C(=O)O)c1ccccc1","InChI=1S/C15H15NO2/c16-14(12-9-5-2-6-10-12)13(15(17)18)11-7-3-1-4-8-11/h1-10,13-14H,16H2,(H,17,18)","pKaH1(threo)",3.6,20,"threo form","E",,"G5",,,"3-Amino-2,3-diphenylpropanoic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7551","NC(c1ccccc1)C(C(=O)O)c1ccccc1","InChI=1S/C15H15NO2/c16-14(12-9-5-2-6-10-12)13(15(17)18)11-7-3-1-4-8-11/h1-10,13-14H,16H2,(H,17,18)","pKaH2(threo)",8.68,20,"threo form","E",,"G5",,,"3-Amino-2,3-diphenylpropanoic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7552","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKa2",11.23,5,"(m) I=0.01 to 0.09","E1ch, R4","Reliable","D1","Thermodynamic quantities are derived from the results",,"2-Aminoethyl phosphate","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7552","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKa2",10.92,15,"(m) I=0.01 to 0.09","E1ch, R4","Reliable","D1","Thermodynamic quantities are derived from the results",,"2-Aminoethyl phosphate","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7552","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKa2",10.638,25,"(m) I=0.01 to 0.09","E1ch, R4","Reliable","D1","Thermodynamic quantities are derived from the results",,"2-Aminoethyl phosphate","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7552","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKa2",10.379,35,"(m) I=0.01 to 0.09","E1ch, R4","Reliable","D1","Thermodynamic quantities are derived from the results",,"2-Aminoethyl phosphate","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7552","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKa2",10.137,45,"(m) I=0.01 to 0.09","E1ch, R4","Reliable","D1","Thermodynamic quantities are derived from the results",,"2-Aminoethyl phosphate","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7553","NCCOS(=O)(=O)[O-]","InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)/p-1","pKaH1",9.7638,5,"(m), I=0.01 to 0.09","E1ch, R4","Reliable","D1","Thermodynamic quantities are derived from the results",,"2-Aminoethyl sulphate","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7553","NCCOS(=O)(=O)[O-]","InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)/p-1","pKaH1",9.4628,15,"(m), I=0.01 to 0.09","E1ch, R4","Reliable","D1","Thermodynamic quantities are derived from the results",,"2-Aminoethyl sulphate","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7553","NCCOS(=O)(=O)[O-]","InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)/p-1","pKaH1",9.1821,25,"(m), I=0.01 to 0.09","E1ch, R4","Reliable","D1","Thermodynamic quantities are derived from the results",,"2-Aminoethyl sulphate","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7553","NCCOS(=O)(=O)[O-]","InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)/p-1","pKaH1",8.9201,35,"(m), I=0.01 to 0.09","E1ch, R4","Reliable","D1","Thermodynamic quantities are derived from the results",,"2-Aminoethyl sulphate","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7553","NCCOS(=O)(=O)[O-]","InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)/p-1","pKaH1",8.6768,45,"(m), I=0.01 to 0.09","E1ch, R4","Reliable","D1","Thermodynamic quantities are derived from the results",,"2-Aminoethyl sulphate","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7554","NCCS(=O)CCC(=O)O","InChI=1S/C5H11NO3S/c6-2-4-10(9)3-1-5(7)8/h1-4,6H2,(H,7,8)","pKa1",8.21,20,"I=0.1(KNO3), ""mixed"" constant","E3bg","Approximate","H31",,,"3-Aminoethylsulphinylpropionic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7555","NCCS(=O)(=O)CCC(=O)O","InChI=1S/C5H11NO4S/c6-2-4-11(9,10)3-1-5(7)8/h1-4,6H2,(H,7,8)","pKa1",7.94,20,"I=0.1(KNO3), ""mixed"" constant","E3bg","Approximate","H31",,,"3-Aminoethylsulphonylpropionic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7556","NCCSCCC(=O)O","InChI=1S/C5H11NO2S/c6-2-4-9-3-1-5(7)8/h1-4,6H2,(H,7,8)","pKa1",9.54,20,"I=0.1(KNO3). ""mixed"" constant","E3bg","Approximate","H31",,,"3-Aminoethylthiopropionic acid","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7557","NCCCCCC(=O)O","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","pKa1",10.96,21,"C=0.01M","E3bg","Approximate","P17",,,"6-Aminohexanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7557","NCCCCCC(=O)O","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","pKa1",10.62,30,"I=0.15, ""mixed"" constant","E3bg","Uncertain","F17",,,"6-Aminohexanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7557","NCCCCCC(=O)O","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","pKa1",10.5,20,"I=0.1(KNO3).""mixed"" constant","E3bg","Approximate","H31",,,"6-Aminohexanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7557","NCCCCCC(=O)O","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","pKa1",11.04,20,"I=0.5(KNO3)","E3bh","Uncertain","A30",,,"6-Aminohexanoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7558","N#CCCNCCCCCC(=O)O","InChI=1S/C9H16N2O2/c10-6-4-8-11-7-3-1-2-5-9(12)13/h11H,1-5,7-8H2,(H,12,13)","pKaH1",8.15,30,"I=0.15, ""mixed"" constant","E3bg","Uncertain","F17",,,"6-Aminohexanoic acid, N-cyanoethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7559","CC(C#N)CNCCCCCC(=O)O","InChI=1S/C10H18N2O2/c1-9(7-11)8-12-6-4-2-3-5-10(13)14/h9,12H,2-6,8H2,1H3,(H,13,14)","pKaH1",8.25,30,"I=0.15, ""mixed"" constant","E3bg","Uncertain","F17",,,"6-Aminohexanoic acid, N-2-cyanopropyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7560","CS(=O)(=O)CCNCCCCCC(=O)O","InChI=1S/C9H19NO4S/c1-15(13,14)8-7-10-6-4-2-3-5-9(11)12/h10H,2-8H2,1H3,(H,11,12)","pKaH1",7.8,30,"I=0.15, ""mixed"" constant","E3bg","Uncertain","F17",,,"6-Aminohexanoic acid, N-methylsulphonylethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7561","CC(C)(N)C(O)C(=O)O","InChI=1S/C5H11NO3/c1-5(2,6)3(7)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)","pKaH1",2.4,,,,,"K6",,,"β-Amino-α-hydroxyisovaleric acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7561","CC(C)(N)C(O)C(=O)O","InChI=1S/C5H11NO3/c1-5(2,6)3(7)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)","pKa1",10.05,,,,,"K6",,,"β-Amino-α-hydroxyisovaleric acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7562","CC(C)(N)C(=O)O","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","pKa1",10.02,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant","E3bg","Approximate","F18",,,"2-Aminoisobutyric-acid","['OPSIN_name1', 'pubchem_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7562","CC(C)(N)C(=O)O","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","pKaH1",2.35,20,"I=0.1(KCl); C=0.02M; concentration constants","E3bg","Approximate","I4",,,"2-Aminoisobutyric-acid","['OPSIN_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7562","CC(C)(N)C(=O)O","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","pKa1",10.25,20,"I=0.1(KCl); C=0.02M; concentration constants","E3bg","Approximate","I4",,,"2-Aminoisobutyric-acid","['OPSIN_name1', 'pubchem_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7562","CC(C)(N)C(=O)O","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","pKaH1",2.38,20,"I=0.001-0.008, extrapolated to I=0","E3bg","Approximate","I10",,,"2-Aminoisobutyric-acid","['OPSIN_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7562","CC(C)(N)C(=O)O","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","pKa1",10.1,20,"I=0.001-0.008, extrapolated to I=0","E3bg","Approximate","I10",,,"2-Aminoisobutyric-acid","['OPSIN_name1', 'pubchem_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7562","CC(C)(N)C(=O)O","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","pKaH1",2.35,30,"I=0.001-0.008, extrapolated to I=0","E3bg","Approximate","I10",,,"2-Aminoisobutyric-acid","['OPSIN_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7562","CC(C)(N)C(=O)O","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","pKa1",10.08,30,"I=0.001-0.008, extrapolated to I=0","E3bg","Approximate","I10",,,"2-Aminoisobutyric-acid","['OPSIN_name1', 'pubchem_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7563","Cc1ccc(S(=O)(=O)O)cc1N","InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",3.9802,0,"(m), I=0.01 to 0.10","E1b","Reliable","C28","Thermodynamic quantities are derived from the results",,"3-Amino-4-methylbenzenesulphonic-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7563","Cc1ccc(S(=O)(=O)O)cc1N","InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",3.9043,5,"(m), I=0.01 to 0.10","E1b","Reliable","C28","Thermodynamic quantities are derived from the results",,"3-Amino-4-methylbenzenesulphonic-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7563","Cc1ccc(S(=O)(=O)O)cc1N","InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",3.8321,10,"(m), I=0.01 to 0.10","E1b","Reliable","C28","Thermodynamic quantities are derived from the results",,"3-Amino-4-methylbenzenesulphonic-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7563","Cc1ccc(S(=O)(=O)O)cc1N","InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",3.7626,15,"(m), I=0.01 to 0.10","E1b","Reliable","C28","Thermodynamic quantities are derived from the results",,"3-Amino-4-methylbenzenesulphonic-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7563","Cc1ccc(S(=O)(=O)O)cc1N","InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",3.6961,20,"(m), I=0.01 to 0.10","E1b","Reliable","C28","Thermodynamic quantities are derived from the results",,"3-Amino-4-methylbenzenesulphonic-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7563","Cc1ccc(S(=O)(=O)O)cc1N","InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",3.6323,25,"(m), I=0.01 to 0.10","E1b","Reliable","C28","Thermodynamic quantities are derived from the results",,"3-Amino-4-methylbenzenesulphonic-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7563","Cc1ccc(S(=O)(=O)O)cc1N","InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",3.5725,30,"(m), I=0.01 to 0.10","E1b","Reliable","C28","Thermodynamic quantities are derived from the results",,"3-Amino-4-methylbenzenesulphonic-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7563","Cc1ccc(S(=O)(=O)O)cc1N","InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",3.5137,35,"(m), I=0.01 to 0.10","E1b","Reliable","C28","Thermodynamic quantities are derived from the results",,"3-Amino-4-methylbenzenesulphonic-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7563","Cc1ccc(S(=O)(=O)O)cc1N","InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",3.4581,40,"(m), I=0.01 to 0.10","E1b","Reliable","C28","Thermodynamic quantities are derived from the results",,"3-Amino-4-methylbenzenesulphonic-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7563","Cc1ccc(S(=O)(=O)O)cc1N","InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",3.4042,45,"(m), I=0.01 to 0.10","E1b","Reliable","C28","Thermodynamic quantities are derived from the results",,"3-Amino-4-methylbenzenesulphonic-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7563","Cc1ccc(S(=O)(=O)O)cc1N","InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",3.3536,50,"(m), I=0.01 to 0.10","E1b","Reliable","C28","Thermodynamic quantities are derived from the results",,"3-Amino-4-methylbenzenesulphonic-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7564","Cc1cc(S(=O)(=O)O)ccc1N","InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",3.4361,0,"I=0.01 to 0.10","E1b","Reliable","M22","Thermodynamic quantities are derived from the results",,"4-Amino-3-methylbenzenesulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7564","Cc1cc(S(=O)(=O)O)ccc1N","InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",3.3705,5,"I=0.01 to 0.10","E1b","Reliable","M22","Thermodynamic quantities are derived from the results",,"4-Amino-3-methylbenzenesulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7564","Cc1cc(S(=O)(=O)O)ccc1N","InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",3.3059,10,"I=0.01 to 0.10","E1b","Reliable","M22","Thermodynamic quantities are derived from the results",,"4-Amino-3-methylbenzenesulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7564","Cc1cc(S(=O)(=O)O)ccc1N","InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",3.2443,15,"I=0.01 to 0.10","E1b","Reliable","M22","Thermodynamic quantities are derived from the results",,"4-Amino-3-methylbenzenesulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7564","Cc1cc(S(=O)(=O)O)ccc1N","InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",3.1854,20,"I=0.01 to 0.10","E1b","Reliable","M22","Thermodynamic quantities are derived from the results",,"4-Amino-3-methylbenzenesulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7564","Cc1cc(S(=O)(=O)O)ccc1N","InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",3.1264,25,"I=0.01 to 0.10","E1b","Reliable","M22","Thermodynamic quantities are derived from the results",,"4-Amino-3-methylbenzenesulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7564","Cc1cc(S(=O)(=O)O)ccc1N","InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",3.0708,30,"I=0.01 to 0.10","E1b","Reliable","M22","Thermodynamic quantities are derived from the results",,"4-Amino-3-methylbenzenesulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7564","Cc1cc(S(=O)(=O)O)ccc1N","InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",3.0198,35,"I=0.01 to 0.10","E1b","Reliable","M22","Thermodynamic quantities are derived from the results",,"4-Amino-3-methylbenzenesulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7564","Cc1cc(S(=O)(=O)O)ccc1N","InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",2.973,40,"I=0.01 to 0.10","E1b","Reliable","M22","Thermodynamic quantities are derived from the results",,"4-Amino-3-methylbenzenesulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7564","Cc1cc(S(=O)(=O)O)ccc1N","InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",2.9256,45,"I=0.01 to 0.10","E1b","Reliable","M22","Thermodynamic quantities are derived from the results",,"4-Amino-3-methylbenzenesulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7564","Cc1cc(S(=O)(=O)O)ccc1N","InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)","pKa1",2.8821,50,"I=0.01 to 0.10","E1b","Reliable","M22","Thermodynamic quantities are derived from the results",,"4-Amino-3-methylbenzenesulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7565","NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O","InChI=1S/C9H6F5NO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)","pKaH1",1.88,25,"C=0.02M","E",,"P22",,,"α-Amino-β-(pentafluorophenyl)propionic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7565","NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O","InChI=1S/C9H6F5NO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)","pKa1",8.47,25,"C=0.02M","E",,"P22",,,"α-Amino-β-(pentafluorophenyl)propionic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7566","NCCCCC(=O)O","InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)","pKa1",10.94,21.5,"C=0.01M","E3bg","Approximate","P17",,,"5-Amino-n-pentanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7566","NCCCCC(=O)O","InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)","pKa1",10.91,20,"I=0.5(KNO3)","E3bh","Uncertain","A30",,,"5-Amino-n-pentanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKaH1",3.65,0,"(m) I=0.004-0.005(1) 0.004-0.009 (K2)","E1b","Approximate","B64",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",11.05,0,"(m) I=0.004-0.005(1) 0.004-0.009 (K2)","E1b","Approximate","B64",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKaH1",3.583,15,"(m) I=0.004-0.005(1) 0.004-0.009 (K2)","E1b","Approximate","B64",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",10.582,15,"(m) I=0.004-0.005(1) 0.004-0.009 (K2)","E1b","Approximate","B64",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKaH1",3.551,25,"(m) I=0.004-0.005(1) 0.004-0.009 (K2)","E1b","Approximate","B64",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",10.295,25,"(m) I=0.004-0.005(1) 0.004-0.009 (K2)","E1b","Approximate","B64",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKaH1",3.53,35,"(m) I=0.004-0.005(1) 0.004-0.009 (K2)","E1b","Approximate","B64",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",10.029,35,"(m) I=0.004-0.005(1) 0.004-0.009 (K2)","E1b","Approximate","B64",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKaH1",3.517,45,"(m) I=0.004-0.005(1) 0.004-0.009 (K2)","E1b","Approximate","B64",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",9.78,45,"(m) I=0.004-0.005(1) 0.004-0.009 (K2)","E1b","Approximate","B64",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",10.333,25,"corrected from I=0.1(KCl); f+=0.772","E3bg","Approximate","H25",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",10.016,37,"corrected from I=0.1(KCl); f+=0.772","E3bg","Approximate","H25",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",9.694,50,"corrected from I=0.1(KCl); f+=0.772","E3bg","Approximate","H25",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",10.06,30,"I=0.15, C=0.005M, ""mixed"" constant","E3bg","Approximate","F18",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",10.39,20,"I=0.5(KNO3)","E3bh","Uncertain","A30",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKaH1",3.68,15,"I=0.2(KCl) C=0.005M, concentration constants","E3bg","Approximate","S30",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",10.44,15,"I=0.2(KCl) C=0.005M, concentration constants","E3bg","Approximate","S30",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKaH1",3.66,25,"I=0.2(KCl) C=0.005M, concentration constants","E3bg","Approximate","S30",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",10.16,25,"I=0.2(KCl) C=0.005M, concentration constants","E3bg","Approximate","S30",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKaH1",3.65,40,"I=0.2(KCl) C=0.005M, concentration constants","E3bg","Approximate","S30",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",9.8,40,"I=0.2(KCl) C=0.005M, concentration constants","E3bg","Approximate","S30",,,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7567","NCCC(=O)O","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)","pKa1",10.06,30,"C=0.005M, I=0.3(KCl), ""mixed' constant","E3bg","Uncertain","F16","Thermodynamic quantities are derived from the results",,"3-Aminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7568","N#CCCNCCC(=O)O","InChI=1S/C6H10N2O2/c7-3-1-4-8-5-2-6(9)10/h8H,1-2,4-5H2,(H,9,10)","pKaH1",7.85,30,"I=0.15, C=0.005M, ""mixed"" constant","E3bg","Approximate","F18",,,"3-Aminopropionic-acid, N-cyanoethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7570","O=C(O)CCNCCO","InChI=1S/C5H11NO3/c7-4-3-6-2-1-5(8)9/h6-7H,1-4H2,(H,8,9)","pKaH1",3.4,20,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","U3",,,"3-Aminopropionic acid, N-(β-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7570","O=C(O)CCNCCO","InChI=1S/C5H11NO3/c7-4-3-6-2-1-5(8)9/h6-7H,1-4H2,(H,8,9)","pKa1",9.72,20,"I=0.1(KCl), ""mixed"" constants","E3bg","Approximate","U3",,,"3-Aminopropionic acid, N-(β-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7571","COC(=O)CCN","InChI=1S/C4H9NO2/c1-7-4(6)2-3-5/h2-3,5H2,1H3","pKaH1",9.17,25,"corrected from I=0.1 (KCl) f+=0.772","E3bg","Approximate","H25","Thermodynamic quantities are derived from the results",,"3-Aminopropionic acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7571","COC(=O)CCN","InChI=1S/C4H9NO2/c1-7-4(6)2-3-5/h2-3,5H2,1H3","pKaH1",8.804,37,"corrected from I=0.1 (KCl) f+=0.772","E3bg","Approximate","H25","Thermodynamic quantities are derived from the results",,"3-Aminopropionic acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7571","COC(=O)CCN","InChI=1S/C4H9NO2/c1-7-4(6)2-3-5/h2-3,5H2,1H3","pKaH1",8.454,50,"corrected from I=0.1 (KCl) f+=0.772","E3bg","Approximate","H25","Thermodynamic quantities are derived from the results",,"3-Aminopropionic acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7572","Nc1ccc(C(=O)O)c(O)c1","InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)","pKaH1",2.02,"not_stated","I=0.1","E3bg","Uncertain","T27",,,"4-Aminosalicylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7572","Nc1ccc(C(=O)O)c(O)c1","InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)","pKa1",3.73,"not_stated","I=0.1","E3bg","Uncertain","T27",,,"4-Aminosalicylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7573","NOCC(=O)O","InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.87,23,"C=0.05M","E3bg","Uncertain","B62",,,"Aminoxyacetic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH","23+2", +"perrin_supp7573","NOCC(=O)O","InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)","pKa1",4.67,23,"C=0.05M","E3bg","Uncertain","B62",,,"Aminoxyacetic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A","23+2", +"perrin_supp7573","NOCC(=O)O","InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",4.15,"not_stated","C=0.005M","E3bg","Uncertain","T11",,,"Aminoxyacetic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7574","CCC(ON)C(=O)O","InChI=1S/C4H9NO3/c1-2-3(8-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKaH1",4.47,"not_stated","C=0.005M","E3bg","Uncertain","T11",,,"2-Aminoxy-n-butyric acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7575","CC(CC(=O)O)ON","InChI=1S/C4H9NO3/c1-3(8-5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKaH1",3.83,23,"C=0.05M","E3bg","Uncertain","B62",,,"3-Aminoxybutyric acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+2", +"perrin_supp7575","CC(CC(=O)O)ON","InChI=1S/C4H9NO3/c1-3(8-5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKa1",5.23,23,"C=0.05M","E3bg","Uncertain","B62",,,"3-Aminoxybutyric acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","23+2", +"perrin_supp7576","CCCCC(ON)C(=O)O","InChI=1S/C6H13NO3/c1-2-3-4-5(10-7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","pKaH1",4.43,"not_stated","C=0.005M","E3bg","Uncertain","T11",,,"2-Aminoxyhexanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7577","CC(C)CC(ON)C(=O)O","InChI=1S/C6H13NO3/c1-4(2)3-5(10-7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)","pKaH1",4.62,"not_stated","C=0.005M","E3bg","Uncertain","T11",,,"2-Aminoxyisocaproic acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7578","CC(C)C(ON)C(=O)O","InChI=1S/C5H11NO3/c1-3(2)4(9-6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)","pKaH1",4.55,"not_stated","C=0.005M","E3bg","Uncertain","T11",,,"2-Aminoxyisovaleric acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7579","NOC(C(=O)O)c1ccccc1","InChI=1S/C8H9NO3/c9-12-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)","pKaH1",4.03,"not_stated","C=0.005M","E3bg","Uncertain","T11",,,"α-Aminoxyphenylacetic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7581","CC(ON)C(=O)O","InChI=1S/C3H7NO3/c1-2(7-4)3(5)6/h2H,4H2,1H3,(H,5,6)","pKaH1",4.72,"not_stated","C=0.005M","E3bg","Uncertain","T11",,,"2-Aminoxypropionic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7582","NC(N)=NCCC[C@H](N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1","pKaH1",9.11,10,"C=0.01M","E3bg","Approximate","P17",,,"L-Arginine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7583","NC(=O)C[C@H](N)C(=O)O","InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1","pKa1",8.72,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant","E3bg","Approximate","F18",,,"Asparagine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7583","NC(=O)C[C@H](N)C(=O)O","InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1","pKaH1",2.14,25,"I=0.1(KNO3), ""mixed"" constants","E3bg","Approximate","R13",,,"Asparagine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7583","NC(=O)C[C@H](N)C(=O)O","InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1","pKa1",8.72,25,"I=0.1(KNO3), ""mixed"" constants","E3bg","Approximate","R13",,,"Asparagine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7583","NC(=O)C[C@H](N)C(=O)O","InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1","pKa1",9.13,15,"C=0.01M","E3bg","Approximate","P17",,,"Asparagine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7584","N#CCCN[C@@H](CC(N)=O)C(=O)O","InChI=1S/C7H11N3O3/c8-2-1-3-10-5(7(12)13)4-6(9)11/h5,10H,1,3-4H2,(H2,9,11)(H,12,13)/t5-/m0/s1","pKaH1",6.46,30,"I=0.15(KCl), C=0.005M “mixed” constant","E3bg","Approximate","F18",,,"asparagine, α-N-cyanoethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7587","O=C(O)C[C@H](NCc1ccccc1)C(=O)O","InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/t9-/m0/s1","pKaH1",2.06,30,"I=0.1(KCl), C=0.005, ""mixed"" constants","E3bg","Uncertain","S34",,,"aspartic acid, N-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7587","O=C(O)C[C@H](NCc1ccccc1)C(=O)O","InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/t9-/m0/s1","pKa1",3.34,30,"I=0.1(KCl), C=0.005, ""mixed"" constants","E3bg","Uncertain","S34",,,"aspartic acid, N-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7587","O=C(O)C[C@H](NCc1ccccc1)C(=O)O","InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/t9-/m0/s1","pKa2",9.07,30,"I=0.1(KCl), C=0.005, ""mixed"" constants","E3bg","Approximate","S34",,,"aspartic acid, N-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","30 (assumed)", +"perrin_supp7589","COC(=O)C[C@H](N)C(=O)O","InChI=1S/C5H9NO4/c1-10-4(7)2-3(6)5(8)9/h3H,2,6H2,1H3,(H,8,9)/t3-/m0/s1","pKaH1",8.62,25,"I=0.16(KNO3). f=0.75","E3bg","Approximate","C27",,,"Aspartic acid β-methyl ester","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7590","Br.NCCSC[C@H](NC(=O)c1ccccc1)C(N)=O","InChI=1S/C12H17N3O2S.BrH/c13-6-7-18-8-10(11(14)16)15-12(17)9-4-2-1-3-5-9;/h1-5,10H,6-8,13H2,(H2,14,16)(H,15,17);1H/t10-;/m0./s1","pKaH1",9.4,30,"Insufficient details","E3bg","Uncertain","W3a",,,"N(α)-Benzoyl-S-2-aminoethyl-L-cysteinamide hydrobromide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7591","Br.NCCCC[C@H](NC(=O)c1ccccc1)C(N)=O","InChI=1S/C13H19N3O2.BrH/c14-9-5-4-8-11(12(15)17)16-13(18)10-6-2-1-3-7-10;/h1-3,6-7,11H,4-5,8-9,14H2,(H2,15,17)(H,16,18);1H/t11-;/m0./s1","pKaH1",10.3,30,"insufficient details","E3bg","Uncertain","W3a",,,"N(α)-Benzoyl-L-lysinamide hydrobromide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7592","O=S(=O)(O)CCN(CCO)CCO","InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)","pKa1",7.5,0,"C=0.1M, ""mixed constant","E3bg","Approximate","G21",,,"N,N-Bis(2-hydroxyethyl)2-aminoethane, sulphonic acid-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7592","O=S(=O)(O)CCN(CCO)CCO","InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)","pKa1",7.17,20,"C=0.1M, ""mixed constant","E3bg","Approximate","G21",,,"N,N-Bis(2-hydroxyethyl)2-aminoethane, sulphonic acid-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7592","O=S(=O)(O)CCN(CCO)CCO","InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)","pKa1",6.9,37,"C=0.1M, ""mixed constant","E3bg","Approximate","G21",,,"N,N-Bis(2-hydroxyethyl)2-aminoethane, sulphonic acid-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7593","NC(=O)NCCC[C@H](N)C(=O)O","InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1","pKa1",9.69,20,"C=0.01M","E3bg","Approximate","P17",,,"L-Citrulline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7594","N[C@@H]1CONC1=O","InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1","pKaH1",4.5,10,"C=0.01M; I=0-0.2","E3bg","Approximate","N20",,,"Cycloserine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7594","N[C@@H]1CONC1=O","InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1","pKa1",7.74,10,"C=0.01M; I=0-0.2","E3bg","Approximate","N20",,,"Cycloserine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7594","N[C@@H]1CONC1=O","InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1","pKaH1",4.5,25,"C=0.01M; I=0-0.2","E3bg","Approximate","N20",,,"Cycloserine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7594","N[C@@H]1CONC1=O","InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1","pKa1",7.43,25,"C=0.01M; I=0-0.2","E3bg","Approximate","N20",,,"Cycloserine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7594","N[C@@H]1CONC1=O","InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1","pKaH1",4.46,40,"C=0.01M; I=0-0.2","E3bg","Approximate","N20",,,"Cycloserine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7594","N[C@@H]1CONC1=O","InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1","pKa1",7.29,40,"C=0.01M; I=0-0.2","E3bg","Approximate","N20",,,"Cycloserine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7594","N[C@@H]1CONC1=O","InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1","pKaH1",4.44,50,"C=0.01M; I=0-0.2","E3bg","Approximate","N20",,,"Cycloserine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7594","N[C@@H]1CONC1=O","InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1","pKa1",7.2,50,"C=0.01M; I=0-0.2","E3bg","Approximate","N20",,,"Cycloserine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7596","CC(=O)NCCSC[C@H](N)C(=O)O","InChI=1S/C7H14N2O3S/c1-5(10)9-2-3-13-4-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1","pKa1",8.65,20,"I=0.1(KNO3). ""mixed"" constant","E3bg","Approximate","H31",,,"L-Cysteine, S-(2-acetamidoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7597","CC(=O)NCCS(=O)(=O)C[C@H](N)C(=O)O","InChI=1S/C7H14N2O5S/c1-5(10)9-2-3-15(13,14)4-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1","pKa1",7.44,20,"I=0.1(KNO3). ""mixed"" constant","E3bg","Approximate","H31",,,"L-Cysteine, S-(2-acetamidoethyl)-S-dioxide-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7598","CC(=O)NCCS(=O)C[C@H](N)C(=O)O","InChI=1S/C7H14N2O4S/c1-5(10)9-2-3-14(13)4-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-,14?/m0/s1","pKa1",7.57,20,"I=0.1(KNO3). ""mixed"" constant","E3bg","Approximate","H31",,,"L-Cysteine, S-(2-acetamidoethyl)-S-oxide-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7600","NCCSC[C@H](N)C(=O)O","InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1","pKaH1",8.22,20,"I=0.1(KNO3), “mixed” constants","E3bg","Approximate","H31",,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7600","NCCSC[C@H](N)C(=O)O","InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1","pKa1",9.52,20,"I=0.1(KNO3), “mixed” constants","E3bg","Approximate","H31",,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7600","NCCSC[C@H](N)C(=O)O","InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1","pKaH1",8.37,20,"I=0.1(KNO3), “mixed” constants",,,"E13",,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7600","NCCSC[C@H](N)C(=O)O","InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1","pKa1",9.83,20,"I=0.1(KNO3), “mixed” constants",,,"E13",,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7603","CCOC(=O)CCSC[C@H](N)C(=O)O","InChI=1S/C8H15NO4S/c1-2-13-7(10)3-4-14-5-6(9)8(11)12/h6H,2-5,9H2,1H3,(H,11,12)/t6-/m0/s1","pKa1",8.65,30,"C=0.005M, I=0.3(KCl), ""mixed"" constant","E3bg","Uncertain","F16",,,"cysteine, S-carbethoxyethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7604","N[C@@H](CSCC(=O)O)C(=O)O","InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa2",8.95,20,"I=0.1(KNO3). ""mixed"" constant","E3bg","Approximate","H31",,,"L-Cysteine, S-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7605","N[C@@H](CS(=O)(=O)CC(=O)O)C(=O)O","InChI=1S/C5H9NO6S/c6-3(5(9)10)1-13(11,12)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa2",7.68,20,"I=0.1(KNO3). ""mixed"" constant","E3bg","Approximate","H31",,,"L-Cysteine, S-carboxymethyl-, S-dioxide-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7606","N[C@@H](CS(=O)CC(=O)O)C(=O)O","InChI=1S/C5H9NO5S/c6-3(5(9)10)1-12(11)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-,12?/m0/s1","pKa2",7.9,20,"I=0.1(KNO3), ""mixed"" constant","E3bg","Approximate","H31",,,"L-Cysteine, S-carboxymethyl-, S-oxide-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7607","N#CCCSC[C@H](N)C(=O)O","InChI=1S/C6H10N2O2S/c7-2-1-3-11-4-5(8)6(9)10/h5H,1,3-4,8H2,(H,9,10)/t5-/m0/s1","pKa1",8.6,30,"C=0.005M, I=0.3(KCl), ""mixed"" constant","E3bg","Uncertain","F16",,,"cysteine, S-cyanoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7608","NCC(=O)N[C@@H](CS)C(=O)O","InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa1",8.01,30,"I=0.1 (KCl), ""mixed"" constants, 96% pure material","E3bg","Uncertain","L23",,,"L-Cysteine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7608","NCC(=O)N[C@@H](CS)C(=O)O","InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa1",9.58,30,"I=0.1 (KCl), ""mixed"" constants, 96% pure material","E3bg","Uncertain","L23",,,"L-Cysteine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7608","NCC(=O)N[C@@H](CS)C(=O)O","InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa1",9.46,30,"From reaction with chloroacetamide","KIN","Uncertain","L23",,,"L-Cysteine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7609","N[C@@H](CSCCO)C(=O)O","InChI=1S/C5H11NO3S/c6-4(5(8)9)3-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1","pKa1",8.64,20,"I=0.1(KNO3).""mixed"" constant","E3bg","Approximate","H31",,,"L-Cysteine, S-(2-hydroxyethyl)-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7610","CSC[C@H](N)C(=O)O","InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1","pKa1",8.73,25,"I=0.1(KNO3), , concentration constant","E3bg","Approximate","L12",,,"L-Cysteine, S-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7610","CSC[C@H](N)C(=O)O","InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1","pKa1",8.97,25,"I=0.004-1.0, extrapolation against I^(1/2)","E3bg","Approximate","W25",,,"L-Cysteine, S-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7611","CCOC(=O)[C@@H](N)CS","InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1","pKa1",9.06,25,"I=0.16(KNO3) f =0.75","E3bg","Approximate","C27",,,"Cysteine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7611","CCOC(=O)[C@@H](N)CS","InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1","pKaH1",6.65,25,"I=0.16(KNO3) f =0.75","E3bg","Approximate","C27",,,"Cysteine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7611","CCOC(=O)[C@@H](N)CS","InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1","pKa1",9.05,30,"C=0.005M, I=03(KCl) ""mixed"" constants","E3bg","Uncertain","F16",,,"Cysteine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7611","CCOC(=O)[C@@H](N)CS","InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1","pKaH1",6.53,30,"C=0.005M, I=03(KCl) ""mixed"" constants","E3bg","Uncertain","F16",,,"Cysteine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7612","COC(=O)[C@@H](N)CS","InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1","pKaH1",6.65,25,"Corrected from I=0.1(KCl); f=0.772","E3bg","Approximate","H27",,,"Cysteine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7612","COC(=O)[C@@H](N)CS","InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1","pKa1",9.04,25,"Corrected from I=0.1(KCl); f=0.772","E3bg","Approximate","H27",,,"Cysteine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7613","COC(=O)[C@@H](N)CSC","InChI=1S/C5H11NO2S/c1-8-5(7)4(6)3-9-2/h4H,3,6H2,1-2H3/t4-/m0/s1","pKaH1",6.7,25,"Corrected from I=0.1(KCl) ; f=0.772","E3bg","Approximate","H26","Thermodynamic quantities are derived from the results",,"S-methyl Cysteine methyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7613","COC(=O)[C@@H](N)CSC","InChI=1S/C5H11NO2S/c1-8-5(7)4(6)3-9-2/h4H,3,6H2,1-2H3/t4-/m0/s1","pKaH1",6.39,37,"Corrected from I=0.1(KCl) ; f=0.772","E3bg","Approximate","H26","Thermodynamic quantities are derived from the results",,"S-methyl Cysteine methyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7613","COC(=O)[C@@H](N)CSC","InChI=1S/C5H11NO2S/c1-8-5(7)4(6)3-9-2/h4H,3,6H2,1-2H3/t4-/m0/s1","pKaH1",6.07,50,"Corrected from I=0.1(KCl) ; f=0.772","E3bg","Approximate","H26","Thermodynamic quantities are derived from the results",,"S-methyl Cysteine methyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7614","NCC[C@H](N)C(=O)O","InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1","pKaH2",1.87,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants","E3bg","Approximate","S10",,,"2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7614","NCC[C@H](N)C(=O)O","InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1","pKaH1",8.31,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants","E3bg","Approximate","S10",,,"2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7614","NCC[C@H](N)C(=O)O","InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1","pKa1",10.25,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants","E3bg","Approximate","S10",,,"2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7615","COC(=O)C(N)CCN","InChI=1S/C5H12N2O2/c1-9-5(8)4(7)2-3-6/h4H,2-3,6-7H2,1H3","pKaH1",8.74,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants","E3bg","Approximate","S10",,,"2,4-Diaminobutyric acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7615","COC(=O)C(N)CCN","InChI=1S/C5H12N2O2/c1-9-5(8)4(7)2-3-6/h4H,2-3,6-7H2,1H3","pKaH2",6.23,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants","E3bg","Approximate","S10",,,"2,4-Diaminobutyric acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7616","NC[C@H](N)C(=O)O","InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1","pKaH2",1.59,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants","E3bg","Approximate","S10",,,"2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7616","NC[C@H](N)C(=O)O","InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1","pKaH1",6.76,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants","E3bg","Approximate","S10",,,"2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7616","NC[C@H](N)C(=O)O","InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1","pKa1",9.34,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants","E3bg","Approximate","S10",,,"2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7617","COC(=O)C(N)CN","InChI=1S/C4H10N2O2/c1-8-4(7)3(6)2-5/h3H,2,5-6H2,1H3","pKaH1",8.33,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants","E3bg","Approximate","S10",,,"2,3-Diaminopropionic acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7617","COC(=O)C(N)CN","InChI=1S/C4H10N2O2/c1-8-4(7)3(6)2-5/h3H,2,5-6H2,1H3","pKaH2",4.86,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants","E3bg","Approximate","S10",,,"2,3-Diaminopropionic acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7619","CCSCCC(N)C(=O)O","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)","pKa1",9.02,25,"I=0.1(KNO3), concentration constant","E3bg","Approximate","L12",,,"DL-Ethionine-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7620","CCNc1ccccc1C(=O)O","InChI=1S/C9H11NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)","pKaH1",1.85,22,"C=0.002-0.005M; I=0.1 (KCl)","E3bg","Uncertain","U2",,,"2-Ethylaminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7620","CCNc1ccccc1C(=O)O","InChI=1S/C9H11NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)","pKa1",5.75,22,"C=0.002-0.005M; I=0.1 (KCl)","E3bg","Uncertain","U2",,,"2-Ethylaminobenzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7623","NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C13H19N5O6/c14-4-10(19)17-9(3-7-5-15-6-16-7)12(22)18-8(13(23)24)1-2-11(20)21/h5-6,8-9H,1-4,14H2,(H,15,16)(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t8-,9-/m0/s1","pKa1",6.65,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant","E3bg","Approximate","S13",,,"L-Glutamic acid, glycyl-L-histidyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7627","N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C8H14N2O6/c9-4(3-11)7(14)10-5(8(15)16)1-2-6(12)13/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1","pKaH1",2.94,25,"I=0.15(KCl), C=0.002M, concentration constants","E3bg","Approximate","F13",,,"L-Glutamic acid, L-seryl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7627","N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C8H14N2O6/c9-4(3-11)7(14)10-5(8(15)16)1-2-6(12)13/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1","pKa1",4.34,25,"I=0.15(KCl), C=0.002M, concentration constants","E3bg","Approximate","F13",,,"L-Glutamic acid, L-seryl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7627","N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C8H14N2O6/c9-4(3-11)7(14)10-5(8(15)16)1-2-6(12)13/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1","pKa2",7.42,25,"I=0.15(KCl), C=0.002M, concentration constants","E3bg","Approximate","F13",,,"L-Glutamic acid, L-seryl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7628","COC(=O)CC[C@H](N)C(=O)OC","InChI=1S/C7H13NO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4,8H2,1-2H3/t5-/m0/s1","pKaH1",7.03,25,"Corrected from I=0.1(KCl) ; f+=0.772","E3bg","Approximate","H26",,,"Glutamic acid dimethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7630","NC(=O)CC[C@H](N)C(=O)O","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1","pKaH1",2.17,25,"I=0.1(KNO3). ""mixed"" constants","E3bg","Approximate","R13",,,"Glutamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7630","NC(=O)CC[C@H](N)C(=O)O","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1","pKa1",9.01,25,"I=0.1(KNO3). ""mixed"" constants","E3bg","Approximate","R13",,,"Glutamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7630","NC(=O)CC[C@H](N)C(=O)O","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1","pKaH1",9.34,15,"C=0.01M","E3bg","Approximate","P17",,,"Glutamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7632","CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O","InChI=1S/C14H20N6O6/c1-8(21)16-4-11(22)17-5-12(23)20-10(2-9-3-15-7-19-9)14(26)18-6-13(24)25/h3,7,10H,2,4-6H2,1H3,(H,15,19)(H,16,21)(H,17,22)(H,18,26)(H,20,23)(H,24,25)/t10-/m0/s1","pKaH1",3.29,25,"I=0.16, ""mixed"" constants","E3bg","Approximate","B105",,,"glycine, acetylglycylglycyl-L-histidyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7632","CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O","InChI=1S/C14H20N6O6/c1-8(21)16-4-11(22)17-5-12(23)20-10(2-9-3-15-7-19-9)14(26)18-6-13(24)25/h3,7,10H,2,4-6H2,1H3,(H,15,19)(H,16,21)(H,17,22)(H,18,26)(H,20,23)(H,24,25)/t10-/m0/s1","pKa1",6.9,25,"I=0.16, ""mixed"" constants","E3bg","Approximate","B105",,,"glycine, acetylglycylglycyl-L-histidyl-","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7633","C[C@H](NCc1ccccc1)C(=O)NCC(=O)O","InChI=1S/C12H16N2O3/c1-9(12(17)14-8-11(15)16)13-7-10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3,(H,14,17)(H,15,16)/t9-/m0/s1","pKaH1",3.28,25,"I=0.12(NaCl), , ""mixed"" constants","E","Approximate","S4",,,"glycine, N-benzylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7633","C[C@H](NCc1ccccc1)C(=O)NCC(=O)O","InChI=1S/C12H16N2O3/c1-9(12(17)14-8-11(15)16)13-7-10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3,(H,14,17)(H,15,16)/t9-/m0/s1","pKa1",7.05,25,"I=0.12(NaCl), , ""mixed"" constants","E","Approximate","S4",,,"glycine, N-benzylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7634","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKa1",8.753,0,"I=0.01 to 0.10","E1a","Reliable","D3","Thermodynamic quantities are derived from the results",,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7634","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKa1",8.6632,5,"I=0.01 to 0.10","E1a","Reliable","D3","Thermodynamic quantities are derived from the results",,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7634","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKa1",8.5777,10,"I=0.01 to 0.10","E1a","Reliable","D3","Thermodynamic quantities are derived from the results",,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7634","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKa1",8.4924,15,"I=0.01 to 0.10","E1a","Reliable","D3","Thermodynamic quantities are derived from the results",,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7634","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKa1",8.4133,20,"I=0.01 to 0.10","E1a","Reliable","D3","Thermodynamic quantities are derived from the results",,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7634","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKa1",8.3327,25,"I=0.01 to 0.10","E1a","Reliable","D3","Thermodynamic quantities are derived from the results",,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7634","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKa1",8.256,30,"I=0.01 to 0.10","E1a","Reliable","D3","Thermodynamic quantities are derived from the results",,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7634","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKa1",8.1819,35,"I=0.01 to 0.10","E1a","Reliable","D3","Thermodynamic quantities are derived from the results",,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7634","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKa1",8.1134,40,"I=0.01 to 0.10","E1a","Reliable","D3","Thermodynamic quantities are derived from the results",,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7634","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKa1",8.0421,45,"I=0.01 to 0.10","E1a","Reliable","D3","Thermodynamic quantities are derived from the results",,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7634","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKa1",7.9795,50,"I=0.01 to 0.10","E1a","Reliable","D3","Thermodynamic quantities are derived from the results",,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7634","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKa1",7.9097,55,"I=0.01 to 0.10","E1a","Reliable","D3","Thermodynamic quantities are derived from the results",,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7634","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKaH1",1.81,25,"C=0.02M","E3bg","Approximate","R9",,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7634","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKa1",8.27,25,"C=0.02M","E3bg","Approximate","R9",,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7634","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKa1",8.7,0,"C=0.1M, ""mixed"" constant","E3bg","Uncertain","G21",,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7634","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKa1",8.35,20,"C=0.1M, ""mixed"" constant","E3bg","Uncertain","G21",,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7634","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKa1",8.2,37,"C=0.1M, ""mixed"" constant","E3bg","Uncertain","G21",,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7635","COCCN(CCOC)CC(=O)O","InChI=1S/C8H17NO4/c1-12-5-3-9(4-6-13-2)7-8(10)11/h3-7H2,1-2H3,(H,10,11)","pKaH1",1.89,25,"C=0.02M","E3bg","Approximate","R9",,,"glycine, N,N-bis(2-methoxyethyl) -","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7635","COCCN(CCOC)CC(=O)O","InChI=1S/C8H17NO4/c1-12-5-3-9(4-6-13-2)7-8(10)11/h3-7H2,1-2H3,(H,10,11)","pKa1",8.3,25,"C=0.02M","E3bg","Approximate","R9",,,"glycine, N,N-bis(2-methoxyethyl) -","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7636","O=C(O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)OCc1ccccc1","InChI=1S/C18H21N5O6/c24-15(8-21-18(28)29-10-12-4-2-1-3-5-12)23-14(6-13-7-19-11-22-13)17(27)20-9-16(25)26/h1-5,7,11,14H,6,8-10H2,(H,19,22)(H,20,27)(H,21,28)(H,23,24)(H,25,26)/t14-/m0/s1","pKaH1",6.7,25,"I=0.1(KCl)","E3bg","Uncertain","K33",,,"glycine, N-carbobenzoxyglycyl-L-histidyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7638","CN(CC(=O)O)C1CCCCC1","InChI=1S/C9H17NO2/c1-10(7-9(11)12)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,11,12)","pKaH1",1.96,25,"C=0.02M","E3bg","Approximate","R9",,,"glycine, N-cyclohexyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7638","CN(CC(=O)O)C1CCCCC1","InChI=1S/C9H17NO2/c1-10(7-9(11)12)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,11,12)","pKa1",10.71,25,"C=0.02M","E3bg","Approximate","R9",,,"glycine, N-cyclohexyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7639","CCN(CC)CC(=O)O","InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)","pKaH1",1.97,25,"C=0.02M","E3bg","Approximate","R9",,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7639","CCN(CC)CC(=O)O","InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)","pKa1",10.51,25,"C=0.02M","E3bg","Approximate","R9",,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7639","CCN(CC)CC(=O)O","InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)","pKaH1",2.04,25,"I=0.1(KCl), ""mixed"" constants","E3bh","Approximate","I5",,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7639","CCN(CC)CC(=O)O","InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)","pKa1",10.47,25,"I=0.1(KCl), ""mixed"" constants","E3bh","Approximate","I5",,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7640","CN(C)CC(=O)O","InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)","pKaH1",2.06,25,"C=0.02M","E3bg","Approximate","R9",,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7640","CN(C)CC(=O)O","InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)","pKa1",9.88,25,"C=0.02M","E3bg","Approximate","R9",,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7640","CN(C)CC(=O)O","InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)","pKaH1",2.08,25,"I=0.1(KCl), ""mixed"" constants","E3bh","Approximate","I5",,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7640","CN(C)CC(=O)O","InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)","pKa1",9.8,25,"I=0.1(KCl), ""mixed"" constants","E3bh","Approximate","I5",,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7641","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH2",8.04,30,"I=0.15 (KCl), C=0.005M, ""mixed"" constant","E3bg","Approximate","F18",," Other measurements: K19","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7642","NCC(=O)N[C@@H](CS)C(=O)NCC(=O)O","InChI=1S/C7H13N3O4S/c8-1-5(11)10-4(3-15)7(14)9-2-6(12)13/h4,15H,1-3,8H2,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1","pKaH1",7.82,30,"I=0.1 (KCl), , ""mixed"" constants","E3bg","Uncertain","L23",,,"glycine, glycyl-L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7642","NCC(=O)N[C@@H](CS)C(=O)NCC(=O)O","InChI=1S/C7H13N3O4S/c8-1-5(11)10-4(3-15)7(14)9-2-6(12)13/h4,15H,1-3,8H2,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1","pKa1",9.04,30,"I=0.1 (KCl), , ""mixed"" constants","E3bg","Uncertain","L23",,,"glycine, glycyl-L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7643","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKaH1",3.3,25,"I=0.16, concentration constants","E3bg","Approximate","K26",," Other measurements: K19","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7643","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKa1",7.96,25,"I=0.16, concentration constants","E3bg","Approximate","K26",," Other measurements: K19","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7643","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKa1",7.79,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant","E3bg","Approximate","F18",," Other measurements: K19","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7644","NCC(=O)NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)","pKaH1",3.25,25,"I=0.16, concentration constants","E3bg","Approximate","K26",," Other measurements: K19","glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7644","NCC(=O)NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)","pKa1",7.98,25,"I=0.16, concentration constants","E3bg","Approximate","K26",," Other measurements: K19","glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7644","NCC(=O)NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)","pKa1",7.63,30,"I=0.15(KCl), C=0.005M, ""mixed"" constants","E3bg","Approximate","F18",," Other measurements: K19","glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7646","N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O","InChI=1S/C8H12N4O3/c9-6(1-5-2-10-4-12-5)8(15)11-3-7(13)14/h2,4,6H,1,3,9H2,(H,10,12)(H,11,15)(H,13,14)/t6-/m0/s1","pKa1",5.96,25,"C=0.01-0.001M, I=0.1(KCl), concentration constants","E3bg","Approximate","S13",,,"glycine, L-histidyl-","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7646","N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O","InChI=1S/C8H12N4O3/c9-6(1-5-2-10-4-12-5)8(15)11-3-7(13)14/h2,4,6H,1,3,9H2,(H,10,12)(H,11,15)(H,13,14)/t6-/m0/s1","pKa2",7.82,25,"C=0.01-0.001M, I=0.1(KCl), concentration constants","E3bg","Approximate","S13",,,"glycine, L-histidyl-","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7649","NCC(N)=O","InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)","pKaH1",8.8,0,"C=0.1M, ""mixed"" constant","E3bg","Uncertain","G21",,,"Glycine amide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7649","NCC(N)=O","InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)","pKaH1",8.2,20,"C=0.1M, ""mixed"" constant","E3bg","Uncertain","G21",,,"Glycine amide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7649","NCC(N)=O","InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)","pKaH1",7.7,37,"C=0.1M, ""mixed"" constant","E3bg","Uncertain","G21",,,"Glycine amide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7650","NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1","InChI=1S/C21H26N6O5/c22-18(28)11-24-19(29)16(9-15-10-23-13-25-15)26-20(30)17-7-4-8-27(17)21(31)32-12-14-5-2-1-3-6-14/h1-3,5-6,10,13,16-17H,4,7-9,11-12H2,(H2,22,28)(H,23,25)(H,24,29)(H,26,30)/t16-,17-/m0/s1","pKaH1",6.42,25,"C=0.05M, as nitrate, I=0.11(NaNO3), ""mixed"" constant","E3bg","Approximate","K25",,,"glycine, amide, carbobenzoxy-L-prolyl-L-histidyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7651","CCOC(=O)CN","InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3","pKaH1",7.69,25,"Corrected from I=0.1(KCl) f+=0.772","E3bg","Approximate","H26","Thermodynamic quantities are derived from the results","ther measurements: C26","Glycine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7651","CCOC(=O)CN","InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3","pKaH1",7.4,37,"Corrected from I=0.1(KCl) f+=0.772","E3bg","Approximate","H26","Thermodynamic quantities are derived from the results","ther measurements: C26","Glycine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7651","CCOC(=O)CN","InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3","pKaH1",7.09,50,"Corrected from I=0.1(KCl) f+=0.772","E3bg","Approximate","H26","Thermodynamic quantities are derived from the results","ther measurements: C26","Glycine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7651","CCOC(=O)CN","InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3","pKaH1",8.38,0,"Concentration constant, average for I=0.01, 0.10(KBr)","E3bg","Approximate","W21",,"ther measurements: C26","Glycine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7651","CCOC(=O)CN","InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3","pKaH1",7.72,25,"Average for results at I=0.05, 0.075, 0.10","E3bg","Approximate","W21",,"ther measurements: C26","Glycine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7651","CCOC(=O)CN","InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3","pKaH1",7.41,35.5,"I=0.1","E3bg","Approximate","W21",,"ther measurements: C26","Glycine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7651","CCOC(=O)CN","InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3","pKaH1",7.25,41.95,"I=0.1","E3bg","Approximate","W21",,"ther measurements: C26","Glycine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7651","CCOC(=O)CN","InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3","pKaH1",7.1,49.45,"I=0.1","E3bg","Approximate","W21",,"ther measurements: C26","Glycine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7651","CCOC(=O)CN","InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3","pKaH1",7.84,20,"Titration of hydrochloride","E3bg","Approximate","C29","Thermodynamic quantities are derived from the results","ther measurements: C26","Glycine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7651","CCOC(=O)CN","InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3","pKaH1",7.75,25,"Titration of hydrochloride","E3bg","Approximate","C29","Thermodynamic quantities are derived from the results","ther measurements: C26","Glycine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7651","CCOC(=O)CN","InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3","pKaH1",7.65,30,"Titration of hydrochloride","E3bg","Approximate","C29","Thermodynamic quantities are derived from the results","ther measurements: C26","Glycine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7651","CCOC(=O)CN","InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3","pKaH1",7.56,35,"Titration of hydrochloride","E3bg","Approximate","C29","Thermodynamic quantities are derived from the results","ther measurements: C26","Glycine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7651","CCOC(=O)CN","InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3","pKaH1",7.48,40,"Titration of hydrochloride","E3bg","Approximate","C29","Thermodynamic quantities are derived from the results","ther measurements: C26","Glycine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7651","CCOC(=O)CN","InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3","pKaH1",7.38,45,"Titration of hydrochloride","E3bg","Approximate","C29","Thermodynamic quantities are derived from the results","ther measurements: C26","Glycine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7653","CCOC(=O)CN(CC)CC","InChI=1S/C8H17NO2/c1-4-9(5-2)7-8(10)11-6-3/h4-7H2,1-3H3","pKaH1",7.82,25,"C=0.02M","E3bg","Approximate","R9",,,"glycine, ethyl ester, N,N-diethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7654","COC(=O)CN","InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3","pKaH1",7.66,25,"Corrected from I=0.1(KCl); f+=0.772","E3bg","Approximate","H26","Thermodynamic quantities are derived from the results",,"Glycine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7654","COC(=O)CN","InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3","pKaH1",7.33,37,"Corrected from I=0.1(KCl); f+=0.772","E3bg","Approximate","H26","Thermodynamic quantities are derived from the results",,"Glycine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7654","COC(=O)CN","InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3","pKaH1",7,50,"Corrected from I=0.1(KCl); f+=0.772","E3bg","Approximate","H26","Thermodynamic quantities are derived from the results",,"Glycine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7656","CCOC(=O)CNC(=O)CN","InChI=1S/C6H12N2O3/c1-2-11-6(10)4-8-5(9)3-7/h2-4,7H2,1H3,(H,8,9)","pKaH1",7.76,25,"Corrected from I=0.1(KCl); f+=0.772","E3bg","Approximate","H25",,,"glycine, glycyl-, ethyl ester-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7657","N=C(N)NOCC(=O)O","InChI=1S/C3H7N3O3/c4-3(5)6-9-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)","pKaH1",2.68,23,"C=0.05M","E3bg","Uncertain","B62",,,"Guanidinyloxyacetic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+2", +"perrin_supp7657","N=C(N)NOCC(=O)O","InChI=1S/C3H7N3O3/c4-3(5)6-9-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)","pKa1",7.51,23,"C=0.05M","E3bg","Uncertain","B62",,,"Guanidinyloxyacetic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","23+2", +"perrin_supp7658","N=C(N)NOCCCC(=O)O","InChI=1S/C5H11N3O3/c6-5(7)8-11-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)","pKaH1",4.07,23,"C=0.05M","E3bg","Uncertain","B62",,,"γ-Guanidinyloxybutyric acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+2", +"perrin_supp7658","N=C(N)NOCCCC(=O)O","InChI=1S/C5H11N3O3/c6-5(7)8-11-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)","pKa1",7.59,23,"C=0.05M","E3bg","Uncertain","B62",,,"γ-Guanidinyloxybutyric acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A","23+2", +"perrin_supp7660","CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C12H17N5O5/c1-7(18)14-4-10(19)15-5-11(20)17-9(12(21)22)2-8-3-13-6-16-8/h3,6,9H,2,4-5H2,1H3,(H,13,16)(H,14,18)(H,15,19)(H,17,20)(H,21,22)/t9-/m0/s1","pKaH1",3.08,25,"I=0.16, ""mixed"" constants","E3bg","Approximate","B105",,,"L-Histidine, acetylglycylglycyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7660","CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C12H17N5O5/c1-7(18)14-4-10(19)15-5-11(20)17-9(12(21)22)2-8-3-13-6-16-8/h3,6,9H,2,4-5H2,1H3,(H,13,16)(H,14,18)(H,15,19)(H,17,20)(H,21,22)/t9-/m0/s1","pKa1",7.18,25,"I=0.16, ""mixed"" constants","E3bg","Approximate","B105",,,"L-Histidine, acetylglycylglycyl-","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7664","N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O","InChI=1S/C13H15N3O2/c14-12(13(17)18)6-11-8-16(9-15-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H,17,18)/t12-/m0/s1","pKaH2",1.96,25,"C=0.01-0.001M, I=0.1(KCl)","E3bg","Approximate","W7",,,"histidine, 1-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7664","N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O","InChI=1S/C13H15N3O2/c14-12(13(17)18)6-11-8-16(9-15-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H,17,18)/t12-/m0/s1","pKaH1",5.36,25,"C=0.01-0.001M, I=0.1(KCl)","E3bg","Approximate","W7",,,"histidine, 1-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7664","N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O","InChI=1S/C13H15N3O2/c14-12(13(17)18)6-11-8-16(9-15-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H,17,18)/t12-/m0/s1","pKa1",9.3,25,"C=0.01-0.001M, I=0.1(KCl)","E3bg","Approximate","W7",,,"histidine, 1-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7665","O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C17H20N4O5/c22-15(21-14(16(23)24)8-13-9-18-11-20-13)6-7-19-17(25)26-10-12-4-2-1-3-5-12/h1-5,9,11,14H,6-8,10H2,(H,18,20)(H,19,25)(H,21,22)(H,23,24)/t14-/m0/s1","pKaH1",2.69,25,"I=0.02-0.1(KCl)","E3bg","Approximate","P40",,,"L-Histidine, N-benzyloxycarbonyl-β-alanyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7665","O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O","InChI=1S/C17H20N4O5/c22-15(21-14(16(23)24)8-13-9-18-11-20-13)6-7-19-17(25)26-10-12-4-2-1-3-5-12/h1-5,9,11,14H,6-8,10H2,(H,18,20)(H,19,25)(H,21,22)(H,23,24)/t14-/m0/s1","pKa1",6.964,25,"I=0.02-0.1(KCl)","E3bg","Approximate","P40",,,"L-Histidine, N-benzyloxycarbonyl-β-alanyl-","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7672","NC(=O)C(N)Cc1c[nH]cn1","InChI=1S/C6H10N4O/c7-5(6(8)11)1-4-2-9-3-10-4/h2-3,5H,1,7H2,(H2,8,11)(H,9,10)","pKaH1",7.53,25,"C=0.01-0.001M, I=0.1(KCl), concentration constants","E3bg","Approximate","S13",,,"DL-Histidine, amide-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7673","NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1","InChI=1S/C13H16N4O/c14-12(13(15)18)6-11-8-17(9-16-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H2,15,18)/t12-/m0/s1","pKaH1",7.63,25,"C=0.01-0.001M, I=0.1 (KCl), f_H+=0.782, concentration constants","E3bg","Approximate","S15",,,"histidine, 1-benzyl- amide-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7673","NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1","InChI=1S/C13H16N4O/c14-12(13(15)18)6-11-8-17(9-16-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H2,15,18)/t12-/m0/s1","pKaH2",4.9,25,"C=0.01-0.001M, I=0.1 (KCl), f_H+=0.782, concentration constants","E3bg","Approximate","S15",,,"histidine, 1-benzyl- amide-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7674","NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O","InChI=1S/C10H16N6O3/c11-2-8(17)14-4-9(18)16-7(10(12)19)1-6-3-13-5-15-6/h3,5,7H,1-2,4,11H2,(H2,12,19)(H,13,15)(H,14,17)(H,16,18)/t7-/m0/s1","pKaH1",8.11,25,"C=0.01-0.001M, I=0.1(KCl), concentration constants","E3bg","Approximate","S13",,,"L-Histidine, amide, glycylglycyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7674","NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O","InChI=1S/C10H16N6O3/c11-2-8(17)14-4-9(18)16-7(10(12)19)1-6-3-13-5-15-6/h3,5,7H,1-2,4,11H2,(H2,12,19)(H,13,15)(H,14,17)(H,16,18)/t7-/m0/s1","pKaH2",6.61,25,"C=0.01-0.001M, I=0.1(KCl), concentration constants","E3bg","Approximate","S13",,,"L-Histidine, amide, glycylglycyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7675","NNC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C6H11N5O/c7-5(6(12)11-8)1-4-2-9-3-10-4/h2-3,5H,1,7-8H2,(H,9,10)(H,11,12)/t5-/m0/s1","pKaH2",5.32,25,"C=0.01-0.001M, I=0.1(KCl)","E3bg","Approximate","W7",,,"Histidine hydrazide","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7675","NNC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C6H11N5O/c7-5(6(12)11-8)1-4-2-9-3-10-4/h2-3,5H,1,7-8H2,(H,9,10)(H,11,12)/t5-/m0/s1","pKaH1",7.58,25,"C=0.01-0.001M, I=0.1(KCl)","E3bg","Approximate","W7",,,"Histidine hydrazide","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7675","NNC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C6H11N5O/c7-5(6(12)11-8)1-4-2-9-3-10-4/h2-3,5H,1,7-8H2,(H,9,10)(H,11,12)/t5-/m0/s1","pKa1",11.12,25,"C=0.01-0.001M, I=0.1(KCl)","E3bg","Approximate","W7",,,"Histidine hydrazide","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7676","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH1",7.23,25,"Corrected from I=0.1 (KCl), f+==0.772","E3bg","Approximate","H27",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7676","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH2",5.01,25,"Corrected from I=0.1 (KCl), f+==0.772","E3bg","Approximate","H27",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7676","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH1",7.82,0,"Insufficient details","E3bg","Uncertain","A38",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7676","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH2",5.62,0,"Insufficient details","E3bg","Uncertain","A38",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7676","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH1",7.32,25,"Insufficient details","E3bg","Uncertain","A38",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7676","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH2",5.3,25,"Insufficient details","E3bg","Uncertain","A38",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7676","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH1",6.94,45,"Insufficient details","E3bg","Uncertain","A38",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7676","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH2",5.12,45,"Insufficient details","E3bg","Uncertain","A38",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7676","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH1",8.02,0,"I=0.25 (KCl)","E3bg","Uncertain","A39",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7676","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH2",5.84,0,"I=0.25 (KCl)","E3bg","Uncertain","A39",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7676","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH1",7.58,15,"I=0.25 (KCl)","E3bg","Uncertain","A39",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7676","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH2",5.51,15,"I=0.25 (KCl)","E3bg","Uncertain","A39",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7676","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH1",7.34,25,"I=0.25 (KCl)","E3bg","Uncertain","A39",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7676","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH2",5.39,25,"I=0.25 (KCl)","E3bg","Uncertain","A39",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7676","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH1",7.06,40,"I=0.25 (KCl)","E3bg","Uncertain","A39",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7676","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH2",5.16,40,"I=0.25 (KCl)","E3bg","Uncertain","A39",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7676","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH1",7.3,25,"I=0.16(KNO3). f_+ 0.75","E3bg","Approximate","C27",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7676","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH2",5.35,25,"I=0.16(KNO3). f_+ 0.75","E3bg","Approximate","C27",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7676","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH1",7.6,25,"C=0.01-0.001M , I=0.1(KCl)","E3bg","Approximate","W7",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7676","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pKaH2",5.39,25,"C=0.01-0.001M , I=0.1(KCl)","E3bg","Approximate","W7",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7676","COC(=O)[C@@H](N)Cc1cnc[nH]1","InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1","pK(imino)",11.1,25,"C=0.01-0.001M , I=0.1(KCl)","E3bg","Approximate","W7",,,"Histidine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"other","25 (assumed)", +"perrin_supp7680","O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1","InChI=1S/C12H14N6O2/c19-11-9(1-7-3-13-5-15-7)17-12(20)10(18-11)2-8-4-14-6-16-8/h3-6,9-10H,1-2H2,(H,13,15)(H,14,16)(H,17,20)(H,18,19)/t9-,10-/m0/s1","pKaH1",6.77,25,"C=0.01-0.001M, I=0.1(KCl), concentration constants","E3bg","Approximate","S14",,,"cyclo-Histidylhistidyl","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7680","O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1","InChI=1S/C12H14N6O2/c19-11-9(1-7-3-13-5-15-7)17-12(20)10(18-11)2-8-4-14-6-16-8/h3-6,9-10H,1-2H2,(H,13,15)(H,14,16)(H,17,20)(H,18,19)/t9-,10-/m0/s1","pKaH2",5.61,25,"C=0.01-0.001M, I=0.1(KCl), concentration constants","E3bg","Approximate","S14",,,"cyclo-Histidylhistidyl","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7683","NC(CCS)C(=O)O","InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)","pKa1",8.7,30,"C=0.005M, I=0.3(KCl), constants","E3bg","Uncertain","F16",,,"DL-Homocysteine","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7683","NC(CCS)C(=O)O","InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)","pKa2",10.46,30,"C=0.005M, I=0.3(KCl), constants","E3bg","Uncertain","F16",,,"DL-Homocysteine","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7686","O=C(O)Cc1c[nH]cn1","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","pKaH1",2.84,25,"C=0.01-0.001M, I=0.1 (KCl), f_H+=0.782, concentration constants","E3bg","Approximate","S15",,,"4(5)-Imidazolylacetic acid","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7686","O=C(O)Cc1c[nH]cn1","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","pKa1",7.46,25,"C=0.01-0.001M, I=0.1 (KCl), f_H+=0.782, concentration constants","E3bg","Approximate","S15",,,"4(5)-Imidazolylacetic acid","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7686","O=C(O)Cc1c[nH]cn1","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","pKaH1",3.13,0,"I=0.25(KCl)","E3bg","Uncertain","A39",,,"4(5)-Imidazolylacetic acid","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7686","O=C(O)Cc1c[nH]cn1","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","pKa1",7.86,0,"I=0.25(KCl)","E3bg","Uncertain","A39",,,"4(5)-Imidazolylacetic acid","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7686","O=C(O)Cc1c[nH]cn1","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","pKaH1",3.15,15,"I=0.25(KCl)","E3bg","Uncertain","A39",,,"4(5)-Imidazolylacetic acid","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7686","O=C(O)Cc1c[nH]cn1","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","pKa1",7.58,15,"I=0.25(KCl)","E3bg","Uncertain","A39",,,"4(5)-Imidazolylacetic acid","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7686","O=C(O)Cc1c[nH]cn1","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","pKaH1",3.24,25,"I=0.25(KCl)","E3bg","Uncertain","A39",,,"4(5)-Imidazolylacetic acid","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7686","O=C(O)Cc1c[nH]cn1","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","pKa1",7.4,25,"I=0.25(KCl)","E3bg","Uncertain","A39",,,"4(5)-Imidazolylacetic acid","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7686","O=C(O)Cc1c[nH]cn1","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","pKaH1",3.25,40,"I=0.25(KCl)","E3bg","Uncertain","A39",,,"4(5)-Imidazolylacetic acid","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7686","O=C(O)Cc1c[nH]cn1","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","pKa1",7.15,40,"I=0.25(KCl)","E3bg","Uncertain","A39",,,"4(5)-Imidazolylacetic acid","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7687","CC[C@H](C)[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","pKa1",9.785,25,"Corrected from I=0.1(KCl), f+=0.772","E3bg","Approximate","H25",,,"Isoleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7688","CC[C@@](C)(O)[C@H](N)C(=O)O","InChI=1S/C6H13NO3/c1-3-6(2,10)4(7)5(8)9/h4,10H,3,7H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","pKaH1",2.25,,,,,"K6",,,"isoleucine, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7688","CC[C@@](C)(O)[C@H](N)C(=O)O","InChI=1S/C6H13NO3/c1-3-6(2,10)4(7)5(8)9/h4,10H,3,7H2,1-2H3,(H,8,9)/t4-,6-/m1/s1","pKa1",9,,,,,"K6",,,"isoleucine, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7690","CC[C@H](C)[C@H](N)C(=O)OC","InChI=1S/C7H15NO2/c1-4-5(2)6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t5-,6-/m0/s1","pKaH1",7.542,25,"Corrected from I=0.1(KCl), f=0.772","E3bg","Approximate","H25",,,"Isoleucine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7692","CC(C)C(O)[C@H](N)C(=O)O","InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5?/m0/s1","pKaH1(threo)",2.32,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants","E3bg","Approximate","K38",,,"leucine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7692","CC(C)C(O)[C@H](N)C(=O)O","InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5?/m0/s1","pKaH2(threo)",9.23,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants","E3bg","Approximate","K38",,,"leucine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7692","CC(C)C(O)[C@H](N)C(=O)O","InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5?/m0/s1","pKaH1(erythro)",2.64,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants","E3bg","Approximate","K38",,,"leucine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","20 (assumed)", +"perrin_supp7692","CC(C)C(O)[C@H](N)C(=O)O","InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5?/m0/s1","pKaH2(erythro)",9.17,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants","E3bg","Approximate","K38",,,"leucine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","20 (assumed)", +"perrin_supp7693","CC(C)C(O)[C@](C)(N)C(=O)O","InChI=1S/C7H15NO3/c1-4(2)5(9)7(3,8)6(10)11/h4-5,9H,8H2,1-3H3,(H,10,11)/t5?,7-/m0/s1","pKaH1(threo)",2.62,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants","E3bg","Approximate","K38",,,"leucine, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7693","CC(C)C(O)[C@](C)(N)C(=O)O","InChI=1S/C7H15NO3/c1-4(2)5(9)7(3,8)6(10)11/h4-5,9H,8H2,1-3H3,(H,10,11)/t5?,7-/m0/s1","pKaH2(threo)",9.54,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants","E3bg","Approximate","K38",,,"leucine, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7693","CC(C)C(O)[C@](C)(N)C(=O)O","InChI=1S/C7H15NO3/c1-4(2)5(9)7(3,8)6(10)11/h4-5,9H,8H2,1-3H3,(H,10,11)/t5?,7-/m0/s1","pKaH1(erythro)",2.47,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants","E3bg","Approximate","K38",,,"leucine, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","20 (assumed)", +"perrin_supp7693","CC(C)C(O)[C@](C)(N)C(=O)O","InChI=1S/C7H15NO3/c1-4(2)5(9)7(3,8)6(10)11/h4-5,9H,8H2,1-3H3,(H,10,11)/t5?,7-/m0/s1","pKaH2(erythro)",9.62,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants","E3bg","Approximate","K38",,,"leucine, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","20 (assumed)", +"perrin_supp7695","CCOC(=O)[C@@H](N)CC(C)C","InChI=1S/C8H17NO2/c1-4-11-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3/t7-/m0/s1","pKaH1",7.66,25,"Corrected from I=0.1(kc1); 0.772","E3bg","Approximate","H26","Thermodynamic quantities are derived from the results",,"Leucine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7695","CCOC(=O)[C@@H](N)CC(C)C","InChI=1S/C8H17NO2/c1-4-11-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3/t7-/m0/s1","pKaH1",7.35,37,"Corrected from I=0.1(kc1); 0.772","E3bg","Approximate","H26","Thermodynamic quantities are derived from the results",,"Leucine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7695","CCOC(=O)[C@@H](N)CC(C)C","InChI=1S/C8H17NO2/c1-4-11-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3/t7-/m0/s1","pKaH1",7.06,50,"Corrected from I=0.1(kc1); 0.772","E3bg","Approximate","H26","Thermodynamic quantities are derived from the results",,"Leucine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7696","COC(=O)[C@@H](N)CC(C)C","InChI=1S/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t6-/m0/s1","pKaH1",7.62,25,"Corrected from I=0.11(KCl), f+= 0.772","E3bg","Approximate","H26",,,"Leucine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7696","COC(=O)[C@@H](N)CC(C)C","InChI=1S/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t6-/m0/s1","pKaH1",7.63,25,"C=0.007M, I=0.05(KNO3)","E3bg","Approximate","L7a",,,"Leucine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7697","COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1","InChI=1S/C13H22N4O3/c1-8(2)4-11(13(19)20-3)17-12(18)10(14)5-9-6-15-7-16-9/h6-8,10-11H,4-5,14H2,1-3H3,(H,15,16)(H,17,18)/t10-,11-/m0/s1","pKaH2",6.12,25,"C=0.01-0.001M, I=0.1 (KCl)","E3bg","Approximate","W7",,,"L-Leucine methyl ester L-histidyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7697","COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1","InChI=1S/C13H22N4O3/c1-8(2)4-11(13(19)20-3)17-12(18)10(14)5-9-6-15-7-16-9/h6-8,10-11H,4-5,14H2,1-3H3,(H,15,16)(H,17,18)/t10-,11-/m0/s1","pKaH1",7.88,25,"C=0.01-0.001M, I=0.1 (KCl)","E3bg","Approximate","W7",,,"L-Leucine methyl ester L-histidyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7697","COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1","InChI=1S/C13H22N4O3/c1-8(2)4-11(13(19)20-3)17-12(18)10(14)5-9-6-15-7-16-9/h6-8,10-11H,4-5,14H2,1-3H3,(H,15,16)(H,17,18)/t10-,11-/m0/s1","pKa1",11.6,25,"C=0.01-0.001M, I=0.1 (KCl)","E3bg","Approximate","W7",,,"L-Leucine methyl ester L-histidyl-","['manual_no_smiles']",1,,"perrin_supp",,"A",, +"perrin_supp7698","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKaH1",9.06,25,"I=0.1(NaClO4), f+=0.775","E3bg","Approximate","N27",,,"Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7698","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKa1",10.54,25,"I=0.1(NaClO4), f+=0.775","E3bg","Approximate","N27",,,"Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7698","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKaH1",9.03,20,"C=0.01M","E3bg","Approximate","P17",,,"Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7698","NCCCC[C@H](N)C(=O)O","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKaH1",9.03,20,"C=0.01M","E3bg","Approximate","H31",,,"Lysine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7699","CC(=O)N[C@@H](CCCCN)C(=O)O","InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1","pKa1",10.53,20,"I=0.1, ""mixed"" constant","E3bg","Approximate","H31",,,"lysine, α-N-acetyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7700","CC(=O)NCCCC[C@H](N)C(=O)O","InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1","pKa1",9.46,20,"I=0.1(KNO3)., ""mixed"" constant","E3bg","Approximate","H31",,,"lysine, omega-N-acetyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7704","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKaH1",2.13,10,"I=0.05","E3bg","Approximate","P14","Thermodynamic quantities are derived from the results",,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7704","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",9.73,10,"I=0.05","E3bg","Approximate","P14","Thermodynamic quantities are derived from the results",,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7704","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKaH1",2.125,25,"I=0.05","E3bg","Approximate","P14","Thermodynamic quantities are derived from the results",,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7704","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",9.28,25,"I=0.05","E3bg","Approximate","P14","Thermodynamic quantities are derived from the results",,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7704","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKaH1",2.125,30,"I=0.05","E3bg","Approximate","P14","Thermodynamic quantities are derived from the results",,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7704","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",9.15,30,"I=0.05","E3bg","Approximate","P14","Thermodynamic quantities are derived from the results",,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7704","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKaH1",2.12,40,"I=0.05","E3bg","Approximate","P14","Thermodynamic quantities are derived from the results",,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7704","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",8.92,40,"I=0.05","E3bg","Approximate","P14","Thermodynamic quantities are derived from the results",,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7704","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",9.04,25,"I=0.1(KNO3), concentration constant","E3bg","Approximate","L12",,,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7704","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",9.08,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant","E3bg","Approximate","F18",,,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7704","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",9.31,18,"C=0.01M","E3bg","Approximate","P17",,,"Methionine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7705","CSCCC(C)(N)C(=O)O","InChI=1S/C6H13NO2S/c1-6(7,5(8)9)3-4-10-2/h3-4,7H2,1-2H3,(H,8,9)","pKaH1",9.45,30,"I=0.15 (KCl), constant","E3bg","Approximate","F18",,,"DL-Methionine, a-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7706","CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O","InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1","pKa1",7.4,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant","E3bg","Approximate","F18",,,"L-Methionine, L-methionyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7707","COC(=O)[C@@H](N)CCSC","InChI=1S/C6H13NO2S/c1-9-6(8)5(7)3-4-10-2/h5H,3-4,7H2,1-2H3/t5-/m0/s1","pKaH1",7.09,25,"Corrected from I=0.1 (KCl) ; f+= 0.772 contained traces of free acid","E3bg","Uncertain","H26",,,"Methionine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7708","O=C(O)C#CCN1CCOCC1","InChI=1S/C8H11NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h3-7H2,(H,10,11)","pKaH1",1.79,20,"C=0.01M","E3bg","Approximate","J7",,,"4-Morpholinobut-2-ynoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7708","O=C(O)C#CCN1CCOCC1","InChI=1S/C8H11NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h3-7H2,(H,10,11)","pKa1",5.57,20,"C=0.01M","E3bg","Approximate","J7",,,"4-Morpholinobut-2-ynoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7710","CCCC[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","pKa1",9.879,25,"Corrected from I=0.1(KCl); f+ - 0.772","E3bg","Approximate","H25",,,"Norleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7710","CCCC[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","pKa1",9.63,30,"DL-isomer, I=0.15(KCl), C=0.005M, ""mixed"" constant","E3bg","Approximate","F18",,,"Norleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7710","CCCC[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","pKa1",9.92,18,"C=0.01M","E3bg","Approximate","P17",,,"Norleucine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7712","CCCC(O)[C@H](N)C(=O)O","InChI=1S/C6H13NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4?,5-/m0/s1","pKaH1(threo)",2.37,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants","E3bg","Approximate","K38",,,"3-hydroxy- Norleucine","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7712","CCCC(O)[C@H](N)C(=O)O","InChI=1S/C6H13NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4?,5-/m0/s1","pKaH2(threo)",9.22,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants","E3bg","Approximate","K38",,,"3-hydroxy- Norleucine","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7712","CCCC(O)[C@H](N)C(=O)O","InChI=1S/C6H13NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4?,5-/m0/s1","pKaH1(erythro)",2.37,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants","E3bg","Approximate","K38",,,"3-hydroxy- Norleucine","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","20 (assumed)", +"perrin_supp7712","CCCC(O)[C@H](N)C(=O)O","InChI=1S/C6H13NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4?,5-/m0/s1","pKaH2(erythro)",9.2,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants","E3bg","Approximate","K38",,,"3-hydroxy- Norleucine","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","20 (assumed)", +"perrin_supp7713","CCCC[C@H](N)C(=O)OC","InChI=1S/C7H15NO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5,8H2,1-2H3/t6-/m0/s1","pKaH1",7.682,25,"Corrected from I=0.1 (KCl); f+= 0.772","E3bg","Approximate","H25",,,"Norleucine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7714","CCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",9.869,25,"Corrected from I=0.1M(KCl); f+=0.772","E3bg","Approximate","H25",,,"Norvaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7714","CCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",9.87,19,"C=0.01M","E3bg","Approximate","P17",,,"Norvaline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7716","CCC(O)[C@H](N)C(=O)O","InChI=1S/C5H11NO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3?,4-/m0/s1","pKaH1(threo)",2.32,20,"I=0.1 (KCl), C=0.001M, - ""mixed"" constants","E3bg","Approximate","K38",,,"3-hydroxy- Norvaline","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7716","CCC(O)[C@H](N)C(=O)O","InChI=1S/C5H11NO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3?,4-/m0/s1","pKaH2(threo)",9.12,20,"I=0.1 (KCl), C=0.001M, - ""mixed"" constants","E3bg","Approximate","K38",,,"3-hydroxy- Norvaline","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7716","CCC(O)[C@H](N)C(=O)O","InChI=1S/C5H11NO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3?,4-/m0/s1","pKaH1(erythro)",2.44,20,"I=0.1 (KCl), C=0.001M, - ""mixed"" constants","E3bg","Approximate","K38",,,"3-hydroxy- Norvaline","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","20 (assumed)", +"perrin_supp7716","CCC(O)[C@H](N)C(=O)O","InChI=1S/C5H11NO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3?,4-/m0/s1","pKaH2(erythro)",9.19,20,"I=0.1 (KCl), C=0.001M, - ""mixed"" constants","E3bg","Approximate","K38",,,"3-hydroxy- Norvaline","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","20 (assumed)", +"perrin_supp7717","CCC[C@H](N)C(=O)OC","InChI=1S/C6H13NO2/c1-3-4-5(7)6(8)9-2/h5H,3-4,7H2,1-2H3/t5-/m0/s1","pKaH1",7.662,25,"Corrected from I=0.1(KCl) f+=0.772","E3bg","Approximate","H25",,,"Norvaline methyl ester","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7720","CSC(C)(C)[C@H](N)C(=O)O","InChI=1S/C6H13NO2S/c1-6(2,10-3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1","pKaH2",8.48,22,"C=0.004M, I=0.1(KNO3) ""mixed"" constant","E3bg","Approximate","S59",,,"penicillamine, S-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7721","COC(=O)[C@@H](N)C(C)(C)S","InChI=1S/C6H13NO2S/c1-6(2,10)4(7)5(8)9-3/h4,10H,7H2,1-3H3/t4-/m1/s1","pKaH1",6.3,22,"C=0.004M, I=0.1(KNO3). ""mixed"" constants","E3bg","Approximate","S59",,,"Penicillamine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7721","COC(=O)[C@@H](N)C(C)(C)S","InChI=1S/C6H13NO2S/c1-6(2,10)4(7)5(8)9-3/h4,10H,7H2,1-3H3/t4-/m1/s1","pKa1",9.17,22,"C=0.004M, I=0.1(KNO3). ""mixed"" constants","E3bg","Approximate","S59",,,"Penicillamine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7723","NC(CC(=O)O)c1ccccc1","InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","pKa1",9,30,"I=0, C=0.005M, ""mixed"" constant","E3bg","Approximate","F17",,,"DL-β-Phenylalanine","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7723","NC(CC(=O)O)c1ccccc1","InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","pKaH1",2.28,0,"(m) Low I","E3bg","Approximate","I11",,,"DL-β-Phenylalanine","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7723","NC(CC(=O)O)c1ccccc1","InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","pKa1",9.95,0,"(m) Low I","E3bg","Approximate","I11",,,"DL-β-Phenylalanine","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7723","NC(CC(=O)O)c1ccccc1","InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","pKaH1",2.21,10,"(m) Low I","E3bg","Approximate","I11",,,"DL-β-Phenylalanine","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7723","NC(CC(=O)O)c1ccccc1","InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","pKa1",9.66,10,"(m) Low I","E3bg","Approximate","I11",,,"DL-β-Phenylalanine","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7723","NC(CC(=O)O)c1ccccc1","InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","pKaH1",2.2,20,"(m) Low I","E3bg","Approximate","I11",,,"DL-β-Phenylalanine","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7723","NC(CC(=O)O)c1ccccc1","InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","pKa1",9.38,20,"(m) Low I","E3bg","Approximate","I11",,,"DL-β-Phenylalanine","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7723","NC(CC(=O)O)c1ccccc1","InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","pKaH1",2.23,30,"(m) Low I","E3bg","Approximate","I11",,,"DL-β-Phenylalanine","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7723","NC(CC(=O)O)c1ccccc1","InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","pKa1",9.15,30,"(m) Low I","E3bg","Approximate","I11",,,"DL-β-Phenylalanine","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7723","NC(CC(=O)O)c1ccccc1","InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","pKaH1",2.2,40,"(m) Low I","E3bg","Approximate","I11",,,"DL-β-Phenylalanine","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7723","NC(CC(=O)O)c1ccccc1","InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","pKa1",8.89,40,"(m) Low I","E3bg","Approximate","I11",,,"DL-β-Phenylalanine","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7723","NC(CC(=O)O)c1ccccc1","InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","pKa1",9.33,20,"C=0.01M","E3bg","Approximate","P17",,,"DL-β-Phenylalanine","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7723","NC(CC(=O)O)c1ccccc1","InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","pKaH1",2.14,10,"C=0.01M","E3bg","Approximate","A36",,,"DL-β-Phenylalanine","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7723","NC(CC(=O)O)c1ccccc1","InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","pKa1",9.75,10,"C=0.01M","E3bg","Approximate","A36",,,"DL-β-Phenylalanine","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7723","NC(CC(=O)O)c1ccccc1","InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","pKaH1",2.2,25,"C=0.01M","E3bg","Approximate","A36",,,"DL-β-Phenylalanine","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7723","NC(CC(=O)O)c1ccccc1","InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","pKa1",9.31,25,"C=0.01M","E3bg","Approximate","A36",,,"DL-β-Phenylalanine","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7723","NC(CC(=O)O)c1ccccc1","InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","pKaH1",2.21,40,"C=0.01M","E3bg","Approximate","A36",,,"DL-β-Phenylalanine","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7723","NC(CC(=O)O)c1ccccc1","InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","pKa1",8.96,40,"C=0.01M","E3bg","Approximate","A36",,,"DL-β-Phenylalanine","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7726","N#CCCNC(CC(=O)O)c1ccccc1","InChI=1S/C12H14N2O2/c13-7-4-8-14-11(9-12(15)16)10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,8-9H2,(H,15,16)","pKaH1",6.6,30,"I=0.15, ""mixed"" constant","E3bg","Uncertain","F17",,,"DL-β-Phenylalanine, N-cyanoethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7727","CC(C#N)CNC(CC(=O)O)c1ccccc1","InChI=1S/C13H16N2O2/c1-10(8-14)9-15-12(7-13(16)17)11-5-3-2-4-6-11/h2-6,10,12,15H,7,9H2,1H3,(H,16,17)","pKaH1",6.35,30,"I=0.15, ""mixed"" constant","E3bg","Uncertain","F17",,,"DL-β-Phenylalanine, N-2-cyanopropyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7728","N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O","InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1","pKa1",9.03,20,"C=0.01M","E3bg","Approximate","P17",,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7730","CC(=O)CCNC(CC(=O)O)c1ccccc1","InChI=1S/C13H17NO3/c1-10(15)7-8-14-12(9-13(16)17)11-5-3-2-4-6-11/h2-6,12,14H,7-9H2,1H3,(H,16,17)","pKa1",8.6,30,"I=0.15, ""mixed"" constant","E3bg","Uncertain","F17",,,"DL-β-Phenylalanine, N-methylcarbonylethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7731","C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O","InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1","pKaH1",2.218,25,"Low values of I","E",,"H14",,,"phenylalanine, α-methyl-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7732","CS(=O)(=O)CCNC(CC(=O)O)c1ccccc1","InChI=1S/C12H17NO4S/c1-18(16,17)8-7-13-11(9-12(14)15)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H,14,15)","pKaH1",5.87,30,"I=0.15, ""mixed"" constant","E3bg","Uncertain","F17",,,"DL-β-Phenylalanine, N-methylsulphonylethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7733","CC(C)(C)OC(=O)CC(N)c1ccccc1","InChI=1S/C13H19NO2/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3","pKaH1",6.64,20,,"E",,"B55",,,"DL-β-Phenylalanine t-butyl ester","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7734","CCOC(=O)C[C@@H](N)c1ccccc1","InChI=1S/C11H15NO2/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10H,2,8,12H2,1H3/t10-/m1/s1","pKaH1",7.12,25,"Corrected from I=0.1 (KCl) f+=0.772","E3bg","Approximate","B55",,,"β-Phenylalanine ethyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7735","COC(=O)C[C@@H](N)c1ccccc1","InChI=1S/C10H13NO2/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m1/s1","pKaH1",7.05,25,"Corrected from I=0.1 (KCl) f+=0.772","E3bg","Approximate","H26",,,"β-Phenylalanine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7735","COC(=O)C[C@@H](N)c1ccccc1","InChI=1S/C10H13NO2/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m1/s1","pKaH1",6.73,37,"Corrected from I=0.1 (KCl) f+=0.772","E3bg","Approximate","H26",,,"β-Phenylalanine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7735","COC(=O)C[C@@H](N)c1ccccc1","InChI=1S/C10H13NO2/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m1/s1","pKaH1",6.41,50,"Corrected from I=0.1 (KCl) f+=0.772","E3bg","Approximate","H26",,,"β-Phenylalanine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7735","COC(=O)C[C@@H](N)c1ccccc1","InChI=1S/C10H13NO2/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m1/s1","pKaH1",7,25,"C=0.007M, I=0.05(KNO3)","E3bg","Approximate","L7b",,,"β-Phenylalanine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7735","COC(=O)C[C@@H](N)c1ccccc1","InChI=1S/C10H13NO2/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m1/s1","pKaH1",7.18,20,"C=0.007M, I=0.05(KNO3)","E",,"B55","Thermodynamic quantities are derived from the results",,"β-Phenylalanine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7736","O=C(O)[C@H](CO)Nc1ccccc1","InChI=1S/C9H11NO3/c11-6-8(9(12)13)10-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H,12,13)/t8-/m0/s1","pKaH1(threo)",2.13,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants","E3bg","Approximate","K38",,,"Phenylserine","['OPSIN_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7736","O=C(O)[C@H](CO)Nc1ccccc1","InChI=1S/C9H11NO3/c11-6-8(9(12)13)10-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H,12,13)/t8-/m0/s1","pKaH2(threo)",8.82,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants","E3bg","Approximate","K38",,,"Phenylserine","['OPSIN_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7736","O=C(O)[C@H](CO)Nc1ccccc1","InChI=1S/C9H11NO3/c11-6-8(9(12)13)10-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H,12,13)/t8-/m0/s1","pKaH1(erythro)",2.08,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants","E3bg","Approximate","K38",,,"Phenylserine","['OPSIN_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH","20 (assumed)", +"perrin_supp7736","O=C(O)[C@H](CO)Nc1ccccc1","InChI=1S/C9H11NO3/c11-6-8(9(12)13)10-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H,12,13)/t8-/m0/s1","pKaH2(erythro)",8.86,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants","E3bg","Approximate","K38",,,"Phenylserine","['OPSIN_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH","20 (assumed)", +"perrin_supp7736","O=C(O)[C@H](CO)Nc1ccccc1","InChI=1S/C9H11NO3/c11-6-8(9(12)13)10-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H,12,13)/t8-/m0/s1","pKaH2",8.86,17,"C=0.01M","E3bg","Approximate","P17",,,"Phenylserine","['OPSIN_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7737","O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1","InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)","pKa1","<3",,"C=0.1M, ""mixed"" constants","E3bg","Uncertain","G21",,,"Piperazine-N,N'-bis-(2-ethanesulphonic acid)","['chemaxon_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7737","O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1","InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)","pKa2",7.02,0,"C=0.1M, ""mixed"" constants","E3bg","Approximate","G21",,,"Piperazine-N,N'-bis-(2-ethanesulphonic acid)","['chemaxon_name1', 'pubchem_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7737","O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1","InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)","pKa2",6.82,20,"C=0.1M, ""mixed"" constants","E3bg","Approximate","G21",,,"Piperazine-N,N'-bis-(2-ethanesulphonic acid)","['chemaxon_name1', 'pubchem_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7737","O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1","InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)","pKa2",6.7,37,"C=0.1M, ""mixed"" constants","E3bg","Approximate","G21",,,"Piperazine-N,N'-bis-(2-ethanesulphonic acid)","['chemaxon_name1', 'pubchem_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7738","O=C(O)C#CCN1CCNCC1","InChI=1S/C8H12N2O2/c11-8(12)2-1-5-10-6-3-9-4-7-10/h9H,3-7H2,(H,11,12)","pKaH1",2.78,20,"C=0.01M","E3bg","Approximate","J7",,,"4-Piperazinobut-2-ynoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7738","O=C(O)C#CCN1CCNCC1","InChI=1S/C8H12N2O2/c11-8(12)2-1-5-10-6-3-9-4-7-10/h9H,3-7H2,(H,11,12)","pKa1",9.28,20,"C=0.01M","E3bg","Approximate","J7",,,"4-Piperazinobut-2-ynoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7739","O=C(O)C1CCCCN1","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)","pKaH2",10.38,20,"I=0.1(KNO3). ""mixed"" constant","E3bg","Approximate","H31",,,"Piperidine-2-carboxylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7740","O=C(O)C#CCN1CCCCC1","InChI=1S/C9H13NO2/c11-9(12)5-4-8-10-6-2-1-3-7-10/h1-3,6-8H2,(H,11,12)","pKaH1",1.78,20,"C=0.01M","E3bg","Approximate","J7",,,"Piperidinobut-2-ynoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7740","O=C(O)C#CCN1CCCCC1","InChI=1S/C9H13NO2/c11-9(12)5-4-8-10-6-2-1-3-7-10/h1-3,6-8H2,(H,11,12)","pKa1",8.03,20,"C=0.01M","E3bg","Approximate","J7",,,"Piperidinobut-2-ynoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7741","O=C(O)Cc1ccccn1","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","pKaH1",2.57,25,"I=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants","E3bg","Approximate","S15",,,"2-Pyridylacetic acid","['OPSIN_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7741","O=C(O)Cc1ccccn1","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","pKa1",5.68,25,"I=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants","E3bg","Approximate","S15",,,"2-Pyridylacetic acid","['OPSIN_name1', 'pubchem_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7742","O=C(O)C#CCN1CCCC1","InChI=1S/C8H11NO2/c10-8(11)4-3-7-9-5-1-2-6-9/h1-2,5-7H2,(H,10,11)","pKaH1",1.76,20,"C=0.01M","E3bg","Approximate","J7",,,"4-Pyrrolidinobut-2-ynoic-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7742","O=C(O)C#CCN1CCCC1","InChI=1S/C8H11NO2/c10-8(11)4-3-7-9-5-1-2-6-9/h1-2,5-7H2,(H,10,11)","pKa1",8.25,20,"C=0.01M","E3bg","Approximate","J7",,,"4-Pyrrolidinobut-2-ynoic-acid","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7743","CNCC(=O)O","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","pKaH1",2.12,20,"I=0.001-0.008, extrapolated to I=0","E3bg","Approximate","I10",,,"Sarcosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7743","CNCC(=O)O","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","pKa1",10.19,20,"I=0.001-0.008, extrapolated to I=0","E3bg","Approximate","I10",,,"Sarcosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7743","CNCC(=O)O","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","pKaH1",2.09,30,"I=0.001-0.008, extrapolated to I=0","E3bg","Approximate","I10",,,"Sarcosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7743","CNCC(=O)O","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","pKa1",10.08,30,"I=0.001-0.008, extrapolated to I=0","E3bg","Approximate","I10",,,"Sarcosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7744","CN(CC(=O)O)C(=O)CNC(=O)CN","InChI=1S/C7H13N3O4/c1-10(4-7(13)14)6(12)3-9-5(11)2-8/h2-4,8H2,1H3,(H,9,11)(H,13,14)","pKaH1",3.3,25,"I=0.16, concentration constants","E3bg","Uncertain","K26",,,"sarcosine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7744","CN(CC(=O)O)C(=O)CNC(=O)CN","InChI=1S/C7H13N3O4/c1-10(4-7(13)14)6(12)3-9-5(11)2-8/h2-4,8H2,1H3,(H,9,11)(H,13,14)","pKa1",8.4,25,"I=0.16, concentration constants","E3bg","Uncertain","K26",,,"sarcosine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7745","N[C@@H](C[SeH])C(=O)O","InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKaH1",2.01,"not_stated","Extrapolation to C=0","E3bg, O5","Uncertain","H47",,,"Selenocysteine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7745","N[C@@H](C[SeH])C(=O)O","InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKa1",5.24,"not_stated","Extrapolation to C=0","E3bg, O5","Uncertain","H47",,,"Selenocysteine","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7745","N[C@@H](C[SeH])C(=O)O","InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKa2",9.96,"not_stated","Extrapolation to C=0","E3bg, O5","Uncertain","H47",,,"Selenocysteine","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7746","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",9.26,25,"Corrected from I=0.1 (KCl) ; f+=0.772","E3bg","Approximate","H25","Thermodynamic quantities are derived from the results",,"Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7746","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",8.977,37,"Corrected from I=0.1 (KCl) ; f+=0.772","E3bg","Approximate","H25","Thermodynamic quantities are derived from the results",,"Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7746","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",8.685,50,"Corrected from I=0.1 (KCl) ; f+=0.772","E3bg","Approximate","H25","Thermodynamic quantities are derived from the results",,"Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7746","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",9.34,20,"C=0.01M","E3bg","Approximate","P17",,,"Serine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7748","COC(=O)[C@@H](N)CO","InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/t3-/m0/s1","pKaH1",7.03,25,"Corrected from I=0.1(KCl); f+= 0.772","E3bg","Approximate","H25","Thermodynamic quantities are derived from the results",,"Serine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7748","COC(=O)[C@@H](N)CO","InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/t3-/m0/s1","pKaH1",6.724,37,"Corrected from I=0.1(KCl); f+= 0.772","E3bg","Approximate","H25","Thermodynamic quantities are derived from the results",,"Serine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7748","COC(=O)[C@@H](N)CO","InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/t3-/m0/s1","pKaH1",6.412,50,"Corrected from I=0.1(KCl); f+= 0.772","E3bg","Approximate","H25","Thermodynamic quantities are derived from the results",,"Serine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7748","COC(=O)[C@@H](N)CO","InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/t3-/m0/s1","pKaH1",7.04,25,"C=0.007M, I=0.05(KNO3)","E3bg","Approximate","L7b",,,"Serine methyl ester","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7749","C[C@@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","pKaH1",2.21,20,"I=0.001-0.008, extrapolated to I=0","E3bg","Approximate","I10",,,"Threonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7749","C[C@@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","pKa1",9.26,20,"I=0.001-0.008, extrapolated to I=0","E3bg","Approximate","I10",,,"Threonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7749","C[C@@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","pKaH1",2.14,30,"I=0.001-0.008, extrapolated to I=0","E3bg","Approximate","I10",,,"Threonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7749","C[C@@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","pKa1",9.01,30,"I=0.001-0.008, extrapolated to I=0","E3bg","Approximate","I10",,,"Threonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7749","C[C@@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","pKa1",9.12,20,"C=0.01M","E3bg","Approximate","P17",,,"Threonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7749","C[C@@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","pKaH1",2.29,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants","E3bg","Approximate","K38",,,"Threonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7749","C[C@@H](O)[C@H](N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1","pKa1",9.16,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants","E3bg","Approximate","K38",,,"Threonine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7750","C[C@@H](O)[C@](C)(N)C(=O)O","InChI=1S/C5H11NO3/c1-3(7)5(2,6)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)/t3-,5+/m1/s1","pKaH1",2.33,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants","E3bg","Approximate","K38",,,"threonine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7750","C[C@@H](O)[C@](C)(N)C(=O)O","InChI=1S/C5H11NO3/c1-3(7)5(2,6)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)/t3-,5+/m1/s1","pKa1",9.58,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants","E3bg","Approximate","K38",,,"threonine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7751","Cc1ccc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1.Cl","InChI=1S/C13H21N5O3S.ClH/c1-9-4-6-10(7-5-9)22(20,21)18-11(12(14)19)3-2-8-17-13(15)16;/h4-7,11,18H,2-3,8H2,1H3,(H2,14,19)(H4,15,16,17);1H/t11-;/m0./s1","pKaH1",9.5,30,"Insufficient details","E3bg","Uncertain","W3a",,,"N(α)-Tosyl-L-argininamide hydrochloride","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7751","Cc1ccc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1.Cl","InChI=1S/C13H21N5O3S.ClH/c1-9-4-6-10(7-5-9)22(20,21)18-11(12(14)19)3-2-8-17-13(15)16;/h4-7,11,18H,2-3,8H2,1H3,(H2,14,19)(H4,15,16,17);1H/t11-;/m0./s1","pKaH1",9.6,30,"Insufficient details","O","Uncertain","W3a",,,"N(α)-Tosyl-L-argininamide hydrochloride","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7752","Br.Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(N)=O)cc1","InChI=1S/C13H21N3O3S.BrH/c1-10-5-7-11(8-6-10)20(18,19)16-12(13(15)17)4-2-3-9-14;/h5-8,12,16H,2-4,9,14H2,1H3,(H2,15,17);1H/t12-;/m0./s1","pKaH(alpha-imino group)",9.6,30,"Insufficient details","E3bg","Uncertain","W3a",,,"N(α)-Tosyl-L-lysinamide hydrobromide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7752","Br.Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(N)=O)cc1","InChI=1S/C13H21N3O3S.BrH/c1-10-5-7-11(8-6-10)20(18,19)16-12(13(15)17)4-2-3-9-14;/h5-8,12,16H,2-4,9,14H2,1H3,(H2,15,17);1H/t12-;/m0./s1","pKaH1",9.7,30,"Insufficient details","O","Uncertain","W3a",,,"N(α)-Tosyl-L-lysinamide hydrobromide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7752","Br.Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(N)=O)cc1","InChI=1S/C13H21N3O3S.BrH/c1-10-5-7-11(8-6-10)20(18,19)16-12(13(15)17)4-2-3-9-14;/h5-8,12,16H,2-4,9,14H2,1H3,(H2,15,17);1H/t12-;/m0./s1","pKaH(epsilon-imino group)",10.7,30,"Insufficient details","E3bg","Uncertain","W3a",,,"N(α)-Tosyl-L-lysinamide hydrobromide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7753","O=S(=O)(O)CCNC(CO)(CO)CO","InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)","pKa1",7.92,0,"C=0.1M, ""mixed"" constant","E3bg","Approximate","G21",,,"N-Tris(hydroxymethyl)methyl-2-aminoethanesulphonic acid","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7753","O=S(=O)(O)CCNC(CO)(CO)CO","InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)","pKa1",7.5,20,"C=0.1M, ""mixed"" constant","E3bg","Approximate","G21",,,"N-Tris(hydroxymethyl)methyl-2-aminoethanesulphonic acid","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7753","O=S(=O)(O)CCNC(CO)(CO)CO","InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)","pKa1",7.14,37,"C=0.1M, ""mixed"" constant","E3bg","Approximate","G21",,,"N-Tris(hydroxymethyl)methyl-2-aminoethanesulphonic acid","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7754","O=C(O)CNC(CO)(CO)CO","InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)","pKaH1","~2.3",,"C=0.1M, ""mixed"" constants","E3bg","Uncertain","G21",,,"N-Tris(hydroxymethyl)methylglycine","['cirpy_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7754","O=C(O)CNC(CO)(CO)CO","InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)","pKa1",8.6,0,"C=0.1M, ""mixed"" constants","E3bg","Uncertain","G21",,,"N-Tris(hydroxymethyl)methylglycine","['cirpy_name1', 'pubchem_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7754","O=C(O)CNC(CO)(CO)CO","InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)","pKa1",8.15,20,"C=0.1M, ""mixed"" constants","E3bg","Uncertain","G21",,,"N-Tris(hydroxymethyl)methylglycine","['cirpy_name1', 'pubchem_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7754","O=C(O)CNC(CO)(CO)CO","InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)","pKa1",7.8,37,"C=0.1M, ""mixed"" constants","E3bg","Uncertain","G21",,,"N-Tris(hydroxymethyl)methylglycine","['cirpy_name1', 'pubchem_name1']",2,,"perrin_supp",,"A",, +"perrin_supp7755","N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","pKa1",9.57,20,"C=0.01M","E3bg","Approximate","P17",,,"Tryptophan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7755","N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","pKaH1",2.46,2,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants","O5","Approximate","H32",,,"Tryptophan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7755","N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","pKa1",10,2,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants","O5","Approximate","H32",,,"Tryptophan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7755","N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","pKaH1",2.46,25,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants","O5","Approximate","H32",,,"Tryptophan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7755","N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","pKa1",9.41,25,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants","O5","Approximate","H32",,,"Tryptophan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7755","N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","pKaH1",2.46,44,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants","O5","Approximate","H32",,,"Tryptophan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7755","N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","pKa1",8.89,44,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants","O5","Approximate","H32",,,"Tryptophan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7755","N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","pKa1",9.4,25,"C=0.015M, I=0.1(KCl)","E3bg","Approximate","H32",,,"Tryptophan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7755","N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","pKa1",8.9,44,"C=0.015M, I=0.1(KCl)","E3bg","Approximate","H32",,,"Tryptophan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7755","N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","pKaH2(indole)",-6.23,"not_stated","C=3x10-4M. HI scale, in aq. H2SO4 solutions, protonation on indole ring","O6","Uncertain","A47",,,"Tryptophan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7757","COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12","InChI=1S/C12H14N2O2/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h2-5,7,10,14H,6,13H2,1H3/t10-/m0/s1","pKaH1",7.29,25,"Corrected from I=0.1(KCl), , f+=0.772, contained traces of free amino-acid","E3bg","Uncertain","H26",,,"Tryptophan methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7759","C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1","pKaH1(LL)",3.22,25,"I=0.1, LL-isomer","E3bg","Approximate","W18",,,"tyrosine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7759","C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1","pKaH2(LL)",8.08,25,"I=0.1, LL-isomer","E3bg","Approximate","W18",,,"tyrosine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7759","C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1","pKaH3(LL)",10.24,25,"I=0.1, LL-isomer","E3bg","Approximate","W18",,,"tyrosine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7760","N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C12H14N2O3/c13-6-1-7-14-11(12(16)17)8-9-2-4-10(15)5-3-9/h2-5,11,14-15H,1,7-8H2,(H,16,17)/t11-/m0/s1","pKaH1",6.5,30,"I=0.15 (KCl), C=0.0025M, ""mixed"" constant","E3bg","Uncertain","F15",,,"tyrosine, N-cyanoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7760","N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C12H14N2O3/c13-6-1-7-14-11(12(16)17)8-9-2-4-10(15)5-3-9/h2-5,11,14-15H,1,7-8H2,(H,16,17)/t11-/m0/s1","pK(phenol)",9.95,30,"pK of phenolic group","E3bg","Uncertain","F15",,,"tyrosine, N-cyanoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"other","30 (assumed)", +"perrin_supp7760","N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C12H14N2O3/c13-6-1-7-14-11(12(16)17)8-9-2-4-10(15)5-3-9/h2-5,11,14-15H,1,7-8H2,(H,16,17)/t11-/m0/s1","pK(phenol)",10,30,"pK of phenolic group","O5","Uncertain","F15",,,"tyrosine, N-cyanoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"other","30 (assumed)", +"perrin_supp7761","N#CCCN(CCC#N)[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C15H17N3O3/c16-7-1-9-18(10-2-8-17)14(15(20)21)11-12-3-5-13(19)6-4-12/h3-6,14,19H,1-2,9-11H2,(H,20,21)/t14-/m0/s1","pKaH1",4.13,30,"I=0.15 (KCl), C=0.0025M, ""mixed"" constant","E3bg","Uncertain","F15",,,"tyrosine, N,N-dicyanoethyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7761","N#CCCN(CCC#N)[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C15H17N3O3/c16-7-1-9-18(10-2-8-17)14(15(20)21)11-12-3-5-13(19)6-4-12/h3-6,14,19H,1-2,9-11H2,(H,20,21)/t14-/m0/s1","pK(phenol)",10.02,30,"pK of phenolic group","O5, E3bg","Uncertain","F15",,,"tyrosine, N,N-dicyanoethyl-","['manual_inconsistent']",1,,"perrin_supp",,"other","30 (assumed)", +"perrin_supp7764","CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13-/m0/s1","pKaH1(LL)",3.46,25,"I=0.1, LL isomer","E3bg","Approximate","W18",,,"tyrosine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7764","CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13-/m0/s1","pKaH2(LL)",7.84,25,"I=0.1, LL isomer","E3bg","Approximate","W18",,,"tyrosine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7764","CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13-/m0/s1","pKaH3(LL)",10.09,25,"I=0.1, LL isomer","E3bg","Approximate","W18",,,"tyrosine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7765","COC(=O)[C@@H](N)Cc1ccc(O)cc1","InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1","pKaH1",7.09,25,"Corrected from I=0.1(KCl); f+= 0.772","E3bg","Approximate","H26",,,"Tyrosine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7765","COC(=O)[C@@H](N)Cc1ccc(O)cc1","InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1","pKa1",9.89,25,"Corrected from I=0.1(KCl); f+= 0.772","E3bg","Approximate","H26",,,"Tyrosine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7769","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKa1",9.736,25,"Corrected from I=0.1(KCl); f+* 0.772","E3bg","Approximate","H25",,,"Valine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7770","CC(C)(O)[C@H](N)C(=O)O","InChI=1S/C5H11NO3/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1","pKaH1",2.14,20,"I=0.1(KCl), C=0.001M, “mixed” constants","E3bg","Approximate","K38",,,"valine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7770","CC(C)(O)[C@H](N)C(=O)O","InChI=1S/C5H11NO3/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1","pKa1",9.12,20,"I=0.1(KCl), C=0.001M, “mixed” constants","E3bg","Approximate","K38",,,"valine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7770","CC(C)(O)[C@H](N)C(=O)O","InChI=1S/C5H11NO3/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1","pKaH1",2.1,,"I=0.1(KCl), C=0.001M, “mixed” constants",,,"K6",,,"valine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7770","CC(C)(O)[C@H](N)C(=O)O","InChI=1S/C5H11NO3/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1","pKa1",9.1,,"I=0.1(KCl), C=0.001M, “mixed” constants",,,"K6",,,"valine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7771","CCOC(=O)[C@@H](N)C(C)C","InChI=1S/C7H15NO2/c1-4-10-7(9)6(8)5(2)3/h5-6H,4,8H2,1-3H3/t6-/m0/s1","pKaH1",7.75,25,"C=0.007M, I=0.05(KNO3)","E3bg","Approximate","L7a",,,"L-Valine ethyl ester","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7772","COC(=O)[C@@H](N)C(C)C","InChI=1S/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3/t5-/m0/s1","pKaH1",7.49,25,"Corrected from I=0.1 (KCl); f_+0.772","E3bg","Approximate","H26","Thermodynamic quantities are derived from the results",,"Valine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7772","COC(=O)[C@@H](N)C(C)C","InChI=1S/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3/t5-/m0/s1","pKaH1",7.16,37,"Corrected from I=0.1 (KCl); f_+0.772","E3bg","Approximate","H26","Thermodynamic quantities are derived from the results",,"Valine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7772","COC(=O)[C@@H](N)C(C)C","InChI=1S/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3/t5-/m0/s1","pKaH1",6.85,50,"Corrected from I=0.1 (KCl); f_+0.772","E3bg","Approximate","H26","Thermodynamic quantities are derived from the results",,"Valine methyl ester","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7777","CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O","InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1","pKaH1",2.3,25,"C=0.01M","E3bg","Approximate","R6",," Other measurements: B34","6-Aminopenicillanic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7777","CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O","InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1","pKa1",4.9,25,"C=0.01M","E3bg","Approximate","R6",," Other measurements: B34","6-Aminopenicillanic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7778","CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O","InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1","pKaH1",2.52,25,"C=0.01M","E3bg","Approximate","R6",,,"Ampicillin","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7778","CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O","InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1","pKa1",7.24,25,"C=0.01M","E3bg","Approximate","R6",,,"Ampicillin","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp7782","CC1(C)SC(CNC(=O)Cc2ccccc2)NC1C(=O)O","InChI=1S/C15H20N2O3S/c1-15(2)13(14(19)20)17-12(21-15)9-16-11(18)8-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3,(H,16,18)(H,19,20)","pKaH1",1.35,23,"Insufficient details",,"Uncertain","W24",,,"Benzylpenilloic acid","['cirpy_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7782","CC1(C)SC(CNC(=O)Cc2ccccc2)NC1C(=O)O","InChI=1S/C15H20N2O3S/c1-15(2)13(14(19)20)17-12(21-15)9-16-11(18)8-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3,(H,16,18)(H,19,20)","pKa1",4.75,23,"Insufficient details",,"Uncertain","W24",,,"Benzylpenilloic acid","['cirpy_name1', 'manual_only_one']",2,,"perrin_supp",,"A",, +"perrin_supp7785","Cc1ncc(C=O)c(CO)c1O","InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3","pKaH1",4,25,"0.1M citrate-phosphate buffers","O5","Uncertain","P41a",,,"Isopyridoxal","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7792","COC1C(C=O)=C(CO)C=NC1C","InChI=1S/C9H13NO3/c1-6-9(13-2)8(5-12)7(4-11)3-10-6/h3,5-6,9,11H,4H2,1-2H3","pKaH1",4.55,25,"0.1M citrate-phosphate buffers","O5","Uncertain","P41a",,,"pyridoxal, 3-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7793","CC1C(O)=C(C=O)C(CO)=CN1C","InChI=1S/C9H13NO3/c1-6-9(13)8(5-12)7(4-11)3-10(6)2/h3,5-6,11,13H,4H2,1-2H3","pKaH1",3.9,25,"0.1M citrate-phosphate buffers","O5","Uncertain","P41a",,,"pyridoxal, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7795","COC1C(CN)=C(CO)C=NC1C","InChI=1S/C9H16N2O2/c1-6-9(13-2)8(3-10)7(5-12)4-11-6/h4,6,9,12H,3,5,10H2,1-2H3","pKaH1",3.4,25,"0.1M citrate-phosphate buffers","O5","Uncertain","P41a",,,"pyridoxamine, 3-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7796","CNCc1c(CO)cnc(C)c1O","InChI=1S/C9H14N2O2/c1-6-9(13)8(4-10-2)7(5-12)3-11-6/h3,10,12-13H,4-5H2,1-2H3","pKaH1",2.95,25,"0.1M citrate-phosphate buffers","O5","Uncertain","P41a",,,"pyridoxamine, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7799","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKaH1",3.52,20,"Extrapolated to I=0","O5","Approximate","C21",,,"Adenosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7799","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKaH1",3.55,25,"I=0.1",,,"S60",,,"Adenosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7799","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKaH1(excited)",2.6,25,"pK for first excited state",,,"S60",,,"Adenosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7799","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKaH1",3.66,"not_stated","Using integrated spectral method","O5","Uncertain","G36",,,"Adenosine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7800","Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1","InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1","pKaH1",3.79,20,"I=1","O5","Uncertain","C21",,,"adenosine, 2'-deoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7800","Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1","InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1","pKaH1",3.47,,"I=1","O",,"O4",,,"adenosine, 2'-deoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.08,25,"I=o","E3bg","Approximate","C17",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKa1",12.24,25,"Thermometric titration method","E3bg","Approximate","C17",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.54,20,"I=0","E3bg","Approximate","L18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.24,20,"I=0.2(NaCl), ""mixed"" constant","O5","Approximate","L18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.44,30,"I=0","E3bg","Approximate","L18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.16,30,"I=0.2, ""mixed' constant","O5","Approximate","L18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.37,40,"I=0","E3bg","Approximate","L18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.1,40,"I=0.2, ""mixed"" constant","O5","Approximate","L18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.29,50,"I=0","E3bg","Approximate","L18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4,50,"I=0.2, ""mixed"" constant","O5","Approximate","L18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.22,25,"I=0.1","O5","Approximate","L18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.24,20,"I=0.20, ""practical"" constants","O5","Uncertain","L18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.16,30,"I=0.20, ""practical"" constants","O5","Uncertain","L18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.1,40,"I=0.20, ""practical"" constants","O5","Uncertain","L18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4,50,"I=0.20, ""practical"" constants","O5","Uncertain","L18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.54,20,"I=0","E3bg","Uncertain","L18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.44,30,"I=0","E3bg","Uncertain","L18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.37,40,"I=0","E3bg","Uncertain","L18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.29,50,"I=0","E3bg","Uncertain","L18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.29,10,"I=0","E3bg","Approximate","C18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",3.92,40,"I=0","E3bg","Approximate","C18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKa1",13.1,10,"Calorimetric titration method","E3bg","Uncertain","C18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKa1",12.5,25,"Calorimetric titration method","E3bg","Uncertain","C18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKa1",12,40,"Calorimetric titration method","E3bg","Uncertain","C18",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"A",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.22,25,"I=0.1",,,"S60",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1(excited)",6.86,25,"pK for first excited state",,,"S60",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.4,"not_stated","Using integrated spectral method","O5","Uncertain","G36",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7801","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKaH1",4.17,20,"Extrapolated to I=0","O5","Approximate","C21",,,"Cytidine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7802","CN(C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C11H17N3O5/c1-13(2)7-3-4-14(11(18)12-7)10-9(17)8(16)6(5-15)19-10/h3-4,6,8-10,15-17H,5H2,1-2H3/t6-,8-,9-,10-/m1/s1","pKaH1",3.62,,"No details",,"Uncertain","W12",,,"cytidine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7803","Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F","InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1","pKaH1",2.26,,"No details",,"Uncertain","W12",,,"cytidine, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7804","Cn1c(=N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O","InChI=1S/C10H15N3O5/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,11,14-16H,4H2,1H3/t5-,7-,8-,9-/m1/s1","pKaH1",8.73,"not_stated",,"O5","Uncertain","U1",,,"cytidine, 3-methyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7805","Nc1cc[nH]c(=O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.58,25,"I=0","E3bg","Approximate","C17",,,"Cytosine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7805","Nc1cc[nH]c(=O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKa1",12.15,25,"Thermometric titration method","E3bg","Approximate","C17",,,"Cytosine","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7805","Nc1cc[nH]c(=O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.91,20,"I=0","E3bg","Approximate","L18",,,"Cytosine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7805","Nc1cc[nH]c(=O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.67,20,"I=0.2(NaCl), ""mixed"" constant","O5","Approximate","L18",,,"Cytosine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7805","Nc1cc[nH]c(=O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.82,30,"I=0","E3bg","Approximate","L18",,,"Cytosine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7805","Nc1cc[nH]c(=O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.64,30,"I=0.2, ""mixed"" constant","O5","Approximate","L18",,,"Cytosine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7805","Nc1cc[nH]c(=O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.72,40,"I=0","E3bg","Approximate","L18",,,"Cytosine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7805","Nc1cc[nH]c(=O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.54,40,"I=0.2 ""mixed"" constant","O5","Approximate","L18",,,"Cytosine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7805","Nc1cc[nH]c(=O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.62,50,"I=0","E3bg","Approximate","L18",,,"Cytosine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7805","Nc1cc[nH]c(=O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.45,50,"I=0.2, ""mixed"" constant","O5","Approximate","L18",,,"Cytosine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7805","Nc1cc[nH]c(=O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.79,10,"I=0","E3bg","Approximate","C18","Thermodynamic quantities are derived from the results",,"Cytosine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7805","Nc1cc[nH]c(=O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKaH1",4.42,40,"I=0","E3bg","Approximate","C18","Thermodynamic quantities are derived from the results",,"Cytosine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7805","Nc1cc[nH]c(=O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKa1",12.62,10,"Calorimetric titration method","E3bg","Approximate","C18","Thermodynamic quantities are derived from the results",,"Cytosine","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7805","Nc1cc[nH]c(=O)n1","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)","pKa1",11.68,40,"Calorimetric titration method","E3bg","Approximate","C18","Thermodynamic quantities are derived from the results",,"Cytosine","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7806","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKaH1",2.23,15.3,"I=0.1 (HCl NaCl), C=3x10-4M. ""mixed"" constant","O5","Approximate","B113",,,"Guanosine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7806","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKaH1",2.17,25.2,"I=0.1 (HCl NaCl), C=3x10-4M. ""mixed"" constant","O5","Approximate","B113",,,"Guanosine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7806","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKaH1",2.12,35.2,"I=0.1 (HCl NaCl), C=3x10-4M. ""mixed"" constant","O5","Approximate","B113",,,"Guanosine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7806","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKaH1",2.655,15.3,"in D2O, same conditions","O5","Approximate","B113",,,"Guanosine","['manual_inconsistent']",1,,"perrin_supp",,"AH",,"D2O" +"perrin_supp7806","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKaH1",2.59,25.2,"in D2O, same conditions","O5","Approximate","B113",,,"Guanosine","['manual_inconsistent']",1,,"perrin_supp",,"AH",,"D2O" +"perrin_supp7806","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKaH1",2.55,35.2,"in D2O, same conditions","O5","Approximate","B113",,,"Guanosine","['manual_inconsistent']",1,,"perrin_supp",,"AH",,"D2O" +"perrin_supp7806","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKaH1",1.6,25,"I=0.1",,,"S60",,,"Guanosine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7806","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKa1",9.24,25,"I=0.1",,,"S60",,,"Guanosine","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7806","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKaH1(excited)",3.07,25,"pK values for first excited state",,,"S60",,,"Guanosine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp7806","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKa1(excited)",7.77,25,"pK values for first excited state",,,"S60",,,"Guanosine","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp7809","OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O","InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1","pKaH1",2.05,,"No details","O","Uncertain","B104",,,"Nebularine","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7812","O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1","pKaH1",9.51,25,"I=0.1",,,"S60",,,"Uridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7812","O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1","pKaH(excited)",9.81,25,"pK for first excited state",,,"S60",,,"Uridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7813","N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C6H15NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h3-6,8-12H,1-2,7H2/t3-,4+,5+,6+/m0/s1","pKaH1",8.81,23,"C=0.01M, I=0.01","E3dg","Approximate","I3",,,"2-Amino-2-deoxy-D-glucitol-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp7814","N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1","pKaH1",7.68,23,"C=0.01M, I=0.01, approximately 55% alpha-anomer, 45% beta-anomer","E3dg","Approximate","I3",,,"2-Amino-2-deoxy-D-galactopyranose","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","23+1", +"perrin_supp7814","N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1","pKaH1",7.9,15,"As hydrochloride","E3bg","Approximate","C5",,,"2-Amino-2-deoxy-D-galactopyranose","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7814","N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1","pKaH1",7.8,20,"As hydrochloride","E3bg","Approximate","C5",,,"2-Amino-2-deoxy-D-galactopyranose","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7814","N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1","pKaH1",7.7,25,"As hydrochloride","E3bg","Approximate","C5",,,"2-Amino-2-deoxy-D-galactopyranose","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7814","N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1","pKaH1",7.58,30,"As hydrochloride","E3bg","Approximate","C5",,,"2-Amino-2-deoxy-D-galactopyranose","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7814","N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1","pKaH1",7.49,35,"As hydrochloride","E3bg","Approximate","C5",,,"2-Amino-2-deoxy-D-galactopyranose","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7814","N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1","pKaH1",7.43,40,"As hydrochloride","E3bg","Approximate","C5",,,"2-Amino-2-deoxy-D-galactopyranose","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7814","N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1","pKaH1",7.36,45,"As hydrochloride","E3bg","Approximate","C5",,,"2-Amino-2-deoxy-D-galactopyranose","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7814","N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1","pKaH1",7.32,50,"As hydrochloride","E3bg","Approximate","C5",,,"2-Amino-2-deoxy-D-galactopyranose","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7815","N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1","pKaH1",7.67,23,"C=0.01M, I=0.01, approximately 59% alpha-anomer, 41% beta-anomer","E3dg","Approximate","I3",,,"2-Amino-2-deoxy-D-glucopyranose-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp7815","N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1","pKaH1",7.47,30,"I=0.1(KNO3), C=0.001M, concentration constant","E3bg","Approximate","T7",,,"2-Amino-2-deoxy-D-glucopyranose-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7816","OC[C@H]1NC(O)[C@H](O)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/t2-,3-,4+,5-,6?/m1/s1","pKaH1",5.32,23,"C=0.01M, I=0.01, approximately 60% alpha-anomer, 40% beta-anomer","E3dg","Approximate","I3",,,"5-Amino-5-deoxy-D-glucopyranose-","['manual_no_smiles']",1,,"perrin_supp",,"AH","23+1", +"perrin_supp7817","N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1","pKaH1",7.42,23,"C=0.01M, I=0.01, approximately 38% alpha-anomer, 62% beta-anomer","E3dg","Approximate","I3",,,"2-Amino-2-deoxy-D-mannopyranose-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp7819","COc1ccc(CNC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1","InChI=1S/C14H21NO6/c1-20-9-4-2-8(3-5-9)6-15-14-13(19)12(18)11(17)10(7-16)21-14/h2-5,10-19H,6-7H2,1H3/t10-,11-,12+,13-,14?/m1/s1","pKaH1",1.02,25,"C=10-4M taking pK of o-cresol red as 1.26. extrapolation to zero time4 1 26","O2","Uncertain","S40",,,"N-p-Anisyl-D-glucosylamine","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7820","OC[C@H]1OC(Nc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O","InChI=1S/C12H16ClNO5/c13-6-1-3-7(4-2-6)14-12-11(18)10(17)9(16)8(5-15)19-12/h1-4,8-12,14-18H,5H2/t8-,9-,10+,11-,12?/m1/s1","pKaH1",-0.26,25,"C=10-4M; taking pK of diphenylamine as 0.89,.extrapolation to zero time","O2","Uncertain","S40",,,"N-p-Chlorophenyl-D-glucosylamine-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7821","OC[C@H]1OC(Nc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O","InChI=1S/C12H16FNO5/c13-6-1-3-7(4-2-6)14-12-11(18)10(17)9(16)8(5-15)19-12/h1-4,8-12,14-18H,5H2/t8-,9-,10+,11-,12?/m1/s1","pKaH1",0.36,25,"C=10-4M; taking pK of diphenylamine as 0.89, extrapolation to zero time","O2","Uncertain","S40",,,"N-p-Fluorophenyl-D-glucosylamine-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7822","N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","InChI=1S/C6H13NO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1","pKaH1",5.57,23,"C=0.01M, I=0.01","E3dg","Approximate","I3",,,"β-D-Glucopyranosylamine","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp7825","N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/t2-,3-,4+,5+,6-/m1/s1","pKaH1",5.35,23,"C=0.01M, I=0.01","E3dg","Approximate","I3",,,"β-D-Mannopyranosylamine-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp7826","N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1","pKaH1",7.5,15,"In KCl solutions, extrapolated to I=0","E3bg","Approximate","C4",,,"D-Mannosamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"KCl" +"perrin_supp7826","N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1","pKaH1",7.42,20,"In KCl solutions, extrapolated to I=0","E3bg","Approximate","C4",,,"D-Mannosamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"KCl" +"perrin_supp7826","N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1","pKaH1",7.28,25,"In KCl solutions, extrapolated to I=0","E3bg","Approximate","C4",,,"D-Mannosamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"KCl" +"perrin_supp7826","N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1","pKaH1",7.21,30,"In KCl solutions, extrapolated to I=0","E3bg","Approximate","C4",,,"D-Mannosamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"KCl" +"perrin_supp7826","N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1","pKaH1",7.1,35,"In KCl solutions, extrapolated to I=0","E3bg","Approximate","C4",,,"D-Mannosamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"KCl" +"perrin_supp7826","N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1","pKaH1",6.99,40,"In KCl solutions, extrapolated to I=0","E3bg","Approximate","C4",,,"D-Mannosamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"KCl" +"perrin_supp7826","N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1","pKaH1",6.89,45,"In KCl solutions, extrapolated to I=0","E3bg","Approximate","C4",,,"D-Mannosamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"KCl" +"perrin_supp7826","N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1","pKaH1",6.75,50,"In KCl solutions, extrapolated to I=0","E3bg","Approximate","C4",,,"D-Mannosamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"KCl" +"perrin_supp7827","CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](NC(C)=O)[C@H]1O","InChI=1S/C9H18N2O5/c1-4(12)11-6-7(13)5(3-10)16-9(15-2)8(6)14/h5-9,13-14H,3,10H2,1-2H3,(H,11,12)/t5-,6+,7-,8-,9+/m1/s1","pKaH1",8.84,23,"C=0.01M, I=0.01","E3dg","Approximate","I3",,,"Methyl 3-acetamido-6-amino-3,6-dideoxy-α-D-glucopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp7842","CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N","InChI=1S/C7H15NO5/c1-12-7-4(8)6(11)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4-,5-,6-,7+/m1/s1","pKaH1",7.54,23,"C=0.01M, I=0.01","E3dg","Approximate","I3",,,"Methyl 2-amino-2-deoxy-α-D-glucopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp7843","CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N","InChI=1S/C7H15NO5/c1-12-7-4(8)6(11)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4-,5-,6-,7-/m1/s1","pKaH1",7.23,23,"C=0.01M, I=0.01","E3dg","Approximate","I3",,,"Methyl 2-amino-2-deoxy-β-D-glucopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp7843","CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N","InChI=1S/C7H15NO5/c1-12-7-4(8)6(11)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4-,5-,6-,7-/m1/s1","pKaH1",7.15,30,"C=0.001M, concentration constant","E3bg","Approximate","T7",,,"Methyl 2-amino-2-deoxy-β-D-glucopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7844","CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O","InChI=1S/C7H15NO5/c1-12-7-6(11)4(8)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4+,5-,6-,7+/m1/s1","pKaH1",7.82,23,"C=0.01M, I=0.01","E3dg","Approximate","I3",,,"Methyl 3-amino-3-deoxy-α-D-glucopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp7845","CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]1O","InChI=1S/C7H15NO5/c1-12-7-6(11)4(8)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4+,5-,6-,7-/m0/s1","pKaH1",7.58,23,"C=0.01M, I=0.01","E3dg","Approximate","I3",,,"Methyl 3-amino-3-deoxy-β-L-glucopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp7846","CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O","InChI=1S/C7H15NO5/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4-,5+,6-,7+/m1/s1","pKaH1",8.86,23,"C=0.01M, I=0.01","E3dg","Approximate","I3",,,"Methyl 6-amino-6-deoxy-α-D-glucopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp7847","CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@@H]1O","InChI=1S/C7H15NO5/c1-12-7-6(11)4(8)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4+,5-,6+,7+/m1/s1","pKaH1",8.06,23,"C=0.01M, I=0.01","E3dg","Approximate","I3",,,"Methyl 3-amino-3-deoxy-α-D-mannopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp7852","CO[C@H]1O[C@H](CN)[C@@H](O)[C@@H](N)[C@@H]1O","InChI=1S/C7H16N2O4/c1-12-7-6(11)4(9)5(10)3(2-8)13-7/h3-7,10-11H,2,8-9H2,1H3/t3-,4-,5-,6+,7+/m1/s1","pKaH1",8.84,23,"C=0.01M, I=0.01(K1), 0.02(K2)","E3dg","Approximate","I3",,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-altropyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp7852","CO[C@H]1O[C@H](CN)[C@@H](O)[C@@H](N)[C@@H]1O","InChI=1S/C7H16N2O4/c1-12-7-6(11)4(9)5(10)3(2-8)13-7/h3-7,10-11H,2,8-9H2,1H3/t3-,4-,5-,6+,7+/m1/s1","pKaH2",7.35,23,"C=0.01M, I=0.01(K1), 0.02(K2)","E3dg","Approximate","I3",,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-altropyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp7853","CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@H]1O","InChI=1S/C7H16N2O4/c1-12-7-6(11)4(9)5(10)3(2-8)13-7/h3-7,10-11H,2,8-9H2,1H3/t3-,4+,5-,6-,7+/m1/s1","pKaH1",8.97,23,"C=0.01M, I=0.01(K1), 0.02(K2)","E3dg","Approximate","I3",,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-glucopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp7853","CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@H]1O","InChI=1S/C7H16N2O4/c1-12-7-6(11)4(9)5(10)3(2-8)13-7/h3-7,10-11H,2,8-9H2,1H3/t3-,4+,5-,6-,7+/m1/s1","pKaH2",7.28,23,"C=0.01M, I=0.01(K1), 0.02(K2)","E3dg","Approximate","I3",,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-glucopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp7855","CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@@H]1O","InChI=1S/C7H16N2O4/c1-12-7-6(11)4(9)5(10)3(2-8)13-7/h3-7,10-11H,2,8-9H2,1H3/t3-,4+,5-,6+,7+/m1/s1","pKaH1",8.95,23,"C=0.01M, I=0.01(K1), 0.02(K2)","E3dg","Approximate","I3",,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-mannopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp7855","CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@@H]1O","InChI=1S/C7H16N2O4/c1-12-7-6(11)4(9)5(10)3(2-8)13-7/h3-7,10-11H,2,8-9H2,1H3/t3-,4+,5-,6+,7+/m1/s1","pKaH2",7.42,23,"C=0.01M, I=0.01(K1), 0.02(K2)","E3dg","Approximate","I3",,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-mannopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+1", +"perrin_supp7856","CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1","pKb",4.83,22,,"E","Uncertain","B3",,,"Methylglucamine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"B",, +"perrin_supp7857","CO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1N","InChI=1S/C7H15NO5/c1-12-6-4(8)7(11)13-3(2-9)5(6)10/h3-7,9-11H,2,8H2,1H3/t3-,4-,5-,6-,7?/m1/s1","pKaH1",7.1,30,"I=0.1(KNO3), C=0.001M, concentration constant","E3bg","Approximate","T7",,,"3-O-Methyl-D-glucosamine-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7858","OC[C@H]1OC(Nc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O","InChI=1S/C12H17NO5/c14-6-8-9(15)10(16)11(17)12(18-8)13-7-4-2-1-3-5-7/h1-5,8-17H,6H2/t8-,9-,10+,11-,12?/m1/s1","pKaH1",0.42,25,"C=10-4M taking pK of diphenylamine as 0.89; extrapolation to zero time","O2","Uncertain","S40",,,"N-Phenyl-D-glucosylamine","['OPSIN_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7859","Cc1cccc(NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1","InChI=1S/C13H19NO5/c1-7-3-2-4-8(5-7)14-13-12(18)11(17)10(16)9(6-15)19-13/h2-5,9-18H,6H2,1H3/t9-,10-,11+,12-,13?/m1/s1","pKaH1",0.33,25,"C=10-4M; taking pK of diphenylamine as 0.89; extrapolation to zero time","O2","Uncertain","S40",,,"N-m-Tolyl-D-glucosylamine","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7860","Cc1ccc(NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1","InChI=1S/C13H19NO5/c1-7-2-4-8(5-3-7)14-13-12(18)11(17)10(16)9(6-15)19-13/h2-5,9-18H,6H2,1H3/t9-,10-,11+,12-,13?/m1/s1","pKaH1",0.87,25,"C=10-4M; taking pK of diphenylamine as 0.89; extrapolation to zero time","O2","Uncertain","S40",,,"N-p-Tolyl-p-glucosylamine","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7861","COC[C@H]1OC(O)[C@H](N)[C@@H](OC)[C@@H]1OC","InChI=1S/C9H19NO5/c1-12-4-5-7(13-2)8(14-3)6(10)9(11)15-5/h5-9,11H,4,10H2,1-3H3/t5-,6-,7-,8-,9?/m1/s1","pKaH1",6.92,30,"I=0.1(KNO3), C=0.001M, concentration constant","E3bg","Approximate","T7",,,"3,4,6-Tri-O-methyl-D-glucosamine-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7863","CC(N)=O","InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)","pKaH1",-1.4,30,"Ho scale, aq. H2SO4 solutions","RAMAN","Uncertain","D9",,,"Acetamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","~30","H2SO4" +"perrin_supp7864","CC(C)=O","InChI=1S/C3H6O/c1-3(2)4/h1-2H3","pKaH1",-7.2,,,"Raman spetra","Uncertain","D9",," Other measurements: H10, H11, W10, N1","Acetone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7864","CC(C)=O","InChI=1S/C3H6O/c1-3(2)4/h1-2H3","pKaH1",-7.2,,,"NMR spectra","Uncertain","D9",," Other measurements: H10, H11, W10, N1","Acetone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7865","CC(=O)c1ccccc1","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","pKaH1",-7.82,20,"Ho scale, corrected for medium (H2SO4) effect on spectra","O6","Uncertain","G28",,,"Acetophenone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7865","CC(=O)c1ccccc1","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","pKaH1",-7.99,20,"Ho scale, corrected for medium (H2SO4) effect on spectra","O6","Uncertain","G28",,,"Acetophenone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7865","CC(=O)c1ccccc1","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","pKaH1",-4.12,,"HA scale, aq. H2SO4 solutions","O6","Uncertain","Z2",,,"Acetophenone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7865","CC(=O)c1ccccc1","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","pKaH1",-6.4,25,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","Y8",,,"Acetophenone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7865","CC(=O)c1ccccc1","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","pKaH1",-6.04,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","C35",,,"Acetophenone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7865","CC(=O)c1ccccc1","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","pKaH1",-6.51,,"Ho scale, aq. H2SO4 solutions","NMR","Uncertain","H3",,,"Acetophenone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7866","CC(=O)c1ccc(F)cc1","InChI=1S/C8H7FO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3","pKaH1",-6.2,,"19F probe, aq. H2SO4 solutions, Ho scale","NMR","Uncertain","T2",,,"acetophenone, p-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7867","CC(=O)c1ccc(C)cc1","InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3","pKaH1",-3.61,,"HA scale, aq. H2SO4 solutions","O6","Uncertain","Z2",,,"acetophenone, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7868","CC(=O)c1cccc2ccccc12","InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3","pKaH1",-5.09,20,"Ho scale, corrected for medium (H2SO4) effect on spectra","O6","Uncertain","G28",,,"1-Acetylnaphthalene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7868","CC(=O)c1cccc2ccccc12","InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3","pKaH1",-5.41,20,"Ho scale, corrected for medium (H2SO4) effect on spectra","O6","Uncertain","G28",,,"1-Acetylnaphthalene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7868","CC(=O)c1cccc2ccccc12","InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3","pKaH1",-5.65,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","C35",,,"1-Acetylnaphthalene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7869","CC(=O)c1ccc2ccccc2c1","InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3","pKaH1",-5.71,20,"Ho scale, corrected for medium (H2SO4) effect on spectra","O6","Uncertain","G28",,,"2-Acetylnaphthalene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7869","CC(=O)c1ccc2ccccc2c1","InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3","pKaH1",-6.04,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","C35",,,"2-Acetylnaphthalene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7871","C=CC(=O)O","InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)","pKaH1",-4.41,,"HA scale, aq. H2SO4 solutions","O6","Uncertain","Z2",,,"Acrylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7871","C=CC(=O)O","InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)","pKaH1",-7.55,22,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","S44",,,"Acrylic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","22+2","H2SO4" +"perrin_supp7876","CCC(C)(C)O","InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3","pKaH1",-2.32,,"Ho value at half-ionization, aq. H2SO4 solutions","DISTRIB.","Uncertain","A48",,,"t-Amyl, alcohol-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7877","COc1ccc([N+](=O)[O-])cc1","InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3","pKaH1",-10.01,25,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","Y8",,,"anisole, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7878","O=Cc1cccc2cc3ccccc3cc12","InChI=1S/C15H10O/c16-10-14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14/h1-10H","pKaH1",-5.71,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","C35",,,"1-Anthraldehyde","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7879","O=Cc1c2ccccc2cc2ccccc12","InChI=1S/C15H10O/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-10H","pKaH1",-4.81,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","C35",,,"9-Anthraldehyde","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7880","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",-3.92,,"HA scale, aq. H2SO4 solutions","O6","Uncertain","Z2",,,"Anthranilic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7886","c1ccc2cccc-2cc1","InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H","pKaH1",-0.92,25,"In aq. HClO4 solutions","O6","Uncertain","L33",,,"Azulene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","25+2","HClO4" +"perrin_supp7886","c1ccc2cccc-2cc1","InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H","pKaH1",-1.7,25,"Extrapolated to I=0","O6","Uncertain","L33",,,"Azulene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","25+2 (assumed)", +"perrin_supp7886","c1ccc2cccc-2cc1","InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H","pKaH1",-1.65,25,"In aq. H2SO4 solutions, HM scale","O6","Uncertain","R18",,,"Azulene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7887","O=C(O)c1ccc2cccccc1-2","InChI=1S/C11H8O2/c12-11(13)10-7-6-8-4-2-1-3-5-9(8)10/h1-7H,(H,12,13)","pKaH1",-3.5,25,"In aq. HClO4 solutions","O6","Uncertain","L33",,,"azulene, 1-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp7888","Clc1ccc2cccccc1-2","InChI=1S/C10H7Cl/c11-10-7-6-8-4-2-1-3-5-9(8)10/h1-7H","pKaH1",-1.8,25,"In aq. HClO4 solutions","O6","Uncertain","L33",,,"azulene, 1-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","25+2","HClO4" +"perrin_supp7888","Clc1ccc2cccccc1-2","InChI=1S/C10H7Cl/c11-10-7-6-8-4-2-1-3-5-9(8)10/h1-7H","pKaH1",-3.4,25,"Extrapolated to I=0","O6","Uncertain","L33",,,"azulene, 1-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","25+2 (assumed)", +"perrin_supp7888","Clc1ccc2cccccc1-2","InChI=1S/C10H7Cl/c11-10-7-6-8-4-2-1-3-5-9(8)10/h1-7H","pKaH1",-3.05,25,"In aq. H2SO4 solutions, HM scale","O6","Uncertain","R18",,,"azulene, 1-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7889","N#Cc1ccc2cccccc1-2","InChI=1S/C11H7N/c12-8-10-7-6-9-4-2-1-3-5-11(9)10/h1-7H","pKaH1",-4.59,25,"In aq. HClO4 solutions","O6","Uncertain","L33",,,"azulene, 1-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25+2","HClO4" +"perrin_supp7889","N#Cc1ccc2cccccc1-2","InChI=1S/C11H7N/c12-8-10-7-6-9-4-2-1-3-5-11(9)10/h1-7H","pKaH1",-6.8,25,"Extrapolated to I=0","O6","Uncertain","L33",,,"azulene, 1-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25+2 (assumed)", +"perrin_supp7889","N#Cc1ccc2cccccc1-2","InChI=1S/C11H7N/c12-8-10-7-6-9-4-2-1-3-5-11(9)10/h1-7H","pKaH1",-6.35,25,"In aq. H2SO4 solutions, HM scale","O6","Uncertain","R18",,,"azulene, 1-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7890","Clc1cc(Cl)c2cccccc1-2","InChI=1S/C10H6Cl2/c11-9-6-10(12)8-5-3-1-2-4-7(8)9/h1-6H","pKaH1",-5.43,25,"In aq. H2SO4 solutions, HM scale","O6","Uncertain","R18",,,"azulene, 1,3-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7891","CN(C)c1ccc(Cc2ccc3cccccc2-3)cc1","InChI=1S/C19H19N/c1-20(2)18-12-8-15(9-13-18)14-17-11-10-16-6-4-3-5-7-19(16)17/h3-13H,14H2,1-2H3","pKaH1",-0.86,25,"In aq. HClO4 solutions","O6","Uncertain","L33",,,"azulene, 1-(p-dimethylaminobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25+2","HClO4" +"perrin_supp7891","CN(C)c1ccc(Cc2ccc3cccccc2-3)cc1","InChI=1S/C19H19N/c1-20(2)18-12-8-15(9-13-18)14-17-11-10-16-6-4-3-5-7-19(16)17/h3-13H,14H2,1-2H3","pKaH1",-1.7,25,"Extrapolated to I=0","O6","Uncertain","L33",,,"azulene, 1-(p-dimethylaminobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25+2 (assumed)", +"perrin_supp7892","O=Cc1ccc2cccccc1-2","InChI=1S/C11H8O/c12-8-10-7-6-9-4-2-1-3-5-11(9)10/h1-8H","pKaH1",-1.12,25,"In aq. HClO4 solutions","O6","Uncertain","L33",,,"azulene, 1-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25+2","HClO4" +"perrin_supp7892","O=Cc1ccc2cccccc1-2","InChI=1S/C11H8O/c12-8-10-7-6-9-4-2-1-3-5-11(9)10/h1-8H","pKaH1",-1,,"Insufficient details","O","Uncertain","K18a",,,"azulene, 1-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7893","Cc1ccc2cccccc1-2","InChI=1S/C11H10/c1-9-7-8-10-5-3-2-4-6-11(9)10/h2-8H,1H3","pKaH1",-0.36,25,"In aq., solutions","O6","Uncertain","L33",,,"azulene, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25+2", +"perrin_supp7893","Cc1ccc2cccccc1-2","InChI=1S/C11H10/c1-9-7-8-10-5-3-2-4-6-11(9)10/h2-8H,1H3","pKaH1",-0.83,25,"Extrapolated to I=0","O6","Uncertain","L33",,,"azulene, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25+2 (assumed)", +"perrin_supp7893","Cc1ccc2cccccc1-2","InChI=1S/C11H10/c1-9-7-8-10-5-3-2-4-6-11(9)10/h2-8H,1H3","pKaH1",-1.1,25,"In aq. H2SO4 solutions, HM scale","O6","Uncertain","R18",,,"azulene, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7894","O=[N+]([O-])c1ccc2cccccc1-2","InChI=1S/C10H7NO2/c12-11(13)10-7-6-8-4-2-1-3-5-9(8)10/h1-7H","pKaH1",-4.68,25,"In aqueous perchloric acid solutions","O6","Uncertain","L33",,,"azulene, 1-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25+2","perchloric acid" +"perrin_supp7895","Cc1cc(C)c2cccc-2c(C)c1","InChI=1S/C13H14/c1-9-7-10(2)12-5-4-6-13(12)11(3)8-9/h4-8H,1-3H3","pKaH1",0.63,25,"In aq. H2SO4 solutions, HM scale","O6","Uncertain","R18",,,"azulene, 4,6,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7896","Cc1cc(C)c2ccc([N+](=O)[O-])c-2c(C)c1","InChI=1S/C13H13NO2/c1-8-6-9(2)11-4-5-12(14(15)16)13(11)10(3)7-8/h4-7H,1-3H3","pKaH1",-2.26,25,"In aq. HClO4 solutions","O6","Uncertain","L33",,,"azulene, 4,6,8-trimethyl-1-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25+2","HClO4" +"perrin_supp7897","O=Cc1ccccc1","InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H","pKaH1",-6.87,20,"Ho scale, corrected for medium (H2SO4) effect on spectra","O6","Uncertain","G28",,,"Benzaldehyde","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7897","O=Cc1ccccc1","InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H","pKaH1",-6.63,20,"Ho scale, corrected for medium (H2SO4) effect on spectra","O6","Uncertain","G28",,,"Benzaldehyde","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7897","O=Cc1ccccc1","InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H","pKaH1",-4.87,,"HA scale, in aq. H2SO4 solutions","O6","Uncertain","Z2",,,"Benzaldehyde","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7897","O=Cc1ccccc1","InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H","pKaH1",-7.43,25,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","Y8",,,"Benzaldehyde","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7897","O=Cc1ccccc1","InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H","pKaH1",-6.99,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","C35",,,"Benzaldehyde","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7898","COc1ccc(C=O)cc1","InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3","pKaH1",-4.28,20,"Ho scale, corrected for medium (H2SO4) effect on spectra","O6","Uncertain","G28",,,"benzaldehyde, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7898","COc1ccc(C=O)cc1","InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3","pKaH1",-4.84,20,"Ho scale, corrected for medium (H2SO4) effect on spectra","O6","Uncertain","G28",,,"benzaldehyde, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7899","Cc1ccc(C=O)cc1","InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","pKaH1",-4.18,,"HA scale, aq. solutions","O6","Uncertain","Z2",,,"benzaldehyde, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7900","COc1cc(OC)c(C=O)c(OC)c1","InChI=1S/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3","pKaH1",-2.1,,"Ho scale, t=0, aq. HClO4 solutions","O6","Uncertain","B114",,,"benzaldehyde, 2,4,6-trimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp7900","COc1cc(OC)c(C=O)c(OC)c1","InChI=1S/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3","pKaH1",-2.19,,"Ho scale, t=0, aq. HCl solutions","O6","Uncertain","B114",,,"benzaldehyde, 2,4,6-trimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7900","COc1cc(OC)c(C=O)c(OC)c1","InChI=1S/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3","pKaH1",-2.06,,"Ho scale, t=0, aq. HBr solutions","O6","Uncertain","B114",,,"benzaldehyde, 2,4,6-trimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HBr" +"perrin_supp7901","NC(=O)c1ccccc1","InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)","pKaH1",-2.15,,"In aq. HClO4 solutions","O6","Uncertain","M20",," For values of N-substituted benzamides in aqueous H2SO4 see ref. F2 + - Other measurements: Y8, K16","Benzamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp7902","NC(=O)c1cccc(Br)c1","InChI=1S/C7H6BrNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)","pKaH1",-2.55,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","K16",,,"benzamide, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7903","NC(=O)c1ccc(Br)cc1","InChI=1S/C7H6BrNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)","pKaH1",-2.15,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","K16",,,"benzamide, 4-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7904","NC(=O)c1ccc(Cl)cc1","InChI=1S/C7H6ClNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)","pKaH1",-2.3,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","K16",,,"benzamide, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7905","NC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl","InChI=1S/C7H3Cl2N3O5/c8-4-2(7(10)13)1-3(11(14)15)5(9)6(4)12(16)17/h1H,(H2,10,13)","pKaH1",-3.73,25,"In aq. H2SO4 solutions, HA scale","O6","Uncertain","Y7",,,"benzamide, 2,4-dichloro-3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7905","NC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl","InChI=1S/C7H3Cl2N3O5/c8-4-2(7(10)13)1-3(11(14)15)5(9)6(4)12(16)17/h1H,(H2,10,13)","pKaH1",-3.12,20,"Corrected for effect of medium on spectra","O6","Uncertain","G28",,,"benzamide, 2,4-dichloro-3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7906","Cc1c([N+](=O)[O-])cc(C(N)=O)cc1[N+](=O)[O-]","InChI=1S/C8H7N3O5/c1-4-6(10(13)14)2-5(8(9)12)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)","pKaH1",-2.77,25,"In aq. HCl solutions, HA scale","O6","Uncertain","Y6",,,"benzamide, 3,5-dinitro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HCl" +"perrin_supp7906","Cc1c([N+](=O)[O-])cc(C(N)=O)cc1[N+](=O)[O-]","InChI=1S/C8H7N3O5/c1-4-6(10(13)14)2-5(8(9)12)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)","pKaH1",-2.69,25,"In aq. H2SO4 solutions","O6","Uncertain","Y6",,,"benzamide, 3,5-dinitro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7907","NC(=O)c1ccc(F)cc1","InChI=1S/C7H6FNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)","pKaH1",-2.24,,"19F probe, aq. H2SO4 solutions, Ho scale","NMR","Uncertain","T2",,,"benzamide, p-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7908","COc1cccc(C(N)=O)c1","InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)","pKaH1",-2.45,20,"In aq. H2SO4 solutions, Ho","O6","Uncertain","K16",,,"benzamide, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7909","COc1ccc(C(N)=O)cc1","InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)","pKaH1",-1.44,25,"In aq. H2SO4 solutions, HA scale","O6","Uncertain","Y7",,,"benzamide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7909","COc1ccc(C(N)=O)cc1","InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)","pKaH1",-1.15,20,"In aq. H2SO4 solutions, corrected for effect of medium on spectra","O6","Uncertain","G28",,,"benzamide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7909","COc1ccc(C(N)=O)cc1","InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)","pKaH1",-1.6,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","K16",,,"benzamide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7910","CNC(=O)c1ccccc1","InChI=1S/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)","pKaH1",-2,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","K16",,,"benzamide, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7912","Cc1c([N+](=O)[O-])cc(C(N)=O)cc1[N+](=O)[O-]","InChI=1S/C8H7N3O5/c1-4-6(10(13)14)2-5(8(9)12)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)","pKaH1",-2.69,25,"In aq. H2SO4 solutions, HA scale","O6","Uncertain","Y7",,,"benzamide, 4-methyl-3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7913","NC(=O)c1cccc([N+](=O)[O-])c1","InChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)","pKaH1",-2.42,25,"In aq. H2SO4 solutions, HA scale","O6","Uncertain","Y7",,,"benzamide, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7913","NC(=O)c1cccc([N+](=O)[O-])c1","InChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)","pKaH1",-1.88,20,"Corrected for effect of medium on spectra","O6","Uncertain","G28",,,"benzamide, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7914","NC(=O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)","pKaH1",-3.8,20,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","K16",,,"benzamide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7915","NC(=O)c1c(Cl)ccc(Cl)c1Cl","InChI=1S/C7H4Cl3NO/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H2,11,12)","pKaH1",-3.3,25,"In aq. H2SO4 solutions, HA scale","O6","Uncertain","Y7",,,"benzamide, 2,3,6-trichloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7916","COc1cc(C(N)=O)cc(OC)c1OC","InChI=1S/C10H13NO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H2,11,12)","pKaH1",-1.82,25,"In aq. H2SO4 solutions, HA scale","O6","Uncertain","Y7",,,"benzamide, 3,4,5-trimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7917","NC(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C7H4N4O7/c8-7(12)6-4(10(15)16)1-3(9(13)14)2-5(6)11(17)18/h1-2H,(H2,8,12)","pKaH1",-4.08,25,"In aq. H2SO4 solutions, HA scale","O6","Uncertain","Y7",,,"benzamide, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7921","COc1cccc(OC)c1","InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3","pKaH1",-6.4,,"No details","O","Uncertain","J9",,,"benzene, 1,3-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7922","Cc1c(C)c(C)c(C)c(C)c1C","InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3","pKaH1",-8.41,15,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"benzene, hexamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7922","Cc1c(C)c(C)c(C)c(C)c1C","InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3","pKaH1",-8.15,45,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"benzene, hexamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7922","Cc1c(C)c(C)c(C)c(C)c1C","InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3","pKaH1",-17.9,15,"HR scale","O6","Uncertain","A50",,,"benzene, hexamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7922","Cc1c(C)c(C)c(C)c(C)c1C","InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3","pKaH1",-19.25,45,"HR scale","O6","Uncertain","A50",,,"benzene, hexamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7923","CCOc1ccc(OCC)c(OCC)c1","InChI=1S/C12H18O3/c1-4-13-10-7-8-11(14-5-2)12(9-10)15-6-3/h7-9H,4-6H2,1-3H3","pKaH1",-6.66,25,"HR scale, aq. HClO4 solutions","O6","Uncertain","K39",,,"benzene, 1,3,4-triethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp7924","COc1cc(OC)cc(OC)c1","InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3","pKaH1",-7.27,25,"HR scale, aq. HClO4 solutions","O6","Uncertain","K39",," Other measurements: S17","benzene, 1,3,5-trimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp7926","COc1ccc(C(O)c2ccc(OC)cc2)cc1","InChI=1S/C15H16O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10,15-16H,1-2H3","pKaH1",-5.87,0,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"benzhydrol, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7926","COc1ccc(C(O)c2ccc(OC)cc2)cc1","InChI=1S/C15H16O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10,15-16H,1-2H3","pKaH1",-5.69,15,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"benzhydrol, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7926","COc1ccc(C(O)c2ccc(OC)cc2)cc1","InChI=1S/C15H16O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10,15-16H,1-2H3","pKaH1",-5.62,30,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"benzhydrol, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7926","COc1ccc(C(O)c2ccc(OC)cc2)cc1","InChI=1S/C15H16O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10,15-16H,1-2H3","pKaH1",-5.36,45,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"benzhydrol, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7927","O=c1ccoc2ccc3ccccc3c12","InChI=1S/C13H8O2/c14-11-7-8-15-12-6-5-9-3-1-2-4-10(9)13(11)12/h1-8H","pKaH1",-1.23,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25b",,,"5,6-Benzochromone","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7928","O=c1ccoc2c1ccc1ccccc12","InChI=1S/C13H8O2/c14-12-7-8-15-13-10-4-2-1-3-9(10)5-6-11(12)13/h1-8H","pKaH1",-1.73,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25b",,,"7,8-Benzochromone","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7930","O=C(NO)c1ccc(Cl)cc1","InChI=1S/C7H6ClNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)","pKaH1",-2.56,25,"Ho value for half-protonation, aq. H2SO4 solutions","O6","Uncertain","B106a",,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7930","O=C(NO)c1ccc(Cl)cc1","InChI=1S/C7H6ClNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)","pKaH1",-2.05,25,"HA scale","O6","Uncertain","B106a",,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7931","O=C(NO)c1ccc(O)cc1","InChI=1S/C7H7NO3/c9-6-3-1-5(2-4-6)7(10)8-11/h1-4,9,11H,(H,8,10)","pKaH1",-1.69,25,"Ho value for half-protonation, aq. H2SO4 solutions","O6","Uncertain","B106a",,,"benzohydroxamic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7931","O=C(NO)c1ccc(O)cc1","InChI=1S/C7H7NO3/c9-6-3-1-5(2-4-6)7(10)8-11/h1-4,9,11H,(H,8,10)","pKaH1",-1.54,25,"HA scale","O6","Uncertain","B106a",,,"benzohydroxamic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7932","COc1ccc(C(=O)NO)cc1","InChI=1S/C8H9NO3/c1-12-7-4-2-6(3-5-7)8(10)9-11/h2-5,11H,1H3,(H,9,10)","pKaH1",-1.79,25,"Ho value for half-protonation, aq. H2SO4 solutions","O6","Uncertain","B106a",,,"benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7932","COc1ccc(C(=O)NO)cc1","InChI=1S/C8H9NO3/c1-12-7-4-2-6(3-5-7)8(10)9-11/h2-5,11H,1H3,(H,9,10)","pKaH1",-1.48,25,"HA scale","O6","Uncertain","B106a",,,"benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7933","Cc1ccc(C(=O)NO)cc1","InChI=1S/C8H9NO2/c1-6-2-4-7(5-3-6)8(10)9-11/h2-5,11H,1H3,(H,9,10)","pKaH1",-2.07,25,"Ho value for half-protonation, aq. H2SO4 solutions","O6","Uncertain","B106a",,,"benzohydroxamic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7933","Cc1ccc(C(=O)NO)cc1","InChI=1S/C8H9NO2/c1-6-2-4-7(5-3-6)8(10)9-11/h2-5,11H,1H3,(H,9,10)","pKaH1",-1.72,25,"HA scale","O6","Uncertain","B106a",,,"benzohydroxamic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp7934","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKaH1",-4.6,,"HA scale, aq. H2SO4 solutions","O6","Uncertain","Z2",,,"Benzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7934","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKaH1",-7.64,25,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","Y8",,,"Benzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7934","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKaH(first excited)",3.2,,"pK[BH+] for first excited state, by Forster cycle",,"Uncertain","H44",,,"Benzoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7936","O=C(c1ccccc1)c1ccccc1","InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H","pKaH1",-8.42,20,"Ho scale, corrected for medium (H2SO4) effect on spectra","O6","Uncertain","G28",," For basic pKa values of substituted benzophenones in aqueous H2SO4 see refs. B61, F6, M16","Benzophenone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7936","O=C(c1ccccc1)c1ccccc1","InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H","pKaH1",-8,20,"Ho scale, corrected for medium (H2SO4) effect on spectra","O6","Uncertain","G28",," For basic pKa values of substituted benzophenones in aqueous H2SO4 see refs. B61, F6, M16","Benzophenone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7936","O=C(c1ccccc1)c1ccccc1","InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H","pKaH1",-4.01,,"HA scale, aq. H2SO4 solutions","O6","Uncertain","Z2",," For basic pKa values of substituted benzophenones in aqueous H2SO4 see refs. B61, F6, M16","Benzophenone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7937","COc1ccc(C(=O)c2ccc(OC)cc2)cc1","InChI=1S/C15H14O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10H,1-2H3","pKaH1",-4.37,15,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"benzophenone, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7937","COc1ccc(C(=O)c2ccc(OC)cc2)cc1","InChI=1S/C15H14O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10H,1-2H3","pKaH1",-4.34,35,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"benzophenone, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7937","COc1ccc(C(=O)c2ccc(OC)cc2)cc1","InChI=1S/C15H14O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10H,1-2H3","pKaH1",-4.31,45,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"benzophenone, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7938","O=C1C=Cc2cc3cccc4ccc5ccc1c2c5c43","InChI=1S/C19H10O/c20-16-9-7-14-10-13-3-1-2-11-4-5-12-6-8-15(16)18(14)19(12)17(11)13/h1-10H","pKaH1",-0.58,,,,,"G6",,,"3H-Benzo[c,d]pyren-3-one","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7939","O=C1C=C(O)c2cc3cccc4ccc5ccc1c2c5c43","InChI=1S/C19H10O2/c20-15-9-16(21)14-8-12-3-1-2-10-4-5-11-6-7-13(15)19(14)18(11)17(10)12/h1-9,21H","pKaH1",1.28,,,,,"G6",,,"3H-Benzo[c,d]pyren-3-one, 5-hydroxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7940","CC1=CC(=O)c2ccc3ccc4cccc5cc1c2c3c45","InChI=1S/C20H12O/c1-11-9-17(21)15-8-7-13-6-5-12-3-2-4-14-10-16(11)20(15)19(13)18(12)14/h2-10H,1H3","pKaH1",-0.38,,,,,"G6",,,"3H-Benzo[c,d]pyren-3-one, 5-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7941","O=C1C=Cc2ccc3ccc4cccc5cc1c2c3c45","InChI=1S/C19H10O/c20-16-9-8-12-5-7-13-6-4-11-2-1-3-14-10-15(16)18(12)19(13)17(11)14/h1-10H","pKaH1",-0.6,,,,,"G6",,,"5H-Benzo[c,d]pyren-5-one","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7942","c1ccc2[o+]cccc2c1","InChI=1S/C9H7O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H/q+1","pKaH(R pseudo-base)",-1.96,25,"pK[BH+] for pseudo-base formation","O6","Uncertain","D8",,,"1-Benzopyrylium-cation","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7943","Brc1ccc2[o+]cccc2c1","InChI=1S/C9H6BrO/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H/q+1","pK(BH+ pseudo-base)",-3.58,25,"pK[BH+] for pseudo-base formation","O6","Uncertain","C3",,,"1-Benzopyrylium-cation, 6-bromo-","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp7944","Brc1ccc2ccc[o+]c2c1","InChI=1S/C9H6BrO/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H/q+1","pK(BH+ pseudo-base)",-3.31,25,"pK[BH+] for pseudo-base formation","O6","Uncertain","C3",,,"1-Benzopyrylium-cation, 7-bromo-","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp7945","Clc1ccc2[o+]cccc2c1","InChI=1S/C9H6ClO/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H/q+1","pK(BH+ pseudo-base)",-3.44,25,"pK[BH+] for pseudo-base formation","O6","Uncertain","C3",,,"1-Benzopyrylium-cation, 6-chloro-","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp7946","Clc1ccc2ccc[o+]c2c1","InChI=1S/C9H6ClO/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H/q+1","pK(BH+ pseudo-base)",-3.24,25,"pK[BH+] for pseudo-base formation","O6","Uncertain","C3",,,"1-Benzopyrylium-cation, 7-chloro-","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp7947","COc1ccc2[o+]cccc2c1","InChI=1S/C10H9O2/c1-11-9-4-5-10-8(7-9)3-2-6-12-10/h2-7H,1H3/q+1","pK(BH+ pseudo-base)",-0.65,25,"pK[BH+] for pseudo-base formation","O6","Uncertain","C3",,,"1-Benzopyrylium-cation, 6-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp7948","Cc1ccc2[o+]cccc2c1","InChI=1S/C10H9O/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3/q+1","pK(BH+ pseudo-base)",-1.03,25,"pK[BH+] for pseudo-base formation","O6","Uncertain","C3",,,"1-Benzopyrylium-cation, 6-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp7949","Cc1ccc2ccc[o+]c2c1","InChI=1S/C10H9O/c1-8-4-5-9-3-2-6-11-10(9)7-8/h2-7H,1H3/q+1","pK(BH+ pseudo-base)",-0.73,25,"pK[BH+] for pseudo-base formation","O6","Uncertain","C3",,,"1-Benzopyrylium-cation, 7-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp7950","CSc1ccc2[o+]cccc2c1","InChI=1S/C10H9OS/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3/q+1","pK(BH+ pseudo-base)",-1.97,25,"pK[BH+] for pseudo-base formation","O6","Uncertain","C3",,,"1-Benzopyrylium-cation, 6-methylthio-","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp7951","CSc1ccc2ccc[o+]c2c1","InChI=1S/C10H9OS/c1-12-9-5-4-8-3-2-6-11-10(8)7-9/h2-7H,1H3/q+1","pK(BH+ pseudo-base)",-0.68,25,"pK[BH+] for pseudo-base formation","O6","Uncertain","C3",,,"1-Benzopyrylium-cation, 7-methylthio-","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp7952","c1ccc2[se+]cccc2c1","InChI=1S/C9H7Se/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H/q+1","pKaH(R pseudo-base)",1.2,,"pK[R] for pseudo-base formation",,,"D8",,,"1-Benzoseleninium cation","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7953","c1ccc2[s+]cccc2c1","InChI=1S/C9H7S/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H/q+1","pKaH(R pseudo-base)",3.15,25,"pK[R] for pseudo-base formation",,,"D8",,,"1-Benzothiopyrylium cation","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7954","c1ccc2c[s+]ccc2c1","InChI=1S/C9H7S/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H/q+1","pKaH(R pseudo-base)",2.17,,"pK[R] for pseudo-base formation",,,"D8",,,"2-Benzothiopyrylium cation","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp7955","O=C(Cc1ccccc1)c1ccccc1","InChI=1S/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2","pKaH1",-6.85,25,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","F6",," For pK values of disubstituted benzyl phenol ketones in aqueous H2SO4 solutions see ref F6. +For pK values of diaryl ketones in aqueous H2SO4 see ref S53","Benzyl phenyl ketone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7956","CCCCO","InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","pKaH1",-2.35,,"Ho value at half-ionization, aq. H2SO4 solutions","DISTRIB.","Uncertain","A48",,,"n-Butanol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7957","CCC(C)O","InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3","pKaH1",-2.16,,"Ho value at half-ionization, aq. H2SO4 solutions","DISTRIB.","Uncertain","A48",,,"sec-Butanol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7958","CC(C)(C)O","InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3","pKaH1",-2.56,,"Ho value at half-ionization, aq. H2SO4 solutions","DISTRIB.","Uncertain","A48",,,"t-Butanol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7960","C=C(C)[C@H]1CC=C(C)C(=O)C1","InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1","pKaH1",-2.92,,"HA scale, aq. H2SO4 solutions","O6","Uncertain","Z3",,,"d-Carvone","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7961","O=C(/C=C/c1ccccc1)c1ccccc1","InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+","pKaH1",-5,25,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","N24",," Other measurements: T29 +For values of substituted chalcones in 5% dioxan-95% aqueous H2SO4 see ref. N24. +For values of para-substituted chalcones in acetic acid-sulphuric acid see ref. T28","Chalcone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","25+2","H2SO4" +"perrin_supp7962","O=c1ccoc2ccccc12","InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","pKaH1",-2,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25b",,,"Chromone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7963","CC(C)c1cc(=O)c2ccccc2o1","InChI=1S/C12H12O2/c1-8(2)12-7-10(13)9-5-3-4-6-11(9)14-12/h3-8H,1-2H3","pKaH1",-1.17,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25b",,,"chromone, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7964","COc1ccc2c(=O)ccoc2c1","InChI=1S/C10H8O3/c1-12-7-2-3-8-9(11)4-5-13-10(8)6-7/h2-6H,1H3","pKaH1",-1.38,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25b",,,"chromone, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7965","Cc1cc(=O)c2ccccc2o1","InChI=1S/C10H8O2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3","pKaH1",-1.16,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25b",,,"chromone, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7966","Cc1ccc2c(=O)ccoc2c1","InChI=1S/C10H8O2/c1-7-2-3-8-9(11)4-5-12-10(8)6-7/h2-6H,1H3","pKaH1",-1.7,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25b",,,"chromone, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7967","O=c1ccc2ccccc2o1","InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","pKaH1",-4.97,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25c",,,"Coumarin","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7968","C/C=C/C=O","InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+","pKaH1",-4.32,,"HA scale, aq. H2SO4 solutions","O6","Uncertain","Z2",,,"Crotonaldehyde","['manual_inconsistent']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7969","C/C=C/C(=O)O","InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+","pKaH1",-4.03,,"HA scale, aq. H2SO4 solutions","O6","Uncertain","Z2",,,"Crotonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7969","C/C=C/C(=O)O","InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+","pKaH1",-6.17,22,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","S44",,,"Crotonic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","22+2","H2SO4" +"perrin_supp7970","OC1CCCCC1","InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2","pKaH1",-2.5,25,"Ho scale, aq. H2SO4 solutions","DISTRIB.","Uncertain","V17",,,"Cyclohexanol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7971","O=C1C=CCCC1","InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2","pKaH1",-3.59,,"HA scale, aq. H2SO4 solutions","O6","Uncertain","Z2",,,"2-Cyclohexen-1-one","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7972","CC1=CC(=O)CC(C)C1","InChI=1S/C8H12O/c1-6-3-7(2)5-8(9)4-6/h4,7H,3,5H2,1-2H3","pKaH1",-2.86,,"HA scale, aq. H2SO4 solutions","O6","Uncertain","Z3",,,"2-Cyclohexen-1-one, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7973","CCOC1=CC(=O)CCC1","InChI=1S/C8H12O2/c1-2-10-8-5-3-4-7(9)6-8/h6H,2-5H2,1H3","pKaH1",-0.77,,"HA aq. H2SO4 solutions","O6","Uncertain","Z3",,,"2-Cyclohexen-1-one, 3-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7974","O=C1C=C(O)CCC1","InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h4,7H,1-3H2","pKaH1",-0.84,,"HA aq. H2SO4 solutions","O6","Uncertain","Z3",,,"2-Cyclohexen-1-one, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7975","CC1=CC(=O)CCC1","InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3","pKaH1",-2.83,,"HA scale, aq. H2SO4 solutions","O6","Uncertain","Z3",,,"2-Cyclohexen-1-one, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7977","O=C1C=CCC1","InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2","pKaH1",-3.55,,"HA scale, aq. H2SO4 solutions","O6","Uncertain","Z3",,,"2-Cyclopenten-1-one","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7977","O=C1C=CCC1","InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2","pKaH1",-5.48,,"Ho scale","O6","Uncertain","Z3",,,"2-Cyclopenten-1-one","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7978","CC1=C(C)C(=O)CC1","InChI=1S/C7H10O/c1-5-3-4-7(8)6(5)2/h3-4H2,1-2H3","pKaH1",-2.55,,"HA scale, aq. H2SO4 solutions","O6","Uncertain","Z3",,,"2-Cyclopenten-1-one, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7979","CC1=C(O)C(=O)CC1","InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3","pKaH1",-3.27,,"HA scale, aq. H2SO4 solutions","O6","Uncertain","Z3",,,"2-Cyclopenten-1-one, 2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7980","CC1=CC(=O)CC1","InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3","pKaH1",-2.82,,"HA scale, aq. H2SO4 solutions","O6","Uncertain","Z3",,,"2-Cyclopenten-1-one, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7981","O=c1c(-c2ccccc2)c1-c1ccccc1","InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H","pKaH1",-2.5,,"Ho value at half-protonation",,,"B69",,,"cyclopropenone, diphenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp7982","CCCc1c(CCC)c1=O","InChI=1S/C9H14O/c1-3-5-7-8(6-4-2)9(7)10/h3-6H2,1-2H3","pKaH1",-1.9,,"Ho value at half-protonation, in aq. H2SO4","NMR",,"B68",,,"cyclopropenone, dipropyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7983","CC(=O)C1CC1","InChI=1S/C5H8O/c1-4(6)5-2-3-5/h5H,2-3H2,1H3","pKaH1",-6.52,"not_stated","In aq. H2SO4 solutions","NMR","Uncertain","C30",," Ref also gives pK(BH+) of cyclobutyl and cyclohexyl methyl ketones","Cyclopropyl methyl ketone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7984","c1ccc2c(c1)c[o+]c1ccccc12","InChI=1S/C13H9O/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H/q+1","pKR",-5.96,,"pKR for pseudo-base formation",,,"D8",,,"Dibenzo[b,d]pyrylium cation","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp7985","c1ccc2c(c1)c[se+]c1ccccc12","InChI=1S/C13H9Se/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H/q+1","pKR",-4.28,,"pKR for pseudo-base formation",,,"D8",,,"Dibenzo[b,d]seleninium cation","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp7986","c1ccc2c(c1)c[s+]c1ccccc12","InChI=1S/C13H9S/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H/q+1","pKR",-1.67,,"pKR for pseudo-base formation",,,"D8",,,"Dibenzo[b,d]thiopyrylium cation","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp7987","O=S(Cc1ccccc1)Cc1ccccc1","InChI=1S/C14H14OS/c15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2","pKaH1",-2.03,25,"Ho scale aq. H2SO4 solutions","DISTRIB.","Uncertain","K22",,,"Dibenzylsulphoxide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7988","CCCCS(=O)CCCC","InChI=1S/C8H18OS/c1-3-5-7-10(9)8-6-4-2/h3-8H2,1-2H3","pKaH1",-1.47,25,"Ho scale in aq. H2SO4 solutions","DISTRIB.","Uncertain","V18",,,"Dibutyl sulphoxide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7989","CCOCC","InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","pKaH1",-6.2,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water","NMR","Uncertain","E4",," Other measurements: W9","Diethyl ether","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7989","CCOCC","InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","pKaH1",-5.7,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water","titration","Uncertain","E2",," Other measurements: W9","Diethyl ether","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7989","CCOCC","InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","pKaH1",-3.53,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water","vapour pressure","Uncertain","J5",," Other measurements: W9","Diethyl ether","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7989","CCOCC","InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","pKaH1",-5.1,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",,"Uncertain","A52",," Other measurements: W9","Diethyl ether","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7990","COc1cc(-c2ccc3ccc(O)cc3[o+]2)ccc1O.[Cl-]","InChI=1S/C16H12O4.ClH/c1-19-16-8-11(3-6-13(16)18)14-7-4-10-2-5-12(17)9-15(10)20-14;/h2-9H,1H3,(H-,17,18);1H","pKaH1",3.17,,"not staed neutral molecule is in equilibrium with corresponding (ring-opened) 2-hydroxychalcone","O5","Uncertain","J14",,,"4',7-Dihydroxy-3'-methoxyflavylium chloride","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp7993","CC(=O)N(C)C","InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3","pKaH1",-0.39,,"Ho scale, aq. H2SO4 solutions","NMR","Uncertain","H3",,,"N,N-Dimethylacetamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7994","CP(C)(=S)S","InChI=1S/C2H7PS2/c1-3(2,4)5/h1-2H3,(H,4,5)","pKaH1",-1.07,,"Ho scale, aq. H2SO4 solutions (pK of -1.07 attributed to (CH3)2PS2H[++] (CH3)2PS[2-] + H[+]","NMR","Uncertain","H3",,,"Dimethyldithiophosphinic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7994","CP(C)(=S)S","InChI=1S/C2H7PS2/c1-3(2,4)5/h1-2H3,(H,4,5)","pKaH2",-5.72,,"Ho scale, aq. H2SO4 solutions (pK of -1.07 attributed to (CH3)2PS2H[++] (CH3)2PS[2-] + H[+]","NMR","Uncertain","H3",,,"Dimethyldithiophosphinic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7995","CN(C)C=O","InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3","pKaH1",-0.3,"not_stated","I=0.5(NaClO4), metanil yellow taken as standard, solution 4% in dimethylformamide","O2","Uncertain","B1",,,"N,N-Dimethylformamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp7996","COP(C)(=O)OC","InChI=1S/C3H9O3P/c1-5-7(3,4)6-2/h1-3H3","pKaH1",-5.22,,"Ho scale, aq. H2SO4 solutions","NMR","Uncertain","H3",,,"Dimethyl methylphosphonate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7997","CP(C)(=O)c1ccccc1","InChI=1S/C8H11OP/c1-10(2,9)8-6-4-3-5-7-8/h3-7H,1-2H3","pKaH1",-2.09,,"Ho scale, aq. H2SO4 solutions","NMR","Uncertain","H3",,,"Dimethylphenylphosphine oxide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7998","CP(C)(=S)c1ccccc1","InChI=1S/C8H11PS/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3","pKaH1",-4.58,,"Ho scale, aq. H2SO4 solutions","NMR","Uncertain","H3",,,"Dimethylphenylphosphine sulphide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp7999","CP(C)(=O)O","InChI=1S/C2H7O2P/c1-5(2,3)4/h1-2H3,(H,3,4)","pKaH1",-4.07,,"Ho scale, aq. H2SO4 solutions","NMR","Uncertain","H3",,,"Dimethylphosphinic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8000","CS(C)=O","InChI=1S/C2H6OS/c1-4(2)3/h1-2H3","pKaH1",-2.78,,"Ho scale, aq. H2SO4 solutions","NMR","Uncertain","H2",," For pK values of substituted methyl and phenyl sulphoxides in aqueous H2SO4 and HClO4 see ref. L4","Dimethyl sulphoxide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8000","CS(C)=O","InChI=1S/C2H6OS/c1-4(2)3/h1-2H3","pKaH1",-2.16,,"HA scale, aq. H2SO4 solutions","NMR","Uncertain","L4",," For pK values of substituted methyl and phenyl sulphoxides in aqueous H2SO4 and HClO4 see ref. L4","Dimethyl sulphoxide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8001","CC1CCC2=CC(=O)CCC2(C)C1=O","InChI=1S/C12H16O2/c1-8-3-4-9-7-10(13)5-6-12(9,2)11(8)14/h7-8H,3-6H2,1-2H3","pKaH1",-3.32,,"HA scale, aq. H2SO4 solutions","O6","Uncertain","Z3",,,"2,8a-Dimethyl-3,4,8,8a-tetrahydro-1,6(2H,7H)-naphthalene-dione","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8002","CC(=S)N(C)C","InChI=1S/C4H9NS/c1-4(6)5(2)3/h1-3H3","pKaH1",-1.53,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","J4",,,"N,N-Dimethylthioacetamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","20+1","H2SO4" +"perrin_supp8003","CN(C)C=S","InChI=1S/C3H7NS/c1-4(2)3-5/h3H,1-2H3","pKaH1",-2.54,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","J4",,,"N,N-Dimethylthioformamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","20+1","H2SO4" +"perrin_supp8004","CN(C)C(=S)C(C)(C)C","InChI=1S/C7H15NS/c1-7(2,3)6(9)8(4)5/h1-5H3","pKaH1",-1.51,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","J4",,,"N,N-Dimethylthiopivalamide","['OPSIN_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH","20+1","H2SO4" +"perrin_supp8005","CCC(=S)N(C)C","InChI=1S/C5H11NS/c1-4-5(7)6(2)3/h4H2,1-3H3","pKaH1",-1.5,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","J4",,,"N,N-Dimethylthiopropionamide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","20+1","H2SO4" +"perrin_supp8007","OC(c1ccccc1)c1ccccc1","InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H","pKR",-13.1,,"pKR value, using Co acidity function","O6","Uncertain","T30",,,"Diphenylcarbinol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"other",, +"perrin_supp8008","O=c1c(-c2ccccc2)c1-c1ccccc1","InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H","pKaH1",-3.2,,"Insufficient details","O","Uncertain","K18a",,,"Diphenylcyclopropenone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8009","CP(=O)(c1ccccc1)c1ccccc1","InChI=1S/C13H13OP/c1-15(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3","pKaH1",-3.2,,"Ho scale, aq. H2SO4 solutions","NMR","Uncertain","H3",,,"Diphenylmethylphosphine oxide","['manual_inconsistent']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8010","CP(=S)(c1ccccc1)c1ccccc1","InChI=1S/C13H13PS/c1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3","pKaH1",-4.75,,"Ho scale, aq. H2SO4 solutions","NMR","Uncertain","H3",,,"Diphenylmethylphosphine sulphide","['manual_inconsistent']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8011","O=[Se](c1ccccc1)c1ccccc1","InChI=1S/C12H10OSe/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H","pKaH1",0.35,25,"Ho scale, aq. H2SO4 solutions","DISTRIB.","Uncertain","K22",,,"Diphenyl selenoxide","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8012","O=S(c1ccccc1)c1ccccc1","InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H","pKaH1",-3.19,25,"Ho scale, aq. H2SO4 solutions","DISTRIB.","Uncertain","K22",,,"Diphenylsulphoxide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8012","O=S(c1ccccc1)c1ccccc1","InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H","pKaH1",-3.38,,"Ho scale, aq. H2SO4 solutions","NMR","Uncertain","H2",,,"Diphenylsulphoxide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8012","O=S(c1ccccc1)c1ccccc1","InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H","pKaH1",-2.07,,"Ho scale","DISTRIB.","Uncertain","V18",,,"Diphenylsulphoxide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8013","OC(c1ccccc1)(c1ccccc1)c1cccs1","InChI=1S/C17H14OS/c18-17(16-12-7-13-19-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13,18H","pKR",-3.4,,"pKR value using Co acidity function","O6","Uncertain","T30",,,"Diphenyl-2-thienylcarbinol-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"other",, +"perrin_supp8014","OC(c1ccccc1)(c1ccccc1)c1ccsc1","InChI=1S/C17H14OS/c18-17(16-11-12-19-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,18H","pKR",-5,,"pKR value using Co acidity function","O6","Uncertain","T30",,,"Diphenyl-3-thienylcarbinol-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"other",, +"perrin_supp8015","OC(c1cccs1)c1cccs1","InChI=1S/C9H8OS2/c10-9(7-3-1-5-11-7)8-4-2-6-12-8/h1-6,9-10H","pKR",-4.1,,"pKR value using Co acidity function","O6","Uncertain","T30",,,"Di-2-thienylcarbinol","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"other",, +"perrin_supp8016","CCO","InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3","pKaH1",-0.33,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water","Calorim.","Uncertain","H11",,,"Ethanol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8016","CCO","InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3","pKaH1",-0.33,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water","C","Uncertain","H8",,,"Ethanol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8016","CCO","InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3","pKaH1",-4.8,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water","NMR.","Uncertain","E4",,,"Ethanol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8016","CCO","InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3","pKaH1",-2.3,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water","KIN.","Uncertain","S39",,,"Ethanol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8016","CCO","InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3","pKaH1",-5.1,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",,"Uncertain","A52",,,"Ethanol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8017","CCOC(C)=O","InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3","pKaH1",-6.93,25,"Absorbance readings in H2SO4 solutions at t=0","O6","Uncertain","L5",,,"Ethyl acetate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8018","CC1=CC=CC(C)(C)CC1=O","InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)7-9(8)11/h4-6H,7H2,1-3H3","pKaH1",-4.9,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","H41a",,,"Eucarvone","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8019","O=c1cc(-c2ccccc2)oc2ccccc12","InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H","pKaH1",-1.33,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25b",,,"Flavone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8020","O=C1c2ccccc2-c2ccccc21","InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H","pKaH1",-8.17,20,"Ho scale, corrected for medium (H2SO4) effect on spectra","O6","Uncertain","G28",,,"Fluorenone","['manual_inconsistent']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8021","O=C1C=CC=CC2CC12","InChI=1S/C8H8O/c9-8-4-2-1-3-6-5-7(6)8/h1-4,6-7H,5H2","pKaH1",-2.8,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","H41a",,,"Homotropone","['pubchem_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8022","O=c1c(-c2ccccc2)coc2ccccc12","InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H","pKaH1",-2.52,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25b",,,"Isoflavone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8023","CC(C)O","InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3","pKaH1",-4.7,,,"RAMAN","Uncertain","W13",," Other measurements: G15, H8, W8","Isopropanol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8023","CC(C)O","InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3","pKaH1",-5.2,,,"RAMAN","Uncertain","W13",," Other measurements: G15, H8, W8","Isopropanol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8023","CC(C)O","InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3","pKaH1",-3.8,,,"KIN","Uncertain","R17",," Other measurements: G15, H8, W8","Isopropanol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8023","CC(C)O","InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3","pKaH1",-2.5,,,"Solvent extraction","Uncertain","S39",," Other measurements: G15, H8, W8","Isopropanol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8026","CC(=O)C=C(C)C","InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3","pKaH1",-5.36,20,"Ho scale, corrected for medium (H2SO4) effect on spectra","O6","Uncertain","G28",,,"Mesityl oxide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8027","CO","InChI=1S/CH4O/c1-2/h2H,1H3","pKaH1",-0.34,,,"C","Uncertain","H8",," For the relative basicities of water, methanol, other alcohols, dioxan, acetone and ethyl acetate, see ref. G11","Methanol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8027","CO","InChI=1S/CH4O/c1-2/h2H,1H3","pKaH1",-1.05,,,"O6","Uncertain","W8",," For the relative basicities of water, methanol, other alcohols, dioxan, acetone and ethyl acetate, see ref. G11","Methanol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8027","CO","InChI=1S/CH4O/c1-2/h2H,1H3","pKaH1",-2.2,,,"RAMAN","Uncertain","D9",," For the relative basicities of water, methanol, other alcohols, dioxan, acetone and ethyl acetate, see ref. G11","Methanol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8027","CO","InChI=1S/CH4O/c1-2/h2H,1H3","pKaH1",-4.9,,,"RAMAN","Uncertain","W13",," For the relative basicities of water, methanol, other alcohols, dioxan, acetone and ethyl acetate, see ref. G11","Methanol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8028","COC(C)=O","InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3","pKaH1",-7.25,25,"Absorbance readings in H2SO4 solutions at t=0","O6","Uncertain","Y5",,,"Methyl acetate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8029","COC(=O)c1ccccc1","InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3","pKaH2",-8.11,20,"Ho scale, corrected for medium (H2SO4) effect on spectra","O6","Uncertain","G28",,,"Methyl benzoate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8029","COC(=O)c1ccccc1","InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3","pKaH1",-6.51,20,"Ho scale, corrected for medium (H2SO4) effect on spectra","O6","Uncertain","G28",,,"Methyl benzoate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8031","CC(=O)c1cccc2ccccc12","InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3","pKaH1",-6.22,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","H44",,,"Methyl 1-naphthyl ketone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8031","CC(=O)c1cccc2ccccc12","InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3","pK(BH+ first excited)",5.79,,"pK(BH+) for first excited state, by Forster cycle","O6","Uncertain","H44",,,"Methyl 1-naphthyl ketone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"other",, +"perrin_supp8032","CC(=O)c1ccc2ccccc2c1","InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3","pKaH1",-6.16,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","H44",,,"Methyl 2-naphthyl ketone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8032","CC(=O)c1ccc2ccccc2c1","InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3","pK(BH+ first excited)",5.27,,"pK(BH+) for first excited state, by Forster cycle","O6","Uncertain","H44",,,"Methyl 2-naphthyl ketone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"other",, +"perrin_supp8036","CC=C(C)C(C)=O","InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3","pKaH1",-3.42,,"HA scale, aq. H2SO4 solutions","O6","Uncertain","Z2",,,"3-Methyl-3-penten-2-one-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8037","O=Cc1cccc2ccccc12","InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H","pKaH1",-6.46,20,"Ho scale, corrected for medium (H2SO4) effect on spectra","O6","Uncertain","G28",,,"1-Naphthaldehyde","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8037","O=Cc1cccc2ccccc12","InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H","pKaH1",-6.63,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","H44",,,"1-Naphthaldehyde","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8037","O=Cc1cccc2ccccc12","InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H","pK(BH+ first excited)",3.8,,"pK(BH+) for first excited state, by Forster cycle","O6","Uncertain","H44",,,"1-Naphthaldehyde","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"other",, +"perrin_supp8037","O=Cc1cccc2ccccc12","InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H","pKaH1",-6.34,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","C35",,,"1-Naphthaldehyde","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8038","O=Cc1ccc2ccccc2c1","InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H","pKaH1",-7.04,20,"Ho scale, corrected for medium (H2SO4) effect on spectra","O6","Uncertain","G28",,,"2-Naphthaldehyde","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8038","O=Cc1ccc2ccccc2c1","InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H","pKaH1",-7.08,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","H44",,,"2-Naphthaldehyde","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8038","O=Cc1ccc2ccccc2c1","InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H","pK(BH+ first excited)",3.58,,"pK(BH+) for first excited state, by Forster cycle","O6","Uncertain","H44",,,"2-Naphthaldehyde","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"other",, +"perrin_supp8038","O=Cc1ccc2ccccc2c1","InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H","pKaH1",-6.68,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","C35",,,"2-Naphthaldehyde","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8039","NC(=O)c1ccc2ccccc2c1","InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)","pKaH1",-2.35,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","H44",," For pK values of naphthamides and derivatives in aqueous H2SO4, see ref. H43","2-Naphthamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8039","NC(=O)c1ccc2ccccc2c1","InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)","pKaH1",-1.95,,"HA scale","O6","Uncertain","H44",," For pK values of naphthamides and derivatives in aqueous H2SO4, see ref. H43","2-Naphthamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8039","NC(=O)c1ccc2ccccc2c1","InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)","pK(BH+ first excited)",2.47,,"pK(BH+) for first excited state, by Forster cycle","O6","Uncertain","H44",," For pK values of naphthamides and derivatives in aqueous H2SO4, see ref. H43","2-Naphthamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"other",, +"perrin_supp8040","O=C(O)c1cccc2ccccc12","InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)","pKaH1",-7.7,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","H44",,,"1-Naphthoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8040","O=C(O)c1cccc2ccccc12","InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)","pK(BH+ first excited)",-0.2,,"pK(BH+) for first excited state, by Forster cycle","O6","Uncertain","H44",,,"1-Naphthoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"other",, +"perrin_supp8041","O=C(O)c1ccc2ccccc2c1","InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)","pKaH1",-7.68,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","H44",,,"2-Naphthoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8041","O=C(O)c1ccc2ccccc2c1","InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)","pK(BH+ first excited)",-0.35,,"pK(BH+) for first excited state, by Forster cycle","O6","Uncertain","H44",,,"2-Naphthoic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"other",, +"perrin_supp8042","O=c1ccsc2ccc3ccccc3c12","InChI=1S/C13H8OS/c14-11-7-8-15-12-6-5-9-3-1-2-4-10(9)13(11)12/h1-8H","pKaH1",-0.89,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25c",,,"1H-Naphtho[2,1-b]thiopyran-1-one","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8043","O=c1ccsc2c1ccc1ccccc12","InChI=1S/C13H8OS/c14-12-7-8-15-13-10-4-2-1-3-9(10)5-6-11(12)13/h1-8H","pKaH1",-0.89,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25c",,,"4H-Naphtho[1,2-b]thiopyran-4-one","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8044","O=[N+]([O-])c1ccccc1","InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H","pKaH1",-12.19,24,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","V15",,,"Nitrobenzene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2","H2SO4" +"perrin_supp8045","O=[N+]([O-])c1ccc(Cl)cc1","InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H","pKaH1",-12.63,24,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","V15",,,"Nitrobenzene, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2","H2SO4" +"perrin_supp8046","O=C1C=Cc2cccc3cccc1c23","InChI=1S/C13H8O/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8H","pKaH1",-1.4,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","C35",,,"Perinaphthenone","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8047","O=Cc1cc2ccccc2c2ccccc12","InChI=1S/C15H10O/c16-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-10H","pKaH1",-6.39,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","C35",,,"9-Phenanthraldehyde","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8048","CCOc1cc(O)cc(OCC)c1","InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3","pKaH1",-6.64,25,"HR’ scale, aq. HClO4 solutions","O6","Uncertain","K39",,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp8052","OC(c1ccccc1)(c1cccs1)c1cccs1","InChI=1S/C15H12OS2/c16-15(13-8-4-10-17-13,14-9-5-11-18-14)12-6-2-1-3-7-12/h1-11,16H","pKR",-1.2,,"pKR value, using Co acidity function","O6","Uncertain","T30",,,"Phenyldi-2-thienylcarbinol","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"other",, +"perrin_supp8053","CS(=O)c1ccccc1","InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3","pKaH1",-2.37,,"aq. H2SO4 solutions","O",,"L3",,,"Phenyl methyl sulphoxide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8053","CS(=O)c1ccccc1","InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3","pKaH1",-2.25,,"aq. HClO4 solutions","O",,"L3",,,"Phenyl methyl sulphoxide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp8053","CS(=O)c1ccccc1","InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3","pKaH1",-2.18,,"aq. H2SO4 solutions","NMR",,"L3",,,"Phenyl methyl sulphoxide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8053","CS(=O)c1ccccc1","InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3","pKaH1",-2.26,,"aq. HClO4 solutions","NMR",,"L3",,,"Phenyl methyl sulphoxide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp8054","OC(c1ccccc1)c1cccs1","InChI=1S/C11H10OS/c12-11(10-7-4-8-13-10)9-5-2-1-3-6-9/h1-8,11-12H","pKR",-9.9,,"pKR value, using Co acidity function","O6","Uncertain","T30",,,"Phenyl-2-thienylcarbinol","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"other",, +"perrin_supp8055","Oc1cc(O)cc(O)c1","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","pKaH1",-7.74,25,"HR’ value for C(BH+)=C(B), aq. HClO4 solutions","O6","Uncertain","K39",," For values of phloroglucinol and its methylethers in aqueous HClO4 see ref. S18","Phloroglucinol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"HClO4" +"perrin_supp8055","Oc1cc(O)cc(O)c1","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","pK(BH+)",-3.83,,"pK(BH+) value for C(BH+) = C(B), Ho scale. Does not fit Ho or HR' scale","O6","Uncertain","S17, S18",," For values of phloroglucinol and its methylethers in aqueous HClO4 see ref. S18","Phloroglucinol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"other",, +"perrin_supp8056","COc1ccc(C2(O)OC(C)(C)c3ccccc32)cc1","InChI=1S/C17H18O3/c1-16(2)14-6-4-5-7-15(14)17(18,20-16)12-8-10-13(19-3)11-9-12/h4-11,18H,1-3H3","pKaH1",0.56,"not_stated","pKR+ in aq. H2SO4 containing 1% ethanol","O6","Uncertain","M9",,,"phthalan, 1-p-anisyl-1-hydroxy-3,3-dimethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4 and 1% ethanol" +"perrin_supp8057","CC1(C)OC(O)(c2ccccc2CCO)c2ccccc21","InChI=1S/C18H20O3/c1-17(2)15-9-5-6-10-16(15)18(20,21-17)14-8-4-3-7-13(14)11-12-19/h3-10,19-20H,11-12H2,1-2H3","pKR+",-1.07,"not_stated","pKR+, insufficient details","O","Uncertain","P11",,,"phthalan, 1-(o-ethoxyphenyl)-1-hydroxy-3,3-dimethyl-","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp8058","CC1(C)OC(O)(c2ccc(CCO)cc2)c2ccccc21","InChI=1S/C18H20O3/c1-17(2)15-5-3-4-6-16(15)18(20,21-17)14-9-7-13(8-10-14)11-12-19/h3-10,19-20H,11-12H2,1-2H3","pKR+",0.58,"not_stated","pKR+, insufficient details","O","Uncertain","P11",,,"phthalan, 1-(p-ethoxyphenyl)-1-hydroxy-3,3-dimethyl-","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp8059","CC1(C)OC(O)(c2ccccc2)c2ccccc21","InChI=1S/C16H16O2/c1-15(2)13-10-6-7-11-14(13)16(17,18-15)12-8-4-3-5-9-12/h3-11,17H,1-2H3","pKR+",-1.77,"not_stated","pKR+, in aq. H2SO4 containing 1% ethanol","O6","Uncertain","M9",,,"phthalan, 1-hydroxy-3,3-dimethyl-1-phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"other",,"H2SO4 and 1% ethanol" +"perrin_supp8060","Cc1ccc(C2(O)OC(C)(C)c3ccccc32)cc1","InChI=1S/C17H18O2/c1-12-8-10-13(11-9-12)17(18)15-7-5-4-6-14(15)16(2,3)19-17/h4-11,18H,1-3H3","pKR+",-0.83,"not_stated","pKR+, in aq. H2SO4 containing 1% ethanol","O6","Uncertain","M9",,,"phthalan, 1-hydroxy-3,3-dimethyl-1-p-tolyl-","['manual_no_smiles']",1,,"perrin_supp",,"other",,"H2SO4 and 1% ethanol" +"perrin_supp8061","COc1ccccc1C1(O)OC(C)(C)c2ccccc21","InChI=1S/C17H18O3/c1-16(2)12-8-4-5-9-13(12)17(18,20-16)14-10-6-7-11-15(14)19-3/h4-11,18H,1-3H3","pKR+",0.95,"not_stated","pKR+, insufficient details","O","Uncertain","P11",,,"phthalan, 1-hydroxy-1-(2-methoxyphenyl)-3,3-dimethyl-","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp8061","COc1ccccc1C1(O)OC(C)(C)c2ccccc21","InChI=1S/C17H18O3/c1-16(2)12-8-4-5-9-13(12)17(18,20-16)14-10-6-7-11-15(14)19-3/h4-11,18H,1-3H3","pKR+",-0.9,,"pKR+",,,"G14",,,"phthalan, 1-hydroxy-1-(2-methoxyphenyl)-3,3-dimethyl-","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp8062","COc1cccc(C2(O)OC(C)(C)c3ccccc32)c1","InChI=1S/C17H18O3/c1-16(2)14-9-4-5-10-15(14)17(18,20-16)12-7-6-8-13(11-12)19-3/h4-11,18H,1-3H3","pKR+",-2.12,,"pKR+",,,"G14",,,"phthalan, 1-hydroxy-1-(3-methoxyphenyl)-3,3-dimethyl-","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp8063","COc1ccc(C2(O)OC(C)(C)c3ccccc32)cc1","InChI=1S/C17H18O3/c1-16(2)14-6-4-5-7-15(14)17(18,20-16)12-8-10-13(19-3)11-9-12/h4-11,18H,1-3H3","pKR+",0.58,,"pKR+",,,"G14",,,"phthalan, 1-hydroxy-1-(4-methoxyphenyl)-3,3-dimethyl-","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp8064","CC1(C)OC(C)(O)c2ccccc21","InChI=1S/C11H14O2/c1-10(2)8-6-4-5-7-9(8)11(3,12)13-10/h4-7,12H,1-3H3","pKR+",-2.46,"not_stated","pKR+, in aq. H2SO4 containing 1% ethanol","O6","Uncertain","M9",,,"phthalan, 1-hydroxy-1,3,3-trimethyl-","['manual_no_smiles']",1,,"perrin_supp",,"other",,"H2SO4 and 1% ethanol" +"perrin_supp8065","O=C1OCc2ccccc21","InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2","pKaH1",-7.98,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","H44",,,"Phthalide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8065","O=C1OCc2ccccc21","InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2","pK(BH+)",1.27,,"pK[BH+] for first excited state, by Forster cycle","O6","Uncertain","H44",,,"Phthalide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"other",, +"perrin_supp8066","CCC(N)=O","InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)","pKaH1",-0.9,24,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","E6",,,"Propionamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+3","H2SO4" +"perrin_supp8066","CCC(N)=O","InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)","pKaH1",-1.1,,"Ho scale, aq. H2SO4 solutions","NMR","Uncertain","E4",,,"Propionamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8067","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKaH1",-6.8,24,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","E6",,,"Propionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+3","H2SO4" +"perrin_supp8068","CCCOC(C)=O","InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3","pKaH1",-7.18,25,"Absorbance readings in H2SO4 solutions at t=0","O6","Uncertain","Y5",,,"n-propyl acetate","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8069","Cc1cc(C)oc(=O)c1","InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3","pKaH1",-3.78,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25d",,,"2-Pyrone, 4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8070","O=c1ccocc1","InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H","pKaH1",-1.14,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25d",,,"4-Pyrone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8071","Cc1cc(=O)cc(C)o1","InChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3","pKaH1",0.21,"not_stated","Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25d",,,"4-Pyrone, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8072","O=c1cc(-c2ccccc2)oc(-c2ccccc2)c1","InChI=1S/C17H12O2/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-12H","pKaH1",-0.21,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25d",,,"4-Pyrone, 2,6-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8074","Cc1cc(=O)cc(-c2ccccc2)o1","InChI=1S/C12H10O2/c1-9-7-11(13)8-12(14-9)10-5-3-2-4-6-10/h2-8H,1H3","pKaH1",-0.02,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25d",,,"4-Pyrone, 2-methyl-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8075","O=c1ccoc(-c2ccccc2)c1","InChI=1S/C11H8O2/c12-10-6-7-13-11(8-10)9-4-2-1-3-5-9/h1-8H","pKaH1",-0.55,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25d",,,"4-Pyrone, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8076","NC(=O)c1ccc[nH]1","InChI=1S/C5H6N2O/c6-5(8)4-2-1-3-7-4/h1-3,7H,(H2,6,8)","pKaH1",-1.23,25,"aq. H2SO4 solutions, HA scale","O6","Uncertain","Y7",,,"2-Pyrrolecarboxamide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8077","c1ccc2[se+]c3ccccc3cc2c1","InChI=1S/C13H9Se/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H/q+1","pKR",-1.67,,"pKR for pseudo-base formation",,,"D8",,,"Selenoxanthylium cation","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp8078","OC12c3c4cccc3Oc3cccc(c31)Oc1cccc(c12)O4","InChI=1S/C19H10O4/c20-19-16-10-4-1-5-11(16)22-13-7-3-9-15(18(13)19)23-14-8-2-6-12(21-10)17(14)19/h1-9,20H","pKR+",9.05,"not_stated","pK(R+); in 0.1M borate buffers","O5","Uncertain","M6",,,"Sesquixanthydrol","['pubchem_name1', 'manual_only_one']",2,,"perrin_supp",,"other",, +"perrin_supp8080","O=c1ccsc2ccccc12","InChI=1S/C9H6OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H","pKaH1",-1.12,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25c",,,"1-Thiachromone","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8081","Cc1cc(=O)c2ccccc2s1","InChI=1S/C10H8OS/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3","pKaH1",-0.69,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25c",,,"1-Thiachromone, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8082","O=c1cc(-c2ccccc2)sc2ccccc12","InChI=1S/C15H10OS/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H","pKaH1",-0.93,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25c",,,"1-Thiachromone, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8083","O=c1c(-c2ccccc2)csc2ccccc12","InChI=1S/C15H10OS/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H","pKaH1",-2.37,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25c",,,"1-Thiachromone, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8084","O=c1ccc2ccccc2s1","InChI=1S/C9H6OS/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H","pKaH1",-4.28,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25c",,,"Thiacoumarin","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8087","c1cc[s+]cc1","InChI=1S/C5H5S/c1-2-4-6-5-3-1/h1-5H/q+1","pKR",8.7,,"pKR for pseudo-base formation, from hydrolysis data","E","Uncertain","T30",,,"Thiapyrylium cation","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp8088","O=c1c2c(oc3ccccc13)C=CCS2","InChI=1S/C12H8O2S/c13-11-8-4-1-2-5-9(8)14-10-6-3-7-15-12(10)11/h1-6H,7H2","pKaH1",-4.03,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25c",,,"Thiaxanth-9-one","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8089","c1ccc2sccc2[cH+]c1","InChI=1S/C9H7S/c1-2-4-8-6-7-10-9(8)5-3-1/h1-7H/q+1","pKR",6,,"pKR for pseudo-base formation, from hydrolysis data","E","Uncertain","T30",,,"Thienotropylium cation","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp8091","NC(N)=S","InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)","pKaH1",-1.19,20,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","J4",," Other measurements: Z1 +For values of alkyl substituted thioureas see J4","Thiourea","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","20+1","H2SO4" +"perrin_supp8092","c1ccc2[s+]c3ccccc3cc2c1","InChI=1S/C13H9S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H/q+1","pKR",-0.21,,"pKR, for pseudo-base formation",,,"D8",,,"Thioxanthylium cation","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp8093","Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3","pKaH1",-13.53,24,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","V15",,,"toluene, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+2","H2SO4" +"perrin_supp8094","Cc1ccc([N+](=O)[O-])cc1","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","pKaH1",-11.27,24,"In aq. H2SO4 solution, Ho scale","O6","Uncertain","V15",,,"toluene, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+2","H2SO4" +"perrin_supp8095","O=[As](c1ccccc1)(c1ccccc1)c1ccccc1","InChI=1S/C18H15AsO/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H","pKaH1",0.99,25,"Ho scale, aq. H2SO4, solutions","DISTRIB.","Uncertain","K22",,,"Triphenylarsine oxide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8096","OC(c1ccccc1)(c1ccccc1)c1ccccc1","InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H","pKaH1",-6.71,0,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"Triphenylcarbinol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8096","OC(c1ccccc1)(c1ccccc1)c1ccccc1","InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H","pKaH1",-6.55,15,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"Triphenylcarbinol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8096","OC(c1ccccc1)(c1ccccc1)c1ccccc1","InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H","pKaH1",-6.39,30,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"Triphenylcarbinol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8096","OC(c1ccccc1)(c1ccccc1)c1ccccc1","InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H","pKaH1",-6.36,45,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"Triphenylcarbinol","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8097","COc1ccc(C(O)(c2ccccc2)c2ccc(OC)cc2)cc1","InChI=1S/C21H20O3/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15,22H,1-2H3","pKaH1",-1.2,0,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4,4'-dimethoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8097","COc1ccc(C(O)(c2ccccc2)c2ccc(OC)cc2)cc1","InChI=1S/C21H20O3/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15,22H,1-2H3","pKaH1",-1.18,15,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4,4'-dimethoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8097","COc1ccc(C(O)(c2ccccc2)c2ccc(OC)cc2)cc1","InChI=1S/C21H20O3/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15,22H,1-2H3","pKaH1",-0.69,30,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4,4'-dimethoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8097","COc1ccc(C(O)(c2ccccc2)c2ccc(OC)cc2)cc1","InChI=1S/C21H20O3/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15,22H,1-2H3","pKaH1",-0.69,45,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4,4'-dimethoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8098","COc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C20H18O2/c1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,21H,1H3","pKaH1",-3.61,20,"Ho scale, corrected for effect of medium on spectra","O6","Uncertain","G28",,,"triphenylcarbinol, 4-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp8098","COc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C20H18O2/c1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,21H,1H3","pKaH1",-3.63,0,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8098","COc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C20H18O2/c1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,21H,1H3","pKaH1",-3.37,15,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8098","COc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C20H18O2/c1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,21H,1H3","pKaH1",-3.12,30,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8098","COc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C20H18O2/c1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,21H,1H3","pKaH1",-2.91,45,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4-methoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8099","Cc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C20H18O/c1-16-12-14-19(15-13-16)20(21,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,1H3","pKaH1",-5.52,0,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8099","Cc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C20H18O/c1-16-12-14-19(15-13-16)20(21,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,1H3","pKaH1",-5.34,15,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8099","Cc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C20H18O/c1-16-12-14-19(15-13-16)20(21,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,1H3","pKaH1",-5.14,30,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8099","Cc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C20H18O/c1-16-12-14-19(15-13-16)20(21,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,1H3","pKaH1",-5.08,45,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8100","O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C19H15NO3/c21-19(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-18(14-12-17)20(22)23/h1-14,21H","pKaH1",-9.38,0,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4-nitro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8100","O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C19H15NO3/c21-19(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-18(14-12-17)20(22)23/h1-14,21H","pKaH1",-9.44,15,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4-nitro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8100","O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C19H15NO3/c21-19(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-18(14-12-17)20(22)23/h1-14,21H","pKaH1",-9.39,30,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4-nitro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8100","O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1","InChI=1S/C19H15NO3/c21-19(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-18(14-12-17)20(22)23/h1-14,21H","pKaH1",-9.48,45,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4-nitro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8101","OC(c1cccc(Cl)c1)(c1cccc(Cl)c1)c1cccc(Cl)c1","InChI=1S/C19H13Cl3O/c20-16-7-1-4-13(10-16)19(23,14-5-2-8-17(21)11-14)15-6-3-9-18(22)12-15/h1-12,23H","pKaH1",-9.44,20,"Ho scale, corrected for effect of medium on spectra","O6","Uncertain","G28",,,"triphenylcarbinol, 3,3',3""-trichloro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp8102","OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1","InChI=1S/C19H13Cl3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H","pKaH1",-7.6,0,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4,4',4""-trichloro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8102","OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1","InChI=1S/C19H13Cl3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H","pKaH1",-7.32,45,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4,4',4""-trichloro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8103","COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1","InChI=1S/C22H22O4/c1-24-19-10-4-16(5-11-19)22(23,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15,23H,1-3H3","pKaH1",0.65,0,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4,4',4""-trimethoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8103","COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1","InChI=1S/C22H22O4/c1-24-19-10-4-16(5-11-19)22(23,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15,23H,1-3H3","pKaH1",0.75,15,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4,4',4""-trimethoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8103","COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1","InChI=1S/C22H22O4/c1-24-19-10-4-16(5-11-19)22(23,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15,23H,1-3H3","pKaH1",0.84,30,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4,4',4""-trimethoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8103","COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1","InChI=1S/C22H22O4/c1-24-19-10-4-16(5-11-19)22(23,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15,23H,1-3H3","pKaH1",0.93,45,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4,4',4""-trimethoxy-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8104","O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","InChI=1S/C19H13N3O7/c23-19(13-1-7-16(8-2-13)20(24)25,14-3-9-17(10-4-14)21(26)27)15-5-11-18(12-6-15)22(28)29/h1-12,23H","pKaH1",-16.93,,"o HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4,4',4""-trinitro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8104","O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","InChI=1S/C19H13N3O7/c23-19(13-1-7-16(8-2-13)20(24)25,14-3-9-17(10-4-14)21(26)27)15-5-11-18(12-6-15)22(28)29/h1-12,23H","pKaH1",-17.81,15,"o HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4,4',4""-trinitro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8104","O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","InChI=1S/C19H13N3O7/c23-19(13-1-7-16(8-2-13)20(24)25,14-3-9-17(10-4-14)21(26)27)15-5-11-18(12-6-15)22(28)29/h1-12,23H","pKaH1",-18.31,30,"o HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4,4',4""-trinitro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8104","O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1","InChI=1S/C19H13N3O7/c23-19(13-1-7-16(8-2-13)20(24)25,14-3-9-17(10-4-14)21(26)27)15-5-11-18(12-6-15)22(28)29/h1-12,23H","pKaH1",-18.84,45,"o HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylcarbinol, 4,4',4""-trinitro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8105","O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","InChI=1S/C19H13ClN2O4/c20-19(14-4-2-1-3-5-14,15-6-10-17(11-7-15)21(23)24)16-8-12-18(13-9-16)22(25)26/h1-13H","pKaH1",-13.1,0,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylchloromethane, 4,4'-dinitro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8105","O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","InChI=1S/C19H13ClN2O4/c20-19(14-4-2-1-3-5-14,15-6-10-17(11-7-15)21(23)24)16-8-12-18(13-9-16)22(25)26/h1-13H","pKaH1",-13.22,15,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylchloromethane, 4,4'-dinitro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8105","O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","InChI=1S/C19H13ClN2O4/c20-19(14-4-2-1-3-5-14,15-6-10-17(11-7-15)21(23)24)16-8-12-18(13-9-16)22(25)26/h1-13H","pKaH1",-13.46,30,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylchloromethane, 4,4'-dinitro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8105","O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1","InChI=1S/C19H13ClN2O4/c20-19(14-4-2-1-3-5-14,15-6-10-17(11-7-15)21(23)24)16-8-12-18(13-9-16)22(25)26/h1-13H","pKaH1",-13.8,45,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"triphenylchloromethane, 4,4'-dinitro-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8106","O=P(c1ccccc1)(c1ccccc1)c1ccccc1","InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H","pKaH1",-2.1,25,"Ho scale aq. H2SO4 solutions","DISTRIB.","Uncertain","K22",,,"Triphenyl phosphine oxide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8107","O=c1cccccc1O","InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)","pKaH1",-0.53,,"Ho scale","O6","Uncertain","B39",,,"Tropolone","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp8108","O=c1cccccc1","InChI=1S/C7H6O/c8-7-5-3-1-2-4-6-7/h1-6H","pKaH1",-0.6,,"Insufficient details","O","Uncertain","K18a",,,"Tropone","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp8109","c1ccc[cH+]cc1","InChI=1S/C7H7/c1-2-4-6-7-5-3-1/h1-7H/q+1","pKR",4.7,,"pKR for pseudo-base formation","E3dg","Uncertain","D14",,,"Tropylium cation","['chemaxon_name1', 'pubchem_name1']",2,,"perrin_supp",,"other",, +"perrin_supp8110","O=c1c2ccccc2oc2ccccc12","InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H","pKaH1",-4.85,15,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"Xanthone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8110","O=c1c2ccccc2oc2ccccc12","InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H","pKaH1",-4.81,30,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"Xanthone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8110","O=c1c2ccccc2oc2ccccc12","InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H","pKaH1",-4.78,45,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"Xanthone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8110","O=c1c2ccccc2oc2ccccc12","InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H","pKaH1",-4.08,,"Ho scale, aq. H2SO4 solutions","O6","Uncertain","T25b",,,"Xanthone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8111","OC1c2ccccc2Oc2ccccc21","InChI=1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H","pKaH1",-0.36,0,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"Xanthydrol","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8111","OC1c2ccccc2Oc2ccccc21","InChI=1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H","pKaH1",-0.34,15,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"Xanthydrol","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8111","OC1c2ccccc2Oc2ccccc21","InChI=1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H","pKaH1",-0.06,30,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"Xanthydrol","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8111","OC1c2ccccc2Oc2ccccc21","InChI=1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H","pKaH1",-0.04,45,"HR scale, aq. H2SO4 solutions","O6","Uncertain","A50",,,"Xanthydrol","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8113","c1ccc2[o+]c3ccccc3cc2c1","InChI=1S/C13H9O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H/q+1","pKR",-0.83,,"pKR for pseudo-base function",,,"D8",,,"Xanthylium cation","['manual_no_smiles']",1,,"perrin_supp",,"other",, +"perrin_supp8114","C[N+](C)=c1ccc2nc3ccc(N)cc3sc-2c1.[Cl-]","InChI=1S/C14H13N3S.ClH/c1-17(2)10-4-6-12-14(8-10)18-13-7-9(15)3-5-11(13)16-12;/h3-8,15H,1-2H3;1H","pKaH2",7.2,,"Second protonation, triplet state, flash-spectroscopy -",,,"F3",,,"Azure A","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp8115","CNc1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-]","InChI=1S/C15H15N3S.ClH/c1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12;/h4-9H,1-3H3;1H","pKaH2",7.4,,"Second protonation, triplet state, flash-spectroscopy -",,,"F3",,,"Azure B","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp8116","CN=c1ccc2[nH+]c3ccc(N)cc3sc-2c1.[Cl-]","InChI=1S/C13H11N3S.ClH/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11;/h2-7H,14H2,1H3;1H","pKaH2",7,,"Second protonation, triplet state, flash-spectroscopy -",,,"F3",,,"Azure C","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp8118","Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O","InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3","pKaH1",1.26,25,,"O","Uncertain","S40",,,"o-Cresol Red","['cirpy_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8119","Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21","InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3","pKaH1",1.59,25,,"O","Uncertain","S40",,,"m-Cresol Purple","['cirpy_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8119","Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21","InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3","pKaH1",1.57,,,,,"C24",,,"m-Cresol Purple","['cirpy_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8122","O=S(=O)([O-])c1cccc(N=Nc2ccc(Nc3ccccc3)cc2)c1.[Na+]","InChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14;/h1-13,19H,(H,22,23,24);/q;+1/p-1","pKaH1",1.5,"not_stated","I=0.5(NaClO4)","O","Uncertain","B1",,,"Metanil Yellow","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp8123","CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-]","InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1","pKaH1",-0.15,35.4,"I=0.2(HCl), extrapolation to C=0, dye is strongly self-associated","O6","Uncertain","G9",,,"Methylene Blue","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp8123","CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-]","InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1","pKa1",7.5,,"Second protonation, triplet state, flash spectroscopy",,,"F3",,,"Methylene Blue","['manual_inconsistent']",1,,"perrin_supp",,"A",, +"perrin_supp8125","CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]","InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1/b16-15+;","pKaH1",3.47,,"I=0",,,"P13",,,"Methyl Orange","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp8126","Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]","InChI=1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4","pKaH1",7.8,,,,,"A2",,,"Methylthymol Blue","['chemaxon_name1', 'cirpy_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8127","CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1.[Cl-]","InChI=1S/C20H20N3O.ClH/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;/h5-12H,3-4,21H2,1-2H3;1H/q+1;/p-1","pKaH2",0.44,22,"I=0.1 (phosphate buffer)",,,"S8",,,"Nile Blue","['chemaxon_name1', 'cirpy_name1']",2,,"perrin_supp",,"AH","~22", +"perrin_supp8127","CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1.[Cl-]","InChI=1S/C20H20N3O.ClH/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;/h5-12H,3-4,21H2,1-2H3;1H/q+1;/p-1","pKaH3",-4.96,22,"In aq. H2SO4 solutions. The monocation readily dimerises",,,"S8",,,"Nile Blue","['chemaxon_name1', 'cirpy_name1']",2,,"perrin_supp",,"AH","~22","H2SO4" +"perrin_supp8128","CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]","InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1","pKaH1",3.45,"not_stated","I=0.5(NaClO4)","O","Uncertain","B1",,,"Orange III","['cirpy_name1', 'pubchem_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8129","Cc1ccc(O)c(N=Nc2ccccn2)c1","InChI=1S/C12H11N3O/c1-9-5-6-11(16)10(8-9)14-15-12-4-2-3-7-13-12/h2-8,16H,1H3","pKaH1",2.6,,,"O",,"N7",,,"2-(2-Pyridylazo)-4-methylphenol","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8129","Cc1ccc(O)c(N=Nc2ccccn2)c1","InChI=1S/C12H11N3O/c1-9-5-6-11(16)10(8-9)14-15-12-4-2-3-7-13-12/h2-8,16H,1H3","pKa1",9.15,,,"O",,"N7",,,"2-(2-Pyridylazo)-4-methylphenol","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"A",, +"perrin_supp8132","O=S(=O)(O)c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1","InChI=1S/C19H13N3O7S2/c23-19-16(31(27,28)29)10-12-9-13(30(24,25)26)6-7-14(12)18(19)22-21-15-5-1-3-11-4-2-8-20-17(11)15/h1-10,23H,(H,24,25,26)(H,27,28,29)","pKa2",1.48,20,"I=0.1, C=10-4-10-5M","O5, O6","Uncertain","B33",,,"Quinolinazo R","['manual_no_smiles']",1,,"perrin_supp",,"AH","20+1", +"perrin_supp8132","O=S(=O)(O)c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1","InChI=1S/C19H13N3O7S2/c23-19-16(31(27,28)29)10-12-9-13(30(24,25)26)6-7-14(12)18(19)22-21-15-5-1-3-11-4-2-8-20-17(11)15/h1-10,23H,(H,24,25,26)(H,27,28,29)","pKa3(OH)",11.49,20,"I=0.1, C=10-4-10-5M","O5, O6","Uncertain","B33",,,"Quinolinazo R","['manual_no_smiles']",1,,"perrin_supp",,"A","20+1", +"perrin_supp8133","CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1.[Cl-]","InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H","pKaH1",5.53,10,"C=10-4-10-5M","O",,"F11",,,"Rhodamine B","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp8133","CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1.[Cl-]","InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H","pKaH1",5.52,10,"C=10-4-10-5M","E",,"F11",,,"Rhodamine B","['manual_inconsistent']",1,,"perrin_supp",,"AH","10 (assumed)", +"perrin_supp8134","CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-]","InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H","pKaH1",4.94,0,"C=10-4-10-5M","O",,"F11",,,"Rhodamine S","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp8134","CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-]","InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H","pKaH1",4.7,0,"C=10-4-10-5M","E",,"F11",,,"Rhodamine S","['manual_inconsistent']",1,,"perrin_supp",,"AH","0 (assumed)", +"perrin_supp8135","CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc(N)c(C)cc12.[Cl-]","InChI=1S/C27H29N2O3.ClH/c1-5-29(6-2)18-12-13-21-24(15-18)32-25-16-23(28)17(4)14-22(25)26(21)19-10-8-9-11-20(19)27(30)31-7-3;/h8-16H,5-7,28H2,1-4H3;1H/q+1;/p-1","pKaH1",5.61,,"C=10-4-10-5M","O",,"F11",,,"Rhodamine 3GO","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp8135","CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc(N)c(C)cc12.[Cl-]","InChI=1S/C27H29N2O3.ClH/c1-5-29(6-2)18-12-13-21-24(15-18)32-25-16-23(28)17(4)14-22(25)26(21)19-10-8-9-11-20(19)27(30)31-7-3;/h8-16H,5-7,28H2,1-4H3;1H/q+1;/p-1","pKaH1",5.52,,"C=10-4-10-5M","E",,"F11",,,"Rhodamine 3GO","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp8136","CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C.[Cl-]","InChI=1S/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1","pKaH1",5.58,,"C=10-4-10-5M","O",,"F11",,,"Rhodamine 6G","['chemaxon_name1', 'cirpy_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8136","CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C.[Cl-]","InChI=1S/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1","pKaH1",5.55,,"C=10-4-10-5M","E",,"F11",,,"Rhodamine 6G","['chemaxon_name1', 'cirpy_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8137","Nc1ccc2nc3ccc(N)cc3[s+]c2c1.[Cl-]","InChI=1S/C12H10N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6H,13-14H2;1H/q+1;/p-1","pKaH2",6.3,,"second protonation, triplet state, flash-spectroscopy",,,"F3",,,"Thionine","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp8138","Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21","InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3","pKa1",9.186,25,"against borax buffer of pK 9.234","O1","Approximate","B53",," Other measurements: H42","Thymol Blue","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"A",, +"perrin_supp8138","Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21","InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3","pKaH1",1.52,25,"against borax buffer of pK 9.234","O","Uncertain","S40",," Other measurements: H42","Thymol Blue","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp8138","Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21","InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3","pKaH1",1.78,,"against borax buffer of pK 9.234",,,"S1",," Other measurements: H42","Thymol Blue","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp8139","C/C=N/NC(N)=O","InChI=1S/C3H7N3O/c1-2-5-6-3(4)7/h2H,1H3,(H3,4,6,7)/b5-2+","pKaH1",1.1,25,"From variation of hydrolysis constant with pH","Analysis","Uncertain","C25",,,"Acetaldehyde semicarbazone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp8140","CC(C)=NNC(N)=O","InChI=1S/C4H9N3O/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)","pKaH1",1.33,25,"From variation of hydrolysis constant with pH",,"Uncertain","C25",,,"Acetone semicarbazone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8142","NC(=O)N/N=C/c1ccccc1","InChI=1S/C8H9N3O/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)/b10-6+","pKaH1",0.96,25,"From variation of hydrolysis constant with pH","Analysis","Uncertain","C25",,,"Benzaldehyde semicarbazone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8155","c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1","InChI=1S/C26H28N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-16H,17-22H2","pKaH1",7.19,20,"I=0.1",,"Uncertain","A35",,,"ethylenediamine, N,N,N',N'-tetrakis-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8155","c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1","InChI=1S/C26H28N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-16H,17-22H2","pKaH2",4.85,20,"I=0.1",,"Uncertain","A35",,,"ethylenediamine, N,N,N',N'-tetrakis-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8155","c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1","InChI=1S/C26H28N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-16H,17-22H2","pKaH3",3.32,20,"I=0.1",,"Uncertain","A35",,,"ethylenediamine, N,N,N',N'-tetrakis-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8155","c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1","InChI=1S/C26H28N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-16H,17-22H2","pKaH4",2.85,20,"I=0.1",,"Uncertain","A35",,,"ethylenediamine, N,N,N',N'-tetrakis-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8156","NC(=O)N/N=C/c1ccco1","InChI=1S/C6H7N3O2/c7-6(10)9-8-4-5-2-1-3-11-5/h1-4H,(H3,7,9,10)/b8-4+","pKaH1",1.44,25,"From variation of hydrolysis +constant with pH","Analysis","Uncertain","C25",,,"Furfural semicarbazone","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8158","CN=C(NC)NC(C)=O","InChI=1S/C5H11N3O/c1-4(9)8-5(6-2)7-3/h1-3H3,(H2,6,7,8,9)","pKaH1",7.5,25,"C=0.01M","E3bg","Approximate","M7",,,"guanidine, N-acetyl-N',N""-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8159","CN=C(N(C)C)N(C)C(C)=O","InChI=1S/C7H15N3O/c1-6(11)10(5)7(8-2)9(3)4/h1-5H3","pKaH1",9.1,25,"C=0.01M","E3bg","Approximate","M7",,,"guanidine, N-acetyl-N,N',N',N""-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8160","CC(=O)N=C(N(C)C)N(C)C","InChI=1S/C7H15N3O/c1-6(11)8-7(9(2)3)10(4)5/h1-5H3","pKaH1",7.5,25,"C=0.01M","E3bg","Approximate","M7",,,"guanidine, N-acetyl-N',N',N"",N""-tetramethyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp8161","CN=C(NC)N(C)C(C)=O","InChI=1S/C6H13N3O/c1-5(10)9(4)6(7-2)8-3/h1-4H3,(H,7,8)","pKaH1",8.93,25,"C=0.01M","E3bg","Approximate","M7",,,"guanidine, acetyl-N,N',N""-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8164","CC(=O)NC(=N)NC(C)=O","InChI=1S/C5H9N3O2/c1-3(9)7-5(6)8-4(2)10/h1-2H3,(H3,6,7,8,9,10)","pKaH1",4.93,23,"I=0.01","E3bg","Approximate","T9",,,"guanidine, N,N'-diacetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8165","CN(C)C(N)=N[N+](=O)[O-]","InChI=1S/C3H8N4O2/c1-6(2)3(4)5-7(8)9/h1-2H3,(H2,4,5)","pKaH1",-2.1,"not_stated","In aq. HNO3 solutions","NMR","Uncertain","P48",,,"guanidine, 1,1-dimethyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HNO3" +"perrin_supp8166","CONC(=N)N","InChI=1S/C2H7N3O/c1-6-5-2(3)4/h1H3,(H4,3,4,5)","pKaH1",7.46,23,"C=0.05m","E3bg","Uncertain","B62",,,"guanidine, N-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","23+2", +"perrin_supp8167","CNC(N)=N[N+](=O)[O-]","InChI=1S/C2H6N4O2/c1-4-2(3)5-6(7)8/h1H3,(H3,3,4,5)","pKaH1",-1.7,"not_stated","In aq. HNO3 solutions","NMR","Uncertain","P48",,,"guanidine, 1-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"HNO3" +"perrin_supp8169","CN(C)C(=N[N+](=O)[O-])N(C)C","InChI=1S/C5H12N4O2/c1-7(2)5(8(3)4)6-9(10)11/h1-4H3","pKaH1",-0.82,"not_stated","In aq. H2SO4 solutions, Ho"" scale","O6","Uncertain","P48",,,"guanidine, 1,1,3,3-tetramethyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8169","CN(C)C(=N[N+](=O)[O-])N(C)C","InChI=1S/C5H12N4O2/c1-7(2)5(8(3)4)6-9(10)11/h1-4H3","pKaH1",-0.75,"not_stated","In aq. HNO3 solution","NMR","Uncertain","P48",,,"guanidine, 1,1,3,3-tetramethyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",,"HNO3" +"perrin_supp8172","CC(=O)NNC(=O)[C@@H](N)Cc1ccc(O)cc1","InChI=1S/C11H15N3O3/c1-7(15)13-14-11(17)10(12)6-8-2-4-9(16)5-3-8/h2-5,10,16H,6,12H2,1H3,(H,13,15)(H,14,17)/t10-/m0/s1","pKaH1",6.93,25,,"E3bg","Uncertain","K43",,,"hydrazine, 1-acetyl-2-(L-tyrosyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","25(?)", +"perrin_supp8173","NNC(=O)c1ccccc1","InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)","pKaH1",2.97,24,"C=0.01M, ""mixed"" constant","E3bg","Uncertain","W5",,,"hydrazine, benzoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH","24+1", +"perrin_supp8174","NCC(=O)NCC(=O)NNC(=O)c1ccccc1","InChI=1S/C11H14N4O3/c12-6-9(16)13-7-10(17)14-15-11(18)8-4-2-1-3-5-8/h1-5H,6-7,12H2,(H,13,16)(H,14,17)(H,15,18)","pKaH1",7.73,24,"C=0.01M, ""mixed"" constants","E3bg","Uncertain","W5",,,"hydrazine, 1-benzoyl-2-glycylglycyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH","24+1", +"perrin_supp8174","NCC(=O)NCC(=O)NNC(=O)c1ccccc1","InChI=1S/C11H14N4O3/c12-6-9(16)13-7-10(17)14-15-11(18)8-4-2-1-3-5-8/h1-5H,6-7,12H2,(H,13,16)(H,14,17)(H,15,18)","pKa1",9.3,24,"C=0.01M, ""mixed"" constants","E3bg","Uncertain","W5",,,"hydrazine, 1-benzoyl-2-glycylglycyl-","['manual_no_smiles']",1,,"perrin_supp",,"A","24+1", +"perrin_supp8176","NC(Cc1ccccc1)C(=O)NNC(=O)c1ccccc1","InChI=1S/C16H17N3O2/c17-14(11-12-7-3-1-4-8-12)16(21)19-18-15(20)13-9-5-2-6-10-13/h1-10,14H,11,17H2,(H,18,20)(H,19,21)","pKaH1",6.76,24,"C=0.01M, ""mixed"" constants","E3bg","Uncertain","W5",,,"hydrazine, 1-(N-benzoyl)-2-(DL-phenylalanyl)-","['manual_no_smiles']",1,,"perrin_supp",,"AH","24+1", +"perrin_supp8176","NC(Cc1ccccc1)C(=O)NNC(=O)c1ccccc1","InChI=1S/C16H17N3O2/c17-14(11-12-7-3-1-4-8-12)16(21)19-18-15(20)13-9-5-2-6-10-13/h1-10,14H,11,17H2,(H,18,20)(H,19,21)","pKa1",9.6,24,"C=0.01M, ""mixed"" constants","E3bg","Uncertain","W5",,,"hydrazine, 1-(N-benzoyl)-2-(DL-phenylalanyl)-","['manual_no_smiles']",1,,"perrin_supp",,"A","24+1", +"perrin_supp8177","NNCc1ccccc1","InChI=1S/C7H10N2/c8-9-6-7-4-2-1-3-5-7/h1-5,9H,6,8H2","pKaH1",6.83,25,"C=0.0025M, as hydrochloride","E3bg","Approximate","P43",,,"hydrazine, benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8179","Cc1ccc(NN)cc1Br","InChI=1S/C7H9BrN2/c1-5-2-3-6(10-9)4-7(5)8/h2-4,10H,9H2,1H3","pKaH1",5.14,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, (3-bromo-4-methyl)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp8180","Cc1cc(NN)ccc1Br","InChI=1S/C7H9BrN2/c1-5-4-6(10-9)2-3-7(5)8/h2-4,10H,9H2,1H3","pKaH1",5.2,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, (4-bromo-3-methyl)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp8181","Cc1ccc(N(C)N)c(Br)c1","InChI=1S/C8H11BrN2/c1-6-3-4-8(11(2)10)7(9)5-6/h3-5H,10H2,1-2H3","pKaH1",4.95,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-(2-bromo-4-methyl)phenyl-1-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp8182","Cc1ccc(N(C)N)cc1Br","InChI=1S/C8H11BrN2/c1-6-3-4-7(11(2)10)5-8(6)9/h3-5H,10H2,1-2H3","pKaH1",4.62,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-(3-bromo-4-methyl)phenyl-1-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp8183","NN(Br)c1ccccc1","InChI=1S/C6H7BrN2/c7-9(8)6-4-2-1-3-5-6/h1-5H,8H2","pKaH1",4.54,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (2-bromo)phenyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp8184","NNc1cccc(Br)c1","InChI=1S/C6H7BrN2/c7-5-2-1-3-6(4-5)9-8/h1-4,9H,8H2","pKaH1",4.84,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (3-bromo)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8185","NNc1ccc(Br)cc1","InChI=1S/C6H7BrN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2","pKaH1",5.05,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (4-bromo)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8185","NNc1ccc(Br)cc1","InChI=1S/C6H7BrN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2","pKaH1",-5.6,20,"In aq. H2SO4 solutions","O6","Uncertain","B70",,,"hydrazine, (4-bromo)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8186","CN(N)c1ccccc1Br","InChI=1S/C7H9BrN2/c1-10(9)7-5-3-2-4-6(7)8/h2-5H,9H2,1H3","pKaH1",4.68,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-(o-bromophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8187","CN(N)c1cccc(Br)c1","InChI=1S/C7H9BrN2/c1-10(9)7-4-2-3-6(8)5-7/h2-5H,9H2,1H3","pKaH1",4.3,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-(m-bromophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8188","CN(N)c1ccc(Br)cc1","InChI=1S/C7H9BrN2/c1-10(9)7-4-2-6(8)3-5-7/h2-5H,9H2,1H3","pKaH1",4.62,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-(p-bromophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8189","NNC(=O)CNC(=O)OCc1ccccc1","InChI=1S/C10H13N3O3/c11-13-9(14)6-12-10(15)16-7-8-4-2-1-3-5-8/h1-5H,6-7,11H2,(H,12,15)(H,13,14)","pKaH1",2.75,24,"C=0.01M, ""mixed"" constant","E3bg","Uncertain","W5",,,"hydrazine, 1-(carbobenzoxyglycyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+1", +"perrin_supp8190","NNC(=O)CNC(=O)CNC(=O)OCc1ccccc1","InChI=1S/C12H16N4O4/c13-16-11(18)7-14-10(17)6-15-12(19)20-8-9-4-2-1-3-5-9/h1-5H,6-8,13H2,(H,14,17)(H,15,19)(H,16,18)","pKaH1",2.7,24,"C=0.01M, ""mixed"" constant","E3bg","Uncertain","W5",,,"hydrazine, 1-(carbobenzoxyglycylglycyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH","24+1", +"perrin_supp8191","NC(Cc1ccccc1)C(=O)NNC(=O)CNC(=O)CNC(=O)OCc1ccccc1","InChI=1S/C21H25N5O5/c22-17(11-15-7-3-1-4-8-15)20(29)26-25-19(28)13-23-18(27)12-24-21(30)31-14-16-9-5-2-6-10-16/h1-10,17H,11-14,22H2,(H,23,27)(H,24,30)(H,25,28)(H,26,29)","pKaH1",6.65,24,"C=0.01M, ""mixed"" constants","E3bg","Uncertain","W5",,,"hydrazine, 1-carbobenzoxyglycylglycyl-2-(DL-phenylalanyl)-","['manual_no_smiles']",1,,"perrin_supp",,"AH","24+1", +"perrin_supp8191","NC(Cc1ccccc1)C(=O)NNC(=O)CNC(=O)CNC(=O)OCc1ccccc1","InChI=1S/C21H25N5O5/c22-17(11-15-7-3-1-4-8-15)20(29)26-25-19(28)13-23-18(27)12-24-21(30)31-14-16-9-5-2-6-10-16/h1-10,17H,11-14,22H2,(H,23,27)(H,24,30)(H,25,28)(H,26,29)","pKa1",9.54,24,"C=0.01M, ""mixed"" constants","E3bg","Uncertain","W5",,,"hydrazine, 1-carbobenzoxyglycylglycyl-2-(DL-phenylalanyl)-","['manual_no_smiles']",1,,"perrin_supp",,"A","24+1", +"perrin_supp8192","N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)OCc1ccccc1","InChI=1S/C19H22N4O4/c20-16(11-14-7-3-1-4-8-14)18(25)23-22-17(24)12-21-19(26)27-13-15-9-5-2-6-10-15/h1-10,16H,11-13,20H2,(H,21,26)(H,22,24)(H,23,25)/t16-/m0/s1","pKaH1",6.67,24,"C=0.01M, ""mixed"" constants","E3bg","Uncertain","W5",,,"hydrazine, 1-carbobenzoxyglycyl-2-(L-phenylalanyl)-","['manual_no_smiles']",1,,"perrin_supp",,"AH","24+1", +"perrin_supp8192","N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)OCc1ccccc1","InChI=1S/C19H22N4O4/c20-16(11-14-7-3-1-4-8-14)18(25)23-22-17(24)12-21-19(26)27-13-15-9-5-2-6-10-15/h1-10,16H,11-13,20H2,(H,21,26)(H,22,24)(H,23,25)/t16-/m0/s1","pKa1",9.7,24,"C=0.01M, ""mixed"" constants","E3bg","Uncertain","W5",,,"hydrazine, 1-carbobenzoxyglycyl-2-(L-phenylalanyl)-","['manual_no_smiles']",1,,"perrin_supp",,"A","24+1", +"perrin_supp8193","CC(C)[C@@H](N)C(=O)NNC(=O)CNC(=O)OCc1ccccc1","InChI=1S/C15H22N4O4/c1-10(2)13(16)14(21)19-18-12(20)8-17-15(22)23-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9,16H2,1-2H3,(H,17,22)(H,18,20)(H,19,21)/t13-/m1/s1","pKaH1",7.08,24,"C=0.01M, ""mixed"" constants","E3bg","Uncertain","W5",,,"hydrazine, 1-carbobenzoxyglycyl-2-(D-valyl)-","['manual_no_smiles']",1,,"perrin_supp",,"AH","24+1", +"perrin_supp8193","CC(C)[C@@H](N)C(=O)NNC(=O)CNC(=O)OCc1ccccc1","InChI=1S/C15H22N4O4/c1-10(2)13(16)14(21)19-18-12(20)8-17-15(22)23-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9,16H2,1-2H3,(H,17,22)(H,18,20)(H,19,21)/t13-/m1/s1","pKa1",9.8,24,"C=0.01M, ""mixed"" constants","E3bg","Uncertain","W5",,,"hydrazine, 1-carbobenzoxyglycyl-2-(D-valyl)-","['manual_no_smiles']",1,,"perrin_supp",,"A","24+1", +"perrin_supp8195","NNc1ccccc1C(=O)O","InChI=1S/C7H8N2O2/c8-9-6-4-2-1-3-5(6)7(10)11/h1-4,9H,8H2,(H,10,11)","pKaH1",3.45,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (2-carboxy)phenyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp8196","NNc1cccc(C(=O)O)c1","InChI=1S/C7H8N2O2/c8-9-6-3-1-2-5(4-6)7(10)11/h1-4,9H,8H2,(H,10,11)","pKaH1",3.54,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (3-carboxy)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8197","NNc1ccc(C(=O)O)cc1","InChI=1S/C7H8N2O2/c8-9-6-3-1-5(2-4-6)7(10)11/h1-4,9H,8H2,(H,10,11)","pKaH1",4.13,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (4-carboxy)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8198","CN(N)c1ccccc1C(=O)O","InChI=1S/C8H10N2O2/c1-10(9)7-5-3-2-4-6(7)8(11)12/h2-5H,9H2,1H3,(H,11,12)","pKaH1",2.63,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-(o-carboxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8199","CN(N)c1cccc(C(=O)O)c1","InChI=1S/C8H10N2O2/c1-10(9)7-4-2-3-6(5-7)8(11)12/h2-5H,9H2,1H3,(H,11,12)","pKaH1",2.9,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-(m-carboxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8200","CN(N)c1ccc(C(=O)O)cc1","InChI=1S/C8H10N2O2/c1-10(9)7-4-2-6(3-5-7)8(11)12/h2-5H,9H2,1H3,(H,11,12)","pKaH1",3.41,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-(p-carboxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8201","NN(Cl)c1ccccc1","InChI=1S/C6H7ClN2/c7-9(8)6-4-2-1-3-5-6/h1-5H,8H2","pKaH1",4.65,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (2-chloro)phenyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp8202","NNc1cccc(Cl)c1","InChI=1S/C6H7ClN2/c7-5-2-1-3-6(4-5)9-8/h1-4,9H,8H2","pKaH1",4.78,25,"In aq. H2SO4 solutions","O2","Approximate","F7",,,"hydrazine, (3-chloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8202","NNc1cccc(Cl)c1","InChI=1S/C6H7ClN2/c7-5-2-1-3-6(4-5)9-8/h1-4,9H,8H2","pKaH1",4.92,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (3-chloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8202","NNc1cccc(Cl)c1","InChI=1S/C6H7ClN2/c7-5-2-1-3-6(4-5)9-8/h1-4,9H,8H2","pKaH2",-8.9,20,"In aq. H2SO4 solutions","O6","Uncertain","B70",,,"hydrazine, (3-chloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8203","NNc1ccc(Cl)cc1","InChI=1S/C6H7ClN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2","pKaH1",4.96,25,"In aq. H2SO4 solutions","O2","Approximate","F7",,,"hydrazine, (4-chloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8203","NNc1ccc(Cl)cc1","InChI=1S/C6H7ClN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2","pKaH1",5.1,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (4-chloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8203","NNc1ccc(Cl)cc1","InChI=1S/C6H7ClN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2","pKaH2",-6.1,20,"In aq. H2SO4 solutions","O6","Uncertain","B70",,,"hydrazine, (4-chloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8204","CN(N)c1ccccc1Cl","InChI=1S/C7H9ClN2/c1-10(9)7-5-3-2-4-6(7)8/h2-5H,9H2,1H3","pKaH1",4.78,25,"C=0.001M1","E3dg","Approximate","S56",,,"hydrazine, 1-(o-chlorophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8205","CN(N)c1cccc(Cl)c1","InChI=1S/C7H9ClN2/c1-10(9)7-4-2-3-6(8)5-7/h2-5H,9H2,1H3","pKaH1",4.43,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-(m-chlorophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8206","CN(N)c1ccc(Cl)cc1","InChI=1S/C7H9ClN2/c1-10(9)7-4-2-6(8)3-5-7/h2-5H,9H2,1H3","pKaH1",4.64,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-(p-chlorophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8207","N#CCCNN","InChI=1S/C3H7N3/c4-2-1-3-6-5/h6H,1,3,5H2","pKaH1",5.91,25,"I=0.0025M, as hydrochloride","E3bg","Approximate","P43",,,"hydrazine, (2-cyano)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8208","N#Cc1cccc(NN)c1","InChI=1S/C7H7N3/c8-5-6-2-1-3-7(4-6)10-9/h1-4,10H,9H2","pKaH1",4.47,25,"pKb, extrapolated from dioxan-water values","O5","Approximate","F7",,,"hydrazine, (3-cyano)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"from dioxan-water" +"perrin_supp8208","N#Cc1cccc(NN)c1","InChI=1S/C7H7N3/c8-5-6-2-1-3-7(4-6)10-9/h1-4,10H,9H2","pKb",9.5,"not_stated","pKb, extrapolated from dioxan-water values","not stated","Uncertain","W13a",,,"hydrazine, (3-cyano)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"B",,"from dioxan-water" +"perrin_supp8209","N#Cc1ccc(NN)cc1","InChI=1S/C7H7N3/c8-5-6-1-3-7(10-9)4-2-6/h1-4,10H,9H2","pKaH1",4.25,25,"pKb, extrapolated from dioxan-water values","O5","Approximate","F7",,,"hydrazine, (4-cyano)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"from dioxan-water" +"perrin_supp8209","N#Cc1ccc(NN)cc1","InChI=1S/C7H7N3/c8-5-6-1-3-7(10-9)4-2-6/h1-4,10H,9H2","pKb",10.02,"not_stated","pKb, extrapolated from dioxan-water values","not stated","Uncertain","W13a",,,"hydrazine, (4-cyano)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"B",,"from dioxan-water" +"perrin_supp8210","CN(N)c1ccc(Br)cc1Br","InChI=1S/C7H8Br2N2/c1-11(10)7-3-2-5(8)4-6(7)9/h2-4H,10H2,1H3","pKaH1",4.65,25,"C=0.001M1 1","E3dg","Approximate","S56",,,"hydrazine, 1-(2,4-dibromo)phenyl-1-methyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp8211","NNc1ccc(Cl)cc1Cl","InChI=1S/C6H6Cl2N2/c7-4-1-2-6(10-9)5(8)3-4/h1-3,10H,9H2","pKaH1",4.3,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, (2,4-dichloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8212","NNc1cc(Cl)ccc1Cl","InChI=1S/C6H6Cl2N2/c7-4-1-2-5(8)6(3-4)10-9/h1-3,10H,9H2","pKaH1",4.44,25,"I=0.001M","E3dg","Approximate","S56",,,"hydrazine, (2,5-dichloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8213","NNc1ccc(Cl)c(Cl)c1","InChI=1S/C6H6Cl2N2/c7-5-2-1-4(10-9)3-6(5)8/h1-3,10H,9H2","pKaH1",4.8,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, (3,4-dichloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8215","Cc1ccc(NN)c(C)c1","InChI=1S/C8H12N2/c1-6-3-4-8(10-9)7(2)5-6/h3-5,10H,9H2,1-2H3","pKaH1",5.72,25,"C=0.001M200","E3dg","Approximate","S56",,,"hydrazine, (2,4-dimethyl)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8216","CCOC(=O)CNN","InChI=1S/C4H10N2O2/c1-2-8-4(7)3-6-5/h6H,2-3,5H2,1H3","pKaH1",5.97,25,"C=0.0025M, as hydrochloride","E3bg","Approximate","P43",,,"hydrazine, ethoxycarbonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8217","CCOC(=O)N(N)c1ccccc1","InChI=1S/C9H12N2O2/c1-2-13-9(12)11(10)8-6-4-3-5-7-8/h3-7H,2,10H2,1H3","pKaH1",4.66,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (2-ethoxycarbonyl)phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8218","CCOC(=O)c1cccc(NN)c1","InChI=1S/C9H12N2O2/c1-2-13-9(12)7-4-3-5-8(6-7)11-10/h3-6,11H,2,10H2,1H3","pKaH1",4.81,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (3-ethoxycarbonyl)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp8219","CCOC(=O)c1ccc(NN)cc1","InChI=1S/C9H12N2O2/c1-2-13-9(12)7-3-5-8(11-10)6-4-7/h3-6,11H,2,10H2,1H3","pKaH1",4.65,25,"Extrapolation from dioxan/water mixtures","E3dg","Approximate","S55",,,"hydrazine, (4-ethoxycarbonyl)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",,"from dioxan/water" +"perrin_supp8220","CCOC(=O)c1ccccc1N(C)N","InChI=1S/C10H14N2O2/c1-3-14-10(13)8-6-4-5-7-9(8)12(2)11/h4-7H,3,11H2,1-2H3","pKaH1",4.91,25,"C=0.001M","E3dg","Uncertain","S56",,,"hydrazine, 1-(o-ethoxycarbonylphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8221","CCOC(=O)c1cccc(N(C)N)c1","InChI=1S/C10H14N2O2/c1-3-14-10(13)8-5-4-6-9(7-8)12(2)11/h4-7H,3,11H2,1-2H3","pKaH1",4.45,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-(m-ethoxycarbonylphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8222","CCOC(=O)c1ccc(N(C)N)cc1","InChI=1S/C10H14N2O2/c1-3-14-10(13)8-4-6-9(7-5-8)12(2)11/h4-7H,3,11H2,1-2H3","pKaH1",4.15,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-(p-ethoxycarbonylphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8223","CCON(N)c1ccccc1","InChI=1S/C8H12N2O/c1-2-11-10(9)8-6-4-3-5-7-8/h3-7H,2,9H2,1H3","pKaH1",5.36,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (2-ethoxy)phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8224","CCOc1cccc(NN)c1","InChI=1S/C8H12N2O/c1-2-11-8-5-3-4-7(6-8)10-9/h3-6,10H,2,9H2,1H3","pKaH1",5.14,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (3-ethoxy)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8225","CCOc1ccc(NN)cc1","InChI=1S/C8H12N2O/c1-2-11-8-5-3-7(10-9)4-6-8/h3-6,10H,2,9H2,1H3","pKaH1",5.59,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (4-ethoxy)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8229","CCN(N)c1ccccc1","InChI=1S/C8H12N2/c1-2-10(9)8-6-4-3-5-7-8/h3-7H,2,9H2,1H3","pKaH1",5.16,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-ethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8230","NNCCO","InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2","pKaH1",7.12,25,"I=0.0025M, as hydrochloride","E3bg","Approximate","P43",,,"hydrazine, (2-hydroxy)ethyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp8231","NNc1cccc(I)c1","InChI=1S/C6H7IN2/c7-5-2-1-3-6(4-5)9-8/h1-4,9H,8H2","pKb",9.23,"not_stated","pKb, extrapolated from dioxan-water values","not stated","Uncertain","W13a",,,"hydrazine, 3-iodophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",,"from dioxan-water" +"perrin_supp8232","NNc1ccc(I)cc1","InChI=1S/C6H7IN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2","pKb",9.1,"not_stated","pKb, extrapolated from dioxan-water values","not stated","Uncertain","W13a",,,"hydrazine, 4-iodophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",,"from dioxan-water" +"perrin_supp8233","COc1ccccc1NN","InChI=1S/C7H10N2O/c1-10-7-5-3-2-4-6(7)9-8/h2-5,9H,8H2,1H3","pKaH1",5.53,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (2-methoxy)phenyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp8234","COc1cccc(NN)c1","InChI=1S/C7H10N2O/c1-10-7-4-2-3-6(5-7)9-8/h2-5,9H,8H2,1H3","pKaH1",5.3,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (3-methoxy)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8235","COc1ccc(NN)cc1","InChI=1S/C7H10N2O/c1-10-7-4-2-6(9-8)3-5-7/h2-5,9H,8H2,1H3","pKaH1",5.71,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (4-methoxy)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8236","COc1ccccc1N(C)N","InChI=1S/C8H12N2O/c1-10(9)7-5-3-4-6-8(7)11-2/h3-6H,9H2,1-2H3","pKaH1",5.42,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-(o-methoxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8237","COc1cccc(N(C)N)c1","InChI=1S/C8H12N2O/c1-10(9)7-4-3-5-8(6-7)11-2/h3-6H,9H2,1-2H3","pKaH1",4.9,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-(m-methoxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8238","COc1ccc(N(C)N)cc1","InChI=1S/C8H12N2O/c1-10(9)7-3-5-8(11-2)6-4-7/h3-6H,9H2,1-2H3","pKaH1",5.6,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-(p-methoxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8239","CNN(N)c1ccccc1","InChI=1S/C7H11N3/c1-9-10(8)7-5-3-2-4-6-7/h2-6,9H,8H2,1H3","pKaH2",-4.8,20,"In aq. H2SO4 solutions","O6","Uncertain","B70",,,"hydrazine, α-methylaminophenyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8240","Cc1ccc(N(C)N)c(C)c1","InChI=1S/C9H14N2/c1-7-4-5-9(11(3)10)8(2)6-7/h4-6H,10H2,1-3H3","pKaH1",6.03,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-methyl-1-(2,4-dimethyl)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp8241","CN(N)c1ccccc1[N+](=O)[O-]","InChI=1S/C7H9N3O2/c1-9(8)6-4-2-3-5-7(6)10(11)12/h2-5H,8H2,1H3","pKaH1",4.32,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-methyl-1-(2-nitro)phenyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp8242","CN(N)c1ccccc1","InChI=1S/C7H10N2/c1-9(8)7-5-3-2-4-6-7/h2-6H,8H2,1H3","pKaH1",4.98,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8243","Cc1ccccc1NN","InChI=1S/C7H10N2/c1-6-4-2-3-5-7(6)9-8/h2-5,9H,8H2,1H3","pKaH1",5.32,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (2-methyl)phenyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp8244","Cc1cccc(NN)c1","InChI=1S/C7H10N2/c1-6-3-2-4-7(5-6)9-8/h2-5,9H,8H2,1H3","pKaH1",5.26,25,"C=0.001M","O2","Approximate","F7",,,"hydrazine, (3-methyl)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8244","Cc1cccc(NN)c1","InChI=1S/C7H10N2/c1-6-3-2-4-7(5-6)9-8/h2-5,9H,8H2,1H3","pKaH1",5.43,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (3-methyl)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8245","Cc1ccc(NN)cc1","InChI=1S/C7H10N2/c1-6-2-4-7(9-8)5-3-6/h2-5,9H,8H2,1H3","pKaH1",5.32,25,"C=0.001M","O2","Approximate","F7",,,"hydrazine, (4-methyl)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8245","Cc1ccc(NN)cc1","InChI=1S/C7H10N2/c1-6-2-4-7(9-8)5-3-6/h2-5,9H,8H2,1H3","pKaH1",5.49,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (4-methyl)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8246","CN(N)c1ccc([SH](=O)=O)cc1","InChI=1S/C7H10N2O2S/c1-9(8)6-2-4-7(5-3-6)12(10)11/h2-5,12H,8H2,1H3","pKaH1",2.03,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-methyl-1-(4-sulphonylphenyl)-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp8247","Cc1ccccc1N(C)N","InChI=1S/C8H12N2/c1-7-5-3-4-6-8(7)10(2)9/h3-6H,9H2,1-2H3","pKaH1",5.29,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-methyl-1-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8248","Cc1cccc(N(C)N)c1","InChI=1S/C8H12N2/c1-7-4-3-5-8(6-7)10(2)9/h3-6H,9H2,1-2H3","pKaH1",5.09,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-methyl-1-(m-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8249","Cc1ccc(N(C)N)cc1","InChI=1S/C8H12N2/c1-7-3-5-8(6-4-7)10(2)9/h3-6H,9H2,1-2H3","pKaH1",5.3,25,"C=0.001M","E3dg","Approximate","S56",,,"hydrazine, 1-methyl-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8250","NNc1cccc2ccccc12","InChI=1S/C10H10N2/c11-12-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,12H,11H2","pKaH1",5.06,25,,"O5","Approximate","F7",,,"hydrazine, naphthyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8251","NNc1ccccc1[N+](=O)[O-]","InChI=1S/C6H7N3O2/c7-8-5-3-1-2-4-6(5)9(10)11/h1-4,8H,7H2","pKaH1",3.5,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (2-nitro)phenyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp8251","NNc1ccccc1[N+](=O)[O-]","InChI=1S/C6H7N3O2/c7-8-5-3-1-2-4-6(5)9(10)11/h1-4,8H,7H2","pKaH2",-7.7,20,"In aq. H2SO4 solutions","O6","Uncertain","B70",,,"hydrazine, (2-nitro)phenyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8252","NNc1cccc([N+](=O)[O-])c1","InChI=1S/C6H7N3O2/c7-8-5-2-1-3-6(4-5)9(10)11/h1-4,8H,7H2","pKaH1",4.39,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (3-nitro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8252","NNc1cccc([N+](=O)[O-])c1","InChI=1S/C6H7N3O2/c7-8-5-2-1-3-6(4-5)9(10)11/h1-4,8H,7H2","pKaH1",4.36,25,"C=0.001M","O5","Approximate","F7",,,"hydrazine, (3-nitro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8253","NNc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2","pKaH1",3.7,25,"In aq. H2SO4 solutions","O5","Approximate","F7",,,"hydrazine, (4-nitro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8253","NNc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2","pKaH1",3.94,25,"extrapolation from dioxan-water mixtures","E3dg","Uncertain","S55",,,"hydrazine, (4-nitro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8253","NNc1ccc([N+](=O)[O-])cc1","InChI=1S/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2","pKaH2",-9.2,20,"In aq. H2SO4 solutions","O6","Uncertain","B70",,,"hydrazine, (4-nitro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8254","NNCC(F)(F)C(F)(F)C(F)(F)C(F)F","InChI=1S/C5H6F8N2/c6-2(7)4(10,11)5(12,13)3(8,9)1-15-14/h2,15H,1,14H2","pKaH1",5.34,25,"C=0.0025M, as hydrochloride","E3bg","Approximate","P43",,,"hydrazine, (2,2,3,3,4,4,5,5-octafluoro)pentyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8255","NNc1ccc(Oc2ccccc2)cc1","InChI=1S/C12H12N2O/c13-14-10-6-8-12(9-7-10)15-11-4-2-1-3-5-11/h1-9,14H,13H2","pKb",8.64,"not_stated","pKb, extrapolated from dioxan-water values","not stated","Uncertain","W13a",,,"hydrazine, 4-phenoxyphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"B",,"from dioxan-water" +"perrin_supp8256","NNc1ccccc1","InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2","pKaH1",5.2,25,"In aq. H2SO4 solutions","O2, O5","Approximate","F7",," Other measurements: A28, V4","hydrazine, phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8256","NNc1ccccc1","InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2","pKaH1",5.27,25,"C=0.001M","E3dg","Approximate","S55",," Other measurements: A28, V4","hydrazine, phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8256","NNc1ccccc1","InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2","pKaH2",-5.2,20,"In aq. H2SO4 solutions","O6","Uncertain","B70",," Other measurements: A28, V4","hydrazine, phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",,"H2SO4" +"perrin_supp8257","NNCCOc1ccccc1","InChI=1S/C8H12N2O/c9-10-6-7-11-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2","pKaH1",6.8,25,"C=0.0025M, as hydrochloride","E3bg","Approximate","P43",,,"hydrazine, (2-phenyloxy)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8258","C#CCNN","InChI=1S/C3H6N2/c1-2-3-5-4/h1,5H,3-4H2","pKaH1",5.46,25,"C=0.0025M, as hydrochloride","E3bg","Approximate","P43",,,"hydrazine, prop-2-ynyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8259","NNc1ccccc1S(=O)(=O)O","InChI=1S/C6H8N2O3S/c7-8-5-3-1-2-4-6(5)12(9,10)11/h1-4,8H,7H2,(H,9,10,11)","pKa1",2.33,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (2-sulpho)phenyl-","['manual_inconsistent']",1,,"perrin_supp",,"AH",, +"perrin_supp8260","NNc1cccc(S(=O)(=O)O)c1","InChI=1S/C6H8N2O3S/c7-8-5-2-1-3-6(4-5)12(9,10)11/h1-4,8H,7H2,(H,9,10,11)","pKa1",2.43,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (3-sulpho)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8261","NNc1ccc(S(=O)(=O)O)cc1","InChI=1S/C6H8N2O3S/c7-8-5-1-3-6(4-2-5)12(9,10)11/h1-4,8H,7H2,(H,9,10,11)","pKa1",2.61,25,"C=0.001M","E3dg","Approximate","S55",,,"hydrazine, (4-sulpho)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8262","CC(NN)C(F)(F)C(F)F","InChI=1S/C4H8F4N2/c1-2(10-9)4(7,8)3(5)6/h2-3,10H,9H2,1H3","pKaH1",5.59,25,"C=0.0025M, as hydrochloride","E3bg","Approximate","P43",,,"hydrazine, (2,2,3,3-tetrafluoro-1-methyl)propyl-","['manual_no_smiles']",1,,"perrin_supp",,"AH",, +"perrin_supp8263","NNCC(F)(F)F","InChI=1S/C2H5F3N2/c3-2(4,5)1-7-6/h7H,1,6H2","pKaH1",5.38,25,"C=0.0025M, as hydrochloride","E3bg","Approximate","P43",,,"hydrazine, (2,2,2-trifluoro)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8265","CC[As](=O)(CC)c1ccccc1","InChI=1S/C10H15AsO/c1-3-11(12,4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3","pKaH1",2.95,20,"C=0.01M","E3bg","Approximate","C11a",,,"Phenyldiethylarsine oxide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp8266","CC[As](=O)(CC)c1ccc(Br)cc1","InChI=1S/C10H14AsBrO/c1-3-11(13,4-2)9-5-7-10(12)8-6-9/h5-8H,3-4H2,1-2H3","pKaH1",2.81,20,"C=0.01M","E3bg","Approximate","C11a",,,"phenyldiethylarsine oxide, p-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8267","CC[As](=O)(CC)c1ccc(Cl)cc1","InChI=1S/C10H14AsClO/c1-3-11(13,4-2)9-5-7-10(12)8-6-9/h5-8H,3-4H2,1-2H3","pKaH1",2.79,20,"C=0.01M","E3bg","Approximate","C11a",,,"phenyldiethylarsine oxide, p-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8268","CC[As](=O)(CC)c1ccc(N(C)C)cc1","InChI=1S/C12H20AsNO/c1-5-13(15,6-2)11-7-9-12(10-8-11)14(3)4/h7-10H,5-6H2,1-4H3","pKaH1",3.61,20,"C=0.01M","E3bg","Approximate","C11a",,,"phenyldiethylarsine oxide, p-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8269","CC[As](=O)(CC)c1ccccc1OC","InChI=1S/C11H17AsO2/c1-4-12(13,5-2)10-8-6-7-9-11(10)14-3/h6-9H,4-5H2,1-3H3","pKaH1",3.39,20,"C=0.01M","E3bg","Uncertain","C11a",,,"phenyldiethylarsine oxide, o-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8270","CC[As](=O)(CC)c1ccc(OC)cc1","InChI=1S/C11H17AsO2/c1-4-12(13,5-2)10-6-8-11(14-3)9-7-10/h6-9H,4-5H2,1-3H3","pKaH1",3.04,20,"C=0.01M","E3bg","Uncertain","C11a",,,"phenyldiethylarsine oxide, p-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8271","CC[As](=O)(CC)c1ccc(C)cc1","InChI=1S/C11H17AsO/c1-4-12(13,5-2)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3","pKaH1",3.15,20,"C=0.01M","E3bg","Uncertain","C11a",,,"phenyldiethylarsine oxide, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8272","CC[As](=O)(CC)c1ccccc1[N+](=O)[O-]","InChI=1S/C10H14AsNO3/c1-3-11(13,4-2)9-7-5-6-8-10(9)12(14)15/h5-8H,3-4H2,1-2H3","pKaH1",2.15,20,"C=0.01M","E3bg","Uncertain","C11a",,,"phenyldiethylarsine oxide, o-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8273","CC[As](=O)(CC)c1cccc([N+](=O)[O-])c1","InChI=1S/C10H14AsNO3/c1-3-11(13,4-2)9-6-5-7-10(8-9)12(14)15/h5-8H,3-4H2,1-2H3","pKaH1",1.91,20,"C=0.01M","E3bg","Uncertain","C11a",,,"phenyldiethylarsine oxide, m-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8274","CC[As](=O)(CC)c1ccc([N+](=O)[O-])cc1","InChI=1S/C10H14AsNO3/c1-3-11(13,4-2)9-5-7-10(8-6-9)12(14)15/h5-8H,3-4H2,1-2H3","pKaH1",2.32,20,"C=0.01M","E3bg","Approximate","C11a",,,"phenyldiethylarsine oxide, p-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8275","CCC[As](=O)(CCC)c1ccccc1","InChI=1S/C12H19AsO/c1-3-10-13(14,11-4-2)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3","pKaH1",3,20,"C=0.01M","E3bg","Approximate","C11a",,,"Phenyldi-n-propylarsine oxide","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8276","CCC[As](=O)(CCC)c1ccc(C)cc1","InChI=1S/C13H21AsO/c1-4-10-14(15,11-5-2)13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3","pKaH1",3.06,20,"C=0.01M","E3bg","Approximate","C11a",,,"phenyldi-n-propylarsine oxide, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin_supp",,"AH",, +"perrin_supp8279","C/C(=N\NC(N)=O)C(=O)O","InChI=1S/C4H7N3O3/c1-2(3(8)9)6-7-4(5)10/h1H3,(H,8,9)(H3,5,7,10)/b6-2+","pKaH1",0.59,25,"From variation of hydrolysis constant with pH","Analysis","Uncertain","C25",,,"Pyruvic acid semicarbazone","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",, +"perrin_supp8280","NNC(N)=O","InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)","pKaH1",3.65,"not_stated","I=0.5, titration of hydrochloride","E3ag","Uncertain","C32",,,"Semicarbazide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8280","NNC(N)=O","InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)","pKaH1",4.26,0,"C=0.1M, corrected from I=0.08 pH at half-neutralisation taken","E3bg","Uncertain","B32",,,"Semicarbazide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8280","NNC(N)=O","InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)","pKaH1",3.52,24,"C=0.1M, corrected from I=0.08 pH at half-neutralisation taken","E3bg","Uncertain","B32",,,"Semicarbazide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8280","NNC(N)=O","InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)","pKaH1",2.9,40.2,"Hydrolysis of methyl acetate","CAT.","Uncertain","W22",,,"Semicarbazide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8290","O=[As](c1ccccc1)(c1ccccc1)c1ccccc1","InChI=1S/C18H15AsO/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H","pKaH1",2.1,20,"C=0.01M","E3bg","Uncertain","C11a",,,"Triphenylarsine oxide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8293","Nc1ccccc(=O)c1","InChI=1S/C7H7NO/c8-6-3-1-2-4-7(9)5-6/h1-5H,8H2","pKaH1",3.46,20,"No details",,"Uncertain","S23",,,"tropone, 3-amino-","['chemaxon_name1', 'manual_only_one']",2,,"perrin_supp",,"AH",, +"perrin_supp8294","NC(N)=O","InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)","pKaH1",0.18,"not_stated",,"O2","Uncertain","P8",,,"Urea","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,"perrin_supp",,"AH",, +"perrin_supp8296","NC(=O)Nc1ccccc1","InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)","pKaH1",-1.45,25,"HA scale, aq. H2SO4 solutions","O6","Uncertain","E3",,,"urea, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,"perrin_supp",,"AH",,"H2SO4" +"serjeant2001","C=O","InChI=1S/CH2O/c1-2/h1H2","pKa1",13.27,25,"(pK of hydrate)","C3","Approximate","B54",,,"Methanal","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Formaldehyde","serjeant",,"A",, +"serjeant2002","O=CO","InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)","pKa1",3.737,25,"m=0.0003-0.05","C2, R1b","Reliable","B53",,,"Methanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Formic acid","serjeant",,"A",, +"serjeant2002","O=CO","InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)","pKa1",3.739,25,"m=0.0003-0.05","E1e","Reliable","P87",,,"Methanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Formic acid","serjeant",,"A",, +"serjeant2002","O=CO","InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)","pKa1",3.71,25,"m=0.0003-0.05","O2","Approximate","B50",,,"Methanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Formic acid","serjeant",,"A",, +"serjeant2002","O=CO","InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)","pKa1",3.76,25,"m=0.0003-0.05","C1, R4","Uncertain","H7",,,"Methanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Formic acid","serjeant",,"A",, +"serjeant2002","O=CO","InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)","pKa1",3.56,25,"I=1.0(KCl), mixed constant","E3bg","Approximate","S18",,,"Methanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Formic acid","serjeant",,"A",, +"serjeant2002","O=CO","InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)","pKa1",3.75,25,"I=1.0(KCl), mixed constant","E3bg","Uncertain","G24",,,"Methanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Formic acid","serjeant",,"A",, +"serjeant2002","O=CO","InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)","pKa1",4.2,25,"I=1.0(KCl), mixed constant","E3bg","Uncertain","G24",,,"Methanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Formic acid","serjeant",,"A",,"D2O" +"serjeant2002","O=CO","InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)","pKa1",3.75,25,"Based on pK=5.28 for acetic acid in D2O","O3","Approximate","B51",,,"Methanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Formic acid","serjeant",,"A",,"D2O" +"serjeant2002","O=CO","InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)","pKa1",4.21,25,"Based on pK=5.28 for acetic acid in D2O","O3","Approximate","B51",,,"Methanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Formic acid","serjeant",,"A",,"D2O" +"serjeant2002","O=CO","InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)","pKa1",3.772,25,"Methanoic acid-d. m=0.0003-0.05","C2, R1b","Reliable","B53",,,"Methanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Formic acid","serjeant",,"A",, +"serjeant2002","O=CO","InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)","pKa1",3.76,25,"Methanoic acid-d","O2","Approximate","B50",,,"Methanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Formic acid","serjeant",,"A",, +"serjeant2002","O=CO","InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)","pKa1",3.61,25,"m=0.0003-0.05 +P=1000 (atm)","C1, R4","Uncertain","H7",,,"Methanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Formic acid","serjeant","1000 (atm)","A",, +"serjeant2002","O=CO","InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)","pKa1",3.49,25,"m=0.0003-0.05 +P=2000 (atm)","C1, R4","Uncertain","H7",,,"Methanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Formic acid","serjeant","2000 (atm)","A",, +"serjeant2002","O=CO","InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)","pKa1",3.38,25,"m=0.0003-0.05 +P=3000 (atm)","C1, R4","Uncertain","H7",,,"Methanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Formic acid","serjeant","3000 (atm)","A",, +"serjeant2003","O=COO","InChI=1S/CH2O3/c2-1-4-3/h1,3H","pKa1",7.1,19.5,"C=0.1","E3bg","Uncertain","E27",,,"Peroxymethanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",5,"Performic acid","serjeant",,"A",, +"serjeant2004","CO","InChI=1S/CH4O/c1-2/h2H,1H3","pKa1",15.5,25,,"C3","Uncertain","B8",,,"Methanol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2004","CO","InChI=1S/CH4O/c1-2/h2H,1H3","pKa1",15.09,25,,"KIN","Uncertain","M126",,,"Methanol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2005","COO","InChI=1S/CH4O2/c1-3-2/h2H,1H3","pKa1",11.5,20,,"O5","Uncertain","E27",,,"Methyl hydroperoxide","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A",, +"serjeant2006","CS","InChI=1S/CH4S/c1-2/h2H,1H3","pKa1",10.33,25,"1% ethanol, gas solubility method",,"Uncertain","K57",,,"Methanethiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant2007","O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H","pKa1",0.14,20,"In aqueous HClO4, Ho scale","O6","Uncertain","T58a",,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"HClO4" +"serjeant2007","O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H","pKa1",0.06,25.5,"Mixed constant","O5","Uncertain","H5",,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2007","O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H","pKa1",0.05,9.6,"Mixed constant","O5","Uncertain","H5",,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2007","O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H","pKa1",0.23,5,"In aqueous HC, Ho scale","O6","Uncertain","N39, S82","Thermodynamic quantities are derived from the results",,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2007","O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H","pKa1",0.17,20,"In aqueous HC, Ho scale","O6","Uncertain","N39, S82","Thermodynamic quantities are derived from the results",,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2007","O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H","pKa1",0.11,40,"In aqueous HC, Ho scale","O6","Uncertain","N39, S82","Thermodynamic quantities are derived from the results",,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2007","O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H","pKa1",0.02,60,"In aqueous HC, Ho scale","O6","Uncertain","N39, S82","Thermodynamic quantities are derived from the results",,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2008","O=[N+]([O-])C[N+](=O)[O-]","InChI=1S/CH2N2O4/c4-2(5)1-3(6)7/h1H2","pKa1",3.63,20,"I=0.06","O5","Approximate","N39","Thermodynamic quantities are derived from the results",,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2008","O=[N+]([O-])C[N+](=O)[O-]","InChI=1S/CH2N2O4/c4-2(5)1-3(6)7/h1H2","pKa1",3.72,5,"I=0.06","O5","Approximate","N39","Thermodynamic quantities are derived from the results",,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2008","O=[N+]([O-])C[N+](=O)[O-]","InChI=1S/CH2N2O4/c4-2(5)1-3(6)7/h1H2","pKa1",3.6,20,"I=0.06","O5","Approximate","N39","Thermodynamic quantities are derived from the results",,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2008","O=[N+]([O-])C[N+](=O)[O-]","InChI=1S/CH2N2O4/c4-2(5)1-3(6)7/h1H2","pKa1",3.51,40,"I=0.06","O5","Approximate","N39","Thermodynamic quantities are derived from the results",,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2008","O=[N+]([O-])C[N+](=O)[O-]","InChI=1S/CH2N2O4/c4-2(5)1-3(6)7/h1H2","pKa1",3.43,60,"I=0.06","O5","Approximate","N39","Thermodynamic quantities are derived from the results",,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2008","O=[N+]([O-])C[N+](=O)[O-]","InChI=1S/CH2N2O4/c4-2(5)1-3(6)7/h1H2","pKa1",3.57,25,"I=0.06","O5","Approximate","A7",,,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2009","C[N+](=O)[O-]","InChI=1S/CH3NO2/c1-2(3)4/h1H3","pKa1",10.45,10,"C=0.005-0.017, mixed constant","E3bg","Approximate","T67",,,"methane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2009","C[N+](=O)[O-]","InChI=1S/CH3NO2/c1-2(3)4/h1H3","pKa1",10.33,18,"C=0.005-0.017, mixed constant","E3bg","Approximate","T67",,,"methane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2009","C[N+](=O)[O-]","InChI=1S/CH3NO2/c1-2(3)4/h1H3","pKa1",10.21,25,"C=0.005-0.017, mixed constant","E3bg","Approximate","T67",,,"methane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2009","C[N+](=O)[O-]","InChI=1S/CH3NO2/c1-2(3)4/h1H3","pKa1",10.24,25,"C=0.005-0.017, mixed constant","E3bg","Approximate","W22",,,"methane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2010","O=CNO","InChI=1S/CH3NO2/c3-1-2-4/h1,4H,(H,2,3)","pKa1",8.65,,"I=0.2(NaCl)","E3bg","Uncertain","C72",,,"Methanohydroxamic acid","['manual_inconsistent']",1,"Formohydroxamic acid","serjeant",,"A",, +"serjeant2011","NC(=S)S","InChI=1S/CH3NS2/c2-1(3)4/h(H3,2,3,4)","pKa1",2.95,25,"C=0.002-0.01","C2","Approximate","G4",,,"methanedithioic acid, amino-","['manual_inconsistent']",1,"Dithiocarbamic acid","serjeant",,"A",, +"serjeant2012","O=S(O)CO","InChI=1S/CH4O3S/c2-1-5(3)4/h2H,1H2,(H,3,4)","pKa1",1.65,20,"C=0.1, mixed constant","E3bg","Approximate","R54",,,"methanesulfinic acid, hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2013","O=C(O)[GeH3]","InChI=1S/CH4GeO2/c2-1(3)4/h2H3,(H,3,4)","pKa1",3.5,25,"Compound decomposes","E3bg","Uncertain","K71",,,"ethanoic acid, 2-germa-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2014","CS(=O)(=O)O","InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)","pKa1",-1.86,25,,"RAM","Uncertain","C64",,,"Methanesulfonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2014","CS(=O)(=O)O","InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)","pKa1",-1.2,25,,"NMR","Uncertain","C77",,,"Methanesulfonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2015","O=C(P(=O)(O)O)P(=O)(O)O","InChI=1S/CH4O7P2/c2-1(9(3,4)5)10(6,7)8/h(H2,3,4,5)(H2,6,7,8)","pKa3",5.81,25,"C=0.005, I=0.032-0.25","E3bg","Approximate","G36",,,"methylenediphosphonic acid, oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_nickname1']",3,"Carbonyldiphosphonic acid","serjeant",,"A",, +"serjeant2015","O=C(P(=O)(O)O)P(=O)(O)O","InChI=1S/CH4O7P2/c2-1(9(3,4)5)10(6,7)8/h(H2,3,4,5)(H2,6,7,8)","pKa4",8.42,25,"C=0.005, I=0.032-0.25","E3bg","Approximate","G36",,,"methylenediphosphonic acid, oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_nickname1']",3,"Carbonyldiphosphonic acid","serjeant",,"A",, +"serjeant2016","CP(=O)(O)O","InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)","pKa1",1.87,15,"I=0.2(NH4ClO4)",,,"B106",,,"Methylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2016","CP(=O)(O)O","InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)","pKa2",7.19,15,"I=0.2(NH4ClO4)",,,"B106",,,"Methylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2016","CP(=O)(O)O","InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)","pKa1",2.12,25,"I=0.2(NH4ClO4)",,,"B106",,,"Methylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2016","CP(=O)(O)O","InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)","pKa2",7.29,25,"I=0.2(NH4ClO4)",,,"B106",,,"Methylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2016","CP(=O)(O)O","InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)","pKa1",2.29,45,"I=0.2(NH4ClO4)",,,"B106",,,"Methylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2016","CP(=O)(O)O","InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)","pKa2",7.23,45,"I=0.2(NH4ClO4)",,,"B106",,,"Methylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2016","CP(=O)(O)O","InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)","pKa1",2.41,25,"C=0.001, I=0.1(KCl), concentration constants","E3bg","Uncertain","D68",,,"Methylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2016","CP(=O)(O)O","InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)","pKa2",7.35,25,"C=0.001, I=0.1(KCl), concentration constants","E3bg","Approximate","D68",,,"Methylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant2016","CP(=O)(O)O","InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)","pKa1",2.48,"not_stated","C=0.05","E3bg","Uncertain","B61",,,"Methylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2016","CP(=O)(O)O","InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)","pKa2",7.34,"not_stated","C=0.05","E3bg","Uncertain","B61",,,"Methylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2016","CP(=O)(O)O","InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)","pKa1",2.35,"not_stated","C=0.02","E3bg","Uncertain","C38",,,"Methylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2016","CP(=O)(O)O","InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)","pKa2",7.1,"not_stated","C=0.02","E3bg","Uncertain","C38",,,"Methylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2017","C[As](=O)(O)O","InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)","pKa2",8.53,25,"C=0.05, I=1.0(KCl), mixed constant","E3bg","Uncertain","S19",,,"Methylarsonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2017","C[As](=O)(O)O","InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)","pKa1",4.58,"not_stated","Mixed constants","E3bg","Uncertain","C42",,,"Methylarsonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2017","C[As](=O)(O)O","InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)","pKa2",7.82,"not_stated","Mixed constants","E3bg","Uncertain","C42",,,"Methylarsonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2018","COP(=O)(O)O","InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)","pKa1",1.54,25,"M=0.04, mixed constants","E3bg","Uncertain","K67",,,"Methyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2018","COP(=O)(O)O","InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)","pKa2",6.31,25,"M=0.04, mixed constants","E3bg","Approximate","K67",,,"Methyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant2018","COP(=O)(O)O","InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)","pKa1",1.52,22,"M=0.04, mixed constants","E3bg","Uncertain","B174",,,"Methyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2018","COP(=O)(O)O","InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)","pKa2",6.58,22.5,"M=0.04, mixed constants","E3bg","Approximate","B174",,,"Methyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2018","COP(=O)(O)O","InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)","pKa1",1.45,35,"M=0.04, mixed constants","E3bg","Approximate","B174",,,"Methyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2018","COP(=O)(O)O","InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)","pKa1",1.46,58,"M=0.04, mixed constants","E3bg","Approximate","B174",,,"Methyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2018","COP(=O)(O)O","InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)","pKa1",1.43,60,"M=0.04, mixed constants","E3bg","Approximate","B174",,,"Methyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2018","COP(=O)(O)O","InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)","pKa1",1.6,72,"M=0.04, mixed constants","E3bg","Approximate","B174",,,"Methyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2018","COP(=O)(O)O","InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)","pKa2",6.75,1.1,"M=0.04, mixed constants","E3bg","Approximate","B174",,,"Methyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2018","COP(=O)(O)O","InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)","pKa2",6.61,11,"M=0.04, mixed constants","E3bg","Approximate","B174",,,"Methyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2018","COP(=O)(O)O","InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)","pKa2",6.59,34.2,"M=0.04, mixed constants","E3bg","Approximate","B174",,,"Methyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2018","COP(=O)(O)O","InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)","pKa2",6.7,58,"M=0.04, mixed constants","E3bg","Approximate","B174",,,"Methyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2018","COP(=O)(O)O","InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)","pKa2",6.71,74.5,"M=0.04, mixed constants","E3bg","Approximate","B174",,,"Methyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2019","NNC(N)=S","InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)","pKaH1",1.88,25,"C=0.1, I=1.0(KCl), mixed constant","E3bg","Approximate","S18",,,"Thiosemicarbazide","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2019","NNC(N)=S","InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)","pKa1",12.81,25,"I=1.0(KCl), mixed constants","O5","Uncertain","S18",,,"Thiosemicarbazide","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2019","NNC(N)=S","InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)","pKa1",13.42,25,"I=1.0(KCl), mixed constants","O5","Uncertain","S18",,,"Thiosemicarbazide","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"D2O" +"serjeant2020","O=P(O)(O)CP(=O)(O)O","InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)","pKa2",2.49,25,"I=0.5[(CH3)4NCl], concentration constants","E3bg","Approximate","C17",,,"Methylenediphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A",, +"serjeant2020","O=P(O)(O)CP(=O)(O)O","InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)","pKa3",6.87,25,"I=0.5[(CH3)4NCl], concentration constants","E3bg","Approximate","C17",,,"Methylenediphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A",, +"serjeant2020","O=P(O)(O)CP(=O)(O)O","InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)","pKa4",10.54,25,"I=0.5[(CH3)4NCl], concentration constants","E3bg","Approximate","C17",,,"Methylenediphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A",, +"serjeant2020","O=P(O)(O)CP(=O)(O)O","InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)","pKa3",6.87,20,"I=0.1 (KCl)","E3bg","Uncertain","S48",,,"Methylenediphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A","20 (assumed)", +"serjeant2020","O=P(O)(O)CP(=O)(O)O","InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)","pKa4",10.33,20,"I=0.1 (KCl)","E3bg","Uncertain","S48",,,"Methylenediphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A","20 (assumed)", +"serjeant2020","O=P(O)(O)CP(=O)(O)O","InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)","pKa2",3.05,25,"C=0.005, I=0.03-0.25","E3bg","Approximate","G36",,,"Methylenediphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A",, +"serjeant2020","O=P(O)(O)CP(=O)(O)O","InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)","pKa3",7.35,25,"C=0.005, I=0.03-0.25","E3bg","Uncertain","G36",,,"Methylenediphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant2020","O=P(O)(O)CP(=O)(O)O","InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)","pKa4",10.96,25,"C=0.005, I=0.03-0.25","E3bg","Uncertain","G36",,,"Methylenediphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant2020","O=P(O)(O)CP(=O)(O)O","InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)","pKa1",1.7,25,"I=0.1 (KCl)","E3bg, R3f","Uncertain","K4",,,"Methylenediphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A",, +"serjeant2020","O=P(O)(O)CP(=O)(O)O","InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)","pKa2",2.75,25,"I=0.1 (KCl)","E3bg, R3f","Uncertain","K4",,,"Methylenediphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A",, +"serjeant2020","O=P(O)(O)CP(=O)(O)O","InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)","pKa3",7.33,25,"I=0.1 (KCl)","E3bg, R3f","Approximate","K4",,,"Methylenediphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant2020","O=P(O)(O)CP(=O)(O)O","InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)","pKa4",10.42,25,"I=0.1 (KCl)","E3bg, R3f","Approximate","K4",,,"Methylenediphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant2020","O=P(O)(O)CP(=O)(O)O","InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)","pKa2",2.87,25,"I=0.1-1.0[(CH3)4NBr]","E3bg","Uncertain","I6",,,"Methylenediphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A",, +"serjeant2020","O=P(O)(O)CP(=O)(O)O","InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)","pKa3",7.45,25,"I=0.1-1.0[(CH3)4NBr]","E3bg","Uncertain","I6",,,"Methylenediphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A",, +"serjeant2020","O=P(O)(O)CP(=O)(O)O","InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)","pKa4",10.69,25,"I=0.1-1.0[(CH3)4NBr]","E3bg","Uncertain","I6",,,"Methylenediphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A",, +"serjeant2020","O=P(O)(O)CP(=O)(O)O","InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)","pKa2",3.08,50,"I=0.1-1.0[(CH3)4NBr]","E3bg","Uncertain","I6",,,"Methylenediphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A",, +"serjeant2020","O=P(O)(O)CP(=O)(O)O","InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)","pKa3",7.57,50,"I=0.1-1.0[(CH3)4NBr]","E3bg","Uncertain","I6",,,"Methylenediphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A",, +"serjeant2020","O=P(O)(O)CP(=O)(O)O","InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)","pKa4",10.47,50,"I=0.1-1.0[(CH3)4NBr]","E3bg","Uncertain","I6",,,"Methylenediphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A",, +"serjeant2021","O=P(O)(O)C(O)P(=O)(O)O","InChI=1S/CH6O7P2/c2-1(9(3,4)5)10(6,7)8/h1-2H,(H2,3,4,5)(H2,6,7,8)","pKa2",2.74,25,"C=0.005, I=0.032-0.25","E3bg","Approximate","G36",,,"methylenediphosphonic acid, hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2021","O=P(O)(O)C(O)P(=O)(O)O","InChI=1S/CH6O7P2/c2-1(9(3,4)5)10(6,7)8/h1-2H,(H2,3,4,5)(H2,6,7,8)","pKa3",7.05,25,"C=0.005, I=0.032-0.25","E3bg","Approximate","G36",,,"methylenediphosphonic acid, hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2021","O=P(O)(O)C(O)P(=O)(O)O","InChI=1S/CH6O7P2/c2-1(9(3,4)5)10(6,7)8/h1-2H,(H2,3,4,5)(H2,6,7,8)","pKa4",10.56,25,"C=0.005, I=0.032-0.25","E3bg","Approximate","G36",,,"methylenediphosphonic acid, hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2022","COP(=O)(O)OP(=O)(O)OP(=O)(O)O","InChI=1S/CH7O10P3/c1-9-13(5,6)11-14(7,8)10-12(2,3)4/h1H3,(H,5,6)(H,7,8)(H2,2,3,4)","pKa1",6.45,20,"I=0.1(NaClO4), mixed constant","E3bg","Approximate","S24",,,"Methyl tetrahydrogen triphosphate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2023","O=[N+]([O-])C(Cl)Cl","InChI=1S/CHCl2NO2/c2-1(3)4(5)6/h1H","pKa1",5.99,25,"I=0.06","O5","Approximate","A7","Thermodynamic quantities are derived from the results",,"methane, dichloronitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2023","O=[N+]([O-])C(Cl)Cl","InChI=1S/CHCl2NO2/c2-1(3)4(5)6/h1H","pKa1",5.98,40,"I=0.06","O5","Approximate","A7","Thermodynamic quantities are derived from the results",,"methane, dichloronitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2024","O=[N+]([O-])C(F)F","InChI=1S/CHF2NO2/c2-1(3)4(5)6/h1H","pKa1",12.4,"not_stated",,,"Very uncertain","K39",,,"methane, difluoronitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2025","O=[N+]([O-])C(Cl)[N+](=O)[O-]","InChI=1S/CHClN2O4/c2-1(3(5)6)4(7)8/h1H","pKa1",3.8,25,"I=0.06","O5","Approximate","A7",,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2025","O=[N+]([O-])C(Cl)[N+](=O)[O-]","InChI=1S/CHClN2O4/c2-1(3(5)6)4(7)8/h1H","pKa1",3.67,5,"Mixed constant","O5","Approximate","I24",,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2025","O=[N+]([O-])C(Cl)[N+](=O)[O-]","InChI=1S/CHClN2O4/c2-1(3(5)6)4(7)8/h1H","pKa1",3.53,20,"Mixed constant","O5","Approximate","I24",,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2025","O=[N+]([O-])C(Cl)[N+](=O)[O-]","InChI=1S/CHClN2O4/c2-1(3(5)6)4(7)8/h1H","pKa1",3.36,40,"Mixed constant","O5","Approximate","I24",,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2025","O=[N+]([O-])C(Cl)[N+](=O)[O-]","InChI=1S/CHClN2O4/c2-1(3(5)6)4(7)8/h1H","pKa1",3.28,60,"Mixed constant","O5","Approximate","I24",,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2025","O=[N+]([O-])C(Cl)[N+](=O)[O-]","InChI=1S/CHClN2O4/c2-1(3(5)6)4(7)8/h1H","pKa1",3.62,9.3,"Mixed constant","O5","Uncertain","H5",,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2025","O=[N+]([O-])C(Cl)[N+](=O)[O-]","InChI=1S/CHClN2O4/c2-1(3(5)6)4(7)8/h1H","pKa1",3.8,25.5,"Mixed constant","O5","Uncertain","H5",,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2026","O=[N+]([O-])C(Br)[N+](=O)[O-]","InChI=1S/CHBrN2O4/c2-1(3(5)6)4(7)8/h1H","pKa1",3.6,20,"Mixed constant","O5","Uncertain","I24",,,"methane, bromodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2026","O=[N+]([O-])C(Br)[N+](=O)[O-]","InChI=1S/CHBrN2O4/c2-1(3(5)6)4(7)8/h1H","pKa1",3.64,10.3,"Mixed constant","O5","Uncertain","H5",,,"methane, bromodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2026","O=[N+]([O-])C(Br)[N+](=O)[O-]","InChI=1S/CHBrN2O4/c2-1(3(5)6)4(7)8/h1H","pKa1",3.47,25.3,"Mixed constant","O5","Uncertain","H5",,,"methane, bromodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2026","O=[N+]([O-])C(Br)[N+](=O)[O-]","InChI=1S/CHBrN2O4/c2-1(3(5)6)4(7)8/h1H","pKa1",3.58,20,"Mixed constant","O5","Uncertain","T58a",,,"methane, bromodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2027","O=[N+]([O-])C(I)[N+](=O)[O-]","InChI=1S/CHIN2O4/c2-1(3(5)6)4(7)8/h1H","pKa1",3.19,20,,"O5","Uncertain","T58a",,,"methane, iododinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2028","O=[N+]([O-])C(F)[N+](=O)[O-]","InChI=1S/CHFN2O4/c2-1(3(5)6)4(7)8/h1H","pKa1",8.31,5,,"O5","Approximate","S80","Thermodynamic quantities are derived from the results",,"methane, fluorodinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2028","O=[N+]([O-])C(F)[N+](=O)[O-]","InChI=1S/CHFN2O4/c2-1(3(5)6)4(7)8/h1H","pKa1",7.7,20,,"O5","Approximate","S80","Thermodynamic quantities are derived from the results",,"methane, fluorodinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2028","O=[N+]([O-])C(F)[N+](=O)[O-]","InChI=1S/CHFN2O4/c2-1(3(5)6)4(7)8/h1H","pKa1",6.99,40,,"O5","Approximate","S80","Thermodynamic quantities are derived from the results",,"methane, fluorodinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2028","O=[N+]([O-])C(F)[N+](=O)[O-]","InChI=1S/CHFN2O4/c2-1(3(5)6)4(7)8/h1H","pKa1",6.37,60,,"O5","Approximate","S80","Thermodynamic quantities are derived from the results",,"methane, fluorodinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2029","O=[N+]([O-])CCl","InChI=1S/CH2ClNO2/c2-1-3(4)5/h1H2","pKa1",7.2,25,"I=0.06","O5","Approximate","A7","Thermodynamic quantities are derived from the results",,"methane, chloronitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2029","O=[N+]([O-])CCl","InChI=1S/CH2ClNO2/c2-1-3(4)5/h1H2","pKa1",7.16,40,"I=0.06","O5","Approximate","A7","Thermodynamic quantities are derived from the results",,"methane, chloronitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2030","OP(O)C(F)(F)F","InChI=1S/CH2F3O2P/c2-1(3,4)7(5)6/h5-6H","pKa1",1.01,25,"C=0.0004-0.035","C2, R1a","Approximate","E16",,,"methylphosphonous acid, trifluoro-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2031","O=P(O)(O)C(Cl)(Cl)Cl","InChI=1S/CH2Cl3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)","pKa2",4.28,25,"C=0.05, I=1.0(KCl), mixed constant","E3bg","Uncertain","S19",,,"methylphosphonic acid, trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2031","O=P(O)(O)C(Cl)(Cl)Cl","InChI=1S/CH2Cl3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)","pKa1",1.63,"not_stated","C=0.05, I=1.0(KCl), mixed constant","E3","Uncertain","M51",,,"methylphosphonic acid, trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2031","O=P(O)(O)C(Cl)(Cl)Cl","InChI=1S/CH2Cl3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)","pKa2",4.71,"not_stated","C=0.05, I=1.0(KCl), mixed constant","E3","Uncertain","M51",,,"methylphosphonic acid, trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2032","O=P(O)(O)C(F)(F)F","InChI=1S/CH2F3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)","pKa1",1.17,"not_stated","C=0.05","E3bg","Uncertain","B61",,,"methylphosphonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2032","O=P(O)(O)C(F)(F)F","InChI=1S/CH2F3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)","pKa2",3.93,"not_stated","C=0.05","E3bg","Uncertain","B61",,,"methylphosphonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2032","O=P(O)(O)C(F)(F)F","InChI=1S/CH2F3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)","pKa1",1.17,25,"C=0.0007-0.059","C2, R1a","Approximate","E16",,,"methylphosphonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2032","O=P(O)(O)C(F)(F)F","InChI=1S/CH2F3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)","pKa2",3.92,25,"C=0.0007-0.059","C2, R1a","Approximate","E16",,,"methylphosphonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2033","O=[As](O)(O)C(F)(F)F","InChI=1S/CH2AsF3O3/c3-1(4,5)2(6,7)8/h(H2,6,7,8)","pKa1",1.12,25,"C=0.00025-0.05. Calculated from data in E15","C2, R1a","Approximate","E16",,,"methylarsonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2033","O=[As](O)(O)C(F)(F)F","InChI=1S/CH2AsF3O3/c3-1(4,5)2(6,7)8/h(H2,6,7,8)","pKa2",5.5,25,"C=0.00025-0.05. Calculated from data in E15","C2, R1a","Uncertain","E16",,,"methylarsonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant2034","O=P(O)(O)C(Cl)Cl","InChI=1S/CH3Cl2O3P/c2-1(3)7(4,5)6/h1H,(H2,4,5,6)","pKa2",4.97,25,"C=0.05, I=1.0(KCl), mixed constant","E3bg","Uncertain","S19",,,"methylphosphonic acid, dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2034","O=P(O)(O)C(Cl)Cl","InChI=1S/CH3Cl2O3P/c2-1(3)7(4,5)6/h1H,(H2,4,5,6)","pKa1",1.14,"not_stated","C=0.05, I=1.0(KCl), mixed constant",,"Uncertain","E3, M51",,,"methylphosphonic acid, dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2034","O=P(O)(O)C(Cl)Cl","InChI=1S/CH3Cl2O3P/c2-1(3)7(4,5)6/h1H,(H2,4,5,6)","pKa2",5.58,"not_stated","C=0.05, I=1.0(KCl), mixed constant",,"Uncertain","E3, M51",,,"methylphosphonic acid, dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2035","O=P(O)(O)CCl","InChI=1S/CH4ClO3P/c2-1-6(3,4)5/h1H2,(H2,3,4,5)","pKa1",1.51,25,"C=0.001, I=0.1(KCl), concentration constants","E3bg","Uncertain","D68",,,"methylphosphonic acid, chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2035","O=P(O)(O)CCl","InChI=1S/CH4ClO3P/c2-1-6(3,4)5/h1H2,(H2,3,4,5)","pKa2",6.17,25,"C=0.001, I=0.1(KCl), concentration constants","E3bg","Approximate","D68",,,"methylphosphonic acid, chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant2036","O=P(O)(O)C(Cl)(Cl)P(=O)(O)O","InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)","pKa3",6.11,25,"C=0.005, I=0.0032-0.25. Possibly hydrolysis during titration","E3bg","Uncertain","G36",,,"methylenediphosphonic acid, dichloro-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2036","O=P(O)(O)C(Cl)(Cl)P(=O)(O)O","InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)","pKa4",9.78,25,"C=0.005, I=0.0032-0.25. Possibly hydrolysis during titration","E3bg","Uncertain","G36",,,"methylenediphosphonic acid, dichloro-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2037","O=P(O)(O)C(Br)P(=O)(O)O","InChI=1S/CH5BrO6P2/c2-1(9(3,4)5)10(6,7)8/h1H,(H2,3,4,5)(H2,6,7,8)","pKa2",2.2,25,"I=0.032","E3bg","Uncertain","G36",,,"methylenediphosphonic acid, bromo-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2037","O=P(O)(O)C(Br)P(=O)(O)O","InChI=1S/CH5BrO6P2/c2-1(9(3,4)5)10(6,7)8/h1H,(H2,3,4,5)(H2,6,7,8)","pKa3",6.55,25,"I=0.032","E3bg","Uncertain","G36",,,"methylenediphosphonic acid, bromo-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2037","O=P(O)(O)C(Br)P(=O)(O)O","InChI=1S/CH5BrO6P2/c2-1(9(3,4)5)10(6,7)8/h1H,(H2,3,4,5)(H2,6,7,8)","pKa4",10.15,25,"I=0.032","E3bg","Uncertain","G36",,,"methylenediphosphonic acid, bromo-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2038","NCP(=O)(O)O","InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)","pKaH1",1.85,"not_stated","C=0.02","E3bg","Uncertain","C38",,,"methylphosphonic acid, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2038","NCP(=O)(O)O","InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)","pKa1",5.35,"not_stated","C=0.02","E3bg","Uncertain","C38",,,"methylphosphonic acid, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2038","NCP(=O)(O)O","InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)","pKa2",10,"not_stated","C=0.02","E3bg","Uncertain","C38",,,"methylphosphonic acid, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2039","O=[N+]([O-])C(F)Cl","InChI=1S/CHClFNO2/c2-1(3)4(5)6/h1H","pKa1",10.14,25,"I=0.06","O5","Approximate","A7","Thermodynamic quantities are derived from the results",,"methane, chlorofluoronitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2039","O=[N+]([O-])C(F)Cl","InChI=1S/CHClFNO2/c2-1(3)4(5)6/h1H","pKa1",9.92,40,"I=0.06","O5","Approximate","A7","Thermodynamic quantities are derived from the results",,"methane, chlorofluoronitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2040","O=CC(=O)O","InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)","pKa1",3.18,20,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","P82",,,"acetic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Glyoxylic acid","serjeant",,"A",, +"serjeant2040","O=CC(=O)O","InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)","pKa1",3.46,25,"I=0.1(NaClO4), concentration constant","E3bg","Uncertain","O8","Thermodynamic data are also given",,"acetic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Glyoxylic acid","serjeant",,"A",, +"serjeant2040","O=CC(=O)O","InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)","pKa1",2.98,25,"I=0.5(KCl), mixed constant","E3bg","Approximate","L28",,,"acetic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Glyoxylic acid","serjeant",,"A",, +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa1",1.244,0,"C=0.02, I=0.1(NaClO4) +Other values in D44, K69, L37 and L77","E1b,R3d","Reliable","M3",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A",, +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa1",1.252,15,"C=0.02, I=0.1(NaClO4) +Other values in D44, K69, L37 and L77","E1b,R3d","Reliable","M3",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A",, +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa1",1.252,25,"C=0.02, I=0.1(NaClO4) +Other values in D44, K69, L37 and L77","E1b,R3d","Reliable","M3",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A",, +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa1",1.286,35,"C=0.02, I=0.1(NaClO4) +Other values in D44, K69, L37 and L77","E1b,R3d","Reliable","M3",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A",, +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa1",1.295,45,"C=0.02, I=0.1(NaClO4) +Other values in D44, K69, L37 and L77","E1b,R3d","Reliable","M3",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A",, +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa1",1.1,25,"C=0.005, I=1.0(KNO2), concentration constants","E3bg","Uncertain","R5",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A",, +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa2",3.62,25,"C=0.005, I=1.0(KNO2), concentration constants","E3bg","Approximate","R5",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A","25 (assumed)", +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa1",1.13,25,"C=0.005, I=1.0(KNO2), concentration constants","E3bg","Approximate","N2",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A",, +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa2",3.85,25,"C=0.005, I=1.0(KNO2), concentration constants","E3bg","Approximate","N2",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A",, +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa1",1,25,"C=0.02, I=0.5(LiClO4), concentration constants","E3bg","Uncertain","D33",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A",, +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa2",3.5,25,"C=0.02, I=0.5(LiClO4), concentration constants","E3bg","Approximate","D33",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A","25 (assumed)", +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa1",1.32,5,"I=0.5(NaClO4), concentration constants","E3ag","Uncertain","B36",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A",, +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa2",3.63,5,"I=0.5(NaClO4), concentration constants","E3ag","Uncertain","B36",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A",, +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa1",1.23,15,"I=0.5(NaClO4), concentration constants","E3ag","Uncertain","B36",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A",, +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa2",3.65,15,"I=0.5(NaClO4), concentration constants","E3ag","Uncertain","B36",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A",, +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa1",1.2,25,"I=0.5(NaClO4), concentration constants","E3ag","Uncertain","B36",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A",, +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa2",3.67,25,"I=0.5(NaClO4), concentration constants","E3ag","Uncertain","B36",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A",, +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa1",1.37,25,"I=0.1(NaClO4), mixed constants","E3bg","Approximate","M2",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A",, +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa2",3.81,25,"I=0.1(NaClO4), mixed constants","E3bg","Approximate","M2",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A",, +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa1",1.08,25,"C=0.02, I=1.0(NaClO4)","E3bg","Approximate","M101",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A",, +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa2",3.55,25,"C=0.02, I=1.0(NaClO4)","E3bg","Approximate","M101",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A",, +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa1",1.26,25,"C=0.02, I=3.0 concentration constants","E3bg","Approximate","M101",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A","25 (assumed)", +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa2",3.8,25,"C=0.02, I=3.0 concentration constants","E3bg","Approximate","M101",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A","25 (assumed)", +"serjeant2041","O=C(O)C(=O)O","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)","pKa1",1.32,25,"C=0.02, I=0.1(NaClO4)","E3bg","Approximate","M101",," Other values in D44 K69 L37 and L77","Ethanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxalic acid","serjeant",,"A","25 (assumed)", +"serjeant2042","CC=O","InChI=1S/C2H4O/c1-2-3/h2H,1H3","pKa1",13.57,25,"pK of hydrate","C3","Approximate","B54",,,"Ethanal","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetaldehyde","serjeant",,"A",, +"serjeant2042","CC=O","InChI=1S/C2H4O/c1-2-3/h2H,1H3","pKa1",13.48,25,"Based on=hydrate content of 55%","C3","Uncertain","B52",,,"Ethanal","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetaldehyde","serjeant",,"A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.757,25,"Acetic acid-d3-0d. m=0.005-0.05 + +Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","E3bg","Approximate","W29",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.53,25,"Acetic acid-d3-0d. m=0.005-0.05 + +Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","E3bg","Approximate","Y12",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.48,25,"C=0.02, I=0.5(LiClO4), concentration constant","E3bg","Approximate","D33",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.73,25,"C=0.02, I=0.5(LiClO4), concentration constant","E3bg","Uncertain","G24",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",5.25,25,"C=0.02, I=0.5(LiClO4), concentration constant","E3bg","Uncertain","G24",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"A",,"D2O" +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.76,25,"m=0.01","C2, R1b","Approximate","E13",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.75,25,"m=0.01","C1","Approximate","E14",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.76,25,"m=0.01","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.76,25,"P=1 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","1 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.58,25,"P=1000 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","1000 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.42,25,"P=2000 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","2000 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.28,25,"P=3000 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","3000 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.79,50,"P=1 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","1 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.6,50,"P=1000 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","1000 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.43,50,"P=2000 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","2000 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.3,50,"P=3000 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","3000 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.84,75,"P=1 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","1 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.64,75,"P=1000 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","1000 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.47,75,"P=2000 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","2000 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.33,75,"P=3000 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","3000 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.94,100,"P=1 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","1 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.71,100,"P=1000 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","1000 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.52,100,"P=2000 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","2000 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.36,100,"P=3000 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","3000 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",5.19,150,"P=1 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","1 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.9,150,"P=1000 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","1000 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.68,150,"P=2000 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","2000 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.5,150,"P=3000 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","3000 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",5.49,200,"P=1 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","1 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",5.13,200,"P=1000 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","1000 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.89,200,"P=2000 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","2000 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.66,200,"P=3000 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","3000 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",5.68,225,"P=1 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","1 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",5.32,225,"P=1000 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","1000 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",5.04,225,"P=2000 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","2000 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.79,225,"P=3000 (bar)","C","Approximate","L67",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","3000 (bar)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(0-d)",5.313,25,"Acetic acid-0-d. Molality scale","E1e","Reliable","G3","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(2-d3)",4.772,25,"Acetic acid-2-d3. m=0.005-0.05","E1e","Reliable","P2","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(2-d3)",4.76,25,"Acetic acid-2-d3. C=0.008-0.115","C1","Approximate","S120",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other","~25", +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(d3-0d)",5.325,25,"Acetic acid-d3-0d. m=0.005-0.05","E1e","Reliable","P3","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.79,50,"m=0.01","C2, R1b","Approximate","E13",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.95,100,"m=0.01","C2, R1b","Approximate","E13",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",5.21,150,"m=0.01","C2, R1b","Approximate","E13",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",5.51,200,"m=0.01","C2, R1b","Approximate","E13",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",5.74,225,"m=0.01","C2, R1b","Approximate","E13",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.65,25,"m=0.01 +P=500 (atm)","C1","Approximate","E14",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","500 (atm)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.56,25,"m=0.01 +P=1000 (atm)","C1","Approximate","E14",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","1000 (atm)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pKa1",4.41,25,"m=0.01 +P=2000 (atm)","C1","Approximate","E14",," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant","2000 (atm)","A",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(0-d)",5.346,5,"Acetic acid-0-d. Molality scale","E1e","Reliable","G3","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(0-d)",5.334,10,"Acetic acid-0-d. Molality scale","E1e","Reliable","G3","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(0-d)",5.324,15,"Acetic acid-0-d. Molality scale","E1e","Reliable","G3","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(0-d)",5.317,20,"Acetic acid-0-d. Molality scale","E1e","Reliable","G3","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(0-d)",5.31,30,"Acetic acid-0-d. Molality scale","E1e","Reliable","G3","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(0-d)",5.309,35,"Acetic acid-0-d. Molality scale","E1e","Reliable","G3","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(0-d)",5.312,40,"Acetic acid-0-d. Molality scale","E1e","Reliable","G3","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(0-d)",5.317,45,"Acetic acid-0-d. Molality scale","E1e","Reliable","G3","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(0-d)",5.324,50,"Acetic acid-0-d. Molality scale","E1e","Reliable","G3","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(2-d3)",4.796,0,"Acetic acid-2-d3. m=0.005-0.05","E1e","Reliable","P2","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(2-d3)",4.785,5,"Acetic acid-2-d3. m=0.005-0.05","E1e","Reliable","P2","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(2-d3)",4.777,10,"Acetic acid-2-d3. m=0.005-0.05","E1e","Reliable","P2","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(2-d3)",4.775,15,"Acetic acid-2-d3. m=0.005-0.05","E1e","Reliable","P2","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(2-d3)",4.771,20,"Acetic acid-2-d3. m=0.005-0.05","E1e","Reliable","P2","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(2-d3)",4.774,30,"Acetic acid-2-d3. m=0.005-0.05","E1e","Reliable","P2","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(2-d3)",4.776,35,"Acetic acid-2-d3. m=0.005-0.05","E1e","Reliable","P2","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(2-d3)",4.782,40,"Acetic acid-2-d3. m=0.005-0.05","E1e","Reliable","P2","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(2-d3)",4.79,45,"Acetic acid-2-d3. m=0.005-0.05","E1e","Reliable","P2","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(2-d3)",4.799,50,"Acetic acid-2-d3. m=0.005-0.05","E1e","Reliable","P2","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(d3-0d)",5.36,5,"Acetic acid-d3-0d. m=0.005-0.05","E1e","Reliable","P3","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(d3-0d)",5.348,10,"Acetic acid-d3-0d. m=0.005-0.05","E1e","Reliable","P3","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(d3-0d)",5.338,15,"Acetic acid-d3-0d. m=0.005-0.05","E1e","Reliable","P3","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(d3-0d)",5.331,20,"Acetic acid-d3-0d. m=0.005-0.05","E1e","Reliable","P3","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(d3-0d)",5.323,30,"Acetic acid-d3-0d. m=0.005-0.05","E1e","Reliable","P3","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(d3-0d)",5.323,35,"Acetic acid-d3-0d. m=0.005-0.05","E1e","Reliable","P3","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(d3-0d)",5.326,40,"Acetic acid-d3-0d. m=0.005-0.05","E1e","Reliable","P3","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(d3-0d)",5.33,45,"Acetic acid-d3-0d. m=0.005-0.05","E1e","Reliable","P3","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2043","CC(=O)O","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","pK(d3-0d)",5.336,50,"Acetic acid-d3-0d. m=0.005-0.05","E1e","Reliable","P3","Thermodynamic quantities are derived from the results"," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4","Acetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethanoic acid","serjeant",,"other",, +"serjeant2044","O=C(O)CO","InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)","pKa1",3.7,30,"I=0.1(KCl), mixed constant","E3bg","Approximate","C23",,,"acetic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glycolic acid","serjeant",,"A",, +"serjeant2044","O=C(O)CO","InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)","pKa1",3.62,25,"I=1.0(NaClO4)","E3bg","Approximate","M54",,,"acetic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glycolic acid","serjeant",,"A",, +"serjeant2044","O=C(O)CO","InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)","pKa1",3.83,25,"I<0.07, based on pK of 5.28 for acetic acid in D2O","O3","Approximate","B51",,,"acetic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glycolic acid","serjeant",,"A",,"D2O" +"serjeant2044","O=C(O)CO","InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)","pKa1",4.26,25,"I<0.07, based on pK of 5.28 for acetic acid in D2O","O3","Approximate","B51",,,"acetic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glycolic acid","serjeant",,"A",,"D2O" +"serjeant2044","O=C(O)CO","InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)","pKa1",4.27,25,"C=0.02 in D2O, I=0.11, pH of 0.01M DCl in 0.1M NaCl taken as 1.70. +Mixed constant","E3bg","Approximate","L38",,,"acetic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glycolic acid","serjeant",,"A",,"D2O" +"serjeant2045","CC(=O)OO","InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3","pKa1",8.2,20,"C=0.1","E3bg","Uncertain","E27",,,"Peroxyacetic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Peracetic acid","serjeant",,"A",, +"serjeant2046","CCO","InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3","pKa1",15.93,25,,"KIN","Uncertain","M126",,,"Ethanol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2046","CCO","InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3","pKa1",15.9,,"Extrapolated value from the experimentally determined values of other primary alcohols. The estimated error is +/- 0.2 pK",,"Uncertain","B8",,,"Ethanol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2046","CCO","InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3","pKa1",16,,"Extrapolated value from the experimentally determined values of other primary alcohols. The estimated error is +/- 0.2 pK","C3","Uncertain","L63",,,"Ethanol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2047","OCCO","InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2","pKa1",15.4,25,"Experimental value","C3","Uncertain","B8",,,"1,2-Ethanediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethylene glycol","serjeant",,"A",, +"serjeant2047","OCCO","InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2","pKa1",15.1,25,"Corrected for statistical factor","C3","Uncertain","B8",,,"1,2-Ethanediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethylene glycol","serjeant",,"A","25 (assumed)", +"serjeant2048","CCOO","InChI=1S/C2H6O2/c1-2-4-3/h3H,2H2,1H3","pKa1",11.8,20,,"O5","Uncertain","E27",,,"Ethyl hydroperoxide","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2049","CCS","InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3","pKa1",10.61,25,"C=1x10-4. Heat of ionization=6.42 kcal/mole","O5","Approximate","I20",,,"Ethanethiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2049","CCS","InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3","pKa1",10.5,20,"C=0.01","E3bg","Uncertain","D8",,,"Ethanethiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2050","SCCS","InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2","pKa1",8.96,30,"I=0.1 (KCl)","E3ag","Uncertain","L25",,,"1,2-Ethanedithiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2050","SCCS","InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2","pKa2",10.54,30,"I=0.1 (KCl)","E3ag","Uncertain","L25",,,"1,2-Ethanedithiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2050","SCCS","InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2","pKa1",9.05,25,"I=0-1(NaCl)","E3bg","Uncertain","A71",,,"1,2-Ethanedithiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2050","SCCS","InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2","pKa2",10.56,25,"I=0-1(NaCl)","E3bg","Uncertain","A71",,,"1,2-Ethanedithiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2052","O=CC(Cl)(Cl)Cl","InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H","pKa1",9.66,30,"C=0.01, I=0.1(KCl), mixed constant +(pK values of hydrate)","E3bg","Uncertain","G6",,,"ethanal, trichloro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Chloral","serjeant",,"A",, +"serjeant2052","O=CC(Cl)(Cl)Cl","InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H","pKa1",10.04,25,"C=0.01, I=0.1(KCl), mixed constant +(pK values of hydrate)","E3bg","Approximate","B54",,,"ethanal, trichloro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Chloral","serjeant",,"A",, +"serjeant2052","O=CC(Cl)(Cl)Cl","InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H","pKa1",9.95,30,"C=0.01, I=0.1(KCl), mixed constant +(pK values of hydrate)","E3bg","Approximate","E18",,,"ethanal, trichloro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Chloral","serjeant",,"A",, +"serjeant2053","O=CC(F)(F)F","InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H","pKa1",10.21,25,"I=0.01","E3bg","Approximate","S114",,,"ethanal, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2053","O=CC(F)(F)F","InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H","pKa1",10.19,25,"I=0.05","E3bg","Approximate","S114",,,"ethanal, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant2053","O=CC(F)(F)F","InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H","pKa1",10.01,25,"I=1.00 (pK of hydrate)","E3bg","Approximate","S114",,,"ethanal, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant2053","O=CC(F)(F)F","InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H","pKa1",10.22,25,"Ethanal-1-d, trifluoro-. I=0.01","E3bg","Approximate","S114",,,"ethanal, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2053","O=CC(F)(F)F","InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H","pKa1",10.03,25,"Ethanal-1-d, trifluoro-. I=1.00","E3bg","Approximate","S114",,,"ethanal, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant2054","O=C(O)C(Cl)(Cl)Cl","InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.512,25,"C=0.07-0.2","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2054","O=C(O)C(Cl)(Cl)Cl","InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",-0.51,25,"C=0.3-3.4","RAM","Uncertain","B100",,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2054","O=C(O)C(Cl)(Cl)Cl","InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.532,15,"C=0.07-0.2","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2054","O=C(O)C(Cl)(Cl)Cl","InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.518,20,"C=0.07-0.2","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2054","O=C(O)C(Cl)(Cl)Cl","InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.513,30,"C=0.07-0.2","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2054","O=C(O)C(Cl)(Cl)Cl","InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.513,35,"C=0.07-0.2","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2054","O=C(O)C(Cl)(Cl)Cl","InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.516,40,"C=0.07-0.2","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2054","O=C(O)C(Cl)(Cl)Cl","InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.527,45,"C=0.07-0.2","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2054","O=C(O)C(Cl)(Cl)Cl","InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.528,50,"C=0.07-0.2","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2054","O=C(O)C(Cl)(Cl)Cl","InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.538,55,"C=0.07-0.2","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2055","O=C(O)C(Br)(Br)Br","InChI=1S/C2HBr3O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.72,25,"C=0.16","E3bg","Uncertain","B113",,,"acetic acid, tribromo-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2056","O=C(O)C(F)(F)F","InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",1.1,22,"C=0.1","REF","Uncertain","G50",,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2056","O=C(O)C(F)(F)F","InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.52,25,"C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2056","O=C(O)C(F)(F)F","InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.5,15,"C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2056","O=C(O)C(F)(F)F","InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.52,20,"C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2056","O=C(O)C(F)(F)F","InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.51,30,"C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2056","O=C(O)C(F)(F)F","InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.48,35,"C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2056","O=C(O)C(F)(F)F","InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.47,40,"C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2056","O=C(O)C(F)(F)F","InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.51,45,"C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2056","O=C(O)C(F)(F)F","InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.52,50,"C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2057","N#CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C2HN3O4/c3-1-2(4(6)7)5(8)9/h2H","pKa1",-6.2,25,"In aq. H2SO4, H_ scale","O6","Uncertain","H5",,,"ethanenitrile, 2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"H2SO4" +"serjeant2057","N#CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C2HN3O4/c3-1-2(4(6)7)5(8)9/h2H","pKa1",-6.22,20,"In aq. HClO4, H_ scale","O6","Uncertain","T58a",,,"ethanenitrile, 2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant2057","N#CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C2HN3O4/c3-1-2(4(6)7)5(8)9/h2H","pKa1",-6.4,20,"In aq. H2SO4, H_ scale","O6","Uncertain","I24",,,"ethanenitrile, 2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"H2SO4" +"serjeant2058","O=C(O)C(Cl)Cl","InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)","pKa1",1.35,25,"C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2058","O=C(O)C(Cl)Cl","InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)","pKa1",1.3,25,"C=0.16 +Values in mixed solvents also given","E3bg","Uncertain","B113",,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2058","O=C(O)C(Cl)Cl","InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)","pKa1",1.31,15,"C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2058","O=C(O)C(Cl)Cl","InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)","pKa1",1.33,20,"C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2058","O=C(O)C(Cl)Cl","InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)","pKa1",1.38,30,"C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2058","O=C(O)C(Cl)Cl","InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)","pKa1",1.4,35,"C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2058","O=C(O)C(Cl)Cl","InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)","pKa1",1.42,40,"C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2058","O=C(O)C(Cl)Cl","InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)","pKa1",1.44,45,"C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2058","O=C(O)C(Cl)Cl","InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)","pKa1",1.45,50,"C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2059","O=C(O)C(Br)Br","InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)","pKa1",1.48,25,"C=0.08 +Values in mixed solvents also given","E3bg","Uncertain","B113",,,"acetic acid, dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2060","O=C(O)C(F)F","InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)","pKa1",1.13,25,"I=1.0(KCl), mixed constant","E3bg","Approximate","S18",,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2060","O=C(O)C(F)F","InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)","pKa1",1.34,25,"I=1.0(KCl), mixed constant","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2060","O=C(O)C(F)F","InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)","pKa1",1.29,15,"I=1.0(KCl), mixed constant","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2060","O=C(O)C(F)F","InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)","pKa1",1.31,20,"I=1.0(KCl), mixed constant","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2060","O=C(O)C(F)F","InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)","pKa1",1.37,30,"I=1.0(KCl), mixed constant","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2060","O=C(O)C(F)F","InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)","pKa1",1.39,35,"I=1.0(KCl), mixed constant","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2060","O=C(O)C(F)F","InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)","pKa1",1.41,40,"I=1.0(KCl), mixed constant","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2060","O=C(O)C(F)F","InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)","pKa1",1.43,45,"I=1.0(KCl), mixed constant","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2060","O=C(O)C(F)F","InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)","pKa1",1.46,50,"I=1.0(KCl), mixed constant","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2061","O=C(S)C(=O)S","InChI=1S/C2H2O2S2/c3-1(5)2(4)6/h(H,3,5)(H,4,6)","pKa1",0.91,,"Titration of K-salt","E",,"P65",,,"Ethanebis(thioic acid)","['manual_inconsistent']",1,"Dithiooxalic acid","serjeant",,"A",, +"serjeant2061","O=C(S)C(=O)S","InChI=1S/C2H2O2S2/c3-1(5)2(4)6/h(H,3,5)(H,4,6)","pKa2",2.71,,"Titration of K-salt","E",,"P65",,,"Ethanebis(thioic acid)","['manual_inconsistent']",1,"Dithiooxalic acid","serjeant",,"A",, +"serjeant2062","OCC(Cl)(Cl)Cl","InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2","pKa1",12.24,25,"C=0.01-0.11","C3","Approximate","B8",,,"ethanol, 2,2,2-trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2062","OCC(Cl)(Cl)Cl","InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2","pKa1",12.25,25,"C=0.01-0.11","KIN","Uncertain","M126",,,"ethanol, 2,2,2-trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2063","OCC(F)(F)F","InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2","pKa1",12.37,25,"(in H2O), C=0.004-0.2","C3","Approximate","B6",," Other values in D65, F14, M4 and R26","ethanol, 2,2,2-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2063","OCC(F)(F)F","InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2","pKa1",13.02,25,"(in 99.5% D20), C=0.009-0.07","C3","Approximate","B6",," Other values in D65, F14, M4 and R26","ethanol, 2,2,2-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"D2O" +"serjeant2063","OCC(F)(F)F","InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2","pKa1",12.8,25,"Mixed constant","E3bg","Uncertain","K37",," Other values in D65, F14, M4 and R26","ethanol, 2,2,2-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2063","OCC(F)(F)F","InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2","pKa1",12.5,25,"Mixed constant","E3c","Uncertain","M107",," Other values in D65, F14, M4 and R26","ethanol, 2,2,2-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2063","OCC(F)(F)F","InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2","pKa1",12.39,25,"Mixed constant","KIN","Uncertain","M126",," Other values in D65, F14, M4 and R26","ethanol, 2,2,2-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2064","O=C(O)CCl","InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",2.866,25,"Equation given for this variation","C2, R1e","Reliable","S89","Thermodynamic quantities are derived from the results"," Other values are given in C83 M82 and S88","acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2064","O=C(O)CCl","InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",2.84,25,"I<0.07","O3","Approximate","B51",," Other values are given in C83 M82 and S88","acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2064","O=C(O)CCl","InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",3.33,25,"Based on pK=5.28 for acetic acid +in D2O","O3","Approximate","B51",," Other values are given in C83 M82 and S88","acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant2064","O=C(O)CCl","InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",2.7,25,"I=1.0(KCl), mixed constant","E3bg","Approximate","S18",," Other values are given in C83 M82 and S88","acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2064","O=C(O)CCl","InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",2.845,15,"Equation given for this variation","C2, R1e","Reliable","S89","Thermodynamic quantities are derived from the results"," Other values are given in C83 M82 and S88","acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2064","O=C(O)CCl","InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",2.9,35,"Equation given for this variation","C2, R1e","Reliable","S89","Thermodynamic quantities are derived from the results"," Other values are given in C83 M82 and S88","acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2064","O=C(O)CCl","InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",2.955,50,"Equation given for this variation","C2, R1e","Reliable","S89","Thermodynamic quantities are derived from the results"," Other values are given in C83 M82 and S88","acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2064","O=C(O)CCl","InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",3.004,60,"Equation given for this variation","C2, R1e","Reliable","S89","Thermodynamic quantities are derived from the results"," Other values are given in C83 M82 and S88","acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2064","O=C(O)CCl","InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",3.062,75,"Equation given for this variation","C2, R1e","Reliable","S89","Thermodynamic quantities are derived from the results"," Other values are given in C83 M82 and S88","acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2064","O=C(O)CCl","InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",3.134,90,"Equation given for this variation","C2, R1e","Reliable","S89","Thermodynamic quantities are derived from the results"," Other values are given in C83 M82 and S88","acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2065","O=C(O)CBr","InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",2.92,25,"I<0.07","O3","Approximate","B51",,,"acetic acid, bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2065","O=C(O)CBr","InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",3.46,25,"Based on pK=5.28 for acetic acid in D2O","O3","Approximate","B51",,,"acetic acid, bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant2065","O=C(O)CBr","InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",2.93,40,"Based on pK=5.28 for acetic acid in D2O","E3bg","Approximate","C50",,,"acetic acid, bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"D2O" +"serjeant2065","O=C(O)CBr","InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",2.901,25,"Based on pK=5.28 for acetic acid in D2O",,,"S88",,,"acetic acid, bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"D2O" +"serjeant2066","O=C(O)CI","InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",3.124,10,,"E3bg","Approximate","C50",,,"acetic acid, iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2066","O=C(O)CI","InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",3.211,40,,"E3bg","Approximate","C50",,,"acetic acid, iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2066","O=C(O)CI","InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",3.19,25,"I<0.07","O3","Approximate","B51",,,"acetic acid, iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2066","O=C(O)CI","InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",3.61,25,"Based on pK=5.28 for acetic acid in D2O","O3","Approximate","B51",,,"acetic acid, iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant2066","O=C(O)CI","InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",3.174,25,"Based on pK=5.28 for acetic acid in D2O",,,"S88",,,"acetic acid, iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"D2O" +"serjeant2067","O=C(O)CF","InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",2.72,25,"I<0.07","O3","Approximate","B51",,,"acetic acid, fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2067","O=C(O)CF","InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",3.13,25,"Based on pK=5.28 for acetic acid in D2O","O3","Approximate","B51",,,"acetic acid, fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant2067","O=C(O)CF","InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)","pKa1",2.584,25,"Based on pK=5.28 for acetic acid in D2O",,,"S88",,,"acetic acid, fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"D2O" +"serjeant2068","O=C(O)C[N+](=O)[O-]","InChI=1S/C2H3NO4/c4-2(5)1-3(6)7/h1H2,(H,4,5)","pKaH1",1.48,23.5,"C=0.01, I=0.1, concentration constant +Concentration corrected for decarboxylation","O5","Uncertain","F15",,,"acetic acid, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2068","O=C(O)C[N+](=O)[O-]","InChI=1S/C2H3NO4/c4-2(5)1-3(6)7/h1H2,(H,4,5)","pKa1",8.9,23.5,"C=0.0001, I=0.1, concentration constant","O5","Approximate","F15",,,"acetic acid, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","23.5 (assumed)", +"serjeant2069","O=C(O)CO[N+](=O)[O-]","InChI=1S/C2H3NO5/c4-2(5)1-8-3(6)7/h1H2,(H,4,5)","pKa1",2.26,"not_stated","C=0.025","E3bg","Uncertain","M9",,,"acetic acid, nitrooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2070","NC(=O)C([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C2H3N3O5/c3-1(6)2(4(7)8)5(9)10/h2H,(H2,3,6)","pKa1",1.3,20,"In HClO4 solutions, Ho scale","O6","Uncertain","T58a",,,"acetamide, 2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant2071","OCC(Cl)Cl","InChI=1S/C2H4Cl2O/c3-2(4)1-5/h2,5H,1H2","pKa1",12.89,25,,"C3","Approximate","B8",,,"ethanol, 2,2-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2072","CC(=O)S","InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)","pKa1",3.62,25,"C=0.0008 Heat of ionization=0.56 kcal/mole","O5","Approximate","I20",,,"Ethanethioic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2073","COC(=S)S","InChI=1S/C2H4OS2/c1-3-2(4)5/h1H3,(H,4,5)","pKa1",1.55,"not_stated","Extrapolated to zero time","O5","Uncertain","Z2",,,"methanedithioic acid, methoxy-","['manual_inconsistent']",1,"Xanthic acid methyl","serjeant",,"A",, +"serjeant2073","COC(=S)S","InChI=1S/C2H4OS2/c1-3-2(4)5/h1H3,(H,4,5)","pKa1",2.29,0,"Extrapolated to zero time","E3d",,"G5",,,"methanedithioic acid, methoxy-","['manual_inconsistent']",1,"Xanthic acid methyl","serjeant",,"A",, +"serjeant2073a","CC(N=O)=NO","InChI=1S/C2H4N2O2/c1-2(3-5)4-6/h5H,1H3","pKa1",5.8,21,"I=0.3","O5","Uncertain","A74",,,"ethanal oxime, 1-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2074","ON=CC=NO","InChI=1S/C2H4N2O2/c5-3-1-2-4-6/h1-2,5-6H","pKa1",8.88,25,,"E3bg","Uncertain","B10",,,"Ethanedial dioxime","['manual_inconsistent']",1,"Glyoxime","serjeant",,"A",, +"serjeant2074","ON=CC=NO","InChI=1S/C2H4N2O2/c5-3-1-2-4-6/h1-2,5-6H","pKa1",9.1,25,"Unstable in aqueous solultion","O5","Uncertain","U10",,,"Ethanedial dioxime","['manual_inconsistent']",1,"Glyoxime","serjeant",,"A",, +"serjeant2074","ON=CC=NO","InChI=1S/C2H4N2O2/c5-3-1-2-4-6/h1-2,5-6H","pKa1",9.05,25,"Unstable in aqueous solultion","E3bg","Uncertain","U10",,,"Ethanedial dioxime","['manual_inconsistent']",1,"Glyoxime","serjeant",,"A",, +"serjeant2075","O=C(O)CS","InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)","pKa1",3.42,0,"I=0.1 (KCl), concentration constants","E3bg","Approximate","L30",," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thioglycolic acid","serjeant",,"A",, +"serjeant2075","O=C(O)CS","InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)","pKa2",10.48,0,"I=0.1 (KCl), concentration constants","E3bg","Approximate","L30",," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thioglycolic acid","serjeant",,"A",, +"serjeant2075","O=C(O)CS","InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)","pKa1",3.55,15,"I=0.1 (KCl), concentration constants","E3bg","Approximate","L30",," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thioglycolic acid","serjeant",,"A",, +"serjeant2075","O=C(O)CS","InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)","pKa2",10.35,15,"I=0.1 (KCl), concentration constants","E3bg","Approximate","L30",," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thioglycolic acid","serjeant",,"A",, +"serjeant2075","O=C(O)CS","InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)","pKa1",3.59,35,"I=0.1 (KCl), concentration constants","E3bg","Approximate","L30",," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thioglycolic acid","serjeant",,"A",, +"serjeant2075","O=C(O)CS","InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)","pKa2",10.07,35,"I=0.1 (KCl), concentration constants","E3bg","Approximate","L30",," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thioglycolic acid","serjeant",,"A",, +"serjeant2075","O=C(O)CS","InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)","pKa1",3.66,40,"I=0.1 (KCl), concentration constants","E3bg","Approximate","L30",," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thioglycolic acid","serjeant",,"A",, +"serjeant2075","O=C(O)CS","InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)","pKa2",9.95,40,"I=0.1 (KCl), concentration constants","E3bg","Approximate","L30",," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thioglycolic acid","serjeant",,"A",, +"serjeant2075","O=C(O)CS","InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)","pKa1",3.581,25,"C=0.001, I=0.1(KNO2), concentration constant","E3bg","Approximate","P40",," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thioglycolic acid","serjeant",,"A",, +"serjeant2075","O=C(O)CS","InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)","pKa1",3.55,30,"I=0.1 (KCl), mixed constant","E3bg","Approximate","C23",," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thioglycolic acid","serjeant",,"A",, +"serjeant2075","O=C(O)CS","InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)","pKa1",3.677,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","M127",," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thioglycolic acid","serjeant",,"A",, +"serjeant2075","O=C(O)CS","InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)","pKa2",10.55,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","M127",," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thioglycolic acid","serjeant",,"A",, +"serjeant2075","O=C(O)CS","InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)","pKa1",3.52,20,"I=0.1(NaClO4), mixed constants","E3bg","Approximate","P32",," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thioglycolic acid","serjeant",,"A",, +"serjeant2075","O=C(O)CS","InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)","pKa2",10.2,20,"I=0.1(NaClO4), mixed constants","E3bg","Approximate","P32",," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thioglycolic acid","serjeant",,"A",, +"serjeant2075","O=C(O)CS","InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)","pKa1",3.55,25,"C=0.01, I=0.1(KCl), mixed constants","E3bg","Approximate","L75",," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thioglycolic acid","serjeant",,"A",, +"serjeant2075","O=C(O)CS","InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)","pKa2",10.22,25,"C=0.01, I=0.1(KCl), mixed constants","E3bg","Approximate","L75",," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thioglycolic acid","serjeant",,"A",, +"serjeant2075","O=C(O)CS","InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)","pKa1",3.6,60,"C=0.01, I=0.1(KCl), mixed constants","E3bg","Approximate","L75",," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thioglycolic acid","serjeant",,"A",, +"serjeant2075","O=C(O)CS","InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)","pKa2",9.74,60,"C=0.01, I=0.1(KCl), mixed constants","E3bg","Approximate","L75",," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thioglycolic acid","serjeant",,"A",, +"serjeant2075","O=C(O)CS","InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)","pKa1",3.42,25,"I=0.1 (KCl), concentration constants","E3bg","Approximate","L24",," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thioglycolic acid","serjeant",,"A",, +"serjeant2075","O=C(O)CS","InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)","pKa2",10.2,25,"I=0.1 (KCl), concentration constants","E3bg","Approximate","L24",," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thioglycolic acid","serjeant",,"A",, +"serjeant2077","NC(=O)C[N+](=O)[O-]","InChI=1S/C2H4N2O3/c3-2(5)1-4(6)7/h1H2,(H2,3,5)","pKa1",5.18,25,"I=0.06","O5","Approximate","A7","Thermodynamic quantities are derived from the results",,"acetamide, 2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2077","NC(=O)C[N+](=O)[O-]","InChI=1S/C2H4N2O3/c3-2(5)1-4(6)7/h1H2,(H2,3,5)","pKa1",5.15,40,"I=0.06","O5","Approximate","A7","Thermodynamic quantities are derived from the results",,"acetamide, 2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2078","CC(=NO)[N+](=O)[O-]","InChI=1S/C2H4N2O3/c1-2(3-5)4(6)7/h5H,1H3","pKa1",7.4,21,"I=0.3","O5","Uncertain","A74",,,"ethanal oxime, 1-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2079","CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3","pKa1",5.3,20,,"O5","Approximate","T58a",,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2079","CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3","pKa1",5.21,20,,"O5",,"S83",,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2079","CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3","pKa1",5.13,25,"I=0.05 (phthalate buffers) +mixed constant","O5","Approximate","S77",,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2079","CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3","pKa1",5.28,25,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 minutes. +Microscopic constants are also given","E3bg","Approximate","B45",,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2079","CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3","pKa1",5.38,5,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 minutes. +Microscopic constants are also given","O5","Approximate","N39","Thermodynamic quantities are derived from the results",,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2079","CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3","pKa1",5.21,20,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 minutes. +Microscopic constants are also given","O5","Approximate","N39","Thermodynamic quantities are derived from the results",,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2079","CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3","pKa1",5.06,40,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 minutes. +Microscopic constants are also given","O5","Approximate","N39","Thermodynamic quantities are derived from the results",,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2079","CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3","pKa1",4.91,50,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 minutes. +Microscopic constants are also given","O5","Approximate","N39","Thermodynamic quantities are derived from the results",,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2079","CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3","pKa1",5.25,9.6,"Mixed constant","O5","Uncertain","H5",,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2079","CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3","pKa1",5.13,25.1,"Mixed constant","O5","Uncertain","H5",,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2080","O=C(NO)C(=O)NO","InChI=1S/C2H4N2O4/c5-1(3-7)2(6)4-8/h7-8H,(H,3,5)(H,4,6)","pKa1",6.97,20,"I=0.005-0.01","E3bg","Approximate","M98",,,"Ethanedihydroxamic acid","['manual_inconsistent']",1,"Oxalodihydroxamic acid","serjeant",,"A",, +"serjeant2080","O=C(NO)C(=O)NO","InChI=1S/C2H4N2O4/c5-1(3-7)2(6)4-8/h7-8H,(H,3,5)(H,4,6)","pKa2",9,20,"I=0.005-0.01","E3bg","Approximate","M98",,,"Ethanedihydroxamic acid","['manual_inconsistent']",1,"Oxalodihydroxamic acid","serjeant",,"A",, +"serjeant2080","O=C(NO)C(=O)NO","InChI=1S/C2H4N2O4/c5-1(3-7)2(6)4-8/h7-8H,(H,3,5)(H,4,6)","pKa1",6.55,30,"C=0.002, I=0.1(NaClO4), concentration constants","E3bg","Uncertain","D62",,,"Ethanedihydroxamic acid","['manual_inconsistent']",1,"Oxalodihydroxamic acid","serjeant",,"A",, +"serjeant2080","O=C(NO)C(=O)NO","InChI=1S/C2H4N2O4/c5-1(3-7)2(6)4-8/h7-8H,(H,3,5)(H,4,6)","pKa2",8.63,30,"C=0.002, I=0.1(NaClO4), concentration constants","E3bg","Uncertain","D62",,,"Ethanedihydroxamic acid","['manual_inconsistent']",1,"Oxalodihydroxamic acid","serjeant",,"A",, +"serjeant2080","O=C(NO)C(=O)NO","InChI=1S/C2H4N2O4/c5-1(3-7)2(6)4-8/h7-8H,(H,3,5)(H,4,6)","pKa1",6.9,30.5,"C=0.001, I=0.1(KNO3), mixed constant","E3d","Uncertain","S137",,,"Ethanedihydroxamic acid","['manual_inconsistent']",1,"Oxalodihydroxamic acid","serjeant",,"A",, +"serjeant2082","O=[N+]([O-])C(CO)[N+](=O)[O-]","InChI=1S/C2H4N2O5/c5-1-2(3(6)7)4(8)9/h2,5H,1H2","pKa1",4.24,20,,"O5","Approximate","T58a",,,"ethanol, 2,2-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2083","O=C(O)CS(=O)(=O)O","InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)","pKa2",4.2,25,"C=0.002, I=0.011, mixed constant","E3bg","Approximate","B58",,,"acetic acid, sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2083","O=C(O)CS(=O)(=O)O","InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)","pKa2",4.07,"not_stated","C=0.002, I=0.011, mixed constant","E","Uncertain","B21",,,"acetic acid, sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2084","NC(=S)C(N)=S","InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)","pKa1",10.9,"not_stated",,"E3bg","Uncertain","Y1",,,"Ethanebis(thioamide)","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Rubeanic acid","serjeant",,"A",, +"serjeant2085","OCCCl","InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2","pKa1",14.31,25,"(in H2O)","C3","Uncertain","B8",,,"ethanol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2085","OCCCl","InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2","pKa1",14.99,25,"(in 99.5% D2O)","C3","Uncertain","B8",,,"ethanol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"D2O" +"serjeant2086","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.33,25,"I=0.2(NaClO4), concentration constants","E3bg","Approximate","C44",," Other values in L27 P28 S109 and T23","acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glycine","serjeant",,"AH",, +"serjeant2086","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.6,25,"I=0.2(NaClO4), concentration constants","E3bg","Approximate","C44",," Other values in L27 P28 S109 and T23","acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glycine","serjeant",,"A",, +"serjeant2086","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.78,10,"I=0.65 mixed constants","E3bg","Approximate","L31",," Other values in L27 P28 S109 and T23","acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glycine","serjeant",,"AH",, +"serjeant2086","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",10.1,10,"I=0.65 mixed constants","E3bg","Approximate","L31",," Other values in L27 P28 S109 and T23","acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glycine","serjeant",,"A",, +"serjeant2086","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.46,25,"I=0.65 mixed constants","E3bg","Approximate","L31",," Other values in L27 P28 S109 and T23","acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glycine","serjeant",,"AH",, +"serjeant2086","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.7,25,"I=0.65 mixed constants","E3bg","Approximate","L31",," Other values in L27 P28 S109 and T23","acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glycine","serjeant",,"A",, +"serjeant2086","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.23,40,"I=0.65 mixed constants","E3bg","Approximate","L31",," Other values in L27 P28 S109 and T23","acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glycine","serjeant",,"AH",, +"serjeant2086","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.28,40,"I=0.65 mixed constants","E3bg","Approximate","L31",," Other values in L27 P28 S109 and T23","acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glycine","serjeant",,"A",, +"serjeant2086","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKaH1",2.48,25,"I=1.0(KCl), mixed constant","E3bg","Approximate","S18",," Other values in L27 P28 S109 and T23","acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glycine","serjeant",,"AH",, +"serjeant2086","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",10.25,0.35,"I=0.09(KCl), concentration constant","E3bg","Approximate","M125","Thermodynamic quantities are derived from the results"," Other values in L27 P28 S109 and T23","acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glycine","serjeant",,"A",, +"serjeant2086","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.44,30,"I=0.09(KCl), concentration constant","E3bg","Approximate","M125","Thermodynamic quantities are derived from the results"," Other values in L27 P28 S109 and T23","acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glycine","serjeant",,"A",, +"serjeant2086","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9,48.8,"I=0.09(KCl), concentration constant","E3bg","Approximate","M125","Thermodynamic quantities are derived from the results"," Other values in L27 P28 S109 and T23","acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glycine","serjeant",,"A",, +"serjeant2086","NCC(=O)O","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","pKa1",9.53,30,"I=0.1(KCl), mixed constant","E3bg","Approximate","C23",," Other values in L27 P28 S109 and T23","acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glycine","serjeant",,"A",, +"serjeant2087","CC(=O)NO","InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)","pKa1",8.7,25,"C=0.02 I=0.1(KCl), mixed constant","E3bg","Uncertain","M66",,,"Acetohydroxamic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25(?)", +"serjeant2087","CC(=O)NO","InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)","pKa1",9.4,20,"C=0.01","E3d","Uncertain","W39",,,"Acetohydroxamic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2088","CC[N+](=O)[O-]","InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3","pKa1",8.6,25,,"E3bg","Approximate","W22",,,"ethane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2088","CC[N+](=O)[O-]","InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3","pKa1",8.49,18,"C=0.003-0.007, mixed constant","E3bg","Approximate","T67",,,"ethane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2088","CC[N+](=O)[O-]","InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3","pKa1",8.46,25,"pH equilibrium requires ca 5 min","E3bg","Approximate","T67",,,"ethane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2088","CC[N+](=O)[O-]","InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3","pKa1",8.44,30,"pH equilibrium requires ca 5 min","E3bg","Approximate","T67",,,"ethane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2089","NC(=O)NC(N)=O","InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)","pKa1",13.2,,,"O5","Uncertain","H43",,,"Biuret","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2090","CC(=O)OP(=O)(O)O","InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)","pKa1",1.2,21,,"E3bg","Uncertain","L54",,,"Acetyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2090","CC(=O)OP(=O)(O)O","InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)","pKa2",4.9,21,,"E3bg","Uncertain","L54",,,"Acetyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2091","CC(N)=S","InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)","pKa1",13.4,25,,"O7","Uncertain","E5",,,"Ethanethioamide","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thioacetamide","serjeant",,"A",, +"serjeant2092","CNC(=S)S","InChI=1S/C2H5NS2/c1-3-2(4)5/h1H3,(H2,3,4,5)","pKa1",2.89,25,,"KIN","Uncertain","M79",,,"methanedithioic acid, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, methyl","serjeant",,"A",, +"serjeant2093","NC(=S)NC(N)=S","InChI=1S/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)","pKa1",9.09,20,"C=0.001, I=0.1(KNO2), mixed constants","E3bg","Uncertain","U12",,,"Dithiobiuret","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2093","NC(=S)NC(N)=S","InChI=1S/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)","pKa2",10.43,20,"C=0.001, I=0.1(KNO2), mixed constants","E3bg","Uncertain","U12",,,"Dithiobiuret","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2094","CC(=O)NN","InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)","pKa1",3.24,25,"mixed constant(?)","E3bg","Uncertain","T43",,,"Acetohydrazide","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2094","CC(=O)NN","InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)","pK(NH)",13.04,25,"mixed constant(?)","O5","Uncertain","T43",,,"Acetohydrazide","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant2096","OCCS","InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2","pKa1",9.72,25,"C=0.00012 +Heat of ionization=6.21 kcal/mole","O5","Approximate","I20",,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2096","OCCS","InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2","pKa1",9.44,25,"I=0-1(NaCl)","E3bg","Approximate","A71",,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2096","OCCS","InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2","pKa1",9.48,20,"I=0-1(NaCl)","O5","Approximate","D8",,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2096","OCCS","InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2","pKa1",9.32,30,"I=0-1(NaCl)","O5","Approximate","D8",,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2096","OCCS","InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2","pKa1",9.17,40,"I=0-1(NaCl)","O5","Approximate","D8",,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2096","OCCS","InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2","pKa1",9.43,25,"I=0-1(NaCl)","E3bg","Approximate","K58",,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2097","NCC(=O)NO","InChI=1S/C2H6N2O2/c3-1-2(5)4-6/h6H,1,3H2,(H,4,5)","pKa1",7.35,25,"C=0.02, I=0.1(KCl), mixed constant","E3bg","Uncertain","M66",,,"acetohydroxamic acid, amino-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","25(?)", +"serjeant2097","NCC(=O)NO","InChI=1S/C2H6N2O2/c3-1-2(5)4-6/h6H,1,3H2,(H,4,5)","pKa1",7.7,"not_stated","I=0.2(NaCl)","E3bg","Uncertain","C72",,,"acetohydroxamic acid, amino-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2097","NCC(=O)NO","InChI=1S/C2H6N2O2/c3-1-2(5)4-6/h6H,1,3H2,(H,4,5)","pKa1",7.4,25,"C=0.01 I=0.1(KCl), mixed constant","E3bg","Approximate","G38",,,"acetohydroxamic acid, amino-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2098","NC(=NO)C(N)=NO","InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)","pKaH1",2.95,20,,"E3bg/O5","Uncertain","W18",,,"Ethanediamide dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"AH",, +"serjeant2098","NC(=NO)C(N)=NO","InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)","pKa1",11.37,20,,"E3bg/O5","Uncertain","W18",,,"Ethanediamide dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2098","NC(=NO)C(N)=NO","InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)","pKa1",10.62,26,,"E3bg","Uncertain","U11",,,"Ethanediamide dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2099","O=S(=O)(O)CCS","InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)","pKa2",9.53,20,,"E3bg","Uncertain","D8",,,"ethanesulfonic acid, 2-mercapto-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2099","O=S(=O)(O)CCS","InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)","pKa2",9.08,20,,"O5","Uncertain","D8",,,"ethanesulfonic acid, 2-mercapto-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2100","CP(C)(=O)O","InChI=1S/C2H7O2P/c1-5(2,3)4/h1-2H3,(H,3,4)","pKa1",3.13,"not_stated","C=0.005, I=0.025, mixed constant, 7% ethanol","E3bg","Uncertain","M57",,,"phosphinic acid, dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant2101","C[As](C)(=O)O","InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)","pKa1",6.15,25,"C=0.05, I=1.0(KCl), mixed constant","E3bg","Uncertain","S19",,,"arsinic acid, dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Cacodylic acid","serjeant",,"A",, +"serjeant2102","CCP(=O)(O)O","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","pKa2",7.6,25,"C=0.05, I=1.0(KCl), mixed constant","E3bg","Uncertain","S19",,,"Ethylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2102","CCP(=O)(O)O","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","pKa1",2.45,"not_stated","C=0.02","E3bg","Uncertain","C38",,,"Ethylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2102","CCP(=O)(O)O","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","pKa2",7.85,"not_stated","C=0.02","E3bg","Uncertain","C38",,,"Ethylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2103","CC[As](=O)(O)O","InChI=1S/C2H7AsO3/c1-2-3(4,5)6/h2H2,1H3,(H2,4,5,6)","pKa1",4.72,"not_stated","Mixed constants","E3bg","Uncertain","C42",,,"Ethylarsonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2103","CC[As](=O)(O)O","InChI=1S/C2H7AsO3/c1-2-3(4,5)6/h2H2,1H3,(H2,4,5,6)","pKa2",8,"not_stated","Mixed constants","E3bg","Uncertain","C42",,,"Ethylarsonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2104","COP(=O)(O)OC","InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)","pKa1",1.22,20,"Concentration constant","E3bg","Uncertain","A15",,,"Dimethyl hydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2104","COP(=O)(O)OC","InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)","pKa1",1.25,20,"7% ethanol","E",,"K3",,,"Dimethyl hydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"7% ethanol" +"serjeant2104","COP(=O)(O)OC","InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)","pKa1",1.29,25,"m=0.04, mixed constant","E3bg","Uncertain","K67",,,"Dimethyl hydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2104","COP(=O)(O)OC","InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)","pKa1",1.25,"not_stated","C=0.005, I=0.025, mixed constant, 7% ethanol","E3bg","Uncertain","M57",,,"Dimethyl hydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"7% ethanol" +"serjeant2105","CCOP(=O)(O)O","InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)","pKa1",1.6,25,"m=0.035, mixed constants","E3bg","Uncertain","K67",,,"Ethyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2105","CCOP(=O)(O)O","InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)","pKa2",6.62,25,"m=0.035, mixed constants","E3bg","Uncertain","K67",,,"Ethyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2106","NCCS","InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2","pKaH1",8.19,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2106","NCCS","InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2","pKa1",10.75,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2106","NCCS","InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2","pKaH1",8.19,25,"C=0.001, I=0.1(KNO3), concentration constants","E3bg","Approximate","T59",,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2106","NCCS","InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2","pKa1",10.73,25,"C=0.001, I=0.1(KNO3), concentration constants","E3bg","Approximate","T59",,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2106","NCCS","InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2","pKaH1",8.35,23,"C=0.002","O5","Approximate","B59",,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2106","NCCS","InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2","pKaH1",8.23,25,"C=0.00015, heat of ionization=7.43 kcal/mole","O5","Approximate","I20",,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2107","CC(P(=O)(O)O)P(=O)(O)O","InChI=1S/C2H8O6P2/c1-2(9(3,4)5)10(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)","pKa2",3.14,25,"C=0.005, I=0.032-0.25","E3bg","Uncertain","G36",,,"1,1-Ethylidenediphosphonic acid","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2107","CC(P(=O)(O)O)P(=O)(O)O","InChI=1S/C2H8O6P2/c1-2(9(3,4)5)10(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)","pKa3",7.49,25,"C=0.005, I=0.032-0.25","E3bg","Approximate","G36",,,"1,1-Ethylidenediphosphonic acid","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A","25 (assumed)", +"serjeant2107","CC(P(=O)(O)O)P(=O)(O)O","InChI=1S/C2H8O6P2/c1-2(9(3,4)5)10(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)","pKa4",11.97,25,"C=0.005, I=0.032-0.25","E3bg","Approximate","G36",,,"1,1-Ethylidenediphosphonic acid","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A","25 (assumed)", +"serjeant2107","CC(P(=O)(O)O)P(=O)(O)O","InChI=1S/C2H8O6P2/c1-2(9(3,4)5)10(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)","pKa2",2.66,25,"I=0.5[(CH3)4NCl] concentration constants","E3bg","Approximate","C17",,,"1,1-Ethylidenediphosphonic acid","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2107","CC(P(=O)(O)O)P(=O)(O)O","InChI=1S/C2H8O6P2/c1-2(9(3,4)5)10(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)","pKa3",7.18,25,"I=0.5[(CH3)4NCl] concentration constants","E3bg","Approximate","C17",,,"1,1-Ethylidenediphosphonic acid","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2107","CC(P(=O)(O)O)P(=O)(O)O","InChI=1S/C2H8O6P2/c1-2(9(3,4)5)10(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)","pKa4",11.54,25,"I=0.5[(CH3)4NCl] concentration constants","E3bg","Approximate","C17",,,"1,1-Ethylidenediphosphonic acid","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2108","O=P(O)(O)CCP(=O)(O)O","InChI=1S/C2H8O6P2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H2,3,4,5)(H2,6,7,8)","pKa1",1.5,,"I=0.1-1.0[(CH3)4NBr]. Average of values at 25, 37, and 50 deg. C","E3bg","Uncertain","I6",,,"1,2-Ethylenediphosphonic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2108","O=P(O)(O)CCP(=O)(O)O","InChI=1S/C2H8O6P2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H2,3,4,5)(H2,6,7,8)","pKa2",3.18,,"I=0.1-1.0[(CH3)4NBr]. Average of values at 25, 37, and 50 deg. C","E3bg","Uncertain","I6",,,"1,2-Ethylenediphosphonic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2108","O=P(O)(O)CCP(=O)(O)O","InChI=1S/C2H8O6P2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H2,3,4,5)(H2,6,7,8)","pKa3",7.62,,"I=0.1-1.0[(CH3)4NBr]. Average of values at 25, 37, and 50 deg. C","E3bg","Uncertain","I6",,,"1,2-Ethylenediphosphonic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2108","O=P(O)(O)CCP(=O)(O)O","InChI=1S/C2H8O6P2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H2,3,4,5)(H2,6,7,8)","pKa4",9.28,,"I=0.1-1.0[(CH3)4NBr]. Average of values at 25, 37, and 50 deg. C","E3bg","Uncertain","I6",,,"1,2-Ethylenediphosphonic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2109","CC(O)(P(=O)(O)O)P(=O)(O)O","InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)","pKa1",1.7,25,"I=0.1 (KCl)","E3bg, R3f","Uncertain","K4",,,"1,1-Ethylidenediphosphonic acid, 1-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2109","CC(O)(P(=O)(O)O)P(=O)(O)O","InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)","pKa2",2.47,25,"I=0.1 (KCl)","E3bg, R3f","Uncertain","K4",,,"1,1-Ethylidenediphosphonic acid, 1-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2109","CC(O)(P(=O)(O)O)P(=O)(O)O","InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)","pKa3",7.28,25,"I=0.1 (KCl)","E3bg, R3f","Uncertain","K4",,,"1,1-Ethylidenediphosphonic acid, 1-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2109","CC(O)(P(=O)(O)O)P(=O)(O)O","InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)","pKa4",10.29,25,"I=0.1 (KCl)","E3bg, R3f","Uncertain","K4",,,"1,1-Ethylidenediphosphonic acid, 1-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2109","CC(O)(P(=O)(O)O)P(=O)(O)O","InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)","pKa5",11.13,25,"I=0.1 (KCl)","E3bg, R3f","Uncertain","K4",,,"1,1-Ethylidenediphosphonic acid, 1-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2111","ON(C(F)(F)F)C(F)(F)F","InChI=1S/C2HF6NO/c3-1(4,5)9(10)2(6,7)8/h10H","pKa1",8.82,,"No details","E3bg","Uncertain","B187",,,"N,N-Bis(trifluoromethyl)hydroxylamine","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2112","O=[N+]([O-])C(F)C(F)(F)F","InChI=1S/C2HF4NO2/c3-1(7(8)9)2(4,5)6/h1H","pKa1",9.1,,"not stated","E3bg","Uncertain","K39",,,"1,2,2,2-tetrafluoro- Nitroethane,","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant2113","O=C(O)C(F)(F)Cl","InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.46,25,"From pH measurements on the acid, C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2113","O=C(O)C(F)(F)Cl","InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.42,15,"From pH measurements on the acid, C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2113","O=C(O)C(F)(F)Cl","InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.46,20,"From pH measurements on the acid, C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2113","O=C(O)C(F)(F)Cl","InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.48,30,"From pH measurements on the acid, C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2113","O=C(O)C(F)(F)Cl","InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.49,35,"From pH measurements on the acid, C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2113","O=C(O)C(F)(F)Cl","InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.51,40,"From pH measurements on the acid, C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2113","O=C(O)C(F)(F)Cl","InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.54,45,"From pH measurements on the acid, C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2113","O=C(O)C(F)(F)Cl","InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)","pKa1",0.56,50,"From pH measurements on the acid, C=0.1","E3ag","Approximate","K69","Thermodynamic quantities are derived from the results",,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2114","O=[As](O)(C(F)(F)F)C(F)(F)F","InChI=1S/C2HAsF6O2/c4-1(5,6)3(10,11)2(7,8)9/h(H,10,11)","pKa1",1.42,25,"C=0.025-0.05","C2, R1a","Approximate","E15",,,"arsinic acid, bis(trifluoromethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2115","ON=CC(F)(F)F","InChI=1S/C2H2F3NO/c3-2(4,5)1-6-7/h1,7H","pKa1",8.9,25,,"E3bg","Uncertain","D65",,,"ethanal oxime, 2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2116","O=[N+]([O-])CC(F)(F)F","InChI=1S/C2H2F3NO2/c3-2(4,5)1-6(7)8/h1H2","pKa1",7.4,"not_stated","pH corrected graphically to zero time","E3bg","Uncertain","K39",,,"ethane, 1,1,1-trifluoro-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2117","ON=C(Cl)C(Cl)=NO","InChI=1S/C2H2Cl2N2O2/c3-1(5-7)2(4)6-8/h7-8H","pKa1",2.95,25,,"E3bg","Uncertain","U10",,,"ethanedial dioxime, 1,2-dichloro-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2119","ON=CC(Cl)=NO","InChI=1S/C2H3ClN2O2/c3-2(5-7)1-4-6/h1,6-7H","pK(amphi-form)",8.35,25,"(Unstable in aqueous solution)","E3bg","Uncertain","U10",,,"1-chloro- Ethanedial dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"other",,"aqueous" +"serjeant2119","ON=CC(Cl)=NO","InChI=1S/C2H3ClN2O2/c3-2(5-7)1-4-6/h1,6-7H","pK(anti-form)",3.4,25,"(Unstable in aqueous solution)","E3bg","Uncertain","U10",,,"1-chloro- Ethanedial dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"other","25 (assumed)","aqueous" +"serjeant2119","ON=CC(Cl)=NO","InChI=1S/C2H3ClN2O2/c3-2(5-7)1-4-6/h1,6-7H","pK(amphi-form)",8.13,25,"(Unstable in aqueous solution)","O5","Uncertain","U10",,,"1-chloro- Ethanedial dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"other","25 (assumed)","aqueous" +"serjeant2119","ON=CC(Cl)=NO","InChI=1S/C2H3ClN2O2/c3-2(5-7)1-4-6/h1,6-7H","pK(anti-form)",3.92,25,"(Unstable in aqueous solution)","O5","Uncertain","U10",,,"1-chloro- Ethanedial dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"other","25 (assumed)","aqueous" +"serjeant2120","NC(=O)C(Cl)[N+](=O)[O-]","InChI=1S/C2H3ClN2O3/c3-1(2(4)6)5(7)8/h1H,(H2,4,6)","pKa1",3.5,25,"I=0.06","O5","Approximate","A7","Thermodynamic quantities are derived from the results",,"acetamide, 2-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2120","NC(=O)C(Cl)[N+](=O)[O-]","InChI=1S/C2H3ClN2O3/c3-1(2(4)6)5(7)8/h1H,(H2,4,6)","pKa1",3.56,40,"I=0.06","O5","Approximate","A7","Thermodynamic quantities are derived from the results",,"acetamide, 2-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2121","NC(=O)C(F)[N+](=O)[O-]","InChI=1S/C2H3FN2O3/c3-1(2(4)6)5(7)8/h1H,(H2,4,6)","pKa1",5.89,25,"I=0.06","O5","Approximate","A7","Thermodynamic quantities are derived from the results",,"acetamide, 2-fluoro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2121","NC(=O)C(F)[N+](=O)[O-]","InChI=1S/C2H3FN2O3/c3-1(2(4)6)5(7)8/h1H,(H2,4,6)","pKa1",5.82,40,"I=0.06","O5","Approximate","A7","Thermodynamic quantities are derived from the results",,"acetamide, 2-fluoro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2122","ONCC(F)(F)F","InChI=1S/C2H4F3NO/c3-2(4,5)1-6-7/h6-7H,1H2","pKa1",11.8,25,"Mixed constant","E3bg","Uncertain","K38",,,"N-Ethylhydroxylamine, 2,2,2-trifluoro-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2122","ONCC(F)(F)F","InChI=1S/C2H4F3NO/c3-2(4,5)1-6-7/h6-7H,1H2","pKa1",11.3,25,"Mixed constant","E3bg","Uncertain","D65",,,"N-Ethylhydroxylamine, 2,2,2-trifluoro-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2123","NC(=O)C(N)=S","InChI=1S/C2H4N2OS/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)","pKa1",11.42,25,"I=0.1(KCl), mixed constant (Values for I=0.02, 0.05, 0.25, 0.50, 1.00 are also given)","O5","Approximate","C13",,,"acetamide, 2-amino-2-thioxo-","['manual_inconsistent']",1,"Monothiooxamide","serjeant",,"A",, +"serjeant2123","NC(=O)C(N)=S","InChI=1S/C2H4N2OS/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)","pKa1",11.53,25,"I=0.1(KCl), mixed constant (Values for I=0.02, 0.05, 0.25, 0.50, 1.00 are also given)","O5, R4","Approximate","C13",,,"acetamide, 2-amino-2-thioxo-","['manual_inconsistent']",1,"Monothiooxamide","serjeant",,"A","25 (assumed)", +"serjeant2124","NCCS(=O)O","InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)","pKaH1",2.16,,,,,"C22",,,"ethanesulfinic acid, 2-amino-","['manual_inconsistent']",1,"Hypotaurine","serjeant",,"AH",, +"serjeant2124","NCCS(=O)O","InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)","pKa1",9.56,,,,,"C22",,,"ethanesulfinic acid, 2-amino-","['manual_inconsistent']",1,"Hypotaurine","serjeant",,"A",, +"serjeant2125","COP(=S)(S)OC","InChI=1S/C2H7O2PS2/c1-3-5(6,7)4-2/h1-2H3,(H,6,7)","pKa1",1.55,20,"C=0.005, 7% ethanol, mixed constant","E3bg","Uncertain","K5",,,"O,O-Dimethyl hydrogen phosphorodithioate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant2126","NCCS(=O)(=O)O","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","pKa1",9.07,20,"C=0.025, mixed constant","E3d","Uncertain","H17",,,"ethanesulfonic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Taurine","serjeant",,"A",, +"serjeant2127","COP(O)(=S)OC","InChI=1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)","pKa1",1.18,20,"7% ethanol","E",,"K3",,,"O,O-Dimethyl, O-hydrogen phosphorothioate-","['manual_no_smiles']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant2128","NCCP(=O)(O)O","InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)","pKaH1",2.45,"not_stated","C=0.02","E3bg","Uncertain","C38",,,"ethylphosphonic acid, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2128","NCCP(=O)(O)O","InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)","pKa1",7,"not_stated","C=0.02","E3bg","Uncertain","C38",,,"ethylphosphonic acid, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2128","NCCP(=O)(O)O","InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)","pKa2",10.8,"not_stated","C=0.02","E3bg","Uncertain","C38",,,"ethylphosphonic acid, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2129","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKa1",5.77,20,"I=0.1[(C3H7)4NI]","E3bg","Uncertain","H31",,,"ethyl dihydrogen phosphate, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"O-Phosphonoethanolamine","serjeant",,"A",, +"serjeant2129","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKa2",10.26,20,"I=0.1[(C3H7)4NI]","E3bg","Uncertain","H31",,,"ethyl dihydrogen phosphate, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"O-Phosphonoethanolamine","serjeant",,"A",, +"serjeant2129","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKa1",5.57,25,"I=0.15 (KCl), concentration constants","E3bg","Approximate","O24",,,"ethyl dihydrogen phosphate, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"O-Phosphonoethanolamine","serjeant",,"A",, +"serjeant2129","NCCOP(=O)(O)O","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)","pKa2",10.13,25,"I=0.15 (KCl), concentration constants","E3bg","Approximate","O24",,,"ethyl dihydrogen phosphate, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"O-Phosphonoethanolamine","serjeant",,"A",, +"serjeant2130","C#CC(=O)O","InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)","pKa1",1.84,25,"C=0.01, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"Propynoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Propiolic acid","serjeant",,"A",, +"serjeant2130","C#CC(=O)O","InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)","pKa1",1.887,25,"C=0.01, I=0.1(NaCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propynoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Propiolic acid","serjeant",,"A",, +"serjeant2130","C#CC(=O)O","InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)","pKa1",1.791,10,"C=0.01, I=0.1(NaCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propynoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Propiolic acid","serjeant",,"A",, +"serjeant2130","C#CC(=O)O","InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)","pKa1",1.867,15,"C=0.01, I=0.1(NaCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propynoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Propiolic acid","serjeant",,"A",, +"serjeant2130","C#CC(=O)O","InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)","pKa1",1.867,20,"C=0.01, I=0.1(NaCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propynoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Propiolic acid","serjeant",,"A",, +"serjeant2130","C#CC(=O)O","InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)","pKa1",1.936,30,"C=0.01, I=0.1(NaCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propynoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Propiolic acid","serjeant",,"A",, +"serjeant2130","C#CC(=O)O","InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)","pKa1",1.952,35,"C=0.01, I=0.1(NaCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propynoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Propiolic acid","serjeant",,"A",, +"serjeant2130","C#CC(=O)O","InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)","pKa1",1.963,40,"C=0.01, I=0.1(NaCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propynoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Propiolic acid","serjeant",,"A",, +"serjeant2130","C#CC(=O)O","InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)","pKa1",1.978,45,"C=0.01, I=0.1(NaCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propynoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Propiolic acid","serjeant",,"A",, +"serjeant2131","N#CCC#N","InChI=1S/C3H2N2/c4-2-1-3-5/h1H2","pKa1",11.19,25,,"E3bg","Uncertain","P18",,,"Propanedinitrile","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malononitrile","serjeant",,"A",, +"serjeant2131","N#CCC#N","InChI=1S/C3H2N2/c4-2-1-3-5/h1H2","pKa1",11.2,25,,"E3bg","Approximate","B118","Thermodynamic quantities are also given",,"Propanedinitrile","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malononitrile","serjeant",,"A",, +"serjeant2132","N#Cc1[nH]nnc1N","InChI=1S/C3H3N5/c4-1-2-3(5)7-8-6-2/h(H3,5,6,7,8)","pKa1",6.15,20,"C=0.00012","O5","Approximate","A41",,,"1,2,3-Triazole-5-carbonitrile, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2133","C#CCO","InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2","pKa1",13.55,25,,"C3","Uncertain","B8",,,"Prop-2-yn-1-ol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Propargyl alcohol","serjeant",,"A",, +"serjeant2134","CC(=O)C=O","InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3","pKa1",11,30,"C=0.01, I=0.1(KCl), mixed constant (pK of hydrate)","E3bg","Uncertain","E18",,,"propanal, 2-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2135","C=CC(=O)O","InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)","pKa1",4.25,25,"C=0.01","E3bg","Approximate","B112",,,"Propenoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acrylic acid","serjeant",,"A",, +"serjeant2135","C=CC(=O)O","InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)","pKa1",4.247,25,"C=0.01","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propenoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acrylic acid","serjeant",,"A",, +"serjeant2135","C=CC(=O)O","InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)","pKa1",4.267,15,"C=0.01","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propenoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acrylic acid","serjeant",,"A",, +"serjeant2135","C=CC(=O)O","InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)","pKa1",4.246,20,"C=0.01","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propenoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acrylic acid","serjeant",,"A",, +"serjeant2135","C=CC(=O)O","InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)","pKa1",4.25,30,"C=0.01","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propenoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acrylic acid","serjeant",,"A",, +"serjeant2135","C=CC(=O)O","InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)","pKa1",4.267,35,"C=0.01","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propenoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acrylic acid","serjeant",,"A",, +"serjeant2135","C=CC(=O)O","InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)","pKa1",4.301,40,"C=0.01","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propenoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acrylic acid","serjeant",,"A",, +"serjeant2135","C=CC(=O)O","InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)","pKa1",4.311,45,"C=0.01","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propenoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acrylic acid","serjeant",,"A",, +"serjeant2136","CC(=O)C(=O)O","InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)","pKa1",2.39,10,"I=0.65, mixed constant","E3bg","Approximate","L31",," Other value in L27","propanoic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pyruvic acid","serjeant",,"A",, +"serjeant2136","CC(=O)C(=O)O","InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)","pKa1",2.39,25,"I=0.65, mixed constant","E3bg","Approximate","L31",," Other value in L27","propanoic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pyruvic acid","serjeant",,"A",, +"serjeant2136","CC(=O)C(=O)O","InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)","pKa1",2.22,40,"I=0.65, mixed constant","E3bg","Approximate","L31",," Other value in L27","propanoic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pyruvic acid","serjeant",,"A",, +"serjeant2136","CC(=O)C(=O)O","InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)","pKa1",2.6,25,"I=0.65, mixed constant","E3bg","Uncertain","O8",," Other value in L27","propanoic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pyruvic acid","serjeant",,"A",, +"serjeant2136","CC(=O)C(=O)O","InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)","pKa1",2.105,25,"I=1.0(NaCl)","E3bg","Approximate","T3",," Other value in L27","propanoic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pyruvic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.847,25,"I=0.01","E1ch","Reliable","I27",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.696,25,"I=0.01","E1ch","Reliable","I27",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.847,25,"I=0.01","E1","Reliable","D11","Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results"," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.696,25,"I=0.01","E1","Reliable","D11","Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results"," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.8,35,"C~0.02, mixed constants","E3bg, R3f","Approximate","D60",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.6,35,"C~0.02, mixed constants","E3bg, R3f","Approximate","D60",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.61,25,"I=0.1(KNO3), concentration constants +pK2 is extrapolated value at C=0","E3bg, R3f","Approximate","P78",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.27,25,"I=0.1(KNO3), concentration constants +pK2 is extrapolated value at C=0","E3bg, R3f","Approximate","P78",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.87,25,"C=0.005, I=0.35","O3, R3d","Approximate","J19",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.7,25,"C=0.005, I=0.35","O3, R3d","Approximate","J19",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.3,20,"C=0.005 +Values are also given in mixed solvents","E3bg, R3a","Uncertain","D44",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.7,20,"C=0.005 +Values are also given in mixed solvents","E3bg, R3a","Uncertain","D44",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.87,25,"C=0.005 +Values are also given in mixed solvents","E3bg","Approximate","G23",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.69,25,"C=0.005 +Values are also given in mixed solvents","E3bg","Approximate","G23",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",,"D2O" +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",3.37,25,"C=0.005 +Values are also given in mixed solvents","E3bg","Approximate","G23",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A","25 (assumed)","D2O" +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",6.12,25,"C=0.005 +Values are also given in mixed solvents","E3bg","Approximate","G23",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A","25 (assumed)","D2O" +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",3.3,25,"C=0.02, I=0.11(NaCl) +pH of 0.01M DCl in 0.1 M NaCl taken as 1.70","E3bg","Approximate","L38",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",,"D2O" +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.882,5,"I=0.01","E1ch","Reliable","I27",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.869,10,"I=0.01","E1ch","Reliable","I27",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.857,15,"I=0.01","E1ch","Reliable","I27",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.851,20,"I=0.01","E1ch","Reliable","I27",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.849,30,"I=0.01","E1ch","Reliable","I27",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.855,35,"I=0.01","E1ch","Reliable","I27",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.863,40,"I=0.01","E1ch","Reliable","I27",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.876,45,"I=0.01","E1ch","Reliable","I27",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.663,5,"I=0.01","E1ch","Reliable","I27",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.666,10,"I=0.01","E1ch","Reliable","I27",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.673,15,"I=0.01","E1ch","Reliable","I27",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.683,20,"I=0.01","E1ch","Reliable","I27",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.71,30,"I=0.01","E1ch","Reliable","I27",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.729,35,"I=0.01","E1ch","Reliable","I27",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.751,40,"I=0.01","E1ch","Reliable","I27",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.774,45,"I=0.01","E1ch","Reliable","I27",," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.881,5,"I=0.01","E1","Reliable","D11","Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results"," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.867,10,"I=0.01","E1","Reliable","D11","Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results"," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.856,15,"I=0.01","E1","Reliable","D11","Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results"," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.849,20,"I=0.01","E1","Reliable","D11","Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results"," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.849,30,"I=0.01","E1","Reliable","D11","Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results"," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.855,35,"I=0.01","E1","Reliable","D11","Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results"," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.862,40,"I=0.01","E1","Reliable","D11","Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results"," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa1",2.875,45,"I=0.01","E1","Reliable","D11","Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results"," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.664,5,"I=0.01","E1","Reliable","D11","Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results"," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.666,10,"I=0.01","E1","Reliable","D11","Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results"," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.673,15,"I=0.01","E1","Reliable","D11","Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results"," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.683,20,"I=0.01","E1","Reliable","D11","Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results"," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.711,30,"I=0.01","E1","Reliable","D11","Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results"," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.73,35,"I=0.01","E1","Reliable","D11","Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results"," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.752,40,"I=0.01","E1","Reliable","D11","Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results"," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2137","O=C(O)CC(=O)O","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)","pKa2",5.775,45,"I=0.01","E1","Reliable","D11","Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results"," Other values in D33, L33, N3, N32, R5, W40, and Y12","Propanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malonic acid","serjeant",,"A",, +"serjeant2138","O=C(O)C(O)C(=O)O","InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)","pKa1",1.89,20,"C=0.025","E3bg","Uncertain","Z17",,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Tartronic acid","serjeant",,"A",, +"serjeant2138","O=C(O)C(O)C(=O)O","InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)","pKa2",4.28,20,"C=0.025","E3bg","Uncertain","Z17",,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Tartronic acid","serjeant",,"A",, +"serjeant2138","O=C(O)C(O)C(=O)O","InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)","pKa1",2.37,25,"C=0.025","E3bg","Uncertain","P19",,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Tartronic acid","serjeant",,"A",, +"serjeant2138","O=C(O)C(O)C(=O)O","InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)","pKa2",4.74,25,"C=0.025","E3bg","Uncertain","P19",,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Tartronic acid","serjeant",,"A",, +"serjeant2138","O=C(O)C(O)C(=O)O","InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)","pKa1",2.38,37,"C=0.025","E3bg","Uncertain","P19",,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Tartronic acid","serjeant",,"A",, +"serjeant2138","O=C(O)C(O)C(=O)O","InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)","pKa2",4.76,37,"C=0.025","E3bg","Uncertain","P19",,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Tartronic acid","serjeant",,"A",, +"serjeant2139","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",7.15,25,"I=0.55","E3bg","Approximate","S108",,,"Imidazole","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2139","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKa1",14.44,25,"I=0.5(NaCl) Calculated from hydrolytic data","O7","Uncertain","G14","Thermodynamic quantities are derived from the results",,"Imidazole","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2139","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKa1",14.17,25,"In aqueous KOH, H_ scale","O7","Uncertain","Y3",,,"Imidazole","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"KOH" +"serjeant2139","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",7.27,20,"I=0.55","E3bg","Approximate","S108",,,"Imidazole","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2139","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",7.08,30,"I=0.55","E3bg","Approximate","S108",,,"Imidazole","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2139","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",7,35,"I=0.55","E3bg","Approximate","S108",,,"Imidazole","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2139","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKaH1",6.9,40,"I=0.55","E3bg","Approximate","S108",,,"Imidazole","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2139","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKa1",14.89,15.3,"I=0.5(NaCl) Calculated from hydrolytic data","O7","Uncertain","G14","Thermodynamic quantities are derived from the results",,"Imidazole","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2139","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKa1",14.43,25.3,"I=0.5(NaCl) Calculated from hydrolytic data","O7","Uncertain","G14","Thermodynamic quantities are derived from the results",,"Imidazole","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2139","c1c[nH]cn1","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)","pKa1",14.02,35.2,"I=0.5(NaCl) Calculated from hydrolytic data","O7","Uncertain","G14","Thermodynamic quantities are derived from the results",,"Imidazole","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2140","c1cn[nH]c1","InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)","pKa1",14.21,25,"In aqueous KOH, H_ scale","O7","Uncertain","Y3",,,"Pyrazole","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"KOH" +"serjeant2141","C=CCO","InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2","pKa1",15.5,25,,"C3","Uncertain","B8",,,"2-Propen-1-ol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Allyl alcohol","serjeant",,"A",, +"serjeant2142","CC(C)=O","InChI=1S/C3H6O/c1-3(2)4/h1-2H3","pKa1",20,,,"KIN","Uncertain","B47",,,"Propanone","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetone","serjeant",,"A",, +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",4.875,25,"C=0.05, I=1.0(KCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",4.88,25,"Equation derived for variation with temperature. +*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,"E13",,,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",4.9,25,"Equation derived for variation with temperature. +*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C1","Uncertain","H7",,,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",4.66,20,"I=0.1(NaClO4)","E3bg","Approximate","P79",,,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",4.86,25,"C=0.01, mixed constant. Value in mixed solvent also given","E3bg","Approximate","M82",,,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",4.69,25,"I=0.1(KCl), concentration constant","E3bg","Approximate","S1",,,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",4.89,25,"I=0.0025-1.8(KCl)","E3bg, R4","Approximate","S1",,,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",4.7,25,"C=0.05, I=1.0(KCl), mixed constant","E3bg","Uncertain","S19",,,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",4.873,15,"C=0.05, I=1.0(KCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",4.87,20,"C=0.05, I=1.0(KCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",4.88,30,"C=0.05, I=1.0(KCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",4.891,35,"C=0.05, I=1.0(KCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",4.901,40,"C=0.05, I=1.0(KCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",4.912,45,"C=0.05, I=1.0(KCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",4.9,50,"Equation derived for variation with temperature. +*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,"E13",,,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",5.07,100,"Equation derived for variation with temperature. +*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,"E13",,,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",5.3,150,"Equation derived for variation with temperature. +*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,"E13",,,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",5.64,200,"Equation derived for variation with temperature. +*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,"E13",,,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",5.92,225,"Equation derived for variation with temperature. +*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,"E13",,,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",4.69,25,"Equation derived for variation with temperature. +*Values at 150, 200, and 225 C values are Uncert., otherwise Approx. +P=1000 (atm.)","C1","Uncertain","H7",,,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","1000 (atm.)","A",, +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",4.5,25,"Equation derived for variation with temperature. +*Values at 150, 200, and 225 C values are Uncert., otherwise Approx. +P=2000 (atm.)","C1","Uncertain","H7",,,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2000 (atm.)","A",, +"serjeant2143","CCC(=O)O","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",4.35,25,"Equation derived for variation with temperature. +*Values at 150, 200, and 225 C values are Uncert., otherwise Approx. +P=3000 (atm.)","C1","Uncertain","H7",,,"Propanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","3000 (atm.)","A",, +"serjeant2144","COCC(=O)O","InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",3.57,25,"I=0.02-0.096, molality scale","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2144","COCC(=O)O","InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",3.57,25,"C=0.01. Values in mixed solvents also given","E3bg","Approximate","B113",,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2144","COCC(=O)O","InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",3.31,20,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","P79",,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2144","COCC(=O)O","InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",3.36,20,"I=1.0(NaClO4), concentration constant","E3bg","Approximate","S8",,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2144","COCC(=O)O","InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",3.4,25,"I=1.0(KCl), concentration constant","E3bg","Approximate","S18",,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2144","COCC(=O)O","InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",3.538,5,"I=0.02-0.096, molality scale","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2144","COCC(=O)O","InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",3.544,10,"I=0.02-0.096, molality scale","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2144","COCC(=O)O","InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",3.551,15,"I=0.02-0.096, molality scale","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2144","COCC(=O)O","InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",3.559,20,"I=0.02-0.096, molality scale","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2144","COCC(=O)O","InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",3.583,30,"I=0.02-0.096, molality scale","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2144","COCC(=O)O","InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",3.597,35,"I=0.02-0.096, molality scale","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2144","COCC(=O)O","InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",3.613,40,"I=0.02-0.096, molality scale","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2144","COCC(=O)O","InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",3.631,45,"I=0.02-0.096, molality scale","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2144","COCC(=O)O","InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",3.651,50,"I=0.02-0.096, molality scale","E1a","Reliable","K29","Thermodynamic quantities are derived from the results",,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2145","CCC(=O)OO","InChI=1S/C3H6O3/c1-2-3(4)6-5/h5H,2H2,1H3","pKa1",8.1,23,"C=0.1","E3bg","Uncertain","E27",,,"Peroxypropanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A",, +"serjeant2146","CC(O)C(=O)O","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","pKa1",3.83,31,,"E3bg","Approximate","C83",,,"propanoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Lactic acid","serjeant",,"A",, +"serjeant2146a","O=C(O)CCO","InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)","pKa1",4.52,31,"I=0.1(KCl), mixed constant","E3bg","Approximate","C83",,,"propanoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2146a","O=C(O)CCO","InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)","pKa1",4.49,30,"I=0.1(KCl), mixed constant","E3bg","Approximate","C23",,,"propanoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2147","C=CCS","InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2","pKa1",10,25,"Gas solubility method",,"Very uncertain","K58",,,"2-Propene-1-thiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2148","CCCO","InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","pKa1",16.1,25,,"KIN","Uncertain","M126",,,"1-Propanol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2149","CC(C)O","InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3","pKa1",17.1,25,,"KIN","Uncertain","M126",,,"2-Propanol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2150","COCCO","InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","pKa1",14.8,25,,"C3","Uncertain","B8",,,"ethanol, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2151","CC(O)CO","InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3","pKa1",14.9,25,,"KIN","Uncertain","M126",,,"1,2-Propanediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2152","OCCCO","InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2","pKa1",15.1,25,,"KIN","Uncertain","M126",,,"1,3-Propanediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2153","CC(C)OO","InChI=1S/C3H8O2/c1-3(2)5-4/h3-4H,1-2H3","pKa1",12.1,20,,"O5","Uncertain","E27",,,"Isopropyl hydroperoxide","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2154","OCC(O)CO","InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2","pKa1",14.4,,,"C3",,"L63",,,"1,2,3-Propanetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glycerol","serjeant",,"A",, +"serjeant2155","CC(C)S","InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3","pKa1",10.86,25,"C=0.0001 +Heat of ionization=5.38 kcal/mol","O5","Approximate","I20",,,"2-Propanethiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2156","O=C(C(F)(F)F)C(F)(F)F","InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9","pKa1",6.58,,"Conditions not stated (pK of hydrate)",,"Uncertain","M73",,,"propanone, 1,1,1,3,3,3-hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2157","O=C(O)C#CCl","InChI=1S/C3HClO2/c4-2-1-3(5)6/h(H,5,6)","pKa1",1.845,25,,"C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"propynoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2157","O=C(O)C#CCl","InChI=1S/C3HClO2/c4-2-1-3(5)6/h(H,5,6)","pKa1",1.767,10,,"C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"propynoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2157","O=C(O)C#CCl","InChI=1S/C3HClO2/c4-2-1-3(5)6/h(H,5,6)","pKa1",1.796,15,,"C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"propynoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2157","O=C(O)C#CCl","InChI=1S/C3HClO2/c4-2-1-3(5)6/h(H,5,6)","pKa1",1.82,20,,"C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"propynoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2157","O=C(O)C#CCl","InChI=1S/C3HClO2/c4-2-1-3(5)6/h(H,5,6)","pKa1",1.864,30,,"C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"propynoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2158","O=C(O)C#CBr","InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)","pKa1",1.855,25,,"C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2158","O=C(O)C#CBr","InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)","pKa1",1.786,10,,"C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2158","O=C(O)C#CBr","InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)","pKa1",1.814,15,,"C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2158","O=C(O)C#CBr","InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)","pKa1",1.839,20,,"C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2158","O=C(O)C#CBr","InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)","pKa1",1.875,30,,"C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2158","O=C(O)C#CBr","InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)","pKa1",1.9,35,,"C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2158","O=C(O)C#CBr","InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)","pKa1",1.915,40,,"C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2159","O=C(O)C(F)(F)C(F)(F)F","InChI=1S/C3HF5O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)","pKa1",-0.41,"not_stated","C=0.006-1.0","NMR(19F)","Uncertain","H35",,,"propanoic acid, pentafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2160","O=C(C(F)F)C(F)F","InChI=1S/C3H2F4O/c4-2(5)1(8)3(6)7/h2-3H","pKa1",8.79,,"Conditions not stated (pK of hydrate)",,"Uncertain","M73",,,"propanone, 1,1,3,3-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2161","OC(C(F)(F)F)C(F)(F)F","InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H","pKa1",9.3,,"Conditions not stated",,"Uncertain","F14",,,"2-Propanol, 1,1,1,3,3,3-hexafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2161","OC(C(F)(F)F)C(F)(F)F","InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H","pKa1",9.3,25,"Mixed constant","E3bg","Uncertain","K38",,,"2-Propanol, 1,1,1,3,3,3-hexafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2161","OC(C(F)(F)F)C(F)(F)F","InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H","pKa1",9.3,25,"Mixed constant","E3bg","Uncertain","D65",,,"2-Propanol, 1,1,1,3,3,3-hexafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2161","OC(C(F)(F)F)C(F)(F)F","InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H","pKa1",9.3,,"Conditions not stated",,"Uncertain","M73",,,"2-Propanol, 1,1,1,3,3,3-hexafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2162","O=c1cnnc[nH]1","InChI=1S/C3H3N3O/c7-3-1-5-6-2-4-3/h1-2H,(H,4,6,7)","pKa1",7.15,"not_stated","C<0.0001, I=0.01, mixed constant","O5","Uncertain","B137",,,"1,2,4-Triazin-5(2H)-one","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2163","N#CCC(=O)O","InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)","pKa1",2.471,25,"C=0.00032-0.000477 +lambda_0=393.23","C2, R1c","Reliable","F6","Thermodynamic quantities are derived from the results",,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2163","N#CCC(=O)O","InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)","pKa1",2.33,25,"I=1.0(KCl), mixed constant","E3bg","Approximate","S18",,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2163","N#CCC(=O)O","InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)","pKa1",2.5,25,"I<0.07",,,"B51",,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2163","N#CCC(=O)O","InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)","pKa1",2.94,25,"Based on pK=5.28 for acetic acid in D2O",,,"B51",,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant2163","N#CCC(=O)O","InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)","pKa1",2.445,5,"C=0.00032-0.000477 +lambda_0=275.89","C2, R1c","Reliable","F6","Thermodynamic quantities are derived from the results",,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2163","N#CCC(=O)O","InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)","pKa1",2.447,10,"C=0.00032-0.000477 +lambda_0=305.32","C2, R1c","Reliable","F6","Thermodynamic quantities are derived from the results",,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2163","N#CCC(=O)O","InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)","pKa1",2.452,15,"C=0.00032-0.000477 +lambda_0=334.77","C2, R1c","Reliable","F6","Thermodynamic quantities are derived from the results",,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2163","N#CCC(=O)O","InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)","pKa1",2.46,20,"C=0.00032-0.000477 +lambda_0=364.06","C2, R1c","Reliable","F6","Thermodynamic quantities are derived from the results",,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2163","N#CCC(=O)O","InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)","pKa1",2.482,30,"C=0.00032-0.000477 +lambda_0=421.97","C2, R1c","Reliable","F6","Thermodynamic quantities are derived from the results",,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2163","N#CCC(=O)O","InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)","pKa1",2.496,35,"C=0.00032-0.000477 +lambda_0=450.21","C2, R1c","Reliable","F6","Thermodynamic quantities are derived from the results",,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2163","N#CCC(=O)O","InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)","pKa1",2.511,40,"C=0.00032-0.000477 +lambda_0=478.10","C2, R1c","Reliable","F6","Thermodynamic quantities are derived from the results",,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2163","N#CCC(=O)O","InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)","pKa1",2.528,45,"C=0.00032-0.000477 +lambda_0=505.48","C2, R1c","Reliable","F6","Thermodynamic quantities are derived from the results",,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2164","O=c1cn[nH]c(=O)[nH]1","InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)","pKa1",7,25,"C=0.001","E3bg","Approximate","G62",,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"6-Azauracil","serjeant",,"A",, +"serjeant2164","O=c1cn[nH]c(=O)[nH]1","InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)","pKa2",12.9,25,"C=0.001","E3bg","Uncertain","G62",,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"6-Azauracil","serjeant",,"A","25 (assumed)", +"serjeant2164","O=c1cn[nH]c(=O)[nH]1","InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)","pKa1",7,25,"Titrant (CH3)4NOH","E3bg","Approximate","J16",,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"6-Azauracil","serjeant",,"A",, +"serjeant2164","O=c1cn[nH]c(=O)[nH]1","InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)","pKa2",12.9,25,"Titrant (CH3)4NOH","O5","Uncertain","J16",,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"6-Azauracil","serjeant",,"A","25 (assumed)", +"serjeant2164","O=c1cn[nH]c(=O)[nH]1","InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)","pKa1",7,25,"C=0.01","E3bg","Uncertain","K9",,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"6-Azauracil","serjeant",,"A",, +"serjeant2164","O=c1cn[nH]c(=O)[nH]1","InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)","pKa1",6.9,"not_stated","C=0.005","E3bg","Uncertain","C28",,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"6-Azauracil","serjeant",,"A",, +"serjeant2165","O=c1nc[nH][nH]c1=O","InChI=1S/C3H3N3O2/c7-2-3(8)6-5-1-4-2/h1H,(H,6,8)(H,4,5,7)","pKaH1",7.21,"not_stated","C<0.0001, I=0.01, mixed constants","O5","Uncertain","B137",,,"1,2,4-Triazine-5,6(1H,2H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2165","O=c1nc[nH][nH]c1=O","InChI=1S/C3H3N3O2/c7-2-3(8)6-5-1-4-2/h1H,(H,6,8)(H,4,5,7)","pKa1",12.07,"not_stated","C<0.0001, I=0.01, mixed constants","O5","Uncertain","B137",,,"1,2,4-Triazine-5,6(1H,2H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2166","O=c1nc[nH]c(=O)[nH]1","InChI=1S/C3H3N3O2/c7-2-4-1-5-3(8)6-2/h1H,(H2,4,5,6,7,8)","pKa1",6.5,20,"C=0.02","E3bg","Uncertain","A36",,,"1,3,5-Triazine-2,4(1H,3H)-dione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2166","O=c1nc[nH]c(=O)[nH]1","InChI=1S/C3H3N3O2/c7-2-4-1-5-3(8)6-2/h1H,(H2,4,5,6,7,8)","pKa1",6.73,25,"Titrant (CH3)NOH, constant corrected for hydrolysis","E3bg","Approximate","J16",,,"1,3,5-Triazine-2,4(1H,3H)-dione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2167","O=C(O)c1c[nH]nn1","InChI=1S/C3H3N3O2/c7-3(8)2-1-4-6-5-2/h1H,(H,7,8)(H,4,5,6)","pKa1",3.22,25,,"E3bg","Uncertain","H13",,,"1,2,3-Triazole-4-carboxylic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2167","O=C(O)c1c[nH]nn1","InChI=1S/C3H3N3O2/c7-3(8)2-1-4-6-5-2/h1H,(H,7,8)(H,4,5,6)","pKa2",8.73,25,,"E3bg","Uncertain","H13",,,"1,2,3-Triazole-4-carboxylic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2168b","Cl/C=C/C(=O)O","InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+","pKa1",3.79,25,"C=0.01","E3bg","Approximate","B112",,,"propenoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2168a","Cl\C=C/C(=O)O","InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-","pKa1",3.45,25,"C=0.01","E3bg","Approximate","B112",,,"propenoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2169b","Br/C=C/C(=O)O","InChI=1S/C3H3BrO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+","pKa1",3.71,25,"C=0.01","E3bg","Approximate","B112",,,"propenoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2169a","Br\C=C/C(=O)O","InChI=1S/C3H3BrO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-","pKa1",3.32,25,"C=0.01","E3bg","Approximate","B112",,,"propenoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2170b","I/C=C/C(=O)O","InChI=1S/C3H3IO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+","pKa1",3.74,25,"C=0.01","E3bg","Approximate","B112",,,"propenoic acid, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2170a","I\C=C/C(=O)O","InChI=1S/C3H3IO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-","pKa1",3.42,25,"C=0.01","E3bg","Approximate","B112",,,"propenoic acid, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2171","O=c1[nH][nH]c(=O)c(=O)[nH]1","InChI=1S/C3H3N3O3/c7-1-2(8)5-6-3(9)4-1/h(H,5,8)(H2,4,6,7,9)","pKa1",2.95,"not_stated","C=0.005","E3bg","Uncertain","C29",,,"1,2,4-Triazine-3,5,6(1H,2H,4H)-trione-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2173b","[N+](=O)([O-])/C=C/C(=O)O","InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/b2-1+","pKa1",2.58,25,"C=0.01","E3bg","Approximate","B112",,,"propenoic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2174","N#CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H3N3O4/c4-2-1-3(5(7)8)6(9)10/h3H,1H2","pKa1",2.27,25,"I=0.05(phthalate buffers), mixed constant","O5","Approximate","S77",,,"propanenitrile, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2174","N#CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H3N3O4/c4-2-1-3(5(7)8)6(9)10/h3H,1H2","pKa1",2.34,20,"I=0.05(phthalate buffers), mixed constant","O5","Approximate","T58a",,,"propanenitrile, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2175","O=C1NC(=O)C(=NO)C(=O)N1","InChI=1S/C4H3N3O4/c8-2-1(7-11)3(9)6-4(10)5-2/h11H,(H2,5,6,8,9,10)","pKa1",4.41,,,"O5","Uncertain","T13",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-hydroxyimino-","['manual_inconsistent']",1,"Violuric acid","serjeant",,"A",, +"serjeant2175","O=C1NC(=O)C(=NO)C(=O)N1","InChI=1S/C4H3N3O4/c8-2-1(7-11)3(9)6-4(10)5-2/h11H,(H2,5,6,8,9,10)","pKa2",9.66,,,"O5","Uncertain","T13",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-hydroxyimino-","['manual_inconsistent']",1,"Violuric acid","serjeant",,"A",, +"serjeant2176","O=c1[nH]c(O)c([N+](=O)[O-])c(=O)[nH]1","InChI=1S/C4H3N3O5/c8-2-1(7(11)12)3(9)6-4(10)5-2/h(H3,5,6,8,9,10)","pKa2",10.25,,,"O5","Uncertain","T13",,,"pyrimidine-2,4(1H,3H)-dione, 6-hydroxy-5-nitro-","['manual_inconsistent']",1,"Dilituric acid","serjeant",,"A",, +"serjeant2177","S=c1cn[nH]c(=S)[nH]1","InChI=1S/C3H3N3S2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)","pKa1",5.66,25,"C=0.001","E3bg","Approximate","G63",,,"1,2,4-Triazine-3,5(2H,4H)-dithione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"2,4-Dithio-6-azauracil","serjeant",,"A",, +"serjeant2178","Nc1nc(=O)cn[nH]1","InChI=1S/C3H4N4O/c4-3-6-2(8)1-5-7-3/h1H,(H3,4,6,7,8)","pKa1",1.55,25,,"O5","Approximate","P70",,,"1,2,4-Triazine-5(2H)-one, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2179","CC(=O)C(Cl)Cl","InChI=1S/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3","pKa1",14.9,,,"KIN","Uncertain","B47",,,"propanone, 1,1-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2180","OCC(F)(F)C(F)F","InChI=1S/C3H4F4O/c4-2(5)3(6,7)1-8/h2,8H,1H2","pKa1",12.74,25,,"C3","Approximate","B8",,,"1-Propanol, 2,2,3,3-tetrafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2181","O=C1CNC(=O)N1","InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)","pKa1",8.93,25,"I=0.1(KNO3)","E3bg","Approximate","C10",,,"Imidazolidine-2,4-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Hydantoin","serjeant",,"A",, +"serjeant2181","O=C1CNC(=O)N1","InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)","pKa1",9.15,25,"C=0.001","E3bg","Approximate","G62",,,"Imidazolidine-2,4-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Hydantoin","serjeant",,"A",, +"serjeant2181","O=C1CNC(=O)N1","InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)","pKa1",9.16,18,"I=0.01","O5","Uncertain","E4",,,"Imidazolidine-2,4-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Hydantoin","serjeant",,"A","18+3", +"serjeant2182","Nc1n[nH]c(=O)[nH]c1=O","InChI=1S/C3H4N4O2/c4-1-2(8)5-3(9)7-6-1/h(H2,4,6)(H2,5,7,8,9)","pKa1",7.35,"not_stated","C=0.005","E3bg","Uncertain","C29",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2183","Nc1nc(=O)[nH]c(=O)[nH]1","InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)","pKaH1",1.8,"not_stated",,"O5","Uncertain","H43",,,"1,3,5-Triazine-2,4(1H,3H)-dione, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Ammelide","serjeant",,"AH",, +"serjeant2183","Nc1nc(=O)[nH]c(=O)[nH]1","InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)","pKa1",6.9,"not_stated",,"O5","Uncertain","H43",,,"1,3,5-Triazine-2,4(1H,3H)-dione, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Ammelide","serjeant",,"A",, +"serjeant2183","Nc1nc(=O)[nH]c(=O)[nH]1","InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)","pKa2",13.5,"not_stated",,"O5","Uncertain","H43",,,"1,3,5-Triazine-2,4(1H,3H)-dione, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Ammelide","serjeant",,"A",, +"serjeant2184","O=C(C=NO)C=NO","InChI=1S/C3H4N2O3/c6-3(1-4-7)2-5-8/h1-2,7-8H","pKa1",7.65,30,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","E18",,,"propanone, 1,3-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2184","O=C(C=NO)C=NO","InChI=1S/C3H4N2O3/c6-3(1-4-7)2-5-8/h1-2,7-8H","pKa1",7.58,"not_stated","C=0.01, I=0.1(KCl), mixed constant","E3bg","Very uncertain","M103",,,"propanone, 1,3-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2184","O=C(C=NO)C=NO","InChI=1S/C3H4N2O3/c6-3(1-4-7)2-5-8/h1-2,7-8H","pKa2",8.85,"not_stated","C=0.01, I=0.1(KCl), mixed constant","E3bg","Very uncertain","M103",,,"propanone, 1,3-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2185","CSC(=O)C(=O)O","InChI=1S/C3H4O3S/c1-7-3(6)2(4)5/h1H3,(H,4,5)","pKa1",0.54,30,"I=1.0, mixed constant (Estimated thermodynamic value=1)","O5","Uncertain","H35",,,"acetic acid, 2-methylthio-2-oxo-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2186","COC(=O)C([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H4N2O6/c1-11-3(6)2(4(7)8)5(9)10/h2H,1H3","pKa1",0.98,20,"In aqueous Ho scale","O6","Uncertain","T58a",,,"Methyl 2,2-dinitroacetate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2187","O=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H4N4O8/c8-4(9)2(5(10)11)1-3(6(12)13)7(14)15/h2-3H,1H2","pKa1",1.15,5,"In aqueous Hcl solutions, H_ scale","O6","Uncertain","N39",,,"propane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"Hcl" +"serjeant2187","O=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H4N4O8/c8-4(9)2(5(10)11)1-3(6(12)13)7(14)15/h2-3H,1H2","pKa1",1.11,20,"In aqueous Hcl solutions, H_ scale","O6","Uncertain","N39",,,"propane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"Hcl" +"serjeant2187","O=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H4N4O8/c8-4(9)2(5(10)11)1-3(6(12)13)7(14)15/h2-3H,1H2","pKa2",5.04,5,"In aqueous Hcl solutions, H_ scale","O5","Approximate","N39",,,"propane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"Hcl" +"serjeant2187","O=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H4N4O8/c8-4(9)2(5(10)11)1-3(6(12)13)7(14)15/h2-3H,1H2","pKa2",4.96,20,"In aqueous Hcl solutions, H_ scale","O5","Approximate","N39",,,"propane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"Hcl" +"serjeant2188","Cc1nc(=S)s[nH]1","InChI=1S/C3H4N2S2/c1-2-4-3(6)7-5-2/h1H3,(H,4,5,6)","pKa1",5.18,25,"C=0.01, mixed constant","E3bg","Approximate","G30",,,"1,2,4-Thiadiazole-5(2H)-thione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2189","Cc1n[nH]c(=S)s1","InChI=1S/C3H4N2S2/c1-2-4-5-3(6)7-2/h1H3,(H,5,6)","pKa1",4.9,25,"C=0.004, mixed constant","E3bg","Approximate","S9",,,"1,3,4-Thiadiazole-2(3H)-thione, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2190","N#CCC(=O)NN","InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)","pKaH1",2.47,25,"Mixed constant","E3bg","Uncertain","T43",,,"acetohydrazide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2190","N#CCC(=O)NN","InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)","pKa1",11.04,25,"Mixed constant","E3bg","Uncertain","T43",,,"acetohydrazide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2190","N#CCC(=O)NN","InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)","pKaH1",2.3,,"Mixed constant","O",,"Z14",,,"acetohydrazide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2190","N#CCC(=O)NN","InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)","pKa1",11.15,,"Mixed constant","O",,"Z14",,,"acetohydrazide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2191","Nc1nc(N)[nH]c(=O)n1","InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)","pKaH1",4.5,,,"O5","Uncertain","H43",,,"1,3,5-Triazin-2(1H)-one, 4,6-diamino-","['manual_inconsistent']",1,"Ammeline","serjeant",,"AH",, +"serjeant2191","Nc1nc(N)[nH]c(=O)n1","InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)","pKa1",9.4,,,"O5","Uncertain","H43",,,"1,3,5-Triazin-2(1H)-one, 4,6-diamino-","['manual_inconsistent']",1,"Ammeline","serjeant",,"A",, +"serjeant2192","CC(=O)CCl","InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3","pKa1",16.5,,,"KIN","Uncertain","B47",,,"propanone, 1-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2193","CC(=O)CBr","InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3","pKa1",16.1,,,"KIN","Uncertain","B47",,,"propanone, 1-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2194","CC(=O)C=NO","InChI=1S/C3H5NO2/c1-3(5)2-4-6/h2,6H,1H3","pKa1",8.35,30,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","E18",,,"propanone, 1-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2194","CC(=O)C=NO","InChI=1S/C3H5NO2/c1-3(5)2-4-6/h2,6H,1H3","pKa1",8.3,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","G39",,,"propanone, 1-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2195","O=C1CNNC(=O)N1","InChI=1S/C3H5N3O2/c7-2-1-4-6-3(8)5-2/h4H,1H2,(H2,5,6,7,8)","pKa1",10.3,25,"C=0.001","E3bg","Uncertain","G62",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 1,6-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,"6-Azauracil, 6-dihydro","serjeant",,"A",, +"serjeant2195","O=C1CNNC(=O)N1","InChI=1S/C3H5N3O2/c7-2-1-4-6-3(8)5-2/h4H,1H2,(H2,5,6,7,8)","pKa1",10.3,25,"Titrant (CH3)4NOH","E3bg","Uncertain","J16",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 1,6-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,"6-Azauracil, 6-dihydro","serjeant",,"A",, +"serjeant2196","O=C1NCNC(=O)N1","InChI=1S/C3H5N3O2/c7-2-4-1-5-3(8)6-2/h1H2,(H3,4,5,6,7,8)","pKa1",10.7,25,"Titrant N(Me)4OH","E3bg","Uncertain","J16",,,"1,3,5-Triazine-2,4(1H,3H)-dione, 5,6-dihydro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"5-Azauracil, 5,6-dihydro","serjeant",,"A",, +"serjeant2197","CC(Cl)C(=O)O","InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)","pKa1",2.89,25,"C=0.01 +Values in mixed solvents also given","E3bg","Approximate","B113",,,"propanoic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2198","O=C(O)CCCl","InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)","pKa1",4.08,25,"C=0.01 +Values in mixed solvents also given","E3bg","Approximate","B113",,,"propanoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2198","O=C(O)CCCl","InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)","pKa1",3.93,25,"I=1.0(KCl), mixed constant","E3bg","Approximate","S18",,,"propanoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2199","CC(Br)C(=O)O","InChI=1S/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)","pKa1",3.01,25,"I=0.1 (KCl), concentration constant","E3bg","Approximate","S1",,,"propanoic acid, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2200","O=C(O)CCBr","InChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)","pKa1",4.01,25,"C=0.01 +Value in mixed solvents also given","E3bg","Approximate","B113",,,"propanoic acid, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2200","O=C(O)CCBr","InChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)","pKa1",4.07,25,"I=0.1 (KCl), concentration constant","E3bg","Approximate","S1",,,"propanoic acid, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2201","CC(=O)C[N+](=O)[O-]","InChI=1S/C3H5NO3/c1-3(5)2-4(6)7/h2H2,1H3","pKa1",5.1,25,,"E3bg","Approximate","P18",,,"propanone, 1-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2202","NC(C(=O)O)C(=O)O","InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)","pKaH1",3.32,20,"C=0.0027","E3bg","Approximate","S45",,,"propanedioic acid, amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2202","NC(C(=O)O)C(=O)O","InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)","pKa1",9.83,20,"C=0.0027","E3bg","Approximate","S45",,,"propanedioic acid, amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2203","O=[N+]([O-])C(C=NO)C=NO","InChI=1S/C3H5N3O4/c7-4-1-3(2-5-8)6(9)10/h1-3,7-8H","pKa2",10.4,"not_stated",,"O5","Uncertain","D36",,,"propanedial dioxime, 2-nitro-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2203","O=[N+]([O-])C(C=NO)C=NO","InChI=1S/C3H5N3O4/c7-4-1-3(2-5-8)6(9)10/h1-3,7-8H","pKa3",11.5,"not_stated",,"O5","Uncertain","D36",,,"propanedial dioxime, 2-nitro-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2204","CC(O[N+](=O)[O-])C(=O)O","InChI=1S/C3H5NO5/c1-2(3(5)6)9-4(7)8/h2H,1H3,(H,5,6)","pKa1",2.39,"not_stated","C=0.025","E3bg","Uncertain","M9",,,"propanoic acid, 2-nitrooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2205","O=C(O)CCO[N+](=O)[O-]","InChI=1S/C3H5NO5/c5-3(6)1-2-9-4(7)8/h1-2H2,(H,5,6)","pKa1",3.97,"not_stated","C=0.025","E3bg","Uncertain","M9",,,"propanoic acid, 3-nitrooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2206","NC(=O)CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H5N3O5/c4-2(7)1-3(5(8)9)6(10)11/h3H,1H2,(H2,4,7)","pKa1",3.41,20,,"O5","Approximate","T58a",,,"propanamide, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2207","O=[N+]([O-])CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H5N3O6/c7-4(8)2-1-3(5(9)10)6(11)12/h3H,1-2H2","pKa1",3.24,25,"I=0.05(phthalate buffers), mixed constant","O5","Approximate","S77",,,"propane, 1,1,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2207","O=[N+]([O-])CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H5N3O6/c7-4(8)2-1-3(5(9)10)6(11)12/h3H,1-2H2","pKa1",3.37,20,"I=0.05(phthalate buffers), mixed constant","O5","Approximate","T58a",,,"propane, 1,1,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2208","C=C(OP(=O)(O)O)C(=O)O","InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)","pKa2",3.4,,"I=0.1 [(n-C3H7)NI]","E3bg","Uncertain","W41",,,"propenoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2208","C=C(OP(=O)(O)O)C(=O)O","InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)","pKa3",6.35,,"I=0.1 [(n-C3H7)NI]","E3bg","Uncertain","W41",,,"propenoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2208","C=C(OP(=O)(O)O)C(=O)O","InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)","pKa2",3.5,,"I=0.4","E3bg","Uncertain","W41",,,"propenoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2208","C=C(OP(=O)(O)O)C(=O)O","InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)","pKa3",6.4,,"I=0.4","E3bg","Uncertain","W41",,,"propenoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2209","O=[N+]([O-])OCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H5N3O7/c7-4(8)3(5(9)10)1-2-13-6(11)12/h3H,1-2H2","pKa1",3.67,20,,"O5","Approximate","T58a",,,"propane, 1,1-dinitro-3-nitrooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2210","CC(=O)CS","InChI=1S/C3H6OS/c1-3(4)2-5/h5H,2H2,1H3","pKa1",7.86,25,,"E3bg","Approximate","K58",,,"propanone, 1-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2212","CC(C=NO)=NO","InChI=1S/C3H6N2O2/c1-3(5-7)2-4-6/h2,6-7H,1H3","pKa1",9.7,25,,"E3bg","Uncertain","U10",,,"propanone oxime, 1-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2213","CSCC(=O)O","InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)","pKa1",3.655,25,"C=0.001, I=0.10(KNO3), concentration constant","E3bg","Approximate","P40",,,"acetic acid, methylthio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2214","COC(=O)CS","InChI=1S/C3H6O2S/c1-5-3(4)2-6/h6H,2H2,1H3","pKa1",8.03,25,,"O5","Approximate","K69",,,"Methyl 2-mercaptoacetate","['manual_inconsistent']",1,"Methylthioglycolate","serjeant",,"A",, +"serjeant2214","COC(=O)CS","InChI=1S/C3H6O2S/c1-5-3(4)2-6/h6H,2H2,1H3","pKa1",7.68,20,,"E3bg","Uncertain","D8",,,"Methyl 2-mercaptoacetate","['manual_inconsistent']",1,"Methylthioglycolate","serjeant",,"A",, +"serjeant2215","CC(S)C(=O)O","InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)","pKa1",3.63,20,"I=C=0.01, mixed constants","E3bg","Approximate","S17",,,"propanoic acid, 2-mercapto-","['manual_inconsistent']",1,"Thiolactic acid","serjeant",,"A",, +"serjeant2215","CC(S)C(=O)O","InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)","pKa2",10.24,20,"I=C=0.01, mixed constants","E3bg","Approximate","S17",,,"propanoic acid, 2-mercapto-","['manual_inconsistent']",1,"Thiolactic acid","serjeant",,"A",, +"serjeant2215","CC(S)C(=O)O","InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)","pKa1",3.66,30,"I=C=0.01, mixed constants","E3bg","Approximate","S17",,,"propanoic acid, 2-mercapto-","['manual_inconsistent']",1,"Thiolactic acid","serjeant",,"A",, +"serjeant2215","CC(S)C(=O)O","InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)","pKa2",10.18,30,"I=C=0.01, mixed constants","E3bg","Approximate","S17",,,"propanoic acid, 2-mercapto-","['manual_inconsistent']",1,"Thiolactic acid","serjeant",,"A",, +"serjeant2215","CC(S)C(=O)O","InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)","pKa1",3.7,40,"I=C=0.01, mixed constants","E3bg","Approximate","S17",,,"propanoic acid, 2-mercapto-","['manual_inconsistent']",1,"Thiolactic acid","serjeant",,"A",, +"serjeant2215","CC(S)C(=O)O","InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)","pKa2",10.11,40,"I=C=0.01, mixed constants","E3bg","Approximate","S17",,,"propanoic acid, 2-mercapto-","['manual_inconsistent']",1,"Thiolactic acid","serjeant",,"A",, +"serjeant2215","CC(S)C(=O)O","InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)","pKa2",10.26,20,"C=0.001","Polarography","Approximate","S17",,,"propanoic acid, 2-mercapto-","['manual_inconsistent']",1,"Thiolactic acid","serjeant",,"A",, +"serjeant2215","CC(S)C(=O)O","InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)","pKa2",10.19,30,"C=0.001","Polarography","Approximate","S17",,,"propanoic acid, 2-mercapto-","['manual_inconsistent']",1,"Thiolactic acid","serjeant",,"A",, +"serjeant2215","CC(S)C(=O)O","InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)","pKa2",10,40,"C=0.001","Polarography","Approximate","S17",,,"propanoic acid, 2-mercapto-","['manual_inconsistent']",1,"Thiolactic acid","serjeant",,"A",, +"serjeant2216","O=C(O)CCS","InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)","pKa2",10.84,25,"C=0.00015 +heat of ionization=6.10 kcal/mol","O5","Approximate","I20",,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2216","O=C(O)CCS","InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)","pKa1",4.38,25,"I=0.2, mixed constants","E3bg","Approximate","F9",,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2216","O=C(O)CCS","InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)","pKa2",10.38,25,"I=0.2, mixed constants","E3bg","Approximate","F9",,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2216","O=C(O)CCS","InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)","pKa1",4.27,30,"I=0.1(KCl), mixed constant","E3bg","Approximate","C23",,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2216","O=C(O)CCS","InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)","pKa2",10.2,20,"I=0.1(KCl), mixed constant","O5","Approximate","D8",,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2216","O=C(O)CCS","InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)","pKa2",10.03,30,"I=0.1(KCl), mixed constant","O5","Approximate","D8",,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2216","O=C(O)CCS","InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)","pKa2",9.85,40,"I=0.1(KCl), mixed constant","O5","Approximate","D8",,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2216","O=C(O)CCS","InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)","pKa2",10.05,30,"C=0.005, I=0.3(KCl)","E3bg","Approximate","F42",,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2217","O=C(O)C(S)CS","InChI=1S/C3H6O2S2/c4-3(5)2(7)1-6/h2,6-7H,1H2,(H,4,5)","pKa1",3.45,,"Microconstants calculated","E3bg",,"T9",,,"propanoic acid, 2,3-dimercapto-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2217","O=C(O)C(S)CS","InChI=1S/C3H6O2S2/c4-3(5)2(7)1-6/h2,6-7H,1H2,(H,4,5)","pKa2",9.54,,"Microconstants calculated","E3bg",,"T9",,,"propanoic acid, 2,3-dimercapto-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2217","O=C(O)C(S)CS","InChI=1S/C3H6O2S2/c4-3(5)2(7)1-6/h2,6-7H,1H2,(H,4,5)","pKa3",11.55,,"Microconstants calculated","E3bg",,"T9",,,"propanoic acid, 2,3-dimercapto-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2218","COC(=O)C[SeH]","InChI=1S/C3H6O2Se/c1-5-3(4)2-6/h6H,2H2,1H3","pKa1",4.7,25,,"O5","Approximate","K69",,,"Methyl 2-hydroselenoacetate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2219","O=[N+]([O-])CCC=NO","InChI=1S/C3H6N2O3/c6-4-2-1-3-5(7)8/h2,6H,1,3H2","pKaH1",4.5,,,"O5","Uncertain","D36",,,"propanal oxime, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2219","O=[N+]([O-])CCC=NO","InChI=1S/C3H6N2O3/c6-4-2-1-3-5(7)8/h2,6H,1,3H2","pKa1",10.5,,,"O5","Uncertain","D36",,,"propanal oxime, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2220","C=CCS(=O)(=O)O","InChI=1S/C3H6O3S/c1-2-3-7(4,5)6/h2H,1,3H2,(H,4,5,6)","pKa1",-0.89,,"I=2.0(HCl-NaCl)","O6","Uncertain","M76",,,"2-Propene-1-sulfonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Allylsulfonic acid","serjeant",,"A",, +"serjeant2221","CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3","pKa1",5.65,25,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 mins. +Microscopic constants are also given","E3ag","Approximate","B45",,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2221","CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3","pKa1",5.61,20,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 mins. +Microscopic constants are also given","O5","Approximate","T58a",,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2221","CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3","pKa1",5.7,5,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 mins. +Microscopic constants are also given","O5","Approximate","N39","Thermodynamic quantities are derived from the results",,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2221","CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3","pKa1",5.53,20,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 mins. +Microscopic constants are also given","O5","Approximate","N39","Thermodynamic quantities are derived from the results",,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2221","CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3","pKa1",5.36,40,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 mins. +Microscopic constants are also given","O5","Approximate","N39","Thermodynamic quantities are derived from the results",,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2221","CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3","pKa1",5.22,60,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 mins. +Microscopic constants are also given","O5","Approximate","N39","Thermodynamic quantities are derived from the results",,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2221","CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3","pKa1",5.52,20,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 mins. +Microscopic constants are also given","O5","Uncertain","S83","Thermodynamic quantities are also given",,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2222","O=S1(=O)CCS(=O)(=O)C1","InChI=1S/C3H6O4S2/c4-8(5)1-2-9(6,7)3-8/h1-3H2","pKa1",13.9,25,"No details",,"Uncertain","C76",,,"1,3-Dithiacyclopentane, 1,1,3,3-tetraoxide-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant2223","COCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H6N2O5/c1-10-2-3(4(6)7)5(8)9/h3H,2H2,1H3","pKa1",3.48,25,"I=0.05 (phthalate buffers), mixed constant","O5","Approximate","S77",,,"ethane, 1-methoxy-2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2223","COCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H6N2O5/c1-10-2-3(4(6)7)5(8)9/h3H,2H2,1H3","pKa1",3.56,20,"I=0.05 (phthalate buffers), mixed constant","O5","Approximate","T58a",,,"ethane, 1-methoxy-2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2224","O=[N+]([O-])C(CCO)[N+](=O)[O-]","InChI=1S/C3H6N2O5/c6-2-1-3(4(7)8)5(9)10/h3,6H,1-2H2","pKa1",4.73,20,,"O5","Approximate","T58a",,,"1-Propanol, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2224","O=[N+]([O-])C(CCO)[N+](=O)[O-]","InChI=1S/C3H6N2O5/c6-2-1-3(4(7)8)5(9)10/h3,6H,1-2H2","pKa1",4.68,5,,"O5","Uncertain","S81","Thermodynamic quantities are derived from the results",,"1-Propanol, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2224","O=[N+]([O-])C(CCO)[N+](=O)[O-]","InChI=1S/C3H6N2O5/c6-2-1-3(4(7)8)5(9)10/h3,6H,1-2H2","pKa1",4.52,20,,"O5","Uncertain","S81","Thermodynamic quantities are derived from the results",,"1-Propanol, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2224","O=[N+]([O-])C(CCO)[N+](=O)[O-]","InChI=1S/C3H6N2O5/c6-2-1-3(4(7)8)5(9)10/h3,6H,1-2H2","pKa1",4.37,40,,"O5","Uncertain","S81","Thermodynamic quantities are derived from the results",,"1-Propanol, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2224","O=[N+]([O-])C(CCO)[N+](=O)[O-]","InChI=1S/C3H6N2O5/c6-2-1-3(4(7)8)5(9)10/h3,6H,1-2H2","pKa1",4.24,60,,"O5","Uncertain","S81","Thermodynamic quantities are derived from the results",,"1-Propanol, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2225","O=C(O)CCS(=O)(=O)O","InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)","pKa2(COOH)",4.74,25,"C=0.002, I=0.01, mixed constant","E3bg","Approximate","B58",,,"propanoic acid, 3-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2225","O=C(O)CCS(=O)(=O)O","InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)","pKa2",4.52,"not_stated","C=0.002, I=0.01, mixed constant","E","Uncertain","B21",,,"propanoic acid, 3-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2226","CN(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H6N4O6/c1-4(7(12)13)2-3(5(8)9)6(10)11/h3H,2H2,1H3","pKa1",2.69,20,,"O5","Approximate","T58a",,,"ethylamine, N-methyl-N,2,2-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2227","O=[N+]([O-])NCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H6N4O6/c8-5(9)3(6(10)11)1-2-4-7(12)13/h3-4H,1-2H2","pKa1",3.71,20,,"O5","Approximate","T58a",,,"propylamine, N,3,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2228","CC(C)=NO","InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3","pKa1",12.42,25,,"KIN","Uncertain","K28",,,"Propanone oxime","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2229","CNCC(=O)O","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","pKaH1",2.3,,"I=0.5 (KCl), mixed constants","E3bg","Approximate","L27",,,"acetic acid, methylamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Sarcosine","serjeant",,"AH",, +"serjeant2229","CNCC(=O)O","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","pKa1",10.14,,"I=0.5 (KCl), mixed constants","E3bg","Approximate","L27",,,"acetic acid, methylamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Sarcosine","serjeant",,"A",, +"serjeant2229","CNCC(=O)O","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","pKa1",9.73,25,"I=0.1(K2SO4)","E3bg","Approximate","J5",,,"acetic acid, methylamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Sarcosine","serjeant",,"A",, +"serjeant2229","CNCC(=O)O","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","pKa1",10.22,20,"C=0.02, mixed constant","E3bg","Approximate","P28",,,"acetic acid, methylamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Sarcosine","serjeant",,"A",, +"serjeant2229","CNCC(=O)O","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)","pKa1",10.45,20,"C=0.025, mixed constant","E3d","Uncertain","H17",,,"acetic acid, methylamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Sarcosine","serjeant",,"A",, +"serjeant2230","CCC[N+](=O)[O-]","InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3","pKa1",8.98,25,,"E3bg","Approximate","W22",,,"propane, 1-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2231","CC(C)[N+](=O)[O-]","InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3","pKa1","7.7-7.8",25,,"E3bg","Uncertain","W22",,,"propane, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2231","CC(C)[N+](=O)[O-]","InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3","pKa1",7.68,25,"C=0.05-0.06, equilibrium requires 12-24 hours","E3bg","Approximate","T67",,,"propane, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2231","CC(C)[N+](=O)[O-]","InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3","pKa1",7.63,30,"C=0.05-0.06, equilibrium requires 12-24 hours","E3bg","Approximate","T67",,,"propane, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2232","CCC(=O)NO","InChI=1S/C3H7NO2/c1-2-3(5)4-6/h6H,2H2,1H3,(H,4,5)","pKa1",9.5,20,"C=0.01","E3d","Uncertain","W39",,,"Propanohydroxamic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2233","CC(N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)","pKaH1",2.35,25,"I=0.1(NaClO4), concentration constants","E3bg","Approximate","M61",," Other values in H17 J5 L27 M72 and P28","propanoic acid, 2-amino-","['manual_inconsistent']",1,"α-Alanine","serjeant",,"AH",, +"serjeant2233","CC(N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)","pKa1",9.59,25,"I=0.1(NaClO4), concentration constants","E3bg","Approximate","M61",," Other values in H17 J5 L27 M72 and P28","propanoic acid, 2-amino-","['manual_inconsistent']",1,"α-Alanine","serjeant",,"A",, +"serjeant2233","CC(N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)","pKaH1",2.2,20,"C=0.002, I=0.1(KCl)","E3bg","Uncertain","G16",," Other values in H17 J5 L27 M72 and P28","propanoic acid, 2-amino-","['manual_inconsistent']",1,"α-Alanine","serjeant",,"AH",, +"serjeant2233","CC(N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)","pKa1",9.84,20,"C=0.002, I=0.1(KCl)","E3bg","Approximate","G16",," Other values in H17 J5 L27 M72 and P28","propanoic acid, 2-amino-","['manual_inconsistent']",1,"α-Alanine","serjeant",,"A","20 (assumed)", +"serjeant2233","CC(N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)","pKaH1",2.31,25,"I=0.2(NaClO4), concentration constants","E3bg","Approximate","C44",," Other values in H17 J5 L27 M72 and P28","propanoic acid, 2-amino-","['manual_inconsistent']",1,"α-Alanine","serjeant",,"AH",, +"serjeant2233","CC(N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)","pKa1",9.73,25,"I=0.2(NaClO4), concentration constants","E3bg","Approximate","C44",," Other values in H17 J5 L27 M72 and P28","propanoic acid, 2-amino-","['manual_inconsistent']",1,"α-Alanine","serjeant",,"A",, +"serjeant2233","CC(N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)","pKaH1",2.39,25,"Change of optical rotation with pH, mixed constant",,"Approximate","R12",," Other values in H17 J5 L27 M72 and P28","propanoic acid, 2-amino-","['manual_inconsistent']",1,"α-Alanine","serjeant",,"AH",, +"serjeant2233","CC(N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)","pKa1",9.84,25,"Change of optical rotation with pH, mixed constant",,"Uncertain","R12",," Other values in H17 J5 L27 M72 and P28","propanoic acid, 2-amino-","['manual_inconsistent']",1,"α-Alanine","serjeant",,"A","25 (assumed)", +"serjeant2234","CC(N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)","pKaH1",3.51,25,"I=0.2(NaClO4), concentration constants","E3bg","Approximate","C44",,,"propanoic acid, 2-amino-","['manual_inconsistent']",1,"β-Alanine","serjeant",,"AH",, +"serjeant2234","CC(N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)","pKa1",10.2,25,"I=0.2(NaClO4), concentration constants","E3bg","Approximate","C44",,,"propanoic acid, 2-amino-","['manual_inconsistent']",1,"β-Alanine","serjeant",,"A",, +"serjeant2234","CC(N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)","pKa1",10.55,30,"I=0.1 (KCl), mixed constant","E3bg","Approximate","C23",,,"propanoic acid, 2-amino-","['manual_inconsistent']",1,"β-Alanine","serjeant",,"A",, +"serjeant2234","CC(N)C(=O)O","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)","pKa1",10.17,25,"I=0.5(KNO3), concentration constant","E3bg","Approximate","T23",,,"propanoic acid, 2-amino-","['manual_inconsistent']",1,"β-Alanine","serjeant",,"A",, +"serjeant2236","CC(O)C(=O)NO","InChI=1S/C3H7NO3/c1-2(5)3(6)4-7/h2,5,7H,1H3,(H,4,6)","pK(L-isomer)",9.35,,"I=0.2(NaCl)","E3bg","Uncertain","C72",,,"propanohydroxamic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1']",2,"Lactohydroxamic acid","serjeant",,"other",, +"serjeant2237","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKaH1",2.18,37,"I=0.15(KNO3), mixed constants","E3bg","Approximate","P34",,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Serine","serjeant",,"AH",, +"serjeant2237","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",8.84,37,"I=0.15(KNO3), mixed constants","E3bg","Approximate","P34",,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Serine","serjeant",,"A",, +"serjeant2237","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKaH1",2.3,15,"I=0.2(KNO3)","E3bg","Approximate","R7",,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Serine","serjeant",,"AH",, +"serjeant2237","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",9.34,15,"I=0.2(KNO3)","E3bg","Approximate","R7",,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Serine","serjeant",,"A",, +"serjeant2237","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKaH1",2.29,25,"I=0.2(KNO3)","E3bg","Approximate","R7",,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Serine","serjeant",,"AH",, +"serjeant2237","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",9.12,25,"I=0.2(KNO3)","E3bg","Approximate","R7",,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Serine","serjeant",,"A",, +"serjeant2237","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKaH1",2.27,40,"I=0.2(KNO3)","E3bg","Approximate","R7",,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Serine","serjeant",,"AH",, +"serjeant2237","N[C@@H](CO)C(=O)O","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1","pKa1",8.78,40,"I=0.2(KNO3)","E3bg","Approximate","R7",,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Serine","serjeant",,"A",, +"serjeant2238","C=CC[As](=O)(O)O","InChI=1S/C3H7AsO3/c1-2-3-4(5,6)7/h2H,1,3H2,(H2,5,6,7)","pKa1",4.48,"not_stated","Mixed constants","E3bg","Uncertain","C42",,,"2-Propene-1-arsonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2238","C=CC[As](=O)(O)O","InChI=1S/C3H7AsO3/c1-2-3-4(5,6)7/h2H,1,3H2,(H2,5,6,7)","pKa2",7.51,"not_stated","Mixed constants","E3bg","Uncertain","C42",,,"2-Propene-1-arsonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2239","NCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C3H7N3O4/c4-2-1-3(5(7)8)6(9)10/h3H,1-2,4H2","pKa1",2.71,20,,"O5","Approximate","T58a",,,"propylamine, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2240","O=C(O)C(CO)OP(=O)(O)O","InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)","pKa2",3.55,,"I=0.1[(n-C3H7)4NI]","E3bg","Uncertain","W41",,,"propanoic acid, 3-hydroxy-2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Glyceric acid-2-phosphate","serjeant",,"A",, +"serjeant2240","O=C(O)C(CO)OP(=O)(O)O","InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)","pKa3",7,,"I=0.1[(n-C3H7)4NI]","E3bg","Uncertain","W41",,,"propanoic acid, 3-hydroxy-2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Glyceric acid-2-phosphate","serjeant",,"A",, +"serjeant2240","O=C(O)C(CO)OP(=O)(O)O","InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)","pKa2",3.6,,"I=0.4","E3bg","Uncertain","W41",,,"propanoic acid, 3-hydroxy-2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Glyceric acid-2-phosphate","serjeant",,"A",, +"serjeant2240","O=C(O)C(CO)OP(=O)(O)O","InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)","pKa3",7.1,,"I=0.4","E3bg","Uncertain","W41",,,"propanoic acid, 3-hydroxy-2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Glyceric acid-2-phosphate","serjeant",,"A",, +"serjeant2241","CN(C)C(=S)S","InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)","pKa1",3.36,25,,"KIN","Uncertain","M79",,,"methanedithioic acid, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N,N-dimethyl","serjeant",,"A",, +"serjeant2242","CCNC(=S)S","InChI=1S/C3H7NS2/c1-2-4-3(5)6/h2H2,1H3,(H2,4,5,6)","pKa1",3.04,25,,"KIN","Uncertain","M79",,,"methanedithioic acid, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid N-ethyl","serjeant",,"A",, +"serjeant2243","OCC(S)CS","InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2","pKa1",8.62,25,"I=0.1(NaCl)","E3bg, R4","Approximate","A71",,,"1-Propanol, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"BAL","serjeant",,"A",, +"serjeant2243","OCC(S)CS","InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2","pKa2",10.57,25,"I=0.1(NaCl)","E3bg, R4","Approximate","A71",,,"1-Propanol, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"BAL","serjeant",,"A",, +"serjeant2243","OCC(S)CS","InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2","pKa1",8.69,30,"I=0.1 (KCl)","E3bg","Approximate","L29",,,"1-Propanol, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"BAL","serjeant",,"A",, +"serjeant2243","OCC(S)CS","InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2","pKa2",10.72,30,"I=0.1 (KCl)","E3bg","Approximate","L29",,,"1-Propanol, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"BAL","serjeant",,"A",, +"serjeant2244","COCC(=O)NN","InChI=1S/C3H8N2O2/c1-7-2-3(6)5-4/h2,4H2,1H3,(H,5,6)","pKa1",2.76,25,"mixed constant (?)","E3bg","Uncertain","T43",,,"acetohydrazide, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2244","COCC(=O)NN","InChI=1S/C3H8N2O2/c1-7-2-3(6)5-4/h2,4H2,1H3,(H,5,6)","pKa2(NH)",12.14,25,"mixed constant (?)","O5","Uncertain","T43",,,"acetohydrazide, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2245","CC(N)C(=O)NO","InChI=1S/C3H8N2O2/c1-2(4)3(6)5-7/h2,7H,4H2,1H3,(H,5,6)","pKa1",7.25,25,"C=0.02, I=0.1(KCl), mixed constant","E3bg","Uncertain","M66",,,"propanohydroxamic acid, 2-amino-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","25(?)", +"serjeant2246","NCCC(=O)NO","InChI=1S/C3H8N2O2/c4-2-1-3(6)5-7/h7H,1-2,4H2,(H,5,6)","pKa1",7.9,25,"C=0.02, I=0.1 (KCl), mixed constant","E3bg","Uncertain","M66",,,"propanohydroxamic acid, 3-amino-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","25(?)", +"serjeant2247","NCC(N)C(=O)O","InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)","pKaH2",1.3,25,"I=0.1 (KCl), mixed constants","E3bg","Approximate","H25",,,"propanoic acid, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2247","NCC(N)C(=O)O","InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)","pKaH1",6.79,25,"I=0.1 (KCl), mixed constants","E3bg","Approximate","H25",,,"propanoic acid, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2247","NCC(N)C(=O)O","InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)","pKa1",9.51,25,"I=0.1 (KCl), mixed constants","E3bg","Approximate","H25",,,"propanoic acid, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2248","OCC(O)CS","InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2","pKa1",9.46,25,"I=0.1(NaCl)","E3bg, R4","Approximate","A71",,,"1,2-Propanediol, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2248","OCC(O)CS","InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2","pKa1",9.51,25,"I=0.1(NaCl)","E3bg","Approximate","K58",,,"1,2-Propanediol, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2249","O=S(=O)(O)CC(S)CS","InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)","pKa2",8.84,,"I=0.1(KCl)","E3b",,"P67",,,"1-Propanesulfonic acid, 2,3-dimercapto-","['manual_inconsistent']",1,"Unithiol","serjeant",,"A",, +"serjeant2249","O=S(=O)(O)CC(S)CS","InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)","pKa3",11.2,,"I=0.1(KCl)","E3b",,"P67",,,"1-Propanesulfonic acid, 2,3-dimercapto-","['manual_inconsistent']",1,"Unithiol","serjeant",,"A",, +"serjeant2249","O=S(=O)(O)CC(S)CS","InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)","pKa2",8.93,25,"C=0.004-0.01, I=0.1 (KCl)","E3bg, R4","Approximate","A70",,,"1-Propanesulfonic acid, 2,3-dimercapto-","['manual_inconsistent']",1,"Unithiol","serjeant",,"A",, +"serjeant2249","O=S(=O)(O)CC(S)CS","InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)","pKa3",11.94,25,"I=0.1(KCl)","E3bg, R4","Approximate","A70",,,"1-Propanesulfonic acid, 2,3-dimercapto-","['manual_inconsistent']",1,"Unithiol","serjeant",,"A",, +"serjeant2250","O=S(=O)(O)C(CS)CS","InChI=1S/C3H8O3S3/c4-9(5,6)3(1-7)2-8/h3,7-8H,1-2H2,(H,4,5,6)","pKa2",8.74,,,"E3b",,"P67",,,"2-Propanesulfonic acid, 1,3-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2250","O=S(=O)(O)C(CS)CS","InChI=1S/C3H8O3S3/c4-9(5,6)3(1-7)2-8/h3,7-8H,1-2H2,(H,4,5,6)","pKa3",11.67,,,"E3b",,"P67",,,"2-Propanesulfonic acid, 1,3-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2251","CS(=O)(=O)CS(C)(=O)=O","InChI=1S/C3H8O4S2/c1-8(4,5)3-9(2,6)7/h3H2,1-2H3","pKa1",12.54,25,"C=0.006-0.023","E3bg","Approximate","H42",,,"2,4-Dithiapentane-2,2,4,4-tetraoxide","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Methane, bis(methylsulfonyl)","serjeant",,"A",, +"serjeant2252","CCOP(C)(=O)O","InChI=1S/C3H9O3P/c1-3-6-7(2,4)5/h3H2,1-2H3,(H,4,5)","pKa1",2.25,20,"C=0.005","E3bg","Uncertain","N28",,,"Ethyl hydrogen methylphosphonate","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2253","CC(C)P(=O)(O)O","InChI=1S/C3H9O3P/c1-3(2)7(4,5)6/h3H,1-2H3,(H2,4,5,6)","pKa1",2.55,"not_stated","C=0.02","E3bg","Uncertain","C38",,,"Isopropylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2253","CC(C)P(=O)(O)O","InChI=1S/C3H9O3P/c1-3(2)7(4,5)6/h3H,1-2H3,(H2,4,5,6)","pKa2",7.75,"not_stated","C=0.02","E3bg","Uncertain","C38",,,"Isopropylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2254","CCP(=O)(O)OC","InChI=1S/C3H9O3P/c1-3-7(4,5)6-2/h3H2,1-2H3,(H,4,5)","pKa1",1.88,20,"Concentration constant","E3bg","Uncertain","A15",,,"Methyl hydrogen ethylphosphonate","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2255","CC(C)[As](=O)(O)O","InChI=1S/C3H9AsO3/c1-3(2)4(5,6)7/h3H,1-2H3,(H2,5,6,7)","pKa1",4.86,"not_stated","Mixed constants","E3bg","Uncertain","C42",,,"Isopropylarsonic acid","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2255","CC(C)[As](=O)(O)O","InChI=1S/C3H9AsO3/c1-3(2)4(5,6)7/h3H,1-2H3,(H2,5,6,7)","pKa2",8.36,"not_stated","Mixed constants","E3bg","Uncertain","C42",,,"Isopropylarsonic acid","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2256","CC(C)OP(=O)(O)O","InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)","pKa1",1.72,14.3,"C=0.02","E3bg","Uncertain","K64",,,"Isopropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2256","CC(C)OP(=O)(O)O","InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)","pKa1",1.75,22.2,"C=0.02","E3bg","Uncertain","K64",,,"Isopropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2256","CC(C)OP(=O)(O)O","InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)","pKa1",1.79,31.2,"C=0.02","E3bg","Uncertain","K64",,,"Isopropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2256","CC(C)OP(=O)(O)O","InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)","pKa1",1.86,41.4,"C=0.02","E3bg","Uncertain","K64",,,"Isopropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2256","CC(C)OP(=O)(O)O","InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)","pKa1",1.93,50.3,"C=0.02","E3bg","Uncertain","K64",,,"Isopropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2256","CC(C)OP(=O)(O)O","InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)","pKa2",7.03,14.3,"C=0.02","E3bg","Approximate","K64",,,"Isopropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2256","CC(C)OP(=O)(O)O","InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)","pKa2",7.02,22.2,"C=0.02","E3bg","Approximate","K64",,,"Isopropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2256","CC(C)OP(=O)(O)O","InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)","pKa2",7.03,31.2,"C=0.02","E3bg","Approximate","K64",,,"Isopropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2256","CC(C)OP(=O)(O)O","InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)","pKa2",7.07,41.4,"C=0.02","E3bg","Approximate","K64",,,"Isopropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2256","CC(C)OP(=O)(O)O","InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)","pKa2",7.07,50.3,"C=0.02","E3bg","Approximate","K64",,,"Isopropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2257","CCCOP(=O)(O)O","InChI=1S/C3H9O4P/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H2,4,5,6)","pKa1",1.88,25,"m=0.04, mixed constants","E3bg","Uncertain","K67",,,"Propyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2257","CCCOP(=O)(O)O","InChI=1S/C3H9O4P/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H2,4,5,6)","pKa2",6.67,25,"m=0.04, mixed constants","E3bg","Approximate","K67",,,"Propyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant2258","O=P(O)(O)OCC(O)CO","InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)","pKa2",6.656,25,"Thermodynamic quantities are derived from these results","E1a","Reliable","D12",,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"Glycerol-1-phosphoric acid","serjeant",,"A",, +"serjeant2258","O=P(O)(O)OCC(O)CO","InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)","pKa2",6.07,20,"I=0.1 (KCl)","E3bg","Approximate","S37",,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"Glycerol-1-phosphoric acid","serjeant",,"A",, +"serjeant2258","O=P(O)(O)OCC(O)CO","InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)","pKa2",6.642,5,"Thermodynamic quantities are derived from these results","E1a","Reliable","D12",,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"Glycerol-1-phosphoric acid","serjeant",,"A",, +"serjeant2258","O=P(O)(O)OCC(O)CO","InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)","pKa2",6.641,10,"Thermodynamic quantities are derived from these results","E1a","Reliable","D12",,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"Glycerol-1-phosphoric acid","serjeant",,"A",, +"serjeant2258","O=P(O)(O)OCC(O)CO","InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)","pKa2",6.643,15,"Thermodynamic quantities are derived from these results","E1a","Reliable","D12",,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"Glycerol-1-phosphoric acid","serjeant",,"A",, +"serjeant2258","O=P(O)(O)OCC(O)CO","InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)","pKa2",6.648,20,"Thermodynamic quantities are derived from these results","E1a","Reliable","D12",,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"Glycerol-1-phosphoric acid","serjeant",,"A",, +"serjeant2258","O=P(O)(O)OCC(O)CO","InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)","pKa2",6.667,30,"Thermodynamic quantities are derived from these results","E1a","Reliable","D12",,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"Glycerol-1-phosphoric acid","serjeant",,"A",, +"serjeant2258","O=P(O)(O)OCC(O)CO","InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)","pKa2",6.679,35,"Thermodynamic quantities are derived from these results","E1a","Reliable","D12",,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"Glycerol-1-phosphoric acid","serjeant",,"A",, +"serjeant2258","O=P(O)(O)OCC(O)CO","InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)","pKa2",6.685,37,"Thermodynamic quantities are derived from these results","E1a","Reliable","D12",,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"Glycerol-1-phosphoric acid","serjeant",,"A",, +"serjeant2258","O=P(O)(O)OCC(O)CO","InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)","pKa2",6.694,40,"Thermodynamic quantities are derived from these results","E1a","Reliable","D12",,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"Glycerol-1-phosphoric acid","serjeant",,"A",, +"serjeant2258","O=P(O)(O)OCC(O)CO","InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)","pKa2",6.713,45,"Thermodynamic quantities are derived from these results","E1a","Reliable","D12",,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"Glycerol-1-phosphoric acid","serjeant",,"A",, +"serjeant2258","O=P(O)(O)OCC(O)CO","InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)","pKa2",6.733,60,"Thermodynamic quantities are derived from these results","E1a","Reliable","D12",,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"Glycerol-1-phosphoric acid","serjeant",,"A",, +"serjeant2259","O=P(O)(O)OC(CO)CO","InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)","pKa2",6,25,"C=0.05, I=1.0(KCl), mixed constant","E3bg","Uncertain","S19",,,"(2-Hydroxy-1-hydroxymethyl)ethyl dihydrogen phosphate","['manual_no_smiles']",1,"Glycerol-2-phosphoric acid","serjeant",,"A",, +"serjeant2260","CC(N)CS","InChI=1S/C3H9NS/c1-3(4)2-5/h3,5H,2,4H2,1H3","pKaH1",8.14,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"1-Propanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2260","CC(N)CS","InChI=1S/C3H9NS/c1-3(4)2-5/h3,5H,2,4H2,1H3","pKa1",10.81,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"1-Propanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2261","CC(S)CN","InChI=1S/C3H9NS/c1-3(5)2-4/h3,5H,2,4H2,1H3","pKaH1",8.1,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"2-Propanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2261","CC(S)CN","InChI=1S/C3H9NS/c1-3(5)2-4/h3,5H,2,4H2,1H3","pKa1",10.12,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"2-Propanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2262","CC(C)(P(=O)(O)O)P(=O)(O)O","InChI=1S/C3H10O6P2/c1-3(2,10(4,5)6)11(7,8)9/h1-2H3,(H2,4,5,6)(H2,7,8,9)","pKa2",2.94,25,"I=0.5 constants","E3bg","Approximate","C17",,,"Isopropylidendisphonic acid","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant2262","CC(C)(P(=O)(O)O)P(=O)(O)O","InChI=1S/C3H10O6P2/c1-3(2,10(4,5)6)11(7,8)9/h1-2H3,(H2,4,5,6)(H2,7,8,9)","pKa3",7.75,25,"I=0.5 constants","E3bg","Approximate","C17",,,"Isopropylidendisphonic acid","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant2262","CC(C)(P(=O)(O)O)P(=O)(O)O","InChI=1S/C3H10O6P2/c1-3(2,10(4,5)6)11(7,8)9/h1-2H3,(H2,4,5,6)(H2,7,8,9)","pKa4",12.4,25,"I=0.5 constants","E3bg","Uncertain","C17",,,"Isopropylidendisphonic acid","['manual_no_smiles']",1,,"serjeant",,"A","25 (assumed)", +"serjeant2262","CC(C)(P(=O)(O)O)P(=O)(O)O","InChI=1S/C3H10O6P2/c1-3(2,10(4,5)6)11(7,8)9/h1-2H3,(H2,4,5,6)(H2,7,8,9)","pKa2",3.16,25,"C=0.005, I=0.032-0.25","E3bg","Approximate","G36",,,"Isopropylidendisphonic acid","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant2262","CC(C)(P(=O)(O)O)P(=O)(O)O","InChI=1S/C3H10O6P2/c1-3(2,10(4,5)6)11(7,8)9/h1-2H3,(H2,4,5,6)(H2,7,8,9)","pKa3",8.04,25,"C=0.005, I=0.032-0.25","E3bg","Approximate","G36",,,"Isopropylidendisphonic acid","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant2262","CC(C)(P(=O)(O)O)P(=O)(O)O","InChI=1S/C3H10O6P2/c1-3(2,10(4,5)6)11(7,8)9/h1-2H3,(H2,4,5,6)(H2,7,8,9)","pKa4",12.1,25,"C=0.005, I=0.032-0.25","E3bg","Uncertain","G36",,,"Isopropylidendisphonic acid","['manual_no_smiles']",1,,"serjeant",,"A","25 (assumed)", +"serjeant2263","CC(CP(=O)(O)O)P(=O)(O)O","InChI=1S/C3H10O6P2/c1-3(11(7,8)9)2-10(4,5)6/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9)","pKa1","<2",20,"I=0.1 (KCl)","E3bg","Uncertain","S48",,,"1,2-Propanediyldiphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2263","CC(CP(=O)(O)O)P(=O)(O)O","InChI=1S/C3H10O6P2/c1-3(11(7,8)9)2-10(4,5)6/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9)","pKa2",2.6,20,"I=0.1 (KCl)","E3bg","Uncertain","S48",,,"1,2-Propanediyldiphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2263","CC(CP(=O)(O)O)P(=O)(O)O","InChI=1S/C3H10O6P2/c1-3(11(7,8)9)2-10(4,5)6/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9)","pKa3",7,20,"I=0.1 (KCl)","E3bg","Approximate","S48",,,"1,2-Propanediyldiphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant2263","CC(CP(=O)(O)O)P(=O)(O)O","InChI=1S/C3H10O6P2/c1-3(11(7,8)9)2-10(4,5)6/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9)","pKa4",9.27,20,"I=0.1 (KCl)","E3bg","Approximate","S48",,,"1,2-Propanediyldiphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant2264","O=P(O)(O)CCCP(=O)(O)O","InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)","pKa1","<2",20,"I=0.1 (KCl)","E3bg","Uncertain","S48",,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Trimethylenediphosphonic acid","serjeant",,"A",, +"serjeant2264","O=P(O)(O)CCCP(=O)(O)O","InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)","pKa2",2.6,20,"I=0.1 (KCl)","E3bg","Uncertain","S48",,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Trimethylenediphosphonic acid","serjeant",,"A",, +"serjeant2264","O=P(O)(O)CCCP(=O)(O)O","InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)","pKa3",7.34,20,"I=0.1 (KCl)","E3bg","Approximate","S48",,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Trimethylenediphosphonic acid","serjeant",,"A","20 (assumed)", +"serjeant2264","O=P(O)(O)CCCP(=O)(O)O","InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)","pKa4",8.35,20,"I=0.1 (KCl)","E3bg","Approximate","S48",,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Trimethylenediphosphonic acid","serjeant",,"A","20 (assumed)", +"serjeant2264","O=P(O)(O)CCCP(=O)(O)O","InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)","pKa2",2.6,20,"I=0.1(KCl), mixed constant","E3bg","Uncertain","S53",,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Trimethylenediphosphonic acid","serjeant",,"A",, +"serjeant2264","O=P(O)(O)CCCP(=O)(O)O","InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)","pKa3",7.34,20,"I=0.1(KCl), mixed constant","E3bg","Approximate","S53",,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Trimethylenediphosphonic acid","serjeant",,"A","20 (assumed)", +"serjeant2264","O=P(O)(O)CCCP(=O)(O)O","InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)","pKa4",8.35,20,"I=0.1(KCl), mixed constant","E3bg","Approximate","S53",,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Trimethylenediphosphonic acid","serjeant",,"A","20 (assumed)", +"serjeant2264","O=P(O)(O)CCCP(=O)(O)O","InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)","pKa1",1.6,,"Average of values at 25, 37, and 50, extrapolated from values at I=0.1-1.0","E3bg","Uncertain","I6",,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Trimethylenediphosphonic acid","serjeant",,"A",, +"serjeant2264","O=P(O)(O)CCCP(=O)(O)O","InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)","pKa2",3.06,,"Average of values at 25, 37, and 50, extrapolated from values at I=0.1-1.0","E3bg","Uncertain","I6",,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Trimethylenediphosphonic acid","serjeant",,"A",, +"serjeant2264","O=P(O)(O)CCCP(=O)(O)O","InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)","pKa3",7.65,,"Average of values at 25, 37, and 50, extrapolated from values at I=0.1-1.0","E3bg","Uncertain","I6",,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Trimethylenediphosphonic acid","serjeant",,"A",, +"serjeant2264","O=P(O)(O)CCCP(=O)(O)O","InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)","pKa4",8.63,,"Average of values at 25, 37, and 50, extrapolated from values at I=0.1-1.0","E3bg","Uncertain","I6",,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Trimethylenediphosphonic acid","serjeant",,"A",, +"serjeant2266","Nc1ncc(Sc2ccccc2N)c(O)n1","InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)","pKa1",3.2,,"No details given",,,"S107",,,"1,7-Dicarbadodecaborane(12)-1-carboxylic acid","['manual_no_smiles']",1,"Neobarenecarboxylic acid","serjeant",,"A",, +"serjeant2267","O=C(C(F)(F)Cl)C(F)(F)Cl","InChI=1S/C3Cl2F4O/c4-2(6,7)1(10)3(5,8)9","pKa1",6.67,,"Conditions not stated (pK of hydrate)",,"Uncertain","M73",,,"propanone, 1,3-dichloro-1,1,3,3-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2268","O=C(C(F)(F)Cl)C(F)(Cl)Cl","InChI=1S/C3Cl3F3O/c4-2(5,7)1(10)3(6,8)9","pKa1",6.48,,"Conditions not stated (pK of hydrate)",,"Uncertain","M73",,,"propanone, 1,1,3-trichloro-1,3,3-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2269","O=C(C(F)(Cl)Cl)C(F)(Cl)Cl","InChI=1S/C3Cl4F2O/c4-2(5,8)1(10)3(6,7)9","pKa1",6.42,,"Conditions not stated (pK of hydrate)",,"Uncertain","M73",,,"propanone, 1,1,3,3-tetrachloro-1,3-difluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2270","ON=C(C(F)(F)F)C(F)(F)F","InChI=1S/C3HF6NO/c4-2(5,6)1(10-11)3(7,8)9/h11H","pKa1",6,25,"Mixed constant","E3bg","Uncertain","K38",,,"propanone oxime, hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2270","ON=C(C(F)(F)F)C(F)(F)F","InChI=1S/C3HF6NO/c4-2(5,6)1(10-11)3(7,8)9/h11H","pKa1",6,25,"Mixed constant","E3bg","Uncertain","D65",,,"propanone oxime, hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2271","O=C(C(F)F)C(F)(F)Cl","InChI=1S/C3HClF4O/c4-3(7,8)1(9)2(5)6/h2H","pKa1",7.9,,"Conditions not stated (pK of hydrate)",,"Uncertain","M73",,,"propanone, 1-chloro-1,1,3,3-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2272","O=C(C(Br)Br)C(F)(F)F","InChI=1S/C3HBr2F3O/c4-2(5)1(9)3(6,7)8/h2H","pKa1",7.69,,"Conditions not stated (pK of hydrate)",,"Uncertain","M73",,,"propanone, 1,1-dibromo-3,3,3-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2273","O=c1[nH]nc(Cl)c(=O)[nH]1","InChI=1S/C3H2ClN3O2/c4-1-2(8)5-3(9)7-6-1/h(H2,5,7,8,9)","pKa1",5.8,"not_stated","C=0.005","E3bg","Uncertain","C29",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-chloro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"6-Azauracil, 5-chloro","serjeant",,"A",, +"serjeant2274","O=c1[nH]nc(Br)c(=O)[nH]1","InChI=1S/C3H2BrN3O2/c4-1-2(8)5-3(9)7-6-1/h(H2,5,7,8,9)","pKa1",6.05,"not_stated","C=0.005","E3bg","Uncertain","C29",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"6-Azauracil, 5-bromo","serjeant",,"A",, +"serjeant2274","O=c1[nH]nc(Br)c(=O)[nH]1","InChI=1S/C3H2BrN3O2/c4-1-2(8)5-3(9)7-6-1/h(H2,5,7,8,9)","pKa1",6,25,"Titrant (CH3)4NOH","E3bg","Approximate","J16",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"6-Azauracil, 5-bromo","serjeant",,"A",, +"serjeant2275","O=c1[nH]nc(I)c(=O)[nH]1","InChI=1S/C3H2IN3O2/c4-1-2(8)5-3(9)7-6-1/h(H2,5,7,8,9)","pKa1",6.27,"not_stated","C=0.005","E3bg","Uncertain","C29",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-iodo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Azauracil, 5-iodo","serjeant",,"A",, +"serjeant2276","ONC(C(F)(F)F)C(F)(F)F","InChI=1S/C3H3F6NO/c4-2(5,6)1(10-11)3(7,8)9/h1,10-11H","pKa1",8.5,25,,"E3bg","Uncertain","D65",,,"ethylhydroxylamine, 2,2,2-trifluoro-1-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2277","O=c1ccs[nH]1","InChI=1S/C3H3NOS/c5-3-1-2-6-4-3/h1-2H,(H,4,5)","pKa1",-0.33,25,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","C82",,,"Isothiazol-3(2H)-one","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"H2SO4" +"serjeant2278","O=C1CSC(=S)N1","InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)","pKa1",5.18,20,"I=0.1(NaClO4)","DIS","Uncertain","N17",,,"thiazolidin-4-one, 2-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Rhodanine","serjeant",,"A",, +"serjeant2279","O=c1[nH]ncc(=S)[nH]1","InChI=1S/C3H3N3OS/c7-3-5-2(8)1-4-6-3/h1H,(H2,5,6,7,8)","pKa1",6.33,25,"C=0.001","E3bg","Approximate","G63",,,"1,2,4-Triazin-3(2H)-one, 4,5-dihydro-5-thioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"6-Azauracil, 5-mercapto","serjeant",,"A",, +"serjeant2280","O=c1cn[nH]c(=S)[nH]1","InChI=1S/C3H3N3OS/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)","pKa1",5.98,25,"C=0.001-0.005","E3bg","Approximate","G63",,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-3-thioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"6-Azauracil, 2-mercapto","serjeant",,"A",, +"serjeant2280","O=c1cn[nH]c(=S)[nH]1","InChI=1S/C3H3N3OS/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)","pKa1",5.98,25,"C=0.004","E3bg","Approximate","K9",,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-3-thioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"6-Azauracil, 2-mercapto","serjeant",,"A",, +"serjeant2281","O=C1CSC(=O)N1","InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)","pKa1",6.44,"not_stated","I=0.01 +Value in mixed solvent also given","O5","Uncertain","T14",,,"Thiazolidine-2,4-dione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2282","O=C(O)CSC(F)(F)F","InChI=1S/C3H3F3O2S/c4-3(5,6)9-1-2(7)8/h1H2,(H,7,8)","pKa1",2.95,25,,"C2","Approximate","O20",,,"acetic acid, trifluoromethylthio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2283","O=C(O)CS(=O)C(F)(F)F","InChI=1S/C3H3F3O3S/c4-3(5,6)10(9)1-2(7)8/h1H2,(H,7,8)","pKa1",2.06,25,,"C2","Approximate","O20",,,"acetic acid, trifluoromethylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2284","O=C(O)CS(=O)(=O)C(F)(F)F","InChI=1S/C3H3F3O4S/c4-3(5,6)11(9,10)1-2(7)8/h1H2,(H,7,8)","pKa1",1.88,25,"Compound unstable in aq. solution","C2","Uncertain","O20",,,"acetic acid, trifluoromethylsulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2285","Cc1n[nH]c(=S)o1","InChI=1S/C3H4N2OS/c1-2-4-5-3(7)6-2/h1H3,(H,5,7)","pKa1",5.01,25,"C=0.004, mixed constant","E3bg","Approximate","S9",,,"1,3,4-Oxadiazole-2(3H)-thione, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2286","O=C(O)CCN(F)F","InChI=1S/C3H5F2NO2/c4-6(5)2-1-3(7)8/h1-2H2,(H,7,8)","pKa1",3.74,25,"Mixed constant","E3bg","Approximate","B37",,,"propanoic acid, 3-difluoroamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2287","O=C(O)CNC(=S)S","InChI=1S/C3H5NO2S2/c5-2(6)1-4-3(7)8/h1H2,(H,5,6)(H2,4,7,8)","pKaH1",3.12,30,"I=0.1, mixed constants","E3b","Very uncertain","B169",,,"acetic acid, (dithiocarboxy)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2287","O=C(O)CNC(=S)S","InChI=1S/C3H5NO2S2/c5-2(6)1-4-3(7)8/h1H2,(H,5,6)(H2,4,7,8)","pKa1",3.84,30,"I=0.1, mixed constants","E3b","Very uncertain","B169",,,"acetic acid, (dithiocarboxy)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2288","NCC(O)C(F)(F)F","InChI=1S/C3H6F3NO/c4-3(5,6)2(8)1-7/h2,8H,1,7H2","pKa2",12.29,,,"E3bg","Uncertain","R26",,,"2-Propanol, 1-amino-3,3,3-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2289","N[C@@H](CS)C(=O)O","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKa1",8.33,20,"I=0.1(NaClO4), concentration constants","E3bg","Approximate","P33",,,"propanoic acid, 2-amino-3-mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Cysteine","serjeant",,"A",, +"serjeant2289","N[C@@H](CS)C(=O)O","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKa2",10.5,20,"I=0.1(NaClO4), concentration constants","E3bg","Approximate","P33",,,"propanoic acid, 2-amino-3-mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Cysteine","serjeant",,"A",, +"serjeant2289","N[C@@H](CS)C(=O)O","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1","pKaH1","~2.00",20,"I=0.1(NaClO4), concentration constants","E3bg","Approximate","P33",,,"propanoic acid, 2-amino-3-mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Cysteine","serjeant",,"AH","20 (assumed)", +"serjeant2290","O=P(O)(O)CCCBr","InChI=1S/C3H8BrO3P/c4-2-1-3-8(5,6)7/h1-3H2,(H2,5,6,7)","pKa1",2.25,"not_stated","C=0.02","E3bg","Uncertain","C38",,,"propylphosphonic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2290","O=P(O)(O)CCCBr","InChI=1S/C3H8BrO3P/c4-2-1-3-8(5,6)7/h1-3H2,(H2,5,6,7)","pKa2",7.3,"not_stated","C=0.02","E3bg","Uncertain","C38",,,"propylphosphonic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2291","N[C@@H](COP(=O)(O)O)C(=O)O","InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1","pKa2",5.8,20,"I=0.1[(C3H7)4NI]","E3bg","Uncertain","H31",,,"propanoic acid, 2-amino-3-phosphonooxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"O-Phosphonoserine","serjeant",,"A",, +"serjeant2291","N[C@@H](COP(=O)(O)O)C(=O)O","InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1","pKa3",9.9,20,"I=0.1[(C3H7)4NI]","E3bg","Uncertain","H31",,,"propanoic acid, 2-amino-3-phosphonooxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"O-Phosphonoserine","serjeant",,"A",, +"serjeant2292","CCOP(C)(O)=S","InChI=1S/C3H9O2PS/c1-3-5-6(2,4)7/h3H2,1-2H3,(H,4,7)","pKa1",1.82,20,"C=0.005 in 7% ethanol +81% thione tautomer","E3bg","Very uncertain","K6",,,"O-Ethyl O-hydrogen methylphosphonothioate","['manual_inconsistent']",1,,"serjeant",,"A",,"7% ethanol +81%" +"serjeant2293","CCSP(C)(=O)O","InChI=1S/C3H9O2PS/c1-3-7-6(2,4)5/h3H2,1-2H3,(H,4,5)","pKa1",2.03,20,"C=0.005, mixed constant","E3bg","Uncertain","N28",,,"S-Ethyl hydrogen methylphosphonothioate","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2294","CC(C)(N)P(=O)(O)O","InChI=1S/C3H10NO3P/c1-3(2,4)8(5,6)7/h4H2,1-2H3,(H2,5,6,7)","pKaH1",1.65,25,"C=0.001, I=0.1(KCl), concentration constant","E3bg","Uncertain","D68",,,"ethylphosphonic acid, 1-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2294","CC(C)(N)P(=O)(O)O","InChI=1S/C3H10NO3P/c1-3(2,4)8(5,6)7/h4H2,1-2H3,(H2,5,6,7)","pKa1",5.85,25,"C=0.001, I=0.1(KCl), concentration constant","E3bg","Approximate","D68",,,"ethylphosphonic acid, 1-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant2294","CC(C)(N)P(=O)(O)O","InChI=1S/C3H10NO3P/c1-3(2,4)8(5,6)7/h4H2,1-2H3,(H2,5,6,7)","pKa2",10.31,25,"C=0.001, I=0.1(KCl), concentration constant","E3bg","Approximate","D68",,,"ethylphosphonic acid, 1-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant2295","CN(C)C(=N)NP(=O)(O)O","InChI=1S/C3H10N3O3P/c1-6(2)3(4)5-10(7,8)9/h1-2H3,(H4,4,5,7,8,9)","pKaH1",-0.31,30.5,"I=0.2(NaCl)","KIN","Uncertain","A48",,,"1-Guanidinophosphonic acid, 3,3-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"AH",, +"serjeant2295","CN(C)C(=N)NP(=O)(O)O","InChI=1S/C3H10N3O3P/c1-6(2)3(4)5-10(7,8)9/h1-2H3,(H4,4,5,7,8,9)","pKa1",4.31,30.5,"I=0.2(NaCl)","E3bg","Approximate","A48",,,"1-Guanidinophosphonic acid, 3,3-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A","30.5 (assumed)", +"serjeant2295","CN(C)C(=N)NP(=O)(O)O","InChI=1S/C3H10N3O3P/c1-6(2)3(4)5-10(7,8)9/h1-2H3,(H4,4,5,7,8,9)","pKa2",11.3,30.5,"I=0.2(NaCl)","E3bg","Uncertain","A48",,,"1-Guanidinophosphonic acid, 3,3-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A","30.5 (assumed)", +"serjeant2296","O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O","InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)","pKaH1",1.9,20,"I=0.1[(CH3)4NCl], concentration constants","E3bg","Uncertain","H30",,,"2-Azapropane-1,3-diphosphonic acid, 2-phosphomethyl-","['manual_inconsistent']",1,"Nitrolotris(methylenephosphonic acid)","serjeant",,"AH",, +"serjeant2296","O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O","InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)","pKa1",2,20,"I=0.1[(CH3)4NCl], concentration constants","E3bg","Uncertain","H30",,,"2-Azapropane-1,3-diphosphonic acid, 2-phosphomethyl-","['manual_inconsistent']",1,"Nitrolotris(methylenephosphonic acid)","serjeant",,"A",, +"serjeant2296","O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O","InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)","pKa2",4.6,20,"I=0.1[(CH3)4NCl], concentration constants","E3bg","Uncertain","H30",,,"2-Azapropane-1,3-diphosphonic acid, 2-phosphomethyl-","['manual_inconsistent']",1,"Nitrolotris(methylenephosphonic acid)","serjeant",,"A",, +"serjeant2296","O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O","InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)","pKa3",5.92,20,"I=0.1[(CH3)4NCl], concentration constants","E3bg","Uncertain","H30",,,"2-Azapropane-1,3-diphosphonic acid, 2-phosphomethyl-","['manual_inconsistent']",1,"Nitrolotris(methylenephosphonic acid)","serjeant",,"A",, +"serjeant2296","O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O","InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)","pKa4",7.35,20,"I=0.1[(CH3)4NCl], concentration constants","E3bg","Uncertain","H30",,,"2-Azapropane-1,3-diphosphonic acid, 2-phosphomethyl-","['manual_inconsistent']",1,"Nitrolotris(methylenephosphonic acid)","serjeant",,"A",, +"serjeant2296","O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O","InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)","pKa5",10.9,20,"I=0.1[(CH3)4NCl], concentration constants","E3bg","Uncertain","H30",,,"2-Azapropane-1,3-diphosphonic acid, 2-phosphomethyl-","['manual_inconsistent']",1,"Nitrolotris(methylenephosphonic acid)","serjeant",,"A",, +"serjeant2298","COP(=O)(NS(C)(=O)=O)OC","InChI=1S/C3H10NO5PS/c1-8-10(5,9-2)4-11(3,6)7/h1-3H3,(H,4,5)","pKa1",2.2,20,"C=0.005, 7% ethanol, mixed constant","E3bg","Uncertain","G19",,,"O,O-Dimethylphosphoramidate, N-methylsulfonyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant2300","O=C(O)C#CC(=O)O","InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)","pKa1",1.04,18.8,"C=0.01","E3bg","Approximate","B109",,,"Butynedioic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2300","O=C(O)C#CC(=O)O","InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)","pKa2",2.5,18.8,"C=0.01","E3bg","Approximate","B109",,,"Butynedioic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2300","O=C(O)C#CC(=O)O","InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)","pKa1",1.23,28.2,"C=0.01","E3bg","Approximate","B109",,,"Butynedioic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2300","O=C(O)C#CC(=O)O","InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)","pKa2",2.53,28.2,"C=0.01","E3bg","Approximate","B109",,,"Butynedioic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2300","O=C(O)C#CC(=O)O","InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)","pKa1",1.3,36.6,"C=0.01","E3bg","Approximate","B109",,,"Butynedioic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2300","O=C(O)C#CC(=O)O","InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)","pKa2",2.58,36.6,"C=0.01","E3bg","Approximate","B109",,,"Butynedioic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2301","O=c1c(O)c(O)c1=O","InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H","pKa1",0.55,25,"C=0.12-0.17","E3bg","Very uncertain","S32","Thermodynamic quantities are derived from the results",,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Squaric acid","serjeant",,"A",, +"serjeant2301","O=c1c(O)c(O)c1=O","InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H","pKa2",3.48,25,"C=0.12-0.17","E3bg","Approximate","S32","Thermodynamic quantities are derived from the results",,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Squaric acid","serjeant",,"A","25 (assumed)", +"serjeant2301","O=c1c(O)c(O)c1=O","InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H","pKa1",1.2,25,"C=0.17","E3bg","Very uncertain","M13",,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Squaric acid","serjeant",,"A",, +"serjeant2301","O=c1c(O)c(O)c1=O","InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H","pKa2",3.48,25,"C=0.17","E3bg","Approximate","M13",,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Squaric acid","serjeant",,"A","25 (assumed)", +"serjeant2301","O=c1c(O)c(O)c1=O","InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H","pKa2",2.89,25,"I=0.5(NaCl or NaClO4), mixed constant","E3bg","Approximate","T15",,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Squaric acid","serjeant",,"A",, +"serjeant2301","O=c1c(O)c(O)c1=O","InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H","pKa2",3.09,0,"C=0.02 I=0.1(KCl), mixed constant","E3bg","Approximate","I7",,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Squaric acid","serjeant",,"A",, +"serjeant2301","O=c1c(O)c(O)c1=O","InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H","pKa2",3.17,25,"C=0.02 I=0.1(KCl), mixed constant","E3bg","Approximate","I7",,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Squaric acid","serjeant",,"A",, +"serjeant2301","O=c1c(O)c(O)c1=O","InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H","pKa2",3.28,50,"C=0.02 I=0.1(KCl), mixed constant","E3bg","Approximate","I7",,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Squaric acid","serjeant",,"A",, +"serjeant2301","O=c1c(O)c(O)c1=O","InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H","pKa1",1.5,20,"C=0.02 I=0.1(KCl), mixed constant","E3bg","Uncertain","B126",,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Squaric acid","serjeant",,"A",, +"serjeant2301","O=c1c(O)c(O)c1=O","InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H","pKa2",2.93,20,"C=0.02 I=0.1(KCl), mixed constant","E3bg","Uncertain","B126",,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Squaric acid","serjeant",,"A",, +"serjeant2301","O=c1c(O)c(O)c1=O","InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H","pKa2",3.351,10,"C=0.12-0.17","E3bg","Approximate","S32","Thermodynamic quantities are derived from the results",,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Squaric acid","serjeant",,"A",, +"serjeant2301","O=c1c(O)c(O)c1=O","InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H","pKa2",3.444,20,"C=0.12-0.17","E3bg","Approximate","S32","Thermodynamic quantities are derived from the results",,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Squaric acid","serjeant",,"A",, +"serjeant2301","O=c1c(O)c(O)c1=O","InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H","pKa2",3.511,30,"C=0.12-0.17","E3bg","Approximate","S32","Thermodynamic quantities are derived from the results",,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Squaric acid","serjeant",,"A",, +"serjeant2301","O=c1c(O)c(O)c1=O","InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H","pKa2",3.575,40,"C=0.12-0.17","E3bg","Approximate","S32","Thermodynamic quantities are derived from the results",,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Squaric acid","serjeant",,"A",, +"serjeant2301","O=c1c(O)c(O)c1=O","InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H","pKa2",3.624,50,"C=0.12-0.17","E3bg","Approximate","S32","Thermodynamic quantities are derived from the results",,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Squaric acid","serjeant",,"A",, +"serjeant2302","C=C=CC(=O)O","InChI=1S/C4H4O2/c1-2-3-4(5)6/h3H,1H2,(H,5,6)","pKa1",3.69,25,"C=0.01, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"2,3-Butadienoic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2303","CC#CC(=O)O","InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)","pKa1",2.59,25,"C=0.01, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"2-Butynoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,"Tetrolic acid","serjeant",,"A",, +"serjeant2303","CC#CC(=O)O","InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)","pKa1",2.616,25,"C=0.01, I=0.1(NaCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"2-Butynoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,"Tetrolic acid","serjeant",,"A",, +"serjeant2303","CC#CC(=O)O","InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)","pKa1",2.618,10,"C=0.01, I=0.1(NaCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"2-Butynoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,"Tetrolic acid","serjeant",,"A",, +"serjeant2303","CC#CC(=O)O","InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)","pKa1",2.616,15,"C=0.01, I=0.1(NaCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"2-Butynoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,"Tetrolic acid","serjeant",,"A",, +"serjeant2303","CC#CC(=O)O","InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)","pKa1",2.611,20,"C=0.01, I=0.1(NaCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"2-Butynoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,"Tetrolic acid","serjeant",,"A",, +"serjeant2303","CC#CC(=O)O","InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)","pKa1",2.618,30,"C=0.01, I=0.1(NaCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"2-Butynoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,"Tetrolic acid","serjeant",,"A",, +"serjeant2303","CC#CC(=O)O","InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)","pKa1",2.621,35,"C=0.01, I=0.1(NaCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"2-Butynoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,"Tetrolic acid","serjeant",,"A",, +"serjeant2303","CC#CC(=O)O","InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)","pKa1",2.631,40,"C=0.01, I=0.1(NaCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"2-Butynoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,"Tetrolic acid","serjeant",,"A",, +"serjeant2303","CC#CC(=O)O","InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)","pKa1",2.647,45,"C=0.01, I=0.1(NaCl), mixed constant","C2","Reliable","G51","Thermodynamic quantities are derived from the results",,"2-Butynoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,"Tetrolic acid","serjeant",,"A",, +"serjeant2304","C#CCC(=O)O","InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)","pKa1",3.32,25,"C=0.01, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"3-Butynoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2305","O=C1COC(=O)C1","InChI=1S/C4H4O3/c5-3-1-4(6)7-2-3/h1-2H2","pKa1",3.6,,"Conditions not stated",,"Uncertain","C45",,,"furan-(5H)-one, 4-hydroxy-","['pubchem_nickname1', 'chemaxon_nickname1']",2,"Tetronic acid","serjeant",,"A",, +"serjeant2306b","O=C(O)/C=C/C(=O)O","InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+","pKa1",3.095,25,"I=0.02-0.1, molality scale","E1a, R4","Reliable","D2",,,"Butanedioic acid trans-Isomer","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Fumaric acid","serjeant",,"A",, +"serjeant2306b","O=C(O)/C=C/C(=O)O","InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+","pKa2",4.602,25,"I=0.02-0.1, molality scale","E1a, R4","Reliable","D2",,,"Butanedioic acid trans-Isomer","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Fumaric acid","serjeant",,"A",, +"serjeant2306b","O=C(O)/C=C/C(=O)O","InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+","pKa1",3.557,25,"I=0.02-0.1, molality scale","E1a, R4","Reliable","D2",,,"Butanedioic acid trans-Isomer","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Fumaric acid","serjeant",,"A","25 (assumed)","D2O" +"serjeant2306b","O=C(O)/C=C/C(=O)O","InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+","pKa2",5.025,25,"I=0.02-0.1, molality scale","E1a, R4","Reliable","D2",,,"Butanedioic acid trans-Isomer","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Fumaric acid","serjeant",,"A","25 (assumed)","D2O" +"serjeant2307","O=C(O)CC(=O)C(=O)O","InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)","pKa1",2.22,25,"I=0.1(KCl)","E3bg, R3d","Approximate","T11",,,"butanedioic acid, oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Oxaloacetic acid","serjeant",,"A",, +"serjeant2307","O=C(O)CC(=O)C(=O)O","InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)","pKa2",3.89,25,"I=0.1(KCl)","E3bg, R3d","Approximate","T11",,,"butanedioic acid, oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Oxaloacetic acid","serjeant",,"A",, +"serjeant2307","O=C(O)CC(=O)C(=O)O","InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)","pKa3",13,25,"Microscopic and tautomeric constants are also given","O5","Uncertain","T11",,,"butanedioic acid, oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Oxaloacetic acid","serjeant",,"A","25 (assumed)", +"serjeant2308b","O=C(O)C(O)=C(O)C(=O)O","InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)","pKa1",1.57,25,,"E3bg","Approximate","H24",,,"butenedioic acid, dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2308b","O=C(O)C(O)=C(O)C(=O)O","InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)","pKa2",3.36,25,,"E3bg","Approximate","H24",,,"butenedioic acid, dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2309","c1cc[nH]c1","InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H","pKa1",17.51,25,"In aq. KOH H_ scale","O7","Uncertain","Y3",,,"Pyrrole","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"KOH" +"serjeant2310a","C/C=C\C(=O)O","InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-","pKa1",4.42,25,"C=0.01","E3bg","Approximate","B112",,,"cis-2-Butenoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Isocrotonic acid","serjeant",,"A",, +"serjeant2310a","C/C=C\C(=O)O","InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-","pKa1",4.44,23,"C=0.01","E3bg","Approximate","D45","Values in mixed solvents are also given",,"cis-2-Butenoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Isocrotonic acid","serjeant",,"A",, +"serjeant2310a","C/C=C\C(=O)O","InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-","pKa1",4.7,25,"C=0.01","E3bg","Approximate","M12",,,"cis-2-Butenoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Isocrotonic acid","serjeant",,"A",, +"serjeant2310b","C/C=C/C(=O)O","InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+","pKa1",4.7,25,"C=0.01","E3bg","Approximate","B112",,,"trans-2-Butenoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Crotonic acid","serjeant",,"A",, +"serjeant2310b","C/C=C/C(=O)O","InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+","pKa1",4.7,23,"C=0.01","E3bg","Approximate","D45","Values in mixed solvents are also given",,"trans-2-Butenoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Crotonic acid","serjeant",,"A",, +"serjeant2310b","C/C=C/C(=O)O","InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+","pKa1",4.74,25,"C=0.01","E3bg","Approximate","M12",,,"trans-2-Butenoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Crotonic acid","serjeant",,"A",, +"serjeant2311","C=CCC(=O)O","InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)","pKa1",4.37,23,"C=0.01","E3bg","Approximate","D45","Values in mixed solvents are also given",,"3-Butenoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Vinylacetic acid","serjeant",,"A",, +"serjeant2312","C=C(C)C(=O)O","InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)","pKa1",4.65,,"Conditions not stated","E3bg","Uncertain","A43",,,"propenoic acid, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Methacrylic acid","serjeant",,"A",, +"serjeant2313","CCC(=O)C(=O)O","InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)","pKa1",2.5,25,,"E3bg","Uncertain","O8","Thermodynamic data are also given",,"butanoic acid, 2-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2314","CC(=O)CC(=O)O","InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)","pKa1",3.6,25,,"E3bg","Uncertain","C57",,,"butanoic acid, 3-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetoacetic acid","serjeant",,"A",, +"serjeant2314","CC(=O)CC(=O)O","InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)","pKa2",7.8,,,"KIN","Uncertain","B47",,,"butanoic acid, 3-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetoacetic acid","serjeant",,"A",, +"serjeant2315b","CO/C=C/C(=O)O","InChI=1S/C4H6O3/c1-7-3-2-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+","pKa1",4.85,25,"C=0.01","E3bg","Approximate","B112",,,"propenoic acid, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2316","O=C(O)CCC(=O)O","InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa1",4.22,25,"C=0.005, I=0.035","O3, R3d","Approximate","J19",," Other values in D33 F7 N32 and Y12","Butanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Succinic acid","serjeant",,"A",, +"serjeant2316","O=C(O)CCC(=O)O","InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa2",5.7,25,"C=0.005, I=0.035","O3, R3d","Approximate","J19",," Other values in D33 F7 N32 and Y12","Butanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Succinic acid","serjeant",,"A",, +"serjeant2316","O=C(O)CCC(=O)O","InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa1",4.206,25,"C=0.005, I=0.035","E3bg","Approximate","W29",," Other values in D33 F7 N32 and Y12","Butanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Succinic acid","serjeant",,"A",, +"serjeant2316","O=C(O)CCC(=O)O","InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa2",5.639,25,"C=0.005, I=0.035","E3bg","Approximate","W29",," Other values in D33 F7 N32 and Y12","Butanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Succinic acid","serjeant",,"A",, +"serjeant2316","O=C(O)CCC(=O)O","InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa1",4.21,25,"C=0.0005-0.0007","E3bg, R3d","Approximate","D41",," Other values in D33 F7 N32 and Y12","Butanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Succinic acid","serjeant",,"A",, +"serjeant2316","O=C(O)CCC(=O)O","InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa2",5.72,25,"C=0.0005-0.0007","E3bg, R3d","Approximate","D41",," Other values in D33 F7 N32 and Y12","Butanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Succinic acid","serjeant",,"A",, +"serjeant2316","O=C(O)CCC(=O)O","InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa1",4.14,20,"C=0.005","E3bg, R3a","Approximate","D43","Values in mixed solvents are also given"," Other values in D33 F7 N32 and Y12","Butanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Succinic acid","serjeant",,"A",, +"serjeant2316","O=C(O)CCC(=O)O","InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa2",5.67,20,"C=0.005","E3bg, R3a","Approximate","D43","Values in mixed solvents are also given"," Other values in D33 F7 N32 and Y12","Butanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Succinic acid","serjeant",,"A",, +"serjeant2316","O=C(O)CCC(=O)O","InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa1",3.98,25,"C=0.005, I=1.0(KNO3), concentration constants","E3bg","Approximate","R5",," Other values in D33 F7 N32 and Y12","Butanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Succinic acid","serjeant",,"A",, +"serjeant2316","O=C(O)CCC(=O)O","InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa2",5.2,25,"C=0.005, I=1.0(KNO3), concentration constants","E3bg","Approximate","R5",," Other values in D33 F7 N32 and Y12","Butanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Succinic acid","serjeant",,"A",, +"serjeant2316","O=C(O)CCC(=O)O","InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa1",4.753,25,"m=0.01 +Calculated from data given in C78","E1d, R4","Approximate","R36",," Other values in D33 F7 N32 and Y12","Butanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Succinic acid","serjeant",,"A",,"D2O" +"serjeant2316","O=C(O)CCC(=O)O","InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa2",6.171,25,"m=0.01 +Calculated from data given in C78","E1d, R4","Approximate","R36",," Other values in D33 F7 N32 and Y12","Butanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Succinic acid","serjeant",,"A",,"D2O" +"serjeant2317","CC(C(=O)O)C(=O)O","InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)","pKa1",2.5,20,"C=0.005","E3bg","Uncertain","D44","Values in mixed solvents are also given",,"propanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2317","CC(C(=O)O)C(=O)O","InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)","pKa2",5.78,20,"C=0.005","R3a","Approximate","D44","Values in mixed solvents are also given",,"propanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20 (assumed)", +"serjeant2317","CC(C(=O)O)C(=O)O","InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)","pKa1",3.05,25,"C=0.005","E3bg","Uncertain","W40",,,"propanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2317","CC(C(=O)O)C(=O)O","InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)","pKa2",5.76,25,"C=0.005","E3bg","Uncertain","W40",,,"propanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa1",3.459,25,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa2",5.097,25,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa1",3.22,30,"I=0.1 (KCl), mixed constants","E3bg, R3f","Approximate","C23",,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa2",4.78,30,"I=0.1 (KCl), mixed constants","E3bg, R3f","Approximate","C23",,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa1",3.28,20,"I=0.1 (NaClO4","E3bg","Approximate","T41",,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa2",4.72,20,"I=0.1 (NaClO4","E3bg","Approximate","T41",,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa1",2.77,25,"C=0.017, I=1.0(KNO3) +concentration constants","E3bg","Approximate","R3",,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa2",4.44,25,"C=0.017, I=1.0(KNO3) +concentration constants","E3bg","Approximate","R3",,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa1",3.23,25,"I=0.1(NaClO4), mixed constants","E3ag","Uncertain","R46",,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa2",4.77,25,"I=0.1(NaClO4), mixed constants","E3ag","Uncertain","R46",,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa1",3.45,25,"I=0.1(NaClO4), mixed constants","E3ag","Uncertain","R46",,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A","25 (assumed)", +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa2",5.21,25,"I=0.1(NaClO4), mixed constants","E3ag","Uncertain","R46",,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A","25 (assumed)", +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa1",3.538,0,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa1",3.52,5,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa1",3.494,10,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa1",3.482,15,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa1",3.473,20,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa1",3.452,30,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa1",3.447,35,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa1",3.444,40,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa1",3.446,45,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa1",3.445,50,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa2",5.119,0,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa2",5.109,5,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa2",5.099,10,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa2",5.096,15,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa2",5.096,20,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa2",5.099,30,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa2",5.105,35,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa2",5.118,40,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa2",5.133,45,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2318","O=C(O)CC(O)C(=O)O","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","pKa2",5.149,50,"m=0.01-0.1","E1d, R3d","Reliable","E2","Thermodynamic quantities are derived from the results",,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Malic acid","serjeant",,"A",, +"serjeant2320","O=C(O)C(O)C(O)C(=O)O","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)","pKa1(meso)",3.17,25,"m=0.01","E1ch, R3d","Reliable","P88","Thermodynamic quantities are also given"," Other values in B108 and T40","butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Tartaric acid","serjeant",,"A",, +"serjeant2320","O=C(O)C(O)C(O)C(=O)O","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)","pKa2(meso)",4.91,25,"m=0.01","E1ch, R3d","Reliable","P88","Thermodynamic quantities are also given"," Other values in B108 and T40","butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Tartaric acid","serjeant",,"A",, +"serjeant2320","O=C(O)C(O)C(O)C(=O)O","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)","pKa1(D)",3.03,25,"C=0.001","E3bg, R3d","Approximate","D41",," Other values in B108 and T40","butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Tartaric acid","serjeant",,"A",, +"serjeant2320","O=C(O)C(O)C(O)C(=O)O","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)","pKa2(D)",4.46,25,"C=0.001","E3bg, R3d","Approximate","D41",," Other values in B108 and T40","butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Tartaric acid","serjeant",,"A",, +"serjeant2320","O=C(O)C(O)C(O)C(=O)O","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)","pKa1(D and DL)",3.03,25,"C=0.004-0.008","C2, R1a","Approximate","D41",," Other values in B108 and T40","butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Tartaric acid","serjeant",,"A",, +"serjeant2320","O=C(O)C(O)C(O)C(=O)O","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)","pKa1(meso)",3.29,25,"C=0.001","E3bg, R3d","Approximate","D41",," Other values in B108 and T40","butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Tartaric acid","serjeant",,"A",, +"serjeant2320","O=C(O)C(O)C(O)C(=O)O","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)","pKa2(meso)",4.92,25,"C=0.001","E3bg, R3d","Approximate","D41",," Other values in B108 and T40","butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Tartaric acid","serjeant",,"A",, +"serjeant2320","O=C(O)C(O)C(O)C(=O)O","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)","pKa1(meso)",3.22,25,"C=0.0036-0.008","C2, R1a","Approximate","D41",," Other values in B108 and T40","butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Tartaric acid","serjeant",,"A",, +"serjeant2320","O=C(O)C(O)C(O)C(=O)O","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)","pKa1",2.89,20,"C=0.0036-0.008","E3bg","Approximate","F41",," Other values in B108 and T40","butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Tartaric acid","serjeant",,"A",, +"serjeant2320","O=C(O)C(O)C(O)C(=O)O","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)","pKa2",4.52,20,"C=0.0036-0.008","E3bg","Approximate","F41",," Other values in B108 and T40","butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Tartaric acid","serjeant",,"A",, +"serjeant2320","O=C(O)C(O)C(O)C(=O)O","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)","pKa1",2.6,25,"C=0.004, I=1.0(KNO3), concentration constants","E3bg","Approximate","R3",," Other values in B108 and T40","butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Tartaric acid","serjeant",,"A",, +"serjeant2320","O=C(O)C(O)C(O)C(=O)O","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)","pKa2",3.77,25,"C=0.004, I=1.0(KNO3), concentration constants","E3bg","Approximate","R3",," Other values in B108 and T40","butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Tartaric acid","serjeant",,"A",, +"serjeant2320","O=C(O)C(O)C(O)C(=O)O","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)","pKa3",14.4,25,"I=1 (KCl-NaOH)","SOL","Uncertain","D14",," Other values in B108 and T40","butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Tartaric acid","serjeant",,"A",, +"serjeant2320","O=C(O)C(O)C(O)C(=O)O","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)","pKa3",14.3,25,"I=3","SOL","Uncertain","D14",," Other values in B108 and T40","butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Tartaric acid","serjeant",,"A","25 (assumed)", +"serjeant2321","O=C(O)C(O)(O)C(O)(O)C(=O)O","InChI=1S/C4H6O8/c5-1(6)3(9,10)4(11,12)2(7)8/h9-12H,(H,5,6)(H,7,8)","pKa1",1.95,25,,"E3bg","Approximate","P19",,,"butanedioic acid, tetrahydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2321","O=C(O)C(O)(O)C(O)(O)C(=O)O","InChI=1S/C4H6O8/c5-1(6)3(9,10)4(11,12)2(7)8/h9-12H,(H,5,6)(H,7,8)","pKa2",4,25,,"E3bg","Approximate","P19",,,"butanedioic acid, tetrahydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2322","CC(C)C=O","InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3","pKa1",13.77,25,"C=0.107 (pK of hydrate)","O5","Uncertain","H41",,,"propanal, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2323","CCCC(=O)O","InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)","pKa1",4.83,25,"C=0.01","E3bg","Approximate","Y5",,,"Butanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Butyric acid","serjeant",,"A",, +"serjeant2323","CCCC(=O)O","InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)","pKa1",4.82,25,"m=0.01, Equation given for temperature variation","C2, R1b","Approximate","E13",,,"Butanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Butyric acid","serjeant",,"A",, +"serjeant2323","CCCC(=O)O","InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)","pKa1",4.91,50,"m=0.01, Equation given for temperature variation","C2, R1b","Approximate","E13",,,"Butanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Butyric acid","serjeant",,"A",, +"serjeant2323","CCCC(=O)O","InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)","pKa1",5.09,100,"m=0.01, Equation given for temperature variation","C2, R1b","Uncertain","E13",,,"Butanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Butyric acid","serjeant",,"A",, +"serjeant2323","CCCC(=O)O","InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)","pKa1",5.34,150,"m=0.01, Equation given for temperature variation","C2, R1b","Uncertain","E13",,,"Butanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Butyric acid","serjeant",,"A",, +"serjeant2323","CCCC(=O)O","InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)","pKa1",5.7,200,"m=0.01, Equation given for temperature variation","C2, R1b","Uncertain","E13",,,"Butanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Butyric acid","serjeant",,"A",, +"serjeant2323","CCCC(=O)O","InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)","pKa1",6,225,"m=0.01, Equation given for temperature variation","C2, R1b","Uncertain","E13",,,"Butanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Butyric acid","serjeant",,"A",, +"serjeant2323","CCCC(=O)O","InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)","pKa1",4.8,23,"C=0.01","E3bg","Approximate","D45","Values in mixed solvents are also given",,"Butanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Butyric acid","serjeant",,"A",, +"serjeant2323","CCCC(=O)O","InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)","pKa1",4.82,25,"C=0.01",,,"S88",,,"Butanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Butyric acid","serjeant",,"A",, +"serjeant2323","CCCC(=O)O","InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)","pKa1",4.8,25,"C=0.01","E3bg","Uncertain","C57",,,"Butanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Butyric acid","serjeant",,"A",, +"serjeant2324","CC(C)C(=O)O","InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)","pKa1",4.64,25,"I=0.5(NaClO4), concentration constant","E3bg","Approximate","S105",,,"propanoic acid, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Isobutyric acid","serjeant",,"A",, +"serjeant2324","CC(C)C(=O)O","InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)","pKa1",4.598,25,"I=0.1, concentration constant","E3bg","Approximate","C60","Values in mixed solvents are also given",,"propanoic acid, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Isobutyric acid","serjeant",,"A",, +"serjeant2325","CCOCC(=O)O","InChI=1S/C4H8O3/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)","pKa1",3.46,20,"I=1.0(NaClO4), concentration constant","E3bg","Approximate","S8",,,"acetic acid, ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2325","CCOCC(=O)O","InChI=1S/C4H8O3/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)","pKa1",3.84,25,"C=0.01, mixed constant","E3bg","Approximate","M82",,,"acetic acid, ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2326","CCC(O)C(=O)O","InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)","pKa1",3.81,31,,"E3bg","Approximate","C83",,,"butanoic acid, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2327","CC(O)CC(=O)O","InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)","pKa1",4.4,31,,"E3bg","Approximate","C83",,,"butanoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2328","CCCC(=O)OO","InChI=1S/C4H8O3/c1-2-3-4(5)7-6/h6H,2-3H2,1H3","pKa1",8.2,21.5,"C=0.1","E3bg","Uncertain","E27",,,"Peroxybutanoic acid","['OPSIN_name1', 'pubchem_name1']",2,,"serjeant",,"A",, +"serjeant2329","CC(C)(O)C(=O)O","InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)","pKa1",3.776,25,"I=0.1, concentration constant","E3bg","Approximate","C60","Values in mixed solvents are also given",,"propanoic acid, 2-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2329","CC(C)(O)C(=O)O","InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)","pKa1",4,25,"I=0.05-2.0","E3bg, R4","Approximate","D22",,,"propanoic acid, 2-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2329","CC(C)(O)C(=O)O","InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)","pKa1",3.75,25,"I=0.5(NaClO4), concentration constant","E3bg","Approximate","S105",,,"propanoic acid, 2-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2329","CC(C)(O)C(=O)O","InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)","pKa1",3.61,25,"I=0.5, mixed constant","E3bg","Uncertain","L77",,,"propanoic acid, 2-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2330","O=C(O)C(O)(CO)CO","InChI=1S/C4H8O5/c5-1-4(9,2-6)3(7)8/h5-6,9H,1-2H2,(H,7,8)","pKa1",3.29,25,"I=0.5(NaClO4), concentration constant","E3bg","Approximate","S105",,,"2,3-dihydroxy-2-hydroxymethyl- Propanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2331","CCCCO","InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","pKa1",16.1,25,,"KIN","Uncertain","M126",,,"1-Butanol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2332","CCC(C)O","InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3","pKa1",17.6,25,,"KIN","Uncertain","M126",,,"2-Butanol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2333","CC(C)(C)O","InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3","pKa1",19.2,25,,"KIN","Uncertain","M126",,,"2-Propanol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2334","OCCCCO","InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2","pKa1",15.1,25,,"KIN","Uncertain","M126",,,"1,4-Butanediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2335","CC(C)(C)OO","InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3","pKa1",12.8,20,,"O5","Uncertain","E27",,,"tert-Butyl hydroperoxide","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2336","CC(C)COO","InChI=1S/C4H10O2/c1-4(2)3-6-5/h4-5H,3H2,1-2H3","pKa1",12.8,20,,"O5","Uncertain","E27",,,"Isobutyl hydroperoxide","['OPSIN_name1', 'pubchem_name1']",2,,"serjeant",,"A",, +"serjeant2337","CC(C)(C)S","InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3","pKa1",11.22,25,"C=0.0001 heat of ionization=5.30 kcal/mole","O5","Approximate","I20",,,"2-Propanethiol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2337","CC(C)(C)S","InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3","pKa1",11,25,"1% ethanol","O5","Uncertain","K57",,,"2-Propanethiol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant2338","OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F","InChI=1S/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H","pKa1",5.2,,"Conditions not stated",,"Uncertain","F14",,,"2-propanol, 1,1,1,3,3,3-hexafluoro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2338","OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F","InChI=1S/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H","pKa1",5.4,25,"Conditions not stated","E3bg","Uncertain","D65",,,"2-propanol, 1,1,1,3,3,3-hexafluoro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2338","OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F","InChI=1S/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H","pKa1",5.4,25,"Mixed constant","E3bg","Uncertain","K37",,,"2-propanol, 1,1,1,3,3,3-hexafluoro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2339","O=C/C(Cl)=C(/Cl)C(=O)O","InChI=1S/C4H2Cl2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)/b3-2-","pKa1",4.2,25,,"E",,"V11",,,"2-Butenoic acid, 2,3-dichloro-4-oxo-","['manual_inconsistent']",1,"Mucochloric acid","serjeant",,"A",, +"serjeant2340","O=C(O)c1nnc(C(=O)O)nn1","InChI=1S/C4H2N4O4/c9-3(10)1-5-7-2(4(11)12)8-6-1/h(H,9,10)(H,11,12)","pKa1",2.8,"not_stated",,"E3bg","Uncertain","M56",,,"1,2,4,5-Tetrazine-3,6-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2342","O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1","InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)","pKa1",5.55,20,"C=0.001","E3bg","Approximate","B129",,,"pyrimidine-2,4(14,3H)-dione, 5-nitro-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"5-Nitrouracil","serjeant",,"A",, +"serjeant2342","O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1","InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)","pKa2",11.3,20,"C=0.001","E3bg","Uncertain","B129",,,"pyrimidine-2,4(14,3H)-dione, 5-nitro-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"5-Nitrouracil","serjeant",,"A","20 (assumed)", +"serjeant2342","O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1","InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)","pKa1",5.56,25,"titrant (CH3)4NOH","E3bg","Approximate","J16",,,"pyrimidine-2,4(14,3H)-dione, 5-nitro-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"5-Nitrouracil","serjeant",,"A",, +"serjeant2343","CC(O)(C(F)(F)F)C(F)(F)F","InChI=1S/C4H4F6O/c1-2(11,3(5,6)7)4(8,9)10/h11H,1H3","pKa1",9.6,,"Conditions not stated",,"Uncertain","F14",,,"2-Propanol, 1,1,1,3,3,3-hexafluoro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2344","O=C(O)c1c[nH]cn1","InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)","pKaH1",2.01,20,"C=0.01, I=0.10(NaCl)","E3bg","Uncertain","L58",,,"4-Imidazolecarboxylic-acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"AH",, +"serjeant2344","O=C(O)c1c[nH]cn1","InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)","pKa1",6.26,20,"C=0.01, I=0.10(NaCl)","E3bg","Uncertain","L58",,,"4-Imidazolecarboxylic-acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2344","O=C(O)c1c[nH]cn1","InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)","pKa1",6.02,25,"C=0.0001, I=0.10(NaCl), mixed constant","O5","Approximate","L58",,,"4-Imidazolecarboxylic-acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2345","O=C(O)c1cc[nH]n1","InChI=1S/C4H4N2O2/c7-4(8)3-1-2-5-6-3/h1-2H,(H,5,6)(H,7,8)","pKa1",3.74,25,"C=0.01","E3bg","Uncertain","H1",,,"3-Pyrazolecarboxylic acid","['manual_inconsistent']",1,,"serjeant",,"A","Room temp", +"serjeant2346","O=c1ccc(=O)[nH][nH]1","InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)","pKa1",5.67,25,"C=0.0002","E3bg","Approximate","M32",,,"Pyridazine-3,6(1H,2H)-dione","['manual_inconsistent']",1,"Maleic hydrazide","serjeant",,"A",, +"serjeant2346","O=c1ccc(=O)[nH][nH]1","InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)","pKa2",13.3,25,"C=0.0002","O","Uncertain","M32",,,"Pyridazine-3,6(1H,2H)-dione","['manual_inconsistent']",1,"Maleic hydrazide","serjeant",,"A",, +"serjeant2347","O=c1cc[nH]c(=O)[nH]1","InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","pKa1",9.38,20,"C=0.01","E3bg","Uncertain","A36",,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Uracil","serjeant",,"A",, +"serjeant2347","O=c1cc[nH]c(=O)[nH]1","InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","pKa2",12,20,"C=0.01","E3bg","Uncertain","A36",,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Uracil","serjeant",,"A",, +"serjeant2347","O=c1cc[nH]c(=O)[nH]1","InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","pKa1",9.45,,"Conditions not stated","O5","Uncertain","G33",,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Uracil","serjeant",,"A",, +"serjeant2347","O=c1cc[nH]c(=O)[nH]1","InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","pKa1",9.43,25,"C=0.001","E3bg","Approximate","G62",,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Uracil","serjeant",,"A",, +"serjeant2347","O=c1cc[nH]c(=O)[nH]1","InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","pKa2","13.3-14.2",25,"C=0.001","E3bg","Approximate","G62",,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Uracil","serjeant",,"A","25 (assumed)", +"serjeant2347","O=c1cc[nH]c(=O)[nH]1","InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","pKa1",9.43,25,"Titrant (CH3)4NOH","E3bg","Approximate","J16",,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Uracil","serjeant",,"A",, +"serjeant2347","O=c1cc[nH]c(=O)[nH]1","InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","pKa2",">13.2",25,"Titrant (CH3)4NOH","O5","Approximate","J16",,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Uracil","serjeant",,"A","25 (assumed)", +"serjeant2347","O=c1cc[nH]c(=O)[nH]1","InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","pKa1",9.51,25,"Titrant (CH3)4NOH","O5","Approximate","N8",,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Uracil","serjeant",,"A",, +"serjeant2348","O=c1cc(O)[nH]cn1","InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)","pKa1",5.4,20,"C=0.02 (Unstable to alkali)","E3bg","Uncertain","A36",,,"pyrimidin-4(1H)-one, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2349","O=c1[nH]cc(O)c(=O)[nH]1","InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)","pKa1",8.11,20,"C=0.01","E3bg","Approximate","A36",,,"pyrimidine-2,4(1H,3H)-dione, 5-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Isobarbituric acid","serjeant",,"A",, +"serjeant2349","O=c1[nH]cc(O)c(=O)[nH]1","InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)","pKa2",11.48,20,"C=0.01","E3bg","Approximate","A36",,,"pyrimidine-2,4(1H,3H)-dione, 5-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Isobarbituric acid","serjeant",,"A",, +"serjeant2350","O=c1cc(O)[nH]c(=O)[nH]1","InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)","pKa1",3.99,25,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2350","O=c1cc(O)[nH]c(=O)[nH]1","InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)","pKa1",4.02,25,"C=0.000009, I=0.003-0.03","O3","Approximate","A67",,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2350","O=c1cc(O)[nH]c(=O)[nH]1","InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)","pKa1",4.12,,"Conditions not stated","E3bg","Uncertain","M68",,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2350","O=c1cc(O)[nH]c(=O)[nH]1","InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)","pKa1",3.9,25,"Conditions not stated","O5","Uncertain","F32",,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2350","O=c1cc(O)[nH]c(=O)[nH]1","InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)","pKa2",12.5,25,"Conditions not stated","O5","Uncertain","F32",,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2350","O=c1cc(O)[nH]c(=O)[nH]1","InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)","pKa1",3.969,15,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2350","O=c1cc(O)[nH]c(=O)[nH]1","InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)","pKa1",3.98,20,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2350","O=c1cc(O)[nH]c(=O)[nH]1","InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)","pKa1",3.999,30,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2350","O=c1cc(O)[nH]c(=O)[nH]1","InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)","pKa1",4.008,35,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2350","O=c1cc(O)[nH]c(=O)[nH]1","InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)","pKa1",4.017,40,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2350","O=c1cc(O)[nH]c(=O)[nH]1","InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)","pKa1",4.025,45,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2350","O=c1cc(O)[nH]c(=O)[nH]1","InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)","pKa1",4.032,50,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2351","Nc1nc(=O)[nH]cc1[N+](=O)[O-]","InChI=1S/C4H4N4O3/c5-3-2(8(10)11)1-6-4(9)7-3/h1H,(H3,5,6,7,9)","pKa1",7.43,20,"C=0.001","E3bg","Approximate","B129",,,"pyrimidin-2(1H)-one, 4-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2352","Nc1nc(=O)c([N+](=O)[O-])c[nH]1","InChI=1S/C4H4N4O3/c5-4-6-1-2(8(10)11)3(9)7-4/h1H,(H3,5,6,7,9)","pKa1",6.7,20,"C=0.001","E3bg","Approximate","B129",,,"pyrimidin-4(1H)-one, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2353","COC(=O)C(C#N)[N+](=O)[O-]","InChI=1S/C4H4N2O4/c1-10-4(7)3(2-5)6(8)9/h3H,1H3","pKa1",-5.2,20,"In aq. H2SO4, H_ scale","O6","Uncertain","I24",,,"Methyl 2-cyano-2-nitroacetate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"H2SO4" +"serjeant2354","O=C(O)C(Cl)C(Cl)C(=O)O","InChI=1S/C4H4Cl2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)","pKa1(DL)",1.68,25,"C=0.005","E3bg, R3d","Approximate","D41",,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2354","O=C(O)C(Cl)C(Cl)C(=O)O","InChI=1S/C4H4Cl2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)","pKa2(DL)",3.18,25,"C=0.005","E3bg, R3d","Approximate","D41",,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2354","O=C(O)C(Cl)C(Cl)C(=O)O","InChI=1S/C4H4Cl2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)","pKa1(DL)",1.6,25,"C=0.06-0.11","C2, R1a","Approximate","D41",,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2354","O=C(O)C(Cl)C(Cl)C(=O)O","InChI=1S/C4H4Cl2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)","pKa1(meso)",1.74,25,"C=0.005","E3bg, R3d","Approximate","D41",,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2354","O=C(O)C(Cl)C(Cl)C(=O)O","InChI=1S/C4H4Cl2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)","pKa2(meso)",3.24,25,"C=0.005","E3bg, R3d","Approximate","D41",,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2354","O=C(O)C(Cl)C(Cl)C(=O)O","InChI=1S/C4H4Cl2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)","pKa1(meso)",1.65,25,"C=0.07-0.12","C2, R1a","Approximate","D41",,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2355","O=C(O)C(Br)C(Br)C(=O)O","InChI=1S/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)","pKa1(DL*)",1.48,25,"C=0.078-0.102. *DL-isomer - reacts with water. Rate increases as pH is increased","C2, R1a","Approximate","D41",,,"butanedioic acid, 2,3-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2355","O=C(O)C(Br)C(Br)C(=O)O","InChI=1S/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)","pKa1(meso)",1.42,25,"C=0.005","E3bg, R3d","Approximate","D41",,,"butanedioic acid, 2,3-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2355","O=C(O)C(Br)C(Br)C(=O)O","InChI=1S/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)","pKa2(meso)",2.97,25,"C=0.005","E3bg, R3d","Approximate","D41",,,"butanedioic acid, 2,3-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2355","O=C(O)C(Br)C(Br)C(=O)O","InChI=1S/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)","pKa1(meso)",1.42,25,"C=0.005","C2, R1a","Approximate","D41",,,"butanedioic acid, 2,3-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant2356","[Se]=c1cc[nH]c(=[Se])[nH]1","InChI=1S/C4H4N2Se2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","pKa1",5.5,,"C=0.005","E3bg","Uncertain","M67",,,"Pyrimidine-2,4(1H,3H)-diselone","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2357","O=C1NCc2[nH]nnc2N1","InChI=1S/C4H5N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h1H2,(H3,5,6,7,8,9,10)","pKaH1",-1.36,20,"C=0.00002","O5","Uncertain","A33",,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2357","O=C1NCc2[nH]nnc2N1","InChI=1S/C4H5N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h1H2,(H3,5,6,7,8,9,10)","pKa1",8.03,20,"C=0.00002","O5","Uncertain","A33",,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2357","O=C1NCc2[nH]nnc2N1","InChI=1S/C4H5N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h1H2,(H3,5,6,7,8,9,10)","pKa2",14.48,20,"C=0.00002","O5","Uncertain","A33",,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2358","NCC#CC(=O)O","InChI=1S/C4H5NO2/c5-3-1-2-4(6)7/h3,5H2,(H,6,7)","pKaH1",1.8,20,"Mixed constants","E3bg","Approximate","B39",,,"2-Butynoic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2358","NCC#CC(=O)O","InChI=1S/C4H5NO2/c5-3-1-2-4(6)7/h3,5H2,(H,6,7)","pKa1",8.34,20,"Mixed constants","E3bg","Approximate","B39",,,"2-Butynoic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2359","O=C1CNC(=O)C1","InChI=1S/C4H5NO2/c6-3-1-4(7)5-2-3/h1-2H2,(H,5,7)","pKa1",6.4,,"Conditions not stated","O5","Uncertain","M109",,,"2,4-Pyrrolidinedione","['manual_inconsistent']",1,"Tetramic acid","serjeant",,"A",, +"serjeant2360","O=C1CCC(=O)N1","InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)","pKa1",9.7,,"I=0.1(KNO3)","E3bg","Uncertain","C62",,,"2,5-Pyrrolidinedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Succinimide","serjeant",,"A",, +"serjeant2360","O=C1CCC(=O)N1","InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)","pKa1",9.62,25,"I=0.1(KNO3)","E1cg","Approximate","W6","Thermodynamic quantities are also given",,"2,5-Pyrrolidinedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Succinimide","serjeant",,"A",, +"serjeant2360","O=C1CCC(=O)N1","InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)","pKa1",9.38,25,"I=0.1(KNO3)","E3bg","Approximate","C10",,,"2,5-Pyrrolidinedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Succinimide","serjeant",,"A",, +"serjeant2361","O=c1nc(NO)cc[nH]1","InChI=1S/C4H5N3O2/c8-4-5-2-1-3(6-4)7-9/h1-2,9H,(H2,5,6,7,8)","pKa1",2.8,,"Conditions not stated","O5","Uncertain","J7",,,"pyrimidin-2(1-H)-one, 4-hydroxyamino-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2362","Cn1ncc(=O)[nH]c1=O","InChI=1S/C4H5N3O2/c1-7-4(9)6-3(8)2-5-7/h2H,1H3,(H,6,8,9)","pKa1",6.99,25,"C=0.001","E3bg","Approximate","G62",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Azauracil 1-methyl","serjeant",,"A",, +"serjeant2362","Cn1ncc(=O)[nH]c1=O","InChI=1S/C4H5N3O2/c1-7-4(9)6-3(8)2-5-7/h2H,1H3,(H,6,8,9)","pKa1",6.99,25,"Titrant (CH3)4NOH","E3bg","Approximate","J16",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Azauracil 1-methyl","serjeant",,"A",, +"serjeant2363","Cn1c(=O)cn[nH]c1=O","InChI=1S/C4H5N3O2/c1-7-3(8)2-5-6-4(7)9/h2H,1H3,(H,6,9)","pKa1",9.52,25,"C=0.001","E3bg","Approximate","G62",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Azauracil 3-methyl","serjeant",,"A",, +"serjeant2363","Cn1c(=O)cn[nH]c1=O","InChI=1S/C4H5N3O2/c1-7-3(8)2-5-6-4(7)9/h2H,1H3,(H,6,9)","pKa1",9.25,25,"Titrant (CH3)4NOH","E3bg","Approximate","J16",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Azauracil 3-methyl","serjeant",,"A",, +"serjeant2364","Cc1n[nH]c(=O)[nH]c1=O","InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)","pKa1",7.42,25,"C=0.01","E3bg","Approximate","K9",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"6-Azauracil, 5-methyl","serjeant",,"A",, +"serjeant2364","Cc1n[nH]c(=O)[nH]c1=O","InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)","pKa1",7.48,25,"Titrant (CH3)4NOH","E3bg","Approximate","J16",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"6-Azauracil, 5-methyl","serjeant",,"A",, +"serjeant2364","Cc1n[nH]c(=O)[nH]c1=O","InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)","pKa2",13.4,25,"Titrant (CH3)4NOH","O5","Uncertain","J16",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"6-Azauracil, 5-methyl","serjeant",,"A","25 (assumed)", +"serjeant2364","Cc1n[nH]c(=O)[nH]c1=O","InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)","pKa1",7.6,"not_stated","C=0.005","E3bg","Uncertain","C28",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"6-Azauracil, 5-methyl","serjeant",,"A",, +"serjeant2365","Cn1cnc(=O)[nH]c1=O","InChI=1S/C4H5N3O2/c1-7-2-5-3(8)6-4(7)9/h2H,1H3,(H,6,8,9)","pKa1",8.15,25,"Titrant (CH3)4NOH","E3bg","Approximate","J16",,,"1,3,5-Triazine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"5-Azauracil, 1-methyl","serjeant",,"A",, +"serjeant2366","Cn1c(=O)nc[nH]c1=O","InChI=1S/C4H5N3O2/c1-7-3(8)5-2-6-4(7)9/h2H,1H3,(H,5,6,8,9)","pKa1",6.58,25,"Titrant (CH3)4NOH","E3bg","Approximate","J16",,,"1,3,5-Triazine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"5-Azauracil, 3-methyl","serjeant",,"A",, +"serjeant2367","Cc1nc(=O)[nH]c(=O)[nH]1","InChI=1S/C4H5N3O2/c1-2-5-3(8)7-4(9)6-2/h1H3,(H2,5,6,7,8,9)","pKa1",7.23,25,"Titrant (CH3)4NOH","E3bg","Approximate","P69",,,"1,3,5-Triazine-2,4(1H,3H)-dione, 6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"5-Azauracil, 6-methyl","serjeant",,"A",, +"serjeant2367","Cc1nc(=O)[nH]c(=O)[nH]1","InChI=1S/C4H5N3O2/c1-2-5-3(8)7-4(9)6-2/h1H3,(H2,5,6,7,8,9)","pKa1",7.21,25,"Titrant (CH3)4NOH","E3bg","Approximate","J16",,,"1,3,5-Triazine-2,4(1H,3H)-dione, 6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"5-Azauracil, 6-methyl","serjeant",,"A",, +"serjeant2368","COc1nc[nH]c(=O)n1","InChI=1S/C4H5N3O2/c1-9-4-6-2-5-3(8)7-4/h2H,1H3,(H,5,6,7,8)","pKa1",6.92,25,,"E3bg","Approximate","P69",,,"1,3,5-Triazin-2(1H)-one, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2369a","CC=C(Cl)C(=O)O","InChI=1S/C4H5ClO2/c1-2-3(5)4(6)7/h2H,1H3,(H,6,7)","pKa1",2.8,23,"C=0.01","E3bg","Approximate","D45","Values in mixed solvents are also given",,"2-Butenoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2369b","CC=C(Cl)C(=O)O","InChI=1S/C4H5ClO2/c1-2-3(5)4(6)7/h2H,1H3,(H,6,7)","pKa1",3.22,23,"C=0.01","E3bg","Approximate","D45","Values in mixed solvents are also given",,"2-Butenoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2370b","C/C(Cl)=C/C(=O)O","InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-","pKa1",3.91,25,"C=0.01","E3bg","Approximate","L17",,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2370a","C/C(Cl)=C/C(=O)O","InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-","pKa1",4.07,25,"C=0.01","E3bg","Approximate","L17",,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2370b","C/C(Cl)=C/C(=O)O","InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-","pKa1",3.95,25,"C=0.01","E3bg","Approximate","B112",,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2370a","C/C(Cl)=C/C(=O)O","InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-","pKa1",4.1,25,"C=0.01","E3bg","Approximate","B112",,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2370b","C/C(Cl)=C/C(=O)O","InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-","pKa1",3.93,23,"C=0.01","E3bg","Approximate","D45","Values in mixed solvents are also given",,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2370a","C/C(Cl)=C/C(=O)O","InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-","pKa1",4.09,23,"C=0.01","E3bg","Approximate","D45","Values in mixed solvents are also given",,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2371b","ClC/C=C/C(=O)O","InChI=1S/C4H5ClO2/c5-3-1-2-4(6)7/h1-2H,3H2,(H,6,7)/b2-1+","pKa1",4.15,23,"C=0.01","E3bg","Approximate","D45",,,"2-Butenoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2372","C=CC(Cl)C(=O)O","InChI=1S/C4H5ClO2/c1-2-3(5)4(6)7/h2-3H,1H2,(H,6,7)","pKa1",2.55,23,"C=0.01","E3bg","Approximate","D45","Values in mixed solvents are also given",,"3-Butenoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2373a","Cl\C=C/CC(=O)O","InChI=1S/C4H5ClO2/c5-3-1-2-4(6)7/h1,3H,2H2,(H,6,7)/b3-1-","pKa1",4.07,23,"C=0.01","E3bg","Approximate","D45","Values in mixed solvents are also given",,"3-Butenoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2373b","Cl/C=C/CC(=O)O","InChI=1S/C4H5ClO2/c5-3-1-2-4(6)7/h1,3H,2H2,(H,6,7)/b3-1+","pKa1",4.12,23,"C=0.01","E3bg","Approximate","D45","Values in mixed solvents are also given",,"3-Butenoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2374b","CC(=CCl)C(=O)O","InChI=1S/C4H5ClO2/c1-3(2-5)4(6)7/h2H,1H3,(H,6,7)","pKa1",4.04,"not_stated",,"E3bg","Uncertain","F11",,,"propenoic acid, 3-chloro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2374a","CC(=CCl)C(=O)O","InChI=1S/C4H5ClO2/c1-3(2-5)4(6)7/h2H,1H3,(H,6,7)","pKa1",3.04,"not_stated",,"E3bg","Uncertain","F11",,,"propenoic acid, 3-chloro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2375b","CC(Br)=CC(=O)O","InChI=1S/C4H5BrO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)","pKa1",3.74,25,"C=0.01","E3bg","Approximate","L17",,,"2-Butenoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2375a","CC(Br)=CC(=O)O","InChI=1S/C4H5BrO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)","pKa1",3.98,25,"C=0.01","E3bg","Approximate","L17",,,"2-Butenoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2376b","CC(I)=CC(=O)O","InChI=1S/C4H5IO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)","pKa1",3.77,25,"C=0.01","E3bg","Approximate","L17",,,"2-Butenoic acid, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2376a","CC(I)=CC(=O)O","InChI=1S/C4H5IO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)","pKa1",3.9,25,"C=0.01","E3bg","Approximate","L17",,,"2-Butenoic acid, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2377","O=C1CCC(=O)N1O","InChI=1S/C4H5NO3/c6-3-1-2-4(7)5(3)8/h8H,1-2H2","pKa1",6,2,"Conditions not stated","E3bg","Uncertain","A50",,,"2,5-Pyrrolidinedione, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Succinimide, N-hydroxy","serjeant",,"A",, +"serjeant2378","O=c1[nH]c(C=NO)nc(=NO)[nH]1","InChI=1S/C4H5N5O3/c10-4-7-2(1-5-11)6-3(8-4)9-12/h1,11-12H,(H2,6,7,8,9,10)","pKa1",1.66,25,"I=0.3(NaClO4)","O5","Uncertain","C2",,,"1,3,5-Triazine-2-carbaldehyde oxime, 3,4,5,6-tetrahydro-6-hydroxyimino-4-oxo-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2378","O=c1[nH]c(C=NO)nc(=NO)[nH]1","InChI=1S/C4H5N5O3/c10-4-7-2(1-5-11)6-3(8-4)9-12/h1,11-12H,(H2,6,7,8,9,10)","pKa2",9.15,25,"I=0.3(NaClO4)","O5","Approximate","C2",,,"1,3,5-Triazine-2-carbaldehyde oxime, 3,4,5,6-tetrahydro-6-hydroxyimino-4-oxo-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","25 (assumed)", +"serjeant2379","N#CCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H5N3O4/c5-3-1-2-4(6(8)9)7(10)11/h4H,1-2H2","pKa1",3.45,25,"I=0.05(phthalate buffers), mixed constant","O5","Approximate","S77",,,"butanenitrile, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2379","N#CCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H5N3O4/c5-3-1-2-4(6(8)9)7(10)11/h4H,1-2H2","pKa1",2.5,20,"I=0.05(phthalate buffers), mixed constant","O5","Approximate","T58a",,,"butanenitrile, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2380","O=C(O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H5N3O8/c8-3(9)1-2-4(5(10)11,6(12)13)7(14)15/h1-2H2,(H,8,9)","pKa1",3.64,25,"C=0.01","E3bg","Uncertain","F5",,,"4,4,4-trinitro- Butanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2381","O=C(O)C(O)CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H5N3O9/c8-2(3(9)10)1-4(5(11)12,6(13)14)7(15)16/h2,8H,1H2,(H,9,10)","pKa1",3.05,25,"C=0.01","E3bg","Approximate","F5",,,"2-hydroxy-4,4,4-trinitro- Butanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2382","Cn1ncc(=S)[nH]c1=S","InChI=1S/C4H5N3S2/c1-7-4(9)6-3(8)2-5-7/h2H,1H3,(H,6,8,9)","pKa1",5.76,25,"C=0.001","E3bg","Approximate","G63",,,"1,2,4-Triazine-3,5(2H,4H)-dithione, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2383","Cn1c(=S)cn[nH]c1=S","InChI=1S/C4H5N3S2/c1-7-3(8)2-5-6-4(7)9/h2H,1H3,(H,6,9)","pKa1",7.37,25,"C=0.001","E3bg","Approximate","G63",,,"1,2,4-Triazine-3,5(2H,4H)-dithione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2384","Cc1n[nH]c(=S)[nH]c1=S","InChI=1S/C4H5N3S2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)","pKa1",6.1,25,"C=0.001","E3bg","Approximate","J17",,,"1,2,4-Triazine-3,5(2H,4H)-dithione, 6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2385","Cc1n[nH]c(N)nc1=O","InChI=1S/C4H6N4O/c1-2-3(9)6-4(5)8-7-2/h1H3,(H3,5,6,8,9)","pKa1",2.19,25,,"O5","Approximate","P70",,,"1,2,4-Triazin-5(2H)-one, 3-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2386","Cn1c(N)nncc1=O","InChI=1S/C4H6N4O/c1-8-3(9)2-6-7-4(8)5/h2H,1H3,(H2,5,7)","pKa1",3.95,25,,"O5","Approximate","P70",,,"1,2,4-Triazin-5(4H)-one, 3-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2387","C=CCOC(=S)S","InChI=1S/C4H6OS2/c1-2-3-5-4(6)7/h2H,1,3H2,(H,6,7)","pKa1",1.52,"not_stated",,"O5","Uncertain","Z2",,,"methanedithioic acid, allyloxy-","['manual_inconsistent']",1,"Xanthic acid allyl","serjeant",,"A",, +"serjeant2388","CC1(CC(=O)O)N=N1","InChI=1S/C4H6N2O2/c1-4(5-6-4)2-3(7)8/h2H2,1H3,(H,7,8)","pKa1",3.9,25,,"E3bg","Uncertain","C57",,,"3H-Diazurin-3-ylacetic acid, 3-methyl-","['manual_no_smiles']",1,"Butanoic acid, 3,3-(NN')azo","serjeant",,"A",, +"serjeant2389","CN1CC(=O)NC1=O","InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)","pKa1",9.09,25,"I=0.1(KNO3)","E3bg","Approximate","C10",,,"imidazolidine-2,4-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Hydantoin, 1-methyl","serjeant",,"A",, +"serjeant2389","CN1CC(=O)NC1=O","InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)","pKa1",9.2,25,"C=0.001","E3bg","Approximate","G62",,,"imidazolidine-2,4-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Hydantoin, 1-methyl","serjeant",,"A",, +"serjeant2390","CN1C(=O)CNC1=O","InChI=1S/C4H6N2O2/c1-6-3(7)2-5-4(6)8/h2H2,1H3,(H,5,8)","pKa1",">11",25,"C=0.001","E3bg",,"G62",,,"imidazolidine-2,4-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Hydantoin, 3-methyl","serjeant",,"A",, +"serjeant2391","CC1NC(=O)NC1=O","InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)","pKa1",9.07,25,"I=0.1(KNO3)","E3bg","Approximate","C10",,,"imidazolidine-2,4-dione, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Hydantoin, 5-methyl","serjeant",,"A",, +"serjeant2392","N#CCC(N)C(=O)O","InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)","pKaH1",1.7,20,"C=0.05","E3bg","Uncertain","R21",,,"propanoic acid, 2-amino-3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2392","N#CCC(N)C(=O)O","InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)","pKa1",7.4,20,"C=0.05","E3bg","Uncertain","R21",,,"propanoic acid, 2-amino-3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2394","O=C1CCNC(=O)N1","InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)","pKa1",11.74,,,"O",,"P83",,,"Pyrimidine-2,4(1H,3H)-dione,5,6-dihydro-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"5,6-Dihydrouracil","serjeant",,"A",, +"serjeant2395","O=C1Nc2nn[nH]c2C(NO)N1","InChI=1S/C4H6N6O2/c11-4-5-2-1(7-10-8-2)3(6-4)9-12/h3,9,12H,(H3,5,6,7,8,10,11)","pKaH1",-1.43,20,,"O6","Uncertain","A35",,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-7-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2395","O=C1Nc2nn[nH]c2C(NO)N1","InChI=1S/C4H6N6O2/c11-4-5-2-1(7-10-8-2)3(6-4)9-12/h3,9,12H,(H3,5,6,7,8,10,11)","pKa1",6.45,20,,"O5","Approximate","A35",,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-7-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant2396","OCC(F)(F)C(F)(F)CO","InChI=1S/C4H6F4O2/c5-3(6,1-9)4(7,8)2-10/h9-10H,1-2H2","pKa1",12.1,25,,"E3bg","Very uncertain","M4",,,"1,4-Butanediol, 2,2,3,3-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2396","OCC(F)(F)C(F)(F)CO","InChI=1S/C4H6F4O2/c5-3(6,1-9)4(7,8)2-10/h9-10H,1-2H2","pKa2",13.7,25,,"E3bg","Very uncertain","M4",,,"1,4-Butanediol, 2,2,3,3-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2397","CC(=S)SCC(=O)O","InChI=1S/C4H6O2S2/c1-3(7)8-2-4(5)6/h2H2,1H3,(H,5,6)","pKa1",2.9,25,"I=0.1(NaClO4), concentration constant","E3bg","Uncertain","J9",,,"3-Thiapentanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2397","CC(=S)SCC(=O)O","InChI=1S/C4H6O2S2/c1-3(7)8-2-4(5)6/h2H2,1H3,(H,5,6)","pKa1",2.99,25,"I=0.1(NaClO4), concentration constant","O2","Uncertain","J9",,,"3-Thiapentanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant2398","CC(=O)SCC(=O)O","InChI=1S/C4H6O3S/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)","pKa1",3.23,25,"I=0.1(NaClO4), concentration constant","O2","Approximate","J9",,,"3-Thiapentanoic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2399","C=CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H6N2O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2","pKa1",5.15,5,,"O5","Uncertain","S81",,,"1-Butene, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2399","C=CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H6N2O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2","pKa1",4.99,20,,"O5","Uncertain","S81",,,"1-Butene, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2399","C=CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H6N2O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2","pKa1",4.83,40,,"O5","Uncertain","S81",,,"1-Butene, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2399","C=CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H6N2O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2","pKa1",4.69,60,,"O5","Uncertain","S81",,,"1-Butene, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2399","C=CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H6N2O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2","pKa1",4.92,20,,"O5","Approximate","T58a",,,"1-Butene, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2400","O=C(O)CC(S)C(=O)O","InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)","pKa1",3.15,30,"I=0.1 (KCl), mixed constants","E3bg, R3f","Approximate","C23",," Other values in C41 and K11","butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thiomalic acid","serjeant",,"A",, +"serjeant2400","O=C(O)CC(S)C(=O)O","InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)","pKa2",4.68,30,"I=0.1 (KCl), mixed constants","E3bg, R3f","Approximate","C23",," Other values in C41 and K11","butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thiomalic acid","serjeant",,"A",, +"serjeant2400","O=C(O)CC(S)C(=O)O","InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)","pKa1",3.165,25,"C=0.01, mixed constants","E3bg","Approximate","P73",," Other values in C41 and K11","butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thiomalic acid","serjeant",,"A",, +"serjeant2400","O=C(O)CC(S)C(=O)O","InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)","pKa2",4.67,25,"C=0.01, mixed constants","E3bg","Approximate","P73",," Other values in C41 and K11","butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thiomalic acid","serjeant",,"A",, +"serjeant2400","O=C(O)CC(S)C(=O)O","InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)","pKa3",10.502,25,"C=0.01, mixed constants","E3bg","Approximate","P73",," Other values in C41 and K11","butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thiomalic acid","serjeant",,"A",, +"serjeant2400","O=C(O)CC(S)C(=O)O","InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)","pKa1",2.53,25,"I=1.0(KNO3), concentration constants","E3bg","Approximate","L18",," Other values in C41 and K11","butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thiomalic acid","serjeant",,"A","25 (assumed)", +"serjeant2400","O=C(O)CC(S)C(=O)O","InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)","pKa2",4.44,25,"I=1.0(KNO3), concentration constants","E3bg","Approximate","L18",," Other values in C41 and K11","butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thiomalic acid","serjeant",,"A","25 (assumed)", +"serjeant2400","O=C(O)CC(S)C(=O)O","InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)","pKa3",9.73,25,"I=1.0(KNO3), concentration constants","E3bg","Approximate","L18",," Other values in C41 and K11","butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thiomalic acid","serjeant",,"A","25 (assumed)", +"serjeant2401","O=C(O)CSCC(=O)O","InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa1",3.15,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h","Approximate","S134",," Other values in C8 and S92","3-Thiapentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Thiodiacetic acid","serjeant",,"A",, +"serjeant2401","O=C(O)CSCC(=O)O","InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa2",4.13,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h","Approximate","S134",," Other values in C8 and S92","3-Thiapentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Thiodiacetic acid","serjeant",,"A",, +"serjeant2401","O=C(O)CSCC(=O)O","InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa1",3.24,25,"C<0.001","E3bg","Approximate","S93",," Other values in C8 and S92","3-Thiapentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Thiodiacetic acid","serjeant",,"A",, +"serjeant2401","O=C(O)CSCC(=O)O","InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa2",4.56,25,"C<0.001","E3bg","Approximate","S93",," Other values in C8 and S92","3-Thiapentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Thiodiacetic acid","serjeant",,"A",, +"serjeant2401","O=C(O)CSCC(=O)O","InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa1",3.26,30,"I=0.1 (KCl), mixed constants","E3bg","Approximate","T32",," Other values in C8 and S92","3-Thiapentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Thiodiacetic acid","serjeant",,"A",, +"serjeant2401","O=C(O)CSCC(=O)O","InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa2",4.29,30,"I=0.1 (KCl), mixed constants","E3bg","Approximate","T32",," Other values in C8 and S92","3-Thiapentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Thiodiacetic acid","serjeant",,"A",, +"serjeant2402","O=C(O)CSSCC(=O)O","InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa1",2.88,25,"C=0.005, I=0.1(NaClO4), concentration constants","E3bg, R3f","Approximate","S131",,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Dithiodiacetic acid","serjeant",,"A",, +"serjeant2402","O=C(O)CSSCC(=O)O","InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa2",3.81,25,"C=0.005, I=0.1(NaClO4), concentration constants","E3bg, R3f","Approximate","S131",,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Dithiodiacetic acid","serjeant",,"A",, +"serjeant2402","O=C(O)CSSCC(=O)O","InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa1",3.15,25,"I=0.1(NaClO4), concentration constants","E3bg","Approximate","Y12",,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Dithiodiacetic acid","serjeant",,"A",, +"serjeant2402","O=C(O)CSSCC(=O)O","InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa2",4.13,25,"I=0.1(NaClO4), concentration constants","E3bg","Approximate","Y12",,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Dithiodiacetic acid","serjeant",,"A",, +"serjeant2402","O=C(O)CSSCC(=O)O","InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa1",3.15,25,"I=0.1(NaClO4), concentration constants",,,"L68",,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Dithiodiacetic acid","serjeant",,"A",, +"serjeant2402","O=C(O)CSSCC(=O)O","InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa2",4.24,25,"I=0.1(NaClO4), concentration constants",,,"L68",,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Dithiodiacetic acid","serjeant",,"A",, +"serjeant2403","O=C(O)C(S)C(S)C(=O)O","InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)","pKa1",2.71,25,"C=0.0015, I=0.1(KNO3)","E3bg","Approximate","L18",,,"butanedioic acid, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"meso","serjeant",,"A",, +"serjeant2403","O=C(O)C(S)C(S)C(=O)O","InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)","pKa2",3.48,25,"C=0.0015, I=0.1(KNO3)","E3bg","Approximate","L18",,,"butanedioic acid, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"meso","serjeant",,"A",, +"serjeant2403","O=C(O)C(S)C(S)C(=O)O","InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)","pKa3",8.89,25,"C=0.0015, I=0.1(KNO3)","E3bg","Approximate","L18",,,"butanedioic acid, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"meso","serjeant",,"A",, +"serjeant2403","O=C(O)C(S)C(S)C(=O)O","InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)","pKa4",10.79,25,"C=0.0015, I=0.1(KNO3)","E3bg","Approximate","L18",,,"butanedioic acid, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"meso","serjeant",,"A",, +"serjeant2404","O=C(O)C[Se]CC(=O)O","InChI=1S/C4H6O4Se/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa1",3.17,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h","Approximate","S134",,,"3-Selenapentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Selenodiacetic acid","serjeant",,"A",, +"serjeant2404","O=C(O)C[Se]CC(=O)O","InChI=1S/C4H6O4Se/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","pKa3",4.31,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h","Approximate","S134",,,"3-Selenapentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Selenodiacetic acid","serjeant",,"A",, +"serjeant2405","O=NN(CC(=O)O)CC(=O)O","InChI=1S/C4H6N2O5/c7-3(8)1-6(5-11)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)","pKa1",2.28,30,"I=0.1 (KCl), mixed constants","E3bg","Approximate","T32",,,"3-Azapentanedioic acid, 3-nitroso-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-nitroso","serjeant",,"A",, +"serjeant2405","O=NN(CC(=O)O)CC(=O)O","InChI=1S/C4H6N2O5/c7-3(8)1-6(5-11)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)","pKa2",3.38,30,"I=0.1 (KCl), mixed constants","E3bg","Approximate","T32",,,"3-Azapentanedioic acid, 3-nitroso-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-nitroso","serjeant",,"A",, +"serjeant2406","O=C(O)CN(CC(=O)O)[N+](=O)[O-]","InChI=1S/C4H6N2O6/c7-3(8)1-5(6(11)12)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)","pKa1",2.21,30,"I=0.1 (KCl), mixed constants","E3bg","Approximate","T32",,,"3-Azapentanedioic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-nitro","serjeant",,"A",, +"serjeant2406","O=C(O)CN(CC(=O)O)[N+](=O)[O-]","InChI=1S/C4H6N2O6/c7-3(8)1-5(6(11)12)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)","pKa2",3.33,30,"I=0.1 (KCl), mixed constants","E3bg","Approximate","T32",,,"3-Azapentanedioic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-nitro","serjeant",,"A",, +"serjeant2407","O=C(O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H6N2O6/c7-4(8)2-1-3(5(9)10)6(11)12/h3H,1-2H2,(H,7,8)","pKa2",5.35,20,,"O5","Approximate","T58a",,,"butanoic acid, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2408","COC(=O)CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H6N2O6/c1-12-4(7)2-3(5(8)9)6(10)11/h3H,2H2,1H3","pKa1",3.08,20,"I=0.05(phthalate buffers), mixed constant","O5","Approximate","T58a",,,"Methyl 3,3-dinitropropanoate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2408","COC(=O)CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H6N2O6/c1-12-4(7)2-3(5(8)9)6(10)11/h3H,2H2,1H3","pKa1",3.08,25,"I=0.05(phthalate buffers), mixed constant","O5","Approximate","S77",,,"Methyl 3,3-dinitropropanoate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2409","CC(C(O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H6N2O7/c1-4(5(10)11,6(12)13)2(7)3(8)9/h2,7H,1H3,(H,8,9)","pKa1",2.37,25,"C=0.01 (Existence of two pK values said to be due to tendency of compound to dissociate to form, 1-dinitroethane)","E3bg","Uncertain","F5",,,"2-hydroxy-3,3-dinitro- Butanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2409","CC(C(O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H6N2O7/c1-4(5(10)11,6(12)13)2(7)3(8)9/h2,7H,1H3,(H,8,9)","pKa2",5.42,25,"C=0.01 (Existence of two pK values said to be due to tendency of compound to dissociate to form, 1-dinitroethane)","E3bg","Uncertain","F5",,,"2-hydroxy-3,3-dinitro- Butanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2410","CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H6N4O8/c1-4(7(13)14,8(15)16)2-3(5(9)10)6(11)12/h3H,2H2,1H3","pKa1",1.37,20,"In solutions, Ho scale","O6","Uncertain","T58a",,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"In" +"serjeant2410","CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H6N4O8/c1-4(7(13)14,8(15)16)2-3(5(9)10)6(11)12/h3H,2H2,1H3","pKa1",1.44,5,"In aq.HCl solutions, Ho scale","O6","Uncertain","N39",,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"aq.HCl" +"serjeant2410","CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H6N4O8/c1-4(7(13)14,8(15)16)2-3(5(9)10)6(11)12/h3H,2H2,1H3","pKa1",1.36,20,"In aq.HCl solutions, Ho scale","O6","Uncertain","N39",,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"aq.HCl" +"serjeant2410","CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H6N4O8/c1-4(7(13)14,8(15)16)2-3(5(9)10)6(11)12/h3H,2H2,1H3","pKa1",1.32,40,"In aq.HCl solutions, Ho scale","O6","Uncertain","N39",,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"aq.HCl" +"serjeant2410","CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H6N4O8/c1-4(7(13)14,8(15)16)2-3(5(9)10)6(11)12/h3H,2H2,1H3","pKa1",1.32,60,"In aq.HCl solutions, Ho scale","O6","Uncertain","N39",,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"aq.HCl" +"serjeant2410","CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H6N4O8/c1-4(7(13)14,8(15)16)2-3(5(9)10)6(11)12/h3H,2H2,1H3","pKa1",1.37,80,"In aq.HCl solutions, Ho scale","O6","Uncertain","N39",,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"aq.HCl" +"serjeant2411","O=C1CCCN1","InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)","pKa1",14.7,25,,"C1","Uncertain","H13",,,"2-Pyrrolidinone","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",5,"γ-Butyrolactam","serjeant",,"A",, +"serjeant2413","CCC(=O)C=NO","InChI=1S/C4H7NO2/c1-2-4(6)3-5-7/h3,7H,2H2,1H3","pKa1",8.37,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","G39",,,"2-Butanone, 1-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2414","CC(=O)/C(C)=N/O","InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+","pKa1",9.28,25,"C=0.0025, I=0.1(KCl), concentration constant","E3bg","Approximate","M40",,,"2-Butanone, 3-hydroxyimino-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Diacetylmonoxime","serjeant",,"A",, +"serjeant2414","CC(=O)/C(C)=N/O","InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+","pKa1",9.51,25,"C=0.0025, I=0.1(KCl), concentration constant","E3bg, R4","Approximate","M40",,,"2-Butanone, 3-hydroxyimino-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Diacetylmonoxime","serjeant",,"A",, +"serjeant2414","CC(=O)/C(C)=N/O","InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+","pKa1",9.27,25,"C=0.0025-0.005, I=0.1(KNO3)","E",,"U9",,,"2-Butanone, 3-hydroxyimino-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Diacetylmonoxime","serjeant",,"A",, +"serjeant2414","CC(=O)/C(C)=N/O","InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+","pKa1",9.3,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","G39",,,"2-Butanone, 3-hydroxyimino-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Diacetylmonoxime","serjeant",,"A",, +"serjeant2415","C/C=C/C(=O)NO","InChI=1S/C4H7NO2/c1-2-3-4(6)5-7/h2-3,7H,1H3,(H,5,6)/b3-2+","pKa1",8.9,30.5,"C=0.001, I=0.1(KNO3), mixed constant","E3d","Uncertain","S137",,,"2-Butenohydroxyamic acid","['OPSIN_nickname1', 'manual_only_one']",2,"Crotonohydroxamic acid","serjeant",,"A",, +"serjeant2416","CN1CC(=O)NC(=O)N1","InChI=1S/C4H7N3O2/c1-7-2-3(8)5-4(9)6-7/h2H2,1H3,(H2,5,6,8,9)","pKa1",10.6,25,"Titrant N(Me).OH","E3bg","Uncertain","J16",,,"1,2,4-Triazine-3,5(1H,2H)-dione, 4,6-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Azauracil, 5,6-dihydro-6-methyl","serjeant",,"A",, +"serjeant2417","CN1NCC(=O)NC1=O","InChI=1S/C4H7N3O2/c1-7-4(9)6-3(8)2-5-7/h5H,2H2,1H3,(H,6,8,9)","pKa1",10.6,25,"C=0.001","E3bg","Uncertain","G62",,,"1,2,4-Triazine-3,5(1H,2H)-dione, 4,6-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Azauracil, 5,6-dihydro-1-methyl","serjeant",,"A",, +"serjeant2418","CN1C(=O)CNNC1=O","InChI=1S/C4H7N3O2/c1-7-3(8)2-5-6-4(7)9/h5H,2H2,1H3,(H,6,9)","pKa1",11,25,"Titrant N(Me)4OH","E3bg",,"J16",,,"1,2,4-Triazine-3,5(1H,2H)-dione, 4,6-dihydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Azauracil, 5,6-dihydro-3-methyl","serjeant",,"A",, +"serjeant2419","CC(Cl)CC(=O)O","InChI=1S/C4H7ClO2/c1-3(5)2-4(6)7/h3H,2H2,1H3,(H,6,7)","pKa1",4.2,25,,"E3bg","Uncertain","C57",,,"butanoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2420","CC(=NO)C(=O)CO","InChI=1S/C4H7NO3/c1-3(5-8)4(7)2-6/h6,8H,2H2,1H3","pKa1",9.07,25,"C=0.0025-0.005, I=0.1(KNO3) (probably a mixed constant)","E",,"U9",,,"2-Butanone, 1-hydroxy-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2421","O=C(O)CNCC(=O)O","InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)","pKaH1",2.98,20,"C=0.002","E3bg","Approximate","S45",,,"3-Azapentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Iminodiacetic acid","serjeant",,"AH",, +"serjeant2421","O=C(O)CNCC(=O)O","InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)","pKa1",9.89,20,"C=0.002","E3bg","Approximate","S45",,,"3-Azapentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Iminodiacetic acid","serjeant",,"A",, +"serjeant2421","O=C(O)CNCC(=O)O","InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)","pKaH1",2.5,25,"I=0.1, concentration constants","E3bg","Approximate","R2",,,"3-Azapentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Iminodiacetic acid","serjeant",,"AH",, +"serjeant2421","O=C(O)CNCC(=O)O","InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)","pKa1",9.4,25,"I=0.1, concentration constants","E3bg","Approximate","R2",,,"3-Azapentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Iminodiacetic acid","serjeant",,"A",, +"serjeant2421","O=C(O)CNCC(=O)O","InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)","pKaH1",2.55,25,"I=1.0","E3bg","Approximate","R2",,,"3-Azapentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Iminodiacetic acid","serjeant",,"AH","25 (assumed)", +"serjeant2421","O=C(O)CNCC(=O)O","InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)","pKa1",9.38,25,"I=1.0","E3bg","Approximate","R2",,,"3-Azapentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Iminodiacetic acid","serjeant",,"A","25 (assumed)", +"serjeant2421","O=C(O)CNCC(=O)O","InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)","pKaH1",2.65,20,"I=0.1(KNO3)","E3bg","Approximate","A54","Thermodynamic quantities are also given",,"3-Azapentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Iminodiacetic acid","serjeant",,"AH",, +"serjeant2421","O=C(O)CNCC(=O)O","InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)","pKa1",9.45,20,"I=0.1(KNO3)","E3bg","Approximate","A54","Thermodynamic quantities are also given",,"3-Azapentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Iminodiacetic acid","serjeant",,"A",, +"serjeant2421","O=C(O)CNCC(=O)O","InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)","pKa1",9.44,20,"I=0.1[(CH3)4NCl] concentration constant","E3bg","Approximate","A55","Values in other inert salt solutions are also given",,"3-Azapentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Iminodiacetic acid","serjeant",,"A",, +"serjeant2421","O=C(O)CNCC(=O)O","InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)","pKaH1",3.01,25,"I=0.3(KCl)","E3bg","Approximate","M85",,,"3-Azapentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Iminodiacetic acid","serjeant",,"AH",, +"serjeant2421","O=C(O)CNCC(=O)O","InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)","pKa1",9.6,25,"I=0.3(KCl)","E3bg","Approximate","M85",,,"3-Azapentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Iminodiacetic acid","serjeant",,"A",, +"serjeant2421","O=C(O)CNCC(=O)O","InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)","pKaH1",2.84,0.4,"I=0.1(KNO3), concentration constants","E3bg","Approximate","K25",,,"3-Azapentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Iminodiacetic acid","serjeant",,"AH",, +"serjeant2421","O=C(O)CNCC(=O)O","InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)","pKa1",10.7,0.4,"I=0.1(KNO3), concentration constants","E3bg","Approximate","K25",,,"3-Azapentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Iminodiacetic acid","serjeant",,"A",, +"serjeant2422","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa1",3.87,25,"C=0.001, I=0.11(KCl)","E3bg","Approximate","B35",,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Aspartic acid","serjeant",,"A",, +"serjeant2422","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa2",9.87,25,"C=0.001, I=0.11(KCl)","E3bg","Approximate","B35",,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Aspartic acid","serjeant",,"A",, +"serjeant2422","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKaH1",1.92,25,"I=0.2","E3bg","Approximate","F7",,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Aspartic acid","serjeant",,"AH",, +"serjeant2422","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa1",3.69,25,"I=0.2","E3bg","Approximate","F7",,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Aspartic acid","serjeant",,"A",, +"serjeant2422","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa1",3.79,30,"I=0.1 (KCl), mixed constants","E3bg","Approximate","C23",,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Aspartic acid","serjeant",,"A",, +"serjeant2422","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa2",9.63,30,"I=0.1 (KCl), mixed constants","E3bg","Approximate","C23",,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Aspartic acid","serjeant",,"A",, +"serjeant2422","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa1",3.92,20,"C=0.025","E3d","Uncertain","H17",,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Aspartic acid","serjeant",,"A",, +"serjeant2422","N[C@@H](CC(=O)O)C(=O)O","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","pKa2",9.95,20,"C=0.025","E3d","Uncertain","H17",,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Aspartic acid","serjeant",,"A",, +"serjeant2423","O=C(O)CCC(=O)NO","InChI=1S/C4H7NO4/c6-3(5-9)1-2-4(7)8/h9H,1-2H2,(H,5,6)(H,7,8)","pKa1",4.5,,,"E3bg","Uncertain","A50",,,"butanoic acid, 4-hydroxyamino-4-oxo-","['manual_inconsistent']",1,"Succinamic acid, N-hydroxy","serjeant",,"A",, +"serjeant2423","O=C(O)CCC(=O)NO","InChI=1S/C4H7NO4/c6-3(5-9)1-2-4(7)8/h9H,1-2H2,(H,5,6)(H,7,8)","pKa2",9.6,,,"E3bg","Uncertain","A50",,,"butanoic acid, 4-hydroxyamino-4-oxo-","['manual_inconsistent']",1,"Succinamic acid, N-hydroxy","serjeant",,"A",, +"serjeant2424","CCOC(=O)C[N+](=O)[O-]","InChI=1S/C4H7NO4/c1-2-9-4(6)3-5(7)8/h2-3H2,1H3","pKa1",5.75,25,"I=0.06","O5","Approximate","A7",,,"Ethyl 2-nitroacetate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2424","CCOC(=O)C[N+](=O)[O-]","InChI=1S/C4H7NO4/c1-2-9-4(6)3-5(7)8/h2-3H2,1H3","pKa1",5.81,25,"I=0.06","E3bg","Approximate","P18",,,"Ethyl 2-nitroacetate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2425","CCC(O[N+](=O)[O-])C(=O)O","InChI=1S/C4H7NO5/c1-2-3(4(6)7)10-5(8)9/h3H,2H2,1H3,(H,6,7)","pKa1",2.39,"not_stated","C=0.025","E3bg","Uncertain","M9",,,"butanoic acid, 2-nitrooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2426","CC(=O)NCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H7N3O5/c1-3(8)5-2-4(6(9)10)7(11)12/h4H,2H2,1H3,(H,5,8)","pKa1",4,20,,"O5","Approximate","T58a",,,"acetamide, N-(2,2-dinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2427","NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H7N3O5/c5-3(8)1-2-4(6(9)10)7(11)12/h4H,1-2H2,(H2,5,8)","pKa1",4.49,20,"C=0.00005","O5","Approximate","T58a",,,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2427","NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H7N3O5/c5-3(8)1-2-4(6(9)10)7(11)12/h4H,1-2H2,(H2,5,8)","pKa1",4.41,25,"C=0.00005","O5","Approximate","S79","Thermodynamic quantities are derived from the results",,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2427","NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H7N3O5/c5-3(8)1-2-4(6(9)10)7(11)12/h4H,1-2H2,(H2,5,8)","pKa1",4.53,5,"C=0.00005","O5","Approximate","S79","Thermodynamic quantities are derived from the results",,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2427","NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H7N3O5/c5-3(8)1-2-4(6(9)10)7(11)12/h4H,1-2H2,(H2,5,8)","pKa1",4.42,20,"C=0.00005","O5","Approximate","S79","Thermodynamic quantities are derived from the results",,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2427","NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H7N3O5/c5-3(8)1-2-4(6(9)10)7(11)12/h4H,1-2H2,(H2,5,8)","pKa1",4.31,40,"C=0.00005","O5","Approximate","S79","Thermodynamic quantities are derived from the results",,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2427","NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H7N3O5/c5-3(8)1-2-4(6(9)10)7(11)12/h4H,1-2H2,(H2,5,8)","pKa1",4.22,60,"C=0.00005","O5","Approximate","S79","Thermodynamic quantities are derived from the results",,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2428","CC(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H7N3O6/c1-3(5(8)9)2-4(6(10)11)7(12)13/h3-4H,2H2,1H3","pKa1",2.94,20,,"O5","Approximate","T58a",,,"butane, 1,1,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2429","Cc1n[nH]c(=S)n1C","InChI=1S/C4H7N3S/c1-3-5-6-4(8)7(3)2/h1-2H3,(H,6,8)","pKa1",8.19,25,"C=0.004, mixed constant","E3bg","Approximate","S9",,,"1,2,4-Triazole-3(2H)-thione, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2430","CC(C)OC(=S)S","InChI=1S/C4H8OS2/c1-3(2)5-4(6)7/h3H,1-2H3,(H,6,7)","pKa1",1.77,"not_stated","Extrapolated to zero time +Other values in B10 and U10","O5","Uncertain","Z2",," Other values in B10 and U10","methanedithioic acid, isopropoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, isopropyl","serjeant",,"A",, +"serjeant2430","CC(C)OC(=S)S","InChI=1S/C4H8OS2/c1-3(2)5-4(6)7/h3H,1-2H3,(H,6,7)","pKa1",2.16,0,"Extrapolated to zero time","E3d",,"G5",," Other values in B10 and U10","methanedithioic acid, isopropoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, isopropyl","serjeant",,"A",, +"serjeant2431","CCCOC(=S)S","InChI=1S/C4H8OS2/c1-2-3-5-4(6)7/h2-3H2,1H3,(H,6,7)","pKa1",1.43,"not_stated",,"O5","Uncertain","Z2",,,"methanedithioic acid, propoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, propyl","serjeant",,"A",, +"serjeant2431","CCCOC(=S)S","InChI=1S/C4H8OS2/c1-2-3-5-4(6)7/h2-3H2,1H3,(H,6,7)","pKa1",3.07,,,,,"H27",,,"methanedithioic acid, propoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, propyl","serjeant",,"A",, +"serjeant2433","CCOC(=O)CS","InChI=1S/C4H8O2S/c1-2-6-4(5)3-7/h7H,2-3H2,1H3","pKa1",7.95,25,,"E3bg","Approximate","K58",,,"Ethyl 2-mercaptoacetate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2434","CCSCC(=O)O","InChI=1S/C4H8O2S/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)","pKa1",3.712,25,"C=0.001, I=0.10(KNO3), concentration constant","E3bg","Approximate","P40",,,"3-Thiapentanoic acid","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, ethylthio","serjeant",,"A",, +"serjeant2434","CCSCC(=O)O","InChI=1S/C4H8O2S/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)","pKa1",3.61,20,"I=1.0(NaClO4), concentration constant","E3bg","Approximate","S8",,,"3-Thiapentanoic acid","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, ethylthio","serjeant",,"A",, +"serjeant2434","CCSCC(=O)O","InChI=1S/C4H8O2S/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)","pKa1",4.11,25,"C=0.01 mixed constant +Value in mixed solvents is also given","E3bg","Approximate","M82",,,"3-Thiapentanoic acid","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, ethylthio","serjeant",,"A",, +"serjeant2435","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.21,21,"C=0.02, mixed constant","E3bg","Approximate","P28",,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycine","serjeant",,"A",, +"serjeant2435","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.2,25,"I=0.06, mixed constants","E3bg","Approximate","V1",,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycine","serjeant",,"AH",, +"serjeant2435","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.22,25,"I=0.06, mixed constants","E3bg","Approximate","V1",,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycine","serjeant",,"A",, +"serjeant2435","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.08,25,"I=0.1(NaClO4), concentration constants","E3bg","Approximate","B148","Thermodynamic quantities are also given",,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycine","serjeant",,"AH",, +"serjeant2435","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.09,25,"I=0.1(NaClO4), concentration constants","E3bg","Approximate","B148","Thermodynamic quantities are also given",,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycine","serjeant",,"A",, +"serjeant2435","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.15,25,"I=0.1 (KCl), concentration constants","E3bg","Approximate","D47",,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycine","serjeant",,"AH",, +"serjeant2435","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.1,25,"I=0.1 (KCl), concentration constants","E3bg","Approximate","D47",,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycine","serjeant",,"A",, +"serjeant2435","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.23,25,"I=0.16","E3bg","Approximate","B152",,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycine","serjeant",,"AH",, +"serjeant2435","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.16,25,"I=0.16","E3bg","Approximate","B152",,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycine","serjeant",,"A",, +"serjeant2435","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.71,0.35,"I=0.09 (KCl), concentration constant","E3bg","Approximate","M125","Thermodynamic quantities are derived from the results",,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycine","serjeant",,"A",, +"serjeant2435","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.01,30,"I=0.09 (KCl), concentration constant","E3bg","Approximate","M125","Thermodynamic quantities are derived from the results",,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycine","serjeant",,"A",, +"serjeant2435","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",7.5,48.8,"I=0.09 (KCl), concentration constant","E3bg","Approximate","M125","Thermodynamic quantities are derived from the results",,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycine","serjeant",,"A",, +"serjeant2435","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.21,10,"I=0.06, mixed constants","E3bg","Approximate","V1",,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycine","serjeant",,"AH",, +"serjeant2435","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.2,30,"I=0.06, mixed constants","E3bg","Approximate","V1",,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycine","serjeant",,"AH",, +"serjeant2435","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.19,35,"I=0.06, mixed constants","E3bg","Approximate","V1",,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycine","serjeant",,"AH",, +"serjeant2435","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKaH1",3.19,40,"I=0.06, mixed constants","E3bg","Approximate","V1",,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycine","serjeant",,"AH",, +"serjeant2435","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.64,10,"I=0.06, mixed constants","E3bg","Approximate","V1",,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycine","serjeant",,"A",, +"serjeant2435","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",8.11,30,"I=0.06, mixed constants","E3bg","Approximate","V1",,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycine","serjeant",,"A",, +"serjeant2435","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",7.97,35,"I=0.06, mixed constants","E3bg","Approximate","V1",,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycine","serjeant",,"A",, +"serjeant2435","NCC(=O)NCC(=O)O","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)","pKa1",7.86,40,"I=0.06, mixed constants","E3bg","Approximate","V1",,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycine","serjeant",,"A",, +"serjeant2436","CC(=NO)C(CO)=NO","InChI=1S/C4H8N2O3/c1-3(5-8)4(2-7)6-9/h7-9H,2H2,1H3","pKa1",10.05,25,"C=0.0025-0.005, I=0.1(KNO3)","E",,"U9",,,"2,3-Butanedione dioxime, 1-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2437","CC(=O)CS(C)(=O)=O","InChI=1S/C4H8O3S/c1-4(5)3-8(2,6)7/h3H2,1-2H3","pKa1",10.03,20,"C=0.004","E3bg","Uncertain","S42",,,"propanone, 1-methylsulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2439","CCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H8N2O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3","pKa1",5.4,20,,"O5","Uncertain","S83","Thermodynamic quantities are given",,"butane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2439","CCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H8N2O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3","pKa1",5.55,5,,"O5","Approximate","N39","Thermodynamic quantities are derived from the results",,"butane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2439","CCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H8N2O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3","pKa1",5.39,20,,"O5","Approximate","N39","Thermodynamic quantities are derived from the results",,"butane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2439","CCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H8N2O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3","pKa1",5.21,40,,"O5","Approximate","N39","Thermodynamic quantities are derived from the results",,"butane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2439","CCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H8N2O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3","pKa1",5.08,60,,"O5","Approximate","N39","Thermodynamic quantities are derived from the results",,"butane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2441","CC(C)C([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H8N2O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3","pKa1",6.77,20,,"O5","Approximate","T58a",,,"propane, 2-methyl-1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2442","CCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H8N2O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3","pKa1",6.75,"not_stated",,"E3bg","Uncertain","N36",,,"propane, 3-methyl-1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2443","O=S1(=O)CCCS(=O)(=O)C1","InChI=1S/C4H8O4S2/c5-9(6)2-1-3-10(7,8)4-9/h1-4H2","pKa1",12.61,25,"No details",,"Uncertain","C76",,,"1,3-Dithiacyclohexane-1,1,3,3-tetraoxide","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2444","O=[N+]([O-])C(CCCO)[N+](=O)[O-]","InChI=1S/C4H8N2O5/c7-3-1-2-4(5(8)9)6(10)11/h4,7H,1-3H2","pKa1",5.06,20,,"O5","Approximate","T58a",,,"1-Butanol, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2445","NNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H8N4O5/c5-6-3(9)1-2-4(7(10)11)8(12)13/h4H,1-2,5H2,(H,6,9)","pKa1",4.15,20,,"O5","Approximate","T58a",,,"butanamide, N-amino-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2446","O=C(O)CCCS(=O)(=O)O","InChI=1S/C4H8O5S/c5-4(6)2-1-3-10(7,8)9/h1-3H2,(H,5,6)(H,7,8,9)","pKa2",4.91,25,"C=0.02, I=0.08, mixed constant","E3bg","Approximate","B58",,,"butanoic acid, 4-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2447","CCN(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H8N4O6/c1-2-5(8(13)14)3-4(6(9)10)7(11)12/h4H,2-3H2,1H3","pKa1",2.44,20,,"O5","Approximate","T58a",,,"ethylamine, N-ethyl-N,2,2-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2448","CN(CCC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H8N4O6/c1-5(8(13)14)3-2-4(6(9)10)7(11)12/h4H,2-3H2,1H3","pKa1",3.45,20,,"O5","Approximate","T58a",,,"propylamine, N-methyl-N,3,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2449","CCC(C)=NO","InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3","pKa1",12.45,25,,"KIN","Uncertain","K28",,,"2-Butanone oxime","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2450","CCCC(=O)NO","InChI=1S/C4H9NO2/c1-2-3-4(6)5-7/h7H,2-3H2,1H3,(H,5,6)","pKa1",9.5,20,"C=0.01","E3d","Uncertain","W39",,,"Butanohydroxamic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2451","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKa1",9.62,20,"C=0.02, mixed constant","E3bg","Approximate","P28",,,"butanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2451","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKaH1",2.1,20,"C=0.05","E3bg","Uncertain","R21",,,"butanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2451","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKa1",9,20,"C=0.05","E3bg","Uncertain","R21",,,"butanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2451","CCC(N)C(=O)O","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)","pKa1",9.56,25,"I=0.16(KNO3), mixed constant","E3bg","Approximate","M72","Thermodynamic quantities are also given",,"butanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2452","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKaH1",4.14,,"C=0.005","E3bg","Uncertain","S87",,,"butanoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2452","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKa1",10.55,,"C=0.005","E3bg","Uncertain","S87",,,"butanoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2452","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKaH1",4.01,25,"C=0.01","E3bg","Approximate","Y5",,,"butanoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2452","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKa1",10.48,25,"I=0.5(NaCl)","E3bg","Approximate","S109",,,"butanoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2452","NCCCC(=O)O","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)","pKa1",10.46,25,"I=0.5(KNO3), concentration constant","E3bg","Approximate","T23",,,"butanoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2453","CC(C)(N)C(=O)O","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","pKaH1",2.48,25,"I=0.5 (KCl), mixed constants","E3bg","Approximate","L28",,,"propanoic acid, 2-amino-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant2453","CC(C)(N)C(=O)O","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","pKa1",10.22,25,"I=0.5 (KCl), mixed constants","E3bg","Approximate","L28",,,"propanoic acid, 2-amino-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2453","CC(C)(N)C(=O)O","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)","pKa1",10.24,19,"C=0.02, mixed constant","E3bg","Approximate","P28",,,"propanoic acid, 2-amino-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2454","C[S+](C)CC(=O)O","InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3/p+1","pKa1",1.5,,"[Cation] Determined from infra-red measurements in D2O and corrected to the corresponding value in water by subtracting 0.5 pK unit",,"Uncertain","K34",,,"acetic acid, dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2,"Dimethylacetothetin","serjeant",,"A",,"D2O" +"serjeant2456","CC(O)C(N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)","pKaH1",2.32,15,"I=0.2(KNO3)","E3bg","Approximate","R7",,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant2456","CC(O)C(N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)","pKa1",9.26,15,"I=0.2(KNO3)","E3bg","Approximate","R7",,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2456","CC(O)C(N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)","pKaH1",2.32,25,"I=0.2(KNO3)","E3bg","Approximate","R7",,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant2456","CC(O)C(N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)","pKa1",9.03,25,"I=0.2(KNO3)","E3bg","Approximate","R7",,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2456","CC(O)C(N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)","pKaH1",2.3,40,"I=0.2(KNO3)","E3bg","Approximate","R7",,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant2456","CC(O)C(N)C(=O)O","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)","pKa1",8.71,40,"I=0.2(KNO3)","E3bg","Approximate","R7",,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2457","NCC(O)CC(=O)O","InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)","pKaH1",3.8,25,"C=0.01","E3bg","Approximate","Y5",,,"butanoic acid, 4-amino-3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2458","NCCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H9N3O4/c5-3-1-2-4(6(8)9)7(10)11/h4H,1-3,5H2","pKaH1",3.93,20,,"O5","Approximate","T58a",,,"butylamine, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2459","CCCC(=O)OP(=O)(O)O","InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)","pKa1",1.2,32,24,"E3bg","Uncertain","L54",,,"Butyryl dihydrogen phosphate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2459","CCCC(=O)OP(=O)(O)O","InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)","pKa2",5.1,32,24,"E3bg","Uncertain","L54",,,"Butyryl dihydrogen phosphate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2460","CC(C)NC(=S)S","InChI=1S/C4H9NS2/c1-3(2)5-4(6)7/h3H,1-2H3,(H2,5,6,7)","pKa1",2.91,21,"C=0.01-0.00001, concentration constant","O5","Uncertain","T66",,,"methanedithioic acid, isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-isopropyl","serjeant",,"A",, +"serjeant2460","CC(C)NC(=S)S","InChI=1S/C4H9NS2/c1-3(2)5-4(6)7/h3H,1-2H3,(H2,5,6,7)","pKa1",2.79,21,"(Compound unstable in acid solution)","E","Uncertain","T66",,,"methanedithioic acid, isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-isopropyl","serjeant",,"A","21 (assumed)", +"serjeant2461","CCCNC(=S)S","InChI=1S/C4H9NS2/c1-2-3-5-4(6)7/h2-3H2,1H3,(H2,5,6,7)","pKa1",3.1,25,,"KIN","Uncertain","M79",,,"methanedithioic acid, propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-propyl","serjeant",,"A",, +"serjeant2462","CCOCCS","InChI=1S/C4H10OS/c1-2-5-3-4-6/h6H,2-4H2,1H3","pKa1",9.38,25,,"E3bg","Approximate","K58",,,"ethanethiol, 2-ethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2463","CC(C)(S)CO","InChI=1S/C4H10OS/c1-4(2,6)3-5/h5-6H,3H2,1-2H3","pKa1",9.85,25,"1% ethanol","E3bg","Uncertain","K57",,,"1-Propanol, 2-mercapto-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant2464","CN(C)CC(=O)NO","InChI=1S/C4H10N2O2/c1-6(2)3-4(7)5-8/h8H,3H2,1-2H3,(H,5,7)","pKa1",7.1,25,"C=0.02, I=0.1(KCl), mixed constant","E3bg","Uncertain","M66",,,"acetohydroxamic acid, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25(?)", +"serjeant2465","NCCC(N)C(=O)O","InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)","pKaH2",1.85,20,"C=0.01, mixed constants","E3bg","Uncertain","A16",,,"butanoic acid, 2,4-diamino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2465","NCCC(N)C(=O)O","InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)","pKa1",10.44,20,"C=0.01, mixed constants","E3bg","Uncertain","A16",,,"butanoic acid, 2,4-diamino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2465","NCCC(N)C(=O)O","InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)","pKaH1",8.24,20,"C=0.01, mixed constants","E3bg","Approximate","A16",,,"butanoic acid, 2,4-diamino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH","20 (assumed)", +"serjeant2466","CCCCS(=O)O","InChI=1S/C4H10O2S/c1-2-3-4-7(5)6/h2-4H2,1H3,(H,5,6)","pKa1",2.11,20,"C=0.1 mixed constant","E3bg","Approximate","R54",,,"Butanesulfinic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2467","OC(CS)C(O)CS","InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2","pKa1",8.3,,"C=0.05","E3bg, R3d","Uncertain","Z1",,,"2,3-Butanediol, 1,4-dimercapto-","['manual_inconsistent']",1,"1,4-Dithiothreitol","serjeant",,"A",, +"serjeant2467","OC(CS)C(O)CS","InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2","pKa2",9.5,,"C=0.05","E3bg, R3d","Uncertain","Z1",,,"2,3-Butanediol, 1,4-dimercapto-","['manual_inconsistent']",1,"1,4-Dithiothreitol","serjeant",,"A",, +"serjeant2469","CCP(=O)(O)CC","InChI=1S/C4H11O2P/c1-3-7(5,6)4-2/h3-4H2,1-2H3,(H,5,6)","pKa1",3.1,20,"C=0.0004-0.05, concentration constant","C2","Approximate","K63",,,"Diethyl phosphinic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2470","CCCOP(C)(=O)O","InChI=1S/C4H11O3P/c1-3-4-7-8(2,5)6/h3-4H2,1-2H3,(H,5,6)","pKa1",2.38,20,"C=0.005","E3bg","Uncertain","N28",,,"Propyl hydrogen methylphosphonate","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2471","CCCC[As](=O)(O)O","InChI=1S/C4H11AsO3/c1-2-3-4-5(6,7)8/h2-4H2,1H3,(H2,6,7,8)","pKa1",4.76,"not_stated","Mixed constant","E3bg","Uncertain","C42",,,"Butylarsonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2472","CC(C)C[As](=O)(O)O","InChI=1S/C4H11AsO3/c1-4(2)3-5(6,7)8/h4H,3H2,1-2H3,(H2,6,7,8)","pKa1",4.79,"not_stated","Mixed constants","E3bg","Uncertain","C42",,,"Isobutylarsonic acid","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2472","CC(C)C[As](=O)(O)O","InChI=1S/C4H11AsO3/c1-4(2)3-5(6,7)8/h4H,3H2,1-2H3,(H2,6,7,8)","pKa2",8.18,"not_stated","Mixed constants","E3bg","Uncertain","C42",,,"Isobutylarsonic acid","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2473","CCCCOP(=O)(O)O","InChI=1S/C4H11O4P/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H2,5,6,7)","pKa1",1.89,25,"m=0.036, mixed constants","E3bg","Uncertain","K67",,,"Butyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2473","CCCCOP(=O)(O)O","InChI=1S/C4H11O4P/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H2,5,6,7)","pKa2",6.84,25,"m=0.036, mixed constants","E3bg","Approximate","K67",,,"Butyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant2474","CCOP(=O)(O)OCC","InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)","pKa1",1.37,"not_stated","C=0.005, I<0.025, 7% ethanol","E3bg","Uncertain","M57",,,"Diethyl hydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"7% ethanol" +"serjeant2474","CCOP(=O)(O)OCC","InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)","pKa1",1.37,20,"7% ethanol","E",,"K3",,,"Diethyl hydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"7% ethanol" +"serjeant2474","CCOP(=O)(O)OCC","InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)","pKa1",1.39,25,"m=0.04, mixed constant","E3bg","Uncertain","K67",,,"Diethyl hydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2474","CCOP(=O)(O)OCC","InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)","pKa1",0.73,25,"I=0.1-1(NaClO4), concentration constant","DIS","Uncertain","D78",,,"Diethyl hydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2475","CCC(S)CN","InChI=1S/C4H11NS/c1-2-4(6)3-5/h4,6H,2-3,5H2,1H3","pKaH1",8.19,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"2-Butanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2475","CCC(S)CN","InChI=1S/C4H11NS/c1-2-4(6)3-5/h4,6H,2-3,5H2,1H3","pKa1",10.91,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"2-Butanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2476","CC(C)(S)CN","InChI=1S/C4H11NS/c1-4(2,6)3-5/h6H,3,5H2,1-2H3","pKaH1",8.07,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"2-Propanethiol, 1-amino-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2476","CC(C)(S)CN","InChI=1S/C4H11NS/c1-4(2,6)3-5/h6H,3,5H2,1-2H3","pKa1",10.77,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"2-Propanethiol, 1-amino-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2477","CCP(=S)(S)CC","InChI=1S/C4H11PS2/c1-3-5(6,7)4-2/h3-4H2,1-2H3,(H,6,7)","pKa1",0.98,20,"C=0.0004-0.05, concentration constant","C","Uncertain","K63",,,"Diethylphosphinodithioic acid","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2477","CCP(=S)(S)CC","InChI=1S/C4H11PS2/c1-3-5(6,7)4-2/h3-4H2,1-2H3,(H,6,7)","pKa1",1.71,20,"C=0.005 in 7% ethanol","E3bg","Uncertain","K6",,,"Diethylphosphinodithioic acid","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"7% ethanol" +"serjeant2478","O=P(O)(O)CCCCP(=O)(O)O","InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)","pKa1","<2",20,"I=0.1(KCl), mixed constants","E3bg","Uncertain","S48",,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Tetramethylenediphosphonic acid","serjeant",,"A",, +"serjeant2478","O=P(O)(O)CCCCP(=O)(O)O","InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)","pKa2",2.7,20,"I=0.1(KCl), mixed constants","E3bg","Uncertain","S48",,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Tetramethylenediphosphonic acid","serjeant",,"A",, +"serjeant2478","O=P(O)(O)CCCCP(=O)(O)O","InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)","pKa3",7.54,20,"I=0.1(KCl), mixed constants","E3bg","Approximate","S48",,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Tetramethylenediphosphonic acid","serjeant",,"A","20 (assumed)", +"serjeant2478","O=P(O)(O)CCCCP(=O)(O)O","InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)","pKa4",8.38,20,"I=0.1(KCl), mixed constants","E3bg","Approximate","S48",,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Tetramethylenediphosphonic acid","serjeant",,"A","20 (assumed)", +"serjeant2478","O=P(O)(O)CCCCP(=O)(O)O","InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)","pKa1",1.7,,"Average of values at 25, 37, 50 C extrapolated from values at I=0.1-1.0[(CH3)4NBr]","E3bg","Uncertain","I6",,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Tetramethylenediphosphonic acid","serjeant",,"A",, +"serjeant2478","O=P(O)(O)CCCCP(=O)(O)O","InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)","pKa2",3.19,,"Average of values at 25, 37, 50 C extrapolated from values at I=0.1-1.0[(CH3)4NBr]","E3bg","Uncertain","I6",,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Tetramethylenediphosphonic acid","serjeant",,"A",, +"serjeant2478","O=P(O)(O)CCCCP(=O)(O)O","InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)","pKa3",7.78,,"Average of values at 25, 37, 50 C extrapolated from values at I=0.1-1.0[(CH3)4NBr]","E3bg","Uncertain","I6",,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Tetramethylenediphosphonic acid","serjeant",,"A",, +"serjeant2478","O=P(O)(O)CCCCP(=O)(O)O","InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)","pKa4",8.58,,"Average of values at 25, 37, 50 C extrapolated from values at I=0.1-1.0[(CH3)4NBr]","E3bg","Uncertain","I6",,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Tetramethylenediphosphonic acid","serjeant",,"A",, +"serjeant2479","Nc1ncc(Sc2ccccc2N)c(O)n1","InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)","pKa1",2.53,25,"Mixed constant","E3bg","Uncertain","Z3",,,"1,2-Dicarbadodecaborane(12)-1-carboxylic acid, 2-methyl-","['manual_no_smiles']",1,"Barenecarboxylic acid, methyl","serjeant",,"A",, +"serjeant2480","Nc1ncc(Sc2ccccc2N)c(O)n1","InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)","pKa1",4.06,25,"Mixed constant","E3bg","Uncertain","Z3",,,"1,2-Dicarbadodecaboran-1-yl(12) acetic acid","['manual_no_smiles']",1,"Bareneacetic acid","serjeant",,"A",, +"serjeant2481","OC(C(F)(F)F)(C(F)(F)F)C(F)(F)Cl","InChI=1S/C4HClF8O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H","pKa1",5.3,,"Conditions not stated",,"Uncertain","F14",,,"2-Propanol, 1-chloro-1,1,3,3,3-pentafluoro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2482","OC(C(F)(F)F)(C(F)(F)F)C(Cl)(Cl)Cl","InChI=1S/C4HCl3F6O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H","pKa1",5.1,,"Conditions not stated",,"Uncertain","F14",,,"2-Propanol, 1,1,1-trichloro-3,3,3-trifluoro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2483","O=[N+]([O-])C(F)(F)C(O)(C(F)(F)F)C(F)(F)F","InChI=1S/C4HF8NO3/c5-2(6,7)1(14,3(8,9)10)4(11,12)13(15)16/h14H","pKa1",3.9,25,"Mixed constant","E3bg","Uncertain","K37",,,"2-Propanol, 1,1,1,3,3-pentafluoro-3-nitro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2483","O=[N+]([O-])C(F)(F)C(O)(C(F)(F)F)C(F)(F)F","InChI=1S/C4HF8NO3/c5-2(6,7)1(14,3(8,9)10)4(11,12)13(15)16/h14H","pKa1",3.9,25,"Mixed constant","E3bg","Uncertain","D65",,,"2-Propanol, 1,1,1,3,3-pentafluoro-3-nitro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2484","ONC(C(F)(F)F)(C(F)(F)F)C(F)(F)F","InChI=1S/C4H2F9NO/c5-2(6,7)1(14-15,3(8,9)10)4(11,12)13/h14-15H","pKa1","5.8-6.0",25,,,,"K38",,,"N-(2,2,2-Trifluoroethyl)hydroxylamine, 1,1-bis(trifluoromethyl)-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2485","O=c1cc(Cl)[nH]cn1","InChI=1S/C4H3ClN2O/c5-3-1-4(8)7-2-6-3/h1-2H,(H,6,7,8)","pKa1",7.43,20,"C=0.002","E3bg","Approximate","B130",,,"pyrimidin-4(1H)-one, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2486","O=c1[nH]cc(Cl)c(=O)[nH]1","InChI=1S/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)","pKa1",7.95,20,"I=0.05-0.1, mixed constant","O5","Uncertain","B64",,,"pyrimidine-2,4(1H,3H)-dione, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20-22", +"serjeant2487","O=c1[nH]cc(Br)c(=O)[nH]1","InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)","pKa1",8.05,20,"I=0.05-0.1, mixed constant","O5","Uncertain","B64",,,"pyrimidine-2,4(1H,3H)-dione, 5-bromo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-bromo","serjeant",,"A","20-22", +"serjeant2488","O=c1[nH]cc(I)c(=O)[nH]1","InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)","pKa1",8.25,20,"I=0.05.0.1, mixed constant","O5","Uncertain","B64",,,"pyrimidine-2,4(1H,3H)-dione, 5-iodo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-iodo","serjeant",,"A","20-22", +"serjeant2489","O=c1[nH]cc(F)c(=O)[nH]1","InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)","pKa1",8,20,"I=0.05-0.1, mixed constant","O5","Uncertain","B64",,,"pyrimidine-2,4(1H,3H)-dione, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-fluoro","serjeant",,"A","20-22", +"serjeant2489","O=c1[nH]cc(F)c(=O)[nH]1","InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)","pKa1",8.04,25,"Titrant (CH3)4NOH","E3bg","Approximate","J16",,,"pyrimidine-2,4(1H,3H)-dione, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-fluoro","serjeant",,"A",, +"serjeant2489","O=c1[nH]cc(F)c(=O)[nH]1","InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)","pKa1",8.15,,"Conditions not stated","O5","Uncertain","G33",,,"pyrimidine-2,4(1H,3H)-dione, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-fluoro","serjeant",,"A",, +"serjeant2490","O=c1cc[nH]c(=S)[nH]1","InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","pKa1",7.96,25,"C=0.001","E3bg","Approximate","J17",," Other values (V.uncert.) quoted at 35deg and 45deg in G2","pyrimidin-4(1H)-one, 2,3-dihydro-2-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"2-Thiouracil","serjeant",,"A",, +"serjeant2490","O=c1cc[nH]c(=S)[nH]1","InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","pKa1",7.74,25,"I=0.16","E3bg","Approximate","C48",," Other values (V.uncert.) quoted at 35deg and 45deg in G2","pyrimidin-4(1H)-one, 2,3-dihydro-2-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"2-Thiouracil","serjeant",,"A",, +"serjeant2490","O=c1cc[nH]c(=S)[nH]1","InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","pKa1",7.52,25,"C=0.0001, mixed constant","O5","Uncertain","G2",," Other values (V.uncert.) quoted at 35deg and 45deg in G2","pyrimidin-4(1H)-one, 2,3-dihydro-2-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"2-Thiouracil","serjeant",,"A",, +"serjeant2491","O=c1cc(S)[nH]cn1","InChI=1S/C4H4N2OS/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)","pKaH1",4.33,20,"C=0.005","E3bg","Approximate","B130",,,"pyrimidin-4(1H)-one, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2491","O=c1cc(S)[nH]cn1","InChI=1S/C4H4N2OS/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)","pKa1",10.52,20,"C=0.005","E3bg","Uncertain","B130",,,"pyrimidin-4(1H)-one, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant2492","O=c1cc[nH]c(=[Se])[nH]1","InChI=1S/C4H4N2OSe/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)","pKa1",7.18,,"C=0.005","E3bg","Uncertain","M67",,,"pyrimidin-4(1H)-one, 2,3-dihydro-2-selenoxo-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2493","O=c1[nH]cc(S)c(=O)[nH]1","InChI=1S/C4H4N2O2S/c7-3-2(9)1-5-4(8)6-3/h1,9H,(H2,5,6,7,8)","pKa1",5.3,,"Conditions not stated","O5","Uncertain","B23",,,"pyrimidine-2,4(1H,3H)-dione, 5-mercapto-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-mercapto","serjeant",,"A",, +"serjeant2493","O=c1[nH]cc(S)c(=O)[nH]1","InChI=1S/C4H4N2O2S/c7-3-2(9)1-5-4(8)6-3/h1,9H,(H2,5,6,7,8)","pKa2",10.6,,"Conditions not stated","O5","Uncertain","B23",,,"pyrimidine-2,4(1H,3H)-dione, 5-mercapto-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-mercapto","serjeant",,"A",, +"serjeant2493","O=c1[nH]cc(S)c(=O)[nH]1","InChI=1S/C4H4N2O2S/c7-3-2(9)1-5-4(8)6-3/h1,9H,(H2,5,6,7,8)","pKa3",">13",,"Conditions not stated","O5","Uncertain","B23",,,"pyrimidine-2,4(1H,3H)-dione, 5-mercapto-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-mercapto","serjeant",,"A",, +"serjeant2495","O=C1CC(=O)NC(=[Se])N1","InChI=1S/C4H4N2O2Se/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)","pKa1",3.74,,"Conditions not stated","E3bg","Uncertain","M68",,,"pyrimidin-4-(1H)-one, 2,3-dihydro-6-hydroxy-2-selenoxo-","['OPSIN_nickname1', 'chemaxon_nickname1']",2,"2-Selenobarbituric acid","serjeant",,"A",, +"serjeant2496","O=c1cc(S(=O)(=O)O)[nH]c(=O)[nH]1","InChI=1S/C4H4N2O5S/c7-2-1-3(12(9,10)11)6-4(8)5-2/h1H,(H,9,10,11)(H2,5,6,7,8)","pKa1",7.26,25,"C=0.005","E3bg","Approximate","G45",,,"pyrimidine-4-sulfonic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 6-sulfo","serjeant",,"A",, +"serjeant2497","Cn1ncc(=S)[nH]c1=O","InChI=1S/C4H5N3OS/c1-7-4(8)6-3(9)2-5-7/h2H,1H3,(H,6,8,9)","pKa1",6.25,25,"C=0.001","E3bg","Approximate","G63",,,"1,2,4-Triazin-3(2H)-one, 4,5-dihydro-2-methyl-5-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2498","Cn1c(=S)cn[nH]c1=O","InChI=1S/C4H5N3OS/c1-7-3(9)2-5-6-4(7)8/h2H,1H3,(H,6,8)","pKa1",8.57,25,"C=0.001","E3bg","Approximate","G63",,,"1,2,4-Triazin-3(2H)-one, 4,5-dihydro-4-methyl-5-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2499","CSc1cn[nH]c(=O)n1","InChI=1S/C4H5N3OS/c1-9-3-2-5-7-4(8)6-3/h2H,1H3,(H,6,7,8)","pKa1",9.18,25,"C=0.001","E3bg","Approximate","G63",,,"1,2,4-Triazin-3(2H)-one, 5-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2500","Cn1ncc(=O)[nH]c1=S","InChI=1S/C4H5N3OS/c1-7-4(9)6-3(8)2-5-7/h2H,1H3,(H,6,8,9)","pKa1",6.24,25,"C=0.001","E3bg","Approximate","G63",,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-2-methyl-3-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2501","Cn1c(=O)cn[nH]c1=S","InChI=1S/C4H5N3OS/c1-7-3(8)2-5-6-4(7)9/h2H,1H3,(H,6,9)","pKa1",8.12,25,"C=0.001","E3bg","Approximate","G63",,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-4-methyl-3-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2502","Cc1n[nH]c(=S)[nH]c1=O","InChI=1S/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)","pKa1",6.47,25,"C=0.001","E3bg","Approximate","J17",,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-6-methyl-3-thioxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2502","Cc1n[nH]c(=S)[nH]c1=O","InChI=1S/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)","pKa1",6.39,25,"C=0.005","E3bg","Uncertain","K9",,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-6-methyl-3-thioxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2503","CSc1nc(=O)cn[nH]1","InChI=1S/C4H5N3OS/c1-9-4-6-3(8)2-5-7-4/h2H,1H3,(H,6,7,8)","pKaH1",-1.17,"not_stated","C=0.001","O6","Uncertain","B137",,,"1,2,4-Triazin-5(2H)-one, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2503","CSc1nc(=O)cn[nH]1","InChI=1S/C4H5N3OS/c1-9-4-6-3(8)2-5-7-4/h2H,1H3,(H,6,7,8)","pKa1",5.92,"not_stated","C=0.001, I=0.01, mixed constant","O5","Uncertain","B137",,,"1,2,4-Triazin-5(2H)-one, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2503","CSc1nc(=O)cn[nH]1","InChI=1S/C4H5N3OS/c1-9-4-6-3(8)2-5-7-4/h2H,1H3,(H,6,7,8)","pKa1",5.94,25,"C=0.001","E3bg","Approximate","G63",,,"1,2,4-Triazin-5(2H)-one, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2504","OB(O)c1cccs1","InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H","pKa1",8.11,25,"Thermodynamic quantities are calculated from the results","E3bg","Approximate","B143",,,"2-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2504","OB(O)c1cccs1","InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H","pKa1",8.24,0.2,"Thermodynamic quantities are calculated from the results","E3bg","Approximate","B143",,,"2-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2504","OB(O)c1cccs1","InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H","pKa1",8.21,5,"Thermodynamic quantities are calculated from the results","E3bg","Approximate","B143",,,"2-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2504","OB(O)c1cccs1","InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H","pKa1",8.18,10,"Thermodynamic quantities are calculated from the results","E3bg","Approximate","B143",,,"2-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2504","OB(O)c1cccs1","InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H","pKa1",8.15,15,"Thermodynamic quantities are calculated from the results","E3bg","Approximate","B143",,,"2-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2504","OB(O)c1cccs1","InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H","pKa1",8.13,20,"Thermodynamic quantities are calculated from the results","E3bg","Approximate","B143",,,"2-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2504","OB(O)c1cccs1","InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H","pKa1",8.09,30,"Thermodynamic quantities are calculated from the results","E3bg","Approximate","B143",,,"2-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2504","OB(O)c1cccs1","InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H","pKa1",8.08,35,"Thermodynamic quantities are calculated from the results","E3bg","Approximate","B143",,,"2-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2504","OB(O)c1cccs1","InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H","pKa1",8.07,40,"Thermodynamic quantities are calculated from the results","E3bg","Approximate","B143",,,"2-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2504","OB(O)c1cccs1","InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H","pKa1",8.06,45,"Thermodynamic quantities are calculated from the results","E3bg","Approximate","B143",,,"2-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2504","OB(O)c1cccs1","InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H","pKa1",8.06,50,"Thermodynamic quantities are calculated from the results","E3bg","Approximate","B143",,,"2-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2505","OB(O)c1ccsc1","InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H","pKa1",8.77,25,,"E3bg","Approximate","B143",,,"3-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2505","OB(O)c1ccsc1","InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H","pKa1",8.91,0.2,,"E3bg","Approximate","B143",,,"3-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2505","OB(O)c1ccsc1","InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H","pKa1",8.88,5,,"E3bg","Approximate","B143",,,"3-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2505","OB(O)c1ccsc1","InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H","pKa1",8.85,10,,"E3bg","Approximate","B143",,,"3-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2505","OB(O)c1ccsc1","InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H","pKa1",8.82,15,,"E3bg","Approximate","B143",,,"3-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2505","OB(O)c1ccsc1","InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H","pKa1",8.8,20,,"E3bg","Approximate","B143",,,"3-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2505","OB(O)c1ccsc1","InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H","pKa1",8.74,30,,"E3bg","Approximate","B143",,,"3-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2505","OB(O)c1ccsc1","InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H","pKa1",8.71,35,,"E3bg","Approximate","B143",,,"3-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2505","OB(O)c1ccsc1","InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H","pKa1",8.69,40,,"E3bg","Approximate","B143",,,"3-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2505","OB(O)c1ccsc1","InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H","pKa1",8.68,45,,"E3bg","Approximate","B143",,,"3-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2505","OB(O)c1ccsc1","InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H","pKa1",8.67,50,,"E3bg","Approximate","B143",,,"3-Thiopheneboronic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2506","O=C1NC(C(=O)O)CS1","InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)","pKa1",3.32,22,"Mixed constant","E3bg","Approximate","M17",,,"thiazolidine-4-carboxylic acid, 2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2507","NS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1","InChI=1S/C4H5N3O4S/c5-12(10,11)3-1-2(8)6-4(9)7-3/h1H,(H2,5,10,11)(H2,6,7,8,9)","pKa1",5.43,25,"C=0.005","E3bg","Approximate","G45",,,"pyrimidine-4-sulfonamide, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2508","CCc1nc(=O)s[nH]1","InChI=1S/C4H6N2OS/c1-2-3-5-4(7)8-6-3/h2H2,1H3,(H,5,6,7)","pKa1",6.89,25,"C=0.01, mixed constant","E3bg","Approximate","G30",,,"1,2,4-Thiadiazol-5(2H)-one, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2509","CC(=NO)C(=O)CCl","InChI=1S/C4H6ClNO2/c1-3(6-8)4(7)2-5/h8H,2H2,1H3","pKa1",8.8,25,"C=0.0025-0.005, I=0.1(KNO3)","E",,"U9",,,"2-Butanone, 1-chloro-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2510","CC(=NO)C(=O)CBr","InChI=1S/C4H6BrNO2/c1-3(6-8)4(7)2-5/h8H,2H2,1H3","pKa1",8.75,25,"C=0.0025-0.005, I=0.1(KNO3)","E",,"U9",,,"2-Butanone, 1-bromo-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2511","CC(=NO)C(=O)CI","InChI=1S/C4H6INO2/c1-3(6-8)4(7)2-5/h8H,2H2,1H3","pKa1",8.78,25,"C=0.0025-0.005, I=0.1(KNO3)","E",,"U9",,,"2-Butanone, 3-hydroxyimino-1-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2512","NC1=NC(C(=O)O)CS1","InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)","pKaH1",2.03,25,"C=0.03, mixed constant","E3bg","Uncertain","G7",,,"2-Thiazoline-4-carboxylic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2512","NC1=NC(C(=O)O)CS1","InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)","pKa1",8.48,25,"C=0.03, mixed constant","E3bg","Approximate","G7",,,"2-Thiazoline-4-carboxylic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant2512","NC1=NC(C(=O)O)CS1","InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)","pKaH1",2.93,22,"Mixed constants","E3bg","Approximate","M17",,,"2-Thiazoline-4-carboxylic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2512","NC1=NC(C(=O)O)CS1","InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)","pKa1",8.36,22,"Mixed constants","E3bg","Approximate","M17",,,"2-Thiazoline-4-carboxylic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2513","CCOC(=O)C(Cl)[N+](=O)[O-]","InChI=1S/C4H6ClNO4/c1-2-10-4(7)3(5)6(8)9/h3H,2H2,1H3","pKa1",4.16,25,"I=0.06","O5","Approximate","A7",,,"Ethyl-chloro-2-nitroacetate","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2514","CCOC(=O)C(F)[N+](=O)[O-]","InChI=1S/C4H6FNO4/c1-2-10-4(7)3(5)6(8)9/h3H,2H2,1H3","pKa1",6.28,25,"I=0.06","O5","Approximate","A7",,,"Ethyl-fluoro-2-nitroacetate","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2515","CC(Cl)(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C4H6ClN3O6/c1-4(5,8(13)14)2-3(6(9)10)7(11)12/h3H,2H2,1H3","pKa1",2.32,20,,"O5","Approximate","T58a",,,"butane, 2-chloro-2,4,4-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2516","CSC(=S)NCC(=O)O","InChI=1S/C4H7NO2S2/c1-9-4(8)5-2-3(6)7/h2H2,1H3,(H,5,8)(H,6,7)","pKa1",3.19,25,"I=0.1(NaClO4), concentration constant","O2","Approximate","J9",,,"5-Thia-3-azahexanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2517","CC(=O)NCCS","InChI=1S/C4H9NOS/c1-4(6)5-2-3-7/h7H,2-3H2,1H3,(H,5,6)","pKa1",9.92,25,"C=0.00015 Heat of ionization=6.26 kcal/mol","O5","Approximate","I20",,,"acetamide, N-(2-mercaptoethyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2518","CCP(O)(=S)CC","InChI=1S/C4H11OPS/c1-3-6(5,7)4-2/h3-4H2,1-2H3,(H,5,7)","pKa1",2.54,20,"C=0.0004-0.05, concentration constant","C2","Approximate","K6",,,"Diethylphosphinothioic O-acid","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant2518","CCP(O)(=S)CC","InChI=1S/C4H11OPS/c1-3-6(5,7)4-2/h3-4H2,1-2H3,(H,5,7)","pKa1",2.8,20,"C=0.005 in 7% ethanol, 99% thione tautomer","E3bg","Uncertain","K63",,,"Diethylphosphinothioic O-acid","['manual_no_smiles']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant2519","CCCOP(C)(=S)S","InChI=1S/C4H11OPS2/c1-3-4-5-6(2,7)8/h3-4H2,1-2H3,(H,7,8)","pKa1",1.74,20,"C=0.005, 7% ethanol, mixed constant","E3bg","Very uncertain","K5",,,"o-Propyl, S-hydrogen methylphosphonodithioate-","['manual_no_smiles']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant2520","CCOP(O)(=S)CC","InChI=1S/C4H11O2PS/c1-3-6-7(5,8)4-2/h3-4H2,1-2H3,(H,5,8)","pKa1",1.88,20,"C=0.005 in 7% ethanol, 86% thione tautomer","E3bg","Very uncertain","K6",,,"O-Ethyl O-hydrogen ethylphosphonothioate","['manual_inconsistent']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant2521","CC(C)SP(C)(=O)O","InChI=1S/C4H11O2PS/c1-4(2)8-7(3,5)6/h4H,1-3H3,(H,5,6)","pKa1",2.02,20,"C=0.005, mixed constant","E3bg","Uncertain","N28",,,"S-Isopropyl hydrogen methylphosphonothioate","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2522","CCCOP(C)(O)=S","InChI=1S/C4H11O2PS/c1-3-4-6-7(2,5)8/h3-4H2,1-2H3,(H,5,8)","pKa1",1.87,20,"C=0.005 in 7% ethanol, 85% thione tautomer","E3bg","Very uncertain","K6",,,"O-Propyl O-Hydrogen methylphosphonothioate","['manual_inconsistent']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant2523","CCCSP(C)(=O)O","InChI=1S/C4H11O2PS/c1-3-4-8-7(2,5)6/h3-4H2,1-2H3,(H,5,6)","pKa1",2.03,20,"C=0.005, mixed constant","E3bg","Uncertain","N28",,,"S-Propyl hydrogen methylphosphonothioate","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2524","CCOP(=S)(S)OCC","InChI=1S/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)","pKa1",1.62,20,"C=0.005, 7% ethanol, mixed constant","E3bg","Very uncertain","K5",,,"O,O-Diethyl S-hydrogen phosphorodithioate","['OPSIN_name1', 'pubchem_name1']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant2525","CCCCSP(=O)(O)O","InChI=1S/C4H11O3PS/c1-2-3-4-9-8(5,6)7/h2-4H2,1H3,(H2,5,6,7)","pKa1",1,25,"C=0.04, I=0.9, mixed constants +Compound is subject to hydrolysis",,"Very uncertain","D42",,,"S-Butyl dihydrogen phosphorothioate","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2525","CCCCSP(=O)(O)O","InChI=1S/C4H11O3PS/c1-2-3-4-9-8(5,6)7/h2-4H2,1H3,(H2,5,6,7)","pKa2",5.5,25,"C=0.04, I=0.9, mixed constants +Compound is subject to hydrolysis",,"Very uncertain","D42",,,"S-Butyl dihydrogen phosphorothioate","['manual_inconsistent']",1,,"serjeant",,"A","25 (assumed)", +"serjeant2526","CCOP(=O)(S)OCC","InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)","pKa1",1.49,20,"C=0.005 in 7% ethanol, 64% thiol tautomer","E3bg","Very uncertain","K6",,,"O,O-Diethyl S-hydrogen phosphorothioate","['manual_inconsistent']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant2527","CCOP(O)(=[Se])OCC","InChI=1S/C4H11O3PSe/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)","pKa1",1.77,25,,"E3ag","Uncertain","T54",,,"O,O-Diethyl hydrogen phosphoroselenoate","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2528","O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O","InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)","pKaH1",1.73,25,"I=0.1(KNO3), concentration constants","E3bg","Uncertain","W21",,,"acetic acid, N,N-bis(phosphonomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2528","O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O","InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)","pKa1",2,25,"I=0.1(KNO3), concentration constants","E3bg","Uncertain","W21",,,"acetic acid, N,N-bis(phosphonomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2528","O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O","InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)","pKa2",5.01,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","W21",,,"acetic acid, N,N-bis(phosphonomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2528","O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O","InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)","pKa3",6.37,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","W21",,,"acetic acid, N,N-bis(phosphonomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2528","O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O","InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)","pKa4",10.8,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","W21",,,"acetic acid, N,N-bis(phosphonomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2529","NCCCCP(=O)(O)O","InChI=1S/C4H12NO3P/c5-3-1-2-4-9(6,7)8/h1-5H2,(H2,6,7,8)","pKaH1",2.55,"not_stated","C=0.02","E3bg","Uncertain","C38",,,"butylphosphonic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2529","NCCCCP(=O)(O)O","InChI=1S/C4H12NO3P/c5-3-1-2-4-9(6,7)8/h1-5H2,(H2,6,7,8)","pKa1",7.55,"not_stated","C=0.02","E3bg","Uncertain","C38",,,"butylphosphonic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2529","NCCCCP(=O)(O)O","InChI=1S/C4H12NO3P/c5-3-1-2-4-9(6,7)8/h1-5H2,(H2,6,7,8)","pKa2",10.9,"not_stated","C=0.02","E3bg","Uncertain","C38",,,"butylphosphonic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2532","C1=CCC=C1","InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2","pKa1",15,,,"O5","Uncertain","W10a",,,"Cyclopentadiene","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2533","O=c1c(O)c(O)c(=O)c1=O","InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H","pKa1",0.89,20,"I=1.0, mixed constant","O5","Approximate","A2",,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Croconic acid","serjeant",,"A",, +"serjeant2533","O=c1c(O)c(O)c(=O)c1=O","InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H","pKa2",3.06,20,"I=0.2 (KCl), mixed constant","E3bg","Approximate","A2",,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Croconic acid","serjeant",,"A","20 (assumed)", +"serjeant2533","O=c1c(O)c(O)c(=O)c1=O","InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H","pKa1",0.32,25,"I=2.0(HCl-NaCl), concentration constants","O5","Uncertain","C14",,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Croconic acid","serjeant",,"A",, +"serjeant2533","O=c1c(O)c(O)c(=O)c1=O","InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H","pKa2",1.51,25,"I=2.0(HCl-NaCl), concentration constants","O5","Uncertain","C14",,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Croconic acid","serjeant",,"A",, +"serjeant2533","O=c1c(O)c(O)c(=O)c1=O","InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H","pKa1",0.6,25,"I=0.1(NaCl)","E3bg","Uncertain","C14",,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Croconic acid","serjeant",,"A","25 (assumed)", +"serjeant2533","O=c1c(O)c(O)c(=O)c1=O","InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H","pKa2",1.8,25,"I=0.1(NaCl)","E3bg","Uncertain","C14",,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Croconic acid","serjeant",,"A","25 (assumed)", +"serjeant2534","Cc1c(O)c(=O)c1=O","InChI=1S/C5H4O3/c1-2-3(6)5(8)4(2)7/h6H,1H3","pKa1",0.24,,"C=0.0003-0.0005","O6","Uncertain","P15",,,"cyclobutenedione, 3-hydroxy-4-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2535","O=C1C=CC(=O)C1","InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2","pKa1",10.5,"not stated","1% methanol","E3bg","Uncertain","G46",,,"4-Cyclopentene-1,3-dione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% methanol" +"serjeant2536b","C(\C=C\C#C)(=O)O","InChI=1S/C5H4O2/c1-2-3-4-5(6)7/h1,3-4H,(H,6,7)/b4-3+","pKa1",3.75,25,"C=0.01, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"2-Penten-4-ynoic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2537","O=C(O)c1ccco1","InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)","pKa1",3.16,25,,"E3bg","Approximate","L73","Thermodynamic quantities are derived from the results",,"2-Furancarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"2-Furoic acid","serjeant",,"A",, +"serjeant2537","O=C(O)c1ccco1","InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)","pKa1",3.2,30,,"E3bg","Approximate","L73","Thermodynamic quantities are derived from the results",,"2-Furancarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"2-Furoic acid","serjeant",,"A",, +"serjeant2537","O=C(O)c1ccco1","InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)","pKa1",3.22,35,,"E3bg","Approximate","L73","Thermodynamic quantities are derived from the results",,"2-Furancarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"2-Furoic acid","serjeant",,"A",, +"serjeant2537","O=C(O)c1ccco1","InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)","pKa1",3.24,40,,"E3bg","Approximate","L73","Thermodynamic quantities are derived from the results",,"2-Furancarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"2-Furoic acid","serjeant",,"A",, +"serjeant2537","O=C(O)c1ccco1","InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)","pKa1",3.224,10,"C=0.005","C1","Approximate","K35","Thermodynamic quantities are derived from the results",,"2-Furancarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"2-Furoic acid","serjeant",,"A",, +"serjeant2537","O=C(O)c1ccco1","InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)","pKa1",3.272,25,"C=0.005","C1","Approximate","K35","Thermodynamic quantities are derived from the results",,"2-Furancarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"2-Furoic acid","serjeant",,"A",, +"serjeant2537","O=C(O)c1ccco1","InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)","pKa1",3.321,44,"C=0.005","C1","Approximate","K35","Thermodynamic quantities are derived from the results",,"2-Furancarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"2-Furoic acid","serjeant",,"A",, +"serjeant2537","O=C(O)c1ccco1","InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)","pKa1",2.98,25,"I=0.1(NaClO4), concentration constant","E3ag","Uncertain","R45",,,"2-Furancarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"2-Furoic acid","serjeant",,"A",, +"serjeant2537","O=C(O)c1ccco1","InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)","pKa1",3.2,25,"I=0.1(NaClO4), concentration constant","E3ag","Uncertain","R45",,,"2-Furancarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"2-Furoic acid","serjeant",,"A","25 (assumed)", +"serjeant2538","O=c1ccocc1O","InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H","pKaH1",-1.28,25,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","C47",,,"4H-Pyran-4-one, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6,"Pyromeconic acid","serjeant",,"AH",,"H2SO4" +"serjeant2538","O=c1ccocc1O","InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H","pKa1",7.99,25,"I=0.50 to 0.01(NaCl)","E3bg","Approximate","R4",,,"4H-Pyran-4-one, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6,"Pyromeconic acid","serjeant",,"A",, +"serjeant2538","O=c1ccocc1O","InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H","pKa1",7.91,24,"I=0.13","E3bg","Approximate","T60",,,"4H-Pyran-4-one, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6,"Pyromeconic acid","serjeant",,"A",, +"serjeant2539","O=c1c(O)cocc1O","InChI=1S/C5H4O4/c6-3-1-9-2-4(7)5(3)8/h1-2,6-7H","pKa1",7.68,24,"I=0.12","E3bg","Approximate","T60",,,"4H-Pyran-4-one, 3,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2539","O=c1c(O)cocc1O","InChI=1S/C5H4O4/c6-3-1-9-2-4(7)5(3)8/h1-2,6-7H","pKa2",10.54,24,"I=0.13","E3bg","Approximate","T60",,,"4H-Pyran-4-one, 3,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2540","c1ncc2[nH]cnc2n1","InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","pKa1",8.98,20,"I=0.1","O5","Uncertain","L34","Thermodynamic quantities are derived from the results",,"Purine","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2540","c1ncc2[nH]cnc2n1","InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","pKa1",8.72,30,"I=0.1","O5","Uncertain","L34","Thermodynamic quantities are derived from the results",,"Purine","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2540","c1ncc2[nH]cnc2n1","InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","pKa1",8.5,40,"I=0.1","O5","Uncertain","L34","Thermodynamic quantities are derived from the results",,"Purine","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2540","c1ncc2[nH]cnc2n1","InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","pKa1",8.35,50,"I=0.1","O5","Uncertain","L34","Thermodynamic quantities are derived from the results",,"Purine","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2541","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKa1",9.87,20,"I=0.005","E3bg","Approximate","L34","Thermodynamic quantities are derived from the results",,"6-Purinylamine","['manual_inconsistent']",1,"Adenine","serjeant",,"A",, +"serjeant2541","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKa1",9.7,30,"I=0.005","E3bg","Approximate","L34","Thermodynamic quantities are derived from the results",,"6-Purinylamine","['manual_inconsistent']",1,"Adenine","serjeant",,"A",, +"serjeant2541","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKa1",9.45,40,"I=0.005","E3bg","Approximate","L34","Thermodynamic quantities are derived from the results",,"6-Purinylamine","['manual_inconsistent']",1,"Adenine","serjeant",,"A",, +"serjeant2541","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKa1",9.21,50,"I=0.005","E3bg","Approximate","L34","Thermodynamic quantities are derived from the results",,"6-Purinylamine","['manual_inconsistent']",1,"Adenine","serjeant",,"A",, +"serjeant2541","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",4.22,20,"C=0.003, I=0.006-0.012","E3bg","Approximate","L35","Thermodynamic quantities are derived from the results",,"6-Purinylamine","['manual_inconsistent']",1,"Adenine","serjeant",,"AH",, +"serjeant2541","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKa1",9.96,20,"C=0.003, I=0.006-0.012","E3bg","Approximate","L35","Thermodynamic quantities are derived from the results",,"6-Purinylamine","['manual_inconsistent']",1,"Adenine","serjeant",,"A",, +"serjeant2541","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",4.12,30,"mixed constants","E3bg","Approximate","L35","Thermodynamic quantities are derived from the results",,"6-Purinylamine","['manual_inconsistent']",1,"Adenine","serjeant",,"AH",, +"serjeant2541","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKa1",9.67,30,"mixed constants","E3bg","Approximate","L35","Thermodynamic quantities are derived from the results",,"6-Purinylamine","['manual_inconsistent']",1,"Adenine","serjeant",,"A",, +"serjeant2541","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",4.06,40,"mixed constants","E3bg","Approximate","L35","Thermodynamic quantities are derived from the results",,"6-Purinylamine","['manual_inconsistent']",1,"Adenine","serjeant",,"AH",, +"serjeant2541","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKa1",9.49,40,"mixed constants","E3bg","Approximate","L35","Thermodynamic quantities are derived from the results",,"6-Purinylamine","['manual_inconsistent']",1,"Adenine","serjeant",,"A",, +"serjeant2541","Nc1ncnc2nc[nH]c12","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)","pKaH1",3.7,20,"I=1.0(NaNO3)","E3bg","Uncertain","F19",,,"6-Purinylamine","['manual_inconsistent']",1,"Adenine","serjeant",,"AH",, +"serjeant2542","O=C1CCC=C1O","InChI=1S/C5H6O2/c6-4-2-1-3-5(4)7/h2,6H,1,3H2","pKa1",9.14,20,"100% enol form","E3bh","Approximate","S52",,,"2-Cyclopentenone, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2543","OCc1ccco1","InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2","pKa1",9.55,,,"C1",,"B22",,,"methanol, 2-furyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Furfuryl alcohol","serjeant",,"A",, +"serjeant2544","CCC#CC(=O)O","InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2H2,1H3,(H,6,7)","pKa1",2.61,25,"C=0.01, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"2-Pentynoic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2545","CC#CCC(=O)O","InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h4H2,1H3,(H,6,7)","pKa1",3.59,25,"C=0.01, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"3-Pentynoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2546","C#CCCC(=O)O","InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h1H,3-4H2,(H,6,7)","pKa1",4.2,25,"C=0.01, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"4-Pentynoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2547","CC1=C(O)C(=O)OC1","InChI=1S/C5H6O3/c1-3-2-8-5(7)4(3)6/h6H,2H2,1H3","pKa1",7.77,20,"100% enol","E3bh","Approximate","S52",,,"furan-2(5H)-one, 3-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2548","CC1=C(O)COC1=O","InChI=1S/C5H6O3/c1-3-4(6)2-8-5(3)7/h6H,2H2,1H3","pKa1",4.15,25,"Conditions not stated","C","Reliable","B49",,,"furan-2(5H)-one, 4-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Tetronic acid 3-methyl","serjeant",,"A",, +"serjeant2548","CC1=C(O)COC1=O","InChI=1S/C5H6O3/c1-3-4(6)2-8-5(3)7/h6H,2H2,1H3","pKa1",3.6,,"Conditions not stated",,"Uncertain","C45",,,"furan-2(5H)-one, 4-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Tetronic acid 3-methyl","serjeant",,"A",, +"serjeant2549","CC(=O)/C=C/C(=O)O","InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2+","pKa1",3.24,25,,,"Uncertain","S11",,,"2-Pentenoic acid, 4-oxo-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2550","C=C(CC(=O)O)C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)","pKa1",3.629,25,"I=1.0(NaClO4) values extrapolated to C=0, concentration constants +*Reference E3bg salt half cell Ag;AgCl I NaCl (C=0.01), NaClO4(C=0.99)|| bridge:- 1.00M NaClO4","E3bg, R3d","Reliable","S31",,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Itaconic acid","serjeant",,"A",, +"serjeant2550","C=C(CC(=O)O)C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)","pKa2",4.998,25,"I=1.0(NaClO4) values extrapolated to C=0, concentration constants +*Reference E3bg salt half cell Ag;AgCl I NaCl (C=0.01), NaClO4(C=0.99)|| bridge:- 1.00M NaClO4","E3bg, R3d","Reliable","S31",,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Itaconic acid","serjeant",,"A",, +"serjeant2550","C=C(CC(=O)O)C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)","pKa1",3.61,31,"I=0.1(NaClO4), mixed constants","E3bg","Approximate","R11",,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Itaconic acid","serjeant",,"A",, +"serjeant2550","C=C(CC(=O)O)C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)","pKa2",5.08,31,"I=0.1(NaClO4), mixed constants","E3bg","Approximate","R11",,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Itaconic acid","serjeant",,"A",, +"serjeant2550","C=C(CC(=O)O)C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)","pKa1",3.68,25,"I=0.1(NaClO4), concentration constants","E3bg","Approximate","Y12",,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Itaconic acid","serjeant",,"A",, +"serjeant2550","C=C(CC(=O)O)C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)","pKa2",5.14,25,"I=0.1(NaClO4), concentration constants","E3bg","Approximate","Y12",,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Itaconic acid","serjeant",,"A",, +"serjeant2550","C=C(CC(=O)O)C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)","pKa1",4.05,10,"I=0.1(NaClO4), concentration constants","E3bg, R3d","Approximate","K61",,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Itaconic acid","serjeant",,"A",, +"serjeant2550","C=C(CC(=O)O)C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)","pKa2",5.4,10,"I=0.1(NaClO4), concentration constants","E3bg, R3d","Approximate","K61",,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Itaconic acid","serjeant",,"A",, +"serjeant2550","C=C(CC(=O)O)C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)","pKa1",3.95,18,"Equation derived for variation with temperature","E3bg, R3d","Approximate","K61",,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Itaconic acid","serjeant",,"A",, +"serjeant2550","C=C(CC(=O)O)C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)","pKa2",5.54,18,"Equation derived for variation with temperature","E3bg, R3d","Approximate","K61",,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Itaconic acid","serjeant",,"A",, +"serjeant2550","C=C(CC(=O)O)C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)","pKa1",3.92,28.4,"Equation derived for variation with temperature","E3bg, R3d","Approximate","K61",,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Itaconic acid","serjeant",,"A",, +"serjeant2550","C=C(CC(=O)O)C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)","pKa2",5.73,28.4,"Equation derived for variation with temperature","E3bg, R3d","Approximate","K61",,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Itaconic acid","serjeant",,"A",, +"serjeant2550","C=C(CC(=O)O)C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)","pKa1",3.87,36.4,"Equation derived for variation with temperature","E3bg, R3d","Approximate","K61",,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Itaconic acid","serjeant",,"A",, +"serjeant2550","C=C(CC(=O)O)C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)","pKa2",5.82,36.4,"Equation derived for variation with temperature","E3bg, R3d","Approximate","K61",,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Itaconic acid","serjeant",,"A",, +"serjeant2551a","C/C(=C/C(=O)O)C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-","pKa1",2.2,25,"I=0.1(NaClO4), concentration constant","E3bg","Uncertain","Y12",,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Citraconic acid","serjeant",,"A",, +"serjeant2551a","C/C(=C/C(=O)O)C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-","pKa2",5.6,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","Y12",,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Citraconic acid","serjeant",,"A","25 (assumed)", +"serjeant2551a","C/C(=C/C(=O)O)C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-","pKa1",2.8,20,"pk1 was corrected for the acid - anhydride equilibrium","E3bg","Uncertain","E1",,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Citraconic acid","serjeant",,"A",, +"serjeant2551a","C/C(=C/C(=O)O)C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-","pKa2",6.1,20,"pk1 was corrected for the acid - anhydride equilibrium","E3bg","Uncertain","E1",,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Citraconic acid","serjeant",,"A",, +"serjeant2551a","C/C(=C/C(=O)O)C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-","pKa1",2.55,30,"pk1 was corrected for the acid - anhydride equilibrium","O5","Uncertain","S60",,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Citraconic acid","serjeant",,"A",, +"serjeant2551a","C/C(=C/C(=O)O)C(=O)O","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-","pKa2",6.3,30,"pk1 was corrected for the acid - anhydride equilibrium","O5","Uncertain","S60",,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Citraconic acid","serjeant",,"A",, +"serjeant2552a","[C@@H]1([C@H](C1)C(=O)O)C(=O)O","InChI=1S/C5H6O4/c6-4(7)2-1-3(2)5(8)9/h2-3H,1H2,(H,6,7)(H,8,9)/t2-,3+","pKa1",3.56,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2552a","[C@@H]1([C@H](C1)C(=O)O)C(=O)O","InChI=1S/C5H6O4/c6-4(7)2-1-3(2)5(8)9/h2-3H,1H2,(H,6,7)(H,8,9)/t2-,3+","pKa2",6.65,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2552b","[C@@H]1([C@@H](C1)C(=O)O)C(=O)O","InChI=1S/C5H6O4/c6-4(7)2-1-3(2)5(8)9/h2-3H,1H2,(H,6,7)(H,8,9)/t2-,3-/m1/s1","pKa1",3.8,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20 (assumed)", +"serjeant2552b","[C@@H]1([C@@H](C1)C(=O)O)C(=O)O","InChI=1S/C5H6O4/c6-4(7)2-1-3(2)5(8)9/h2-3H,1H2,(H,6,7)(H,8,9)/t2-,3-/m1/s1","pKa2",5.08,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20 (assumed)", +"serjeant2553","O=C(O)C1CCOC1=O","InChI=1S/C5H6O4/c6-4(7)3-1-2-9-5(3)8/h3H,1-2H2,(H,6,7)","pKa1",3.75,20,"C=0.001-0.002","E3bg","Approximate","I4",,,"ixolane-3-carboxylic acid, 2-oxo-","['chemaxon_nickname1', 'manual_only_one']",2,"Tetrahydrofuran-3-carboxylic acid, 2-oxo","serjeant",,"A",, +"serjeant2554","Cn1cnc2nn[nH]c2c1=N","InChI=1S/C5H6N6/c1-11-2-7-5-3(4(11)6)8-10-9-5/h2,6H,1H3,(H,8,9,10)","pKaH1",3.25,20,"C=0.0001, I=0.01, mixed constants","O5","Approximate","A21",,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-imine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2554","Cn1cnc2nn[nH]c2c1=N","InChI=1S/C5H6N6/c1-11-2-7-5-3(4(11)6)8-10-9-5/h2,6H,1H3,(H,8,9,10)","pKa1",9.12,20,"C=0.0001, I=0.01, mixed constants","O5","Approximate","A21",,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-imine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2555","O=C1CCCC1","InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2","pK(enol)",11.8,25,,"KIN","Uncertain","B55",,,"Cyclopentanone","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant2555","O=C1CCCC1","InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2","pK(keto)",16.7,25,,"KIN","Uncertain","B55",,,"Cyclopentanone","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant2556","CC(C)=CC(=O)O","InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)","pKa1",5.12,25,"C=0.01","E3bg","Approximate","B112",,,"2-Butenoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2557a","C[C@@H]1[C@@H](C1)C(=O)O","InChI=1S/C5H8O2/c1-3-2-4(3)5(6)7/h3-4H,2H2,1H3,(H,6,7)/t3-,4+/m0/s1","pKa1",5.02,25,,"E3bg","Approximate","M12",,,"cyclopropanecarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2557b","C[C@H]1[C@@H](C1)C(=O)O","InChI=1S/C5H8O2/c1-3-2-4(3)5(6)7/h3-4H,2H2,1H3,(H,6,7)/t3-,4-/m1/s1","pKa1",5,25,,"E3bg","Approximate","M12",,,"cyclopropanecarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2558","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKa1",9.1,10,"I=1.0(KCl), concentration constant","E3bg","Approximate","I31","Thermodynamic quantities are derived from the results"," Other values in E11 132 M50 R52 and S42","2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetylacetone","serjeant",,"A",, +"serjeant2558","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKa1",9.02,20,"I=1.0(KCl), concentration constant","E3bg","Approximate","I31","Thermodynamic quantities are derived from the results"," Other values in E11 132 M50 R52 and S42","2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetylacetone","serjeant",,"A",, +"serjeant2558","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKa1",8.94,30,"I=1.0(KCl), concentration constant","E3bg","Approximate","I31","Thermodynamic quantities are derived from the results"," Other values in E11 132 M50 R52 and S42","2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetylacetone","serjeant",,"A",, +"serjeant2558","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKa1",8.86,40,"I=1.0(KCl), concentration constant","E3bg","Approximate","I31","Thermodynamic quantities are derived from the results"," Other values in E11 132 M50 R52 and S42","2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetylacetone","serjeant",,"A",, +"serjeant2558","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKa1",9.09,15,"I=1.0(KCl), concentration constant","E3bg","Approximate","L3a","Thermodynamic quantities are derived from the results"," Other values in E11 132 M50 R52 and S42","2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetylacetone","serjeant",,"A",, +"serjeant2558","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKa1",9.03,25,"I=1.0(KCl), concentration constant","E3bg","Approximate","L3a","Thermodynamic quantities are derived from the results"," Other values in E11 132 M50 R52 and S42","2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetylacetone","serjeant",,"A",, +"serjeant2558","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKa1",8.97,35,"I=1.0(KCl), concentration constant","E3bg","Approximate","L3a","Thermodynamic quantities are derived from the results"," Other values in E11 132 M50 R52 and S42","2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetylacetone","serjeant",,"A",, +"serjeant2558","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKa1",8.91,45,"I=1.0(KCl), concentration constant","E3bg","Approximate","L3a","Thermodynamic quantities are derived from the results"," Other values in E11 132 M50 R52 and S42","2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetylacetone","serjeant",,"A",, +"serjeant2558","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKa1",9.17,5,"C=0.00005, 0.5-1.0% ethanol, mixed constant","O5","Approximate","C4",," Other values in E11 132 M50 R52 and S42","2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetylacetone","serjeant",,"A",,"0.5-1.0% ethanol" +"serjeant2558","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKa1",9.01,25,"C=0.00005, 0.5-1.0% ethanol, mixed constant",,,"C5",," Other values in E11 132 M50 R52 and S42","2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetylacetone","serjeant",,"A",,"0.5-1.0% ethanol" +"serjeant2558","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKa1",8.89,45,"C=0.00005, 0.5-1.0% ethanol, mixed constant",,,"C5",," Other values in E11 132 M50 R52 and S42","2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetylacetone","serjeant",,"A",,"0.5-1.0% ethanol" +"serjeant2558","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKa1(enol)",8.24,25,"Calculated using absorbance data",,"Uncertain","C5",," Other values in E11 132 M50 R52 and S42","2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetylacetone","serjeant",,"A",, +"serjeant2558","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKa1(keto)",8.93,25,"Calculated using absorbance data",,"Uncertain","C5",," Other values in E11 132 M50 R52 and S42","2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetylacetone","serjeant",,"A",, +"serjeant2558","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKa1",8.76,20,"I=0.03","E3bg","Approximate","B47",," Other values in E11 132 M50 R52 and S42","2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetylacetone","serjeant",,"A",, +"serjeant2558","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKa1",8.78,30,"I=0.03","O2","Approximate","B47",," Other values in E11 132 M50 R52 and S42","2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetylacetone","serjeant",,"A",, +"serjeant2558","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKa1",8.84,20,"C=0.00002, I=0.1(NaClO4)","O5","Approximate","K49",," Other values in E11 132 M50 R52 and S42","2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetylacetone","serjeant",,"A",, +"serjeant2558","CC(=O)CC(C)=O","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","pKa1",8.88,25,"I=1.0(KCl), concentration constant","E3bg","Approximate","S20",," Other values in E11 132 M50 R52 and S42","2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetylacetone","serjeant",,"A",, +"serjeant2559a","C(\C=C/CC)(=O)O","InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3-","pKa1",4.7,25,,"E3bg","Approximate","M12",,,"2-Pentenoic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2559b","C(\C=C\CC)(=O)O","InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+","pKa1",4.74,25,,"E3bg","Approximate","M12",,,"2-Pentenoic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2560","CC(C=O)CC(=O)O","InChI=1S/C5H8O3/c1-4(3-6)2-5(7)8/h3-4H,2H2,1H3,(H,7,8)","pKa1",5.02,,,"E",,"P68",,,"butanoic acid, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2561","COC(=O)CC(C)=O","InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3","pKa1",10.72,20.8,,"E3bg","Uncertain","R53",,,"Methyl 3-oxobutanoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2562","CC(=O)CCC(=O)O","InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)","pKa1",4.6,25,,"E3bg","Uncertain","C57",,,"pentanoic acid, 4-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2563","CCOC(=O)CC(=O)O","InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)","pKa1",3.23,7,"Mixed constant","E3bg","Uncertain","L33",,,"acetic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Ethyl hydrogen malonate","serjeant",,"A",, +"serjeant2563","CCOC(=O)CC(=O)O","InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)","pKa1",3.25,25,"Mixed constant","E3bg","Uncertain","L33",,,"acetic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Ethyl hydrogen malonate","serjeant",,"A",, +"serjeant2563","CCOC(=O)CC(=O)O","InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)","pKa1",3.31,37,"Mixed constant","E3bg","Uncertain","L33",,,"acetic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Ethyl hydrogen malonate","serjeant",,"A",, +"serjeant2563","CCOC(=O)CC(=O)O","InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)","pKa1",3.45,25,"Mixed constant","E3bg","Approximate","G23",,,"acetic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Ethyl hydrogen malonate","serjeant",,"A",, +"serjeant2563","CCOC(=O)CC(=O)O","InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)","pKa1",3.9,25,"Mixed constant","E3bg","Approximate","G23",,,"acetic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Ethyl hydrogen malonate","serjeant",,"A",,"D2O" +"serjeant2564","CC(CC(=O)O)C(=O)O","InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)","pKa1",3.88,25,"I=0.1(NaClO4)","E3ag","Uncertain","R46",,,"butanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2564","CC(CC(=O)O)C(=O)O","InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)","pKa2",5.35,25,"I=0.1(NaClO4)","E3ag","Uncertain","R46",,,"butanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2564","CC(CC(=O)O)C(=O)O","InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)","pKa1",4,25,"I=0.1(NaClO4)","E3ag","Uncertain","R46",,,"butanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant2564","CC(CC(=O)O)C(=O)O","InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)","pKa2",5.79,25,"I=0.1(NaClO4)","E3ag","Uncertain","R46",,,"butanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant2565","O=C(O)CCCC(=O)O","InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)","pKa1",4.35,25,"C=0.005, I=0.005","O3, R3d","Approximate","J19",,,"Pentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glutaric acid","serjeant",,"A",, +"serjeant2565","O=C(O)CCCC(=O)O","InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)","pKa2",5.4,25,"C=0.005, I=0.005","O3, R3d","Approximate","J19",,,"Pentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glutaric acid","serjeant",,"A",, +"serjeant2565","O=C(O)CCCC(=O)O","InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)","pKa1",4.3,20,"C=0.005","E3bg, R3a","Approximate","D43",,,"Pentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glutaric acid","serjeant",,"A",, +"serjeant2565","O=C(O)CCCC(=O)O","InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)","pKa2",5.65,20,"C=0.005","E3bg, R3a","Approximate","D43",,,"Pentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glutaric acid","serjeant",,"A",, +"serjeant2565","O=C(O)CCCC(=O)O","InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)","pKa1",4.42,25,"C=0.00125","E3bg, R3c","Approximate","B146",,,"Pentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glutaric acid","serjeant",,"A",, +"serjeant2565","O=C(O)CCCC(=O)O","InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)","pKa2",5.44,25,"C=0.00125","E3bg, R3c","Approximate","B146",,,"Pentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glutaric acid","serjeant",,"A",, +"serjeant2565","O=C(O)CCCC(=O)O","InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)","pKa1",4.14,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h","Approximate","S134",,,"Pentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glutaric acid","serjeant",,"A",, +"serjeant2565","O=C(O)CCCC(=O)O","InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)","pKa2",5.01,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h","Approximate","S134",,,"Pentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glutaric acid","serjeant",,"A",, +"serjeant2565","O=C(O)CCCC(=O)O","InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)","pKa1",4.09,25,"C=0.02, I=0.5(LiClO4)","E3bg","Approximate","D33",,,"Pentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glutaric acid","serjeant",,"A",, +"serjeant2565","O=C(O)CCCC(=O)O","InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)","pKa2",4.84,25,"C=0.02, I=0.5(LiClO4)","E3bg","Approximate","D33",,,"Pentanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Glutaric acid","serjeant",,"A",, +"serjeant2566","CC(C)(C(=O)O)C(=O)O","InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)","pKa2",5.44,25,"I=mixed constant","E3bg","Approximate","S18",,,"propanedioic acid, dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2566","CC(C)(C(=O)O)C(=O)O","InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)","pKa1",3.03,25,"I=mixed constant","E3bg","Uncertain","L33",,,"propanedioic acid, dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2566","CC(C)(C(=O)O)C(=O)O","InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)","pKa2",5.73,25,"I=mixed constant","E3bg","Uncertain","L33",,,"propanedioic acid, dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2566","CC(C)(C(=O)O)C(=O)O","InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)","pKa1",3.06,37,"I=mixed constant","E3bg","Uncertain","L33",,,"propanedioic acid, dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2566","CC(C)(C(=O)O)C(=O)O","InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)","pKa2",5.8,37,"I=mixed constant","E3bg","Uncertain","L33",,,"propanedioic acid, dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2567","CCC(C(=O)O)C(=O)O","InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)","pKa1",2.96,25,"C=0.01","E3bg","Approximate","G23",,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2567","CCC(C(=O)O)C(=O)O","InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)","pKa2",5.81,25,"C=0.01","E3bg","Approximate","G23",,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2567","CCC(C(=O)O)C(=O)O","InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)","pKa1",3.46,62,"C=0.01","E3bg","Approximate","G23",,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"D2O" +"serjeant2567","CCC(C(=O)O)C(=O)O","InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)","pKa2",6.28,62,"C=0.01","E3bg","Approximate","G23",,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"D2O" +"serjeant2567","CCC(C(=O)O)C(=O)O","InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)","pKa1",2.99,25,"C=0.01","E3bg","Uncertain","W40",,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2567","CCC(C(=O)O)C(=O)O","InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)","pKa2",5.83,25,"C=0.01","E3bg","Uncertain","W40",,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2568","CC(OCC(=O)O)C(=O)O","InChI=1S/C5H8O5/c1-3(5(8)9)10-2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)","pKa1",3.03,25,,"E3ag","Approximate","S92",,,"3-Oxapentanedioic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2568","CC(OCC(=O)O)C(=O)O","InChI=1S/C5H8O5/c1-3(5(8)9)10-2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)","pKa2",4.58,25,,"E3ag","Approximate","S92",,,"3-Oxapentanedioic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2569","O=C(O)C(O)C(O)C(O)C(=O)O","InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)","pKa1",3.08,20,"C=0.005, concentration constants","E3bg","Uncertain","D13",,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Xylotrihydroxyglutaric acid","serjeant",,"A",, +"serjeant2569","O=C(O)C(O)C(O)C(O)C(=O)O","InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)","pKa2",4.21,20,"C=0.005, concentration constants","E3bg","Uncertain","D13",,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Xylotrihydroxyglutaric acid","serjeant",,"A",, +"serjeant2569","O=C(O)C(O)C(O)C(O)C(=O)O","InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)","pKa1",3.29,25,"C=0.005, concentration constants",,,"G47",,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Xylotrihydroxyglutaric acid","serjeant",,"A",, +"serjeant2569","O=C(O)C(O)C(O)C(O)C(=O)O","InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)","pKa2",4.52,25,"C=0.005, concentration constants",,,"G47",,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Xylotrihydroxyglutaric acid","serjeant",,"A",, +"serjeant2569","O=C(O)C(O)C(O)C(O)C(=O)O","InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)","pKa1",3.07,23,"C=0.005, I=0.2(KCl)","E3bg, R3d","Uncertain","D15",,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Xylotrihydroxyglutaric acid","serjeant",,"A","23-25", +"serjeant2569","O=C(O)C(O)C(O)C(O)C(=O)O","InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)","pKa2",3.94,23,"C=0.005, I=0.2(KCl)","E3bg, R3d","Uncertain","D15",,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Xylotrihydroxyglutaric acid","serjeant",,"A","23-25", +"serjeant2570","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",6.02,25,"I=0.1 (KCl), concentration constants","E3bg","Approximate","D47",,,"ethylamine, 2-(4'-imidazolyl)-","['manual_inconsistent']",1,"Histamine","serjeant",,"AH",, +"serjeant2570","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",9.7,25,"I=0.1 (KCl), concentration constants","E3bg","Approximate","D47",,,"ethylamine, 2-(4'-imidazolyl)-","['manual_inconsistent']",1,"Histamine","serjeant",,"AH",, +"serjeant2570","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",6.12,25,"I=0.12(KCl)","E3bg, R3f","Approximate","C39","Thermodynamic quantities are derived from the results",,"ethylamine, 2-(4'-imidazolyl)-","['manual_inconsistent']",1,"Histamine","serjeant",,"AH",, +"serjeant2570","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",9.88,25,"I=0.12(KCl)","E3bg, R3f","Approximate","C39","Thermodynamic quantities are derived from the results",,"ethylamine, 2-(4'-imidazolyl)-","['manual_inconsistent']",1,"Histamine","serjeant",,"AH",, +"serjeant2570","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",5.86,35,"I=0.12(KCl)","E3bg, R3f","Approximate","C39","Thermodynamic quantities are derived from the results",,"ethylamine, 2-(4'-imidazolyl)-","['manual_inconsistent']",1,"Histamine","serjeant",,"AH",, +"serjeant2570","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",9.52,35,"I=0.12(KCl)","E3bg, R3f","Approximate","C39","Thermodynamic quantities are derived from the results",,"ethylamine, 2-(4'-imidazolyl)-","['manual_inconsistent']",1,"Histamine","serjeant",,"AH",, +"serjeant2570","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH1",5.65,45,"I=0.12(KCl)","E3bg, R3f","Approximate","C39","Thermodynamic quantities are derived from the results",,"ethylamine, 2-(4'-imidazolyl)-","['manual_inconsistent']",1,"Histamine","serjeant",,"AH",, +"serjeant2570","NCCc1c[nH]cn1","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","pKaH2",9.2,45,"I=0.12(KCl)","E3bg, R3f","Approximate","C39","Thermodynamic quantities are derived from the results",,"ethylamine, 2-(4'-imidazolyl)-","['manual_inconsistent']",1,"Histamine","serjeant",,"AH",, +"serjeant2571","CCC(C)C(=O)O","InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)","pKa1",4.761,25,,"E3bg","Approximate","C54",,,"butanoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2572","CCCCC(=O)O","InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)","pKa1",4.763,10,,"E3bg","Approximate","C54",,,"Pentanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2572","CCCCC(=O)O","InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)","pKa1",4.861,40,,"E3bg","Approximate","C54",,,"Pentanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2572","CCCCC(=O)O","InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)","pKa1",4.8,25,,"E3bg","Uncertain","C57",,,"Pentanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2573","CC(C)(C)C(=O)O","InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)","pKa1",5.04,25,"C=0.004-0.01, mixed constant","C1","Approximate","S120",,,"propanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pivalic acid","serjeant",,"A",, +"serjeant2573","CC(C)(C)C(=O)O","InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)","pKa1",5.032,25,"C=0.004-0.01, mixed constant","E3bg","Approximate","W29",,,"propanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pivalic acid","serjeant",,"A",, +"serjeant2573","CC(C)(C)C(=O)O","InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)","pKa1",5.03,25,"I<0.07","O3","Approximate","B51",,,"propanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pivalic acid","serjeant",,"A",,"D2O" +"serjeant2573","CC(C)(C)C(=O)O","InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)","pKa1",5.52,25,"Based on for acetic acid in pK=5.28","O3","Approximate","B51",,,"propanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pivalic acid","serjeant",,"A","25 (assumed)","D2O" +"serjeant2573","CC(C)(C)C(=O)O","InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)","pK(d9)",5.05,25,"C=0.004-0.01, mixed constant. Propanoic acid, 2,2-dimethyl-2,3-d","C1","Approximate","S120",,,"propanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pivalic acid","serjeant",,"other",, +"serjeant2574","CCC(C)(O)C(=O)O","InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)","pKa1",3.73,25,"I=0.1(KNO3) extrapolated to C=0, concentration constant. +Variation of Kc with C given by K_C=(1.86-2.4c)x10^-4 up to C=0.03 at I=0.1","E3bg","Approximate","P76",,,"butanoic acid, 2-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2575","CCCC(O)C(=O)O","InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)","pKa1",3.59,25,"I=1.0(NaClO4), extrapolated to C=0, concentration constant","E3bg","Approximate","G35",,,"pentanoic acid, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2576","CC(CO)(CO)C(=O)O","InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)","pKa1",4.39,25,"I=0.1(NaClO4)","E3ag","Uncertain","R47",,,"propanoic acid, 2,2-bis(hydroxymethyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2576","CC(CO)(CO)C(=O)O","InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)","pKa1",4.61,25,"I=0.1(NaClO4)","E3ag","Uncertain","R47",,,"propanoic acid, 2,2-bis(hydroxymethyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant2577","O=CC[C@H](O)[C@H](O)CO","InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1","pKa1",12.98,10,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"ribose, 2-deoxy-","['OPSIN_name1', 'pubchem_name1']",2,,"serjeant",,"A",, +"serjeant2577","O=CC[C@H](O)[C@H](O)CO","InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1","pKa1",12.61,25,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"ribose, 2-deoxy-","['OPSIN_name1', 'pubchem_name1']",2,,"serjeant",,"A",, +"serjeant2577","O=CC[C@H](O)[C@H](O)CO","InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1","pKa1",12.67,25,"C=0.01","CAL","Approximate","I34","Thermodynamic quantities are also given",,"ribose, 2-deoxy-","['OPSIN_name1', 'pubchem_name1']",2,,"serjeant",,"A",, +"serjeant2578","O=C[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1","pKa1",12.79,10,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"Arabinose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2578","O=C[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1","pKa1",12.34,25,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"Arabinose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2578","O=C[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1","pKa1",12.54,25,"C=0.01","CAL","Approximate","I34","Thermodynamic quantities are also given",,"Arabinose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2579","O=C[C@H](O)[C@H](O)[C@@H](O)CO","InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1","pKa1",12.11,25,,"CAL","Approximate","T34","Thermodynamic quantities are given",,"Lyxose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2579","O=C[C@H](O)[C@H](O)[C@@H](O)CO","InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1","pKa1",12.48,10,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"Lyxose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2579","O=C[C@H](O)[C@H](O)[C@@H](O)CO","InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1","pKa1",12.11,25,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"Lyxose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2580","O=C[C@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1","pKa1",12.22,25,,"CAL","Approximate","I34","Thermodynamic quantities are also given",,"Ribose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2580","O=C[C@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1","pKa1",12.54,10,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"Ribose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2580","O=C[C@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1","pKa1",12.11,25,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"Ribose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2581","O=C[C@H](O)[C@@H](O)[C@H](O)CO","InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1","pKa1",12.29,25,,"CAL","Approximate","I34","Thermodynamic quantities are also given",,"Xylose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2581","O=C[C@H](O)[C@@H](O)[C@H](O)CO","InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1","pKa1",12.61,10,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"Xylose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2581","O=C[C@H](O)[C@@H](O)[C@H](O)CO","InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1","pKa1",12.15,25,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"Xylose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2582","OCC(CO)(CO)CO","InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2","pKa1",14.1,,,"C3",,"L63",,,"1,3-Propanediol, 2,2-bis(hydroxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pentaerythritol","serjeant",,"A",, +"serjeant2583","CCC(C)(C)S","InChI=1S/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3","pKa1",11.3,25,"1% ethanol","O5","Uncertain","K57",,,"1-Propanethiol, 1,1-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant2584","O=c1ncnc2[nH]ncnc1-2","InChI=1S/C5H3N5O/c11-5-3-4(7-1-8-5)10-9-2-6-3/h1-2H,(H,7,8,10,11)","pKa1",6.59,20,"C<0.001, I=0.01, mixed constant","O5","Approximate","B141",,,"Pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2586","O=C(O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]","InChI=1S/C5H3N3O6/c9-3-2(8(13)14)1(4(10)11)6-5(12)7-3/h(H,10,11)(H2,6,7,9,12)","pKa1","<1.5",25,"C=0.0023","E3bg","Uncertain","T63",,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-5-nitro-2,6-dioxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2586","O=C(O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]","InChI=1S/C5H3N3O6/c9-3-2(8(13)14)1(4(10)11)6-5(12)7-3/h(H,10,11)(H2,6,7,9,12)","pKa2",4.94,25,"C=0.0023","E3bg","Approximate","T63",,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-5-nitro-2,6-dioxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant2588","O=c1[nH]c2cncnc2[nH]1","InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)","pKa1",7.9,,"Conditions not stated","O5","Uncertain","L42",,,"Purin-8(7H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2588","O=c1[nH]c2cncnc2[nH]1","InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)","pKa2",13.5,,"Conditions not stated","O5","Uncertain","L42",,,"Purin-8(7H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2590","COC(=O)C(C#N)C#N","InChI=1S/C5H4N2O2/c1-9-5(8)4(2-6)3-7/h4H,1H3","pKa1",-2.8,25,,"O6","Uncertain","B118","Thermodynamic quantities are also given",,"Methyl 2,2-dicyanoacetate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2591","O=c1[nH]c(=O)c2[nH]cnc2[nH]1","InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)","pKa1",7.53,25,"Conditions not stated","E3bg","Approximate","C52","Thermodynamic quantities are also given",,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Xanthine","serjeant",,"A",, +"serjeant2591","O=c1[nH]c(=O)c2[nH]cnc2[nH]1","InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)","pKa2",12.36,10,"Conditions not stated","CAL","Approximate","C52","Thermodynamic quantities are also given",,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Xanthine","serjeant",,"A",, +"serjeant2591","O=c1[nH]c(=O)c2[nH]cnc2[nH]1","InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)","pKa2",11.84,25,"Conditions not stated","CAL","Approximate","C52","Thermodynamic quantities are also given",,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Xanthine","serjeant",,"A",, +"serjeant2591","O=c1[nH]c(=O)c2[nH]cnc2[nH]1","InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)","pKa2",11.51,40,"Conditions not stated","CAL","Approximate","C52","Thermodynamic quantities are also given",,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Xanthine","serjeant",,"A",, +"serjeant2591","O=c1[nH]c(=O)c2[nH]cnc2[nH]1","InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)","pKa1",7.44,20,"C=0.001","E3bg","Approximate","A32",,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Xanthine","serjeant",,"A",, +"serjeant2591","O=c1[nH]c(=O)c2[nH]cnc2[nH]1","InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)","pKa1",7.7,20,"C=0.001","E3bg/O5","Uncertain","P55",,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Xanthine","serjeant",,"A",, +"serjeant2591","O=c1[nH]c(=O)c2[nH]cnc2[nH]1","InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)","pKa2",11.94,20,"C=0.001","E3bg/O5","Uncertain","P55",,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Xanthine","serjeant",,"A",, +"serjeant2591","O=c1[nH]c(=O)c2[nH]cnc2[nH]1","InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)","pKa1",7.5,,"Conditions not stated","O5","Uncertain","L39",,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Xanthine","serjeant",,"A",, +"serjeant2591","O=c1[nH]c(=O)c2[nH]cnc2[nH]1","InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)","pKa2",11,,"Conditions not stated","O5","Uncertain","L39",,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Xanthine","serjeant",,"A",, +"serjeant2592","O=c1nc2[nH]c(=O)[nH]cc-2[nH]1","InChI=1S/C5H4N4O2/c10-4-6-1-2-3(8-4)9-5(11)7-2/h1H,(H3,6,7,8,9,10,11)","pKa1",7.45,20,,"O5","Uncertain","A23",,,"Purine-2,8(1H,7H)-dione","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2594","O=C(O)c1cccs1","InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)","pKa1",3.49,25,"C=0.01","E3bg","Approximate","O28",,,"2-Thiophenecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2594","O=C(O)c1cccs1","InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)","pKa1",3.53,30,"C=0.01","E3bg","Approximate","L73","Thermodynamic quantities are derived from the results",,"2-Thiophenecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2594","O=C(O)c1cccs1","InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)","pKa1",3.55,35,"C=0.01","E3bg","Approximate","L73","Thermodynamic quantities are derived from the results",,"2-Thiophenecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2594","O=C(O)c1cccs1","InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)","pKa1",3.56,40,"C=0.01","E3bg","Approximate","L73","Thermodynamic quantities are derived from the results",,"2-Thiophenecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2594","O=C(O)c1cccs1","InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)","pKa1",3.54,25,"C=0.01","E3ag","Uncertain","R45",,,"2-Thiophenecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2594","O=C(O)c1cccs1","InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)","pKa1",3.53,25,"C=0.005, mixed constant. Value in mixed solvent also given","E3bg","Approximate","B188",,,"2-Thiophenecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2594","O=C(O)c1cccs1","InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)","pKa1",3.49,25,"C=0.005, mixed constant. Value in mixed solvent also given",,"Uncertain","I3",,,"2-Thiophenecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2595","O=C(O)c1ccc[se]1","InChI=1S/C5H4O2Se/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)","pKa1",3.6,25,,,,"S99",,,"Selenofuran-2-carboxylic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2596","O=C(O)c1cc[nH]c(=O)n1","InChI=1S/C5H4N2O3/c8-4(9)3-1-2-6-5(10)7-3/h1-2H,(H,8,9)(H,6,7,10)","pKa1",2.8,"not_stated","C=0.01","E3bg","Uncertain","C58",,,"4-Pyrimidinecarboxylic acid 1,2-dihydro-2-oxo-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant2596","O=C(O)c1cc[nH]c(=O)n1","InChI=1S/C5H4N2O3/c8-4(9)3-1-2-6-5(10)7-3/h1-2H,(H,8,9)(H,6,7,10)","pKa2",8.4,"not_stated","C=0.01","E3bg","Uncertain","C58",,,"4-Pyrimidinecarboxylic acid 1,2-dihydro-2-oxo-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant2599","O=C(O)c1cc(=O)[nH]c(=O)[nH]1","InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)","pKaH1",2.07,25,"C=0.002, I=0.1(KCl), mixed constant","E3bg","Uncertain","T63",,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Orotic acid","serjeant",,"AH",, +"serjeant2599","O=C(O)c1cc(=O)[nH]c(=O)[nH]1","InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)","pKa1",9.45,25,"C=0.002, I=0.1(KCl), mixed constant","E3bg","Approximate","T63",,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Orotic acid","serjeant",,"A","25 (assumed)", +"serjeant2599","O=C(O)c1cc(=O)[nH]c(=O)[nH]1","InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)","pKaH1",1.8,25,"C=0.002, I=0.1(KCl), mixed constant","E3bg","Uncertain","W45","Thermodynamic quantities are also given",,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Orotic acid","serjeant",,"AH",, +"serjeant2599","O=C(O)c1cc(=O)[nH]c(=O)[nH]1","InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)","pKa1",9.55,25,"C=0.002, I=0.1(KCl), mixed constant","E3bg","Uncertain","W45","Thermodynamic quantities are also given",,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Orotic acid","serjeant",,"A",, +"serjeant2599","O=C(O)c1cc(=O)[nH]c(=O)[nH]1","InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)","pKaH1",2.4,"not_stated","C=0.01","E3bg","Uncertain","C58",,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Orotic acid","serjeant",,"AH",, +"serjeant2599","O=C(O)c1cc(=O)[nH]c(=O)[nH]1","InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)","pKa1",9.45,"not_stated","C=0.01","E3bg","Uncertain","C58",,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Orotic acid","serjeant",,"A",, +"serjeant2600","O=C(O)c1c[nH]c(=O)[nH]c1=O","InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)","pKa1",4.16,25,"C=0.002, I=0.1(KCl), mixed constants","E3bg","Approximate","T63",,,"5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-2,4-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2600","O=C(O)c1c[nH]c(=O)[nH]c1=O","InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)","pKa2",8.89,25,"C=0.002, I=0.1(KCl), mixed constants","E3bg","Approximate","T63",,,"5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-2,4-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2601","O=C(O)c1cc([N+](=O)[O-])c[nH]1","InChI=1S/C5H4N2O4/c8-5(9)4-1-3(2-6-4)7(10)11/h1-2,6H,(H,8,9)","pKa1",3.37,25,"C=0.01","E3bg","Approximate","F43",,,"2-Pyrrolecarboxylic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2602","O=C(O)c1ccc([N+](=O)[O-])[nH]1","InChI=1S/C5H4N2O4/c8-5(9)3-1-2-4(6-3)7(10)11/h1-2,6H,(H,8,9)","pKa1",3.22,25,"C=0.01","E3bg","Approximate","F43",,,"2-Pyrrolecarboxylic acid, 5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2603","S=c1[nH]cnc2nc[nH]c12","InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)","pKa1",7.77,20,"C=0.0015 +Conditions not stated","E3bg","Approximate","A23",,,"Purine-6(1H)-thione","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2603","S=c1[nH]cnc2nc[nH]c12","InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)","pKa2",10.84,20,"C=0.0015 +Conditions not stated","E3bg","Approximate","A23",,,"Purine-6(1H)-thione","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2603","S=c1[nH]cnc2nc[nH]c12","InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)","pKa1",7.5,,"C=0.0015 +Conditions not stated","O5","Uncertain","B66",,,"Purine-6(1H)-thione","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2604","S=c1nc2nc[nH]cc-2[nH]1","InChI=1S/C5H4N4S/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)","pKaH1",6.64,20,"C=0.0025","E3bg","Approximate","A23",,,"Purine-8(1H)-thione","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"AH",, +"serjeant2604","S=c1nc2nc[nH]cc-2[nH]1","InChI=1S/C5H4N4S/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)","pKa1",11.16,20,"C=0.0025","E3bg","Uncertain","A23",,,"Purine-8(1H)-thione","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","20 (assumed)", +"serjeant2605","S=c1ncnc2[nH][nH]cc1-2","InChI=1S/C5H4N4S/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)","pKaH1",-0.66,20,"C<0.001, I=0.01, mixed constant","O6","Uncertain","B134",,,"1H-Pyrazolo[3,4-d]pyrimidine-4(2H)-thione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2605","S=c1ncnc2[nH][nH]cc1-2","InChI=1S/C5H4N4S/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)","pKa1",8.34,20,"C<0.001, I=0.01, mixed constant","O5","Uncertain","B134",,,"1H-Pyrazolo[3,4-d]pyrimidine-4(2H)-thione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2605","S=c1ncnc2[nH][nH]cc1-2","InChI=1S/C5H4N4S/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)","pKa2",11.65,20,"C<0.001, I=0.01, mixed constant","O5","Approximate","B134",,,"1H-Pyrazolo[3,4-d]pyrimidine-4(2H)-thione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2606","[Se]=c1[nH]cnc2nc[nH]c12","InChI=1S/C5H4N4Se/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)","pKa1",7.33,,"C=0.005","E3bg","Uncertain","M67",,,"Purine-6(1H)-selone","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2607","Oc1cccnc1","InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H","pKa1",5.37,25,"I=0.11(KCl), mixed constant","E3bg","Approximate","E20",,,"3-Pyridinol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2608","Cc1nn2cn[nH]c2nc1=O","InChI=1S/C5H5N5O/c1-3-4(11)7-5-8-6-2-10(5)9-3/h2H,1H3,(H,7,8,11)","pKa1",5.4,25,"C=0.01","E3bg","Uncertain","K9",,,"1,2,4-Triazolo[4,3-b]-1,2,4-triazin-7(1H)-one, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2609b","ON=Cc1ccco1","InChI=1S/C5H5NO2/c7-6-4-5-2-1-3-8-5/h1-4,7H","pKa1",11.16,25,"C=0.00005, I=0.1","O5","Approximate","T6",,,"2-Furancarbaldehyde oxime","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2610","O=c1ccccn1O","InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKaH1",-0.9,25,"In aq. H2SO4, Ho scale","O2","Uncertain","S127",,,"pyridin-2(1H)-one, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",,"H2SO4" +"serjeant2610","O=c1ccccn1O","InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",5.98,25,"I=0.005, concentration constant","E3bg","Approximate","S127",,,"pyridin-2(1H)-one, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2610","O=c1ccccn1O","InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",5.9,,"Condition not_stated",,"Uncertain","S63",,,"pyridin-2(1H)-one, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2611","O=c1[nH]cccc1O","InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8)","pKa2",8.62,25,"I=0.1(NaClO4)","E3bg","Approximate","G27",,,"pyridin-2(1H)-one, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2612","O=c1ccc(O)c[nH]1","InChI=1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8)","pKa1",8.51,20,"C=0.005","E3bg","Approximate","A18",,,"pyridin-2(1H)-one, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2613","O=C(O)c1ccc[nH]1","InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)","pKa1",4.39,20,"C=0.01, mixed constant","E3bg","Approximate","K26",,,"2-Pyrrolecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2613","O=C(O)c1ccc[nH]1","InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)","pKa1",4.43,20,"C=0.01, mixed constant","E3bg","Approximate","K26",,,"2-Pyrrolecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20 (assumed)", +"serjeant2613","O=C(O)c1ccc[nH]1","InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)","pKa1",4.5,25,"C=0.01","E3bg","Approximate","F43",,,"2-Pyrrolecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2613","O=C(O)c1ccc[nH]1","InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)","pKa1",4.45,25,"C=0.01","E3bg","Approximate","L73",,,"2-Pyrrolecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2613","O=C(O)c1ccc[nH]1","InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)","pKa1",4.4,,"C=0.01","E",,"S55",,,"2-Pyrrolecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2614","O=C(O)c1cc[nH]c1","InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)","pKa1",5,20,"C=0.01, mixed constant","E3bg","Approximate","K26",,,"3-Pyrrolecarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2614","O=C(O)c1cc[nH]c1","InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)","pKa1",5.07,,"Conditions not stated",,"Uncertain","R16",,,"3-Pyrrolecarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2614","O=C(O)c1cc[nH]c1","InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)","pKa1",4.95,,"Conditions not stated","E",,"S55",,,"3-Pyrrolecarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2615","Nc1[nH]c(=O)cnc1C=O","InChI=1S/C5H5N3O2/c6-5-3(2-9)7-1-4(10)8-5/h1-2H,(H3,6,8,10)","pKa1",6.61,20,"C=0.005","E3bg","Approximate","B136",,,"2-Pyrazinecarbaldehyde, 3-amino-4,5-dihydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2616","O=C(NO)c1cnccn1","InChI=1S/C5H5N3O2/c9-5(8-10)4-3-6-1-2-7-4/h1-3,10H,(H,8,9)","pKa1",8.1,"not_stated","C=0.04, I=0.1(KCl)","E3bg","Uncertain","H2",,,"2-Pyrazinecarbohydroxamic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2617","O=C(NO)c1ncccn1","InChI=1S/C5H5N3O2/c9-5(8-10)4-6-2-1-3-7-4/h1-3,10H,(H,8,9)","pKa1",7.88,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","G38",,,"2-Pyrimidinecarbohydroxamic acid","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2618","CC(=O)CC(=O)C(F)(F)F","InChI=1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3","pKa1",6.3,25,,"E3bg","Uncertain","R19",,,"2,4-Pentanedione, 1,1,1-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","room temp.", +"serjeant2619","O=c1cc(O)cc(O)[nH]1","InChI=1S/C5H5NO3/c7-3-1-4(8)6-5(9)2-3/h1-2H,(H3,6,7,8,9)","pKa1",4.6,20,"C=0.02","E3bg","Uncertain","A36",,,"pyridin-2(1H)-one, 4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2619","O=c1cc(O)cc(O)[nH]1","InChI=1S/C5H5NO3/c7-3-1-4(8)6-5(9)2-3/h1-2H,(H3,6,7,8,9)","pKa2",9,20,"C=0.02","E3bg","Uncertain","A36",,,"pyridin-2(1H)-one, 4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2620","Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O","InChI=1S/C5H5N3O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h6H2,(H,10,11)(H2,7,8,9,12)","pKaH1",2.63,25,"I=mixed constant","E3bg","Approximate","T64",,,"4-Pyrimidinecarboxylic acid, 5-amino-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Orotic acid 5-amino","serjeant",,"AH",, +"serjeant2620","Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O","InChI=1S/C5H5N3O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h6H2,(H,10,11)(H2,7,8,9,12)","pKa1",8.72,25,"I=mixed constant","E3bg","Approximate","T64",,,"4-Pyrimidinecarboxylic acid, 5-amino-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Orotic acid 5-amino","serjeant",,"A",, +"serjeant2621","Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O","InChI=1S/C5H5N3O4/c1-7-2-3(8(11)12)4(9)6-5(7)10/h2H,1H3,(H,6,9,10)","pKa1",7.35,25,"Titrant N(Me)4OH","E3bg","Approximate","J16",,,"pyrimidine-2,4(1H,3H)-dione, 1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2621","Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O","InChI=1S/C5H5N3O4/c1-7-2-3(8(11)12)4(9)6-5(7)10/h2H,1H3,(H,6,9,10)","pKa1",7.2,20,"Titrant N(Me)4OH","E3bg","Approximate","B133",,,"pyrimidine-2,4(1H,3H)-dione, 1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2622","Cn1c(=O)[nH]cc([N+](=O)[O-])c1=O","InChI=1S/C5H5N3O4/c1-7-4(9)3(8(11)12)2-6-5(7)10/h2H,1H3,(H,6,10)","pKa1",5.7,25,"Titrant N(Me)4OH","E3bg","Approximate","J16",,,"pyrimidine-2,4(1H,3H)-dione, 3-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2623","Cn1nnc2[nH]c(=O)nc(N)c21","InChI=1S/C5H6N6O/c1-11-2-3(6)7-5(12)8-4(2)9-10-11/h1H3,(H3,6,7,8,12)","pKaH1",2.94,20,"C=0.000025","O5","Approximate","A40",,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 7-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2623","Cn1nnc2[nH]c(=O)nc(N)c21","InChI=1S/C5H6N6O/c1-11-2-3(6)7-5(12)8-4(2)9-10-11/h1H3,(H3,6,7,8,12)","pKa1",9.04,20,"C=0.00012","O5","Approximate","A40",,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 7-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2624","Cn1nnc2[nH]c(N)nc(=O)c21","InChI=1S/C5H6N6O/c1-11-2-3(9-10-11)7-5(6)8-4(2)12/h1H3,(H3,6,7,8,12)","pKaH1",1.58,20,"C=0.000033","O5","Approximate","A40",,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(4H)-one, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2624","Cn1nnc2[nH]c(N)nc(=O)c21","InChI=1S/C5H6N6O/c1-11-2-3(9-10-11)7-5(6)8-4(2)12/h1H3,(H3,6,7,8,12)","pKa1",8.25,20,"C=0.000047","O5","Approximate","A40",,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(4H)-one, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2625","Cn1nc2[nH]c(=O)nc(N)c2n1","InChI=1S/C5H6N6O/c1-11-9-2-3(6)7-5(12)8-4(2)10-11/h1H3,(H3,6,7,8,10,12)","pKaH1",3.94,20,"C=0.000025","O5","Approximate","A40",,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 7-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2625","Cn1nc2[nH]c(=O)nc(N)c2n1","InChI=1S/C5H6N6O/c1-11-9-2-3(6)7-5(12)8-4(2)10-11/h1H3,(H3,6,7,8,10,12)","pKa1",9.98,20,"C=0.00012","O5","Approximate","A40",,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 7-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant2626","Cn1nc2nc(N)[nH]c(=O)c2n1","InChI=1S/C5H6N6O/c1-11-9-2-3(10-11)7-5(6)8-4(2)12/h1H3,(H3,6,7,8,10,12)","pKaH1",1.86,20,"C=0.000024","O5","Approximate","A40",,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-one, 5-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2626","Cn1nc2nc(N)[nH]c(=O)c2n1","InChI=1S/C5H6N6O/c1-11-9-2-3(10-11)7-5(6)8-4(2)12/h1H3,(H3,6,7,8,10,12)","pKa1",8.64,20,"C=0.00003","O5","Approximate","A40",,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-one, 5-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant2627","O=C(O)Cc1c[nH]cn1","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","pKa2",7.22,25,"I=0.16 (KCl)","E3bg","Approximate","K41",,,"acetic acid, 2-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2628","O=C(O)Cn1cccn1","InChI=1S/C5H6N2O2/c8-5(9)4-7-3-1-2-6-7/h1-3H,4H2,(H,8,9)","pKa1",3.31,,"C=0.01 +room temp","E3bg","Uncertain","H1",,,"acetic acid, 2-(1-pyrazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2629","Cn1nccc1C(=O)O","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","pKa1",3.27,,"room temp. C=0.01, 5% methanol","E3bg","Uncertain","H1",,,"5-Pyrazolecarboxylic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"5% methanol" +"serjeant2630","Cc1cc(C(=O)O)[nH]n1","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","pKa1",3.79,,"room temp. C=0.01","E3bg","Uncertain","H1",,,"5-Pyrazolecarboxylic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2631","Cn1ccc(=O)[nH]c1=O","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","pKa1",9.72,25,"C=0.001","E3bg","Approximate","G62",,,"pyrimidine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2631","Cn1ccc(=O)[nH]c1=O","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","pKa1",9.77,25,"C=0.001","O5","Approximate","N8",,,"pyrimidine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2631","Cn1ccc(=O)[nH]c1=O","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","pKa1",9.43,25,"Titrant (CH3)4NOH","E3bg","Approximate","J16",,,"pyrimidine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2632","Cn1c(=O)cc[nH]c1=O","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","pKa1",9.35,25,"C=0.001","E3bg","Approximate","G62",,,"pyrimidine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2632","Cn1c(=O)cc[nH]c1=O","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","pKa1",10,25,"C=0.001","O5","Approximate","N8",,,"pyrimidine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2632","Cn1c(=O)cc[nH]c1=O","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","pKa1",9.85,25,"Titrant","E3bg","Approximate","J16",,,"pyrimidine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2633","Cc1c[nH]c(=O)[nH]c1=O","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","pKa1",9.82,,"Conditions not stated","O5","Uncertain","G33",,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Thymine","serjeant",,"A",, +"serjeant2633","Cc1c[nH]c(=O)[nH]c1=O","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","pKa1",9.9,25,"Titrant (CH3)4NOH","E3bg","Approximate","J16",,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Thymine","serjeant",,"A",, +"serjeant2633","Cc1c[nH]c(=O)[nH]c1=O","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","pKa1",8.89,20,"I=0.005","E3bg","Approximate","L34","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Thymine","serjeant",,"A",, +"serjeant2633","Cc1c[nH]c(=O)[nH]c1=O","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","pKa1",9.1,30,"I=0.005","E3bg","Approximate","L34","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Thymine","serjeant",,"A",, +"serjeant2633","Cc1c[nH]c(=O)[nH]c1=O","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","pKa1",9.55,40,"I=0.005","E3bg","Approximate","L34","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Thymine","serjeant",,"A",, +"serjeant2633","Cc1c[nH]c(=O)[nH]c1=O","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","pKa1",9.34,50,"I=0.005","E3bg","Approximate","L34","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Thymine","serjeant",,"A",, +"serjeant2634","Cc1cc(=O)[nH]c(=O)[nH]1","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","pKa1",9.68,25,"Titrant (CH3) NOH","E3bg","Approximate","J16",,,"pyrimidine-2,4(1H,3H)-dione, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2635","O=C1C(=NO)CCC1=NO","InChI=1S/C5H6N2O3/c8-5-3(6-9)1-2-4(5)7-10/h9-10H,1-2H2","pKa1",7.95,30,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","E18",,,"cyclopentanone, 2,5-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2636","O=c1[nH]cc(CO)c(=O)[nH]1","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","pKa1",9.4,,"Conditions not stated","O5","Uncertain","F21",,,"pyrimidine-2,4(1H,3H)-dione, 5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2637","Cn1c(O)cc(=O)[nH]c1=O","InChI=1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2,9H,1H3,(H,6,8,10)","pKa1",4.2,,"Conditions not stated","O5","Uncertain","F32",,,"pyrimidine-2,4(1H,3H)-dione, 6-hydroxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2637","Cn1c(O)cc(=O)[nH]c1=O","InChI=1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2,9H,1H3,(H,6,8,10)","pKa2",12.8,,"Conditions not stated","O5","Uncertain","F32",,,"pyrimidine-2,4(1H,3H)-dione, 6-hydroxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2638","Cc1c(O)[nH]c(=O)[nH]c1=O","InChI=1S/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h1H3,(H3,6,7,8,9,10)","pKa1",4.4,25,,"E3bg","Approximate","M80","Thermodynamic quantities are also given",,"pyrimidine-2,4(1H,3H)-dione, 6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2639","NC(=O)Nc1[nH]cnc1C(=O)O","InChI=1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)","pKaH1",2,,"Conditions not stated","O5","Uncertain","R1",,,"4-Imidazolecarboxylic acid, 5-ureido-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2639","NC(=O)Nc1[nH]cnc1C(=O)O","InChI=1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)","pKa1",4.9,,"Conditions not stated","O5","Uncertain","R1",,,"4-Imidazolecarboxylic acid, 5-ureido-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2639","NC(=O)Nc1[nH]cnc1C(=O)O","InChI=1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)","pKa2",12.2,,"Conditions not stated","O5","Uncertain","R1",,,"4-Imidazolecarboxylic acid, 5-ureido-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2640","NC(C(=O)O)c1cc(=O)[nH]o1","InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)","pKaH1",2,,"Conditions not stated","O2","Uncertain","T2",,,"acetic acid, 2-amino-2-(2,3-dihydro-3-oxo-5-isoxazolyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Ibotenic acid","serjeant",,"AH",, +"serjeant2640","NC(C(=O)O)c1cc(=O)[nH]o1","InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)","pKa1",5.1,,"Conditions not stated","O2","Uncertain","T2",,,"acetic acid, 2-amino-2-(2,3-dihydro-3-oxo-5-isoxazolyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Ibotenic acid","serjeant",,"A",, +"serjeant2640","NC(C(=O)O)c1cc(=O)[nH]o1","InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)","pKa2",8.2,,"Conditions not stated","O2","Uncertain","T2",,,"acetic acid, 2-amino-2-(2,3-dihydro-3-oxo-5-isoxazolyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Ibotenic acid","serjeant",,"A",, +"serjeant2641","Cn1ccc(=S)[nH]c1=S","InChI=1S/C5H6N2S2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","pKa1",7.47,20,"C=0.0005","O5","Approximate","B130",,,"pyrimidine-2,4(1H,3H)-dithione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiouracil, 1-methyl","serjeant",,"A",, +"serjeant2642","CNc1cc[nH]c(=O)n1","InChI=1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)","pKaH1",4.4,22,,"O5","Uncertain","S141",,,"pyrimidin-2(1H)-one, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Cytosine, N-methyl","serjeant",,"AH",, +"serjeant2642","CNc1cc[nH]c(=O)n1","InChI=1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)","pKa1",12.7,22,,"O5","Uncertain","S141",,,"pyrimidin-2(1H)-one, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Cytosine, N-methyl","serjeant",,"A",, +"serjeant2643","Cc1o[nH]c(=O)c1C","InChI=1S/C5H7NO2/c1-3-4(2)8-6-5(3)7/h1-2H3,(H,6,7)","pKa1",6.1,20,,"E3bg","Uncertain","B110",,,"isoxazol-3(2H)-one, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2644","CC(C)(C#N)C(=O)O","InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)","pKa1",2.422,25,,"C2","Reliable","I26","Thermodynamic quantities are derived from the results",,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2644","CC(C)(C#N)C(=O)O","InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)","pKa1",2.342,5,,"C2","Reliable","I26","Thermodynamic quantities are derived from the results",,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2644","CC(C)(C#N)C(=O)O","InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)","pKa1",2.36,10,,"C2","Reliable","I26","Thermodynamic quantities are derived from the results",,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2644","CC(C)(C#N)C(=O)O","InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)","pKa1",2.379,15,,"C2","Reliable","I26","Thermodynamic quantities are derived from the results",,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2644","CC(C)(C#N)C(=O)O","InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)","pKa1",2.4,20,,"C2","Reliable","I26","Thermodynamic quantities are derived from the results",,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2644","CC(C)(C#N)C(=O)O","InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)","pKa1",2.446,30,,"C2","Reliable","I26","Thermodynamic quantities are derived from the results",,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2644","CC(C)(C#N)C(=O)O","InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)","pKa1",2.471,35,,"C2","Reliable","I26","Thermodynamic quantities are derived from the results",,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2644","CC(C)(C#N)C(=O)O","InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)","pKa1",2.498,40,,"C2","Reliable","I26","Thermodynamic quantities are derived from the results",,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2644","CC(C)(C#N)C(=O)O","InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)","pKa1",2.525,45,,"C2","Reliable","I26","Thermodynamic quantities are derived from the results",,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2645","CN1CC(=O)CC1=O","InChI=1S/C5H7NO2/c1-6-3-4(7)2-5(6)8/h2-3H2,1H3","pKa1",7.05,,"Conditions not stated","O5","Uncertain","M109",,,"pyrrolidine-2,4-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2646","CC1NC(=O)CC1=O","InChI=1S/C5H7NO2/c1-3-4(7)2-5(8)6-3/h3H,2H2,1H3,(H,6,8)","pKa1",6.42,,"Conditions not stated","O5","Uncertain","M109",,,"pyrrolidine-2,4-dione, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2647","Nc1nc(=O)[nH]cc1CO","InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)","pKaH1",4.32,,"Conditions not stated","O5","Uncertain","F21",,,"pyrimidin-2(1H)-one, 4-amino-5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Cytosine, 5-hydroxymethyl","serjeant",,"AH",, +"serjeant2647","Nc1nc(=O)[nH]cc1CO","InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)","pKa1",13,,"Conditions not stated","O5","Uncertain","F21",,,"pyrimidin-2(1H)-one, 4-amino-5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Cytosine, 5-hydroxymethyl","serjeant",,"A",, +"serjeant2648","Cn1ccc(NO)nc1=O","InChI=1S/C5H7N3O2/c1-8-3-2-4(7-10)6-5(8)9/h2-3,10H,1H3,(H,6,7,9)","pKaH1",2.9,,"Conditions not stated","O5","Uncertain","J7",,,"pyrimidin-2(1H)-one, 4-hydroxyamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2648","Cn1ccc(NO)nc1=O","InChI=1S/C5H7N3O2/c1-8-3-2-4(7-10)6-5(8)9/h2-3,10H,1H3,(H,6,7,9)","pKa1",10.4,,"Conditions not stated","O5","Uncertain","J7",,,"pyrimidin-2(1H)-one, 4-hydroxyamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2649","Cc1c[nH]c(=O)nc1NO","InChI=1S/C5H7N3O2/c1-3-2-6-5(9)7-4(3)8-10/h2,10H,1H3,(H2,6,7,8,9)","pKa1",2.8,,"Conditions not stated","O5","Uncertain","J7",,,"pyrimidin-2(1H)-one, 4-hydroxyamino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2650","Cc1nn(C)c(=O)[nH]c1=O","InChI=1S/C5H7N3O2/c1-3-4(9)6-5(10)8(2)7-3/h1-2H3,(H,6,9,10)","pKa1",7.49,25,"Titrant (CH3)4NOH","E3bg","Approximate","J16",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2651","Cc1n[nH]c(=O)n(C)c1=O","InChI=1S/C5H7N3O2/c1-3-4(9)8(2)5(10)7-6-3/h1-2H3,(H,7,10)","pKa1",10.1,25,"Titrant (CH3)4NOH","E3bg","Uncertain","J16",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2652","CCn1ncc(=O)[nH]c1=O","InChI=1S/C5H7N3O2/c1-2-8-5(10)7-4(9)3-6-8/h3H,2H2,1H3,(H,7,9,10)","pKa1",7.07,25,"Titrant (CH3)4NOH","E3bg","Approximate","J16",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2653","CCn1c(=O)cn[nH]c1=O","InChI=1S/C5H7N3O2/c1-2-8-4(9)3-6-7-5(8)10/h3H,2H2,1H3,(H,7,10)","pKa1",9.59,25,"Titrant (CH3)4NOH","E3bg","Approximate","J16",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2654","CCc1n[nH]c(=O)[nH]c1=O","InChI=1S/C5H7N3O2/c1-2-3-4(9)6-5(10)8-7-3/h2H2,1H3,(H2,6,8,9,10)","pKa1",7.47,"not_stated","C=0.005","E3bg","Uncertain","C28",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-ethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2655","NC(=O)NNc1cc[nH]c(=O)n1","InChI=1S/C5H7N5O2/c6-4(11)10-9-3-1-2-7-5(12)8-3/h1-2H,(H3,6,10,11)(H2,7,8,9,12)","pKa1",3.2,,"Conditions not stated","O5","Uncertain","J8",,,"pyrimidin-2(1H)-one, 4-semicarbazido-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2656","CC1(C)OC(=O)NC1=O","InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)","pKa1",6.2,,"Conditions not stated","O5","Uncertain","B189",,,"oxazolidine-2,4-dione, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2657","CC(=O)C(=NO)C(C)=O","InChI=1S/C5H7NO3/c1-3(7)5(6-9)4(2)8/h9H,1-2H3","pKa1",7.5,30,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","E18",,,"2,4-Pentanedione, 3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2657","CC(=O)C(=NO)C(C)=O","InChI=1S/C5H7NO3/c1-3(7)5(6-9)4(2)8/h9H,1-2H3","pKa1",7.38,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","G39",,,"2,4-Pentanedione, 3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2658","O=C1CCCC(=O)N1O","InChI=1S/C5H7NO3/c7-4-2-1-3-5(8)6(4)9/h9H,1-3H2","pKa1",7.6,,"Conditions not stated","E3bg","Uncertain","A50",,,"2,6-Piperidinedione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2659","Cc1c(O)nc(O)n1C(N)=O","InChI=1S/C5H7N3O3/c1-2-3(9)7-5(11)8(2)4(6)10/h9H,1H3,(H2,6,10)(H,7,11)","pKa1",7,"not_stated","I=0.1","O5","Uncertain","S110",,,"1-Imidazolecarboxamide, 2,4-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2660","O=c1nc(NO)c(CO)c[nH]1","InChI=1S/C5H7N3O3/c9-2-3-1-6-5(10)7-4(3)8-11/h1,9,11H,2H2,(H2,6,7,8,10)","pKa1",2.2,,"Conditions not stated","O5","Uncertain","J7",,,"pyrimidin-2(1H)-one, 4-hydroxyamino-5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2661","CC(C#N)CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H7N3O4/c1-4(3-6)2-5(7(9)10)8(11)12/h4-5H,2H2,1H3","pKa1",3.27,20,,"O5","Approximate","T58a",,,"butanenitrile, 2-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2662","NC(=O)n1c(O)nc(O)c1CO","InChI=1S/C5H7N3O4/c6-4(11)8-2(1-9)3(10)7-5(8)12/h9-10H,1H2,(H2,6,11)(H,7,12)","pKa1",6.9,"not_stated","I=0.1","O5","Uncertain","S110",,,"1-Imidazolecarboxamide, 2,4-dihydroxy-5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2663","N#CCCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H7N3O4/c6-4-2-1-3-5(7(9)10)8(11)12/h5H,1-3H2","pKa1",4.34,20,,"O5","Approximate","T58a",,,"pentanenitrile, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2664","Cc1nn(C)c(N)nc1=O","InChI=1S/C5H8N4O/c1-3-4(10)7-5(6)9(2)8-3/h1-2H3,(H2,6,7,10)","pKa1",1.9,25,,"O5","Approximate","P70",,,"1,2,4-Triazin-5(2H)-one, 3-amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2665","CNc1nc(=O)c(C)n[nH]1","InChI=1S/C5H8N4O/c1-3-4(10)7-5(6-2)9-8-3/h1-2H3,(H2,6,7,9,10)","pKa1",2.07,25,,"O5","Approximate","P70",,,"1,2,4-Triazin-5(2H)-one, 6-methyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2666","Cc1nnc(N)n(C)c1=O","InChI=1S/C5H8N4O/c1-3-4(10)9(2)5(6)8-7-3/h1-2H3,(H2,6,8)","pKa1",4.52,25,,"O5","Approximate","P70",,,"1,2,4-Triazin-5(4H)-one, 3-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2667","O/N=C1/CCC/C1=N/O","InChI=1S/C5H8N2O2/c8-6-4-2-1-3-5(4)7-9/h8-9H,1-3H2/b6-4-,7-5-","pKa1",10.1,20,"I=0.2(NaNO3)","E",,"M46",,,"1,2-Cyclopentanedione dioxime","['OPSIN_name1', 'pubchem_name1']",2,,"serjeant",,"A",, +"serjeant2668","CC1(CCC(=O)O)N=N1","InChI=1S/C5H8N2O2/c1-5(6-7-5)3-2-4(8)9/h2-3H2,1H3,(H,8,9)","pKa1",4.4,25,,"E3bg","Uncertain","C57",,,"propanoic acid, 3-(3-methyl-3H-diazirin-3-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Pentanoic acid, 4,4-(NN')azo","serjeant",,"A",, +"serjeant2669","CN1CCC(=O)NC1=O","InChI=1S/C5H8N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H2,1H3,(H,6,8,9)","pKa1",11.9,,"Conditions not stated","O5","Uncertain","J6",,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2670","CC1CNC(=O)NC1=O","InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)","pKa1",11.87,,,"O",,"P83",,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2671","CC1CC(=O)NC(=O)N1","InChI=1S/C5H8N2O2/c1-3-2-4(8)7-5(9)6-3/h3H,2H2,1H3,(H2,6,7,8,9)","pKa1",11.7,,"Conditions not stated","O5","Uncertain","J6",,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2671","CC1CC(=O)NC(=O)N1","InChI=1S/C5H8N2O2/c1-3-2-4(8)7-5(9)6-3/h3H,2H2,1H3,(H2,6,7,8,9)","pKa1",11.6,,"Conditions not stated","O",,"P83",,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2672","CONC1NC(=O)Nc2nn[nH]c21","InChI=1S/C5H8N6O2/c1-13-10-4-2-3(9-11-8-2)6-5(12)7-4/h4,10H,1H3,(H3,6,7,8,9,11,12)","pKaH1",1.45,20,,"O5","Approximate","A35",,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-7-methoxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2672","CONC1NC(=O)Nc2nn[nH]c21","InChI=1S/C5H8N6O2/c1-13-10-4-2-3(9-11-8-2)6-5(12)7-4/h4,10H,1H3,(H3,6,7,8,9,11,12)","pKa1",6.48,20,,"O5","Approximate","A35",,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-7-methoxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2673","C=CCSCC(=O)O","InChI=1S/C5H8O2S/c1-2-3-8-4-5(6)7/h2H,1,3-4H2,(H,6,7)","pKa1",3.683,25,"C=0.001, I=0.10(KNO2),concentration constant","E3bg","Approximate","P40",,,"acetic acid, allylthio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2674","CCSC(=S)SCC(=O)O","InChI=1S/C5H8O2S3/c1-2-9-5(8)10-3-4(6)7/h2-3H2,1H3,(H,6,7)","pKa1",2.91,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","J9",,,"3,5-Dithiaheptanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2674","CCSC(=S)SCC(=O)O","InChI=1S/C5H8O2S3/c1-2-9-5(8)10-3-4(6)7/h2-3H2,1H3,(H,6,7)","pKa1",2.97,25,"I=0.1(NaClO4), concentration constant","O2","Approximate","J9",,,"3,5-Dithiaheptanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant2675","CCOC(=S)SCC(=O)O","InChI=1S/C5H8O3S2/c1-2-8-5(9)10-3-4(6)7/h2-3H2,1H3,(H,6,7)","pKa1",3.09,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","J9",,,"5-Oxa-3-thiaheptanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2675","CCOC(=S)SCC(=O)O","InChI=1S/C5H8O3S2/c1-2-8-5(9)10-3-4(6)7/h2-3H2,1H3,(H,6,7)","pKa1",3.07,25,"I=0.1(NaClO4), concentration constant","O2","Approximate","J9",,,"5-Oxa-3-thiaheptanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant2676","CC=CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H8N2O4/c1-2-3-4-5(6(8)9)7(10)11/h2-3,5H,4H2,1H3","pKa1",5.26,20,,"O5","Approximate","T58a",,,"2-pentene, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2677","O=C(O)CCSCC(=O)O","InChI=1S/C5H8O4S/c6-4(7)1-2-10-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)","pKa1",3.64,20,"I=0.1(NaClO4), mixed constants","E3bg","Uncertain","C8",,,"3-Thiahexanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2677","O=C(O)CCSCC(=O)O","InChI=1S/C5H8O4S/c6-4(7)1-2-10-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)","pKa2",4.7,20,"I=0.1(NaClO4), mixed constants","E3bg","Uncertain","C8",,,"3-Thiahexanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2678","CC(SCC(=O)O)C(=O)O","InChI=1S/C5H8O4S/c1-3(5(8)9)10-2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)","pKa1",3.38,25,"C<0.001 +Microconstants are calculated from data on the two corresponding monoesters","E3bg","Approximate","S93",,,"3-Thiapentanedioic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.5", +"serjeant2678","CC(SCC(=O)O)C(=O)O","InChI=1S/C5H8O4S/c1-3(5(8)9)10-2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)","pKa2",4.45,25,"C<0.001 +Microconstants are calculated from data on the two corresponding monoesters","E3bg","Approximate","S93",,,"3-Thiapentanedioic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.5", +"serjeant2679","O=C(O)CSCSCC(=O)O","InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)","pKa1",3.37,20,"I=0.1(NaClO4), mixed constants","E3bg","Uncertain","O21",,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2679","O=C(O)CSCSCC(=O)O","InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)","pKa2",4.19,20,"I=0.1(NaClO4), mixed constants","E3bg","Uncertain","O21",,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2679","O=C(O)CSCSCC(=O)O","InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)","pKa1",3.27,,"I=0.3",,,"C11",,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2679","O=C(O)CSCSCC(=O)O","InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)","pKa1",3.3,,"I=0.05",,,"C11",,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2679","O=C(O)CSCSCC(=O)O","InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)","pKa2",4.08,,"I=0.05",,,"C11",,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2679","O=C(O)CSCSCC(=O)O","InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)","pKa2",4.04,,"I=0.1",,,"C11",,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2680","CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H8N2O5/c1-4(8)2-3-5(6(9)10)7(11)12/h5H,2-3H2,1H3","pK(CH)",4.86,5,"C=0.00005","O5","Approximate","S79","Thermodynamic quantities are derived from the results",,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant2680","CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H8N2O5/c1-4(8)2-3-5(6(9)10)7(11)12/h5H,2-3H2,1H3","pK(CH)",4.71,20,"C=0.00005","O5","Approximate","S79","Thermodynamic quantities are derived from the results",,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant2680","CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H8N2O5/c1-4(8)2-3-5(6(9)10)7(11)12/h5H,2-3H2,1H3","pK(CH)",4.65,25,"C=0.00005","O5","Approximate","S79","Thermodynamic quantities are derived from the results",,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant2680","CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H8N2O5/c1-4(8)2-3-5(6(9)10)7(11)12/h5H,2-3H2,1H3","pK(CH)",4.55,40,"C=0.00005","O5","Approximate","S79","Thermodynamic quantities are derived from the results",,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant2680","CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H8N2O5/c1-4(8)2-3-5(6(9)10)7(11)12/h5H,2-3H2,1H3","pK(CH)",4.4,60,"C=0.00005","O5","Approximate","S79","Thermodynamic quantities are derived from the results",,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant2680","CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H8N2O5/c1-4(8)2-3-5(6(9)10)7(11)12/h5H,2-3H2,1H3","pK(CH)",4.73,20,"C=0.00005","O5","Approximate","T58a",,,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant2681","CC(=O)OCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H8N2O6/c1-4(8)13-3-2-5(6(9)10)7(11)12/h5H,2-3H2,1H3","pKa1",4.19,20,,"O5","Approximate","T58a",,,"3,3-Dinitropropyl acetate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2682","COC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H8N2O6/c1-13-5(8)3-2-4(6(9)10)7(11)12/h4H,2-3H2,1H3","pKa1",4.43,20,"I=0.05 (phthalate buffers), mixed constant","O5","Approximate","T58a",,,"Methyl 4,4-dinitrobutanoate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2682","COC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H8N2O6/c1-13-5(8)3-2-4(6(9)10)7(11)12/h4H,2-3H2,1H3","pKa1",4.34,25,"I=0.05 (phthalate buffers), mixed constant","O5","Approximate","S77",,,"Methyl 4,4-dinitrobutanoate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2683","CC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H8N2O6/c1-5(6(10)11,7(12)13)3-2-4(8)9/h2-3H2,1H3,(H,8,9)","pKa1",3.98,25,"C=0.01","E3bg","Uncertain","F5",,,"4,4-dinitro- Pentanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2684","CC(=O)C(O)CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H8N2O6/c1-3(8)4(9)2-5(6(10)11)7(12)13/h4-5,9H,2H2,1H3","pKa1",3.98,20,,"O5","Approximate","T58a",,,"2-Pentanone, 3-hydroxy-5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2686","CCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H8N4O8/c1-2-5(8(14)15,9(16)17)3-4(6(10)11)7(12)13/h4H,2-3H2,1H3","pKa1",1.47,20,,"O5","Approximate","T58a",,,"pentane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2687","CC(CCC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H8N4O8/c1-5(8(14)15,9(16)17)3-2-4(6(10)11)7(12)13/h4H,2-3H2,1H3","pKa1",3.72,20,,"O5","Approximate","T58a",,,"pentane, 1,1,4,4-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2688","COCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H8N4O9/c1-18-3-5(8(14)15,9(16)17)2-4(6(10)11)7(12)13/h4H,2-3H2,1H3","pKa1",1.45,20,,"O5","Approximate","T58a",,,"butane, 1-methoxy-2,2,4,4-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2689","CC1(C)NC(=S)NC1=S","InChI=1S/C5H8N2S2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9)","pKa1",7.6,,"Mixed constant","O5","Uncertain","E3",,,"imidazolidine-2,4-dithione, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2690","CCC(=NO)C(C)=O","InChI=1S/C5H9NO2/c1-3-5(6-8)4(2)7/h8H,3H2,1-2H3","pKa1",9.38,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","G39",,,"2-Pentanone, 3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2691","O=C(O)[C@@H]1CCCN1","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","pKaH1",1.8,20,"C=0.002, I=0.1(KCl)","E3bg","Uncertain","G16",,,"2-Pyrrolidinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Proline","serjeant",,"AH",, +"serjeant2691","O=C(O)[C@@H]1CCCN1","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","pKa1",10.63,20,"C=0.002, I=0.1(KCl)","E3bg","Approximate","G16",,,"2-Pyrrolidinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Proline","serjeant",,"A","20 (assumed)", +"serjeant2691","O=C(O)[C@@H]1CCCN1","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","pKa1",10.46,17,"C=0.02","E3bg","Approximate","P28",,,"2-Pyrrolidinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Proline","serjeant",,"A",, +"serjeant2691","O=C(O)[C@@H]1CCCN1","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","pKa1",10.83,20,"C=0.025, mixed constant","E3d","Uncertain","H17",,,"2-Pyrrolidinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Proline","serjeant",,"A",, +"serjeant2692","CC(Cl)CCC(=O)O","InChI=1S/C5H9ClO2/c1-4(6)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)","pKa1",4.4,25,,"E3bg","Uncertain","C57",,,"pentanoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2693","NCC(=O)CCC(=O)O","InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)","pKaH1",4.05,22,,"E3bg","Uncertain","L7",,,"pentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2693","NCC(=O)CCC(=O)O","InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)","pKa1",8.9,22,,"E3bg","Uncertain","L7",,,"pentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2694","O=C(O)C1CC(O)CN1","InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)","pKa2",9.7,17,"C=0.02, mixed constant","E3bg","Approximate","P28",,,"2-Pyrrolidinecarboxylic acid, 4-hydroxy-","['manual_inconsistent']",1,"L-Hydroxyproline","serjeant",,"A",, +"serjeant2695","CN(CC(=O)O)CC(=O)O","InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)","pKaH1",2.146,20,"I=0.1 (KCl), concentration constant +Other values in V10, S36 and S45","E1","Reliable","O3","Thermodynamic quantities are derived from the results"," Other values in V10 S36 and S45","3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl","serjeant",,"AH",, +"serjeant2695","CN(CC(=O)O)CC(=O)O","InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)","pKa1",10.088,20,"I=0.1 (KCl), concentration constant +Other values in V10, S36 and S45","E1","Reliable","O3","Thermodynamic quantities are derived from the results"," Other values in V10 S36 and S45","3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl","serjeant",,"A",, +"serjeant2695","CN(CC(=O)O)CC(=O)O","InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)","pKaH1",2.12,20,"I=0.1 (KCl), concentration constant","E3bg","Approximate","S40",," Other values in V10 S36 and S45","3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl","serjeant",,"AH",, +"serjeant2695","CN(CC(=O)O)CC(=O)O","InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)","pKa1",9.65,20,"I=0.1 (KCl), concentration constant","E3bg","Approximate","S40",," Other values in V10 S36 and S45","3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl","serjeant",,"A",, +"serjeant2695","CN(CC(=O)O)CC(=O)O","InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)","pKa1",9.57,25,"I=0.1 (KCl), concentration constant","E3bg","Approximate","N11",," Other values in V10 S36 and S45","3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl","serjeant",,"A",, +"serjeant2695","CN(CC(=O)O)CC(=O)O","InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)","pKaH1",2.138,10,"I=0.1 (KCl), concentration constant +Other values in V10, S36 and S45","E1","Reliable","O3","Thermodynamic quantities are derived from the results"," Other values in V10 S36 and S45","3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl","serjeant",,"AH",, +"serjeant2695","CN(CC(=O)O)CC(=O)O","InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)","pKaH1",2.142,20,"I=0.1 (KCl), concentration constant +Other values in V10, S36 and S45","E1","Reliable","O3","Thermodynamic quantities are derived from the results"," Other values in V10 S36 and S45","3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl","serjeant",,"AH",, +"serjeant2695","CN(CC(=O)O)CC(=O)O","InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)","pKaH1",2.15,30,"I=0.1 (KCl), concentration constant +Other values in V10, S36 and S45","E1","Reliable","O3","Thermodynamic quantities are derived from the results"," Other values in V10 S36 and S45","3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl","serjeant",,"AH",, +"serjeant2695","CN(CC(=O)O)CC(=O)O","InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)","pKaH1",2.154,40,"I=0.1 (KCl), concentration constant +Other values in V10, S36 and S45","E1","Reliable","O3","Thermodynamic quantities are derived from the results"," Other values in V10 S36 and S45","3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl","serjeant",,"AH",, +"serjeant2695","CN(CC(=O)O)CC(=O)O","InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)","pKa1",10.474,10,"I=0.1 (KCl), concentration constant +Other values in V10, S36 and S45","E1","Reliable","O3","Thermodynamic quantities are derived from the results"," Other values in V10 S36 and S45","3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl","serjeant",,"A",, +"serjeant2695","CN(CC(=O)O)CC(=O)O","InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)","pKa1",10.287,20,"I=0.1 (KCl), concentration constant +Other values in V10, S36 and S45","E1","Reliable","O3","Thermodynamic quantities are derived from the results"," Other values in V10 S36 and S45","3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl","serjeant",,"A",, +"serjeant2695","CN(CC(=O)O)CC(=O)O","InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)","pKa1",9.92,30,"I=0.1 (KCl), concentration constant +Other values in V10, S36 and S45","E1","Reliable","O3","Thermodynamic quantities are derived from the results"," Other values in V10 S36 and S45","3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl","serjeant",,"A",, +"serjeant2695","CN(CC(=O)O)CC(=O)O","InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)","pKa1",9.763,40,"I=0.1 (KCl), concentration constant +Other values in V10, S36 and S45","E1","Reliable","O3","Thermodynamic quantities are derived from the results"," Other values in V10 S36 and S45","3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl","serjeant",,"A",, +"serjeant2696","CN(C)C(=O)OCC(=O)O","InChI=1S/C5H9NO4/c1-6(2)5(9)10-3-4(7)8/h3H2,1-2H3,(H,7,8)","pKa1",3.01,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","J9",,,"3-Oxa-5-azahexanoic acid, 5-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2697","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa1",4.23,30,"I=0.1 (KCl), concentration constants","E3bg","Approximate","N41",,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glutamic acid","serjeant",,"A",, +"serjeant2697","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa2",9.46,30,"I=0.1 (KCl), concentration constants","E3bg","Approximate","N41",,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glutamic acid","serjeant",,"A",, +"serjeant2697","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKaH1",2.06,20,"I=0.2","E3bg","Approximate","F7",,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glutamic acid","serjeant",,"AH",, +"serjeant2697","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa1",4.26,20,"I=0.2","E3bg","Approximate","F7",,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glutamic acid","serjeant",,"A",, +"serjeant2697","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa1",4.35,20,"C=0.025, mixed constants","E3d","Uncertain","H17",,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glutamic acid","serjeant",,"A",, +"serjeant2697","N[C@@H](CCC(=O)O)C(=O)O","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","pKa2",9.85,20,"C=0.025, mixed constants","E3d","Uncertain","H17",,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glutamic acid","serjeant",,"A",, +"serjeant2699","CC(=O)NCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H9N3O5/c1-4(9)6-3-2-5(7(10)11)8(12)13/h5H,2-3H2,1H3,(H,6,9)","pKa1",4.28,20,,"O5","Approximate","T58a",,,"acetamide, N-(3,3-dinitropropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2700","CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H9N3O5/c1-6-4(9)2-3-5(7(10)11)8(12)13/h5H,2-3H2,1H3,(H,6,9)","pK(CH)",4.3,25,"C=0.00005","O5","Approximate","S79","Thermodynamic quantities are derived from the results",,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant2700","CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H9N3O5/c1-6-4(9)2-3-5(7(10)11)8(12)13/h5H,2-3H2,1H3,(H,6,9)","pK(CH)",4.41,20,"C=0.00005","O5","Approximate","T58a",,,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant2700","CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H9N3O5/c1-6-4(9)2-3-5(7(10)11)8(12)13/h5H,2-3H2,1H3,(H,6,9)","pK(CH)",4.41,5,"C=0.00005","O5","Approximate","S79","Thermodynamic quantities are derived from the results",,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant2700","CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H9N3O5/c1-6-4(9)2-3-5(7(10)11)8(12)13/h5H,2-3H2,1H3,(H,6,9)","pK(CH)",4.33,20,"C=0.00005","O5","Approximate","S79","Thermodynamic quantities are derived from the results",,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant2700","CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H9N3O5/c1-6-4(9)2-3-5(7(10)11)8(12)13/h5H,2-3H2,1H3,(H,6,9)","pK(CH)",4.23,40,"C=0.00005","O5","Approximate","S79","Thermodynamic quantities are derived from the results",,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant2700","CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H9N3O5/c1-6-4(9)2-3-5(7(10)11)8(12)13/h5H,2-3H2,1H3,(H,6,9)","pK(CH)",4.15,60,"C=0.00005","O5","Approximate","S79","Thermodynamic quantities are derived from the results",,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant2701","CC(CC([N+](=O)[O-])[N+](=O)[O-])C(N)=O","InChI=1S/C5H9N3O5/c1-3(5(6)9)2-4(7(10)11)8(12)13/h3-4H,2H2,1H3,(H2,6,9)","pKa1",5.24,20,,"O5","Approximate","T58a",,,"butanamide, 2-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2702","NC(=O)CCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H9N3O5/c6-4(9)2-1-3-5(7(10)11)8(12)13/h5H,1-3H2,(H2,6,9)","pKa1",4.75,20,,"O5","Approximate","T58a",,,"pentanamide, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2703","CC(CCC([N+](=O)[O-])[N+](=O)[O-])=NO","InChI=1S/C5H9N3O5/c1-4(6-9)2-3-5(7(10)11)8(12)13/h5,9H,2-3H2,1H3","pKa1",4.46,20,,"O5","Approximate","T58a",,,"2-Pentanone oxime, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2705","CNC(=O)NCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H10N4O5/c1-6-5(10)7-3-2-4(8(11)12)9(13)14/h4H,2-3H2,1H3,(H2,6,7,10)","pKa1",4.23,20,,"O5","Approximate","T58a",,,"methyl, N-(3,3-dinitropropyl) carbamate-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant2706","CCC(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H9N3O6/c1-2-4(6(9)10)3-5(7(11)12)8(13)14/h4-5H,2-3H2,1H3","pKa1",2.96,20,,"O5","Approximate","T58a",,,"pentane, 1,1,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2707","S=C(S)N1CCCC1","InChI=1S/C5H9NS2/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8)","pKa1",3.29,25,"Decomposition observed during titration","E3bg","Uncertain","L2",,,"Pyrrolidine-1-carbodithioic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2708","S=C(S)N1CCSCC1","InChI=1S/C5H9NS3/c7-5(8)6-1-3-9-4-2-6/h1-4H2,(H,7,8)","pKa1",7.11,15,"From pH and conductivity measurements on Na-salt",,,"D25",,,"Thia-4-azacyclohexane-4-carbodithioid-acid","['OPSIN_nickname1', 'chemaxon_nickname1']",2,"Thiamorpholine-4-carbodithioic acid","serjeant",,"A",, +"serjeant2708","S=C(S)N1CCSCC1","InChI=1S/C5H9NS3/c7-5(8)6-1-3-9-4-2-6/h1-4H2,(H,7,8)","pKa1",6.33,25,"From pH and conductivity measurements on Na-salt",,,"D25",,,"Thia-4-azacyclohexane-4-carbodithioid-acid","['OPSIN_nickname1', 'chemaxon_nickname1']",2,"Thiamorpholine-4-carbodithioic acid","serjeant",,"A",, +"serjeant2708","S=C(S)N1CCSCC1","InChI=1S/C5H9NS3/c7-5(8)6-1-3-9-4-2-6/h1-4H2,(H,7,8)","pKa1",7.74,40,"From pH and conductivity measurements on Na-salt",,,"D25",,,"Thia-4-azacyclohexane-4-carbodithioid-acid","['OPSIN_nickname1', 'chemaxon_nickname1']",2,"Thiamorpholine-4-carbodithioic acid","serjeant",,"A",, +"serjeant2709","CCCCOC(=S)S","InChI=1S/C5H10OS2/c1-2-3-4-6-5(7)8/h2-4H2,1H3,(H,7,8)","pKa1",3.03,0,"Extrapolated to zero time","E3d",,"G5",,,"methanedithioic acid, butoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, butyl","serjeant",,"A",, +"serjeant2709","CCCCOC(=S)S","InChI=1S/C5H10OS2/c1-2-3-4-6-5(7)8/h2-4H2,1H3,(H,7,8)","pKa1",3.28,,"Extrapolated to zero time",,,"H27",,,"methanedithioic acid, butoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, butyl","serjeant",,"A",, +"serjeant2709","CCCCOC(=S)S","InChI=1S/C5H10OS2/c1-2-3-4-6-5(7)8/h2-4H2,1H3,(H,7,8)","pKa1",1.72,,"Conditions not stated","O5","Uncertain","Z2",,,"methanedithioic acid, butoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, butyl","serjeant",,"A",, +"serjeant2710","CCC(C)OC(=S)S","InChI=1S/C5H10OS2/c1-3-4(2)6-5(7)8/h4H,3H2,1-2H3,(H,7,8)","pKa1",1.82,,"Conditions not stated","O5","Uncertain","Z2",,,"methanedithioic acid, sec-butoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, sec-butyl","serjeant",,"A",, +"serjeant2711","CC(C)COC(=S)S","InChI=1S/C5H10OS2/c1-4(2)3-6-5(7)8/h4H,3H2,1-2H3,(H,7,8)","pKa1",1.66,,"Conditions not stated","O5","Uncertain","Z2",,,"methanedithioic acid, isobutoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, isobutyl","serjeant",,"A",, +"serjeant2712","CCOC(=O)CCS","InChI=1S/C5H10O2S/c1-2-7-5(6)3-4-8/h8H,2-4H2,1H3","pKa1",9.49,25,"1% ethanol","E3bg","Uncertain","K57",,,"Ethyl 3-mercaptopropanoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant2713","CCCSCC(=O)O","InChI=1S/C5H10O2S/c1-2-3-8-4-5(6)7/h2-4H2,1H3,(H,6,7)","pKa1",3.729,25,"C=.001, I=0.10(KNO3), concentration constant","E3bg","Approximate","P40",,,"acetic acid, propylthio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2714","CC(NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)","pKaH1",3.21,25,"I=0.1(NaClO4)","E3bg","Approximate","S139",,,"3-Azapentanoic acid, 5-amino-2-methyl 4-oxo-","['chemaxon_name1', 'manual_only_one']",2,"Glycyl-DI-alanine","serjeant",,"AH",, +"serjeant2714","CC(NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)","pKa1",8.21,25,"I=0.1(NaClO4)","E3bg","Approximate","S139",,,"3-Azapentanoic acid, 5-amino-2-methyl 4-oxo-","['chemaxon_name1', 'manual_only_one']",2,"Glycyl-DI-alanine","serjeant",,"A",, +"serjeant2714","CC(NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)","pKaH1",3.22,25,"I=0.16","E3bg","Approximate","B152",,,"3-Azapentanoic acid, 5-amino-2-methyl 4-oxo-","['chemaxon_name1', 'manual_only_one']",2,"Glycyl-DI-alanine","serjeant",,"AH",, +"serjeant2714","CC(NC(=O)CN)C(=O)O","InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)","pKa1",8.24,25,"I=0.16","E3bg","Approximate","B152",,,"3-Azapentanoic acid, 5-amino-2-methyl 4-oxo-","['chemaxon_name1', 'manual_only_one']",2,"Glycyl-DI-alanine","serjeant",,"A",, +"serjeant2715","C[C@H](N)C(=O)NCC(=O)O","InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1","pKaH1",3.23,25,"I=0.16","E3bg","Approximate","B152",,,"3-Azapentanoic acid, 5-amino-5-methyl-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"L-Alanylglycine","serjeant",,"AH",, +"serjeant2715","C[C@H](N)C(=O)NCC(=O)O","InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1","pKa1",8.15,25,"I=0.16","E3bg","Approximate","B152",,,"3-Azapentanoic acid, 5-amino-5-methyl-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"L-Alanylglycine","serjeant",,"A",, +"serjeant2716","NC(=O)CC[C@H](N)C(=O)O","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1","pKaH1",2.17,,"Conditions not stated",,"Uncertain","T1a",,,"pentanoic acid, 2,5-diamino-5-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glutamine","serjeant",,"AH",, +"serjeant2716","NC(=O)CC[C@H](N)C(=O)O","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1","pKa1",9.13,,"Conditions not stated",,"Uncertain","T1a",,,"pentanoic acid, 2,5-diamino-5-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glutamine","serjeant",,"A",, +"serjeant2717","NC(=O)C(N)CCC(=O)O","InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)","pKaH1",3.81,,"Conditions not stated",,"Uncertain","T1a",,,"4,5-diamino-5-oxo- Pentanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2717","NC(=O)C(N)CCC(=O)O","InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)","pKa1",7.88,,"Conditions not stated",,"Uncertain","T1a",,,"4,5-diamino-5-oxo- Pentanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2718","CC(C)CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H10N2O4/c1-4(2)3-5(6(8)9)7(10)11/h4-5H,3H2,1-2H3","pKa1",5.4,20,,"O5","Approximate","T58a",,,"butane, 3-methyl-1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2718","CC(C)CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H10N2O4/c1-4(2)3-5(6(8)9)7(10)11/h4-5H,3H2,1-2H3","pKa1",5.4,"not_stated",,"E3bg","Uncertain","N36",,,"butane, 3-methyl-1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2719","CCCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H10N2O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3","pKa1",5.45,20,,"O5","Approximate","T58a",,,"pentane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2719","CCCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H10N2O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3","pKa1",5.54,5,"C=0.005-0.015, mixed constant","O5","Approximate","N38","Thermodynamic quantities are derived from the results",,"pentane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2719","CCCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H10N2O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3","pKa1",5.39,20,"C=0.005-0.015, mixed constant","O5","Approximate","N38","Thermodynamic quantities are derived from the results",,"pentane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2719","CCCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H10N2O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3","pKa1",5.2,40,"C=0.005-0.015, mixed constant","O5","Approximate","N38","Thermodynamic quantities are derived from the results",,"pentane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2719","CCCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H10N2O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3","pKa1",5.04,60,"C=0.005-0.015, mixed constant","O5","Approximate","N38","Thermodynamic quantities are derived from the results",,"pentane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2720","O=S1(=O)CCCCS(=O)(=O)C1","InChI=1S/C5H10O4S2/c6-10(7)3-1-2-4-11(8,9)5-10/h1-5H2","pKa1",11.75,25,,,"Uncertain","C76",,,"1,3-Dithiacycloheptane-1,1,3,3-tetroxide","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2721","O=C(O)CCCCS(=O)(=O)O","InChI=1S/C5H10O5S/c6-5(7)3-1-2-4-11(8,9)10/h1-4H2,(H,6,7)(H,8,9,10)","pKa2(COOH)",5.04,25,"I=0.007-0.04, mixed constant","E3bg","Approximate","B58",,,"pentanoic acid, 5-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2722","S=C(S)N1CCNCC1","InChI=1S/C5H10N2S2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)","pKa1",7.97,15,"From pH and conductivity measurements on Na-salt",,,"P86",,,"1-Piperazinecarbodithioic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2722","S=C(S)N1CCNCC1","InChI=1S/C5H10N2S2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)","pKa1",7.63,25,"From pH and conductivity measurements on Na-salt",,,"P86",,,"1-Piperazinecarbodithioic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2722","S=C(S)N1CCNCC1","InChI=1S/C5H10N2S2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)","pKa1",7.85,40,"From pH and conductivity measurements on Na-salt",,,"P86",,,"1-Piperazinecarbodithioic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2723","CCC(CC)=NO","InChI=1S/C5H11NO/c1-3-5(4-2)6-7/h7H,3-4H2,1-2H3","pKa1",12.6,25,,"KIN","Uncertain","K28",,,"3-Pentanone oxime","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2724","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKaH1",2.24,20,"C=0.002, I=0.1(KCl)","E3bg","Uncertain","G16",,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Valine","serjeant",,"AH",, +"serjeant2724","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKa1",9.65,20,"C=0.002, I=0.1(KCl)","E3bg","Approximate","G16",,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Valine","serjeant",,"A","20 (assumed)", +"serjeant2724","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKaH1",2.35,25,"C=0.002, I=0.1(KCl)","ROT","Approximate","R12",,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Valine","serjeant",,"AH",, +"serjeant2724","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKa1",9.62,25,"C=0.002, I=0.1(KCl)","ROT","Approximate","R12",,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Valine","serjeant",,"A",, +"serjeant2724","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKa1",9.59,19.5,"C=0.02, mixed constant","E3bg","Approximate","P28",,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Valine","serjeant",,"A",, +"serjeant2724","CC(C)[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","pKa1",9.44,25,"I=0.16(KNO3), mixed constant","E3bg","Approximate","M72","Thermodynamic quantities are also given",,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Valine","serjeant",,"A",, +"serjeant2725","CC(CCN)C(=O)O","InChI=1S/C5H11NO2/c1-4(2-3-6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","pKaH1",4.17,"not_stated","C=0.005","E3bg","Uncertain","S87",,,"butanoic acid, 4-amino-2-methyl-","['manual_inconsistent']",1,,"serjeant",,"AH",, +"serjeant2725","CC(CCN)C(=O)O","InChI=1S/C5H11NO2/c1-4(2-3-6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","pKa1",10.45,"not_stated","C=0.005","E3bg","Uncertain","S87",,,"butanoic acid, 4-amino-2-methyl-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2726","CCCCC(=O)NO","InChI=1S/C5H11NO2/c1-2-3-4-5(7)6-8/h8H,2-4H2,1H3,(H,6,7)","pKa1",9.37,30.5,"C=0.001, I=0.1(KNO3), mixed constant","E3d","Uncertain","S137",,,"Pentanohydroxamic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2727","CCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa2",9.87,20,"C=0.001, mixed constant","E3bg","Approximate","P28",,,"pentanoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Norvaline","serjeant",,"A",, +"serjeant2728","NCCCCC(=O)O","InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)","pKaH1",4.26,10,"I=0.5(KNO3), concentration constant","E3bg","Approximate","C50",,,"pentanoic acid, 5-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Valeric acid 5-amino","serjeant",,"AH",, +"serjeant2728","NCCCCC(=O)O","InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)","pKaH1",4.25,40,"I=0.5(KNO3), concentration constant","E3bg","Approximate","C50",,,"pentanoic acid, 5-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Valeric acid 5-amino","serjeant",,"AH",, +"serjeant2728","NCCCCC(=O)O","InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)","pKa1",10.71,25,"I=0.5(NaCl)","E3bg","Uncertain","S109",,,"pentanoic acid, 5-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Valeric acid 5-amino","serjeant",,"A",, +"serjeant2728","NCCCCC(=O)O","InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)","pKa1",10.66,25,"I=0.5(KNO3), concentration constant","E3bg","Approximate","T23",,,"pentanoic acid, 5-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Valeric acid 5-amino","serjeant",,"A",, +"serjeant2729","C[S+](C)CCC(=O)O","InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3/p+1","pKa1",3.35,,"Conditions not stated","E3bg","Uncertain","K34",,,"propanoic acid, 3-dimethylsulfonio-","['manual_inconsistent']",1,"Dimethylpropiothetin","serjeant",,"A",, +"serjeant2730","CCCCC[PH](=O)O","InChI=1S/C5H13O2P/c1-2-3-4-5-8(6)7/h8H,2-5H2,1H3,(H,6,7)","pKa1",2.73,25,"C=0.01, mixed constant","E3bg","Uncertain","K50",,,"1-oxide-Phosphacyclohexan-1-ol-","['chemaxon_nickname1', 'manual_only_one']",2,"Pentamethylenephosphinic acid","serjeant",,"A",, +"serjeant2732","O=C[C@H](O)[C@H](O)[C@H](O)C(O)OP(=O)(O)O","InChI=1S/C5H11O9P/c6-1-2(7)3(8)4(9)5(10)14-15(11,12)13/h1-5,7-10H,(H2,11,12,13)/t2-,3-,4-,5?/m0/s1","pKa3",13.05,25,,"CAL","Uncertain","I34","Thermodynamic quantities also given",,"D-Ribos-5-yl dihydrogen phosphate","['manual_inconsistent']",1,"Ribose-5-phosphoric acid","serjeant",,"A",, +"serjeant2733","CCCCNC(=S)S","InChI=1S/C5H11NS2/c1-2-3-4-6-5(7)8/h2-4H2,1H3,(H2,6,7,8)","pKa1",2.9,21,"C=0.01-0.00001, concentration constant","O5","Uncertain","T66",,,"methanedithioic acid, butylamino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,"Dithiocarbamic acid, N-butyl","serjeant",,"A",, +"serjeant2733","CCCCNC(=S)S","InChI=1S/C5H11NS2/c1-2-3-4-6-5(7)8/h2-4H2,1H3,(H2,6,7,8)","pKa1",2.75,21,"Compound unstable in acid solution","E","Uncertain","T66",,,"methanedithioic acid, butylamino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,"Dithiocarbamic acid, N-butyl","serjeant",,"A","21 (assumed)", +"serjeant2735","CC(=NO)C(C)(C)N","InChI=1S/C5H12N2O/c1-4(7-8)5(2,3)6/h8H,6H2,1-3H3","pKa1",9.09,25,"I=0.002","CAL","Uncertain","W8","Thermodynamic quantities are also given",,"2-Butanone oxime, 3-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2736","NCCC[C@H](N)C(=O)O","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1","pKa1",8.98,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","C63",,,"pentanoic acid, 2,5-diamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Ornithine","serjeant",,"A",, +"serjeant2736","NCCC[C@H](N)C(=O)O","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1","pKa2",10.73,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","C63",,,"pentanoic acid, 2,5-diamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Ornithine","serjeant",,"A",, +"serjeant2737","CC(C(=O)NO)N(C)C","InChI=1S/C5H12N2O2/c1-4(7(2)3)5(8)6-9/h4,9H,1-3H3,(H,6,8)","pKa1",6.8,25,"C=0.02, I=0.1 (KCl), mixed constant","E3bg","Uncertain","M66",,,"propanohydroxamic acid, 2-dimethylamino-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2738","CN(C)CCC(=O)NO","InChI=1S/C5H12N2O2/c1-7(2)4-3-5(8)6-9/h9H,3-4H2,1-2H3,(H,6,8)","pKa1",7.85,25,"C=0.02, I=0.1(KCl), mixed constant","E3bg","Uncertain","M66",,,"propanohydroxamic acid, 3-dimethylamino-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2739","NC(CCCNO)C(=O)O","InChI=1S/C5H12N2O3/c6-4(5(8)9)2-1-3-7-10/h4,7,10H,1-3,6H2,(H,8,9)","pKa2",5.6,25,,"E3bg","Uncertain","R40",,,"pentanoic acid, 2-amino-5-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2739","NC(CCCNO)C(=O)O","InChI=1S/C5H12N2O3/c6-4(5(8)9)2-1-3-7-10/h4,7,10H,1-3,6H2,(H,8,9)","pKa3",9.4,25,,"E3bg","Uncertain","R40",,,"pentanoic acid, 2-amino-5-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2740","O=S(=O)(O)CCSCC(S)CS","InChI=1S/C5H12O3S4/c6-12(7,8)2-1-11-4-5(10)3-9/h5,9-10H,1-4H2,(H,6,7,8)","pKa2",8.8,,,"E3b",,"P67",,,"3-Thiahexanesulfonic acid, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2740","O=S(=O)(O)CCSCC(S)CS","InChI=1S/C5H12O3S4/c6-12(7,8)2-1-11-4-5(10)3-9/h5,9-10H,1-4H2,(H,6,7,8)","pKa3",12.03,,,"E3b",,"P67",,,"3-Thiahexanesulfonic acid, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2740","O=S(=O)(O)CCSCC(S)CS","InChI=1S/C5H12O3S4/c6-12(7,8)2-1-11-4-5(10)3-9/h5,9-10H,1-4H2,(H,6,7,8)","pKa2",8.8,,,,,"P66",,,"3-Thiahexanesulfonic acid, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2740","O=S(=O)(O)CCSCC(S)CS","InChI=1S/C5H12O3S4/c6-12(7,8)2-1-11-4-5(10)3-9/h5,9-10H,1-4H2,(H,6,7,8)","pKa3",11.14,,,,,"P66",,,"3-Thiahexanesulfonic acid, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2741","C[N+](C)(C)CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C5H12N3O4/c1-8(2,3)4-5(6(9)10)7(11)12/h5H,4H2,1-3H3/q+1","pKa1",-1.87,20,"Aqueous HClO4 Ho value","O6","Uncertain","T58a",,,"N,N,N-Trimethyl-N-(2,2-dinitroethyl)ammonium cation","['manual_no_smiles']",1,,"serjeant",,"A",,"HClO4" +"serjeant2742","O=S(=O)(O)CCOCC(S)CS","InChI=1S/C5H12O4S3/c6-12(7,8)2-1-9-3-5(11)4-10/h5,10-11H,1-4H2,(H,6,7,8)","pKa2",8.82,,,,,"P66",,,"3-Oxahexanesulfonic acid,5,6-dimercapto-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant2742","O=S(=O)(O)CCOCC(S)CS","InChI=1S/C5H12O4S3/c6-12(7,8)2-1-9-3-5(11)4-10/h5,10-11H,1-4H2,(H,6,7,8)","pKa3",11.48,,,,,"P66",,,"3-Oxahexanesulfonic acid,5,6-dimercapto-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant2742","O=S(=O)(O)CCOCC(S)CS","InChI=1S/C5H12O4S3/c6-12(7,8)2-1-9-3-5(11)4-10/h5,10-11H,1-4H2,(H,6,7,8)","pKa2",8.91,,,"E3b",,"P56",,,"3-Oxahexanesulfonic acid,5,6-dimercapto-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant2742","O=S(=O)(O)CCOCC(S)CS","InChI=1S/C5H12O4S3/c6-12(7,8)2-1-9-3-5(11)4-10/h5,10-11H,1-4H2,(H,6,7,8)","pKa3",11.35,,,"E3b",,"P56",,,"3-Oxahexanesulfonic acid,5,6-dimercapto-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant2743","O=S(=O)(O)CCS(=O)(=O)CC(S)CS","InChI=1S/C5H12O5S4/c6-13(7,4-5(12)3-11)1-2-14(8,9)10/h5,11-12H,1-4H2,(H,8,9,10)","pKa2",8.83,,,,,"E3b, P67",,,"3-Thiahexanesulfonic acid, 3,3-dioxide, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2743","O=S(=O)(O)CCS(=O)(=O)CC(S)CS","InChI=1S/C5H12O5S4/c6-13(7,4-5(12)3-11)1-2-14(8,9)10/h5,11-12H,1-4H2,(H,8,9,10)","pKa3",10.85,,,,,"E3b, P67",,,"3-Thiahexanesulfonic acid, 3,3-dioxide, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2744","CCC(C)(S)CN","InChI=1S/C5H13NS/c1-3-5(2,7)4-6/h7H,3-4,6H2,1-2H3","pKaH1",8.19,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"2-Butanethiol, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2744","CCC(C)(S)CN","InChI=1S/C5H13NS/c1-3-5(2,7)4-6/h7H,3-4,6H2,1-2H3","pKa1",10.94,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"2-Butanethiol, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2745","CCCC(S)CN","InChI=1S/C5H13NS/c1-2-3-5(7)4-6/h5,7H,2-4,6H2,1H3","pKaH1",8.32,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"2-Pentanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2745","CCCC(S)CN","InChI=1S/C5H13NS/c1-2-3-5(7)4-6/h5,7H,2-4,6H2,1H3","pKa1",11.05,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"2-Pentanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2746","Nc1ncc(Sc2ccccc2N)c(O)n1","InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)","pKa1",2.72,25,"mixed constant","E3bg","Uncertain","Z3",,,"1,2-Dicarbadodecaborane(12)-1-carboxylic acid, 2-vinyl-","['manual_no_smiles']",1,"Barenecarboxylic acid, vinyl","serjeant",,"A",, +"serjeant2747","Nc1ncc(Sc2ccccc2N)c(O)n1","InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)","pKa1",2.33,25,"Mixed constant","E3bg","Uncertain","Z3",,,"1,2-Dicarbadodecaborane(12)-1-carboxylic acid, 2-methoxymethyl-","['manual_no_smiles']",1,"Barenecarboxylic acid methoxymethyl","serjeant",,"A",, +"serjeant2748","O=C1N=C(O)C(Cl)=CC1(Cl)Cl","InChI=1S/C5H2Cl3NO2/c6-2-1-5(7,8)4(11)9-3(2)10/h1H,(H,9,10,11)","pKa1",6.53,20,"C=10-4, I=0.013","O5","Approximate","S100",,,"2-Pyridinone, 3,3,5-trichloro-2,3-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Glutaconimide, α,α,γ-trichloro","serjeant",,"A",, +"serjeant2749","O=C1N=C(O)C(Br)=CC1(Br)Br","InChI=1S/C5H2Br3NO2/c6-2-1-5(7,8)4(11)9-3(2)10/h1H,(H,9,10,11)","pKa1",6.78,20,"C=0.0001, I=0.01",,"Approximate","S100",,,"2-Pyridinone, 3,3,5-tribromo-2,3-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Glutaconimide α,α,γ-tribromo","serjeant",,"A",, +"serjeant2750","O=c1[nH]cc(C(F)(F)F)c(=O)[nH]1","InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)","pKa1",7.35,,,"O5","Uncertain","G33",,,"pyrimidine-2,4(1H,3H)-dione, 5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2751","O=c1cc(C(F)(F)F)[nH]c(=O)[nH]1","InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)","pKa1",5.7,,,"O5","Uncertain","G20",,,"pyrimidine-2,4(1H,3H)-dione, 6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2751","O=c1cc(C(F)(F)F)[nH]c(=O)[nH]1","InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)","pKa2",13,,,"O5","Uncertain","G20",,,"pyrimidine-2,4(1H,3H)-dione, 6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2752","O=C(O)c1ccc(Cl)s1","InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)","pKa1",3.41,25,"C=0.005, mixed constant",,"Uncertain","I3",,,"2-Thiophenecarboxylic acid, 5-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2752","O=C(O)c1ccc(Cl)s1","InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)","pKa1",3.22,25,"C=0.005, mixed constant","E3bg","Approximate","B188","Value in mixed solvent is also given",,"2-Thiophenecarboxylic acid, 5-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2753","O=C(O)c1ccc(Cl)[se]1","InChI=1S/C5H3ClO2Se/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)","pKa1",3.3,25,,,,"S99",,,"2-Selenofurancarboxylic acid, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2754","O=C(O)c1cc(Br)cs1","InChI=1S/C5H3BrO2S/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H,7,8)","pKa1",3.11,25,"C=0.01","E3bg","Approximate","O28",,,"2-Thiophenecarboxylic acid, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2755","O=C(O)c1ccc(Br)s1","InChI=1S/C5H3BrO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)","pKa1",3.3,25,"C=0.005, mixed constant",,"Uncertain","I3",,,"2-Thiophenecarboxylic acid, 5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2755","O=C(O)c1ccc(Br)s1","InChI=1S/C5H3BrO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)","pKa1",3.19,25,"C=0.005, mixed constant","E3bg","Approximate","B188","Value in mixed solvent is also given",,"2-Thiophenecarboxylic acid, 5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2756","O=C(O)c1cc(Br)c[se]1","InChI=1S/C5H3BrO2Se/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H,7,8)","pKa1",3.14,25,,,,"S99",,,"2-Selenofurancarboxylic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2757","O=C(O)c1ccc(Br)[se]1","InChI=1S/C5H3BrO2Se/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)","pKa1",3.27,25,,,,"S99",,,"2-Selenofurancarboxylic acid, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2758","O=C(O)c1cc([N+](=O)[O-])cs1","InChI=1S/C5H3NO4S/c7-5(8)4-1-3(2-11-4)6(9)10/h1-2H,(H,7,8)","pKa1",2.86,25,"C=0.01","E3bg","Approximate","O28",,,"2-Thiophenecarboxylic acid, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2758","O=C(O)c1cc([N+](=O)[O-])cs1","InChI=1S/C5H3NO4S/c7-5(8)4-1-3(2-11-4)6(9)10/h1-2H,(H,7,8)","pKa1",2.81,25,"C=0.01",,"Uncertain","I3",,,"2-Thiophenecarboxylic acid, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2759","O=C(O)c1ccc([N+](=O)[O-])s1","InChI=1S/C5H3NO4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)","pKa1",2.68,25,,,"Uncertain","I3",,,"2-Thiophenecarboxylic acid, 5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2760","O=C(O)c1cc([N+](=O)[O-])c[se]1","InChI=1S/C5H3NO4Se/c7-5(8)4-1-3(2-11-4)6(9)10/h1-2H,(H,7,8)","pKa1",2.74,25,,,,"S99",,,"2-Selenofurancarboxylic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2761","O=C(O)c1ccc([N+](=O)[O-])[se]1","InChI=1S/C5H3NO4Se/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)","pKa1",2.63,25,,,,"S99",,,"2-Selenofurancarboxylic acid, 5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2762","O=C(O)c1[nH]c(=O)[nH]c(=O)c1Br","InChI=1S/C5H3BrN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)","pKaH1",2.38,25,"I=0.1 [(CH3)4NBr], mixed constants","E3bg","Approximate","T63",,,"4-Pyrimidinecarboxylic acid, 5-bromo-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2762","O=C(O)c1[nH]c(=O)[nH]c(=O)c1Br","InChI=1S/C5H3BrN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)","pKa1",7.33,25,"I=0.1 [(CH3)4NBr], mixed constants","E3bg","Approximate","T63",,,"4-Pyrimidinecarboxylic acid, 5-bromo-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2762","O=C(O)c1[nH]c(=O)[nH]c(=O)c1Br","InChI=1S/C5H3BrN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)","pKaH1",2.21,,"Conditions not stated","E3bg","Uncertain","C81",,,"4-Pyrimidinecarboxylic acid, 5-bromo-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2762","O=C(O)c1[nH]c(=O)[nH]c(=O)c1Br","InChI=1S/C5H3BrN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)","pKa1",7.59,,"Conditions not stated","E3bg","Uncertain","C81",,,"4-Pyrimidinecarboxylic acid, 5-bromo-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2764","O=c1[nH]c(=S)c2[nH]cnc2[nH]1","InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)","pKa1",6.2,,"Conditions not stated","O5","Uncertain","L40",,,"purin-2(1H)-one, 3,6-dihydro-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2764","O=c1[nH]c(=S)c2[nH]cnc2[nH]1","InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)","pKa2",11.4,,"Conditions not stated","O5","Uncertain","L40",,,"purin-2(1H)-one, 3,6-dihydro-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2765","O=C(O)c1cc(Cl)c[nH]1","InChI=1S/C5H4ClNO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)","pKa1",4.07,25,"C=0.01","E3bg","Approximate","F43",,,"2-Pyrrolecarboxylic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2766","O=C(O)c1ccc(Cl)[nH]1","InChI=1S/C5H4ClNO2/c6-4-2-1-3(7-4)5(8)9/h1-2,7H,(H,8,9)","pKa1",4.32,25,"C=0.01","E3bg","Approximate","F43",,,"2-Pyrrolecarboxylic acid, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2767","O=C(O)c1cc(Br)c[nH]1","InChI=1S/C5H4BrNO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)","pKa1",4.06,25,"C=0.01","E3bg","Approximate","F43",,,"2-Pyrrolecarboxylic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2768","O=C(O)c1ccc(Br)[nH]1","InChI=1S/C5H4BrNO2/c6-4-2-1-3(7-4)5(8)9/h1-2,7H,(H,8,9)","pKa1",4.17,25,"C=0.01","E3bg","Approximate","F43",,,"2-Pyrrolecarboxylic acid, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2769","On1ccccc1=S","InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H","pKaH1",-1.95,,"C=0.00005","O5","Uncertain","J18",,,"pyridine-2(1H)-thione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2769","On1ccccc1=S","InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H","pKa1",4.67,"not_stated","C=0.024","E3bg","Uncertain","J18",,,"pyridine-2(1H)-thione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2769","On1ccccc1=S","InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H","pKa1",4.6,25,"I=0.005, concentration constant","E3bg","Uncertain","S127",,,"pyridine-2(1H)-thione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2770","On1ccc(=S)cc1","InChI=1S/C5H5NOS/c7-6-3-1-5(8)2-4-6/h1-4,7H","pKaH1",1.53,"not_stated","C=6.8x10-5","O5","Uncertain","J18",,,"pyridine-4(1H)-thione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2770","On1ccc(=S)cc1","InChI=1S/C5H5NOS/c7-6-3-1-5(8)2-4-6/h1-4,7H","pKa1",3.82,"not_stated","C=0.021","E3bg","Uncertain","J18",,,"pyridine-4(1H)-thione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2771b","ON=Cc1cccs1","InChI=1S/C5H5NOS/c7-6-4-5-2-1-3-8-5/h1-4,7H","pKa1",10.76,25,"C=5x10-5, I=0.1","O5","Approximate","T6",,,"2-Thiophenecarbaldehyde oxime","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2772","Cn1nnc2[nH]c(=S)[nH]c(=O)c21","InChI=1S/C5H5N5OS/c1-10-2-3(8-9-10)6-5(12)7-4(2)11/h1H3,(H2,6,7,11,12)","pKa1",6.73,20,"C=0.00004","O5","Approximate","A40",,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(4H)-one, 5,6-dihydro-1-methyl-5-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2773","O=C(NO)c1cccs1","InChI=1S/C5H5NO2S/c7-5(6-8)4-2-1-3-9-4/h1-3,8H,(H,6,7)","pKa1",7.77,"not_stated","Mixed constant","E3d","Uncertain","M84",,,"2-Thiophenecarbohydroxamic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2774","Cn1cc(Br)c(=O)[nH]c1=O","InChI=1S/C5H5BrN2O2/c1-8-2-3(6)4(9)7-5(8)10/h2H,1H3,(H,7,9,10)","pKa1",8.3,20,"I=0.05-0.1, mixed constant","O5","Uncertain","B64",,,"pyrimidine-2,4(1H,3H)-dione, 5-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20-22", +"serjeant2775","Cn1c(=O)[nH]cc(Br)c1=O","InChI=1S/C5H5BrN2O2/c1-8-4(9)3(6)2-7-5(8)10/h2H,1H3,(H,7,10)","pKa1",8.3,20,"I=0.05-0.1, mixed constant","O5","Uncertain","B64",,,"pyrimidine-2,4(1H,3H)-dione, 5-bromo-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20-22", +"serjeant2776","Cc1c[nH]c(=S)[nH]c1=O","InChI=1S/C5H6N2OS/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","pKa1",8.29,25,"C=0.001","E3bg","Approximate","J17",,,"pyrimidin-4(1H)-one, 2,3-dihydro-5-methyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2776","Cc1c[nH]c(=S)[nH]c1=O","InChI=1S/C5H6N2OS/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","pKa1",7.8,25,"C=0.0001, mixed constant +Values (V.uncert.) are given at other temperatures","O5","Uncertain","G2",,,"pyrimidin-4(1H)-one, 2,3-dihydro-5-methyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2777","Cc1cc(=O)[nH]c(=S)[nH]1","InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","pKa1",7.94,25,"C=0.0001, mixed constant +Values (V.uncert.) are given at other temperatures","O5","Uncertain","G2",,,"pyrimidin-4(1H)-one, 2,3-dihydro-6-methyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2778","CSc1cc(=O)nc[nH]1","InChI=1S/C5H6N2OS/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)","pKa1",8.52,20,"C=0.005","E3bg","Approximate","B130",,,"pyrimidin-4(1H)-one, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2780","O=P(O)(O)Oc1cccnc1","InChI=1S/C5H6NO4P/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H2,7,8,9)","pKa1",3.86,25,"I=0.1(KNO3)","E3bg","Approximate","M118",,,"Pyridin-3-yl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2780","O=P(O)(O)Oc1cccnc1","InChI=1S/C5H6NO4P/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H2,7,8,9)","pKa2",5.64,25,"I=0.1(KNO3)","E3bg","Approximate","M118",,,"Pyridin-3-yl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2780","O=P(O)(O)Oc1cccnc1","InChI=1S/C5H6NO4P/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H2,7,8,9)","pKa1",3.85,,"I=0.1(KNO3)",,,"M113",,,"Pyridin-3-yl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2780","O=P(O)(O)Oc1cccnc1","InChI=1S/C5H6NO4P/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H2,7,8,9)","pKa2",5.62,,"I=0.1(KNO3)",,,"M113",,,"Pyridin-3-yl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2781","CS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1","InChI=1S/C5H6N2O4S/c1-12(10,11)4-2-3(8)6-5(9)7-4/h2H,1H3,(H2,6,7,8,9)","pKa1",4.68,25,"Titrant (CH3), NOH4","E3bg","Approximate","J16",,,"pyrimidine-2,4(1H,3H)-dione, 6-mesyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2781","CS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1","InChI=1S/C5H6N2O4S/c1-12(10,11)4-2-3(8)6-5(9)7-4/h2H,1H3,(H2,6,7,8,9)","pKa1",4.73,25,"C=0.005","E3bg","Approximate","G45",,,"pyrimidine-2,4(1H,3H)-dione, 6-mesyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2782","O=[N+]([O-])C(CCCC(Cl)(Cl)Cl)[N+](=O)[O-]","InChI=1S/C5H7Cl3N2O4/c6-5(7,8)3-1-2-4(9(11)12)10(13)14/h4H,1-3H2","pKa1",4.79,20,,"O5","Approximate","T58a",,,"pentane, 1,1,1-trichloro-5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2783","CC1(C)NC(=S)NC1=O","InChI=1S/C5H8N2OS/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9)","pKa1",8.71,18,"I=0.01","O5","Uncertain","E4",,,"imidazolidin-4-one, 5,5-dimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","18+3", +"serjeant2784","CC(CCC(=O)O)(N(F)F)N(F)F","InChI=1S/C5H8F4N2O2/c1-5(10(6)7,11(8)9)3-2-4(12)13/h2-3H2,1H3,(H,12,13)","pKa1",4.01,25,"mixed constant","E3bg","Approximate","B37",,,"pentanoic acid, 4,4-bis(difluoramino)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2785","CC(CCC([N+](=O)[O-])[N+](=O)[O-])(N(F)F)N(F)F","InChI=1S/C5H8F4N4O4/c1-5(12(6)7,13(8)9)3-2-4(10(14)15)11(16)17/h4H,2-3H2,1H3","pKa1",3.87,25,"mixed constant","O5","Approximate","B37",,,"pentane, 2,2-bis(difluoramino)-5,5-dinitro-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2786","S=C(S)N1CCOCC1","InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)","pKa1",5.65,15,"From pH measurements on different concentrations of Na-salt",,,"D24",,,"1-Oxa-4-azacyclohexane-4-carbodithioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Morpholine-4-carbodithioic-acid","serjeant",,"A",, +"serjeant2786","S=C(S)N1CCOCC1","InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)","pKa1",5.19,25,"From pH measurements on different concentrations of Na-salt",,,"D24",,,"1-Oxa-4-azacyclohexane-4-carbodithioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Morpholine-4-carbodithioic-acid","serjeant",,"A",, +"serjeant2786","S=C(S)N1CCOCC1","InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)","pKa1",4.73,40,"From pH measurements on different concentrations of Na-salt",,,"D24",,,"1-Oxa-4-azacyclohexane-4-carbodithioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Morpholine-4-carbodithioic-acid","serjeant",,"A",, +"serjeant2786","S=C(S)N1CCOCC1","InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)","pKa1",5.45,15,"From pH and conductivity measurements on Na-salt solutions",,,"D24",,,"1-Oxa-4-azacyclohexane-4-carbodithioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Morpholine-4-carbodithioic-acid","serjeant",,"A",,"Na-salt" +"serjeant2786","S=C(S)N1CCOCC1","InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)","pKa1",5.16,25,"From pH and conductivity measurements on Na-salt solutions",,,"D24",,,"1-Oxa-4-azacyclohexane-4-carbodithioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Morpholine-4-carbodithioic-acid","serjeant",,"A",,"Na-salt" +"serjeant2786","S=C(S)N1CCOCC1","InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)","pKa1",4.65,40,"From pH and conductivity measurements on Na-salt solutions",,,"D24",,,"1-Oxa-4-azacyclohexane-4-carbodithioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Morpholine-4-carbodithioic-acid","serjeant",,"A",,"Na-salt" +"serjeant2787","CN(C)C(=S)SCC(=O)O","InChI=1S/C5H9NO2S2/c1-6(2)5(9)10-3-4(7)8/h3H2,1-2H3,(H,7,8)","pKa1",3.32,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","J9",,,"3-Thia-5-azahexanoic acid, 5-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2787","CN(C)C(=S)SCC(=O)O","InChI=1S/C5H9NO2S2/c1-6(2)5(9)10-3-4(7)8/h3H2,1-2H3,(H,7,8)","pKa1",3.38,25,"I=0.1(NaClO4), concentration constant","O2","Approximate","J9",,,"3-Thia-5-azahexanoic acid, 5-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant2788","CSC(=S)N(C)CC(=O)O","InChI=1S/C5H9NO2S2/c1-6(3-4(7)8)5(9)10-2/h3H2,1-2H3,(H,7,8)","pKa1",2.93,25,"I=0.1(NaClO4), concentration constant","E3bg","Uncertain","J9",,,"5-Thia-3-azahexanoic acid, 3-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2788","CSC(=S)N(C)CC(=O)O","InChI=1S/C5H9NO2S2/c1-6(3-4(7)8)5(9)10-2/h3H2,1-2H3,(H,7,8)","pKa1",3.04,25,"I=0.1(NaClO4), concentration constant","O2","Uncertain","J9",,,"5-Thia-3-azahexanoic acid, 3-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant2789","CN(C)C(=S)OCC(=O)O","InChI=1S/C5H9NO3S/c1-6(2)5(10)9-3-4(7)8/h3H2,1-2H3,(H,7,8)","pKa1",2.87,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","J9",,,"3-Oxa-5-azahexanoic acid, 5-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2790","CC(=O)N[C@@H](CS)C(=O)O","InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1","pK(SH)",9.52,30,"C=0.005, I=0.3(KCl)","E3bg","Approximate","F42",,,"propanoic acid, 2-acetylamino-3-mercapto-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Cysteine, N-acetyl","serjeant",,"other",, +"serjeant2791","CN(C)C(=O)SCC(=O)O","InChI=1S/C5H9NO3S/c1-6(2)5(9)10-3-4(7)8/h3H2,1-2H3,(H,7,8)","pKa1",3.49,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","J9",,,"3-Thia-5-azahexanoic acid, 5-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2791","CN(C)C(=O)SCC(=O)O","InChI=1S/C5H9NO3S/c1-6(2)5(9)10-3-4(7)8/h3H2,1-2H3,(H,7,8)","pKa1",3.55,25,"I=0.1(NaClO4), concentration constant","O2","Approximate","J9",,,"3-Thia-5-azahexanoic acid, 5-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant2791b","CN(C)CC(O)C(F)(F)F","InChI=1S/C5H10F3NO/c1-9(2)3-4(10)5(6,7)8/h4,10H,3H2,1-2H3","pKa1",12.56,,"Conditions not stated","E3bg","Uncertain","R26",,,"2-Propanol, 1-dimethylamino-3,3,3-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2791c","CN(C)C(=S)NCC(=O)O","InChI=1S/C5H10N2O2S/c1-7(2)5(10)6-3-4(8)9/h3H2,1-2H3,(H,6,10)(H,8,9)","pKa1",3.71,25,"I=0.1(NaClO4), concentration constant","O2","Approximate","J9",,,"3,5-Diazahexanoic acid, 5-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2792","O=C(O)CN(CC(=O)O)CP(=O)(O)O","InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)","pKa2",5.8,30,"I=0.1 (KCl), concentration constants","E3bg","Approximate","O4",,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-phosphonomethyl","serjeant",,"A",, +"serjeant2792","O=C(O)CN(CC(=O)O)CP(=O)(O)O","InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)","pKa3",10.64,30,"I=0.1 (KCl), concentration constants","E3bg","Approximate","O4",,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-phosphonomethyl","serjeant",,"A",, +"serjeant2792","O=C(O)CN(CC(=O)O)CP(=O)(O)O","InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)","pKaH1",2,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","S36",,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-phosphonomethyl","serjeant",,"AH",, +"serjeant2792","O=C(O)CN(CC(=O)O)CP(=O)(O)O","InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)","pKa1",2.25,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","S36",,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-phosphonomethyl","serjeant",,"A",, +"serjeant2792","O=C(O)CN(CC(=O)O)CP(=O)(O)O","InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)","pKa2",5.57,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","S36",,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-phosphonomethyl","serjeant",,"A",, +"serjeant2792","O=C(O)CN(CC(=O)O)CP(=O)(O)O","InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)","pKa3",10.76,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","S36",,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-phosphonomethyl","serjeant",,"A",, +"serjeant2793","CNC(=S)OC(C)C","InChI=1S/C5H11NOS/c1-4(2)7-5(8)6-3/h4H,1-3H3,(H,6,8)","pK(NH)",11.56,20,"C=0.01","E",,"L61",,,"O-Isopropyl methylaminomethanethioate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"O-Isopropyl thiocarbamate, N-methyl","serjeant",,"other",, +"serjeant2794","CC(C)(S)C(N)C(=O)O","InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)","pKa2",8.03,20,"I=0.1(NaClO4), concentration constants","E3bg","Approximate","P33",,,"butanoic acid, 2-amino-3-mercapto-3-methyl-","['manual_inconsistent']",1,"Penicillamine","serjeant",,"A",, +"serjeant2794","CC(C)(S)C(N)C(=O)O","InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)","pKa3",10.68,20,"I=0.1(NaClO4), concentration constants","E3bg","Approximate","P33",,,"butanoic acid, 2-amino-3-mercapto-3-methyl-","['manual_inconsistent']",1,"Penicillamine","serjeant",,"A",, +"serjeant2795","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKaH1",2.17,20,"I=0.15(NaClO4), concentration constants","E3bg","Approximate","H23",,,"butanoic acid, 2-amino-4-methylthio-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"L-Methionine","serjeant",,"AH",, +"serjeant2795","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",9.2,20,"I=0.15(NaClO4), concentration constants","E3bg","Approximate","H23",,,"butanoic acid, 2-amino-4-methylthio-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"L-Methionine","serjeant",,"A",, +"serjeant2795","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKaH1",2.2,,"I=0.15(NaClO4), concentration constants",,"Uncertain","K34",,,"butanoic acid, 2-amino-4-methylthio-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"L-Methionine","serjeant",,"AH",, +"serjeant2795","CSCC[C@H](N)C(=O)O","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1","pKa1",9.2,,"pk1 was determined from infrared measurements in D2O and corrected to the corresponding value in water by subtracting 0.5 pK unit","E3bg/O5","Uncertain","K34",,,"butanoic acid, 2-amino-4-methylthio-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"L-Methionine","serjeant",,"A",,"D2O" +"serjeant2798","CSCCC(N)C(=O)NO","InChI=1S/C5H12N2O2S/c1-10-3-2-4(6)5(8)7-9/h4,9H,2-3,6H2,1H3,(H,7,8)","pKa1",6.6,25,"C=0.02, I=0.1(KCl), mixed constant","E3bg","Uncertain","M66",,,"2-amino-4-methylthio- Butanohydroxamic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","25(?)", +"serjeant2799","NCCSSCC(N)C(=O)O","InChI=1S/C5H12N2O2S2/c6-1-2-10-11-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)","pKa2",8.28,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d","Uncertain","H23",,,"4,5-Dithiaheptanoic, acid, 2,7-diamino-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant2799","NCCSSCC(N)C(=O)O","InChI=1S/C5H12N2O2S2/c6-1-2-10-11-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)","pKa3",9.3,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d","Uncertain","H23",,,"4,5-Dithiaheptanoic, acid, 2,7-diamino-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant2800","CCCCOP(C)(=S)S","InChI=1S/C5H13OPS2/c1-3-4-5-6-7(2,8)9/h3-5H2,1-2H3,(H,8,9)","pKa1",1.73,20,"C=0.005 in 7% ethanol","E3bg","Very uncertain","K6",,,"O-Butyl hydrogen methylphosphonodithioate","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant2801","C[N+](C)(C)CC(=O)NO.[Br-]","InChI=1S/C5H12N2O2.BrH/c1-7(2,3)4-5(8)6-9;/h4H2,1-3H3,(H-,6,8,9);1H","pKa1",6.7,25,"C=0.02, I=0.1(KCl), mixed constant","E3bg","Uncertain","M66",,,"acetohydroxamic acid, 2-trimethylammonio-, bromide-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","25(?)", +"serjeant2802","CCCCOP(C)(O)=S","InChI=1S/C5H13O2PS/c1-3-4-5-7-8(2,6)9/h3-5H2,1-2H3,(H,6,9)","pKa1",1.95,20,"C=0.005 in 7% ethanol, 88% thione tautomer","E3bg","Very uncertain","K6",,,"O-Butyl O-hydrogen methylphosphonothioate","['manual_inconsistent']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant2803","CCCP(O)(=S)OCC","InChI=1S/C5H13O2PS/c1-3-5-8(6,9)7-4-2/h3-5H2,1-2H3,(H,6,9)","pKa1",2,20,"C=0.005 in ethanol, 88% thione tautomer","E3bg","Very uncertain","K6",,,"O-Ethyl O-hydrogen propylphosphonothioate","['manual_inconsistent']",1,,"serjeant",,"A",," ethanol" +"serjeant2804","CC(C)COP(C)(O)=S","InChI=1S/C5H13O2PS/c1-5(2)4-7-8(3,6)9/h5H,4H2,1-3H3,(H,6,9)","pKa1",1.81,20,"C=0.005 in 7% ethanol 84% thione tautomer","E3bg","Very uncertain","K6",,,"O-Isobutyl O-hydrogen methylphosphonothioate","['manual_inconsistent']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant2805","CCCSP(=O)(O)CC","InChI=1S/C5H13O2PS/c1-3-5-9-8(6,7)4-2/h3-5H2,1-2H3,(H,6,7)","pKa1",2.13,20,"C=0.005, mixed constant","E3bg","Uncertain","N28",,,"S-Propyl hydrogen thylphosphonothioate","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant2806","CCN(CC)CP(=O)(O)O","InChI=1S/C5H14NO3P/c1-3-6(4-2)5-10(7,8)9/h3-5H2,1-2H3,(H2,7,8,9)","pKa5",5.79,25,"I=1(KNO3), concentration constants","E3bg","Uncertain","C18",,,"methylphosphonic acid, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2806","CCN(CC)CP(=O)(O)O","InChI=1S/C5H14NO3P/c1-3-6(4-2)5-10(7,8)9/h3-5H2,1-2H3,(H2,7,8,9)","pKa6",12.32,25,"I=1(KNO3), concentration constants","E3bg","Uncertain","C18",,,"methylphosphonic acid, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2808","O=P(O)(O)CN(CCO)CCO","InChI=1S/C5H14NO5P/c7-3-1-6(2-4-8)5-12(9,10)11/h7-8H,1-5H2,(H2,9,10,11)","pKa1",4.98,20,"I=0.1(NaClO4)","E",,"K12",,,"2-Azabutylphosphonic acid, 4-hydroxy-2-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Methylphosphonic acid, N,N-bis (2-hydroxyethyl) amino-","serjeant",,"A",, +"serjeant2808","O=P(O)(O)CN(CCO)CCO","InChI=1S/C5H14NO5P/c7-3-1-6(2-4-8)5-12(9,10)11/h7-8H,1-5H2,(H2,9,10,11)","pKa2",9.46,20,"I=0.1(NaClO4)","E",,"K12",,,"2-Azabutylphosphonic acid, 4-hydroxy-2-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Methylphosphonic acid, N,N-bis (2-hydroxyethyl) amino-","serjeant",,"A",, +"serjeant2809","CCOP(=O)(NS(C)(=O)=O)OCC","InChI=1S/C5H14NO5PS/c1-4-10-12(7,11-5-2)6-13(3,8)9/h4-5H2,1-3H3,(H,6,7)","pKa1",2.36,20,"C=0.005, 7% ethanol, mixed constant","E3bg","Uncertain","G19",,,"O-Diethylphosphoramidate, N-mesyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant2810","O=c1c(O)c(O)c(=O)c(=O)c1=O","InChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8H","pKa1",5.06,25,"I=0.1(NaClO4), mixed constant","E3bg","Uncertain","B14",," Measured constants include hydration equilibria. Values for anhydrous acid cannot be measured. Anhydrous values possibly pK1<2, pk2<4.7","5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Rhodizonic acid","serjeant",,"A",, +"serjeant2810","O=c1c(O)c(O)c(=O)c(=O)c1=O","InChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8H","pKa1",4.1,30,"Obtained from the points of discontinuity in the linear relations observed when the concentration - dependent reduction potential","E","Uncertain","P84",," Measured constants include hydration equilibria. Values for anhydrous acid cannot be measured. Anhydrous values possibly pK1<2, pk2<4.7","5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Rhodizonic acid","serjeant",,"A",, +"serjeant2810","O=c1c(O)c(O)c(=O)c(=O)c1=O","InChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8H","pKa2",4.5,30,"Obtained from the points of discontinuity in the linear relations observed when the concentration - dependent reduction potential","E","Uncertain","P84",," Measured constants include hydration equilibria. Values for anhydrous acid cannot be measured. Anhydrous values possibly pK1<2, pk2<4.7","5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Rhodizonic acid","serjeant",,"A",, +"serjeant2810","O=c1c(O)c(O)c(=O)c(=O)c1=O","InChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8H","pKa1",4.25,"not_stated","C=0.00005, I=0.1(KCl)","O5","Uncertain","P14",," Measured constants include hydration equilibria. Values for anhydrous acid cannot be measured. Anhydrous values possibly pK1<2, pk2<4.7","5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Rhodizonic acid","serjeant",,"A",, +"serjeant2810","O=c1c(O)c(O)c(=O)c(=O)c1=O","InChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8H","pKa2",4.72,"not_stated","C=0.00005, I=0.1(KCl)","O5","Uncertain","P14",," Measured constants include hydration equilibria. Values for anhydrous acid cannot be measured. Anhydrous values possibly pK1<2, pk2<4.7","5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Rhodizonic acid","serjeant",,"A",, +"serjeant2811","CC#CC#CC(=O)O","InChI=1S/C6H4O2/c1-2-3-4-5-6(7)8/h1H3,(H,7,8)","pKa1",1.94,25,"C=0.01, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"2,4-Hexadiynoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2812","O=C1C=C(O)C(=O)C=C1O","InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H","pKa1",2.81,25,"I=1.5(HCl-NaCl), concentration constants","O5","Approximate","B42",,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2812","O=C1C=C(O)C(=O)C=C1O","InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H","pKa2",5.22,25,"I=1.5(HCl-NaCl), concentration constants","O5","Approximate","B42",,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2812","O=C1C=C(O)C(=O)C=C1O","InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H","pKa1",2.73,25,"I=1.5(HCl-NaCl), concentration constants","O5","Approximate","W2",,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2812","O=C1C=C(O)C(=O)C=C1O","InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H","pKa2",5.18,25,"I=1.5(HCl-NaCl), concentration constants","O5","Approximate","W2",,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2813","O=C(O)c1ccc(=O)oc1","InChI=1S/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)","pKa1",3.26,25,,"C2","Approximate","S10",,,"2H-Pyran-5-carboxylic acid, 2-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2814","O=C(O)c1cc(=O)cco1","InChI=1S/C6H4O4/c7-4-1-2-10-5(3-4)6(8)9/h1-3H,(H,8,9)","pKa1",1.5,25,,"C2","Approximate","S10",,,"4H-Pyran-2-carboxylic acid, 4-oxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2815","O=C(O)c1ccoc1C(=O)O","InChI=1S/C6H4O5/c7-5(8)3-1-2-11-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)","pKa1",2.45,,"Conditions not stated","E3bg","Uncertain","O1",,,"2,3-Furandicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2815","O=C(O)c1ccoc1C(=O)O","InChI=1S/C6H4O5/c7-5(8)3-1-2-11-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)","pKa2",7.25,,"Conditions not stated","E3bg","Uncertain","O1",,,"2,3-Furandicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2816","O=C(O)c1coc(C(=O)O)c1","InChI=1S/C6H4O5/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H,7,8)(H,9,10)","pKa1",2.63,,"Conditions not stated","E3bg","Uncertain","O1",,,"2,4-Furandicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2816","O=C(O)c1coc(C(=O)O)c1","InChI=1S/C6H4O5/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H,7,8)(H,9,10)","pKa2",3.77,,"Conditions not stated","E3bg","Uncertain","O1",,,"2,4-Furandicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2817","O=C(O)c1ccc(C(=O)O)o1","InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)","pKa1",2.6,,"Conditions not stated","E3bg","Uncertain","O1",,,"1,5-Furandicarboxylic acid","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant2817","O=C(O)c1ccc(C(=O)O)o1","InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)","pKa2",3.55,,"Conditions not stated","E3bg","Uncertain","O1",,,"1,5-Furandicarboxylic acid","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant2818","O=C(O)c1cocc1C(=O)O","InChI=1S/C6H4O5/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)","pKa1",2.51,,"Conditions not stated","E3bg","Uncertain","O1",,,"3,4-Furandicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2818","O=C(O)c1cocc1C(=O)O","InChI=1S/C6H4O5/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)","pKa2",7.43,,"Conditions not stated","E3bg","Uncertain","O1",,,"3,4-Furandicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2818","O=C(O)c1cocc1C(=O)O","InChI=1S/C6H4O5/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)","pKa1",1.44,25,"C=0.005-0.09","E3bg","Approximate","M11",,,"3,4-Furandicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2818","O=C(O)c1cocc1C(=O)O","InChI=1S/C6H4O5/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)","pKa2",7.84,25,"C=0.005-0.09","E3bg","Approximate","M11",,,"3,4-Furandicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2819","O=C(O)c1occc(=O)c1O","InChI=1S/C6H4O5/c7-3-1-2-11-5(4(3)8)6(9)10/h1-2,8H,(H,9,10)","pKa1",7.67,25,"I=0.14","E3bg","Approximate","T60",,,"4H-Pyran-2-carboxylic acid, 3-hydroxy-4-oxo-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2820","O=C(O)c1cc(=O)c(O)co1","InChI=1S/C6H4O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1-2,8H,(H,9,10)","pKa2",7.29,,"I=0.5(NaCl), mixed constant","E3bg and O5","Approximate","C46",,,"4H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6,"Comenic acid","serjeant",,"A",, +"serjeant2820","O=C(O)c1cc(=O)c(O)co1","InChI=1S/C6H4O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1-2,8H,(H,9,10)","pKa1(CO)",-2.34,25,"In aq.H2SO4 solutions, Ho scale","O6","Uncertain","C47",,,"4H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6,"Comenic acid","serjeant",,"A",,"aq.H2SO4" +"serjeant2820","O=C(O)c1cc(=O)c(O)co1","InChI=1S/C6H4O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1-2,8H,(H,9,10)","pKa2",7.75,25,"I=0.01-0.5(NaCl)","E3bg","Approximate","C47",,,"4H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6,"Comenic acid","serjeant",,"A","25 (assumed)", +"serjeant2820","O=C(O)c1cc(=O)c(O)co1","InChI=1S/C6H4O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1-2,8H,(H,9,10)","pKa2",7.68,25,"Mixed constant","E3bg","Uncertain","E9",,,"4H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6,"Comenic acid","serjeant",,"A","room temp", +"serjeant2821","O=C1C(O)=C(O)C(=O)C(O)=C1O","InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H","pKa1",4.8,30,"Method as for No.2810, Ref.P84","E","Uncertain","P84",,,"1,4-Benzoquinone, 2,3,5,6-tetrahydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2821","O=C1C(O)=C(O)C(=O)C(O)=C1O","InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H","pKa2",6.8,30,"Method as for No.2810, Ref.P84","E","Uncertain","P84",,,"1,4-Benzoquinone, 2,3,5,6-tetrahydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2822","N#Cc1cc2[nH]nnc2nc1N","InChI=1S/C6H4N6/c7-2-3-1-4-6(9-5(3)8)11-12-10-4/h1H,(H3,8,9,10,11,12)","pKaH1",-0.06,20,"C=0.000055","O6","Uncertain","A34",,,"1H-1,2,3-Triazolo[4,5-b]pyridine-6-carbonitrile, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2822","N#Cc1cc2[nH]nnc2nc1N","InChI=1S/C6H4N6/c7-2-3-1-4-6(9-5(3)8)11-12-10-4/h1H,(H3,8,9,10,11,12)","pKa1",6.53,20,"C=0.000055","O5","Approximate","A34",,,"1H-1,2,3-Triazolo[4,5-b]pyridine-6-carbonitrile, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2823","N#CC1C=CC=C1","InChI=1S/C6H5N/c7-5-6-3-1-2-4-6/h1-4,6H","pKa1",9.78,,"Conditions not stated","O5","Uncertain","W10a",,,"2,4-Cyclopentadiene-1-carbonitrile","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2824","c1ccc2[nH]nnc2c1","InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)","pKa2",8.37,20,"I=0.4 (KCl)","E & O5",,"L62",,,"1H-Benzotriazole","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2824","c1ccc2[nH]nnc2c1","InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)","pKa2",8.11,20,"I=0.4 (KCl)","E & O5",,"L62",,,"1H-Benzotriazole","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.994,25,"m=0.0004-0.0008, I=0.01-0.05","O5a","Reliable","F12",," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",10.02,25,"C=0.00004, I=0.1","O1","Approximate","C40","Thermodynamic quantities are derived from the results"," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.97,25,"m=0.04-0.23, I=0.04-0.21","E1a","Approximate","B78",," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.9,30,"m=0.04-0.23, I=0.04-0.21","E1a","Approximate","B78",," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.78,40,"m=0.04-0.23, I=0.04-0.21","E1a","Approximate","B78",," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.66,50,"m=0.04-0.23, I=0.04-0.21","E1a","Approximate","B78",," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.55,60,"m=0.04-0.23, I=0.04-0.21","E1a","Approximate","B78",," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.86,25,"I=0.1 mixed constant","E3d","Approximate","Z4","Thermodynamic quantities are derived from the results"," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.98,25,"C=0.004-0.04","CAL","Approximate","F8",," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.78,25,"I=0.1(KCl)","E3bg","Approximate","E20",," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.8,25,"I=0.1(NaClO4), concentration constant","O5","Approximate","D34","Thermodynamic quantities are also given"," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.98,25,"C=0.0002","O5","Approximate","M19",," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.78,25,"I=0.1, mixed constant","O5","Approximate","M19",," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",10.04,20,"C=0.01","E3bg","Approximate","D31",," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.79,25,"I=0.5(KNO3), mixed constant","E3bg","Approximate","D31",," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.85,,"I=0.027(NaClO4), mixed constant","E3bg","Approximate","M5",," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",10,25,"I=0.027(NaClO4), mixed constant","O5","Uncertain","W12",," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",10.62,25,"I=0.027(NaClO4), mixed constant","O5","Uncertain","W12",," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"D2O" +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pK(excited)",3.62,,"pk of electronically excited singlet state calculated assuming pk=9.99 in ground state","FLU/05","Very uncertain","B25",," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",10.334,5,"C=0.00004, I=0.1","O1","Approximate","C40","Thermodynamic quantities are derived from the results"," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",10.248,10,"C=0.00004, I=0.1","O1","Approximate","C40","Thermodynamic quantities are derived from the results"," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",10.167,15,"C=0.00004, I=0.1","O1","Approximate","C40","Thermodynamic quantities are derived from the results"," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",10.091,20,"C=0.00004, I=0.1","O1","Approximate","C40","Thermodynamic quantities are derived from the results"," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.952,30,"C=0.00004, I=0.1","O1","Approximate","C40","Thermodynamic quantities are derived from the results"," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.853,38,"C=0.00004, I=0.1","O1","Approximate","C40","Thermodynamic quantities are derived from the results"," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.92,20,"I=0.1 mixed constant","E3d","Approximate","Z4","Thermodynamic quantities are derived from the results"," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.8,30,"I=0.1 mixed constant","E3d","Approximate","Z4","Thermodynamic quantities are derived from the results"," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.74,35,"I=0.1 mixed constant","E3d","Approximate","Z4","Thermodynamic quantities are derived from the results"," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.69,40,"I=0.1 mixed constant","E3d","Approximate","Z4","Thermodynamic quantities are derived from the results"," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.64,45,"I=0.1 mixed constant","E3d","Approximate","Z4","Thermodynamic quantities are derived from the results"," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.59,50,"I=0.1 mixed constant","E3d","Approximate","Z4","Thermodynamic quantities are derived from the results"," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.54,55,"I=0.1 mixed constant","E3d","Approximate","Z4","Thermodynamic quantities are derived from the results"," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2825","Oc1ccccc1","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",9.49,60,"I=0.1 mixed constant","E3d","Approximate","Z4","Thermodynamic quantities are derived from the results"," Other values in A11 B96 H32 H33 H51 K40 M128 and W32","Phenol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2826","Oc1ccccc1O","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","pKa1",9.34,30,"C=0.004, I=0.1(NaClO4), mixed constants","E3bg","Approximate","A80",," Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128","1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Catechol","serjeant",,"A",, +"serjeant2826","Oc1ccccc1O","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","pKa2","~12.6",30,"C=0.004, I=0.1(NaClO4), mixed constants","E3bg","Approximate","A80",," Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128","1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Catechol","serjeant",,"A","30 (assumed)", +"serjeant2826","Oc1ccccc1O","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","pKa1",9.37,20,"I=0.1(KNO3), mixed constants","E3bg","Approximate","B31",," Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128","1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Catechol","serjeant",,"A",, +"serjeant2826","Oc1ccccc1O","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","pKa2",13.7,20,"I=0.1(KNO3), mixed constants","E3bg","Uncertain","B31",," Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128","1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Catechol","serjeant",,"A","20 (assumed)", +"serjeant2826","Oc1ccccc1O","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","pKa1",9.43,20,"I=0.1-0.15(NaClO4), mixed constants","E3bg","Approximate","P30",," Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128","1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Catechol","serjeant",,"A",, +"serjeant2826","Oc1ccccc1O","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","pKa2","~13",20,"Dianion oxidizes readily in air","O5","Uncertain","P30",," Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128","1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Catechol","serjeant",,"A","20 (assumed)", +"serjeant2826","Oc1ccccc1O","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","pKa1",9.45,25,"Dianion oxidizes readily in air","E3bg, R3d","Approximate","T38",," Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128","1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Catechol","serjeant",,"A",, +"serjeant2826","Oc1ccccc1O","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","pKa2",12.8,25,"Dianion oxidizes readily in air","E3bg, R3d","Uncertain","T38",," Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128","1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Catechol","serjeant",,"A","25 (assumed)", +"serjeant2826","Oc1ccccc1O","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","pKa1",9.229,25,"C=0.02, I=1.0(KNO3), concentration constants","E3bg","Approximate","T69",," Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128","1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Catechol","serjeant",,"A",, +"serjeant2826","Oc1ccccc1O","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","pKa2",13.05,25,"C=0.02, I=1.0(KNO3), concentration constants","E3bg","Uncertain","T69",," Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128","1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Catechol","serjeant",,"A","25 (assumed)", +"serjeant2826","Oc1ccccc1O","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","pKa1",9.3,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","E20",," Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128","1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Catechol","serjeant",,"A",, +"serjeant2826","Oc1ccccc1O","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","pKa1",9.23,31.5,"I=0.2 (KCl), mixed constant","E3bg","Approximate","S33",," Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128","1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Catechol","serjeant",,"A",, +"serjeant2827","Oc1cccc(O)c1","InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H","pKa1",9.2,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Resorcinol","serjeant",,"A",, +"serjeant2827","Oc1cccc(O)c1","InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H","pKa2",11.27,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Resorcinol","serjeant",,"A",, +"serjeant2827","Oc1cccc(O)c1","InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H","pKa1",9.3,20,"I=0.1(KNO3)","E3bg","Uncertain","B29",,,"1,3-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Resorcinol","serjeant",,"A","20-25", +"serjeant2827","Oc1cccc(O)c1","InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H","pKa2",11.06,20,"I=0.1(KNO3)","E3bg","Uncertain","B29",,,"1,3-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Resorcinol","serjeant",,"A","20-25", +"serjeant2827","Oc1cccc(O)c1","InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H","pKa1",9.32,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","E20",,,"1,3-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Resorcinol","serjeant",,"A",, +"serjeant2828","Oc1ccc(O)cc1","InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H","pKa1",10.01,13,"I=0.1 (KCl), mixed constants","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Hydroquinone","serjeant",,"A",, +"serjeant2828","Oc1ccc(O)cc1","InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H","pKa2",11.66,13,"I=0.1 (KCl), mixed constants","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Hydroquinone","serjeant",,"A",, +"serjeant2828","Oc1ccc(O)cc1","InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H","pKa1",9.91,22,"I=0.1 (KCl), mixed constants","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Hydroquinone","serjeant",,"A",, +"serjeant2828","Oc1ccc(O)cc1","InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H","pKa2",11.56,22,"I=0.1 (KCl), mixed constants","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Hydroquinone","serjeant",,"A",, +"serjeant2828","Oc1ccc(O)cc1","InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H","pKa1",9.91,20,"I=0.1, mixed constants","E3bg","Uncertain","S128",,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Hydroquinone","serjeant",,"A",, +"serjeant2828","Oc1ccc(O)cc1","InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H","pKa2",11.56,20,"I=0.1, mixed constants","E3bg","Uncertain","S128",,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Hydroquinone","serjeant",,"A",, +"serjeant2828","Oc1ccc(O)cc1","InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H","pKa1",9.97,13.2,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Hydroquinone","serjeant",,"A",, +"serjeant2828","Oc1ccc(O)cc1","InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H","pKa2",11.49,13.2,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Hydroquinone","serjeant",,"A",, +"serjeant2828","Oc1ccc(O)cc1","InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H","pKa1",9.91,18.7,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Hydroquinone","serjeant",,"A",, +"serjeant2828","Oc1ccc(O)cc1","InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H","pKa2",11.44,19.6,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Hydroquinone","serjeant",,"A",, +"serjeant2828","Oc1ccc(O)cc1","InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H","pKa1",9.85,25,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Hydroquinone","serjeant",,"A",, +"serjeant2828","Oc1ccc(O)cc1","InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H","pKa2",11.39,25.9,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Hydroquinone","serjeant",,"A",, +"serjeant2828","Oc1ccc(O)cc1","InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H","pKa1",9.82,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","E20",,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Hydroquinone","serjeant",,"A",, +"serjeant2829b","C(\C=C\C#CC)(=O)O","InChI=1S/C6H6O2/c1-2-3-4-5-6(7)8/h4-5H,1H3,(H,7,8)/b5-4+","pKa1",4.2,25,"C=0.005, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"2-Hexen-4-ynoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2830","CC=CC#CC(=O)O","InChI=1S/C6H6O2/c1-2-3-4-5-6(7)8/h2-3H,1H3,(H,7,8)","pKa1",2.67,25,"C=0.005, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"4-Hexen-2-ynoic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2831","C=CC#CCC(=O)O","InChI=1S/C6H6O2/c1-2-3-4-5-6(7)8/h2H,1,5H2,(H,7,8)","pKa1",3.39,25,"C=0.01, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"5-Hexen-3-ynoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2832","Oc1cccc(O)c1O","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","pKa1",9.28,20,"I=0.1, mixed constants","E3bg","Uncertain","S128",,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pyrogallol","serjeant",,"A",, +"serjeant2832","Oc1cccc(O)c1O","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","pKa2",11.34,20,"I=0.1, mixed constants","E3bg","Uncertain","S128",,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pyrogallol","serjeant",,"A",, +"serjeant2832","Oc1cccc(O)c1O","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","pKa1",9.05,20,"I=0.1(KNO3), mixed constants","E3bg","Approximate","B31",,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pyrogallol","serjeant",,"A",, +"serjeant2832","Oc1cccc(O)c1O","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","pKa2",11.19,20,"I=0.1(KNO3), mixed constants","E3bg","Approximate","B31",,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pyrogallol","serjeant",,"A",, +"serjeant2832","Oc1cccc(O)c1O","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","pKa3","~14",20,"I=0.1(KNO3), mixed constants","E3bg","Approximate","B31",,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pyrogallol","serjeant",,"A",, +"serjeant2832","Oc1cccc(O)c1O","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","pKa1",9.12,31.5,"I=0.2(KCl), mixed constant","E3bg","Approximate","S33",,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pyrogallol","serjeant",,"A",, +"serjeant2833","Oc1ccc(O)c(O)c1","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","pKa1",9.08,20,"I=0.1, mixed constants","E3bg","Uncertain","S128",,,"1,2,4-Benzenetriol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2833","Oc1ccc(O)c(O)c1","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","pKa2",11.82,20,"I=0.1, mixed constants","E3bg","Uncertain","S128",,,"1,2,4-Benzenetriol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2834","Oc1cc(O)cc(O)c1","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","pKa1",7.97,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"1,3,5-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Phloroglucinol","serjeant",,"A",, +"serjeant2834","Oc1cc(O)cc(O)c1","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","pKa2",9.23,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"1,3,5-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Phloroglucinol","serjeant",,"A",, +"serjeant2835","Cc1occc(=O)c1O","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","pKaH1",-0.71,25,"in aq. H2SO4, Ho scale","O6","Uncertain","B41",," Variation with I: I = {0.03, 0.25, 0.53, 1.03}, pKa = {7.83, 7.77, 7.73, 7.81}","4H-Pyran-4-one, 3-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",,"H2SO4" +"serjeant2835","Cc1occc(=O)c1O","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","pKa1",8.36,5,"I=0.5(NaCl), concentration constant","E3bg & O5","Approximate","B41",," Variation with I: I = {0.03, 0.25, 0.53, 1.03}, pKa = {7.83, 7.77, 7.73, 7.81}","4H-Pyran-4-one, 3-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2835","Cc1occc(=O)c1O","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","pKaH1",-0.71,25,"in aq. H2SO4, Ho scale","O6","Uncertain","C47",," Variation with I: I = {0.03, 0.25, 0.53, 1.03}, pKa = {7.83, 7.77, 7.73, 7.81}","4H-Pyran-4-one, 3-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",,"H2SO4" +"serjeant2835","Cc1occc(=O)c1O","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","pKa1",8.66,25,"I=0.01-0.5(NaCl)","E3bg, R4","Approximate","C47",," Variation with I: I = {0.03, 0.25, 0.53, 1.03}, pKa = {7.83, 7.77, 7.73, 7.81}","4H-Pyran-4-one, 3-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant2835","Cc1occc(=O)c1O","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","pKa1",7.88,25,"I=0.01-0.5(NaCl)","E3bg","Approximate","M7",," Variation with I: I = {0.03, 0.25, 0.53, 1.03}, pKa = {7.83, 7.77, 7.73, 7.81}","4H-Pyran-4-one, 3-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2837","O=C(O)C1=C(C(=O)O)CC1","InChI=1S/C6H6O4/c7-5(8)3-1-2-4(3)6(9)10/h1-2H2,(H,7,8)(H,9,10)","pKa1",1.12,25,"C=0.05-0.09","E3bg","Approximate","M11",,,"1-Cyclobutene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2837","O=C(O)C1=C(C(=O)O)CC1","InChI=1S/C6H6O4/c7-5(8)3-1-2-4(3)6(9)10/h1-2H2,(H,7,8)(H,9,10)","pKa2",7.63,25,"C=0.05-0.09","E3bg","Approximate","M11",,,"1-Cyclobutene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2839","O=c1c(O)cocc1CO","InChI=1S/C6H6O4/c7-1-4-2-10-3-5(8)6(4)9/h2-3,7-8H,1H2","pKa1",7.75,20,"I=0.1(KNO3)","E3bg","Uncertain","B29",,,"4H-pyran-4-one, 3-hydroxy-5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20-25", +"serjeant2840","Oc1c(O)c(O)c(O)c(O)c1O","InChI=1S/C6H6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-12H","pKa1",9,30,"Obtained from the points of discontinuity in the linear relation observed when the concentration dependent reduction potential is plotted against pH","E","Uncertain","P84",,,"Benzenehexol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2841a","O=C1C[C@@H]([C@@H](O1)C(=O)O)C(=O)O","InChI=1S/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)/t2-,4+/m0/s1","pKa1",2.26,28,"C=0.034","E3bg","Approximate","G8",,,"oxolane-2,3-dicarboxylic acid, 5-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Tetrahydrofuran-2,3-dicarboxylic acid, 5-oxo","serjeant",,"A",, +"serjeant2841a","O=C1C[C@@H]([C@@H](O1)C(=O)O)C(=O)O","InChI=1S/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)/t2-,4+/m0/s1","pKa2",4.5,28,"C=0.034","E3bg","Approximate","G8",,,"oxolane-2,3-dicarboxylic acid, 5-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Tetrahydrofuran-2,3-dicarboxylic acid, 5-oxo","serjeant",,"A",, +"serjeant2841b","O=C1C[C@H]([C@@H](O1)C(=O)O)C(=O)O","InChI=1S/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)/t2-,4-/m1/s1","pKa1",2.13,28,"C=0.037, mixed constants","E3bg","Approximate","G8",,,"oxolane-2,3-dicarboxylic acid, 5-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Tetrahydrofuran-2,3-dicarboxylic acid, 5-oxo","serjeant",,"A","28 (assumed)", +"serjeant2841b","O=C1C[C@H]([C@@H](O1)C(=O)O)C(=O)O","InChI=1S/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)/t2-,4-/m1/s1","pKa2",3.95,28,"C=0.037, mixed constants","E3bg","Approximate","G8",,,"oxolane-2,3-dicarboxylic acid, 5-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Tetrahydrofuran-2,3-dicarboxylic acid, 5-oxo","serjeant",,"A","28 (assumed)", +"serjeant2842","Sc1ccccc1","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",6.615,25,"m=0.0001","O5a","Reliable","D28",," Other values in K57 and K58","Benzenethiol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thiophenol","serjeant",,"A",, +"serjeant2842","Sc1ccccc1","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",6.62,23,"m=0.0001","O5","Approximate","D9",," Other values in K57 and K58","Benzenethiol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thiophenol","serjeant",,"A",, +"serjeant2842","Sc1ccccc1","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","pKa1",6.43,35,"I=1.0","O5","Approximate","M81",," Other values in K57 and K58","Benzenethiol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thiophenol","serjeant",,"A",, +"serjeant2843","O=C(O)C12CC(C1)C2","InChI=1S/C6H8O2/c7-5(8)6-1-4(2-6)3-6/h4H,1-3H2,(H,7,8)","pKa1",4.09,25,"C=0.01","E3dg","Approximate","W28",,,"Bicyclo[1.1.1]pentane-1-carboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2844","CC1=C(O)C(C)C1=O","InChI=1S/C6H8O2/c1-3-5(7)4(2)6(3)8/h3,7H,1-2H3","pKa1",2.8,"not_stated","C=0.1","E3bg","Uncertain","W44",,,"2-Cyclobutenone, 3-hydroxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2845","O=C1CCCCC1=O","InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2","pKa1",10.3,20,"40% enol form","E3bh","Approximate","S52",,,"1,2-Cyclohexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2846","O=C1CCCC(=O)C1","InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2","pKa1",5.25,25,,"E3bh","Approximate","S47",,,"1,3-Cyclohexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2847","O=CC1CCCC1=O","InChI=1S/C6H8O2/c7-4-5-2-1-3-6(5)8/h4-5H,1-3H2","pKa1",5.83,20,"C=0.01","E3bg","Uncertain","S42",,,"cyclopentanecarbaldehyde, 2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2848","CC1CC=C(O)C1=O","InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h3-4,7H,2H2,1H3","pKa1",9.6,20,"100% enol","E3bh","Approximate","S52",,,"2-Cyclopentenone, 2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2849a","C[C@]1([C@@H](C1)C(=O)O)C(=O)O","InChI=1S/C6H8O4/c1-6(5(9)10)2-3(6)4(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)/t3-,6-/m0/s1","pKa1",3.67,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2849a","C[C@]1([C@@H](C1)C(=O)O)C(=O)O","InChI=1S/C6H8O4/c1-6(5(9)10)2-3(6)4(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)/t3-,6-/m0/s1","pKa2",6.47,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2849b","C[C@@]1([C@@H](C1)C(=O)O)C(=O)O","InChI=1S/C6H8O4/c1-6(5(9)10)2-3(6)4(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)/t3-,6+/m0/s1","pKa1",3.93,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2849b","C[C@@]1([C@@H](C1)C(=O)O)C(=O)O","InChI=1S/C6H8O4/c1-6(5(9)10)2-3(6)4(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)/t3-,6+/m0/s1","pKa2",5.3,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2850b","C(\C=C\C=CC)(=O)O","InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2?,5-4+","pKa1(trans-trans)",4.51,25,"C=0.005, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"2,4-Hexadienoic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2850a","C(\C=C/C=CC)(=O)O","InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2?,5-4-","pKa1(cis-cis)",4.49,25,"C=0.005, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"2,4-Hexadienoic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2851","C#CCCCC(=O)O","InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h1H,3-5H2,(H,7,8)","pKa1",4.59,25,"C=0.01, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"5-Hexynoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2852","O=C1CCC(C(=O)O)C1","InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)","pKa1",4.25,20,"C=0.001-0.002","E3bg","Approximate","I4",,,"cyclopentanecarboxylic acid, 3-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2853","CCC1=C(O)COC1=O","InChI=1S/C6H8O3/c1-2-4-5(7)3-9-6(4)8/h7H,2-3H2,1H3","pKa1",4.15,25,"Conditions not stated","C","Reliable","B49",,,"furan-2(5H)-one, 3-ethyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Tetronic acid, 3-ethyl","serjeant",,"A",, +"serjeant2853","CCC1=C(O)COC1=O","InChI=1S/C6H8O3/c1-2-4-5(7)3-9-6(4)8/h7H,2-3H2,1H3","pKa1",4,,"Conditions not stated",,"Uncertain","C45",,,"furan-2(5H)-one, 3-ethyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Tetronic acid, 3-ethyl","serjeant",,"A",, +"serjeant2854","CC1=C(O)C(C)OC1=O","InChI=1S/C6H8O3/c1-3-5(7)4(2)9-6(3)8/h4,7H,1-2H3","pKa1",4,,"Conditions not stated",,"Uncertain","C45",,,"furan-2(5H)-one, 4-hydroxy-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2856a","[C@@H]1([C@H](CC1)C(=O)O)C(=O)O","InChI=1S/C6H8O4/c7-5(8)3-1-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+","pKa1",4.16,25,"C=0.005","E3bg","Approximate","B85",,,"1,2-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2856a","[C@@H]1([C@H](CC1)C(=O)O)C(=O)O","InChI=1S/C6H8O4/c7-5(8)3-1-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+","pKa2",6.23,25,"C=0.005","E3bg","Approximate","B85",,,"1,2-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2856b","[C@@H]1([C@@H](CC1)C(=O)O)C(=O)O","InChI=1S/C6H8O4/c7-5(8)3-1-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-/m1/s1","pKa1",3.94,25,"C=0.005","E3bg","Approximate","B85",,,"1,2-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2856b","[C@@H]1([C@@H](CC1)C(=O)O)C(=O)O","InChI=1S/C6H8O4/c7-5(8)3-1-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-/m1/s1","pKa2",5.55,25,"C=0.005","E3bg","Approximate","B85",,,"1,2-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2857a","[C@H]1(C[C@@H](C1)C(=O)O)C(=O)O","InChI=1S/C6H8O4/c7-5(8)3-1-4(2-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+","pKa1",4.08,25,"C=0.005","E3bg","Approximate","B85",,,"1,3-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2857a","[C@H]1(C[C@@H](C1)C(=O)O)C(=O)O","InChI=1S/C6H8O4/c7-5(8)3-1-4(2-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+","pKa2",5.12,25,"C=0.005","E3bg","Approximate","B85",,,"1,3-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2857b","[C@H]1(C[C@H](C1)C(=O)O)C(=O)O","InChI=1S/C6H8O4/c7-5(8)3-1-4(2-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-","pKa1",4.11,25,"C=0.005","E3bg","Approximate","B85",,,"1,3-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2857b","[C@H]1(C[C@H](C1)C(=O)O)C(=O)O","InChI=1S/C6H8O4/c7-5(8)3-1-4(2-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-","pKa2",5.15,25,"C=0.005","E3bg","Approximate","B85",,,"1,3-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2858b","C(C)OC(=O)/C=C/C(=O)O","InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+","pKa1(H2O trans)",3.396,25,"molality scale, I=0.02-0.1","E1a, R4","Reliable","D2",,,"propenoic acid, 3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2858b","C(C)OC(=O)/C=C/C(=O)O","InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+","pKa1(D2O trans)",3.847,25,"molality scale, I=0.02-0.1","E1a, R4","Reliable","D2",,,"propenoic acid, 3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"D2O" +"serjeant2858a","C(C)OC(=O)\C=C/C(=O)O","InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3-","pKa1(H2O cis)",3.077,25,"molality scale, I=0.02-0.1","E1a, R4","Reliable","D2",,,"propenoic acid, 3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2858a","C(C)OC(=O)\C=C/C(=O)O","InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3-","pKa1(D2O cis)",3.532,25,"molality scale, I=0.02-0.1","E1a, R4","Reliable","D2",,,"propenoic acid, 3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"D2O" +"serjeant2859","CC(=O)C(CC(=O)O)C(=O)O","InChI=1S/C6H8O5/c1-3(7)4(6(10)11)2-5(8)9/h4H,2H2,1H3,(H,8,9)(H,10,11)","pKa1",2.86,25,"I=0.1, concentration constants","E3ag","Approximate","P20",,,"butanedioic acid, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2859","CC(=O)C(CC(=O)O)C(=O)O","InChI=1S/C6H8O5/c1-3(7)4(6(10)11)2-5(8)9/h4H,2H2,1H3,(H,8,9)(H,10,11)","pKa2",4.57,25,"I=0.1, concentration constants","E3ag","Approximate","P20",,,"butanedioic acid, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2860","CC(C)(C(=O)O)C(=O)C(=O)O","InChI=1S/C6H8O5/c1-6(2,5(10)11)3(7)4(8)9/h1-2H3,(H,8,9)(H,10,11)","pKa1",1.77,25,,"E3bg, R3d","Approximate","G12",,,"butanedioic acid, 2,2-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2860","CC(C)(C(=O)O)C(=O)C(=O)O","InChI=1S/C6H8O5/c1-6(2,5(10)11)3(7)4(8)9/h1-2H3,(H,8,9)(H,10,11)","pKa2",4.62,25,,"E3bg, R3d","Approximate","G12",,,"butanedioic acid, 2,2-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2861","O=C1O[C@H]([C@@H](O)CO)C(O)=C1O","InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1","pKa1",4.49,0.4,"I=0.1(KNO3), concentration constants","E3bg","Approximate","K25",,,"l-Ascorbic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2861","O=C1O[C@H]([C@@H](O)CO)C(O)=C1O","InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1","pKa2",12.72,0.4,"I=0.1(KNO3), concentration constants","E3bg","Uncertain","K25",,,"l-Ascorbic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2861","O=C1O[C@H]([C@@H](O)CO)C(O)=C1O","InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1","pKa1",4.04,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","K25",,,"l-Ascorbic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2861","O=C1O[C@H]([C@@H](O)CO)C(O)=C1O","InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1","pKa2",11.34,25,"I=0.1(KNO3), concentration constants","E3bg","Uncertain","K25",,,"l-Ascorbic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2861","O=C1O[C@H]([C@@H](O)CO)C(O)=C1O","InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1","pKa1",4.04,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","K26",,,"l-Ascorbic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2861","O=C1O[C@H]([C@@H](O)CO)C(O)=C1O","InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1","pKa2",11.34,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","K26",,,"l-Ascorbic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2861","O=C1O[C@H]([C@@H](O)CO)C(O)=C1O","InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1","pKa1",3.57,40,"I=0.1(KNO3), concentration constants","E3bg","Approximate","K26",,,"l-Ascorbic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2861","O=C1O[C@H]([C@@H](O)CO)C(O)=C1O","InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1","pKa2",11.98,40,"I=0.1(KNO3), concentration constants","E3bg","Approximate","K26",,,"l-Ascorbic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2861","O=C1O[C@H]([C@@H](O)CO)C(O)=C1O","InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1","pKa1",4.56,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","K26",,,"l-Ascorbic acid","['manual_inconsistent']",1,,"serjeant",,"A",,"D2O" +"serjeant2861","O=C1O[C@H]([C@@H](O)CO)C(O)=C1O","InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1","pKa2",12.22,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","K26",,,"l-Ascorbic acid","['manual_inconsistent']",1,,"serjeant",,"A",,"D2O" +"serjeant2862","CC(O)(CC(=O)C(=O)O)C(=O)O","InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)","pKa1",1.73,25,"I=1.0(NaCl), mixed constants. Determined by titration of mixtures of monomeric pyruvate and dimeric pyruvate of known composition","E3bg","Approximate","T3",,,"pentanedioic acid, 2-hydroxy-2-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2862","CC(O)(CC(=O)C(=O)O)C(=O)O","InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)","pKa2",3.72,25,"I=1.0(NaCl), mixed constants. Determined by titration of mixtures of monomeric pyruvate and dimeric pyruvate of known composition","E3bg","Approximate","T3",,,"pentanedioic acid, 2-hydroxy-2-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2863","O=C(O)CC(CC(=O)O)C(=O)O","InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)","pKa1",3.47,20,"I=0.1(NaClO4), concentration constants","E3bg","Approximate","C9",,,"1,2,3-Propanetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Tricarballylic acid","serjeant",,"A",, +"serjeant2863","O=C(O)CC(CC(=O)O)C(=O)O","InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)","pKa2",4.54,20,"I=0.1(NaClO4), concentration constants","E3bg","Approximate","C9",,,"1,2,3-Propanetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Tricarballylic acid","serjeant",,"A",, +"serjeant2863","O=C(O)CC(CC(=O)O)C(=O)O","InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)","pKa3",5.89,20,"I=0.1(NaClO4), concentration constants","E3bg","Approximate","C9",,,"1,2,3-Propanetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Tricarballylic acid","serjeant",,"A",, +"serjeant2864","O=C(O)CC(C(=O)O)C(O)C(=O)O","InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)","pKa1",3.287,25,,"E3ah, R4","Approximate","H45",,,"1,2,3-Propanetricarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Isocitric acid","serjeant",,"A",, +"serjeant2864","O=C(O)CC(C(=O)O)C(O)C(=O)O","InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)","pKa2",4.714,25,,"E3ah, R4","Approximate","H45",,,"1,2,3-Propanetricarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Isocitric acid","serjeant",,"A",, +"serjeant2864","O=C(O)CC(C(=O)O)C(O)C(=O)O","InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)","pKa3",6.396,25,,"E3ah, R4","Approximate","H45",,,"1,2,3-Propanetricarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Isocitric acid","serjeant",,"A",, +"serjeant2865","O=C(O)CC(O)(CC(=O)O)C(=O)O","InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)","pKa1",2.96,20,"I=0.1(NaClO4)","E3bg","Approximate","T41",,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Citric acid","serjeant",,"A",, +"serjeant2865","O=C(O)CC(O)(CC(=O)O)C(=O)O","InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)","pKa2",4.38,20,"I=0.1(NaClO4)","E3bg","Approximate","T41",,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Citric acid","serjeant",,"A",, +"serjeant2865","O=C(O)CC(O)(CC(=O)O)C(=O)O","InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)","pKa3",5.68,20,"I=0.1(NaClO4)","E3bg","Approximate","T41",,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Citric acid","serjeant",,"A",, +"serjeant2865","O=C(O)CC(O)(CC(=O)O)C(=O)O","InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)","pKa1",2.63,25,"I=1.0(KNO3), concentration constants","E3bg","Approximate","R4",,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Citric acid","serjeant",,"A","25 (assumed)", +"serjeant2865","O=C(O)CC(O)(CC(=O)O)C(=O)O","InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)","pKa2",4.11,25,"I=1.0(KNO3), concentration constants","E3bg","Approximate","R4",,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Citric acid","serjeant",,"A","25 (assumed)", +"serjeant2865","O=C(O)CC(O)(CC(=O)O)C(=O)O","InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)","pKa3",5.34,25,"I=1.0(KNO3), concentration constants","E3bg","Approximate","R4",,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Citric acid","serjeant",,"A","25 (assumed)", +"serjeant2865","O=C(O)CC(O)(CC(=O)O)C(=O)O","InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)","pKa1",2.87,20,"I=0.1(NaClO4), concentration constants","E3bg, R3f","Approximate","C9",,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Citric acid","serjeant",,"A",, +"serjeant2865","O=C(O)CC(O)(CC(=O)O)C(=O)O","InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)","pKa2",4.35,20,"I=0.1(NaClO4), concentration constants","E3bg, R3f","Approximate","C9",,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Citric acid","serjeant",,"A",, +"serjeant2865","O=C(O)CC(O)(CC(=O)O)C(=O)O","InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)","pKa3",5.68,20,"I=0.1(NaClO4), concentration constants","E3bg, R3f","Approximate","C9",,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Citric acid","serjeant",,"A",, +"serjeant2865","O=C(O)CC(O)(CC(=O)O)C(=O)O","InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)","pKa1",3.44,25,"C=0.02, I=0.11, concentration constants pH of 0.01M DC1 in 0.1M NaCl taken as, 1.7","E3bg","Uncertain","L38",,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Citric acid","serjeant",,"A",,"D2O" +"serjeant2865","O=C(O)CC(O)(CC(=O)O)C(=O)O","InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)","pKa2",5.02,25,"C=0.02, I=0.11, concentration constants pH of 0.01M DC1 in 0.1M NaCl taken as, 1.7","E3bg","Uncertain","L38",,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Citric acid","serjeant",,"A",,"D2O" +"serjeant2865","O=C(O)CC(O)(CC(=O)O)C(=O)O","InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)","pKa3",6.55,25,"C=0.02, I=0.11, concentration constants pH of 0.01M DC1 in 0.1M NaCl taken as, 1.7","E3bg","Uncertain","L38",,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Citric acid","serjeant",,"A",,"D2O" +"serjeant2870","O=C1CCCCC1","InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2","pKa1(enol)",11.3,25,,"KIN","Uncertain","B55",,,"Cyclohexanone","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2870","O=C1CCCCC1","InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2","pKa1(keto)",16.7,25,,"KIN","Uncertain","B55",,,"Cyclohexanone","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2871","CCC(=O)CC(C)=O","InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3","pKaH1",9.63,5,"C=0.0005, 0.5-1% ethanol. Apparent pK for keto-enol - mixture","O5","Approximate","C4","Thermodynamic quantities for the keto and enol forms are derived from the results",,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",,"0.5-1% ethanol." +"serjeant2871","CCC(=O)CC(C)=O","InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3","pKaH1",9.38,25,"C=0.0005, 0.5-1% ethanol. Apparent pK for keto-enol - mixture",,,"C5",,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",,"0.5-1% ethanol." +"serjeant2871","CCC(=O)CC(C)=O","InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3","pKaH1",9.28,45,"C=0.0005, 0.5-1% ethanol. Apparent pK for keto-enol - mixture",,,"C4","Thermodynamic quantities for the keto and enol forms are derived from the results",,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",,"0.5-1% ethanol." +"serjeant2871","CCC(=O)CC(C)=O","InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3","pKaH1(enol)",8.49,25,"Calculated using absorbance data",,"Uncertain","C5",,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2871","CCC(=O)CC(C)=O","InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3","pKaH1(keto)",9.32,25,"Calculated using absorbance data",,"Uncertain","C5",,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2871","CCC(=O)CC(C)=O","InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3","pKaH1",9.36,20,"C=0.01","E3bg & O5","Approximate","R52",,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2872","CC(=O)CCC(C)=O","InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3","pKa1",18.7,,,"KIN","Uncertain","B47",,,"2,5-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2873a","C(\C=C/CCC)(=O)O","InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4-","pKa1",4.63,25,,"E3bg","Approximate","M10",,,"2-Hexenoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2873b","C(\C=C\CCC)(=O)O","InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+","pKa2",4.75,25,,"E3bg","Approximate","M10",,,"2-Hexenoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2874","CC(=O)C(C)C(C)=O","InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3","pKa1",10.95,15,"C=0.01","E3bg","Approximate","L3a","Thermodynamic quantities are derived from the results",,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2874","CC(=O)C(C)C(C)=O","InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3","pKa1",10.87,25,"C=0.01","E3bg","Approximate","L3a","Thermodynamic quantities are derived from the results",,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2874","CC(=O)C(C)C(C)=O","InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3","pKa1",10.8,35,"C=0.01","E3bg","Approximate","L3a","Thermodynamic quantities are derived from the results",,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2874","CC(=O)C(C)C(C)=O","InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3","pKa1",10.74,45,"C=0.01","E3bg","Approximate","L3a","Thermodynamic quantities are derived from the results",,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2874","CC(=O)C(C)C(C)=O","InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3","pKa1",10.7,20,"C=0.01","E3bg & O5","Approximate","R52",,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2874","CC(=O)C(C)C(C)=O","InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3","pKa1",11.06,20,"C=0.008-0.023","E3bg","Uncertain","S42",,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2874","CC(=O)C(C)C(C)=O","InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3","pKa1(H2O enol)",9.16,25,"I=0.2","KIN","Uncertain","D1",,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2874","CC(=O)C(C)C(C)=O","InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3","pKa1(D2O enol)",9.82,25,"I=0.2","KIN","Uncertain","D1",,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"D2O" +"serjeant2875","O=C(O)C1(O)CCCC1","InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)","pKa1",4.155,25,"I=0.1(NaClO4), concentration constant","E3ag","Approximate","P81",,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2875","O=C(O)C1(O)CCCC1","InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)","pKa1",3.97,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","P77",,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2875","O=C(O)C1(O)CCCC1","InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)","pKa1",4.041,25,"I=0.1(NaClO4), concentration constant +I=2.00","E3ag","Approximate","P81",,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2875","O=C(O)C1(O)CCCC1","InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)","pKa1",3.924,25,"I=0.1(NaClO4), concentration constant +I=1.00","E3ag","Approximate","P81",,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2875","O=C(O)C1(O)CCCC1","InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)","pKa1",3.9,25,"I=0.1(NaClO4), concentration constant +I=0.50","E3ag","Approximate","P81",,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2875","O=C(O)C1(O)CCCC1","InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)","pKa1",3.928,25,"I=0.1(NaClO4), concentration constant +I=0.20","E3ag","Approximate","P81",,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2875","O=C(O)C1(O)CCCC1","InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)","pKa1",3.967,25,"I=0.1(NaClO4), concentration constant +I=0.10","E3ag","Approximate","P81",,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2875","O=C(O)C1(O)CCCC1","InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)","pKa1",4.005,25,"I=0.1(NaClO4), concentration constant +I=0.05","E3ag","Approximate","P81",,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2875","O=C(O)C1(O)CCCC1","InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)","pKa1",4.05,25,"I=0.1(NaClO4), concentration constant +I=0.02","E3ag","Approximate","P81",,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2875","O=C(O)C1(O)CCCC1","InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)","pKa1",4.076,25,"I=0.1(NaClO4), concentration constant +I=0.01","E3ag","Approximate","P81",,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2876","CCOC(=O)CC(C)=O","InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3","pKa1",10.64,25.7,,"O5","Uncertain","R53",,,"Ethyl 3-oxobutanoate","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethyl acetoacetate","serjeant",,"A",, +"serjeant2876","CCOC(=O)CC(C)=O","InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3","pKa1",10.68,25,"C=0.003","E3bg","Approximate","E1l",,,"Ethyl 3-oxobutanoate","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethyl acetoacetate","serjeant",,"A",, +"serjeant2876","CCOC(=O)CC(C)=O","InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3","pKa1",10.49,20,"C=0.02","E3bg","Uncertain","S42",,,"Ethyl 3-oxobutanoate","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethyl acetoacetate","serjeant",,"A",, +"serjeant2876","CCOC(=O)CC(C)=O","InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3","pKa1",10.7,,"C=0.02","KIN","Uncertain","B47",,,"Ethyl 3-oxobutanoate","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Ethyl acetoacetate","serjeant",,"A",, +"serjeant2877","CC(=O)CCCC(=O)O","InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)","pKa1",4.8,25,,"E3bg","Uncertain","C57",,,"hexanoic acid, 5-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2878","O=C(O)C1CCCCO1","InChI=1S/C6H10O3/c7-6(8)5-3-1-2-4-9-5/h5H,1-4H2,(H,7,8)","pKa1",3.8,20,,"E3bg","Approximate","D55",,,"Tetrahydropyran-2-carboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2879","CC(C(=O)O)C(C)C(=O)O","InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)","pKa1(DL)",3.92,25,"C=0.0005-0.0013","E3bg, R3d","Approximate","D41",,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2879","CC(C(=O)O)C(C)C(=O)O","InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)","pKa2(DL)",6,25,"C=0.0005-0.0013","E3bg, R3d","Approximate","D41",,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2879","CC(C(=O)O)C(C)C(=O)O","InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)","pKa1(meso)",3.77,25,"C=0.0006-0.0015","E3bg, R3d","Approximate","D41",,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant2879","CC(C(=O)O)C(C)C(=O)O","InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)","pKa2(meso)",5.36,25,"C=0.0006-0.0015","E3bg, R3d","Approximate","D41",,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant2879","CC(C(=O)O)C(C)C(=O)O","InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)","pKa1(DL)",3.82,25,"m=0.01","E1ch, R3d","Reliable","P88",,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2879","CC(C(=O)O)C(C)C(=O)O","InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)","pKa2(DL)",5.93,25,"m=0.01","E1ch, R3d","Reliable","P88",,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2879","CC(C(=O)O)C(C)C(=O)O","InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)","pKa1(meso)",3.67,25,"Equation relating pK to temperature is given together with thermodynamic quantities","E1ch, R3d","Reliable","P88",,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant2879","CC(C(=O)O)C(C)C(=O)O","InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)","pKa2(meso)",5.3,25,"Equation relating pK to temperature is given together with thermodynamic quantities","E1ch, R3d","Reliable","P88",,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant2880","O=C(O)CCCCC(=O)O","InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa1",4.42,20,"C=0.005","E3bg/R3a","Approximate","D43","Values in mixed solvents are also given",,"Hexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Adipic acid","serjeant",,"A",, +"serjeant2880","O=C(O)CCCCC(=O)O","InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa2",5.41,20,"C=0.005","E3bg/R3a","Approximate","D43","Values in mixed solvents are also given",,"Hexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Adipic acid","serjeant",,"A",, +"serjeant2880","O=C(O)CCCCC(=O)O","InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa1",4.44,25,"C=0.005, I=0.035","O3, R3d","Approximate","J19",,,"Hexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Adipic acid","serjeant",,"A",, +"serjeant2880","O=C(O)CCCCC(=O)O","InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa2",5.44,25,"C=0.005, I=0.035","O3, R3d","Approximate","J19",,,"Hexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Adipic acid","serjeant",,"A",, +"serjeant2880","O=C(O)CCCCC(=O)O","InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa1",4.28,25,"I=0.1(NaClO4), concentration constant","E3bg, R3c","Uncertain","Y12",,,"Hexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Adipic acid","serjeant",,"A",, +"serjeant2880","O=C(O)CCCCC(=O)O","InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa2",5,25,"I=0.1(NaClO4), concentration constant","E3bg, R3c","Uncertain","Y12",,,"Hexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Adipic acid","serjeant",,"A",, +"serjeant2880","O=C(O)CCCCC(=O)O","InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa1",4.42,25,"C=0.0005","E3bg, R3d","Uncertain","H52",,,"Hexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Adipic acid","serjeant",,"A","25-30", +"serjeant2880","O=C(O)CCCCC(=O)O","InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa2",5.41,25,"C=0.0005","E3bg, R3d","Uncertain","H52",,,"Hexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Adipic acid","serjeant",,"A","25-30", +"serjeant2880","O=C(O)CCCCC(=O)O","InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa1",4.42,20,"Recalculated from data of J.C. Speakman, J. Chem. Soc., 1940, 855",,"Approximate","L59",,,"Hexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Adipic acid","serjeant",,"A",, +"serjeant2880","O=C(O)CCCCC(=O)O","InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa2",5.43,20,"Recalculated from data of J.C. Speakman, J. Chem. Soc., 1940, 855",,"Approximate","L59",,,"Hexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Adipic acid","serjeant",,"A",, +"serjeant2880","O=C(O)CCCCC(=O)O","InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa1",4.44,25,"I=0.1(KNO3)","E3bg","Approximate","N32",,,"Hexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Adipic acid","serjeant",,"A",, +"serjeant2880","O=C(O)CCCCC(=O)O","InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa2",5.45,25,"I=0.1(KNO3)","E3bg","Approximate","N32",,,"Hexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Adipic acid","serjeant",,"A",, +"serjeant2881","CC(CCC(=O)O)C(=O)O","InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)","pKa1",4.36,25,"C=0.005, I=0.035","O3, R3d","Approximate","J19",,,"pentanedioic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2881","CC(CCC(=O)O)C(=O)O","InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)","pKa2",5.37,25,"C=0.005, I=0.035","O3, R3d","Approximate","J19",,,"pentanedioic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2882","CC(CC(=O)O)CC(=O)O","InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)","pKa1",4.35,25,"C=0.00125, mixed constants","E3bg, R3c","Approximate","B146",,,"pentanedioic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2882","CC(CC(=O)O)CC(=O)O","InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)","pKa2",5.44,25,"C=0.00125, mixed constants","E3bg, R3c","Approximate","B146",,,"pentanedioic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2882","CC(CC(=O)O)CC(=O)O","InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)","pKa1",4.27,25,"C=0.005, I=0.035","O3, R3d","Approximate","J19",,,"pentanedioic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2882","CC(CC(=O)O)CC(=O)O","InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)","pKa2",5.37,25,"C=0.005, I=0.035","O3, R3d","Approximate","J19",,,"pentanedioic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2883","CCC(C)(C(=O)O)C(=O)O","InChI=1S/C6H10O4/c1-3-6(2,4(7)8)5(9)10/h3H2,1-2H3,(H,7,8)(H,9,10)","pKa1",2.2,20,"C=0.005 +Values are also given in mixed solvents","E3bg, R3d","Uncertain","D44",,,"propanedioic acid, 2-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2883","CCC(C)(C(=O)O)C(=O)O","InChI=1S/C6H10O4/c1-3-6(2,4(7)8)5(9)10/h3H2,1-2H3,(H,7,8)(H,9,10)","pKa2",6.55,20,"C=0.005 +Values are also given in mixed solvents","E3bg, R3d","Approximate","D44",,,"propanedioic acid, 2-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant2884","CC(C)C(C(=O)O)C(=O)O","InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)","pKa1",2.92,25,"C=0.01","E3bg","Approximate","G23",,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2884","CC(C)C(C(=O)O)C(=O)O","InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)","pKa2",5.88,25,"C=0.01","E3bg","Approximate","G23",,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2884","CC(C)C(C(=O)O)C(=O)O","InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)","pKa1",3.43,25,"C=0.01","E3bg","Approximate","G23",,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant2884","CC(C)C(C(=O)O)C(=O)O","InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)","pKa2",6.36,25,"C=0.01","E3bg","Approximate","G23",,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant2884","CC(C)C(C(=O)O)C(=O)O","InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)","pKa1",2.94,25,"C=0.01","E3bg","Uncertain","W40",,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2884","CC(C)C(C(=O)O)C(=O)O","InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)","pKa2",5.88,25,"C=0.01","E3bg","Uncertain","W40",,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2885","CCCC(C(=O)O)C(=O)O","InChI=1S/C6H10O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)","pKa1",3,25,"C=0.01","E3bg","Uncertain","W40",,,"propanedioic acid, propyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2885","CCCC(C(=O)O)C(=O)O","InChI=1S/C6H10O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)","pKa2",5.84,25,"C=0.01","E3bg","Uncertain","W40",,,"propanedioic acid, propyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2886","CC(C)(OCC(=O)O)C(=O)O","InChI=1S/C6H10O5/c1-6(2,5(9)10)11-3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)","pKa1",3.44,25,"C<0.001","E3bg","Approximate","S93",,,"3-Oxapentanedioic acid, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.5", +"serjeant2886","CC(C)(OCC(=O)O)C(=O)O","InChI=1S/C6H10O5/c1-6(2,5(9)10)11-3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)","pKa2",4.87,25,"C<0.001","E3bg","Approximate","S93",,,"3-Oxapentanedioic acid, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.5", +"serjeant2887","CC(OC(C)C(=O)O)C(=O)O","InChI=1S/C6H10O5/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)","pKa1(meso)",3.15,25,"C<0.001","E3bg","Approximate","S93",,,"3-Oxapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"2,2'-Oxydipropionic acid","serjeant",,"A","25+0.5", +"serjeant2887","CC(OC(C)C(=O)O)C(=O)O","InChI=1S/C6H10O5/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)","pKa2(meso)",5.245,25,"C<0.001","E3bg","Approximate","S93",,,"3-Oxapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"2,2'-Oxydipropionic acid","serjeant",,"A","25+0.5", +"serjeant2887","CC(OC(C)C(=O)O)C(=O)O","InChI=1S/C6H10O5/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)","pKa1(DL)",3.09,25,"C<0.001","E3bg","Approximate","S93",,,"3-Oxapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"2,2'-Oxydipropionic acid","serjeant",,"A","25+0.5", +"serjeant2887","CC(OC(C)C(=O)O)C(=O)O","InChI=1S/C6H10O5/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)","pKa2(DL)",4.6,25,"C<0.001","E3bg","Approximate","S93",,,"3-Oxapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"2,2'-Oxydipropionic acid","serjeant",,"A","25+0.5", +"serjeant2888","CCCC(O)(C(=O)O)C(=O)O","InChI=1S/C6H10O5/c1-2-3-6(11,4(7)8)5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)","pKa1",2.54,,,,,"G37",,,"propanedioic acid, 2-hydroxy-2-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2888","CCCC(O)(C(=O)O)C(=O)O","InChI=1S/C6H10O5/c1-2-3-6(11,4(7)8)5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)","pKa2",4.64,,,,,"G37",,,"propanedioic acid, 2-hydroxy-2-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2889","O=C(O)COCCOCC(=O)O","InChI=1S/C6H10O6/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa1",3.15,20,"I=0.1(NaClO4), mixed constants","E3bg","Uncertain","O21",,,"3,6-Dioxaoctanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Ethylenedioxydiacetic acid","serjeant",,"A",, +"serjeant2889","O=C(O)COCCOCC(=O)O","InChI=1S/C6H10O6/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa2",3.97,20,"I=0.1(NaClO4), mixed constants","E3bg","Uncertain","O21",,,"3,6-Dioxaoctanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Ethylenedioxydiacetic acid","serjeant",,"A",, +"serjeant2890","O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O","InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-","pKa1",3.08,25,"I=1.0(NaNO3), concentration constants","E3bg","Uncertain","B107",,,"Galactosaccharic acid","['cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Mucic acid","serjeant",,"A",, +"serjeant2890","O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O","InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-","pKa2",3.63,25,"I=1.0(NaNO3), concentration constants","E3bg","Uncertain","B107",,,"Galactosaccharic acid","['cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Mucic acid","serjeant",,"A",, +"serjeant2890","O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O","InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-","pKa1",3.29,,"I=1.0(NaNO3), concentration constants","E3",,"M26",,,"Galactosaccharic acid","['cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Mucic acid","serjeant",,"A",, +"serjeant2890","O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O","InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-","pKa2",4.41,,"I=1.0(NaNO3), concentration constants","E3",,"M26",,,"Galactosaccharic acid","['cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Mucic acid","serjeant",,"A",, +"serjeant2891","O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O","InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3+,4+/m1/s1","pKa1",3.26,23,"I=0.01-0.03, mixed constants","E3","Uncertain","M21",,,"D-Idosaccharic acid","['manual_no_smiles']",1,,"serjeant",,"A","23+2", +"serjeant2891","O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O","InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3+,4+/m1/s1","pKa2",4.13,23,"I=0.01-0.03, mixed constants","E3","Uncertain","M21",,,"D-Idosaccharic acid","['manual_no_smiles']",1,,"serjeant",,"A","23+2", +"serjeant2893","O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O","InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1","pKa1",3.01,,,"E3",,"M26",,,"D-Saccharic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2893","O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O","InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1","pKa2",3.94,,,"E3",,"M26",,,"D-Saccharic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2896","CCC(C)(C)C(=O)O","InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)","pKa1",4.93,25,,"CAL","Uncertain","C54",,,"butanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2897","CCCCCC(=O)O","InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)","pKa1",4.8,25,"I=0.01 (KCl)","E3bg","Uncertain","C57",,,"Hexanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2897","CCCCCC(=O)O","InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)","pKa1",4.85,"not_stated","I=0.01 (KCl)","E3bg","Uncertain","C21",,,"Hexanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2898","CCCC(C)C(=O)O","InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)","pKa1",4.742,10,,"E3bg","Approximate","C54",,,"pentanoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2898","CCCC(C)C(=O)O","InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)","pKa1",4.782,25,,"E3bg","Approximate","C54",,,"pentanoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2898","CCCC(C)C(=O)O","InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)","pKa1",4.877,40,,"E3bg","Approximate","C54",,,"pentanoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2899","CCC(C)CC(=O)O","InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)","pKa1",4.752,10,,"E3bg","Approximate","C54",,,"pentanoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2899","CCC(C)CC(=O)O","InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)","pKa1",4.766,25,,"E3bg","Approximate","C54",,,"pentanoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2899","CCC(C)CC(=O)O","InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)","pKa1",4.821,40,,"E3bg","Approximate","C54",,,"pentanoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2900","O=CC[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1","pKa1",12.89,10,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"glucose, 2-deoxy-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2900","O=CC[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1","pKa1",12.52,25,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"glucose, 2-deoxy-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2900","O=CC[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1","pKa1",12.28,40,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"glucose, 2-deoxy-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2900","O=CC[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1","pKa1",12.51,25,"C=0.01","CAL","Approximate","I34","Thermodynamic quantities are also given",,"glucose, 2-deoxy-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2901","O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1","pKa1",12.53,10,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"Fructose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2901","O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1","pKa1",12.03,25,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"Fructose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2901","O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1","pKa1",12.27,25,"C=0.01","CAL","Approximate","I34",,,"Fructose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2902","O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO","InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1","pKa1",12.82,10,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"Galactose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2902","O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO","InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1","pKa1",12.35,25,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"Galactose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2902","O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO","InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1","pKa1",12.48,25,"C=0.01","CAL","Approximate","I34","Thermodynamic quantities are also given",,"Galactose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2903","O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1","pKa1",12.46,25,,"CAL","Approximate","I34","Thermodynamic quantities are also given",,"Glucose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2903","O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1","pKa1",12.72,10,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"Glucose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2903","O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1","pKa1",12.28,25,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"Glucose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2903","O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1","pKa1",12.38,25,"C=0.2-0.8","C3","Approximate","B174",,,"Glucose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2903","O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1","pKa1",12.34,25,"C=0.2-0.8","E3c","Uncertain","B174",,,"Glucose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2903","O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1","pKa1",11.8,45,"C=0.2-0.8","E3c","Uncertain","B174",,,"Glucose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2904","O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1","pKa1",12.45,10,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"Mannose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2904","O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1","pKa1",12.08,25,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"Mannose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2904","O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1","pKa1",11.81,40,"C=0.01","CAL","Approximate","C53","Thermodynamic quantities are also given",,"Mannose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2904","O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1","pKa1",12.08,25,"C=0.01","CAL","Approximate","I34","Thermodynamic quantities are also given",,"Mannose","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant2905","O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1","pKa1",3.76,17,,"E",,"L60",,,"D-gluconic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2906","OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1","pKa1",13.29,25,,"KIN","Uncertain","M126",,,"D-Mannitol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2907","OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO","InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1","pKa1",13,60,,"KIN","Uncertain","R58",,,"Sorbitol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2908","CCCCCCS","InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3","pKa1",10.3,25,"Mixed constant","SOL","Uncertain","D4",,,"Hexanethiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2909","Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl","InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H","pKa1",4.5,"not_stated",,"O5","Uncertain","P9",,,"phenol, pentachloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2910","Oc1c(F)c(F)c(F)c(F)c1F","InChI=1S/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H","pKa1",5.53,25,"Mixed constant","E3d","Uncertain","B79",,,"phenol, pentafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2910","Oc1c(F)c(F)c(F)c(F)c1F","InChI=1S/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H","pKa1",5.2,"not_stated","Mixed constant","O5","Uncertain","P9",,,"phenol, pentafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2911","O=C1C=C(F)C(=O)C(F)=C1F","InChI=1S/C6HF3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1H","pKa1",1.73,25,"Mixed constant","O5","Approximate","W2",,,"1,4-Benzoquinone, 2,3,6-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2912","O=C1C(O)=C(Cl)C(=O)C(Cl)=C1Cl","InChI=1S/C6HCl3O3/c7-1-2(8)5(11)6(12)3(9)4(1)10/h12H","pKaH1",-8.8,25,"In aq.H2SO4, H o scale","O6","Uncertain","B41",,,"1,4-Benzoquinone, 3,5,6-trichloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH","25+0.2","H2SO4" +"serjeant2912","O=C1C(O)=C(Cl)C(=O)C(Cl)=C1Cl","InChI=1S/C6HCl3O3/c7-1-2(8)5(11)6(12)3(9)4(1)10/h12H","pKa1",1.05,25,"I=0.5(NaCl), concentration constant","E3bg","Uncertain","B41",,,"1,4-Benzoquinone, 3,5,6-trichloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.2", +"serjeant2912","O=C1C(O)=C(Cl)C(=O)C(Cl)=C1Cl","InChI=1S/C6HCl3O3/c7-1-2(8)5(11)6(12)3(9)4(1)10/h12H","pKa1",1.09,25,"Mixed constant","O5","Approximate","W2",,,"1,4-Benzoquinone, 3,5,6-trichloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2913","O=C1C(O)=C(Br)C(=O)C(Br)=C1Br","InChI=1S/C6HBr3O3/c7-1-2(8)5(11)6(12)3(9)4(1)10/h12H","pKa1",1.1,25,"Mixed constant","O5","Approximate","W2",,,"1,4-Benzoquinone, 3,5,6-tribromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2914","Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl","InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H","pKa1",5.8,25,"C=0.00015, I=0.1(KCl)","O5, E3bg","Approximate","M70",,,"1,2-Benzenediol, tetrachloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2914","Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl","InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H","pKa2",10.1,25,"C=0.00015, I=0.1(KCl)","O5, E3bg","Approximate","M70",,,"1,2-Benzenediol, tetrachloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2915","O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl","InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H","pKa1",0.66,25,"I=0.5(NaCl-Hcl), concentration constants","O5","Approximate","B40",,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Chloranilic acid","serjeant",,"A",, +"serjeant2915","O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl","InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H","pKa2",2.37,25,"I=0.5(NaCl-Hcl), concentration constants","O5","Approximate","B40",,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Chloranilic acid","serjeant",,"A",, +"serjeant2915","O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl","InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H","pKa1",0.76,25,"I=0.5(NaClO4), concentration constants","O5","Approximate","K43",,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Chloranilic acid","serjeant",,"A",, +"serjeant2915","O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl","InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H","pKa2",2.58,25,"I=0.5(NaClO4), concentration constants","O5","Approximate","K43",,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Chloranilic acid","serjeant",,"A",, +"serjeant2915","O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl","InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H","pKa1",0.97,25,"I=2.0(NaClO4)","O5","Approximate","K43",,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Chloranilic acid","serjeant",,"A","25 (assumed)", +"serjeant2915","O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl","InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H","pKa2",2.55,25,"I=2.0(NaClO4)","O5","Approximate","K43",,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Chloranilic acid","serjeant",,"A","25 (assumed)", +"serjeant2915","O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl","InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H","pKa1",1,25,"C=0.00003, I=1.0(NaClO4), mixed constants","O5","Uncertain","B86",,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Chloranilic acid","serjeant",,"A",, +"serjeant2915","O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl","InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H","pKa2",2.64,25,"C=0.00003, I=1.0(NaClO4), mixed constants","O5","Approximate","B86",,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Chloranilic acid","serjeant",,"A","25 (assumed)", +"serjeant2915","O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl","InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H","pKa1",0.81,25,"I=0.15, concentration constants","O6","Uncertain","C1",,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Chloranilic acid","serjeant",,"A",, +"serjeant2915","O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl","InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H","pKa2",2.72,25,"I=0.15, concentration constants","O6","Uncertain","C1",,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Chloranilic acid","serjeant",,"A",, +"serjeant2915","O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl","InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H","pKa1",0.56,20,"C=0.00002, I=0.1, concentration constants","O5","Uncertain","N21",,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Chloranilic acid","serjeant",,"A",, +"serjeant2915","O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl","InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H","pKa2",2.97,20,"C=0.00002, I=0.1, concentration constants","O5","Approximate","N21",,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Chloranilic acid","serjeant",,"A","20 (assumed)", +"serjeant2915","O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl","InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H","pKa1",0.73,25,"C=0.00002, I=0.1, concentration constants","O5","Uncertain","W2",,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Chloranilic acid","serjeant",,"A",, +"serjeant2915","O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl","InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H","pKa2",3.08,25,"C=0.00002, I=0.1, concentration constants","O5","Uncertain","W2",,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Chloranilic acid","serjeant",,"A",, +"serjeant2915","O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl","InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H","pKa2",2.75,25,"I=0.37(NaClO4)","O5","Uncertain","L13",,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Chloranilic acid","serjeant",,"A",, +"serjeant2916","O=C1C(O)=C(Br)C(=O)C(O)=C1Br","InChI=1S/C6H2Br2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H","pKa1",0.8,25,"Mixed constants","O5","Uncertain","W2",,,"1,4-Benzoquinone, 2,5-dibromo-3-6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2916","O=C1C(O)=C(Br)C(=O)C(O)=C1Br","InChI=1S/C6H2Br2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H","pKa2",3.1,25,"Mixed constants","O5","Uncertain","W2",,,"1,4-Benzoquinone, 2,5-dibromo-3-6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2917","O=C1C(O)=C(F)C(=O)C(O)=C1F","InChI=1S/C6H2F2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H","pKa1",1.4,25,"Mixed constants","O5","Approximate","W2",,,"1,4-Benzoquinone, 2,5-difluoro-3,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2917","O=C1C(O)=C(F)C(=O)C(O)=C1F","InChI=1S/C6H2F2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H","pKa2",3.3,25,"Mixed constants","O5","Approximate","W2",,,"1,4-Benzoquinone, 2,5-difluoro-3,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2918","O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-]","InChI=1S/C6H2N2O8/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h9,12H","pKa2",-0.5,25,"Conditions not stated",,"Uncertain","B42",,,"1,4-Benzoquinone, 2,5-dihydroxy-3,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2918","O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-]","InChI=1S/C6H2N2O8/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h9,12H","pKa1",-3,25,"Conditions not stated","O6","Uncertain","W2",,,"1,4-Benzoquinone, 2,5-dihydroxy-3,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2918","O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-]","InChI=1S/C6H2N2O8/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h9,12H","pKa2",-0.5,25,"Conditions not stated","O6","Uncertain","W2",,,"1,4-Benzoquinone, 2,5-dihydroxy-3,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2919","Oc1c(Cl)cc(Cl)cc1Cl","InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H","pKa1",6.23,25,"C=0.0016","E3bg","Approximate","F17",,,"phenol, 2,4,6-trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2920","Oc1cc(Cl)c(Cl)c(Cl)c1","InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H","pKa1",7.839,25,"C=0.0002, I=0.02-0.06","O5a","Reliable","B90",,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2920","Oc1cc(Cl)c(Cl)c(Cl)c1","InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H","pKa1",8.102,5,"C=0.0002, I=0.02-0.06","O5a","Reliable","B90",,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2920","Oc1cc(Cl)c(Cl)c(Cl)c1","InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H","pKa1",8.032,10,"C=0.0002, I=0.02-0.06","O5a","Reliable","B90",,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2920","Oc1cc(Cl)c(Cl)c(Cl)c1","InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H","pKa1",7.967,15,"C=0.0002, I=0.02-0.06","O5a","Reliable","B90",,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2920","Oc1cc(Cl)c(Cl)c(Cl)c1","InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H","pKa1",7.902,20,"C=0.0002, I=0.02-0.06","O5a","Reliable","B90",,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2920","Oc1cc(Cl)c(Cl)c(Cl)c1","InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H","pKa1",7.786,30,"C=0.0002, I=0.02-0.06","O5a","Reliable","B90",,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2920","Oc1cc(Cl)c(Cl)c(Cl)c1","InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H","pKa1",7.728,35,"C=0.0002, I=0.02-0.06","O5a","Reliable","B90",,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2920","Oc1cc(Cl)c(Cl)c(Cl)c1","InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H","pKa1",7.672,40,"C=0.0002, I=0.02-0.06","O5a","Reliable","B90",,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2920","Oc1cc(Cl)c(Cl)c(Cl)c1","InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H","pKa1",7.624,45,"C=0.0002, I=0.02-0.06","O5a","Reliable","B90",,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2920","Oc1cc(Cl)c(Cl)c(Cl)c1","InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H","pKa1",7.58,50,"C=0.0002, I=0.02-0.06","O5a","Reliable","B90",,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2921","O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1","InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H","pKa1",0.33,25,"C=0.00005","O5","Approximate","D20",," Other values in M100 and P16","phenol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Picric acid","serjeant",,"A",, +"serjeant2921","O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1","InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H","pKa1",0.27,20,"C=0.0001, aq.HClO4, Ho values","O6","Uncertain","T58",," Other values in M100 and P16","phenol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Picric acid","serjeant",,"A",,"HClO4" +"serjeant2921","O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1","InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H","pKa1",0.373,25,"I=0.1","O6","Uncertain","W30",," Other values in M100 and P16","phenol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Picric acid","serjeant",,"A",, +"serjeant2922","O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O","InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H","pKa1",0.06,25,"C=0.00005, I=0.1(NH4ClO4)","O6","Uncertain","W30",,,"1,3-Benzenediol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Styphnic acid","serjeant",,"A",, +"serjeant2922","O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O","InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H","pKa2",4.227,25,"C=0.00008, I=0.05-0.005","O5","Approximate","W30",,,"1,3-Benzenediol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Styphnic acid","serjeant",,"A","25 (assumed)", +"serjeant2922","O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O","InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H","pKa1",1.74,"not_stated","C=0.003, I=0.5(NaClO4)","O5","Uncertain","P16",,,"1,3-Benzenediol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Styphnic acid","serjeant",,"A",, +"serjeant2922","O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O","InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H","pKa2",4.86,"not_stated","C=0.003, I=0.5(NaClO4)","O5","Uncertain","P16",,,"1,3-Benzenediol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Styphnic acid","serjeant",,"A",, +"serjeant2923","O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O","InChI=1S/C6H3N3O9/c10-4-1(7(13)14)5(11)3(9(17)18)6(12)2(4)8(15)16/h10-12H","pKa1",1.26,"not_stated","C=0.003, I=0.5(NaClO4)","O5","Uncertain","P16",,,"1,3,5-Benzenetriol, 2,4,6-trinitro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Phloroglucinol, trinitro","serjeant",,"A",, +"serjeant2923","O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O","InChI=1S/C6H3N3O9/c10-4-1(7(13)14)5(11)3(9(17)18)6(12)2(4)8(15)16/h10-12H","pKa2",4.16,"not_stated","C=0.003, I=0.5(NaClO4)","O5","Uncertain","P16",,,"1,3,5-Benzenetriol, 2,4,6-trinitro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Phloroglucinol, trinitro","serjeant",,"A",, +"serjeant2923","O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O","InChI=1S/C6H3N3O9/c10-4-1(7(13)14)5(11)3(9(17)18)6(12)2(4)8(15)16/h10-12H","pKa3",7.66,"not_stated","C=0.003, I=0.5(NaClO4)","O5","Uncertain","P16",,,"1,3,5-Benzenetriol, 2,4,6-trinitro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Phloroglucinol, trinitro","serjeant",,"A",, +"serjeant2924","O=c1ncc2nccnc2[nH]1","InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)","pKa3",13.03,20,"Equilibrium between hydrated mononanion and dianion","O5","Uncertain","B170",,,"Pteridin-2(1H)-one","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2924","O=c1ncc2nccnc2[nH]1","InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)","pKa3",14.11,20,"Equilibrium between the anhydrous/hydrated monoanion mixture and dianion","O5","Uncertain","B170",,,"Pteridin-2(1H)-one","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2925","O=c1cnc2ncncc2[nH]1","InChI=1S/C6H4N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)","pKa3",12.7,20,"Equilibrium between hydrated monoanion and dianion","O5","Uncertain","B170",,,"Pteridin-6(5H)-one","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2925","O=c1cnc2ncncc2[nH]1","InChI=1S/C6H4N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)","pKa3",14.2,20,"Equilibrium between the anhydrous/hydrated monoanion mixture and dianion","O5","Uncertain","B170",,,"Pteridin-6(5H)-one","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2926","Oc1cccc(Cl)c1Cl","InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H","pKa1",7.696,25,"C=0.0001","O5a","Approximate","R28",,,"phenol, 2,3-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2927","Oc1ccc(Cl)cc1Cl","InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H","pKa1",7.892,25,"C=0.00006","O5a","Approximate","R28",,,"phenol, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2927","Oc1ccc(Cl)cc1Cl","InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H","pKa1",7.7,25,"C=0.0001-0.002, I=0.1, mixed constant","O5","Approximate","S76",,,"phenol, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2928","Oc1cc(Cl)ccc1Cl","InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H","pKa1",7.508,25,"C=0.00005","O5a","Approximate","R28",,,"phenol, 2,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2929","Oc1c(Cl)cccc1Cl","InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H","pKa1",6.786,25,"C=0.00005","O5a","Reliable","P1",,,"phenol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2929","Oc1c(Cl)cccc1Cl","InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H","pKa1",6.791,25,"C=0.00005","O5a","Reliable","R28",,,"phenol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2929","Oc1c(Cl)cccc1Cl","InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H","pKa1",6.81,25,"C=0.005","E3bg","Approximate","F17",,,"phenol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2930","Oc1ccc(Cl)c(Cl)c1","InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H","pKa1",8.585,25,"C=0.00006","O5a","Approximate","R28",,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2930","Oc1ccc(Cl)c(Cl)c1","InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H","pKa1",8.63,25,"C=0.00014, I=0.02-0.06","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2930","Oc1ccc(Cl)c(Cl)c1","InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H","pKa1",8.93,5,"C=0.00014, I=0.02-0.06","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2930","Oc1ccc(Cl)c(Cl)c1","InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H","pKa1",8.848,10,"C=0.00014, I=0.02-0.06","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2930","Oc1ccc(Cl)c(Cl)c1","InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H","pKa1",8.774,15,"C=0.00014, I=0.02-0.06","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2930","Oc1ccc(Cl)c(Cl)c1","InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H","pKa1",8.701,20,"C=0.00014, I=0.02-0.06","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2930","Oc1ccc(Cl)c(Cl)c1","InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H","pKa1",8.566,30,"C=0.00014, I=0.02-0.06","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2930","Oc1ccc(Cl)c(Cl)c1","InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H","pKa1",8.5,35,"C=0.00014, I=0.02-0.06","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2930","Oc1ccc(Cl)c(Cl)c1","InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H","pKa1",8.437,40,"C=0.00014, I=0.02-0.06","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2930","Oc1ccc(Cl)c(Cl)c1","InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H","pKa1",8.38,45,"C=0.00014, I=0.02-0.06","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2930","Oc1ccc(Cl)c(Cl)c1","InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H","pKa1",8.329,50,"C=0.00014, I=0.02-0.06","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2931","Oc1cc(Cl)cc(Cl)c1","InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",8.185,25,"C=0.0002","O5a","Reliable","R28",,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2931","Oc1cc(Cl)cc(Cl)c1","InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",8.179,25,"m=0.00013","O5a","Reliable","B92",,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2931","Oc1cc(Cl)cc(Cl)c1","InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",8.447,5,"m=0.00013","O5a","Reliable","B92",,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2931","Oc1cc(Cl)cc(Cl)c1","InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",8.376,10,"m=0.00013","O5a","Reliable","B92",,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2931","Oc1cc(Cl)cc(Cl)c1","InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",8.311,15,"m=0.00013","O5a","Reliable","B92",,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2931","Oc1cc(Cl)cc(Cl)c1","InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",8.243,20,"m=0.00013","O5a","Reliable","B92",,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2931","Oc1cc(Cl)cc(Cl)c1","InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",8.12,30,"m=0.00013","O5a","Reliable","B92",,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2931","Oc1cc(Cl)cc(Cl)c1","InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",8.063,35,"m=0.00013","O5a","Reliable","B92",,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2931","Oc1cc(Cl)cc(Cl)c1","InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",8.013,40,"m=0.00013","O5a","Reliable","B92",,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2931","Oc1cc(Cl)cc(Cl)c1","InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",7.965,45,"m=0.00013","O5a","Reliable","B92",,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2931","Oc1cc(Cl)cc(Cl)c1","InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",7.922,50,"m=0.00013","O5a","Reliable","B92",,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2932","Oc1ccc(Br)cc1Br","InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H","pKa1",7.79,25,"C 0.0002","O5a","Reliable","R29",,,"phenol, 2,4-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2933","Oc1c(Br)cccc1Br","InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H","pKa1",6.674,25,"C, 0.000032","O5a","Approximate","R29",,,"phenol, 2,6-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2934","Oc1cc(Br)cc(Br)c1","InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",8.056,25,"m=1.2E-05","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2934","Oc1cc(Br)cc(Br)c1","InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",8.375,5,"m=1.2E-05","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2934","Oc1cc(Br)cc(Br)c1","InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",8.284,10,"m=1.2E-05","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2934","Oc1cc(Br)cc(Br)c1","InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",8.2,15,"m=1.2E-05","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2934","Oc1cc(Br)cc(Br)c1","InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",8.125,20,"m=1.2E-05","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2934","Oc1cc(Br)cc(Br)c1","InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",7.995,30,"m=1.2E-05","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2934","Oc1cc(Br)cc(Br)c1","InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",7.941,35,"m=1.2E-05","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2934","Oc1cc(Br)cc(Br)c1","InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",7.893,40,"m=1.2E-05","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2934","Oc1cc(Br)cc(Br)c1","InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",7.85,45,"m=1.2E-05","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2934","Oc1cc(Br)cc(Br)c1","InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",7.813,50,"m=1.2E-05","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2935","Oc1cc(I)cc(I)c1","InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",8.103,25,"m=1.6E-05","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2935","Oc1cc(I)cc(I)c1","InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",8.432,5,"m=1.6E-05","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2935","Oc1cc(I)cc(I)c1","InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",8.338,10,"m=1.6E-05","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2935","Oc1cc(I)cc(I)c1","InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",8.252,15,"m=1.6E-05","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2935","Oc1cc(I)cc(I)c1","InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",8.175,20,"m=1.6E-05","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2935","Oc1cc(I)cc(I)c1","InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",8.04,30,"m=1.6E-05","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2935","Oc1cc(I)cc(I)c1","InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",7.983,35,"m=1.6E-05","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2935","Oc1cc(I)cc(I)c1","InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",7.933,40,"m=1.6E-05","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2935","Oc1cc(I)cc(I)c1","InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",7.889,45,"m=1.6E-05","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2935","Oc1cc(I)cc(I)c1","InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H","pKa1",7.851,50,"m=1.6E-05","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2936","O=c1cccc2[nH]onc1-2","InChI=1S/C6H4N2O2/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3,7H","pKa1",6.83,25,"C=0.0001, mixed constant","O5","Approximate","D5",,,"2,1,3-Benzoxadiazol-4(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2937","O=c1ccc2no[nH]c-2c1","InChI=1S/C6H4N2O2/c9-4-1-2-5-6(3-4)8-10-7-5/h1-3,8H","pKa1",7.28,25,"C=0.0001, mixed constant","O5","Approximate","D5",,,"2,1,3-Benzoxadiazol-5(3H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2938","O=c1ccc2no[nH]c-2c1","InChI=1S/C6H4N2O2/c9-4-1-2-5-6(3-4)8-10-7-5/h1-3,8H","pKa1",7.28,25,,"O",,"D6",,,"2,1,3-Benzoxadiazol-6(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2939","O=c1cccc2[nH]onc1-2","InChI=1S/C6H4N2O2/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3,7H","pKa1",6.83,25,,"O",,"D6",,,"2,1,3-Benzoxadiazol-7(3H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2940","O=c1[nH]c(=O)c2nccnc2[nH]1","InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)","pKa1",7.95,20,"C=0.001","E3bg","Approximate","P41",,,"Pteridine-2,4(1H,3H)-dione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2940","O=c1[nH]c(=O)c2nccnc2[nH]1","InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)","pKa1",7.91,20,"C=0.01","E3bg","Approximate","A24",,,"Pteridine-2,4(1H,3H)-dione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2941","O=c1cnc2[nH]c(=O)ncc2[nH]1","InChI=1S/C6H4N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1-2H,(H,9,11)(H,7,8,10,12)","pKa1",5.58,20,"Anhydrous. C=0.001","O5","Approximate","A28",,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2941","O=c1cnc2[nH]c(=O)ncc2[nH]1","InChI=1S/C6H4N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1-2H,(H,9,11)(H,7,8,10,12)","pKa2",8.64,20,"Anhydrous. C=0.001","O5","Approximate","A28",,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2941","O=c1cnc2[nH]c(=O)ncc2[nH]1","InChI=1S/C6H4N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1-2H,(H,9,11)(H,7,8,10,12)","pKa1",8.55,20,"Equilibrium pK, partial covalent hydration","O5","Approximate","A28",,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant2941","O=c1cnc2[nH]c(=O)ncc2[nH]1","InChI=1S/C6H4N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1-2H,(H,9,11)(H,7,8,10,12)","pKa2",9.69,20,"Equilibrium pK, partial covalent hydration","O5","Approximate","A28",,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant2941","O=c1cnc2[nH]c(=O)ncc2[nH]1","InChI=1S/C6H4N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1-2H,(H,9,11)(H,7,8,10,12)","pKa1",8.84,20,"Covalently hydrated species",,"Approximate","I5",,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2941","O=c1cnc2[nH]c(=O)ncc2[nH]1","InChI=1S/C6H4N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1-2H,(H,9,11)(H,7,8,10,12)","pKa2",10.29,20,"Covalently hydrated species",,"Approximate","I5",,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2942","O=c1cnc2c[nH]c(=O)[nH]c-2n1","InChI=1S/C6H4N4O2/c11-4-2-7-3-1-8-6(12)10-5(3)9-4/h1-2H,(H2,8,9,10,11,12)","pKa1",5.83,20,"C=0.005","E3bg","Approximate","A29",,,"Pteridine-2,7(1H,3H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2942","O=c1cnc2c[nH]c(=O)[nH]c-2n1","InChI=1S/C6H4N4O2/c11-4-2-7-3-1-8-6(12)10-5(3)9-4/h1-2H,(H2,8,9,10,11,12)","pKa2",10.07,20,"C=0.005","E3bg","Approximate","A29",,,"Pteridine-2,7(1H,3H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2943","O=c1cnc2[nH]cnc(=O)c2[nH]1","InChI=1S/C6H4N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h1-2H,(H,10,11)(H,7,8,9,12)","pKa1",6.05,20,"""Anhydrous"" species","E3bg","Approximate","I5",,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2943","O=c1cnc2[nH]cnc(=O)c2[nH]1","InChI=1S/C6H4N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h1-2H,(H,10,11)(H,7,8,9,12)","pKa2",9.51,20,"""Anhydrous"" species","E3bg","Approximate","I5",,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2943","O=c1cnc2[nH]cnc(=O)c2[nH]1","InChI=1S/C6H4N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h1-2H,(H,10,11)(H,7,8,9,12)","pKa1",6.4,20,"Equilibrium partial covalent hydration","E3bg","Approximate","I5",,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant2943","O=c1cnc2[nH]cnc(=O)c2[nH]1","InChI=1S/C6H4N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h1-2H,(H,10,11)(H,7,8,9,12)","pKa2",9.51,20,"Equilibrium partial covalent hydration","E3bg","Approximate","I5",,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant2943","O=c1cnc2[nH]cnc(=O)c2[nH]1","InChI=1S/C6H4N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h1-2H,(H,10,11)(H,7,8,9,12)","pKa1",8.34,20,"Covalently hydrated species","E3bg","Approximate","I5",,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant2943","O=c1cnc2[nH]cnc(=O)c2[nH]1","InChI=1S/C6H4N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h1-2H,(H,10,11)(H,7,8,9,12)","pKa2",10.08,20,"Covalently hydrated species","E3bg","Approximate","I5",,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant2944","O=c1cnc2c(=O)nc[nH]c2[nH]1","InChI=1S/C6H4N4O2/c11-3-1-7-4-5(10-3)8-2-9-6(4)12/h1-2H,(H2,8,9,10,11,12)","pKa1",6.08,20,"C=0.0013","E3bg","Approximate","A22",,,"Pteridine-4,7(1H,8H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2944","O=c1cnc2c(=O)nc[nH]c2[nH]1","InChI=1S/C6H4N4O2/c11-3-1-7-4-5(10-3)8-2-9-6(4)12/h1-2H,(H2,8,9,10,11,12)","pKa2",9.62,20,"C=0.0013","E3bg","Approximate","A22",,,"Pteridine-4,7(1H,8H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2945","Oc1cc(Cl)c(O)c(Cl)c1","InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H","pKa1",7.38,13.6,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38",,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2945","Oc1cc(Cl)c(O)c(Cl)c1","InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H","pKa1",7.34,20.2,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38",,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2945","Oc1cc(Cl)c(O)c(Cl)c1","InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H","pKa1",7.3,26.1,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38",,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2945","Oc1cc(Cl)c(O)c(Cl)c1","InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H","pKa2",10.16,12.7,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38",,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2945","Oc1cc(Cl)c(O)c(Cl)c1","InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H","pKa2",10.06,19.4,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38",,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2945","Oc1cc(Cl)c(O)c(Cl)c1","InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H","pKa2",9.99,25.1,"Thermodynamic quantities are derived from these results","O5","Approximate","B38",,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2946","O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1","InChI=1S/C6H4N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h1H,(H,8,11)(H2,7,9,10,12,13)","pKa1",5.85,20,,"E3bg","Approximate","P43",,,"Pteridine-2,4,6(1H,3H,5H)-trione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2946","O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1","InChI=1S/C6H4N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h1H,(H,8,11)(H2,7,9,10,12,13)","pKa2",9.43,20,,"E3bg","Approximate","P43",,,"Pteridine-2,4,6(1H,3H,5H)-trione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2947","O=c1cnc2c(=O)[nH]c(=O)[nH]c2[nH]1","InChI=1S/C6H4N4O3/c11-2-1-7-3-4(8-2)9-6(13)10-5(3)12/h1H,(H3,8,9,10,11,12,13)","pKa1",3.61,20,"C=0.0005","E3bg","Approximate","A29",,,"Pteridine-2,4,7(1H,3H,8H)-trione-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2947","O=c1cnc2c(=O)[nH]c(=O)[nH]c2[nH]1","InChI=1S/C6H4N4O3/c11-2-1-7-3-4(8-2)9-6(13)10-5(3)12/h1H,(H3,8,9,10,11,12,13)","pKa1",3.43,20,"C=0.001","E3bg","Approximate","P42",,,"Pteridine-2,4,7(1H,3H,8H)-trione-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2947","O=c1cnc2c(=O)[nH]c(=O)[nH]c2[nH]1","InChI=1S/C6H4N4O3/c11-2-1-7-3-4(8-2)9-6(13)10-5(3)12/h1H,(H3,8,9,10,11,12,13)","pKa2",9.8,20,"C=0.001","E3bg","Approximate","P42",,,"Pteridine-2,4,7(1H,3H,8H)-trione-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2948","O=C(O)c1n[nH]c2c(=O)nc[nH]c12","InChI=1S/C6H4N4O3/c11-5-3-2(7-1-8-5)4(6(12)13)10-9-3/h1H,(H,9,10)(H,12,13)(H,7,8,11)","pKa1",3.6,,"Conditions not stated","E3bg","Uncertain","R27",,,"1H-Pyrazolo[4,3-d]pyrimidine-3-carboxylic acid, 4,7-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2949","O=C(O)c1csccc1=O","InChI=1S/C6H4O3S/c7-5-1-2-10-3-4(5)6(8)9/h1-3H,(H,8,9)","pKa1",4.1,25,,"C2","Uncertain","S11",,,"1-Thiacyclohexa-2,5-diene-3-carboxylic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2950","O=C(O)c1nccnc1C(=O)O","InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)","pKaH1",0.9,,"Conditions not stated","O5 & E3bg","Uncertain","M56",,,"2,3-Pyrazinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant2950","O=C(O)c1nccnc1C(=O)O","InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)","pKa1",2.2,,"Conditions not stated","O5 & E3bg","Uncertain","M56",,,"2,3-Pyrazinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2950","O=C(O)c1nccnc1C(=O)O","InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)","pKa1",3.57,,"Conditions not stated","O",,"S12",,,"2,3-Pyrazinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2951","O=C(O)c1cnc(C(=O)O)cn1","InChI=1S/C6H4N2O4/c9-5(10)3-1-7-4(2-8-3)6(11)12/h1-2H,(H,9,10)(H,11,12)","pKa1",2.29,,,"O",,"S12",,,"2,5-Pyrazinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2952","O=C(O)c1cnncc1C(=O)O","InChI=1S/C6H4N2O4/c9-5(10)3-1-7-8-2-4(3)6(11)12/h1-2H,(H,9,10)(H,11,12)","pKa1",3.3,,"Conditions not stated","E3bg","Uncertain","M56",,,"4,5-Pyridazinedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2953","O=C(O)c1cscc1C(=O)O","InChI=1S/C6H4O4S/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)","pKa1",2.81,,"Conditions not stated","E3bg","Uncertain","O1",,,"3,4-Thiophenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2953","O=C(O)c1cscc1C(=O)O","InChI=1S/C6H4O4S/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)","pKa2",6.93,,"Conditions not stated","E3bg","Uncertain","O1",,,"3,4-Thiophenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2954","O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]","InChI=1S/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H","pKa1",4.96,25,"C=0.0002","O5","Approximate","R34",,,"phenol, 2,3-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2954","O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]","InChI=1S/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H","pKa1",4.98,25,"C=0.0002","E3bg","Approximate","R34",,,"phenol, 2,3-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant2955","O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H","pKa1",4.073,25,"Equation given for temperature variation","C2, R1e","Reliable","S90","Thermodynamic quantities are derived from the results",,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2955","O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H","pKa1",4.1,25,"C=0.0002","O5","Approximate","M19",,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2955","O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H","pKa1",3.93,25,"I=0.1","O5","Approximate","M19",,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant2955","O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H","pKa1",4.07,25,"C=0.002, I=0.5, mixed constant","O5","Approximate","R15",,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2955","O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H","pKa1",4.12,25,"C=0.002, I=0.5, mixed constant","E3bg","Approximate","G21",,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2955","O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H","pKa1",4.68,25,"C=0.002, I=0.5, mixed constant","E3bg","Approximate","G21",,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant2955","O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H","pKa1",4.07,25,"I<0.07","O3","Approximate","B51",,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2955","O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H","pKa1",4.59,25,"Based on pK=5.28 for acetic acid in D2O","O3","Approximate","B51",,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant2955","O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H","pKa1",4.06,25,"Based on pK=5.28 for acetic acid in D2O","O5","Uncertain","W12",,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"D2O" +"serjeant2955","O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H","pKa1",4.55,25,"Based on pK=5.28 for acetic acid in D2O","O5","Uncertain","W12",,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant2955","O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H","pKa1",4.017,35,"Equation given for temperature variation","C2, R1e","Reliable","S90","Thermodynamic quantities are derived from the results",,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2955","O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H","pKa1",3.947,50,"Equation given for temperature variation","C2, R1e","Reliable","S90","Thermodynamic quantities are derived from the results",,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2955","O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H","pKa1",3.91,60,"Equation given for temperature variation","C2, R1e","Reliable","S90","Thermodynamic quantities are derived from the results",,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2955","O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H","pKa1",3.873,75,"Equation given for temperature variation","C2, R1e","Reliable","S90","Thermodynamic quantities are derived from the results",,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2955","O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H","pKa1",3.854,90,"Equation given for temperature variation","C2, R1e","Reliable","S90","Thermodynamic quantities are derived from the results",,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2956","O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H","pKa1",5.21,25,"C=0.0001","O5","Approximate","R34",,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2956","O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H","pKa1",5.04,25,"C=0.00001-0.0001, I=0.1, mixed constant","O5","Approximate","H11",,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2956","O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H","pKa1",5.212,25,"C=0.00001-0.0001, I=0.1, mixed constant",,,"S88",,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2956","O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H","pKa1",5.2,25,"I<0.07","O3","Approximate","B51",,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2956","O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H","pKa1",5.73,25,"Based on pK=5.28 for acetic acid in D2O","O3","Approximate","B51",,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant2956","O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H","pKa1",5.19,25,"Based on pK=5.28 for acetic acid in D2O","O5","Uncertain","W12",,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"D2O" +"serjeant2956","O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H","pKa1",5.7,25,"Based on pK=5.28 for acetic acid in D2O","O5","Uncertain","W12",,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant2957","O=[N+]([O-])c1cccc([N+](=O)[O-])c1O","InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H","pKa1",3.695,25,"Equation given for temperature variation","C2, R1e","Reliable","S90","Thermodynamic quantities are derived from the results",,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2957","O=[N+]([O-])c1cccc([N+](=O)[O-])c1O","InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H","pKa1",3.73,25,"I<0.07","O3","Approximate","B51",,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2957","O=[N+]([O-])c1cccc([N+](=O)[O-])c1O","InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H","pKa1",4.22,25,"Based on pK=5.28 for acetic acid in D2O","O3","Approximate","B51",,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant2957","O=[N+]([O-])c1cccc([N+](=O)[O-])c1O","InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H","pKa1",3.652,35,"Equation given for temperature variation","C2, R1e","Reliable","S90","Thermodynamic quantities are derived from the results",,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2957","O=[N+]([O-])c1cccc([N+](=O)[O-])c1O","InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H","pKa1",3.611,50,"Equation given for temperature variation","C2, R1e","Reliable","S90","Thermodynamic quantities are derived from the results",,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2957","O=[N+]([O-])c1cccc([N+](=O)[O-])c1O","InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H","pKa1",3.593,60,"Equation given for temperature variation","C2, R1e","Reliable","S90","Thermodynamic quantities are derived from the results",,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2957","O=[N+]([O-])c1cccc([N+](=O)[O-])c1O","InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H","pKa1",3.582,75,"Equation given for temperature variation","C2, R1e","Reliable","S90","Thermodynamic quantities are derived from the results",,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2957","O=[N+]([O-])c1cccc([N+](=O)[O-])c1O","InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H","pKa1",3.578,90,"Equation given for temperature variation","C2, R1e","Reliable","S90","Thermodynamic quantities are derived from the results",,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2958","O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]","InChI=1S/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H","pKa1",5.42,25,"C=0.00007","O5","Approximate","R34",,,"phenol, 3,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2959","O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H","pKa1",6.684,25,"m=0.0004","O5a","Reliable","R31",,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2959","O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H","pKa1",7.305,25,"m=0.0004","O5a","Reliable","R31",,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"D2O" +"serjeant2959","O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H","pKa1",6.69,25,"C=0.0005","O5","Approximate","R34",,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2959","O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H","pKa1",6.66,25,"C=0.0005","E3bg","Approximate","R34",,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant2959","O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H","pKa1",6.732,25,"m=0.00022","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2959","O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H","pKa1",6.937,5,"m=0.00022","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2959","O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H","pKa1",6.884,10,"m=0.00022","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2959","O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H","pKa1",6.831,15,"m=0.00022","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2959","O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H","pKa1",6.78,20,"m=0.00022","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2959","O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H","pKa1",6.686,30,"m=0.00022","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2959","O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H","pKa1",6.644,35,"m=0.00022","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2959","O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H","pKa1",6.604,40,"m=0.00022","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2959","O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H","pKa1",6.567,45,"m=0.00022","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2959","O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H","pKa1",6.531,50,"m=0.00022","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2959","O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H","pKa1",6.495,55,"m=0.00022","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2959","O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1","InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H","pKa1",6.466,60,"m=0.00022","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2960","O=C(O)c1cc([N+](=O)[O-])cc[n+]1[O-]","InChI=1S/C6H4N2O5/c9-6(10)5-3-4(8(12)13)1-2-7(5)11/h1-3H,(H,9,10)","pKa1",1.78,,"C=0.04 or 0.001 (?)","E",,"K51",,,"2-Pyridinecarboxylic acid, N-oxide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2961","O=C(O)c1c[n+]([O-])ccc1[N+](=O)[O-]","InChI=1S/C6H4N2O5/c9-6(10)4-3-7(11)2-1-5(4)8(12)13/h1-3H,(H,9,10)","pKaH(N+-OH)",0.5,,"Conditions not stated","E","Uncertain","D52",,,"3-Pyridinecarboxylic acid, N-oxide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant2962","O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]","InChI=1S/C6H4N2O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H","pKa1",4.02,30,"I=0.1(NaClO4), mixed constant","E","Uncertain","M59",,,"1,2-Benzenediol, 3,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2962","O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]","InChI=1S/C6H4N2O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H","pKa2",8.24,30,"I=0.1(NaClO4), mixed constant","E","Uncertain","M59",,,"1,2-Benzenediol, 3,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2963","O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1","InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H","pKa1",3.32,30,"I=0.1(NaClO4), mixed constants","E","Uncertain","M59",,,"1,2-Benzenediol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2963","O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1","InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H","pKa2",9.86,30,"I=0.1(NaClO4), mixed constants","E","Uncertain","M59",,,"1,2-Benzenediol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2964","O=C1C(O)=C(S(=O)(=O)O)C(=O)C(O)=C1S(=O)(=O)O","InChI=1S/C6H4O10S2/c7-1-2(8)6(18(14,15)16)4(10)3(9)5(1)17(11,12)13/h7,10H,(H,11,12,13)(H,14,15,16)","pKa1",0.75,25,"I=0.5(HCl-NaCl), concentration constants",,"Uncertain","B42",,,"1,4-Cyclohexadiene-1,4-disulfonic acid, 2,5-dihydroxy-3,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,"Euthiochronic acid","serjeant",,"A",, +"serjeant2964","O=C1C(O)=C(S(=O)(=O)O)C(=O)C(O)=C1S(=O)(=O)O","InChI=1S/C6H4O10S2/c7-1-2(8)6(18(14,15)16)4(10)3(9)5(1)17(11,12)13/h7,10H,(H,11,12,13)(H,14,15,16)","pKa2",3.81,25,"I=0.5(HCl-NaCl), concentration constants",,"Uncertain","B42",,,"1,4-Cyclohexadiene-1,4-disulfonic acid, 2,5-dihydroxy-3,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,"Euthiochronic acid","serjeant",,"A",, +"serjeant2965","S=c1ncc2nccnc2[nH]1","InChI=1S/C6H4N4S/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)","pK(anhydrous)",6.52,20,"""Anhydrous"" species","E3bg","Approximate","I5",,,"Pteridine-2(1H)-thione-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"other",, +"serjeant2965","S=c1ncc2nccnc2[nH]1","InChI=1S/C6H4N4S/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)","pKa1",9,20,"Equilibrium pK partial covalent hydration","E3bg","Approximate","I5",,,"Pteridine-2(1H)-thione-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2965","S=c1ncc2nccnc2[nH]1","InChI=1S/C6H4N4S/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)","pK(hydrate)",9.72,20,"Covalently hydrated species","E3bg","Approximate","I5",,,"Pteridine-2(1H)-thione-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"other",, +"serjeant2966","S=c1nc[nH]c2nccnc12","InChI=1S/C6H4N4S/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)","pKa1",6.81,20,"I=0.0016","E3bg","Approximate","A24",,,"Pteridine-4(1H)-thione-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2967","S=c1cnc2cnc[nH]c-2n1","InChI=1S/C6H4N4S/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1-3H,(H,7,9,10,11)","pKa1",5.5,20,"C=0.002","E3bg","Approximate","A26",,,"Pteridine-7(1H)-thione-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2968","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKaH1",3.84,25,"C=0.001","O5","Approximate","G41","Thermodynamic quantities are derived from the results",,"2-Pyridinecarbaldehyde","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant2968","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKa1",12.68,25,"C=0.0002 (pK of hydrated aldehyde)","O5","Uncertain","G43",,,"2-Pyridinecarbaldehyde","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2968","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKaH1",4.13,5,"C=0.001","O5","Approximate","G41","Thermodynamic quantities are derived from the results",,"2-Pyridinecarbaldehyde","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant2968","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKaH1",4,15,"C=0.001","O5","Approximate","G41","Thermodynamic quantities are derived from the results",,"2-Pyridinecarbaldehyde","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant2968","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKaH1",3.76,30,"C=0.001","O5","Approximate","G41","Thermodynamic quantities are derived from the results",,"2-Pyridinecarbaldehyde","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant2968","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKaH1",3.57,40,"C=0.001","O5","Approximate","G41","Thermodynamic quantities are derived from the results",,"2-Pyridinecarbaldehyde","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant2968","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKaH1",3.42,50,"C=0.001","O5","Approximate","G41","Thermodynamic quantities are derived from the results",,"2-Pyridinecarbaldehyde","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant2968","O=Cc1ccccn1","InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H","pKaH1",3.25,60,"C=0.001","O5","Approximate","G41","Thermodynamic quantities are derived from the results",,"2-Pyridinecarbaldehyde","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant2969","O=Cc1cccnc1","InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H","pKa1",13,30,"I=0.1 (KCl), mixed constant (pK of hydrated species)","E3bg","Very uncertain","E18",,,"3-Pyridinecarbaldehyde","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2970","O=Cc1ccncc1","InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H","pKa1",12.05,30,"I=0.1 (KCl), mixed constant (pK of hydrated species)","E3bg","Uncertain","E18",,,"4-Pyridinecarbaldehyde","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant2972","Cc1n[nH]c2ncnc(=O)c-2n1","InChI=1S/C6H5N5O/c1-3-9-4-5(11-10-3)7-2-8-6(4)12/h2H,1H3,(H,7,8,11,12)","pKa1",7,20,"C<0.0001, I=0.01, mixed constant","O5","Approximate","B141",,,"pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.555,25,"m=0.0002","O5a","Reliable","B94","Thermodynamic quantities are derived from the results"," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.527,25,"C=0.00004, I=0.01","O1","Approximate","C40","Thermodynamic quantities are derived from the results"," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.48,25,"C=0.00004, I=0.01","CAL","Approximate","O6","Thermodynamic quantities are also given"," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.25,25,"I=0.1(NaClO4), concentration constant","O5","Approximate","D34","Thermodynamic quantities are also given"," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.53,25,"C~0.0002","O5","Approximate","B77",," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.34,25,"C~0.0001-0.0002, I=0.1, mixed constant","O5","Approximate","S76",," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pK(excited)",3.3,,"pK of electronically excited singlet state calculated assuming pK=8.5 in ground state","FLU/O5","Very uncertain","B25",," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.827,5,"m=0.0002","O5a","Reliable","B94","Thermodynamic quantities are derived from the results"," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.747,10,"m=0.0002","O5a","Reliable","B94","Thermodynamic quantities are derived from the results"," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.675,15,"m=0.0002","O5a","Reliable","B94","Thermodynamic quantities are derived from the results"," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.611,20,"m=0.0002","O5a","Reliable","B94","Thermodynamic quantities are derived from the results"," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.507,30,"m=0.0002","O5a","Reliable","B94","Thermodynamic quantities are derived from the results"," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.465,35,"m=0.0002","O5a","Reliable","B94","Thermodynamic quantities are derived from the results"," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.43,40,"m=0.0002","O5a","Reliable","B94","Thermodynamic quantities are derived from the results"," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.4,45,"m=0.0002","O5a","Reliable","B94","Thermodynamic quantities are derived from the results"," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.377,50,"m=0.0002","O5a","Reliable","B94","Thermodynamic quantities are derived from the results"," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.77,5,"C=0.00004, I=0.01","O1","Approximate","C40","Thermodynamic quantities are derived from the results"," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.698,10,"C=0.00004, I=0.01","O1","Approximate","C40","Thermodynamic quantities are derived from the results"," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.634,15,"C=0.00004, I=0.01","O1","Approximate","C40","Thermodynamic quantities are derived from the results"," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.572,20,"C=0.00004, I=0.01","O1","Approximate","C40","Thermodynamic quantities are derived from the results"," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.473,30,"C=0.00004, I=0.01","O1","Approximate","C40","Thermodynamic quantities are derived from the results"," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2973","Oc1ccccc1Cl","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.404,35,"C=0.00004, I=0.01","O1","Approximate","C40","Thermodynamic quantities are derived from the results"," Other values in F8 and J1","phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2974","Oc1cccc(Cl)c1","InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9.119,25,"m=0.00018","O5a","Reliable","B95","Thermodynamic quantities are derived from the results",,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2974","Oc1cccc(Cl)c1","InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9.08,25,"m=0.00018","CAL","Approximate","O6","Thermodynamic quantities are also given",,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2974","Oc1cccc(Cl)c1","InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9.13,25,"C=0.0002","O5","Approximate","B77",,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2974","Oc1cccc(Cl)c1","InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.76,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","J1",,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2974","Oc1cccc(Cl)c1","InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.8,25,"I=0.1(NaClO4), concentration constant","O5","Approximate","D34","Thermodynamic quantities are also given",,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2974","Oc1cccc(Cl)c1","InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9.13,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","H51",,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2974","Oc1cccc(Cl)c1","InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pK(excited)",4,,"pK of electronically excited singlet state, calculated assuming pK=0.1 in ground state","FLU/05","Very uncertain","B25",,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant2974","Oc1cccc(Cl)c1","InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9.332,10,"m=0.00018","O5a","Reliable","B95","Thermodynamic quantities are derived from the results",,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2974","Oc1cccc(Cl)c1","InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9.258,15,"m=0.00018","O5a","Reliable","B95","Thermodynamic quantities are derived from the results",,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2974","Oc1cccc(Cl)c1","InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9.186,20,"m=0.00018","O5a","Reliable","B95","Thermodynamic quantities are derived from the results",,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2974","Oc1cccc(Cl)c1","InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9.055,30,"m=0.00018","O5a","Reliable","B95","Thermodynamic quantities are derived from the results",,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2974","Oc1cccc(Cl)c1","InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.995,35,"m=0.00018","O5a","Reliable","B95","Thermodynamic quantities are derived from the results",,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2974","Oc1cccc(Cl)c1","InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.938,40,"m=0.00018","O5a","Reliable","B95","Thermodynamic quantities are derived from the results",,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2974","Oc1cccc(Cl)c1","InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.883,45,"m=0.00018","O5a","Reliable","B95","Thermodynamic quantities are derived from the results",,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2974","Oc1cccc(Cl)c1","InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.833,50,"m=0.00018","O5a","Reliable","B95","Thermodynamic quantities are derived from the results",,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2974","Oc1cccc(Cl)c1","InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.784,55,"m=0.00018","O5a","Reliable","B95","Thermodynamic quantities are derived from the results",,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2974","Oc1cccc(Cl)c1","InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.739,60,"m=0.00018","O5a","Reliable","B95","Thermodynamic quantities are derived from the results",,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2975","Oc1ccc(Cl)cc1","InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.406,25.9,"m=0.0002","O5a","Reliable","B96","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2975","Oc1ccc(Cl)cc1","InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.38,25,"C=0.004-0.04","CAL","Approximate","F8, O6","Thermodynamic quantities are also given",,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2975","Oc1ccc(Cl)cc1","InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.42,25,"C=0.0002","O5","Approximate","B77",,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2975","Oc1ccc(Cl)cc1","InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.16,25,"I=0.1(NaClO4), concentration constant","O5","Approximate","D34","Thermodynamic quantities are also given",,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2975","Oc1ccc(Cl)cc1","InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.1,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","J1",,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2975","Oc1ccc(Cl)cc1","InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.35,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","H51",,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2975","Oc1ccc(Cl)cc1","InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",3.5,,"pK of electronically excited singlet state calculated assuming pK=9.4 in ground state","FLU/05","Very uncertain","B25",,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2975","Oc1ccc(Cl)cc1","InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.564,15.9,"m=0.0002","O5a","Reliable","B96","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2975","Oc1ccc(Cl)cc1","InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.261,37.6,"m=0.0002","O5a","Reliable","B96","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2975","Oc1ccc(Cl)cc1","InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.164,47.2,"m=0.0002","O5a","Reliable","B96","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2975","Oc1ccc(Cl)cc1","InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.041,57.2,"m=0.0002","O5a","Reliable","B96","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2975","Oc1ccc(Cl)cc1","InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.045,59.3,"m=0.0002","O5a","Reliable","B96","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2976","Oc1ccccc1Br","InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.452,25,"m=0.0002","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2976","Oc1ccccc1Br","InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.44,25,"C=0.00029","O5","Approximate","B77",,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2976","Oc1ccccc1Br","InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.22,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","J1",,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2976","Oc1ccccc1Br","InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.33,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","H51",,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2976","Oc1ccccc1Br","InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.705,5,"m=0.0002","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2976","Oc1ccccc1Br","InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.634,10,"m=0.0002","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2976","Oc1ccccc1Br","InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.569,15,"m=0.0002","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2976","Oc1ccccc1Br","InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.508,20,"m=0.0002","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2976","Oc1ccccc1Br","InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.4,30,"m=0.0002","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2976","Oc1ccccc1Br","InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.352,35,"m=0.0002","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2976","Oc1ccccc1Br","InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.308,40,"m=0.0002","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2976","Oc1ccccc1Br","InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.268,45,"m=0.0002","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2976","Oc1ccccc1Br","InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.23,50,"m=0.0002","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2977","Oc1cccc(Br)c1","InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9.031,25,"m=0.00017","O5a","Reliable","B95",,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2977","Oc1cccc(Br)c1","InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9.03,25,"C=0.0003","O5","Approximate","B77",,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2977","Oc1cccc(Br)c1","InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9,25,"C=0.00023","O3","Approximate","A67",,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2977","Oc1cccc(Br)c1","InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.75,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","J1",,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2977","Oc1cccc(Br)c1","InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9.06,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","H51",,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2977","Oc1cccc(Br)c1","InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9.249,10,"m=0.00017","O5a","Reliable","B95",,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2977","Oc1cccc(Br)c1","InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9.172,15,"m=0.00017","O5a","Reliable","B95",,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2977","Oc1cccc(Br)c1","InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9.099,20,"m=0.00017","O5a","Reliable","B95",,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2977","Oc1cccc(Br)c1","InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.967,30,"m=0.00017","O5a","Reliable","B95",,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2977","Oc1cccc(Br)c1","InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.907,35,"m=0.00017","O5a","Reliable","B95",,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2977","Oc1cccc(Br)c1","InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.853,40,"m=0.00017","O5a","Reliable","B95",,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2977","Oc1cccc(Br)c1","InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.801,45,"m=0.00017","O5a","Reliable","B95",,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2977","Oc1cccc(Br)c1","InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.753,50,"m=0.00017","O5a","Reliable","B95",,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2977","Oc1cccc(Br)c1","InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.708,55,"m=0.00017","O5a","Reliable","B95",,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2977","Oc1cccc(Br)c1","InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.666,60,"m=0.00017","O5a","Reliable","B95",,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2978","Oc1ccc(Br)cc1","InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.366,23.6,"m=0.00014","O5a","Reliable","B96","Thermodynamic quantities are derived from the results"," Other values in E20 and H51","phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2978","Oc1ccc(Br)cc1","InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.36,25,"C=0.0003","O5","Approximate","B77",," Other values in E20 and H51","phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2978","Oc1ccc(Br)cc1","InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.06,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","J1",," Other values in E20 and H51","phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2978","Oc1ccc(Br)cc1","InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.17,25,"I=0.5(KNO3), mixed constant","E3bg","Approximate","M5",," Other values in E20 and H51","phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2978","Oc1ccc(Br)cc1","InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.35,25,"I=0.5(KNO3), mixed constant","O5","Uncertain","W12",," Other values in E20 and H51","phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2978","Oc1ccc(Br)cc1","InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.94,25,"I=0.5(KNO3), mixed constant","O5","Uncertain","W12",," Other values in E20 and H51","phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant2978","Oc1ccc(Br)cc1","InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1(excited)",2.9,,"pK of electronically excited singlet state calculated assuming in ground state","FLU/05","Very uncertain","B25",," Other values in E20 and H51","phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2978","Oc1ccc(Br)cc1","InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.641,5.7,"m=0.00014","O5a","Reliable","B96","Thermodynamic quantities are derived from the results"," Other values in E20 and H51","phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2978","Oc1ccc(Br)cc1","InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.581,9.4,"m=0.00014","O5a","Reliable","B96","Thermodynamic quantities are derived from the results"," Other values in E20 and H51","phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2978","Oc1ccc(Br)cc1","InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.481,15.1,"m=0.00014","O5a","Reliable","B96","Thermodynamic quantities are derived from the results"," Other values in E20 and H51","phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2978","Oc1ccc(Br)cc1","InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.244,31.9,"m=0.00014","O5a","Reliable","B96","Thermodynamic quantities are derived from the results"," Other values in E20 and H51","phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2978","Oc1ccc(Br)cc1","InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.152,39.7,"m=0.00014","O5a","Reliable","B96","Thermodynamic quantities are derived from the results"," Other values in E20 and H51","phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2978","Oc1ccc(Br)cc1","InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.073,45.3,"m=0.00014","O5a","Reliable","B96","Thermodynamic quantities are derived from the results"," Other values in E20 and H51","phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2978","Oc1ccc(Br)cc1","InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.019,50.8,"m=0.00014","O5a","Reliable","B96","Thermodynamic quantities are derived from the results"," Other values in E20 and H51","phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2978","Oc1ccc(Br)cc1","InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",8.971,56,"m=0.00014","O5a","Reliable","B96","Thermodynamic quantities are derived from the results"," Other values in E20 and H51","phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2978","Oc1ccc(Br)cc1","InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",8.947,58.6,"m=0.00014","O5a","Reliable","B96","Thermodynamic quantities are derived from the results"," Other values in E20 and H51","phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2979","Oc1ccccc1I","InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.513,25,"m=0.00021","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2979","Oc1ccccc1I","InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.51,25,"C=0.00012","O5","Approximate","B77",,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2979","Oc1ccccc1I","InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.44,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","H51",,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2979","Oc1ccccc1I","InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.765,5,"m=0.00021","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2979","Oc1ccccc1I","InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.694,10,"m=0.00021","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2979","Oc1ccccc1I","InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.628,15,"m=0.00021","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2979","Oc1ccccc1I","InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.568,20,"m=0.00021","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2979","Oc1ccccc1I","InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.463,30,"m=0.00021","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2979","Oc1ccccc1I","InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.418,35,"m=0.00021","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2979","Oc1ccccc1I","InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.377,40,"m=0.00021","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2979","Oc1ccccc1I","InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.34,45,"m=0.00021","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2979","Oc1ccccc1I","InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.306,50,"m=0.00021","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2980","Oc1cccc(I)c1","InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9.033,25,"m=0.00012","O5a","Reliable","B95",,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2980","Oc1cccc(I)c1","InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9.06,25,"C=0.00023","O5","Approximate","B77",,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2980","Oc1cccc(I)c1","InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.74,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","J1",,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2980","Oc1cccc(I)c1","InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9.261,10,"m=0.00012","O5a","Reliable","B95",,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2980","Oc1cccc(I)c1","InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9.18,15,"m=0.00012","O5a","Reliable","B95",,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2980","Oc1cccc(I)c1","InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9.104,20,"m=0.00012","O5a","Reliable","B95",,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2980","Oc1cccc(I)c1","InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.967,30,"m=0.00012","O5a","Reliable","B95",,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2980","Oc1cccc(I)c1","InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.905,35,"m=0.00012","O5a","Reliable","B95",,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2980","Oc1cccc(I)c1","InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.848,40,"m=0.00012","O5a","Reliable","B95",,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2980","Oc1cccc(I)c1","InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.794,45,"m=0.00012","O5a","Reliable","B95",,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2980","Oc1cccc(I)c1","InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.744,50,"m=0.00012","O5a","Reliable","B95",,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2980","Oc1cccc(I)c1","InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.697,55,"m=0.00012","O5a","Reliable","B95",,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2980","Oc1cccc(I)c1","InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.653,60,"m=0.00012","O5a","Reliable","B95",,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2981","Oc1ccc(I)cc1","InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.327,24.5,"m=2.2E-05","O5a","Reliable","B96",,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2981","Oc1ccc(I)cc1","InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.3,25,"C=0.00023","O5","Approximate","B77",,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2981","Oc1ccc(I)cc1","InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.21,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","H51",,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2981","Oc1ccc(I)cc1","InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.538,10,"m=2.2E-05","O5a","Reliable","B96",,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2981","Oc1ccc(I)cc1","InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.519,11.7,"m=2.2E-05","O5a","Reliable","B96",,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2981","Oc1ccc(I)cc1","InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.444,16.5,"m=2.2E-05","O5a","Reliable","B96",,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2981","Oc1ccc(I)cc1","InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.206,33.8,"m=2.2E-05","O5a","Reliable","B96",,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2981","Oc1ccc(I)cc1","InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.126,41.9,"m=2.2E-05","O5a","Reliable","B96",,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2981","Oc1ccc(I)cc1","InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.053,50,"m=2.2E-05","O5a","Reliable","B96",,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2981","Oc1ccc(I)cc1","InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",8.994,55.7,"m=2.2E-05","O5a","Reliable","B96",,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2982","Oc1ccccc1F","InChI=1S/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.7,25,"C=0.00045","O5","Approximate","B77",,,"phenol, 2-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2982","Oc1ccccc1F","InChI=1S/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.49,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","J1",,,"phenol, 2-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2982","Oc1ccccc1F","InChI=1S/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-4,8H","pKa1",8.73,25,"I=0.1(NaClO4), concentration constant","O5","Approximate","C80","Thermodynamic quantities are also given",,"phenol, 2-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2983","Oc1cccc(F)c1","InChI=1S/C6H5FO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9.21,25,"C=0.00045","O5","Approximate","B77",,,"phenol, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2983","Oc1cccc(F)c1","InChI=1S/C6H5FO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",9.29,25,"C=0.00045","O5","Approximate","C80","Thermodynamic quantities are also given",,"phenol, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2983","Oc1cccc(F)c1","InChI=1S/C6H5FO/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",8.81,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","J1",,,"phenol, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2984","Oc1ccc(F)cc1","InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.91,25,"C=0.0002","O5","Approximate","B77",,,"phenol, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2984","Oc1ccc(F)cc1","InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.89,25,"C=0.0002","O5","Approximate","C80","Thermodynamic quantities are also given",,"phenol, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2984","Oc1ccc(F)cc1","InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.75,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2984","Oc1ccc(F)cc1","InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",9.46,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","J1",,,"phenol, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2984","Oc1ccc(F)cc1","InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H","pK(excited)",3.5,,"pK of electronically excited singlet state calculated assuming pK=9.8 in ground state","FLU/05","Very uncertain","B25",,,"phenol, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant2985","O=C1C=CC(=NO)C=C1","InChI=1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,9H","pKa1",6.35,"not_stated","Mixed constant","O5","Uncertain","D35",,,"1,4-Benzoquinone, 1-oxime-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2985","O=C1C=CC(=NO)C=C1","InChI=1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,9H","pKa1",6.25,"not_stated","I=0.2(NaCl)","E3bg","Uncertain","C72",,,"1,4-Benzoquinone, 1-oxime-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant2986","O=Nc1ccc(O)cc1","InChI=1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,8H","pKa1",6.361,25,"m=0.00007, I=0.01-0.04","O5a","Reliable","F12",,,"phenol, 4-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2987","O=C(O)c1ccccn1","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","pKaH1",1.03,25,"C=0.01, I=0.11(NaClO4), mixed constants","E3bg","Uncertain","D61",," Other values in K51 and S135","2-Pyridinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Picolinic acid","serjeant",,"AH",, +"serjeant2987","O=C(O)c1ccccn1","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","pKa1",5.3,25,"C=0.01, I=0.11(NaClO4), mixed constants","E3bg","Approximate","D61",," Other values in K51 and S135","2-Pyridinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Picolinic acid","serjeant",,"A","25 (assumed)", +"serjeant2987","O=C(O)c1ccccn1","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","pKaH1",1.07,25,"C=0.05, I=0.5(NaClO4), concentration constants","E3bg","Uncertain","M105",," Other values in K51 and S135","2-Pyridinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Picolinic acid","serjeant",,"AH",, +"serjeant2987","O=C(O)c1ccccn1","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","pKa1",5.25,25,"C=0.05, I=0.5(NaClO4), concentration constants","E3bg","Approximate","M105",," Other values in K51 and S135","2-Pyridinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Picolinic acid","serjeant",,"A","25 (assumed)", +"serjeant2987","O=C(O)c1ccccn1","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","pKaH1",1.36,25,"I=3.0(KBr)","E3bg","Uncertain","P6",," Other values in K51 and S135","2-Pyridinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Picolinic acid","serjeant",,"AH",, +"serjeant2987","O=C(O)c1ccccn1","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","pKa1",5.8,25,"I=3.0(KBr)","E3bg","Approximate","P6",," Other values in K51 and S135","2-Pyridinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Picolinic acid","serjeant",,"A","25 (assumed)", +"serjeant2987","O=C(O)c1ccccn1","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","pKaH1",1.5,18,"I=0.5(NaCl), concentration constants","O5","Uncertain","H50",," Other values in K51 and S135","2-Pyridinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Picolinic acid","serjeant",,"AH","18+2", +"serjeant2987","O=C(O)c1ccccn1","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","pKa1",5.43,18,"I=0.5(NaCl), concentration constants","O5","Uncertain","H50",," Other values in K51 and S135","2-Pyridinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Picolinic acid","serjeant",,"A","18+2", +"serjeant2987","O=C(O)c1ccccn1","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)","pKa1",5.2,25,"C=0.01 or 0.001, I=0.1(KNO3), concentration constant","E3bg","Approximate","T28",," Other values in K51 and S135","2-Pyridinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Picolinic acid","serjeant",,"A",, +"serjeant2988","O=C(O)c1cccnc1","InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)","pKa2",4.78,25,"C=0.00015, I=1.0, mixed constant","O5","Uncertain","S19",,,"3-Pyridinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Nicotinic acid","serjeant",,"A",, +"serjeant2988","O=C(O)c1cccnc1","InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)","pKa2",4.89,,"C=0.00015, I=1.0, mixed constant","E",,"K51",,,"3-Pyridinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Nicotinic acid","serjeant",,"A",, +"serjeant2989","O=C(O)c1ccncc1","InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)","pKa1",4.9,,,"E",,"K51",,,"4-Pyridinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Isonicotinic acid","serjeant",,"A",, +"serjeant2990","Nc1nc(=O)c2[nH]c(=O)cnc2[nH]1","InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)","pKa1",6.25,20,"C=0.001","E3bg","Uncertain","A24",,,"pteridine-4,6(1H,5H)-dione, 2-amino-","['manual_inconsistent']",1,"Xanthopterin","serjeant",,"A",, +"serjeant2990","Nc1nc(=O)c2[nH]c(=O)cnc2[nH]1","InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)","pKa2",9.23,20,"C=0.001","E3bg","Approximate","A24",,,"pteridine-4,6(1H,5H)-dione, 2-amino-","['manual_inconsistent']",1,"Xanthopterin","serjeant",,"A","20 (assumed)", +"serjeant2991","Nc1nc(=O)c2ncc(=O)[nH]c2[nH]1","InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)","pKa1",7.34,20,,"O5","Approximate","P57",,,"pteridine-4,7(1H,8H)-dione, 2-amino-","['manual_inconsistent']",1,"Isoxanthopterin","serjeant",,"A",, +"serjeant2991","Nc1nc(=O)c2ncc(=O)[nH]c2[nH]1","InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)","pKa2",10.06,20,,"O5","Uncertain","P57",,,"pteridine-4,7(1H,8H)-dione, 2-amino-","['manual_inconsistent']",1,"Isoxanthopterin","serjeant",,"A","20 (assumed)", +"serjeant2992","Oc1ccc(Cl)cc1O","InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H","pKa1",8.62,25,"I=0.1 (KCl), concentration constants","O5","Approximate","P63",," Other value in M70","1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2992","Oc1ccc(Cl)cc1O","InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H","pKa2",12.55,25,"I=0.1 (KCl), concentration constants","O5","Approximate","P63",," Other value in M70","1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2992","Oc1ccc(Cl)cc1O","InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H","pKa1",8.43,30,"I=0.1(KNO3), mixed constants","E3bg","Approximate","M123",," Other value in M70","1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2992","Oc1ccc(Cl)cc1O","InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H","pKa2",11.54,30,"I=0.1(KNO3), mixed constants","E3bg","Approximate","M123",," Other value in M70","1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2992","Oc1ccc(Cl)cc1O","InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H","pKa1",8.7,25,"I=0.1 (KCl), concentration constants","E3bg & O5","Uncertain","A1",," Other value in M70","1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2992","Oc1ccc(Cl)cc1O","InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H","pKa2",12.4,25,"I=0.1 (KCl), concentration constants","E3bg & O5","Uncertain","A1",," Other value in M70","1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2993","Oc1ccc(O)c(Cl)c1","InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H","pKa1",8.91,13,"I=0.1 (KCl), mixed constants","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2993","Oc1ccc(O)c(Cl)c1","InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H","pKa2",10.86,13,"I=0.1 (KCl), mixed constants","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2993","Oc1ccc(O)c(Cl)c1","InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H","pKa1",8.81,23,"I=0.1 (KCl), mixed constants","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2993","Oc1ccc(O)c(Cl)c1","InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H","pKa2",10.78,23,"I=0.1 (KCl), mixed constants","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2994","Oc1ccc(Br)cc1O","InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H","pKa1",8.7,25,"I=0.1(KCl), concentration constants","E3bg","Uncertain","A1",,,"1,2-Benzenediol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2994","Oc1ccc(Br)cc1O","InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H","pKa2",12.4,25,"I=0.1(KCl), concentration constants","O5","Uncertain","A1",,,"1,2-Benzenediol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant2995","Oc1ccc(O)c(Br)c1","InChI=1S/C6H5BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H","pKa1",8.78,13,"I=0.1(KCl), mixed constants","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2995","Oc1ccc(O)c(Br)c1","InChI=1S/C6H5BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H","pKa2",10.77,13,"I=0.1(KCl), mixed constants","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2995","Oc1ccc(O)c(Br)c1","InChI=1S/C6H5BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H","pKa1",8.67,22,"I=0.1(KCl), mixed constants","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2995","Oc1ccc(O)c(Br)c1","InChI=1S/C6H5BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H","pKa2",10.68,22,"I=0.1(KCl), mixed constants","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2996","O=[N+]([O-])c1ccccc1O","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","pKa1",7.23,25,"C=0.0002","O5a","Reliable","R37","Thermodynamic quantities are derived from the results"," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2996","O=[N+]([O-])c1ccccc1O","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","pKa1",7.22,25,"C=0.004-0.04","CAL","Approximate","F8","Thermodynamic quantities are also given"," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2996","O=[N+]([O-])c1ccccc1O","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","pKa1",7.21,25,"C=0.004-0.04","O5","Approximate","B77",," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2996","O=[N+]([O-])c1ccccc1O","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","pKa1",7.25,25,"C=0.0002","O5","Approximate","M19",," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2996","O=[N+]([O-])c1ccccc1O","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","pKa1",7.06,25,"I=0.1, mixed constant","O5","Approximate","M19",," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant2996","O=[N+]([O-])c1ccccc1O","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","pKa1",7.08,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","E20",," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2996","O=[N+]([O-])c1ccccc1O","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","pKa1",7.04,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","J1",," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2996","O=[N+]([O-])c1ccccc1O","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","pKa1",7.08,25,"C=0.0002, I=0.5, mixed constant","O5","Approximate","R15",," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2996","O=[N+]([O-])c1ccccc1O","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","pKa1",7.22,25,"C=0.0002, I=0.5, mixed constant","E3bg","Approximate","G21",," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2996","O=[N+]([O-])c1ccccc1O","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","pKa1",7.82,25,"C=0.0002, I=0.5, mixed constant","E3bg","Approximate","G21",," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant2996","O=[N+]([O-])c1ccccc1O","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","pKa1",7.499,5,"C=0.0002","O5a","Reliable","R37","Thermodynamic quantities are derived from the results"," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2996","O=[N+]([O-])c1ccccc1O","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","pKa1",7.424,10,"C=0.0002","O5a","Reliable","R37","Thermodynamic quantities are derived from the results"," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2996","O=[N+]([O-])c1ccccc1O","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","pKa1",7.353,15,"C=0.0002","O5a","Reliable","R37","Thermodynamic quantities are derived from the results"," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2996","O=[N+]([O-])c1ccccc1O","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","pKa1",7.293,20,"C=0.0002","O5a","Reliable","R37","Thermodynamic quantities are derived from the results"," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2996","O=[N+]([O-])c1ccccc1O","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","pKa1",7.18,30,"C=0.0002","O5a","Reliable","R37","Thermodynamic quantities are derived from the results"," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2996","O=[N+]([O-])c1ccccc1O","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","pKa1",7.135,35,"C=0.0002","O5a","Reliable","R37","Thermodynamic quantities are derived from the results"," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2996","O=[N+]([O-])c1ccccc1O","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","pKa1",7.085,40,"C=0.0002","O5a","Reliable","R37","Thermodynamic quantities are derived from the results"," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2996","O=[N+]([O-])c1ccccc1O","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","pKa1",7.043,45,"C=0.0002","O5a","Reliable","R37","Thermodynamic quantities are derived from the results"," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2996","O=[N+]([O-])c1ccccc1O","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","pKa1",6.993,50,"C=0.0002","O5a","Reliable","R37","Thermodynamic quantities are derived from the results"," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2996","O=[N+]([O-])c1ccccc1O","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","pKa1",6.966,55,"C=0.0002","O5a","Reliable","R37","Thermodynamic quantities are derived from the results"," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2996","O=[N+]([O-])c1ccccc1O","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H","pKa1",6.931,60,"C=0.0002","O5a","Reliable","R37","Thermodynamic quantities are derived from the results"," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.355,25,"C=0.0006","O5a","Reliable","R38","Thermodynamic quantities are derived from the results"," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.36,25,"C=0.00038","O5a","Reliable","B97",," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.35,25,"C=0.004-0.04","CAL","Approximate","F8","Thermodynamic quantities are also given"," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.12,25,"I=0.1(NaClO4), concentration constant","O5","Approximate","D34","Thermodynamic quantities are also given"," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.04,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","J1",," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.23,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","E20",," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.18,25,"I=0.5(KNO3), mixed constant","E3bg","Approximate","M5",," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.663,5,"C=0.0006","O5a","Reliable","R38","Thermodynamic quantities are derived from the results"," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.547,10,"C=0.0006","O5a","Reliable","R38","Thermodynamic quantities are derived from the results"," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.475,15,"C=0.0006","O5a","Reliable","R38","Thermodynamic quantities are derived from the results"," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.423,20,"C=0.0006","O5a","Reliable","R38","Thermodynamic quantities are derived from the results"," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.284,30,"C=0.0006","O5a","Reliable","R38","Thermodynamic quantities are derived from the results"," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.232,35,"C=0.0006","O5a","Reliable","R38","Thermodynamic quantities are derived from the results"," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.167,40,"C=0.0006","O5a","Reliable","R38","Thermodynamic quantities are derived from the results"," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.111,45,"C=0.0006","O5a","Reliable","R38","Thermodynamic quantities are derived from the results"," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.624,5,"C=0.00038","O5a","Reliable","B97",," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.553,10,"C=0.00038","O5a","Reliable","B97",," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.485,15,"C=0.00038","O5a","Reliable","B97",," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.421,20,"C=0.00038","O5a","Reliable","B97",," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.303,30,"C=0.00038","O5a","Reliable","B97",," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.249,35,"C=0.00038","O5a","Reliable","B97",," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.198,40,"C=0.00038","O5a","Reliable","B97",," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.149,45,"C=0.00038","O5a","Reliable","B97",," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2997","O=[N+]([O-])c1cccc(O)c1","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","pKa1",8.103,50,"C=0.00038","O5a","Reliable","B97",," Other values in B77 H17 and H51","phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",7.156,25,,"O5","Reliable","A47",," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",7.14,25,"C=0.004-0.04","CAL","Approximate","F8","Thermodynamic quantities are given"," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",7.151,25,"m=0.00007","O5a","Reliable","F12",," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",7.16,25,"C=0.0002","O5","Approximate","M19",," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",6.98,25,"I=0.1, mixed constant","O5","Approximate","M19",," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",7.02,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","J1",," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",6.89,25,"I=0.1(NaClO4), concentration constant","O5","Approximate","D34","Thermodynamic quantities are given"," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",6.96,25,"I=0.5(KNO3), mixed constant","E3bg","Approximate","M5",," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",7.14,25,"I=0.5(KNO3), mixed constant","E3bg","Approximate","G21",," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",7.72,25,"I=0.5(KNO3), mixed constant","E3bg","Approximate","G21",," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",7.501,0,,"O5","Reliable","A47",," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",7.425,5,,"O5","Reliable","A47",," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",7.35,10,,"O5","Reliable","A47",," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",7.281,15,,"O5","Reliable","A47",," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",7.216,20,,"O5","Reliable","A47",," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",7.101,30,,"O5","Reliable","A47",," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",7.046,35,,"O5","Reliable","A47",," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",7.001,40,,"O5","Reliable","A47",," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",6.958,45,,"O5","Reliable","A47",," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",6.914,50,,"O5","Reliable","A47",," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",6.875,55,,"O5","Reliable","A47",," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2998","O=[N+]([O-])c1ccc(O)cc1","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H","pKa1",6.839,60,,"O5","Reliable","A47",," Other values in D27 B77 E20 H17 H51 S88 W12 and W32","phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2999","O=C(O)c1ncccc1O","InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)","pKa2",5.17,25,"C=0.01, I=0.1(NaClO4), mixed constants","E3bg","Approximate","D61",,,"2-Pyridinecarboxylic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant2999","O=C(O)c1ncccc1O","InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)","pKa3",10.76,25,"C=0.01, I=0.1(NaClO4), mixed constants","E3bg","Approximate","D61",,,"2-Pyridinecarboxylic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3000","O=C(O)c1ccc(O)nc1","InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)","pKa1",3.82,20,"C=0.005","E3bg","Approximate","A18",,,"3-Pyridinecarboxylic acid, 6-hydroxy-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3001","O=C(O)c1ccncc1O","InChI=1S/C6H5NO3/c8-5-3-7-2-1-4(5)6(9)10/h1-3,8H,(H,9,10)","pKaH1",0.1,25,"I=0.1 (KCl), mixed constants","O5","Approximate","F35a",,,"4-Pyridinecarboxylic acid, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant3001","O=C(O)c1ccncc1O","InChI=1S/C6H5NO3/c8-5-3-7-2-1-4(5)6(9)10/h1-3,8H,(H,9,10)","pKa2",11.3,25,"I=0.1 (KCl), mixed constants","O5","Approximate","F35a",,,"4-Pyridinecarboxylic acid, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3001","O=C(O)c1ccncc1O","InChI=1S/C6H5NO3/c8-5-3-7-2-1-4(5)6(9)10/h1-3,8H,(H,9,10)","pKa1",4.83,25,"I=0.1 (KCl), mixed constants","E3bg","Approximate","F35a",,,"4-Pyridinecarboxylic acid, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant3002","O=C(O)c1cccc[n+]1[O-]","InChI=1S/C6H5NO3/c8-6(9)5-3-1-2-4-7(5)10/h1-4H,(H,8,9)","pKa1",3.64,,,"E",,"K51",,,"2-Pyridinecarboxylic acid N-oxide","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Picolinic acid N-oxide","serjeant",,"A",, +"serjeant3003","O=C(O)c1ccc[n+]([O-])c1","InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)","pKaH(N+-OH)",2.74,,"Conditions not stated","E","Uncertain","D52",,,"3-Pyridinecarboxylic acid N-oxide","['manual_inconsistent']",1,"Nicotinic acid N-oxide","serjeant",,"AH",, +"serjeant3003","O=C(O)c1ccc[n+]([O-])c1","InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)","pKaH(N+-OH)",2.63,,"Conditions not stated","E",,"K51",,,"3-Pyridinecarboxylic acid N-oxide","['manual_inconsistent']",1,"Nicotinic acid N-oxide","serjeant",,"AH",, +"serjeant3004","O=C(O)c1cc[n+]([O-])cc1","InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)","pKa1",2.9,,,"E",,"K51",,,"4-Pyridinecarboxylic acid N-oxide","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Isonicotinic acid N-oxide","serjeant",,"A",, +"serjeant3005","Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1","InChI=1S/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)","pKa1",7.6,20,,"O5/O6","Uncertain","P56",,,"pteridine-4,6,7(1H,5H,8H)-trione, 2-amino-","['manual_inconsistent']",1,"Leucopterin","serjeant",,"A",, +"serjeant3005","Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1","InChI=1S/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)","pKa3",13.6,20,,"O5/O6","Uncertain","P56",,,"pteridine-4,6,7(1H,5H,8H)-trione, 2-amino-","['manual_inconsistent']",1,"Leucopterin","serjeant",,"A",, +"serjeant3005","Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1","InChI=1S/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)","pKa2",9.78,20,,"O5/O6","Approximate","P56",,,"pteridine-4,6,7(1H,5H,8H)-trione, 2-amino-","['manual_inconsistent']",1,"Leucopterin","serjeant",,"A","20 (assumed)", +"serjeant3008","O=c1cc(CCl)occ1O","InChI=1S/C6H5ClO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2","pKa1",7.4,25,"I=0.5(NaCl), mixed constant","E3bg & O5","Approximate","C46",,,"4H-Pyran-4-one, 6-chloromethyl-3-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Chlorokojic acid","serjeant",,"A",, +"serjeant3008","O=c1cc(CCl)occ1O","InChI=1S/C6H5ClO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2","pKaH1",-1.71,25,"In aq.H2SO4 solutions, Ho scale","O6","Uncertain","C47",,,"4H-Pyran-4-one, 6-chloromethyl-3-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Chlorokojic acid","serjeant",,"AH",,"aq.H2SO4" +"serjeant3008","O=c1cc(CCl)occ1O","InChI=1S/C6H5ClO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2","pKa1",7.7,25,"I=0.01-0.5(NaCl)","E3bg","Approximate","C47",,,"4H-Pyran-4-one, 6-chloromethyl-3-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Chlorokojic acid","serjeant",,"A","25 (assumed)", +"serjeant3009","O=c1cc(CI)occ1O","InChI=1S/C6H5IO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2","pKa1",7.5,25,"I=0.5(NaCl), mixed constant","E3bg & O5","Approximate","C46",,,"4H-Pyran-4-one, 3-hydroxy-6-iodomethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,"Iodokojic acid","serjeant",,"A",, +"serjeant3009","O=c1cc(CI)occ1O","InChI=1S/C6H5IO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2","pKaH1",-1.6,25,"In aq. H2SO4 solution, Ho scale","O6","Uncertain","C47",,,"4H-Pyran-4-one, 3-hydroxy-6-iodomethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,"Iodokojic acid","serjeant",,"AH",,"H2SO4" +"serjeant3009","O=c1cc(CI)occ1O","InChI=1S/C6H5IO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2","pKa1",7.8,25,"I=0.01-0.5(NaCl)","E3bg","Approximate","C47",,,"4H-Pyran-4-one, 3-hydroxy-6-iodomethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,"Iodokojic acid","serjeant",,"A","25 (assumed)", +"serjeant3010","O=[N+]([O-])c1cccc(O)c1O","InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H","pKa1",6.5,30,"I=0.1(NaClO4), mixed constants","E","Uncertain","M59",,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3010","O=[N+]([O-])c1cccc(O)c1O","InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H","pKa2",11.48,30,"I=0.1(NaClO4), mixed constants","E","Uncertain","M59",,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3010","O=[N+]([O-])c1cccc(O)c1O","InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H","pKa1",6.49,25,"I=0.1(NaClO4)","O5","Uncertain","S128",,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3010","O=[N+]([O-])c1cccc(O)c1O","InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H","pKa2",11.83,25,"I=0.1(NaClO4)","O5","Uncertain","S128",,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3010","O=[N+]([O-])c1cccc(O)c1O","InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H","pKa1",6.76,20,"I=0.1, mixed constants","E3bg","Uncertain","N24",,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3010","O=[N+]([O-])c1cccc(O)c1O","InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H","pKa2",11.78,20,"I=0.1, mixed constants","E3bg","Uncertain","N24",,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3011","O=[N+]([O-])c1ccc(O)c(O)c1","InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H","pKa1",6.78,25,"I=0.1 (KCl), concentration constants","O5","Approximate","P63",," Other values in A1 B27 and B28","1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3011","O=[N+]([O-])c1ccc(O)c(O)c1","InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H","pKa2",10.9,25,"I=0.1 (KCl), concentration constants","O5","Approximate","P63",," Other values in A1 B27 and B28","1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3011","O=[N+]([O-])c1ccc(O)c(O)c1","InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H","pKa1",6.59,30,"I=0.1(KNO3), mixed constants","E3bg","Approximate","M123",," Other values in A1 B27 and B28","1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3011","O=[N+]([O-])c1ccc(O)c(O)c1","InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H","pKa2",10.75,30,"I=0.1(KNO3), mixed constants","E3bg","Approximate","M123",," Other values in A1 B27 and B28","1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3011","O=[N+]([O-])c1ccc(O)c(O)c1","InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H","pKa1",7.19,19,"I=0.1","E3bg","Uncertain","S128",," Other values in A1 B27 and B28","1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3011","O=[N+]([O-])c1ccc(O)c(O)c1","InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H","pKa2",11.29,19,"I=0.1","E3bg","Uncertain","S128",," Other values in A1 B27 and B28","1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3011","O=[N+]([O-])c1ccc(O)c(O)c1","InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H","pKa1",6.63,30,"I=0.1(NaClO4), mixed constants","E","Uncertain","M59",," Other values in A1 B27 and B28","1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3011","O=[N+]([O-])c1ccc(O)c(O)c1","InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H","pKa2",10.59,30,"I=0.1(NaClO4), mixed constants","E","Uncertain","M59",," Other values in A1 B27 and B28","1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3012","O=[N+]([O-])c1c(O)cccc1O","InChI=1S/C6H5NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H","pKa1",6.37,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3012","O=[N+]([O-])c1c(O)cccc1O","InChI=1S/C6H5NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H","pKa2",9.46,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3013","O=[N+]([O-])c1ccc(O)cc1O","InChI=1S/C6H5NO4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H","pKa1",6.15,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3013","O=[N+]([O-])c1ccc(O)cc1O","InChI=1S/C6H5NO4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H","pKa2",9.37,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3014","O=[N+]([O-])c1cc(O)cc(O)c1","InChI=1S/C6H5NO4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H","pKa1",6.59,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol, 5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3014","O=[N+]([O-])c1cc(O)cc(O)c1","InChI=1S/C6H5NO4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H","pKa2",9.24,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol, 5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3015","O=[N+]([O-])c1cc(O)ccc1O","InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H","pKa1",7.57,10,"I=0.1 (KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3015","O=[N+]([O-])c1cc(O)ccc1O","InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H","pKa1",7.47,20,"I=0.1 (KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3015","O=[N+]([O-])c1cc(O)ccc1O","InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H","pKa2",10.11,20,"I=0.1 (KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3015","O=[N+]([O-])c1cc(O)ccc1O","InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H","pKa1",7.37,30,"I=0.1 (KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3015","O=[N+]([O-])c1cc(O)ccc1O","InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H","pKa1",7.47,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3015","O=[N+]([O-])c1cc(O)ccc1O","InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H","pKa2",10.11,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3016","O=C(O)c1c[n+]([O-])ccc1O","InChI=1S/C6H5NO4/c8-5-1-2-7(11)3-4(5)6(9)10/h1-3,8H,(H,9,10)","pKaH(N+-OH)",3.08,,"Conditions not stated","E","Uncertain","D52",,,"3-Pyridinecarboxylic acid, N-oxide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3017","Nc1[nH]c(=O)c(C(=O)O)nc1C=O","InChI=1S/C6H5N3O4/c7-4-2(1-10)8-3(6(12)13)5(11)9-4/h1H,(H,12,13)(H3,7,9,11)","pKaH1",3.71,20,"C=0.0001 in 0.01M buffer","O5","Approximate","A39",,,"2-Pyrazinecarboxylic acid, 5-amino-6-formyl-3,4-dihydro-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3017","Nc1[nH]c(=O)c(C(=O)O)nc1C=O","InChI=1S/C6H5N3O4/c7-4-2(1-10)8-3(6(12)13)5(11)9-4/h1H,(H,12,13)(H3,7,9,11)","pKa1",7.63,20,"C=0.0001 in 0.01M buffer","O5","Approximate","A39",,,"2-Pyrazinecarboxylic acid, 5-amino-6-formyl-3,4-dihydro-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3018","Nc1ncc(Sc2ccccc2N)c(O)n1","InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)","pKa1",8,30,"Mixed constant","E3d","Uncertain","G1",,,"phenol, 3-perchloryl-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3019","Nc1ncc(Sc2ccccc2N)c(O)n1","InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)","pKa1",7.62,30,"Mixed constant","E3d","Uncertain","G1",,,"phenol, 4-perchloryl-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3020","Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O","InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2","pKa1",1,"not_stated","C=0.003, I=0.5(NaClO4)","O5","Uncertain","P16",,,"phenol, 2-amino-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3021","Sc1cccc(Cl)c1","InChI=1S/C6H5ClS/c7-5-2-1-3-6(8)4-5/h1-4,8H","pKa1",5.78,25,"m=0.0001","O5a","Reliable","D28",,,"benzenethiol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3022","Sc1ccc(Cl)cc1","InChI=1S/C6H5ClS/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",6.135,25,"m=0.001","O5a","Reliable","D28",,,"benzenethiol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3022","Sc1ccc(Cl)cc1","InChI=1S/C6H5ClS/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",5.7,35,"I=1.0","O5","Approximate","M81",,,"benzenethiol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3022","Sc1ccc(Cl)cc1","InChI=1S/C6H5ClS/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",5.9,,"Conditions not stated","O5","Uncertain","D9",,,"benzenethiol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3023","Sc1ccc(Br)cc1","InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H","pKa1",6.02,25,"m=0.0001","O5a","Reliable","D28",,,"benzenethiol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3025","ON=Cc1cccnc1","InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H","pKaH1",4.1,25,"C=0.005-0.01, I=0.5(KNO3), mixed constants","E3bg","Uncertain","L65",,,"3-Pyridinecarbaldehyde oxime","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3025","ON=Cc1cccnc1","InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H","pKa1",10.1,25,"C=0.005-0.01, I=0.5(KNO3), mixed constants","E3bg","Uncertain","L65",,,"3-Pyridinecarbaldehyde oxime","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3025","ON=Cc1cccnc1","InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H","pKa1",10.2,"not_stated","C=0.04","E3bg","Uncertain","W36",,,"3-Pyridinecarbaldehyde oxime","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3026","ON=Cc1ccncc1","InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H","pKaH1",4.9,25,"C=0.005-0.01, I=0.5(KNO3), mixed constants","E3bg","Uncertain","L65",,,"4-Pyridinecarbaldehyde oxime","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3026","ON=Cc1ccncc1","InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H","pKa1",9.6,25,"C=0.005-0.01, I=0.5(KNO3), mixed constants","E3bg","Uncertain","L65",,,"4-Pyridinecarbaldehyde oxime","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3026","ON=Cc1ccncc1","InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H","pKa1",10.2,"not_stated","C=0.04","E3bg","Uncertain","W36",,,"4-Pyridinecarbaldehyde oxime","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3027","NC(=O)c1ccncc1","InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)","pKa1",11.47,25,"C=0.0002, I=0.07(KCl), mixed constant","O5","Approximate","T42",,,"4-Pyridinecarboxamide","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Isonicotinamide","serjeant",,"A",, +"serjeant3027","NC(=O)c1ccncc1","InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)","pKa1",11.58,25,"C=0.0002, I=0.07(KCl), mixed constant","O5","Approximate","T42",,,"4-Pyridinecarboxamide","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Isonicotinamide","serjeant",,"A",, +"serjeant3028","Cn1cnc2nc[nH]c2c1=O","InChI=1S/C6H6N4O/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3H,1H3,(H,7,8)","pKa1",8.8,"not_stated","Mixed constant (?)","O5","Uncertain","B66",,,"purin-6(1H)-one, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3029","Cn1cnc2nc[nH]c(=O)c21","InChI=1S/C6H6N4O/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)","pKa1",9.4,"not_stated","Mixed constant(?)","O5","Uncertain","B66",,,"purin-6(1H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3030","Cn1cnc2c(=O)[nH]cnc21","InChI=1S/C6H6N4O/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)","pKa1",10.3,"not_stated","Mixed constant(?)","O5","Uncertain","B66",,,"purin-6(1H)-one, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3031","Cn1cnc(=O)c2[nH]cnc21","InChI=1S/C6H6N4O/c1-10-3-9-6(11)4-5(10)8-2-7-4/h2-3H,1H3,(H,7,8)","pKa1",8.4,"not_stated","Mixed constant(?)","O5","Uncertain","B66",,,"purin-6(3H)-one, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3032","Cn1cnc2nc(=O)[nH]c-2c1","InChI=1S/C6H6N4O/c1-10-2-4-5(7-3-10)9-6(11)8-4/h2-3H,1H3,(H,8,11)","pKa1",9.8,,"Conditions not stated","O5","Uncertain","L42",,,"purin-8(1H)-one, 1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3033","Cn1cncc2[nH]c(=O)nc1-2","InChI=1S/C6H6N4O/c1-10-3-7-2-4-5(10)9-6(11)8-4/h2-3H,1H3,(H,8,11)","pKa1",10.5,,"Conditions not stated","O5","Uncertain","L42",,,"purin-8(3H)-one, 3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3034","Cn1c(=O)[nH]c2ncncc21","InChI=1S/C6H6N4O/c1-10-4-2-7-3-8-5(4)9-6(10)11/h2-3H,1H3,(H,7,8,9,11)","pKa1",8,,"Conditions not stated","O5","Uncertain","L42",,,"purin-8(7H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3035","Cn1c(=O)[nH]c2cncnc21","InChI=1S/C6H6N4O/c1-10-5-4(9-6(10)11)2-7-3-8-5/h2-3H,1H3,(H,9,11)","pKa1",9.2,,"Conditions not stated","O5","Uncertain","L42",,,"purin-8(7H)-one, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3036","Cn1[nH]cc2c(=O)ncnc1-2","InChI=1S/C6H6N4O/c1-10-5-4(2-9-10)6(11)8-3-7-5/h2-3,9H,1H3","pKa1",9.26,20,"C=0.0001 in 0.01M buffer","O5","Approximate","L78",,,"1H-Pyrazolo[3,4-d]pyrimidin-4(2H)-one, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3037","Cc1cc(=O)n2[nH]cnc2n1","InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3H,1H3,(H,7,8,9)","pKa1",6.22,20,"I=0.1(KNO3)","E3bg","Approximate","O22",,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3037","Cc1cc(=O)n2[nH]cnc2n1","InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3H,1H3,(H,7,8,9)","pKa1",6.19,25,"I=0.1(KNO3)",,,"F3",,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3037","Cc1cc(=O)n2[nH]cnc2n1","InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3H,1H3,(H,7,8,9)","pKa1",6.09,35,"I=0.1(KNO3)",,,"F3",,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3037","Cc1cc(=O)n2[nH]cnc2n1","InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3H,1H3,(H,7,8,9)","pKa1",6.01,45,"I=0.1(KNO3)",,,"F3",,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3038","Cc1n[nH]c2nc(N)nc(=O)c-2n1","InChI=1S/C6H6N6O/c1-2-8-3-4(12-11-2)9-6(7)10-5(3)13/h1H3,(H3,7,9,10,12,13)","pKaH1",1.14,20,"I=0.01, mixed constants","O5","Uncertain","B139",,,"pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one, 7-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3038","Cc1n[nH]c2nc(N)nc(=O)c-2n1","InChI=1S/C6H6N6O/c1-2-8-3-4(12-11-2)9-6(7)10-5(3)13/h1H3,(H3,7,9,10,12,13)","pKa1",6.95,20,"I=0.01, mixed constants","O5","Uncertain","B139",,,"pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one, 7-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3039","NC(=O)c1cc2[nH]nnc2nc1N","InChI=1S/C6H6N6O/c7-4-2(5(8)13)1-3-6(9-4)11-12-10-3/h1H,(H2,8,13)(H3,7,9,10,11,12)","pKa1",5.35,20,"C=0.00025","O5","Approximate","A34",,,"1H-1,2,3-Triazolo[4,5-b]pyridine-6-carboxamide, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3041","Cc1cnc(C(=O)O)cn1","InChI=1S/C6H6N2O2/c1-4-2-8-5(3-7-4)6(9)10/h2-3H,1H3,(H,9,10)","pKa1",2.85,,,"O",,"S12",,,"2-Pyrazinecarboxylic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3042","ON=Cc1ncccc1O","InChI=1S/C6H6N2O2/c9-6-2-1-3-7-5(6)4-8-10/h1-4,9-10H","pK(OH)",8.1,25,"C=0.04","E3bg","Uncertain","W36",,,"2-Pyridinecarbaldehyde oxime, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant3043","O=C(NO)c1ccccn1","InChI=1S/C6H6N2O2/c9-6(8-10)5-3-1-2-4-7-5/h1-4,10H,(H,8,9)","pKa1",8.5,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","G38",,,"2-Pyridinecarbohydroxamic acid","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,"Picolinoylhydroxamic acid","serjeant",,"A",, +"serjeant3043","O=C(NO)c1ccccn1","InChI=1S/C6H6N2O2/c9-6(8-10)5-3-1-2-4-7-5/h1-4,10H,(H,8,9)","pKa1",8.7,"not_stated","C=0.04, I=0.1 (KCl)","E3bg","Uncertain","H2",,,"2-Pyridinecarbohydroxamic acid","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,"Picolinoylhydroxamic acid","serjeant",,"A",, +"serjeant3044","O=C(NO)c1cccnc1","InChI=1S/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)","pKa1",8.09,25,"I=0.1(NaClO4)","O5","Approximate","R48",,,"3-Pyridinecarbohydroxamic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,"Nicotinohydroxamic acid","serjeant",,"A",, +"serjeant3044","O=C(NO)c1cccnc1","InChI=1S/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)","pKaH1",3.75,30,"I=0.1(NaClO4)","E3bg","Approximate","D63",,,"3-Pyridinecarbohydroxamic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,"Nicotinohydroxamic acid","serjeant",,"AH",, +"serjeant3044","O=C(NO)c1cccnc1","InChI=1S/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)","pKa1",7.6,30,"I=0.1(NaClO4)","E3bg","Approximate","D63",,,"3-Pyridinecarbohydroxamic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,"Nicotinohydroxamic acid","serjeant",,"A",, +"serjeant3044","O=C(NO)c1cccnc1","InChI=1S/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)","pKa1",8.3,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","G38",,,"3-Pyridinecarbohydroxamic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,"Nicotinohydroxamic acid","serjeant",,"A",, +"serjeant3044","O=C(NO)c1cccnc1","InChI=1S/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)","pKa1",8.3,"not_stated","C=0.04, I=0.1(KCl)","E3bg","Uncertain","H2",,,"3-Pyridinecarbohydroxamic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,"Nicotinohydroxamic acid","serjeant",,"A",, +"serjeant3045","O=C(NO)c1ccncc1","InChI=1S/C6H6N2O2/c9-6(8-10)5-1-3-7-4-2-5/h1-4,10H,(H,8,9)","pKa1",7.85,25,"C=0.01, I=0.1 (KCl), mixed constant","E3bg","Approximate","G38",,,"4-Pyridinecarbohydroxamic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"Isonicotinoylhydroxamic acid","serjeant",,"A",, +"serjeant3045","O=C(NO)c1ccncc1","InChI=1S/C6H6N2O2/c9-6(8-10)5-1-3-7-4-2-5/h1-4,10H,(H,8,9)","pKa1",7.8,"not_stated","C=0.04, I=0.1 (KCl)","E3bg","Uncertain","H2",,,"4-Pyridinecarbohydroxamic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"Isonicotinoylhydroxamic acid","serjeant",,"A",, +"serjeant3046","O=C1CNC2=CNC(=O)NC2=N1","InChI=1S/C6H6N4O2/c11-4-2-7-3-1-8-6(12)10-5(3)9-4/h1,7H,2H2,(H2,8,9,10,11,12)","pKa1",5.84,20,"I=0.01","O5","Approximate","A31",,,"pteridine-2,7(1H,3H)-dione, 5,6-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3047","O=C1CNc2[nH]cnc(=O)c2N1","InChI=1S/C6H6N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h2H,1H2,(H,10,11)(H2,7,8,9,12)","pKa1",9.14,20,"I=0.01","O5","Approximate","A31",,,"pteridine-4,6(1H,5H)-dione, 7,8-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3048","O=C1CNc2c([nH]cnc2=O)N1","InChI=1S/C6H6N4O2/c11-3-1-7-4-5(10-3)8-2-9-6(4)12/h2,7H,1H2,(H2,8,9,10,11,12)","pKa1",8.45,20,"C=0.002","E3bg","Approximate","A31",,,"pteridine-4,7(1H,8H)-dione, 5,6-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3049","O=C1Nc2nccnc2C(O)N1","InChI=1S/C6H6N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2,5,11H,(H2,8,9,10,12)","pKa1",11.05,20,"C=0.0001","O5","Approximate","A28",,,"pteridin-2(1H)-one, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3050","O=C1Nc2cncnc2NC1O","InChI=1S/C6H6N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2,6,12H,(H,9,11)(H,7,8,10)","pKa1",9.9,20,"C=0.0001","O5","Approximate","A28",,,"pteridin-6(5H)-one, 7,8-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3051","Cn1c(=O)[nH]c2nc[nH]c2c1=O","InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)","pKa1",7.9,20,"Conditions not stated","E3bg/O5","Uncertain","P55",,,"purine-2,6(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3051","Cn1c(=O)[nH]c2nc[nH]c2c1=O","InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)","pKa2",12.2,20,"Conditions not stated","E3bg/O5","Uncertain","P55",,,"purine-2,6(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3051","Cn1c(=O)[nH]c2nc[nH]c2c1=O","InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)","pKa1",7.9,,"Conditions not stated","O5","Uncertain","L39",,,"purine-2,6(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3051","Cn1c(=O)[nH]c2nc[nH]c2c1=O","InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)","pKa2",11.8,,"Conditions not stated","O5","Uncertain","L39",,,"purine-2,6(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3052","Cn1c(=O)[nH]c(=O)c2[nH]cnc21","InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)","pKa1",8.45,20,"Conditions not stated","E3bg","Approximate","P55",,,"purine-2,6(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3052","Cn1c(=O)[nH]c(=O)c2[nH]cnc21","InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)","pKa2",11.92,20,"Conditions not stated","O5","Uncertain","P55",,,"purine-2,6(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3052","Cn1c(=O)[nH]c(=O)c2[nH]cnc21","InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)","pKa1",8.5,,"Conditions not stated","O5","Uncertain","L39",,,"purine-2,6(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3052","Cn1c(=O)[nH]c(=O)c2[nH]cnc21","InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)","pKa2",11.5,,"Conditions not stated","O5","Uncertain","L39",,,"purine-2,6(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3053","Cn1cnc2[nH]c(=O)[nH]c(=O)c21","InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)","pKa1",8.42,20,"Conditions not stated","E3bg","Approximate","P55",,,"purine-2,6(1H,3H)-dione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3053","Cn1cnc2[nH]c(=O)[nH]c(=O)c21","InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)","pKa2",">13",20,"Conditions not stated","O5","Uncertain","P55",,,"purine-2,6(1H,3H)-dione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3053","Cn1cnc2[nH]c(=O)[nH]c(=O)c21","InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)","pKa1",8.4,,"Conditions not stated","O5","Uncertain","L39",,,"purine-2,6(1H,3H)-dione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3053","Cn1cnc2[nH]c(=O)[nH]c(=O)c21","InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)","pKa2",10.5,,"Conditions not stated","O5","Uncertain","L39",,,"purine-2,6(1H,3H)-dione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3054","Cn1cnc2c(=O)[nH]c(=O)[nH]c21","InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12)","pKa1",6.12,20,"Conditions not stated","E3bg","Approximate","P55",,,"purine-2,6(1H,3H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3054","Cn1cnc2c(=O)[nH]c(=O)[nH]c21","InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12)","pKa2",">13",20,"Conditions not stated","O5","Uncertain","P55",,,"purine-2,6(1H,3H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3054","Cn1cnc2c(=O)[nH]c(=O)[nH]c21","InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12)","pKa1",5.9,,"Conditions not stated","O5","Uncertain","L39",,,"purine-2,6(1H,3H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3054","Cn1cnc2c(=O)[nH]c(=O)[nH]c21","InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12)","pKa2",10.5,,"Conditions not stated","O5","Uncertain","L39",,,"purine-2,6(1H,3H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3055","Cn1cc2[nH]c(=O)nc-2[nH]c1=O","InChI=1S/C6H6N4O2/c1-10-2-3-4(9-6(10)12)8-5(11)7-3/h2H,1H3,(H2,7,8,9,11,12)","pKa1",7.94,20,"C=0.0025","E3bg","Approximate","B128",,,"purine-2,8(1H,7H)-dione, 1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3056","Cn1c2nc(=O)[nH]c-2c[nH]c1=O","InChI=1S/C6H6N4O2/c1-10-4-3(2-7-6(10)12)8-5(11)9-4/h2H,1H3,(H,7,12)(H,8,11)","pKa1",8.39,20,"C=0.0025","E3bg","Approximate","B128",,,"purine-2,8(3H,7H)-dione, 3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3057","Cn1c(=O)[nH]c2cnc(=O)[nH]c21","InChI=1S/C6H6N4O2/c1-10-4-3(8-6(10)12)2-7-5(11)9-4/h2H,1H3,(H,8,12)(H,7,9,11)","pKa1",8.74,20,"C=0.0020","E3bg","Approximate","B128",,,"purine-2,8(3H,7H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3057","Cn1c(=O)[nH]c2cnc(=O)[nH]c21","InChI=1S/C6H6N4O2/c1-10-4-3(8-6(10)12)2-7-5(11)9-4/h2H,1H3,(H,8,12)(H,7,9,11)","pKa2",11.5,20,"C=0.0020","E3bg","Uncertain","B128",,,"purine-2,8(3H,7H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3058","OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO","InChI=1S/C6H6F8O2/c7-3(8,1-15)5(11,12)6(13,14)4(9,10)2-16/h15-16H,1-2H2","pKa1",12.1,25,,"E3bg","Very uncertain","M4",,,"1,6-Hexanediol, 2,2,3,3,4,4,5,5-octafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3058","OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO","InChI=1S/C6H6F8O2/c7-3(8,1-15)5(11,12)6(13,14)4(9,10)2-16/h15-16H,1-2H2","pKa2",12.8,25,,"E3bg","Very uncertain","M4",,,"1,6-Hexanediol, 2,2,3,3,4,4,5,5-octafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3059","O=C(O)Cc1cccs1","InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)","pKa1",3.89,25,,,"Uncertain","I3",,,"acetic acid, 2-(2-thienyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3060","O=S(O)c1ccccc1","InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)","pKa1",1.29,20,"C=0.02, mixed constant","E3bg","Approximate","R54",,,"Benzenesulfinic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3060","O=S(O)c1ccccc1","InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)","pKa1",2.76,25,"I=0.005","E3bg","Uncertain","D23",,,"Benzenesulfinic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3060","O=S(O)c1ccccc1","InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)","pKa1",1.84,25,"Some oxidation said to occur on drying","E3bg","Uncertain","B180",,,"Benzenesulfinic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3060","O=S(O)c1ccccc1","InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)","pKa1",2.16,25,"Some oxidation said to occur on drying","E3bg","Uncertain","B180",,,"Benzenesulfinic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3061","Cc1csc(C(=O)O)c1","InChI=1S/C6H6O2S/c1-4-2-5(6(7)8)9-3-4/h2-3H,1H3,(H,7,8)","pKa1",3.59,25,"C=0.005, mixed constant +Value in mixed solvent also given","E3bg","Approximate","B188",,,"2-Thiophenecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3061","Cc1csc(C(=O)O)c1","InChI=1S/C6H6O2S/c1-4-2-5(6(7)8)9-3-4/h2-3H,1H3,(H,7,8)","pKa1",3.56,25,"C=0.01","E3bg","Approximate","O28",,,"2-Thiophenecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3061","Cc1csc(C(=O)O)c1","InChI=1S/C6H6O2S/c1-4-2-5(6(7)8)9-3-4/h2-3H,1H3,(H,7,8)","pKa1",3.76,25,"C=0.01",,,"I3",,,"2-Thiophenecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3062","Cc1ccc(C(=O)O)s1","InChI=1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","pKa1",3.7,25,"C=0.005, mixed constant","E3bg","Approximate","B188","Value in mixed solvent is also given",,"2-Thiophenecarboxylic acid, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3062","Cc1ccc(C(=O)O)s1","InChI=1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","pKa1",3.76,25,"C=0.005, mixed constant",,,"I3",,,"2-Thiophenecarboxylic acid, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3063","O=[Se](O)c1ccccc1","InChI=1S/C6H6O2Se/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)","pKa1",4.7,25,"I=0.005, in 4% methanolic solution","E3bg","Approximate","D23",,,"Benzeneseleninic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"methanolic" +"serjeant3064","Cc1ccc(C(=O)O)[se]1","InChI=1S/C6H6O2Se/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","pKa1",3.82,25,,,,"S99",,,"2-Selenofurancarboxylic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3065a","[C@@H]12C(NC([C@H]2NC(C1)=O)=O)=O","InChI=1S/C6H6N2O3/c9-3-1-2-4(7-3)6(11)8-5(2)10/h2,4H,1H2,(H,7,9)(H,8,10,11)/t2-,4+/m1/s1","pKa1",8.15,,,"E3bg","Uncertain","C62",,,"3,6-Diazabicyclo[3.3.0]octane-2,4,7-trione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3066","COC(=O)c1cnc(=O)[nH]c1","InChI=1S/C6H6N2O3/c1-11-5(9)4-2-7-6(10)8-3-4/h2-3H,1H3,(H,7,8,10)","pKaH1",0.65,,"Conditions not stated",,"Uncertain","S136",,,"Methyl (1,2-dihydro-2-oxopyrimidin-5-yl)carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3066","COC(=O)c1cnc(=O)[nH]c1","InChI=1S/C6H6N2O3/c1-11-5(9)4-2-7-6(10)8-3-4/h2-3H,1H3,(H,7,8,10)","pKa1",7.29,,"Conditions not stated",,"Uncertain","S136",,,"Methyl (1,2-dihydro-2-oxopyrimidin-5-yl)carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3067","Nc1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2","pKa1",7.81,25,"C=0.0002, I=0.5, mixed constant","O5","Approximate","R15",,,"phenol, 4-amino-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3068","Nc1cc[n+]([O-])cc1C(=O)O","InChI=1S/C6H6N2O3/c7-5-1-2-8(11)3-4(5)6(9)10/h1-3H,7H2,(H,9,10)","pK(N+-OH)",3.98,,"Conditions not stated","E","Uncertain","D52",,,"3-Pyridinecarboxylic acid, N-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant3069","O=C1Nc2cnc(=O)[nH]c2NC1O","InChI=1S/C6H6N4O3/c11-4-5(12)9-3-2(8-4)1-7-6(13)10-3/h1,5,12H,(H,8,11)(H2,7,9,10,13)","pKa1",9.44,20,"C=0.0001","O5","Approximate","A28",,,"pteridine-2,6(1H,5H)-dione, 7,8-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3069","O=C1Nc2cnc(=O)[nH]c2NC1O","InChI=1S/C6H6N4O3/c11-4-5(12)9-3-2(8-4)1-7-6(13)10-3/h1,5,12H,(H,8,11)(H2,7,9,10,13)","pKa2",11.5,20,"C=0.0001","O5","Approximate","A28",,,"pteridine-2,6(1H,5H)-dione, 7,8-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3070","O=C1CNc2[nH]c(=O)[nH]c(=O)c2N1","InChI=1S/C6H6N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h1H2,(H,8,11)(H3,7,9,10,12,13)","pKa1",7.07,20,"I=0.01","O5","Approximate","A31",,,"pteridine-2,4,6(1H,3H,5H)-trione, 7,8-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3071","Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O","InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)","pKa1",5.75,"not_stated","Mixed constants","O5","Uncertain","B65",,,"purine-2,6,8(1H,3H,7H)-trione, 1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3071","Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O","InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)","pKa2",10.6,"not_stated","Mixed constants","O5","Uncertain","B65",,,"purine-2,6,8(1H,3H,7H)-trione, 1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3072","Cn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21","InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)","pKa1",6.2,,"Conditions not stated","O5","Uncertain","J13",,,"purine-2,6,8(1H,3H,7H)-trione, 3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3072","Cn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21","InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)","pKa1",5.75,"not stated","Mixed constants","O5","Uncertain","B65",,,"purine-2,6,8(1H,3H,7H)-trione, 3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3072","Cn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21","InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)","pKa2",">12","not stated","Mixed constants","O5","Uncertain","B65",,,"purine-2,6,8(1H,3H,7H)-trione, 3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3073","Cn1c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c21","InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)","pKaH1",5.5,,"Conditions not stated","O5","Uncertain","J13",,,"purine-2,6,8(1H,3H,7H)-trione, 7-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"AH",, +"serjeant3073","Cn1c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c21","InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)","pKa1",10.6,,"Conditions not stated","O5","Uncertain","J13",,,"purine-2,6,8(1H,3H,7H)-trione, 7-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3073","Cn1c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c21","InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)","pKaH1",5.6,"not_stated","Mixed constants","O5","Uncertain","D38",,,"purine-2,6,8(1H,3H,7H)-trione, 7-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"AH",, +"serjeant3073","Cn1c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c21","InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)","pKa1",10.3,"not_stated","Mixed constants","O5","Uncertain","D38",,,"purine-2,6,8(1H,3H,7H)-trione, 7-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3074","COc1ccc(C(=O)O)s1","InChI=1S/C6H6O3S/c1-9-5-3-2-4(10-5)6(7)8/h2-3H,1H3,(H,7,8)","pKa1",3.8,25,"C=0.005, mixed constant +Value in mixed solvent also given","E3bg","Approximate","B188",,,"5-methoxy-2-Thiophenecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3075","O=C(O)Cc1c[nH]c(=O)[nH]c1=O","InChI=1S/C6H6N2O4/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)","pKa1",4.31,"not_stated",,"O5","Uncertain","F22",,,"acetic acid, 2-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3075","O=C(O)Cc1c[nH]c(=O)[nH]c1=O","InChI=1S/C6H6N2O4/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)","pKa2",9.97,"not_stated",,"O5","Uncertain","F22",,,"acetic acid, 2-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3075","O=C(O)Cc1c[nH]c(=O)[nH]c1=O","InChI=1S/C6H6N2O4/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)","pKa3","ca 14.2","not_stated",,"O5","Uncertain","F22",,,"acetic acid, 2-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3076","Cc1nc(C(=O)O)c(C(=O)O)[nH]1","InChI=1S/C6H6N2O4/c1-2-7-3(5(9)10)4(8-2)6(11)12/h1H3,(H,7,8)(H,9,10)(H,11,12)","pKaH1",4.25,,"Conditions not stated","O",,"S13",,,"4,5-Imidazoledicarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3076","Cc1nc(C(=O)O)c(C(=O)O)[nH]1","InChI=1S/C6H6N2O4/c1-2-7-3(5(9)10)4(8-2)6(11)12/h1H3,(H,7,8)(H,9,10)(H,11,12)","pKa1",8.28,,"Conditions not stated","O",,"S13",,,"4,5-Imidazoledicarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3077","COC(=O)c1cc(=O)[nH]c(=O)[nH]1","InChI=1S/C6H6N2O4/c1-12-5(10)3-2-4(9)8-6(11)7-3/h2H,1H3,(H2,7,8,9,11)","pKa1",7.93,25,"Titrant (CH3)4 NOH","E3bg","Approximate","J16",,,"Methyl (1,2,3,6-tetrahydro-2,6-dioxopyrimidin-4-yl)carboxylate","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Methyl orotate","serjeant",,"A",, +"serjeant3078","Cn1c(=O)cc(C(=O)O)[nH]c1=O","InChI=1S/C6H6N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h2H,1H3,(H,7,12)(H,10,11)","pKa1","<1",,,"O5","Uncertain","F34",,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3078","Cn1c(=O)cc(C(=O)O)[nH]c1=O","InChI=1S/C6H6N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h2H,1H3,(H,7,12)(H,10,11)","pKa2",10.52,,,"O5","Uncertain","F34",,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3079","Cn1c(C(=O)O)cc(=O)[nH]c1=O","InChI=1S/C6H6N2O4/c1-8-3(5(10)11)2-4(9)7-6(8)12/h2H,1H3,(H,10,11)(H,7,9,12)","pKa1",0.7,,"Conditions not stated","O5","Uncertain","F34",,,"4-Pyrimidinecarboxylic-acid, 1,2,3,6-tetrahydro-3-methyl-2,6-dioxo-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3079","Cn1c(C(=O)O)cc(=O)[nH]c1=O","InChI=1S/C6H6N2O4/c1-8-3(5(10)11)2-4(9)7-6(8)12/h2H,1H3,(H,10,11)(H,7,9,12)","pKa2",9.82,,"Conditions not stated","O5","Uncertain","F34",,,"4-Pyrimidinecarboxylic-acid, 1,2,3,6-tetrahydro-3-methyl-2,6-dioxo-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3080","O=S(=O)(O)c1ccccc1O","InChI=1S/C6H6O4S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4,7H,(H,8,9,10)","pKa2",9.35,25,"I=0.1(KCl), concentration constant","E3bg","Uncertain","A1",,,"benzenesulfonic acid, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3081","O=S(=O)(O)c1ccc(O)cc1","InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)","pKa2",8.95,25,"I=0.1 (KCl), concentration constant","E3bg","Uncertain","A1",,,"benzenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3081","O=S(=O)(O)c1ccc(O)cc1","InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)","pKa2",8.56,25,"I=0.5(KNO3), mixed constant","E3bg","Approximate","M5",,,"benzenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3081","O=S(=O)(O)c1ccc(O)cc1","InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)","pKa2",8.97,25,"I=0.5(KNO3), mixed constant","O5","Uncertain","W12",,,"benzenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3081","O=S(=O)(O)c1ccc(O)cc1","InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)","pKa2",9.52,25,"I=0.5(KNO3), mixed constant","O5","Uncertain","W12",,,"benzenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant3082","O=S(=O)(O)c1ccc(O)c(O)c1","InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)","pKa2",8.26,20,"I=0.1(KNO3)","E3bg","Approximate","B30",,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3082","O=S(=O)(O)c1ccc(O)c(O)c1","InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)","pKa3",12.8,20,"I=0.1(KNO3)","E3bg","Uncertain","B30",,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3082","O=S(=O)(O)c1ccc(O)c(O)c1","InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)","pKa2",8.5,20,"I=0.1(KNO3)","E3bg","Uncertain","B29",,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20-25", +"serjeant3082","O=S(=O)(O)c1ccc(O)c(O)c1","InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)","pKa3",12.8,20,"I=0.1(KNO3)","E3bg","Uncertain","B29",,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20-25", +"serjeant3082","O=S(=O)(O)c1ccc(O)c(O)c1","InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)","pKa2",8.26,30,"I=0.1 (KCl), mixed constants +Data from potassium salt","E3bg","Approximate","M112",,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3082","O=S(=O)(O)c1ccc(O)c(O)c1","InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)","pKa3",12.16,30,"I=0.1 (KCl), mixed constants +Data from potassium salt","E3bg","Approximate","M112",,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3082","O=S(=O)(O)c1ccc(O)c(O)c1","InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)","pKa2",8.1,25,"I=0.1 (KCl), concentration constants","E3bg & O5","Uncertain","A1",,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3082","O=S(=O)(O)c1ccc(O)c(O)c1","InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)","pKa3",12.2,25,"I=0.1 (KCl), concentration constants","E3bg & O5","Uncertain","A1",,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3083","O=S(=O)(O)c1cc(O)c(O)c(O)c1","InChI=1S/C6H6O6S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,7-9H,(H,10,11,12)","pKa2",8.39,20,"I=0.1(KNO3), mixed constants","E3bg","Approximate","B27",,,"benzenesulfonic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3083","O=S(=O)(O)c1cc(O)c(O)c(O)c1","InChI=1S/C6H6O6S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,7-9H,(H,10,11,12)","pKa3",11.4,20,"I=0.1(KNO3), mixed constants","E3bg","Uncertain","B27",,,"benzenesulfonic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3086","NC(=S)c1ccccn1","InChI=1S/C6H6N2S/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)","pKa1",12.55,25,"C=0.0001","O5","Approximate","T42",,,"2-Pyridinecarbothioamide","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",5,"Picolinethioamide","serjeant",,"A",, +"serjeant3086","NC(=S)c1ccccn1","InChI=1S/C6H6N2S/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)","pKa1",12.44,25,"C=0.0001, I=0.07(KCl), mixed constant","O5","Approximate","T42",,,"2-Pyridinecarbothioamide","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",5,"Picolinethioamide","serjeant",,"A","25 (assumed)", +"serjeant3088","S=C1NCc2nccnc2N1","InChI=1S/C6H6N4S/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-2H,3H2,(H2,8,9,10,11)","pKa1",10.95,20,"C=0.0001","O5","Approximate","A30",,,"pteridine-2(1H)-thione, 3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3089","Cn1cnc2nc[nH]c2c1=S","InChI=1S/C6H6N4S/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3H,1H3,(H,7,8)","pKa1",8.8,"not_stated","Mixed constant (?)","O5","Uncertain","B66",,,"purine-6(1H)-thione, 1-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3090","Cc1nc2nc[nH]c2c(=S)[nH]1","InChI=1S/C6H6N4S/c1-3-9-5-4(6(11)10-3)7-2-8-5/h2H,1H3,(H2,7,8,9,10,11)","pKa1",8.2,"not_stated","Mixed constant(?)","O5","Uncertain","B66",,,"purine-6(1H)-thione, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3091","Cn1cnc2nc[nH]c(=S)c21","InChI=1S/C6H6N4S/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)","pKa1",7.9,"not_stated","Mixed constant(?)","O5","Uncertain","B66",,,"purine-6(1H)-thione, 7-methyl-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3092","Cc1nc2nc[nH]c(=S)c2[nH]1","InChI=1S/C6H6N4S/c1-3-9-4-5(10-3)7-2-8-6(4)11/h2H,1H3,(H2,7,8,9,10,11)","pKa1",7.8,"not_stated","Mixed constant (?)","O5","Uncertain","B66",,,"purine-6(1H)-thione, 8-methyl-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3093","Cn1cnc2c(=S)[nH]cnc21","InChI=1S/C6H6N4S/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)","pKa1",7.8,"not_stated","Mixed constant (?)","O5","Uncertain","B66",,,"purine-6(1H)-thione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3094","Cn1cnc(=S)c2[nH]cnc21","InChI=1S/C6H6N4S/c1-10-3-9-6(11)4-5(10)8-2-7-4/h2-3H,1H3,(H,7,8)","pKa1",7.8,"not_stated","Mixed constant(?)","O5","Uncertain","B66",,,"purine-6(3H)-thione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3095","Nc1ccccc1O","InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKa1",9.75,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3095","Nc1ccccc1O","InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKa1",10.05,20,"C=0.025, mixed constant","E3d","Uncertain","H17",,,"phenol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3096","Nc1cccc(O)c1","InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2","pKa1",9.86,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3096","Nc1cccc(O)c1","InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2","pKa1",9.96,20,"C=0.025, mixed constant","E3d","Uncertain","H17",,,"phenol, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3097","Nc1ccc(O)cc1","InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2","pKa1",10.46,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3097","Nc1ccc(O)cc1","InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2","pKa1",10.44,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","H51",,,"phenol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3098","NNC(=O)c1cccnc1","InChI=1S/C6H7N3O/c7-9-6(10)5-2-1-3-8-4-5/h1-4H,7H2,(H,9,10)","pKa1",11.49,,,"O",,"T44",,,"3-Pyridinecarboxamide, 2'-amino-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Nicotinic acid hydrazide","serjeant",,"A",, +"serjeant3099","NNC(=O)c1ccncc1","InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)","pKaH1",1.75,,,"O",,"Z14",,,"4-Pyridinecarboxamide, 2'-amino-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Isonicotinic acid hydrazide","serjeant",,"AH",, +"serjeant3099","NNC(=O)c1ccncc1","InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)","pKa1",3.57,,,"O",,"Z14",,,"4-Pyridinecarboxamide, 2'-amino-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Isonicotinic acid hydrazide","serjeant",,"A",, +"serjeant3099","NNC(=O)c1ccncc1","InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)","pKa2",10.75,,,"O",,"Z14",,,"4-Pyridinecarboxamide, 2'-amino-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Isonicotinic acid hydrazide","serjeant",,"A",, +"serjeant3100","N#CCNc1c(N)nc[nH]c1=O","InChI=1S/C6H7N5O/c7-1-2-9-4-5(8)10-3-11-6(4)12/h3,9H,2H2,(H3,8,10,11,12)","pKa1",9.79,20,"C=0.01","E3bg","Approximate","B136",,,"ethanenitrile, 2-(4-amino-1,6-dihydro-6-oxo-5-pyrimidinyl)amino-","['manual_inconsistent']",1,"Pyrimidine, 4-amino-5-cyanomethylamino-6-hydroxy","serjeant",,"A",, +"serjeant3101","Cc1nn2c(C)n[nH]c2nc1=O","InChI=1S/C6H7N5O/c1-3-5(12)7-6-9-8-4(2)11(6)10-3/h1-2H3,(H,7,9,12)","pKa1",5.85,25,"C=0.013","E3bg","Approximate","K9",,,"1,2,4-Triazolo[4,3-b]-1,2,4-triazin-7(1H)-one, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3102a","[C@@H]12C(NC([C@H]2CC1)=O)=O","InChI=1S/C6H7NO2/c8-5-3-1-2-4(3)6(9)7-5/h3-4H,1-2H2,(H,7,8,9)/t3-,4+","pKa1",9.63,,"Conditions not stated","E3bg","Uncertain","C62",,,"3-Azabicyclo[3.2.0]heptane-2,4-dione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3103","Nc1cccc(O)c1O","InChI=1S/C6H7NO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H,7H2","pKaH1",7.7,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"1,2-Benzenediol, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3103","Nc1cccc(O)c1O","InChI=1S/C6H7NO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H,7H2","pKa1",10.5,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"1,2-Benzenediol, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3103","Nc1cccc(O)c1O","InChI=1S/C6H7NO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H,7H2","pKa2",11.9,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"1,2-Benzenediol, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3104","Nc1ccc(O)c(O)c1","InChI=1S/C6H7NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2","pKaH1",8.12,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"1,2-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant3104","Nc1ccc(O)c(O)c1","InChI=1S/C6H7NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2","pKa1",10.65,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"1,2-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3104","Nc1ccc(O)c(O)c1","InChI=1S/C6H7NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2","pKa2",12.11,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"1,2-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3105","Nc1c(O)cccc1O","InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2","pKaH1",8.09,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant3105","Nc1c(O)cccc1O","InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2","pKa1",9.35,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3105","Nc1c(O)cccc1O","InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2","pKa2",11.58,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3106","Nc1ccc(O)cc1O","InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2","pKaH1",7.91,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant3106","Nc1ccc(O)cc1O","InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2","pKa1",9.16,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3106","Nc1ccc(O)cc1O","InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2","pKa2",11.24,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3107","Nc1cc(O)cc(O)c1","InChI=1S/C6H7NO2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H,7H2","pKaH1",7.88,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol, 5-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant3107","Nc1cc(O)cc(O)c1","InChI=1S/C6H7NO2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H,7H2","pKa1",9.23,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol, 5-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3107","Nc1cc(O)cc(O)c1","InChI=1S/C6H7NO2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H,7H2","pKa2",11.16,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol, 5-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3108","Nc1cc(O)ccc1O","InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2","pKa1",10.18,14,"I=0.1 (KCl), mixed constants","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3108","Nc1cc(O)ccc1O","InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2","pKa2",11.3,14,"I=0.1 (KCl), mixed constants","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3108","Nc1cc(O)ccc1O","InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2","pKa1",10.05,22,"I=0.1 (KCl), mixed constants","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3108","Nc1cc(O)ccc1O","InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2","pKa2",11.25,22,"I=0.1 (KCl), mixed constants","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3108","Nc1cc(O)ccc1O","InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2","pKaH1",8.01,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant3108","Nc1cc(O)ccc1O","InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2","pKa1",10.05,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3108","Nc1cc(O)ccc1O","InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2","pKa2",11.25,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3109","Cc1cc[nH]c1C(=O)O","InChI=1S/C6H7NO2/c1-4-2-3-7-5(4)6(8)9/h2-3,7H,1H3,(H,8,9)","pKa1",5.1,,,"E",,"S55",,,"2-Pyrrolecarboxylic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3110","Cc1c[nH]c(C(=O)O)c1","InChI=1S/C6H7NO2/c1-4-2-5(6(8)9)7-3-4/h2-3,7H,1H3,(H,8,9)","pKa1",4.6,,,"E",,"S55",,,"2-Pyrrolecarboxylic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3111","Cc1ccc(C(=O)O)[nH]1","InChI=1S/C6H7NO2/c1-4-2-3-5(7-4)6(8)9/h2-3,7H,1H3,(H,8,9)","pKa1",4.88,25,"C=0.01","E3bg","Approximate","F43",,,"2-Pyrrolecarboxylic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3111","Cc1ccc(C(=O)O)[nH]1","InChI=1S/C6H7NO2/c1-4-2-3-5(7-4)6(8)9/h2-3,7H,1H3,(H,8,9)","pKa1",5,,"C=0.01","E",,"S55",,,"2-Pyrrolecarboxylic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3112","Cc1[nH]ccc1C(=O)O","InChI=1S/C6H7NO2/c1-4-5(6(8)9)2-3-7-4/h2-3,7H,1H3,(H,8,9)","pKa1",5.8,,"Conditions not stated","E",,"S55",,,"3-Pyrrolecarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3112","Cc1[nH]ccc1C(=O)O","InChI=1S/C6H7NO2/c1-4-5(6(8)9)2-3-7-4/h2-3,7H,1H3,(H,8,9)","pKa1",5.75,,"Conditions not stated",,"Uncertain","K22",,,"3-Pyrrolecarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3113","Cc1c[nH]cc1C(=O)O","InChI=1S/C6H7NO2/c1-4-2-7-3-5(4)6(8)9/h2-3,7H,1H3,(H,8,9)","pKa1",5.65,,,"E",,"S55",,,"3-Pyrrolecarboxylic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3114","Cc1cc(C(=O)O)c[nH]1","InChI=1S/C6H7NO2/c1-4-2-5(3-7-4)6(8)9/h2-3,7H,1H3,(H,8,9)","pKa1",5.35,,,"E",,"S55",,,"3-Pyrrolecarboxylic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3115","CNc1[nH]c(=O)cnc1C=O","InChI=1S/C6H7N3O2/c1-7-6-4(3-10)8-2-5(11)9-6/h2-3H,1H3,(H2,7,9,11)","pKa1",6.44,20,"C=0.0025","E3bg","Approximate","B136",,,"2-Pyrazinecarbaldehyde, 4,5-dihydro-3-methylamino-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3116","COc1nc(=O)c2c(nnn2C)[nH]1","InChI=1S/C6H7N5O2/c1-11-3-4(9-10-11)7-6(13-2)8-5(3)12/h1-2H3,(H,7,8,12)","pKa1",7.17,20,"C=0.000039","O5","Approximate","A40",,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(4H)-one, 5-methoxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3117","COc1nc2nn(C)nc2c(=O)[nH]1","InChI=1S/C6H7N5O2/c1-11-9-3-4(10-11)7-6(13-2)8-5(3)12/h1-2H3,(H,7,8,10,12)","pKa1",7.69,20,"C=0.000039","O5","Approximate","A40",,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-one, 5-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3118","O=[PH](O)c1ccccc1","InChI=1S/C6H7O2P/c7-9(8)6-4-2-1-3-5-6/h1-5,9H,(H,7,8)","pKa1",1.75,25,"C=0.05, mixed constant","E3bg","Uncertain","Q1",,,"Phenylphosphinic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3119","OB(O)c1ccccc1","InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H","pKa1",8.83,25,,"E3bg","Approximate","B143",,,"Benzeneboronic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3119","OB(O)c1ccccc1","InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H","pKa1",8.835,25.5,,"E3bg","Approximate","E6",,,"Benzeneboronic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3119","OB(O)c1ccccc1","InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H","pKa1",9,0.2,,"E3bg","Approximate","B143",,,"Benzeneboronic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3119","OB(O)c1ccccc1","InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H","pKa1",8.97,5,,"E3bg","Approximate","B143",,,"Benzeneboronic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3119","OB(O)c1ccccc1","InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H","pKa1",8.93,10,,"E3bg","Approximate","B143",,,"Benzeneboronic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3119","OB(O)c1ccccc1","InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H","pKa1",8.9,15,,"E3bg","Approximate","B143",,,"Benzeneboronic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3119","OB(O)c1ccccc1","InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H","pKa1",8.86,20,,"E3bg","Approximate","B143",,,"Benzeneboronic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3119","OB(O)c1ccccc1","InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H","pKa1",8.81,30,,"E3bg","Approximate","B143",,,"Benzeneboronic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3119","OB(O)c1ccccc1","InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H","pKa1",8.79,35,,"E3bg","Approximate","B143",,,"Benzeneboronic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3119","OB(O)c1ccccc1","InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H","pKa1",8.78,40,,"E3bg","Approximate","B143",,,"Benzeneboronic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3119","OB(O)c1ccccc1","InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H","pKa1",8.77,45,,"E3bg","Approximate","B143",,,"Benzeneboronic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3119","OB(O)c1ccccc1","InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H","pKa1",8.77,50,,"E3bg","Approximate","B143",,,"Benzeneboronic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3119","OB(O)c1ccccc1","InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H","pKa1",8.855,19.5,,"E3bg","Approximate","E6",,,"Benzeneboronic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3119","OB(O)c1ccccc1","InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H","pKa1",8.85,20,,"E3bg","Approximate","E6",,,"Benzeneboronic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3119","OB(O)c1ccccc1","InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H","pKa1",8.823,25.9,,"E3bg","Approximate","E6",,,"Benzeneboronic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3119","OB(O)c1ccccc1","InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H","pKa1",8.805,33,,"E3bg","Approximate","E6",,,"Benzeneboronic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3119","OB(O)c1ccccc1","InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H","pKa1",8.795,33.5,,"E3bg","Approximate","E6",,,"Benzeneboronic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3119","OB(O)c1ccccc1","InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H","pKa1",8.788,36.5,,"E3bg","Approximate","E6",,,"Benzeneboronic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3119","OB(O)c1ccccc1","InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H","pKa1",8.788,38,,"E3bg","Approximate","E6",,,"Benzeneboronic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3119","OB(O)c1ccccc1","InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H","pKa1",8.767,38.5,,"E3bg","Approximate","E6",,,"Benzeneboronic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3120","O=C(O)CNc1cc[nH]c(=O)n1","InChI=1S/C6H7N3O3/c10-5(11)3-8-4-1-2-7-6(12)9-4/h1-2H,3H2,(H,10,11)(H2,7,8,9,12)","pKa2",4.4,,,"O5","Uncertain","J8",,,"acetic acid, 2-(1,2-dihydro-2-oxo-4-pyrimidinyl)amino-","['manual_inconsistent']",1,"Pyrimidine, 4-carboxymethylamino-2-hydroxy","serjeant",,"A",, +"serjeant3120","O=C(O)CNc1cc[nH]c(=O)n1","InChI=1S/C6H7N3O3/c10-5(11)3-8-4-1-2-7-6(12)9-4/h1-2H,3H2,(H,10,11)(H2,7,8,9,12)","pKa3",12.6,,,"O5","Uncertain","J8",,,"acetic acid, 2-(1,2-dihydro-2-oxo-4-pyrimidinyl)amino-","['manual_inconsistent']",1,"Pyrimidine, 4-carboxymethylamino-2-hydroxy","serjeant",,"A",, +"serjeant3121","Cn1c(C(N)=O)cc(=O)[nH]c1=O","InChI=1S/C6H7N3O3/c1-9-3(5(7)11)2-4(10)8-6(9)12/h2H,1H3,(H2,7,11)(H,8,10,12)","pKa1",9.1,,"Conditions not stated","O5","Uncertain","F34",,,"4-Pyrimidinecarboxamide, 1,2,3,6-tetrahydro-3-methyl-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3122","O=P(O)(O)c1ccccc1","InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)","pKa2",7.43,25,"I=0.009-1.8","E3bg, R4","Approximate","M34",,,"Phenylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3123","O=[As](O)(O)c1ccccc1","InChI=1S/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)","pKa1",3.65,25,"C=0.01","E3bg","Approximate","E10",,,"Phenylarsonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3123","O=[As](O)(O)c1ccccc1","InChI=1S/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)","pKa2",8.77,25,"C=0.01","E3bg","Approximate","E10",,,"Phenylarsonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3125","CCOC(=O)c1n[nH]c(=O)[nH]c1=O","InChI=1S/C6H7N3O4/c1-2-13-5(11)3-4(10)7-6(12)9-8-3/h2H2,1H3,(H2,7,9,10,12)","pKa1",6.34,25,"Titrant (CH3)4NOH","E3bg","Approximate","J16",,,"Ethyl 2,3,4,5-tetrahydro-3,5-dioxo-1,2,4-triazine-6-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3126","CN1C(=O)C(=NO)C(=O)N(C)C1=O","InChI=1S/C6H7N3O4/c1-8-4(10)3(7-13)5(11)9(2)6(8)12/h13H,1-2H3","pKa1",4.72,,"Conditions not stated","O5","Uncertain","T13",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-hydroxyimino-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3127","CCOc1nc(=O)[nH]cc1[N+](=O)[O-]","InChI=1S/C6H7N3O4/c1-2-13-5-4(9(11)12)3-7-6(10)8-5/h3H,2H2,1H3,(H,7,8,10)","pKa1",6.6,20,"C=0.0025","E3bg","Uncertain","B129",,,"pyrimidin-2(1H)-one, 4-ethoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3128","CCOc1nc(=O)c([N+](=O)[O-])c[nH]1","InChI=1S/C6H7N3O4/c1-2-13-6-7-3-4(9(11)12)5(10)8-6/h3H,2H2,1H3,(H,7,8,10)","pKa1",4.88,20,"C=0.0025","E3bg","Approximate","B129",,,"pyrimidin-4(1H)-one, 2-ethoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3131a","Cl[C@@]1([C@@](C1)(C(=O)O)C)C(=O)O","InChI=1S/C6H7ClO4/c1-5(3(8)9)2-6(5,7)4(10)11/h2H2,1H3,(H,8,9)(H,10,11)/t5-,6+/m0/s1","pKa1",2.92,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid, 2-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3131a","Cl[C@@]1([C@@](C1)(C(=O)O)C)C(=O)O","InChI=1S/C6H7ClO4/c1-5(3(8)9)2-6(5,7)4(10)11/h2H2,1H3,(H,8,9)(H,10,11)/t5-,6+/m0/s1","pKa2",5.25,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid, 2-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3131b","Cl[C@]1([C@@](C1)(C(=O)O)C)C(=O)O","InChI=1S/C6H7ClO4/c1-5(3(8)9)2-6(5,7)4(10)11/h2H2,1H3,(H,8,9)(H,10,11)/t5-,6-/m0/s1","pKa1",2.72,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid, 2-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3131b","Cl[C@]1([C@@](C1)(C(=O)O)C)C(=O)O","InChI=1S/C6H7ClO4/c1-5(3(8)9)2-6(5,7)4(10)11/h2H2,1H3,(H,8,9)(H,10,11)/t5-,6-/m0/s1","pKa2",4.27,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid, 2-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3132","O=P(O)(O)Oc1ccccc1","InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)","pKa2",6.28,25,"I=0.01-2.0","E3bg, R4","Approximate","M34",,,"Phenyl dihydrogen phosphate","['manual_inconsistent']",1,"Phenylphosphate","serjeant",,"A",, +"serjeant3132","O=P(O)(O)Oc1ccccc1","InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)","pKa1",1.46,25,"C=0.005, I<0.025, mixed constants","E3bg","Uncertain","M57",,,"Phenyl dihydrogen phosphate","['manual_inconsistent']",1,"Phenylphosphate","serjeant",,"A",, +"serjeant3132","O=P(O)(O)Oc1ccccc1","InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)","pKa2",6.29,25,"C=0.005, I<0.025, mixed constants","E3bg","Uncertain","M57",,,"Phenyl dihydrogen phosphate","['manual_inconsistent']",1,"Phenylphosphate","serjeant",,"A",, +"serjeant3132","O=P(O)(O)Oc1ccccc1","InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)","pKa1",1,26,"C=0.1, I=0.1, mixed constants","E3bg","Uncertain","C31",,,"Phenyl dihydrogen phosphate","['manual_inconsistent']",1,"Phenylphosphate","serjeant",,"A",, +"serjeant3132","O=P(O)(O)Oc1ccccc1","InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)","pKa2",5.88,26,"C=0.01, I=0.1 +pk1 was determined in 10% dioxan-water. +Value corrected to 100% water","E3bg","Approximate","C31",,,"Phenyl dihydrogen phosphate","['manual_inconsistent']",1,"Phenylphosphate","serjeant",,"A","26 (assumed)", +"serjeant3133","O=[As](O)(O)c1ccccc1O","InChI=1S/C6H7AsO4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4,8H,(H2,9,10,11)","pKa1",4.04,25,"C=0.01","E3bg","Approximate","E10",,,"phenylarsonic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3133","O=[As](O)(O)c1ccccc1O","InChI=1S/C6H7AsO4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4,8H,(H2,9,10,11)","pKa2",7.92,25,"C=0.01","E3bg","Approximate","E10",,,"phenylarsonic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3133","O=[As](O)(O)c1ccccc1O","InChI=1S/C6H7AsO4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4,8H,(H2,9,10,11)","pKa3",13.27,25,"C=0.01","O5","Uncertain","E10",,,"phenylarsonic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant3134","O=[As](O)(O)c1ccc(O)cc1","InChI=1S/C6H7AsO4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4,8H,(H2,9,10,11)","pKa1",3.85,25,"C=0.01","E3bg","Approximate","E10",,,"phenylarsonic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3134","O=[As](O)(O)c1ccc(O)cc1","InChI=1S/C6H7AsO4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4,8H,(H2,9,10,11)","pKa2",8.63,25,"C=0.01","E3bg","Approximate","E10",,,"phenylarsonic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3134","O=[As](O)(O)c1ccc(O)cc1","InChI=1S/C6H7AsO4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4,8H,(H2,9,10,11)","pKa3",10.13,25,"C=0.01","O5","Approximate","E10",,,"phenylarsonic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant3135","O=[As](O)(O)c1ccc(O)cc1O","InChI=1S/C6H7AsO5/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3,8-9H,(H2,10,11,12)","pKa1",4.11,25,"C=0.01","E3bg","Approximate","E10",,,"phenylarsonic acid, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3135","O=[As](O)(O)c1ccc(O)cc1O","InChI=1S/C6H7AsO5/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3,8-9H,(H2,10,11,12)","pKa2",7.98,25,"C=0.01","E3bg","Approximate","E10",,,"phenylarsonic acid, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3135","O=[As](O)(O)c1ccc(O)cc1O","InChI=1S/C6H7AsO5/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3,8-9H,(H2,10,11,12)","pKa3",9.82,25,"C=0.01","E3bg","Approximate","E10",,,"phenylarsonic acid, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3136","O=C1CCC(=O)N1CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C6H7N3O6/c10-5-1-2-6(11)7(5)3-4(8(12)13)9(14)15/h4H,1-3H2","pKa1",2.92,20,,"O5","Approximate","T58a",,,"2,5-Pyrrolidinedione, 1-(2,2-dinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3137","N#CCCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C6H7N5O8/c7-3-1-2-6(10(16)17,11(18)19)4-5(8(12)13)9(14)15/h5H,1-2,4H2","pKa1",0.9,20,"In aq.HClO4, Ho scale","O6","Uncertain","T58a",,,"hexanenitrile, 4,4,6,6-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant3138","O=C(O)CC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O","InChI=1S/C6H7N3O10/c10-4(11)1-3(5(12)13)2-6(7(14)15,8(16)17)9(18)19/h3H,1-2H2,(H,10,11)(H,12,13)","pKa1",3.03,25,"C=0.01","E3bg","Uncertain","F5",,,"butanedioic acid, 2-(2,2,2-trinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3138","O=C(O)CC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O","InChI=1S/C6H7N3O10/c10-4(11)1-3(5(12)13)2-6(7(14)15,8(16)17)9(18)19/h3H,1-2H2,(H,10,11)(H,12,13)","pKa2",4.42,25,"C=0.01","E3bg","Uncertain","F5",,,"butanedioic acid, 2-(2,2,2-trinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3139","CC(=O)OC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O","InChI=1S/C6H7N3O10/c1-3(10)19-4(5(11)12)2-6(7(13)14,8(15)16)9(17)18/h4H,2H2,1H3,(H,11,12)","pKa1",2.02,25,"C=0.01","E3bg","Approximate","F5",,,"butanoic acid, 2-acetoxy-4,4,4-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3140","Nc1ccccc1S","InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKaH1",3,20,,"E3bg","Uncertain","D8",,,"benzenethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant3140","Nc1ccccc1S","InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKa1",6.59,20,,"E3bg","Uncertain","D8",,,"benzenethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3140","Nc1ccccc1S","InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2","pKa1",6.5,25,,"E","Uncertain","V13",,,"benzenethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3141","SCc1ccccn1","InChI=1S/C6H7NS/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2","pKa1",8.82,25,"1% ethanol","E3bg","Uncertain","K57",,,"methanethiol, 2-pyridyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant3142","Cc1cc(C(=O)O)nn1C","InChI=1S/C6H8N2O2/c1-4-3-5(6(9)10)7-8(4)2/h3H,1-2H3,(H,9,10)","pKa1",4.24,,"room temp. C=0.01","E3bg","Uncertain","H1",,,"3-Pyrazolecarboxylic acid, 1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3143","Cc1cc(C(=O)O)n(C)n1","InChI=1S/C6H8N2O2/c1-4-3-5(6(9)10)8(2)7-4/h3H,1-2H3,(H,9,10)","pKa1",3.31,,"room temp. C=0.01","E3bg","Uncertain","H1",,,"5-Pyrazolecarboxylic acid, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3144","CCc1c[nH]c(=O)[nH]c1=O","InChI=1S/C6H8N2O2/c1-2-4-3-7-6(10)8-5(4)9/h3H,2H2,1H3,(H2,7,8,9,10)","pKa1",9.9,20,,"O5","Uncertain","S138",,,"pyrimidine-2,4(1H,3H)-dione, 5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3145","CNc1[nH]c(=O)cnc1C(N)=O","InChI=1S/C6H8N4O2/c1-8-6-4(5(7)12)9-2-3(11)10-6/h2H,1H3,(H2,7,12)(H2,8,10,11)","pKa1",7.48,20,"C=0.0025","E3bg","Approximate","B136",,,"2-Pyrazinecarboxamide, 4,5-dihydro-3-methylamino-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3146","CC(=O)N1C(=O)NC(=O)C1C","InChI=1S/C6H8N2O3/c1-3-5(10)7-6(11)8(3)4(2)9/h3H,1-2H3,(H,7,10,11)","pKa1",7.2,"not_stated","I=0.1","O5","Uncertain","S110",,,"imidazolidine-2,4-dione, 1-acetyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3147","O=c1[nH]cc(CCO)c(=O)[nH]1","InChI=1S/C6H8N2O3/c9-2-1-4-3-7-6(11)8-5(4)10/h3,9H,1-2H2,(H2,7,8,10,11)","pKa1",9.68,,"Conditions not stated","O5","Uncertain","F21",,,"pyrimidine-2,4(1H,3H)-dione, 5-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3148","CC(=O)NC1CC(=O)NC1=O","InChI=1S/C6H8N2O3/c1-3(9)7-4-2-5(10)8-6(4)11/h4H,2H2,1H3,(H,7,9)(H,8,10,11)","pKa1",8.85,,"Conditions not stated","E3bg","Uncertain","C62",,,"2,5-Pyrrolidinedione, 3-acetylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3149","CN1C(=N)C(=NO)C(=O)N(C)C1=O","InChI=1S/C6H8N4O3/c1-9-4(7)3(8-13)5(11)10(2)6(9)12/h7,13H,1-2H3","pKa1","not_stated",,"Titration of Na-salt","E3bg","Very uncertain","B176",,,"pyrimidine-2,4(1H,3H)-dione, 5-hydroxyimino-6-imino-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3151a","[Se]1[C@H](CC[C@H]1C(=O)O)C(=O)O","InChI=1S/C6H8O4Se/c7-5(8)3-1-2-4(11-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+","pKa1",3.24,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h","Approximate","S132",,,"2,5-Selenacyclopentanedicarboxylic acid","['OPSIN_name1', 'manual_only_one']",2,"2,5-Tetrahydroselenoledicarboxylic acid","serjeant",,"A",, +"serjeant3151a","[Se]1[C@H](CC[C@H]1C(=O)O)C(=O)O","InChI=1S/C6H8O4Se/c7-5(8)3-1-2-4(11-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+","pKa2",4.47,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h","Approximate","S132",,,"2,5-Selenacyclopentanedicarboxylic acid","['OPSIN_name1', 'manual_only_one']",2,"2,5-Tetrahydroselenoledicarboxylic acid","serjeant",,"A",, +"serjeant3152","CC(=O)OC(C(=O)O)C(C)([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C6H8N2O8/c1-3(9)16-4(5(10)11)6(2,7(12)13)8(14)15/h4H,1-2H3,(H,10,11)","pKa1",1.85,25,"C=0.01","E3bg","Uncertain","F5",,,"butanoic acid, 2-acetoxy-3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3153","CC(=O)NC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O","InChI=1S/C6H8N4O9/c1-3(11)7-4(5(12)13)2-6(8(14)15,9(16)17)10(18)19/h4H,2H2,1H3,(H,7,11)(H,12,13)","pKaH1",2.35,25,"C=0.01 +Decomposition reported, see No.2409","E3bg","Very uncertain","F5",,,"butanoic acid, 2-acetylamino-4,4,4-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3153","CC(=O)NC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O","InChI=1S/C6H8N4O9/c1-3(11)7-4(5(12)13)2-6(8(14)15,9(16)17)10(18)19/h4H,2H2,1H3,(H,7,11)(H,12,13)","pKa1",3.43,25,"C=0.01 +Decomposition reported, see No.2409","E3bg","Very uncertain","F5",,,"butanoic acid, 2-acetylamino-4,4,4-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3154","CN(C)c1cc[nH]c(=O)n1","InChI=1S/C6H9N3O/c1-9(2)5-3-4-7-6(10)8-5/h3-4H,1-2H3,(H,7,8,10)","pKaH1",4.15,22,,"O5","Uncertain","S141",,,"pyrimidin-2(1H)-one, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3154","CN(C)c1cc[nH]c(=O)n1","InChI=1S/C6H9N3O/c1-9(2)5-3-4-7-6(10)8-5/h3-4H,1-2H3,(H,7,8,10)","pKa1",12.8,22,,"O5","Uncertain","S141",,,"pyrimidin-2(1H)-one, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3155","CNc1ccn(C)c(=O)n1","InChI=1S/C6H9N3O/c1-7-5-3-4-9(2)6(10)8-5/h3-4H,1-2H3,(H,7,8,10)","pKa1",4.4,22,,"O5","Uncertain","S141",,,"pyrimidin-2(1H)-one, 1-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3156","CC(C)C(C#N)C(=O)O","InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)","pKa1",2.014,25,,"C2","Reliable","I26","Thermodynamic quantities are derived from the results",,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3156","CC(C)C(C#N)C(=O)O","InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)","pKa1",2.299,5,,"C2","Reliable","I26","Thermodynamic quantities are derived from the results",,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3156","CC(C)C(C#N)C(=O)O","InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)","pKa1",2.32,10,,"C2","Reliable","I26","Thermodynamic quantities are derived from the results",,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3156","CC(C)C(C#N)C(=O)O","InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)","pKa1",2.343,15,,"C2","Reliable","I26","Thermodynamic quantities are derived from the results",,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3156","CC(C)C(C#N)C(=O)O","InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)","pKa1",2.365,20,,"C2","Reliable","I26","Thermodynamic quantities are derived from the results",,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3156","CC(C)C(C#N)C(=O)O","InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)","pKa1",2.427,30,,"C2","Reliable","I26","Thermodynamic quantities are derived from the results",,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3156","CC(C)C(C#N)C(=O)O","InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)","pKa1",2.452,35,,"C2","Reliable","I26","Thermodynamic quantities are derived from the results",,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3156","CC(C)C(C#N)C(=O)O","InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)","pKa1",2.481,40,,"C2","Reliable","I26","Thermodynamic quantities are derived from the results",,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3156","CC(C)C(C#N)C(=O)O","InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)","pKa1",2.511,45,,"C2","Reliable","I26","Thermodynamic quantities are derived from the results",,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3157","CC(C)=CC(=O)C=NO","InChI=1S/C6H9NO2/c1-5(2)3-6(8)4-7-9/h3-4,9H,1-2H3","pKa1",8.9,30,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","E18",,,"3-Pentenal oxime, 4-methyl-2-oxo-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3158","NC(Cc1c[nH]cn1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)","pKaH2",2,15,"I=0.2(KNO3), mixed constants","E3bg","Approximate","R7","Thermodynamic quantities are derived from the results"," Other values in D47 H17 and J5","propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3158","NC(Cc1c[nH]cn1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)","pKaH1",6.371,15,"I=0.2(KNO3), mixed constants","E3bg","Approximate","R7","Thermodynamic quantities are derived from the results"," Other values in D47 H17 and J5","propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3158","NC(Cc1c[nH]cn1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)","pKa1",9.67,15,"I=0.2(KNO3), mixed constants","E3bg","Approximate","R7","Thermodynamic quantities are derived from the results"," Other values in D47 H17 and J5","propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3158","NC(Cc1c[nH]cn1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)","pKaH2",2.061,40,"I=0.2(KNO3), mixed constants","E3bg","Approximate","R7","Thermodynamic quantities are derived from the results"," Other values in D47 H17 and J5","propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3158","NC(Cc1c[nH]cn1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)","pKaH1",5.992,40,"I=0.2(KNO3), mixed constants","E3bg","Approximate","R7","Thermodynamic quantities are derived from the results"," Other values in D47 H17 and J5","propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3158","NC(Cc1c[nH]cn1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)","pKa1",9.082,40,"I=0.2(KNO3), mixed constants","E3bg","Approximate","R7","Thermodynamic quantities are derived from the results"," Other values in D47 H17 and J5","propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3158","NC(Cc1c[nH]cn1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)","pKaH1",6.05,25,"I=0.12(KCl)","E3bg, R3f","Approximate","C39","Thermodynamic quantities are derived from the results"," Other values in D47 H17 and J5","propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3158","NC(Cc1c[nH]cn1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)","pKa1",9.16,25,"I=0.12(KCl)","E3bg, R3f","Approximate","C39","Thermodynamic quantities are derived from the results"," Other values in D47 H17 and J5","propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3158","NC(Cc1c[nH]cn1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)","pKaH1",5.87,35,"I=0.12(KCl)","E3bg, R3f","Approximate","C39","Thermodynamic quantities are derived from the results"," Other values in D47 H17 and J5","propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3158","NC(Cc1c[nH]cn1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)","pKa1",8.85,35,"I=0.12(KCl)","E3bg, R3f","Approximate","C39","Thermodynamic quantities are derived from the results"," Other values in D47 H17 and J5","propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3158","NC(Cc1c[nH]cn1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)","pKaH1",5.6,45,"I=0.12(KCl)","E3bg, R3f","Approximate","C39","Thermodynamic quantities are derived from the results"," Other values in D47 H17 and J5","propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3158","NC(Cc1c[nH]cn1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)","pKa1",8.6,45,"I=0.12(KCl)","E3bg, R3f","Approximate","C39","Thermodynamic quantities are derived from the results"," Other values in D47 H17 and J5","propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3158","NC(Cc1c[nH]cn1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)","pKa2",14.37,25,"In ao. KOH, H_ scale","O7","Uncertain","Y3",," Other values in D47 H17 and J5","propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"KOH" +"serjeant3159","NC(Cn1cccn1)C(=O)O","InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)","pKa1",2.2,,"Conditions not stated",,"Uncertain","N33",,,"propanoic acid, 2-amino-3-(1-pyrazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3160","Nc1nc(=O)[nH]cc1CCO","InChI=1S/C6H9N3O2/c7-5-4(1-2-10)3-8-6(11)9-5/h3,10H,1-2H2,(H3,7,8,9,11)","pKaH1",4.52,,"Conditions not stated","O5","Uncertain","F21",,,"pyrimidin-2(1H)-one, 4-amino-5-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3160","Nc1nc(=O)[nH]cc1CCO","InChI=1S/C6H9N3O2/c7-5-4(1-2-10)3-8-6(11)9-5/h3,10H,1-2H2,(H3,7,8,9,11)","pKa1",13,,"Conditions not stated","O5","Uncertain","F21",,,"pyrimidin-2(1H)-one, 4-amino-5-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3162","Cc1cc(NO)nc(=O)n1C","InChI=1S/C6H9N3O2/c1-4-3-5(8-11)7-6(10)9(4)2/h3,11H,1-2H3,(H,7,8,10)","pKaH1",3.65,,"Conditions not stated","O5","Uncertain","J7",,,"pyrimidin-2(1H)-one, 4-hydroxyamino-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3162","Cc1cc(NO)nc(=O)n1C","InChI=1S/C6H9N3O2/c1-4-3-5(8-11)7-6(10)9(4)2/h3,11H,1-2H3,(H,7,8,10)","pKa1",10.7,,"Conditions not stated","O5","Uncertain","J7",,,"pyrimidin-2(1H)-one, 4-hydroxyamino-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3163","CC(C)c1n[nH]c(=O)[nH]c1=O","InChI=1S/C6H9N3O2/c1-3(2)4-5(10)7-6(11)9-8-4/h3H,1-2H3,(H2,7,9,10,11)","pKa1",7.45,"not_stated","C=0.005","E3bg","Uncertain","C28",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3164","CCCc1n[nH]c(=O)[nH]c1=O","InChI=1S/C6H9N3O2/c1-2-3-4-5(10)7-6(11)9-8-4/h2-3H2,1H3,(H2,7,9,10,11)","pKa1",7.5,"not_stated","C=0.005","E3bg","Uncertain","C28",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-propyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3165","Cn1ccc(NNC(N)=O)nc1=O","InChI=1S/C6H9N5O2/c1-11-3-2-4(8-6(11)13)9-10-5(7)12/h2-3H,1H3,(H3,7,10,12)(H,8,9,13)","pKa1",3.1,,"Conditions not stated","O5","Uncertain","J8",,,"pyrimidin-2(1H)-one, 1-methyl-4-semicarbazido-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3166","CN(C=O)c1c(N)[nH]c(N)nc1=O","InChI=1S/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13)","pKa1",3.8,,"Conditions not stated","E3bg","Uncertain","H3",,,"pyrimidin-4(1H)-one, 2,6-diamino-5-(N-methylformamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3167","CCC1(C)OC(=O)NC1=O","InChI=1S/C6H9NO3/c1-3-6(2)4(8)7-5(9)10-6/h3H2,1-2H3,(H,7,8,9)","pKa1",6.1,,"Conditions not stated","O5","Uncertain","B189",,,"oxazolidine-2,4-dione, 5-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3168","CC1(C(=O)O)CC=CN1O","InChI=1S/C6H9NO3/c1-6(5(8)9)3-2-4-7(6)10/h2,4,10H,3H2,1H3,(H,8,9)","pKa1",2.95,,"Conditions not stated","E3bg","Uncertain","B101",,,"2-Pyrroline-5-carboxylic acid, 1-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3169","ON=C1CCCC(=NO)C1=NO","InChI=1S/C6H9N3O3/c10-7-4-2-1-3-5(8-11)6(4)9-12/h10-12H,1-3H2","pKa1",8,25,"C=0.01, I=0.1 (KCl)","E3bg","Uncertain","J11",,,"1,2,3-Cyclohexanetrione trioxime","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3170","Cn1c(NO)cc(=O)n(C)c1=O","InChI=1S/C6H9N3O3/c1-8-4(7-12)3-5(10)9(2)6(8)11/h3,7,12H,1-2H3","pKa1",9.58,20,"C=0.001","E3bg","Approximate","P51",,,"pyrimidine-2,6(1H,3H)-dione, 4-hydroxyamino-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3171","CCOC(=O)C(Br)C=O","InChI=1S/C5H7BrO3/c1-2-9-5(8)4(6)3-7/h3-4H,2H2,1H3","pKa1",8.5,,,"KIN","Uncertain","B47",,,"Ethyl 2-bromo-3-oxopropanoate","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3172","CCOC(=O)/C(=N/O)C(C)=O","InChI=1S/C6H9NO4/c1-3-11-6(9)5(7-10)4(2)8/h10H,3H2,1-2H3/b7-5+","pKa1",7.2,30,"C=0.01, I=0.1 (KCl), mixed constant","E3bg","Approximate","E18",,,"Ethyl 2-hydroxyimino-3-oxobutanoate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3173","CC(=O)OCC(=O)C=NO","InChI=1S/C5H7NO4/c1-4(7)10-3-5(8)2-6-9/h2,9H,3H2,1H3","pKa1",8.72,25,"C=0.0025-0.005, I=0.1(KNO3) probably a mixed constant","E",,"U9",,,"3-Hydroxyimino-2-oxopropyl acetate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3174","N#CCCCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C6H9N3O4/c7-5-3-1-2-4-6(8(10)11)9(12)13/h6H,1-4H2","pKa1",5,20,,"O5","Approximate","T58a",,,"hexanenitrile, 6,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKaH1",0.8,20,"C=0.008, I=0.1(KCl), concentration constants","E3bg","Uncertain","I15",,,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"AH",, +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa1",1.71,20,"C=0.008, I=0.1(KCl), concentration constants","E3bg","Uncertain","I15",,,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A",, +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa2",2.47,20,"C=0.008, I=0.1(KCl), concentration constants","E3bg","Approximate","I15",,,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A","20 (assumed)", +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa3",9.71,20,"C=0.008, I=0.1(KCl), concentration constants","E3bg","Approximate","I15",,,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A","20 (assumed)", +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa1",1.65,20,"Molality scale","E1b","Approximate","H57","Thermodynamic quantities are derived from the results",,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A",, +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa2",2.94,20,"Molality scale","E1b","Reliable","H57","Thermodynamic quantities are derived from the results",,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A",, +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa3",10.334,20,"Molality scale","E1b","Reliable","H57","Thermodynamic quantities are derived from the results",,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A",, +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa1",1.9,20,"I=0.1(KNO3)","E3bg","Uncertain","A55",,,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A",, +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa2",2.5,20,"I=0.1(KNO3)","E3bg","Uncertain","A55",,,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A",, +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa3",9.73,20,"I=0.1(KNO3)","E3bg","Approximate","A55",,,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A","20 (assumed)", +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa1",1.7,20,"I=1.0 [(CH3)4NCl]","E3bh","Uncertain","A55",,,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A","20 (assumed)", +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa2",2.4,20,"I=1.0 [(CH3)4NCl]","E3bh","Uncertain","A55",,,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A","20 (assumed)", +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa3",9.67,20,"concentration constants","E3bh","Approximate","A55",,,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A","20 (assumed)", +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa1",2.3,0.4,"I=0.1(KNO3), concentration constants","E3bg","Approximate","K25",,,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A",, +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa2",3,0.4,"I=0.1(KNO3), concentration constants","E3bg","Approximate","K25",,,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A",, +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa3",10.76,0.4,"I=0.1(KNO3), concentration constants","E3bg","Approximate","K25",,,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A",, +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa1",1.69,0,"Molality scale","E1b","Approximate","H57","Thermodynamic quantities are derived from the results",,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A",, +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa1",1.65,10,"Molality scale","E1b","Approximate","H57","Thermodynamic quantities are derived from the results",,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A",, +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa1",1.66,30,"Molality scale","E1b","Approximate","H57","Thermodynamic quantities are derived from the results",,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A",, +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa1",1.69,40,"Molality scale","E1b","Approximate","H57","Thermodynamic quantities are derived from the results",,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A",, +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa2",2.953,0,"Molality scale","E1b","Approximate","H57","Thermodynamic quantities are derived from the results",,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A",, +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa2",2.948,10,"Molality scale","E1b","Approximate","H57","Thermodynamic quantities are derived from the results",,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A",, +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa2",2.956,30,"Molality scale","E1b","Approximate","H57","Thermodynamic quantities are derived from the results",,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A",, +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa2",2.978,40,"Molality scale","E1b","Approximate","H57","Thermodynamic quantities are derived from the results",,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A",, +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa3",10.594,0,"Molality scale","E1b","Approximate","H57","Thermodynamic quantities are derived from the results",,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A",, +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa3",10.454,10,"Molality scale","E1b","Approximate","H57","Thermodynamic quantities are derived from the results",,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A",, +"serjeant3175","COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa3",10.23,30,"Molality scale","E1b","Approximate","H57","Thermodynamic quantities are derived from the results",,"3-Azapentanedioic acid, 3-carboxymethyl-","['manual_inconsistent']",1,"Nitrilotriacetic acid","serjeant",,"A",, +"serjeant3176","O=C(O)C[N+]([O-])(CC(=O)O)CC(=O)O","InChI=1S/C6H9NO7/c8-4(9)1-7(14,2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)","pKa2",2.57,25,"I=1.0(KCl), concentration constants","E3bg","Approximate","C19",,,"3-Azapentanedioic acid, 3-oxide, 3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Nitrilotriacetic acid N-oxide","serjeant",,"A",, +"serjeant3176","O=C(O)C[N+]([O-])(CC(=O)O)CC(=O)O","InChI=1S/C6H9NO7/c8-4(9)1-7(14,2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)","pKa3",7.89,25,"I=1.0(KCl), concentration constants","E3bg","Approximate","C19",,,"3-Azapentanedioic acid, 3-oxide, 3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Nitrilotriacetic acid N-oxide","serjeant",,"A",, +"serjeant3176","O=C(O)C[N+]([O-])(CC(=O)O)CC(=O)O","InChI=1S/C6H9NO7/c8-4(9)1-7(14,2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)","pKa1","<2",25,"I=1.0(KCl), concentration constants","E3bg","Approximate","C19",,,"3-Azapentanedioic acid, 3-oxide, 3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Nitrilotriacetic acid N-oxide","serjeant",,"A","25 (assumed)", +"serjeant3177","NC(=O)CCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C6H9N5O9/c7-4(12)1-2-6(10(17)18,11(19)20)3-5(8(13)14)9(15)16/h5H,1-3H2,(H2,7,12)","pKa1",1.16,20,,"O5","Approximate","T58a",,,"hexanamide, 4,4,6,6-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3178","Cc1n[nH]c(N(C)C)nc1=O","InChI=1S/C6H10N4O/c1-4-5(11)7-6(9-8-4)10(2)3/h1-3H3,(H,7,9,11)","pKa1",1.6,25,,"O5","Uncertain","P70",,,"1,2,4-Triazin-5(2H)-one, 3-dimethylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3179","CC(CC(=O)O)C1(C)N=N1","InChI=1S/C6H10N2O2/c1-4(3-5(9)10)6(2)7-8-6/h4H,3H2,1-2H3,(H,9,10)","pKa1",4.5,25,,"E3bg","Uncertain","C57",,,"butanoic acid, 3-(3-methyl-3H-diazirin-3-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Hexanoic acid, 5,5-(NN')azo","serjeant",,"A",, +"serjeant3180","ON=C1CCCCC1=NO","InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2","pKa1",10.6,20,,"O5","Uncertain","B18",,,"1,2-Cyclohexanedione dioxime","['manual_inconsistent']",1,"Nioxime","serjeant",,"A","20-25", +"serjeant3180","ON=C1CCCCC1=NO","InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2","pKa2",12.4,20,,"O5","Uncertain","B18",,,"1,2-Cyclohexanedione dioxime","['manual_inconsistent']",1,"Nioxime","serjeant",,"A","20-25", +"serjeant3180","ON=C1CCCCC1=NO","InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2","pKa1",10.68,25,"Concentration constants","E3d","Uncertain","H4",,,"1,2-Cyclohexanedione dioxime","['manual_inconsistent']",1,"Nioxime","serjeant",,"A",, +"serjeant3180","ON=C1CCCCC1=NO","InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2","pKa2",11.92,25,"Concentration constants","E3d","Uncertain","H4",,,"1,2-Cyclohexanedione dioxime","['manual_inconsistent']",1,"Nioxime","serjeant",,"A",, +"serjeant3180","ON=C1CCCCC1=NO","InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2","pKa1",10.7,,"Concentration constants","O",,"S15",,,"1,2-Cyclohexanedione dioxime","['manual_inconsistent']",1,"Nioxime","serjeant",,"A",, +"serjeant3180","ON=C1CCCCC1=NO","InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2","pKa2",12.16,,"Concentration constants","O",,"S15",,,"1,2-Cyclohexanedione dioxime","['manual_inconsistent']",1,"Nioxime","serjeant",,"A",, +"serjeant3180","ON=C1CCCCC1=NO","InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2","pKa1",10.1,25,"Concentration constants","E3bg","Uncertain","B10",,,"1,2-Cyclohexanedione dioxime","['manual_inconsistent']",1,"Nioxime","serjeant",,"A",, +"serjeant3181","CC1(C)CNC(=O)NC1=O","InChI=1S/C6H10N2O2/c1-6(2)3-7-5(10)8-4(6)9/h3H2,1-2H3,(H2,7,8,9,10)","pKa1",11.92,,,"O",,"P83",,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3182a","C[C@@H]1C(NC(N[C@@H]1C)=O)=O","InChI=1S/C6H10N2O2/c1-3-4(2)7-6(10)8-5(3)9/h3-4H,1-2H3,(H2,7,8,9,10)/t3-,4+/m0/s1","pKa1",11.73,,,"O",,"P83",,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3182b","C[C@@H]1C(NC(N[C@H]1C)=O)=O","InChI=1S/C6H10N2O2/c1-3-4(2)7-6(10)8-5(3)9/h3-4H,1-2H3,(H2,7,8,9,10)/t3-,4-/m0/s1","pKa1",11.67,,,"O",,"P83",,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3183","CC1(C)CC(=O)NC(=O)N1","InChI=1S/C6H10N2O2/c1-6(2)3-4(9)7-5(10)8-6/h3H2,1-2H3,(H2,7,8,9,10)","pKa1",11.44,,,"O",,"P83",,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-6,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3185","C=CCCSCC(=O)O","InChI=1S/C6H10O2S/c1-2-3-4-9-5-6(7)8/h2H,1,3-5H2,(H,7,8)","pKa1",3.717,25,"C=0.001, I=0.10(KNO3), concentration constant","E3bg","Approximate","P40",,,"acetic acid, 3-butenylthio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3186","CC(=O)OCC(C=NO)=NO","InChI=1S/C5H8N2O4/c1-4(8)11-3-5(7-10)2-6-9/h2,9-10H,3H2,1H3","pKa1",9.78,25,"C=0.0024-0.005 I=0.1(KNO3) probably mixed constant","E",,"U9",,,"2,3-Bis(hydroxyimino)propyl acetate","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3187","O=C(O)CCSCCC(=O)O","InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa1",3.84,25,"C=0.005, I=0.1(NaClO4), concentration constants","E3bg, R3f","Approximate","S131",,,"4-Thiaheptanedioio acid","['OPSIN_nickname1', 'pubchem_nickname1']",2,"3,3'-Thiodipropionic-acid","serjeant",,"A",, +"serjeant3187","O=C(O)CCSCCC(=O)O","InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa2",4.66,25,"C=0.005, I=0.1(NaClO4), concentration constants","E3bg, R3f","Approximate","S131",,,"4-Thiaheptanedioio acid","['OPSIN_nickname1', 'pubchem_nickname1']",2,"3,3'-Thiodipropionic-acid","serjeant",,"A",, +"serjeant3187","O=C(O)CCSCCC(=O)O","InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa1",4.09,20,"I=0.1(NaClO4), mixed constants","E3bg","Uncertain","C8",,,"4-Thiaheptanedioio acid","['OPSIN_nickname1', 'pubchem_nickname1']",2,"3,3'-Thiodipropionic-acid","serjeant",,"A",, +"serjeant3187","O=C(O)CCSCCC(=O)O","InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa2",4.91,20,"I=0.1(NaClO4), mixed constants","E3bg","Uncertain","C8",,,"4-Thiaheptanedioio acid","['OPSIN_nickname1', 'pubchem_nickname1']",2,"3,3'-Thiodipropionic-acid","serjeant",,"A",, +"serjeant3188","CC(C)(SCC(=O)O)C(=O)O","InChI=1S/C6H10O4S/c1-6(2,5(9)10)11-3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)","pKa1",3.74,25,"C<0.001 +Microscopic constants are calculated from +data on the two corresponding monoesters","E3bg","Approximate","S93",,,"3-Thiapentanedioic acid, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3188","CC(C)(SCC(=O)O)C(=O)O","InChI=1S/C6H10O4S/c1-6(2,5(9)10)11-3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)","pKa2",4.3,25,"C<0.001 +Microscopic constants are calculated from +data on the two corresponding monoesters","E3bg","Approximate","S93",,,"3-Thiapentanedioic acid, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3189","CC(SC(C)C(=O)O)C(=O)O","InChI=1S/C6H10O4S/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)","pKa1",3.4,25,"C<0.001, mixture of stereoisomers","E3bg","Uncertain","S93",,,"3-Thiapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.5", +"serjeant3189","CC(SC(C)C(=O)O)C(=O)O","InChI=1S/C6H10O4S/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)","pKa2",4.84,25,"C<0.001, mixture of stereoisomers","E3bg","Uncertain","S93",,,"3-Thiapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.5", +"serjeant3190","CCOC(=O)CSCC(=O)O","InChI=1S/C6H10O4S/c1-2-10-6(9)4-11-3-5(7)8/h2-4H2,1H3,(H,7,8)","pKa1",3.66,25,"C=0.00075","E3bg","Approximate","S93",,,"3-Thiapentanoic acid, 5-ethoxy-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3191","O=C(O)CSCCSCC(=O)O","InChI=1S/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa1",3.16,25,"I=0.1(NaClO4), concentration constants","E3bg, R3f","Approximate","S133",,,"3,6-Dithiaoctanedioic acid","['manual_inconsistent']",1,"Ethylenebis (thioacetic acid)","serjeant",,"A",, +"serjeant3191","O=C(O)CSCCSCC(=O)O","InChI=1S/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa2",4.1,25,"I=0.1(NaClO4), concentration constants","E3bg, R3f","Approximate","S133",,,"3,6-Dithiaoctanedioic acid","['manual_inconsistent']",1,"Ethylenebis (thioacetic acid)","serjeant",,"A",, +"serjeant3191","O=C(O)CSCCSCC(=O)O","InChI=1S/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa1",3.19,25,"I=0.1(K2SO4)","E3bg","Approximate","J5",,,"3,6-Dithiaoctanedioic acid","['manual_inconsistent']",1,"Ethylenebis (thioacetic acid)","serjeant",,"A",, +"serjeant3191","O=C(O)CSCCSCC(=O)O","InChI=1S/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa2",3.81,25,"I=0.1(K2SO4)","E3bg","Approximate","J5",,,"3,6-Dithiaoctanedioic acid","['manual_inconsistent']",1,"Ethylenebis (thioacetic acid)","serjeant",,"A",, +"serjeant3191","O=C(O)CSCCSCC(=O)O","InChI=1S/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa1",3.39,20,"I=0.1(NaClO4), mixed constants","E3bg","Approximate","S2",,,"3,6-Dithiaoctanedioic acid","['manual_inconsistent']",1,"Ethylenebis (thioacetic acid)","serjeant",,"A",, +"serjeant3191","O=C(O)CSCCSCC(=O)O","InChI=1S/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa2",4.21,20,"I=0.1(NaClO4), mixed constants","E3bg","Approximate","S2",,,"3,6-Dithiaoctanedioic acid","['manual_inconsistent']",1,"Ethylenebis (thioacetic acid)","serjeant",,"A",, +"serjeant3192","O=C(O)CCSSCCC(=O)O","InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa1",3.88,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d","Uncertain","H23",,,"4,5-Dithiaoctanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3192","O=C(O)CCSSCCC(=O)O","InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa2",4.47,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d","Uncertain","H23",,,"4,5-Dithiaoctanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3192","O=C(O)CCSSCCC(=O)O","InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa1",4.02,20,"I=0.1(NaClO4), mixed constants","E3bg","Uncertain","O21",,,"4,5-Dithiaoctanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3192","O=C(O)CCSSCCC(=O)O","InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)","pKa2",4.77,20,"I=0.1(NaClO4), mixed constants","E3bg","Uncertain","O21",,,"4,5-Dithiaoctanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3193","NC(=O)CN(CC(=O)O)CC(=O)O","InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)","pKaH1",2.3,20,"I=0.1(KCl), concentration constants","E3bg","Uncertain","S40",,,"3-Azapentanedioic acid, 3-carbamoylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid N-carbamoylmethyl","serjeant",,"AH",, +"serjeant3193","NC(=O)CN(CC(=O)O)CC(=O)O","InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)","pKa1",6.6,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","S40",,,"3-Azapentanedioic acid, 3-carbamoylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid N-carbamoylmethyl","serjeant",,"A","20 (assumed)", +"serjeant3193a","O=C(O)CCN(CCC(=O)O)[N+](=O)[O-]","InChI=1S/C6H10N2O6/c9-5(10)1-3-7(8(13)14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)","pKa1",3.78,21,"C=0.01, mixed constants","E3bg","Uncertain","N37",,,"4-Azaheptanedioic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3193a","O=C(O)CCN(CCC(=O)O)[N+](=O)[O-]","InChI=1S/C6H10N2O6/c9-5(10)1-3-7(8(13)14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)","pKa2",5.02,21,"C=0.01, mixed constants","E3bg","Uncertain","N37",,,"4-Azaheptanedioic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3194","CN(C)N=Cc1[nH]nnc1NC(N)=O","InChI=1S/C6H11N7O/c1-13(2)8-3-4-5(9-6(7)14)11-12-10-4/h3H,1-2H3,(H4,7,9,10,11,12,14)","pKaH1",2.49,20,,"O5","Approximate","A35",,,"1,2,3-Triazole-5-carbaldehyde dimethylhydrazone, 4-ureido-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"AH",, +"serjeant3194","CN(C)N=Cc1[nH]nnc1NC(N)=O","InChI=1S/C6H11N7O/c1-13(2)8-3-4-5(9-6(7)14)11-12-10-4/h3H,1-2H3,(H4,7,9,10,11,12,14)","pKa1",7.75,20,,"O5","Approximate","A35",,,"1,2,3-Triazole-5-carbaldehyde dimethylhydrazone, 4-ureido-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3195","CC(=O)C(=NO)C(C)C","InChI=1S/C6H11NO2/c1-4(2)6(7-9)5(3)8/h4,9H,1-3H3","pKa1",9.5,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","G39",,,"2-Pentanone, 3-hydroxyimino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3196","O=C(O)[C@@H]1CCCCN1","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1","pKaH1",2.29,20,"C=0.004","E3bg","Approximate","C3",,,"2-Piperidinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Pipecolic acid","serjeant",,"AH",, +"serjeant3196","O=C(O)[C@@H]1CCCCN1","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1","pKa1",10.77,20,"C=0.004","E3bg","Approximate","C3",,,"2-Piperidinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Pipecolic acid","serjeant",,"A",, +"serjeant3197","CC1(C)CCC(=O)N1O","InChI=1S/C6H11NO2/c1-6(2)4-3-5(8)7(6)9/h9H,3-4H2,1-2H3","pKa1",8.7,,"Conditions not stated","E3bg","Uncertain","B101",,,"2-Pyrrolidinone, 1-hydroxy-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3198","NCCCC1NC(=O)NC1=O","InChI=1S/C6H11N3O2/c7-3-1-2-4-5(10)9-6(11)8-4/h4H,1-3,7H2,(H2,8,9,10,11)","pKaH1",8.8,25,,"E3bg","Uncertain","R40",,,"imidazolidine-2,4-dione, 5-(3-aminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3198","NCCCC1NC(=O)NC1=O","InChI=1S/C6H11N3O2/c7-3-1-2-4-5(10)9-6(11)8-4/h4H,1-3,7H2,(H2,8,9,10,11)","pKa1",10.5,25,,"E3bg","Uncertain","R40",,,"imidazolidine-2,4-dione, 5-(3-aminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3199","CC(Cl)CCCC(=O)O","InChI=1S/C6H11ClO2/c1-5(7)3-2-4-6(8)9/h5H,2-4H2,1H3,(H,8,9)","pKa1",4.6,25,,"E3bg","Uncertain","C57",,,"hexanoic acid, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3200","CCOC(=O)C(N)C(C)=O","InChI=1S/C6H11NO3/c1-3-10-6(9)5(7)4(2)8/h5H,3,7H2,1-2H3","pKaH1",5.2,22,,"E3bg","Uncertain","L7",,,"Ethyl 2-amino-3-oxobutanoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant3200","CCOC(=O)C(N)C(C)=O","InChI=1S/C6H11NO3/c1-3-10-6(9)5(7)4(2)8/h5H,3,7H2,1-2H3","pKa1",11,22,,"E3bg","Uncertain","L7",,,"Ethyl 2-amino-3-oxobutanoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3201","O=C1NC(=O)C(CCCNO)N1","InChI=1S/C6H11N3O3/c10-5-4(2-1-3-7-12)8-6(11)9-5/h4,7,12H,1-3H2,(H2,8,9,10,11)","pKaH1",5.6,25,,"E3bg","Uncertain","R40",,,"imidazolidine-2,4-dione, 5-(3-hydroxyaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3201","O=C1NC(=O)C(CCCNO)N1","InChI=1S/C6H11N3O3/c10-5-4(2-1-3-7-12)8-6(11)9-5/h4,7,12H,1-3H2,(H2,8,9,10,11)","pKa1",9,25,,"E3bg","Uncertain","R40",,,"imidazolidine-2,4-dione, 5-(3-hydroxyaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3202","CCN(CC(=O)O)CC(=O)O","InChI=1S/C6H11NO4/c1-2-7(3-5(8)9)4-6(10)11/h2-4H2,1H3,(H,8,9)(H,10,11)","pKaH1",2.55,21,"I=0.1, concentration constants","E3bg","Approximate","V10",,,"3-Azapentanedioic acid, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid N-ethyl","serjeant",,"AH",, +"serjeant3202","CCN(CC(=O)O)CC(=O)O","InChI=1S/C6H11NO4/c1-2-7(3-5(8)9)4-6(10)11/h2-4H2,1H3,(H,8,9)(H,10,11)","pKa1",8.56,21,"I=0.1, concentration constants","E3bg","Approximate","V10",,,"3-Azapentanedioic acid, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid N-ethyl","serjeant",,"A",, +"serjeant3203","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKaH1",3.27,24.9,"I=0.1(KNO3), concentration constants","E3bg","Approximate","K27",,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycylglycine","serjeant",,"AH",, +"serjeant3203","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKa1",7.9,24.9,"I=0.1(KNO3), concentration constants","E3bg","Approximate","K27",,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycylglycine","serjeant",,"A",, +"serjeant3203","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKaH1",3.18,25,"I=0.1(NaClO4), concentration constants","E3bg","Approximate","B148","Thermodynamic quantities are given",,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycylglycine","serjeant",,"AH",, +"serjeant3203","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKa1",7.87,25,"I=0.1(NaClO4), concentration constants","E3bg","Approximate","B148","Thermodynamic quantities are given",,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycylglycine","serjeant",,"A",, +"serjeant3203","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKaH1",3.3,25,"I=0.16 (KCl), mixed constants","E3bg","Approximate","B151",,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycylglycine","serjeant",,"AH",, +"serjeant3203","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKa1",7.96,25,"I=0.16 (KCl), mixed constants","E3bg","Approximate","B151",,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycylglycine","serjeant",,"A",, +"serjeant3203","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKaH1",3.71,25,"I=3.0(NaClO4), concentration constants","E3bg","Approximate","O26",,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycylglycine","serjeant",,"AH",, +"serjeant3203","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKa1",8.55,25,"I=3.0(NaClO4), concentration constants","E3bg","Approximate","O26",,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycylglycine","serjeant",,"A",, +"serjeant3203","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKa1",8.57,0.35,"I=0.09 (KCl), concentration constant","E3bg","Approximate","M125","Thermodynamic quantities are derived from the results",,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycylglycine","serjeant",,"A",, +"serjeant3203","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKa1",7.74,30,"I=0.09 (KCl), concentration constant","E3bg","Approximate","M125","Thermodynamic quantities are derived from the results",,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycylglycine","serjeant",,"A",, +"serjeant3203","NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)","pKa1",7.51,48.8,"I=0.09 (KCl), concentration constant","E3bg","Approximate","M125","Thermodynamic quantities are derived from the results",,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycylglycine","serjeant",,"A",, +"serjeant3204","O=C(O)CN(CCO)CC(=O)O","InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)","pKaH1",2.16,25,"C=0.001, I=0.1, mixed constants","E3bg","Approximate","Z5",," Other values in J15 and V10","3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"HIMDA; Iminodiacetic acid N-(2-hydroxyethyl)","serjeant",,"AH",, +"serjeant3204","O=C(O)CN(CCO)CC(=O)O","InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)","pKa1",8.72,25,"C=0.001, I=0.1, mixed constants","E3bg","Approximate","Z5",," Other values in J15 and V10","3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"HIMDA; Iminodiacetic acid N-(2-hydroxyethyl)","serjeant",,"A",, +"serjeant3204","O=C(O)CN(CCO)CC(=O)O","InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)","pKa2(OH)",13.7,25,"C=0.04, I=0.7","E3bg","Uncertain","Z5",," Other values in J15 and V10","3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"HIMDA; Iminodiacetic acid N-(2-hydroxyethyl)","serjeant",,"A","25 (assumed)", +"serjeant3204","O=C(O)CN(CCO)CC(=O)O","InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)","pKaH1",2.44,0.4,"I=0.1(KNO3), concentration constants","E3bg","Approximate","K25",," Other values in J15 and V10","3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"HIMDA; Iminodiacetic acid N-(2-hydroxyethyl)","serjeant",,"AH",, +"serjeant3204","O=C(O)CN(CCO)CC(=O)O","InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)","pKa1",9.92,0.4,"I=0.1(KNO3), concentration constants","E3bg","Approximate","K25",," Other values in J15 and V10","3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"HIMDA; Iminodiacetic acid N-(2-hydroxyethyl)","serjeant",,"A",, +"serjeant3204","O=C(O)CN(CCO)CC(=O)O","InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)","pKaH1",2.2,25,"I=0.1(KNO3)","E3bg","Approximate","R2",," Other values in J15 and V10","3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"HIMDA; Iminodiacetic acid N-(2-hydroxyethyl)","serjeant",,"AH",, +"serjeant3204","O=C(O)CN(CCO)CC(=O)O","InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)","pKa1",8.72,25,"I=0.1(KNO3)","E3bg","Approximate","R2",," Other values in J15 and V10","3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"HIMDA; Iminodiacetic acid N-(2-hydroxyethyl)","serjeant",,"A",, +"serjeant3204","O=C(O)CN(CCO)CC(=O)O","InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)","pKaH1",2.22,25,"I=1.0(KNO3)","E3bg","Approximate","R2",," Other values in J15 and V10","3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"HIMDA; Iminodiacetic acid N-(2-hydroxyethyl)","serjeant",,"AH","25 (assumed)", +"serjeant3204","O=C(O)CN(CCO)CC(=O)O","InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)","pKa1",8.67,25,"I=1.0(KNO3)","E3bg","Approximate","R2",," Other values in J15 and V10","3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"HIMDA; Iminodiacetic acid N-(2-hydroxyethyl)","serjeant",,"A","25 (assumed)", +"serjeant3204","O=C(O)CN(CCO)CC(=O)O","InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)","pKaH1",2.2,20,"I=0.1 (KCl), concentration constants","E3bg","Uncertain","S40",," Other values in J15 and V10","3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"HIMDA; Iminodiacetic acid N-(2-hydroxyethyl)","serjeant",,"AH",, +"serjeant3204","O=C(O)CN(CCO)CC(=O)O","InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)","pKa1",8.73,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","S40",," Other values in J15 and V10","3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"HIMDA; Iminodiacetic acid N-(2-hydroxyethyl)","serjeant",,"A","20 (assumed)", +"serjeant3204","O=C(O)CN(CCO)CC(=O)O","InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)","pKaH1",1.91,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","T31",," Other values in J15 and V10","3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"HIMDA; Iminodiacetic acid N-(2-hydroxyethyl)","serjeant",,"AH",, +"serjeant3204","O=C(O)CN(CCO)CC(=O)O","InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)","pKa1",8.72,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","T31",," Other values in J15 and V10","3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"HIMDA; Iminodiacetic acid N-(2-hydroxyethyl)","serjeant",,"A",, +"serjeant3205","CN(C)C(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C6H11N3O5/c1-7(2)6(10)4-3-5(8(11)12)9(13)14/h5H,3-4H2,1-2H3","pKa1",4.49,20,,"O5","Approximate","T58a",,,"butanamide, NN-dimethyl-4,4-dinitro-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3206","S=C(S)NC1CCCC1","InChI=1S/C6H11NS2/c8-6(9)7-5-3-1-2-4-5/h5H,1-4H2,(H2,7,8,9)","pKa1",3,21,"C=0.01-0.00001, concentration constant","O5","Uncertain","T66",,,"methanedithioic acid, cyclopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-cyclopentyl","serjeant",,"A",, +"serjeant3206","S=C(S)NC1CCCC1","InChI=1S/C6H11NS2/c8-6(9)7-5-3-1-2-4-5/h5H,1-4H2,(H2,7,8,9)","pKa1",2.84,21,"(Compound unstable in acid solution)","E","Uncertain","T66",,,"methanedithioic acid, cyclopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-cyclopentyl","serjeant",,"A","21 (assumed)", +"serjeant3207","S=C(S)N1CCCCC1","InChI=1S/C6H11NS2/c8-6(9)7-4-2-1-3-5-7/h1-5H2,(H,8,9)","pKa1",6.32,15,"From pH measurements on the Na-salt",,,"P86",,,"Piperidinecarbodithioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3207","S=C(S)N1CCCCC1","InChI=1S/C6H11NS2/c8-6(9)7-4-2-1-3-5-7/h1-5H2,(H,8,9)","pKa1",5.64,25,"From pH measurements on the Na-salt",,,"P86",,,"Piperidinecarbodithioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3207","S=C(S)N1CCCCC1","InChI=1S/C6H11NS2/c8-6(9)7-4-2-1-3-5-7/h1-5H2,(H,8,9)","pKa1",7.7,40,"From pH measurements on the Na-salt",,,"P86",,,"Piperidinecarbodithioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3209","CC(C)(C)COC(=S)S","InChI=1S/C6H12OS2/c1-6(2,3)4-7-5(8)9/h4H2,1-3H3,(H,8,9)","pKa1",1.62,"not_stated",,"O5","Uncertain","Z2",,,"methanedithioic acid, neopentyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Xantic acid, neopentyl","serjeant",,"A",, +"serjeant3210","CCCCCOC(=S)S","InChI=1S/C6H12OS2/c1-2-3-4-5-7-6(8)9/h2-5H2,1H3,(H,8,9)","pKa1",1.8,"not stated",,"O5","Uncertain","Z2",,,"methanedithioic acid, pentyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, pentyl","serjeant",,"A",, +"serjeant3210","CCCCCOC(=S)S","InChI=1S/C6H12OS2/c1-2-3-4-5-7-6(8)9/h2-5H2,1H3,(H,8,9)","pKa1",2.96,0,"Extrapolated to zero time","E3d",,"G5",,,"methanedithioic acid, pentyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, pentyl","serjeant",,"A",, +"serjeant3210","CCCCCOC(=S)S","InChI=1S/C6H12OS2/c1-2-3-4-5-7-6(8)9/h2-5H2,1H3,(H,8,9)","pKa1",3.44,,"Extrapolated to zero time",,,"H27",,,"methanedithioic acid, pentyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, pentyl","serjeant",,"A",, +"serjeant3211","CC(=O)C(CN(C)C)=NO","InChI=1S/C6H12N2O2/c1-5(9)6(7-10)4-8(2)3/h10H,4H2,1-3H3","pKaH1",7.05,30,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","E18",,,"2-Butanone, 4-dimethylamino-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3211","CC(=O)C(CN(C)C)=NO","InChI=1S/C6H12N2O2/c1-5(9)6(7-10)4-8(2)3/h10H,4H2,1-3H3","pKaH1",6.92,25,"C=0.0025-0.005, I=0.1(KNO3) probably mixed constants","E",,"U9",,,"2-Butanone, 4-dimethylamino-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3211","CC(=O)C(CN(C)C)=NO","InChI=1S/C6H12N2O2/c1-5(9)6(7-10)4-8(2)3/h10H,4H2,1-3H3","pKa1",10.35,25,"C=0.0025-0.005, I=0.1(KNO3) probably mixed constants","E",,"U9",,,"2-Butanone, 4-dimethylamino-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3212","CCCCSCC(=O)O","InChI=1S/C6H12O2S/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8)","pKa1",3.739,25,"C=0.001, I=0.10(KNO3), concentration constant","E3bg","Approximate","P40",,,"acetic acid, butylthio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3213","CCC(C)SCC(=O)O","InChI=1S/C6H12O2S/c1-3-5(2)9-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)","pKa1",3.768,25,"C=0.001, I=0.10(KNO3), concentration constant","E3bg","Approximate","P40",,,"acetic acid, sec-butylthio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3215","NCCN(CC(=O)O)CC(=O)O","InChI=1S/C6H12N2O4/c7-1-2-8(3-5(9)10)4-6(11)12/h1-4,7H2,(H,9,10)(H,11,12)","pKaH1",5.58,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","S40",,,"3-Azapentanedioic acid, 3-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-aminoethyl)","serjeant",,"AH",, +"serjeant3215","NCCN(CC(=O)O)CC(=O)O","InChI=1S/C6H12N2O4/c7-1-2-8(3-5(9)10)4-6(11)12/h1-4,7H2,(H,9,10)(H,11,12)","pKa1",11.05,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","S40",,,"3-Azapentanedioic acid, 3-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-aminoethyl)","serjeant",,"A",, +"serjeant3216","CC(C)(C)CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C6H12N2O4/c1-6(2,3)4-5(7(9)10)8(11)12/h5H,4H2,1-3H3","pKa1",5.05,20,,"O5","Approximate","T58a",,,"butane, 3,3-dimethyl-1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3217","O=C(O)CNCCNCC(=O)O","InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)","pKa1",6.48,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","T26",,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"EDDA; Ethylenediminodiacetic acid","serjeant",,"AH",, +"serjeant3217","O=C(O)CNCCNCC(=O)O","InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)","pKa2",9.57,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","T26",,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"EDDA; Ethylenediminodiacetic acid","serjeant",,"A",, +"serjeant3217","O=C(O)CNCCNCC(=O)O","InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)","pKa1",6.42,25,"I=0.1 (KCl)","E3bg, R3g","Approximate","D67",,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"EDDA; Ethylenediminodiacetic acid","serjeant",,"AH",, +"serjeant3217","O=C(O)CNCCNCC(=O)O","InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)","pKa2",9.46,25,"I=0.1 (KCl)","E3bg, R3g","Approximate","D67",,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"EDDA; Ethylenediminodiacetic acid","serjeant",,"A",, +"serjeant3217","O=C(O)CNCCNCC(=O)O","InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)","pKa1",6.55,25,"C=0.005-0.01, I=0.1(KNO3), concentration constants","E3bg","Approximate","D27","Thermodynamic quantities are also given",,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"EDDA; Ethylenediminodiacetic acid","serjeant",,"AH",, +"serjeant3217","O=C(O)CNCCNCC(=O)O","InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)","pKa2",9.62,25,"C=0.005-0.01, I=0.1(KNO3), concentration constants","E3bg","Approximate","D27","Thermodynamic quantities are also given",,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"EDDA; Ethylenediminodiacetic acid","serjeant",,"A",, +"serjeant3218","CCCCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C6H12N2O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3","pKa1",5.6,5,"C=0.005-0.015, mixed constant","O5","Approximate","N39, N38","Thermodynamic quantities are derived from the results",,"hexane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3218","CCCCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C6H12N2O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3","pKa1",5.41,20,"C=0.005-0.015, mixed constant","O5","Approximate","N39, N38","Thermodynamic quantities are derived from the results",,"hexane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3218","CCCCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C6H12N2O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3","pKa1",5.23,40,"C=0.005-0.015, mixed constant","O5","Approximate","N39, N38","Thermodynamic quantities are derived from the results",,"hexane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3218","CCCCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C6H12N2O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3","pKa1",5.07,60,"C=0.005-0.015, mixed constant","O5","Approximate","N39, N38","Thermodynamic quantities are derived from the results",,"hexane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3219","O=S1(=O)CCCCCS(=O)(=O)C1","InChI=1S/C6H12O4S2/c7-11(8)4-2-1-3-5-12(9,10)6-11/h1-6H2","pKa1",10.99,25,"No details",,"Uncertain","C76",,,"1,3-Dithiacyclooctane, 1,1,3,3-tetroxide-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3221","CN1CCN(C(=S)S)CC1","InChI=1S/C6H12N2S2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)","pKa1",6.03,15,"From pH measurements on Na-salt",,"Uncertain","P86",,,"1-Piperazinecarbodithioic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3221","CN1CCN(C(=S)S)CC1","InChI=1S/C6H12N2S2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)","pKa1",6.62,25,"From pH measurements on Na-salt",,"Uncertain","P86",,,"1-Piperazinecarbodithioic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3221","CN1CCN(C(=S)S)CC1","InChI=1S/C6H12N2S2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)","pKa1",7.42,40,"From pH measurements on Na-salt",,"Uncertain","P86",,,"1-Piperazinecarbodithioic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3222","CCCCCC(=O)NO","InChI=1S/C6H13NO2/c1-2-3-4-5-6(8)7-9/h9H,2-5H2,1H3,(H,7,8)","pKa1",9.75,"not_stated","I=0.2(NaCl)","E3bg","Uncertain","C72",,,"Hexanohydroxamic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A",, +"serjeant3222","CCCCCC(=O)NO","InChI=1S/C6H13NO2/c1-2-3-4-5-6(8)7-9/h9H,2-5H2,1H3,(H,7,8)","pKa1",9.48,30.5,"C=0.001, I=0.1(KNO3), mixed constant","E3d","Uncertain","S137",,,"Hexanohydroxamic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A",, +"serjeant3223","CCCC[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","pKa2",9.92,20,"C=0.001, mixed constant","E3bg","Approximate","P28",,,"hexanoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Norleucine","serjeant",,"A",, +"serjeant3223","CCCC[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1","pKa2",9.86,,"I=0.1","E3bg","Approximate","M102",,,"hexanoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Norleucine","serjeant",,"A",, +"serjeant3224","NCCCCCC(=O)O","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","pKa1",10.77,25,"I=0.5(KNO3), concentration constant","E3bg","Approximate","T23",,,"hexanoic acid, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3224","NCCCCCC(=O)O","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)","pKa1",10.85,25,"I=0.5(NaCl), mixed constant","E3bg","Approximate","S109",,,"hexanoic acid, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3225","CC[C@H](C)[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","pKaH1",2.66,25,"I=0.5 (KCl), mixed constants","E3bg","Approximate","L27",,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Isoleucine","serjeant",,"AH",, +"serjeant3225","CC[C@H](C)[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","pKa1",9.7,25,"I=0.5 (KCl), mixed constants","E3bg","Approximate","L27",,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Isoleucine","serjeant",,"A",, +"serjeant3225","CC[C@H](C)[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","pKa1",9.86,20,"C=0.02, mixed constant","E3bg","Approximate","P28",,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Isoleucine","serjeant",,"A",, +"serjeant3225","CC[C@H](C)[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","pKa1(DL)",9.76,25,"I=0.1","E3bg","Approximate","M102",,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Isoleucine","serjeant",,"A",, +"serjeant3225","CC[C@H](C)[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","pKa1(D[-])",9.73,25,"I=0.1","E3bg","Approximate","M102",,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Isoleucine","serjeant",,"A","25 (assumed)", +"serjeant3225","CC[C@H](C)[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1","pKa1(L[+])",9.69,25,"I=0.1","E3bg","Approximate","M102",,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Isoleucine","serjeant",,"A","25 (assumed)", +"serjeant3226","CC(C)C[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1","pKa1(DL)",9.71,25,"I=0.1","E3bg","Approximate","M102",,,"pentanoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Leucine","serjeant",,"A",, +"serjeant3226","CC(C)C[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1","pKa1(D[-])",9.69,25,"I=0.1","E3bg","Approximate","M102",,,"pentanoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Leucine","serjeant",,"A","25 (assumed)", +"serjeant3226","CC(C)C[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1","pKa1(D[+])",9.76,25,"I=0.1","E3bg","Approximate","M102",,,"pentanoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Leucine","serjeant",,"A","25 (assumed)", +"serjeant3226","CC(C)C[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1","pKa1",9.54,25,"I=0.16(KNO3), mixed constant","E3bg","Approximate","M72","Thermodynamic quantities are also given",,"pentanoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Leucine","serjeant",,"A",, +"serjeant3226","CC(C)C[C@H](N)C(=O)O","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1","pKa1",9.92,20,"C=0.02, mixed constant","E3bg","Approximate","P28",,,"pentanoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Leucine","serjeant",,"A",, +"serjeant3227","CC(=NO)C(CN(C)C)=NO","InChI=1S/C6H13N3O2/c1-5(7-10)6(8-11)4-9(2)3/h10-11H,4H2,1-3H3","pKa1",8.4,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)","E",,"U9",,,"2,3-Butanedione dioxime, 1-dimethylamino-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3227","CC(=NO)C(CN(C)C)=NO","InChI=1S/C6H13N3O2/c1-5(7-10)6(8-11)4-9(2)3/h10-11H,4H2,1-3H3","pKa2",10.45,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)","E",,"U9",,,"2,3-Butanedione dioxime, 1-dimethylamino-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3228","CN(C)CC(O)CC(=O)O","InChI=1S/C6H13NO3/c1-7(2)4-5(8)3-6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)","pKa1",3.81,25,"C=0.01","E3bg","Approximate","Y5",,,"butanoic acid, 4-dimethylamino-3-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Norcarnitine","serjeant",,"A",, +"serjeant3229","NC(=O)NCCC[C@H](N)C(=O)O","InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1","pKa2",9.71,25,"I=0.1(KNO3), concentration constant","E3bg","Approximate","C63",,,"pentanoic acid, 2-amino-5-ureido-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Citrulline","serjeant",,"A",, +"serjeant3230","O=P(O)(O)C1CCCCC1","InChI=1S/C6H13O3P/c7-10(8,9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,7,8,9)","pKa1",2.2,19,"C=0.05","E3bg","Uncertain","L21",,,"Cyclohexylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3230","O=P(O)(O)C1CCCCC1","InChI=1S/C6H13O3P/c7-10(8,9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,7,8,9)","pKa2",8.3,19,"C=0.05","E3bg","Uncertain","L21",,,"Cyclohexylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3231","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKaH1",1.68,20,"I=0.1(NaClO4)","O5","Approximate","S102",,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino","serjeant",,"AH",, +"serjeant3231","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKa1",8.14,20,"I=0.1(NaClO4)","O5","Approximate","S102",,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino","serjeant",,"A",, +"serjeant3231","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKaH1",2.5,25,"I=0.5, concentration constants","E3bg","Approximate","T52",,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino","serjeant",,"AH",, +"serjeant3231","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKa1",8.11,25,"I=0.5, concentration constants","E3bg","Approximate","T52",,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino","serjeant",,"A",, +"serjeant3231","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKaH1",1.99,,"I=0.5, concentration constants",,,"J15",,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino","serjeant",,"AH",, +"serjeant3231","O=C(O)CN(CCO)CCO","InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)","pKa1",8.41,,"I=0.5, concentration constants",,,"J15",,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino","serjeant",,"A",, +"serjeant3232","CCOP(=O)(CC(=O)O)OCC","InChI=1S/C6H13O5P/c1-3-10-12(9,11-4-2)5-6(7)8/h3-5H2,1-2H3,(H,7,8)","pKa1",3.3,25,"C=0.01, mixed constant","E3bg","Uncertain","M52",,,"acetic acid, 2-(diethoxyphosphinyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3233","N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO","InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1","pKa1",9.24,20,,"E",,"G15",,,"gluconic acid, 2-amino-2-deoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A",, +"serjeant3235","O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1","pKa1",5.84,20,"I=0.1 (KCl)","E3bg","Approximate","S37",,,"Fructose 6-(dihydrogen phosphate)","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A",, +"serjeant3236","O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1","pKa1",1.49,10.3,"C=0.01","E3bg","Uncertain","D26",,,"Glucose 6-(dihydrogen phosphate)","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3236","O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1","pKa1",1.5,20,"C=0.01","E3bg","Uncertain","D26",,,"Glucose 6-(dihydrogen phosphate)","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3236","O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1","pKa1",1.54,30.5,"C=0.01","E3bg","Uncertain","D26",,,"Glucose 6-(dihydrogen phosphate)","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3236","O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1","pKa1",1.61,40.1,"C=0.01","E3bg","Uncertain","D26",,,"Glucose 6-(dihydrogen phosphate)","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3236","O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1","pKa1",1.67,50,"C=0.01","E3bg","Uncertain","D26",,,"Glucose 6-(dihydrogen phosphate)","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3236","O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1","pKa2",6.22,10.3,"C=0.01","E3bg","Approximate","D26",,,"Glucose 6-(dihydrogen phosphate)","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3236","O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1","pKa2",6.22,20,"C=0.01","E3bg","Approximate","D26",,,"Glucose 6-(dihydrogen phosphate)","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3236","O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1","pKa2",6.24,30.5,"C=0.01","E3bg","Approximate","D26",,,"Glucose 6-(dihydrogen phosphate)","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3236","O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1","pKa2",6.28,40.1,"C=0.01","E3bg","Approximate","D26",,,"Glucose 6-(dihydrogen phosphate)","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3236","O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1","pKa2",6.31,50,"C=0.01","E3bg","Approximate","D26",,,"Glucose 6-(dihydrogen phosphate)","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3236","O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1","pKa1",1.65,25,"C=0.02","E3bg","Uncertain","B171",,,"Glucose 6-(dihydrogen phosphate)","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3236","O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1","pKa2",6.11,25,"C=0.02","E3bg","Approximate","B171",,,"Glucose 6-(dihydrogen phosphate)","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3236","O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1","pKa1",1.6,70,"C=0.02","E3bg","Uncertain","B171",,,"Glucose 6-(dihydrogen phosphate)","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3236","O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1","pKa2",6.2,70,"C=0.02","E3bg","Uncertain","B171",,,"Glucose 6-(dihydrogen phosphate)","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3236","O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1","pKa3",11.71,25,"C=0.02","CAL","Approximate","I34","Thermodynamic quantities are also given",,"Glucose 6-(dihydrogen phosphate)","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3237","CC(C)CCNC(=S)S","InChI=1S/C6H13NS2/c1-5(2)3-4-7-6(8)9/h5H,3-4H2,1-2H3,(H2,7,8,9)","pKa1",2.91,21,"C=0.01-0.00001 concentration constant","O5","Uncertain","T66",,,"methanedithioic acid, isopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-isopentyl","serjeant",,"A",, +"serjeant3237","CC(C)CCNC(=S)S","InChI=1S/C6H13NS2/c1-5(2)3-4-7-6(8)9/h5H,3-4H2,1-2H3,(H2,7,8,9)","pKa1",2.73,21,"(Compound unstable in acid solution)","E","Uncertain","T66",,,"methanedithioic acid, isopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-isopentyl","serjeant",,"A","21 (assumed)", +"serjeant3238","CNC(C)(C)C(C)=NO","InChI=1S/C6H14N2O/c1-5(8-9)6(2,3)7-4/h7,9H,1-4H3","pKa1",9.24,25,"I=0.002","CAL","Uncertain","W8","Thermodynamic quantities are also given",,"2-Butanone oxime, 3-methyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3239","CCN(CC)CC(=O)NO","InChI=1S/C6H14N2O2/c1-3-8(4-2)5-6(9)7-10/h10H,3-5H2,1-2H3,(H,7,9)","pKa1",7.2,25,"C=0.02, I=0.1 (KCl), mixed constant","E3bg","Uncertain","M66",,,"acetohydroxamic acid, 2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25(?)", +"serjeant3240","CN(C)CCCC(=O)NO","InChI=1S/C6H14N2O2/c1-8(2)5-3-4-6(9)7-10/h10H,3-5H2,1-2H3,(H,7,9)","pKa1",8.4,25,"C=0.02, I=0.1, mixed constant","E3bg","Uncertain","M66",,,"butanohydroxamic acid, 4-dimethylamino-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","25(?)", +"serjeant3241","NC(N)=NCCCC(N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)","pKa2",9.36,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","C63",,,"pentanoic acid, 2-amino-5-guanido-","['manual_inconsistent']",1,"Arginine","serjeant",,"A",, +"serjeant3241","NC(N)=NCCCC(N)C(=O)O","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)","pKa3",11.5,25,"I=0.1(KNO3), concentration constants","E3bg","Uncertain","C63",,,"pentanoic acid, 2-amino-5-guanido-","['manual_inconsistent']",1,"Arginine","serjeant",,"A","25 (assumed)", +"serjeant3242","NC(CCCCNO)C(=O)O","InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)","pKa2",5.7,25,,"E3bg","Uncertain","R40",,,"hexanoic acid, 2-amino-6-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3242","NC(CCCCNO)C(=O)O","InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)","pKa3",9.5,25,,"E3bg","Uncertain","R40",,,"hexanoic acid, 2-amino-6-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3243","OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CS","InChI=1S/C6H14O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1","pKa1",9.5,20,,"O5","Approximate","D8",,,"d-Sorbitol, 1-thiol-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3243","OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CS","InChI=1S/C6H14O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1","pKa1",9.35,30,,"O5","Approximate","D8",,,"d-Sorbitol, 1-thiol-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3243","OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CS","InChI=1S/C6H14O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1","pKa1",9.2,40,,"O5","Approximate","D8",,,"d-Sorbitol, 1-thiol-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3244","O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1","pKa3",6.43,25,"I=0.096","E3bg","Approximate","M15",,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid","serjeant",,"A",, +"serjeant3244","O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1","pKa4",7.28,25,"I=0.096","E3bg","Approximate","M15",,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid","serjeant",,"A",, +"serjeant3244","O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1","pKa3",6.14,25,"I=0.05","E3bg","Approximate","M15",,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid","serjeant",,"A",, +"serjeant3244","O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1","pKa4",6.93,25,"I=0.05","E3bg","Approximate","M15",,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid","serjeant",,"A",, +"serjeant3244","O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1","pKa3",6.08,30,"I=0.05","E3bg","Approximate","M15",,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid","serjeant",,"A",, +"serjeant3244","O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1","pKa4",6.91,30,"I=0.05","E3bg","Approximate","M15",,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid","serjeant",,"A",, +"serjeant3244","O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1","pKa3",6.07,35,"I=0.05","E3bg","Approximate","M15",,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid","serjeant",,"A",, +"serjeant3244","O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1","pKa4",6.91,35,"I=0.05","E3bg","Approximate","M15",,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid","serjeant",,"A",, +"serjeant3244","O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1","pKa3",5.94,40,"I=0.096","E3bg","Approximate","M15",,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid","serjeant",,"A",, +"serjeant3244","O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1","pKa4",6.75,40,"I=0.096","E3bg","Approximate","M15",,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid","serjeant",,"A",, +"serjeant3245","NCCCC[C@H](N)C(=O)NO","InChI=1S/C6H15N3O2/c7-4-2-1-3-5(8)6(10)9-11/h5,11H,1-4,7-8H2,(H,9,10)/t5-/m0/s1","pKa1",7.93,,"I=0.2(NaCl), mixture of D and L isomers","E3bg","Uncertain","C72",,,"hexanohydroxamic acid, 2,6-diamino-","['OPSIN_name1', 'OPSIN_nickname1']",2,"Lysine hydroxamic acid","serjeant",,"A",, +"serjeant3246","CCCP(=O)(O)CCC","InChI=1S/C6H15O2P/c1-3-5-9(7,8)6-4-2/h3-6H2,1-2H3,(H,7,8)","pKa1",3.26,20,"C=0.0004-0.05, concentration constant","C2","Approximate","K63",,,"Dipropylphosphinic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A",, +"serjeant3247","CCCCCCP(=O)(O)O","InChI=1S/C6H15O3P/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H2,7,8,9)","pKa1",2.4,17,"C=0.02","E3bg","Uncertain","L21",,,"Hexylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3247","CCCCCCP(=O)(O)O","InChI=1S/C6H15O3P/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H2,7,8,9)","pKa2",8.2,17,"C=0.02","E3bg","Uncertain","L21",,,"Hexylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3247","CCCCCCP(=O)(O)O","InChI=1S/C6H15O3P/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H2,7,8,9)","pKa1",2.6,"not_stated","C=0.02","E3bg","Uncertain","C38",,,"Hexylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3247","CCCCCCP(=O)(O)O","InChI=1S/C6H15O3P/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H2,7,8,9)","pKa2",7.9,"not_stated","C=0.02","E3bg","Uncertain","C38",,,"Hexylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3248","CCCOP(=O)(O)OCCC","InChI=1S/C6H15O4P/c1-3-5-9-11(7,8)10-6-4-2/h3-6H2,1-2H3,(H,7,8)","pKa1",1.59,25,"m=0.04","E3bg","Uncertain","K67",,,"Dipropyl hydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3248","CCCOP(=O)(O)OCCC","InChI=1S/C6H15O4P/c1-3-5-9-11(7,8)10-6-4-2/h3-6H2,1-2H3,(H,7,8)","pKa1",1.52,"not_stated","C=0.005, I<0.025, 7% ethanol","E3bg","Uncertain","M57",,,"Dipropyl hydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"7% ethanol" +"serjeant3248","CCCOP(=O)(O)OCCC","InChI=1S/C6H15O4P/c1-3-5-9-11(7,8)10-6-4-2/h3-6H2,1-2H3,(H,7,8)","pKa1",1.52,20,"7% ethanol","E",,"K3",,,"Dipropyl hydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"7% ethanol" +"serjeant3249","CC(C)P(=S)(S)C(C)C","InChI=1S/C6H15PS2/c1-5(2)7(8,9)6(3)4/h5-6H,1-4H3,(H,8,9)","pKa1",1.64,20,"C=0.005, 7% ethanol, mixed constant","E3bg","Uncertain","K5, K6",,,"Di-isopropylphosphinodithioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant3250","CCCP(=S)(S)CCC","InChI=1S/C6H15PS2/c1-3-5-7(8,9)6-4-2/h3-6H2,1-2H3,(H,8,9)","pKa1",1.84,20,"C=0.005, 7% ethanol, mixed constant","E3bg","Uncertain","K5, K6",,,"Dipropylphosphinodithoic acid","['manual_no_smiles']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant3251","O=P(O)(O)CCCCCCP(=O)(O)O","InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)","pKa1",1.8,25,"I=0.1 (KCl)","E3bg, R3f","Uncertain","K4",,,"1,6-Hexanediyldiphosphonic acid","['manual_inconsistent']",1,"HEDPA; Hexamethylene diphosphonic acid","serjeant",,"A",, +"serjeant3251","O=P(O)(O)CCCCCCP(=O)(O)O","InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)","pKa2",3.07,25,"I=0.1 (KCl)","E3bg, R3f","Approximate","K4",,,"1,6-Hexanediyldiphosphonic acid","['manual_inconsistent']",1,"HEDPA; Hexamethylene diphosphonic acid","serjeant",,"A","25 (assumed)", +"serjeant3251","O=P(O)(O)CCCCCCP(=O)(O)O","InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)","pKa3",7.65,25,"I=0.1 (KCl)","E3bg, R3f","Approximate","K4",,,"1,6-Hexanediyldiphosphonic acid","['manual_inconsistent']",1,"HEDPA; Hexamethylene diphosphonic acid","serjeant",,"A","25 (assumed)", +"serjeant3251","O=P(O)(O)CCCCCCP(=O)(O)O","InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)","pKa4",8.37,25,"I=0.1 (KCl)","E3bg, R3f","Approximate","K4",,,"1,6-Hexanediyldiphosphonic acid","['manual_inconsistent']",1,"HEDPA; Hexamethylene diphosphonic acid","serjeant",,"A","25 (assumed)", +"serjeant3251","O=P(O)(O)CCCCCCP(=O)(O)O","InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)","pKa1",1.8,,"Average of values at 25C, 37C, and 50C. Extrapolated from values at I=0.1-1.0[(CH3)4NBr]","E3bg","Uncertain","I6",,,"1,6-Hexanediyldiphosphonic acid","['manual_inconsistent']",1,"HEDPA; Hexamethylene diphosphonic acid","serjeant",,"A",, +"serjeant3251","O=P(O)(O)CCCCCCP(=O)(O)O","InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)","pKa2",3.12,,"Average of values at 25C, 37C, and 50C. Extrapolated from values at I=0.1-1.0[(CH3)4NBr]","E3bg","Uncertain","I6",,,"1,6-Hexanediyldiphosphonic acid","['manual_inconsistent']",1,"HEDPA; Hexamethylene diphosphonic acid","serjeant",,"A",, +"serjeant3251","O=P(O)(O)CCCCCCP(=O)(O)O","InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)","pKa3",7.73,,"Average of values at 25C, 37C, and 50C. Extrapolated from values at I=0.1-1.0[(CH3)4NBr]","E3bg","Uncertain","I6",,,"1,6-Hexanediyldiphosphonic acid","['manual_inconsistent']",1,"HEDPA; Hexamethylene diphosphonic acid","serjeant",,"A",, +"serjeant3251","O=P(O)(O)CCCCCCP(=O)(O)O","InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)","pKa4",8.56,,"Average of values at 25C, 37C, and 50C. Extrapolated from values at I=0.1-1.0[(CH3)4NBr]","E3bg","Uncertain","I6",,,"1,6-Hexanediyldiphosphonic acid","['manual_inconsistent']",1,"HEDPA; Hexamethylene diphosphonic acid","serjeant",,"A",, +"serjeant3252","Nc1ncc(Sc2ccccc2N)c(O)n1","InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)","pKa1",2.56,25,"Mixed constant","E3bg","Uncertain","Z3",,,"1,2-Dicarbadodecaborane(12)-1-carboxylic acid, 2-isopropyl-","['manual_no_smiles']",1,"Barenecarboxylic acid, isopropyl","serjeant",,"A",, +"serjeant3253","O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl","InChI=1S/C6HCl2N3O7/c7-1-3(9(13)14)2(8)5(11(17)18)6(12)4(1)10(15)16/h12H","pKa1",-0.7,"not_stated","In aq.HClO4 solutions, Ho scale","O6","Uncertain","P16",,,"phenol, 3,5-dichloro-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"aq.HClO4" +"serjeant3254","O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O","InChI=1S/C6H2ClN3O7/c7-4-2(8(12)13)1-3(9(14)15)6(11)5(4)10(16)17/h1,11H","pKa1",-0.2,"not_stated","In aq.HClO4 solutions, Ho scale","O6","Uncertain","P16",,,"phenol, 3-chloro-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"aq.HClO4" +"serjeant3255","O=[N+]([O-])c1cc([N+](=O)[O-])c(Br)c([N+](=O)[O-])c1O","InChI=1S/C6H2BrN3O7/c7-4-2(8(12)13)1-3(9(14)15)6(11)5(4)10(16)17/h1,11H","pKa1",-0.05,"not_stated","In aq.HClO4 solutions, Ho scale","O6","Uncertain","P16",,,"phenol, 3-bromo-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"aq.HClO4" +"serjeant3256","O=[N+]([O-])c1cc([N+](=O)[O-])c(I)c([N+](=O)[O-])c1O","InChI=1S/C6H2IN3O7/c7-4-2(8(12)13)1-3(9(14)15)6(11)5(4)10(16)17/h1,11H","pKa1",0.15,"not_stated","I=0.5(NaClO4), C=0.003","O6","Uncertain","P16",,,"phenol, 3-iodo-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3257","O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O","InChI=1S/C6H2ClN3O8/c7-1-2(8(13)14)5(11)4(10(17)18)6(12)3(1)9(15)16/h11-12H","pKa1",1.13,"not stated","C=0.003, I=0.5(NaClO4)","O5","Uncertain","P16",,,"1,3-Benzenediol, 5-chloro-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3258","O=c1nc2nc(C(F)(F)F)[nH]c2c[nH]1","InChI=1S/C6H3F3N4O/c7-6(8,9)4-11-2-1-10-5(14)13-3(2)12-4/h1H,(H2,10,11,12,13,14)","pKa1",5.35,20,"C=0.0001, I=0.01","O5","Approximate","A19",,,"purin-2(1H)-one, 8-trifluoromethyl-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3258","O=c1nc2nc(C(F)(F)F)[nH]c2c[nH]1","InChI=1S/C6H3F3N4O/c7-6(8,9)4-11-2-1-10-5(14)13-3(2)12-4/h1H,(H2,10,11,12,13,14)","pKa2",10.92,20,"C=0.0001, I=0.01","O5","Approximate","A19",,,"purin-2(1H)-one, 8-trifluoromethyl-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3259","O=c1[nH]cnc2nc(C(F)(F)F)[nH]c12","InChI=1S/C6H3F3N4O/c7-6(8,9)5-12-2-3(13-5)10-1-11-4(2)14/h1H,(H2,10,11,12,13,14)","pKa1","~5",,,"O5","Uncertain","G20",,,"purin-6(1H)-one, 8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3259","O=c1[nH]cnc2nc(C(F)(F)F)[nH]c12","InChI=1S/C6H3F3N4O/c7-6(8,9)5-12-2-3(13-5)10-1-11-4(2)14/h1H,(H2,10,11,12,13,14)","pKa2",10.9,,,"O5","Uncertain","G20",,,"purin-6(1H)-one, 8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3260","Oc1c(Cl)cc(Br)cc1Cl","InChI=1S/C6H3BrCl2O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H","pKa1",6.21,25,"C=0.001","E3bg","Approximate","F17",,,"phenol, 4-bromo-2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3261","O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1","InChI=1S/C6H3Cl2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H","pKa1",3.549,25,"C=0.00002","O5a","Approximate","R31",,,"phenol, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3261","O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1","InChI=1S/C6H3Cl2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H","pKa1",3.56,25,"C=0.0032","E3bg","Approximate","F17",,,"phenol, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3262","O=[N+]([O-])c1cc(Br)cc(Br)c1O","InChI=1S/C6H3Br2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H","pKa1",4.708,25,"C=0.00005","O5a","Reliable","R30",,,"phenol, 2,4-dibromo-6-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3263","O=[N+]([O-])c1cc(Br)c(O)c(Br)c1","InChI=1S/C6H3Br2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H","pKa1",3.392,25,"C=0.00002","O5a","Approximate","R30",,,"phenol, 2,6-dibromo-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3264","O=[N+]([O-])c1cc(I)c(O)c(I)c1","InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H","pKa1",3.324,25,"C=0.000025","O5a","Approximate","R30",,,"phenol, 2,6-diiodo-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3265","O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1","InChI=1S/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H","pKa1",2.1,25,"C=0.00001","O5a","Approximate","R30",,,"phenol, 2-chloro-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3265","O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1","InChI=1S/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H","pKa1",2.01,"not_stated","C=0.003, I=0.5(NaClO4)","O5","Uncertain","P16",,,"phenol, 2-chloro-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3266","O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O","InChI=1S/C6H3ClN2O5/c7-3-1-4(8(11)12)6(10)5(2-3)9(13)14/h1-2,10H","pKa1",2.96,25,"I<0.07","O3","Approximate","B51",,,"phenol, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3266","O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O","InChI=1S/C6H3ClN2O5/c7-3-1-4(8(11)12)6(10)5(2-3)9(13)14/h1-2,10H","pKa1",3.45,25,"I<0.07","O3","Approximate","B51",,,"phenol, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant3266","O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O","InChI=1S/C6H3ClN2O5/c7-3-1-4(8(11)12)6(10)5(2-3)9(13)14/h1-2,10H","pKa1",3.482,25,"C=0.00008 in D2O","O5","Approximate","R36",,,"phenol, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"D2O" +"serjeant3267","O=[N+]([O-])c1cc(Br)c(O)c([N+](=O)[O-])c1","InChI=1S/C6H3BrN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H","pKa1",2.11,25,"C=0.00005, I=0.1","O5","Approximate","D50",,,"phenol, 2-bromo-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3267","O=[N+]([O-])c1cc(Br)c(O)c([N+](=O)[O-])c1","InChI=1S/C6H3BrN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H","pKa1",2.35,"not_stated","C=0.003, I=0.5(NaClO4)","O5","Uncertain","P16",,,"phenol, 2-bromo-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3268","O=c1cccc2[nH]snc1-2","InChI=1S/C6H4N2OS/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3,7H","pKa1",7.86,25,"C=0.0001, mixed constant","O5","Approximate","D5",,,"2,1,3-Benzothiadiazol-4(1H)-one","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3269","O=c1ccc2ns[nH]c-2c1","InChI=1S/C6H4N2OS/c9-4-1-2-5-6(3-4)8-10-7-5/h1-3,8H","pKa1",8.16,25,"C=0.0001, mixed constant","O5","Approximate","D5",,,"2,1,3-Benzothiadiazol-5(3H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3270","O=c1cccc2[nH][se]nc1-2","InChI=1S/C6H4N2OSe/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3,7H","pKa1",8.16,25,"C=0.0001, mixed constant","O5","Approximate","D5",,,"2,1,3-Benzoselenadiazol-4(1H)-one","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3271","O=c1ccc2n[se][nH]c-2c1","InChI=1S/C6H4N2OSe/c9-4-1-2-5-6(3-4)8-10-7-5/h1-3,8H","pKa1",8.06,25,"C=0.0001, mixed constant","O5","Approximate","D5",,,"2,1,3-Benzoselenadiazol-5(3H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3272","Oc1ccc(Br)cc1Cl","InChI=1S/C6H4BrClO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H","pKa1",7.64,25,"C=0.0001-0.0002, I=0.1, mixed constant","O5","Approximate","S76",,,"phenol, 4-bromo-2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3273","O=C1C=CC(=NO)C(Cl)=C1","InChI=1S/C6H4ClNO2/c7-5-3-4(9)1-2-6(5)8-10/h1-3,10H","pKa1",5.7,"not_stated","Mixed constant","O5","Uncertain","D35",,,"1,4-Benzoquinone, 1-oxime, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3274","O=C1C=CC(=NO)C=C1Cl","InChI=1S/C6H4ClNO2/c7-5-3-4(8-10)1-2-6(5)9/h1-3,10H","pKa1",5.6,"not_stated","Mixed constant","O5","Uncertain","D35",,,"1,4-Benzoquinone, 1-oxime, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3275","O=C(O)c1cc(Cl)ccn1","InChI=1S/C6H4ClNO2/c7-4-1-2-8-5(3-4)6(9)10/h1-3H,(H,9,10)","pKa1",4.09,,"C=0.04 or 0.001(?)","E",,"K51",,,"2-Pyridinecarboxylic acid, 4-chloro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3276","O=C(O)c1cccnc1Cl","InChI=1S/C6H4ClNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)","pKa1",2.54,,"C=0.04 or 0.001(?)","E",,"K51",,,"3-Pyridinecarboxylic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3277","O=C(O)c1cnccc1Cl","InChI=1S/C6H4ClNO2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H,9,10)","pKa1",4.4,,"C=0.04 or 0.001(?)","E",,"K51",,,"3-Pyridinecarboxylic acid, 4-chloro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3278","O=C(O)c1ccnc(Cl)c1","InChI=1S/C6H4ClNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)","pKa1",2.7,,"C=0.04 or 0.001(?)","E",,"K51",,,"4-Pyridinecarboxylic acid, 2-chloro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3279","O=C1C=CC(=NO)C(Br)=C1","InChI=1S/C6H4BrNO2/c7-5-3-4(9)1-2-6(5)8-10/h1-3,10H","pKa1",5.7,"not_stated","Mixed constant","O5","Uncertain","D35",,,"1,4-Benzoquinone, 1-oxime, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3280","O=C1C=CC(=NO)C=C1Br","InChI=1S/C6H4BrNO2/c7-5-3-4(8-10)1-2-6(5)9/h1-3,10H","pKa1",5.55,"not_stated","Mixed constant","O5","Uncertain","D35",,,"1,4-Benzoquinone, 1-oxime, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3281","O=[N+]([O-])c1ccc(O)c(Cl)c1","InChI=1S/C6H4ClNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H","pKa1",5.45,25,"C=0.000058, I=0.04-0.2","O5a","Approximate","B115",,,"phenol, 2-chloro-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3281","O=[N+]([O-])c1ccc(O)c(Cl)c1","InChI=1S/C6H4ClNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H","pKa1",5.31,25,"C=0.0001-0.0002, I=0.1, mixed constant","O5","Approximate","S76",,,"phenol, 2-chloro-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3282","O=[N+]([O-])c1cccc(Cl)c1O","InChI=1S/C6H4ClNO3/c7-4-2-1-3-5(6(4)9)8(10)11/h1-3,9H","pKa1",5.483,25,"C=0.00004","O5a","Approximate","R30",,,"phenol, 2-chloro-6-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3283","O=[N+]([O-])c1ccc(Cl)cc1O","InChI=1S/C6H4ClNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H","pKa1",6.05,25,"C=0.0001, I=0.1, mixed constant","O5","Approximate","H11",,,"phenol, 3-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3284","O=[N+]([O-])c1cc(Cl)ccc1O","InChI=1S/C6H4ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H","pKa1",6.458,25,"C=0.00005","O5a","Approximate","P1",,,"phenol, 4-chloro-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3284","O=[N+]([O-])c1cc(Cl)ccc1O","InChI=1S/C6H4ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H","pKa1",6.46,25,"C=0.000233, I=0.002-0.2","O5a","Approximate","B115",,,"phenol, 4-chloro-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3284","O=[N+]([O-])c1cc(Cl)ccc1O","InChI=1S/C6H4ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H","pKa1",6.36,25,"C=0.0002, I=0.5, mixed constant","O5","Approximate","R15",,,"phenol, 4-chloro-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3285","O=C(O)c1c[n+]([O-])ccc1Cl","InChI=1S/C6H4ClNO3/c7-5-1-2-8(11)3-4(5)6(9)10/h1-3H,(H,9,10)","pK(N+-OH)",1.8,,"Conditions not stated","E","Uncertain","D52",,,"3-Pyridinecarboxylic acid, N-oxide, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant3286","O=[N+]([O-])c1ccc(F)cc1O","InChI=1S/C6H4FNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H","pKa1",6.07,25,"C=0.0001, I=0.1, mixed constant","O5","Approximate","H11",,,"phenol, 5-fluoro-2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3287","O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl","InChI=1S/C6H4Cl3O4P/c7-3-1-5(9)6(2-4(3)8)13-14(10,11)12/h1-2H,(H2,10,11,12)","pKa1",0.53,20,"I=0.1-0.2","O5","Approximate","P60",,,"phenyl dihydrogen phosphate, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3287","O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl","InChI=1S/C6H4Cl3O4P/c7-3-1-5(9)6(2-4(3)8)13-14(10,11)12/h1-2H,(H2,10,11,12)","pKa2",5.47,20,"I=0.02","E3bg","Approximate","P60",,,"phenyl dihydrogen phosphate, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3287","O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl","InChI=1S/C6H4Cl3O4P/c7-3-1-5(9)6(2-4(3)8)13-14(10,11)12/h1-2H,(H2,10,11,12)","pKa2",5.48,20,"I=0.1-0.2","O5","Approximate","P60",,,"phenyl dihydrogen phosphate, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3288","O=S(=O)(O)c1c(O)c(O)c(S(=O)(=O)O)c(Br)c1Br","InChI=1S/C6H4Br2O8S2/c7-1-2(8)6(18(14,15)16)4(10)3(9)5(1)17(11,12)13/h9-10H,(H,11,12,13)(H,14,15,16)","pKa3",9.15,25,"I=0.1(KCl), concentration constants","E3bg","Uncertain","A1",,,"1,4-Benzenedisulfonic acid, 2,3-dibromo-5,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3288","O=S(=O)(O)c1c(O)c(O)c(S(=O)(=O)O)c(Br)c1Br","InChI=1S/C6H4Br2O8S2/c7-1-2(8)6(18(14,15)16)4(10)3(9)5(1)17(11,12)13/h9-10H,(H,11,12,13)(H,14,15,16)","pKa4",12.6,25,"I=0.1(KCl), concentration constants","O5","Uncertain","A1",,,"1,4-Benzenedisulfonic acid, 2,3-dibromo-5,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant3289","O=[N+]([O-])c1cccc(S)c1","InChI=1S/C6H5NO2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H","pKa1",5.241,25,"m=0.0001, I<0.15","O5a","Reliable","D28",,,"benzenethiol, 3-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3290","O=[N+]([O-])c1ccc(S)cc1","InChI=1S/C6H5NO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H","pKa1",4.715,25,"m=0.0001, I<0.15","O5a","Reliable","D28",,,"benzenethiol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3290","O=[N+]([O-])c1ccc(S)cc1","InChI=1S/C6H5NO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H","pKa1",4.42,35,"I=1.0","O5","Approximate","M81",,,"benzenethiol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3291","Cn1c(Br)nc2c(=O)[nH]c(=O)[nH]c21","InChI=1S/C6H5BrN4O2/c1-11-3-2(8-5(11)7)4(12)10-6(13)9-3/h1H3,(H2,9,10,12,13)","pKa1",5.45,20,"C=0.001","E3bg","Approximate","P49",,,"purine-2,6(1H,3H)-dione, 8-bromo-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3292","O=C(O)Cc1ccc(Cl)s1","InChI=1S/C6H5ClO2S/c7-5-2-1-4(10-5)3-6(8)9/h1-2H,3H2,(H,8,9)","pKa1",3.89,25,,,"Uncertain","I3",,,"acetic acid, 2-(5-chloro-2-thienyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3293","O=S(O)c1cccc(Cl)c1","InChI=1S/C6H5ClO2S/c7-5-2-1-3-6(4-5)10(8)9/h1-4H,(H,8,9)","pKa1",2.68,25,"I=0.005","E3bg","Uncertain","D23",,,"benzenesulfinic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3294","O=S(O)c1ccc(Cl)cc1","InChI=1S/C6H5ClO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)","pKa1",2.76,25,"I=0.005","E3bg","Uncertain","D23",,,"benzenesulfinic acid, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3294","O=S(O)c1ccc(Cl)cc1","InChI=1S/C6H5ClO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)","pKa1",1.81,25,"I=0.005","E3bg","Uncertain","B180",,,"benzenesulfinic acid, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3295","O=[Se](O)c1ccc(Cl)cc1","InChI=1S/C6H5ClO2Se/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)","pKa1",4.3,25,"I=0.005, in 4% methanolic solution","E3bg","Approximate","D23",,,"benzeneseleninic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"methanolic" +"serjeant3296","O=S(O)c1ccc(Br)cc1","InChI=1S/C6H5BrO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)","pKa1",3.08,25,"I=0.005","E3bg","Uncertain","D23",,,"benzenesulfinic acid, 4-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3296","O=S(O)c1ccc(Br)cc1","InChI=1S/C6H5BrO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)","pKa1",1.89,25,"I=0.005","E3bg","Uncertain","B180",,,"benzenesulfinic acid, 4-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3297","O=[Se](O)c1ccc(Br)cc1","InChI=1S/C6H5BrO2Se/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)","pKa1",4.28,25,"I=0.005, in 4% methanolic solution","E3bg","Approximate","D23",,,"benzeneseleninic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"methanolic" +"serjeant3298","O=[N+]([O-])c1cccc(S(=O)O)c1","InChI=1S/C6H5NO4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,10,11)","pKa1",2.81,25,"I=0.005","E3bg","Uncertain","D23",,,"benzenesulfinic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3298","O=[N+]([O-])c1cccc(S(=O)O)c1","InChI=1S/C6H5NO4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,10,11)","pKa1",1.88,25,"I=0.005","E3bg","Uncertain","B180",,,"benzenesulfinic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3299","O=[N+]([O-])c1ccc(S(=O)O)cc1","InChI=1S/C6H5NO4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,10,11)","pKa1",1.86,25,"I=0.005","E3bg","Uncertain","B180",,,"benzenesulfinic acid, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3299","O=[N+]([O-])c1ccc(S(=O)O)cc1","InChI=1S/C6H5NO4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,10,11)","pKa1",2.77,25,"I=0.005","E3bg","Uncertain","D23",,,"benzenesulfinic acid, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3300","O=P(O)(O)Oc1ccc(Cl)cc1Cl","InChI=1S/C6H5Cl2O4P/c7-4-1-2-6(5(8)3-4)12-13(9,10)11/h1-3H,(H2,9,10,11)","pKa1",0.65,20,"I=0.1-0.2","O5","Approximate","P60",,,"phenyl dihydrogen phosphate, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3300","O=P(O)(O)Oc1ccc(Cl)cc1Cl","InChI=1S/C6H5Cl2O4P/c7-4-1-2-6(5(8)3-4)12-13(9,10)11/h1-3H,(H2,9,10,11)","pKa2",5.76,20,"I=0.02","E3bg","Approximate","P60",,,"phenyl dihydrogen phosphate, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3300","O=P(O)(O)Oc1ccc(Cl)cc1Cl","InChI=1S/C6H5Cl2O4P/c7-4-1-2-6(5(8)3-4)12-13(9,10)11/h1-3H,(H2,9,10,11)","pKa2",5.68,20,"I=0.1-0.2","O5","Approximate","P60",,,"phenyl dihydrogen phosphate, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3301","O=[N+]([O-])c1ccc(OP(=O)(O)O)c([N+](=O)[O-])c1","InChI=1S/C6H5N2O8P/c9-7(10)4-1-2-6(16-17(13,14)15)5(3-4)8(11)12/h1-3H,(H2,13,14,15)","pKa2",4.5,1,"Very unstable","E3bg","Uncertain","B172",,,"phenyl dihydrogen phosphate, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3302","O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(O)c1O","InChI=1S/C6H5NO9S2/c8-5-3(18(14,15)16)1-2(17(11,12)13)4(7-10)6(5)9/h1,8-9H,(H,11,12,13)(H,14,15,16)","pKa3",4.45,"not stated","C=0.0001, I=0.1(NaCl)","O5","Uncertain","B63",,,"1,3-Benzenedisulfonic acid, 4,5-dihydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3302","O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(O)c1O","InChI=1S/C6H5NO9S2/c8-5-3(18(14,15)16)1-2(17(11,12)13)4(7-10)6(5)9/h1,8-9H,(H,11,12,13)(H,14,15,16)","pKa3",4.41,"not","C=0.001, I=0.1(NaCl)","E3bg","Approximate","B63",,,"1,3-Benzenedisulfonic acid, 4,5-dihydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3302","O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(O)c1O","InChI=1S/C6H5NO9S2/c8-5-3(18(14,15)16)1-2(17(11,12)13)4(7-10)6(5)9/h1,8-9H,(H,11,12,13)(H,14,15,16)","pKa4",10.6,"not","C=0.0001, I=0.1(NaCl) Concentration constants","O5","Very uncertain","B63",,,"1,3-Benzenedisulfonic acid, 4,5-dihydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3303","Nc1ccc(O)c(Cl)c1","InChI=1S/C6H6ClNO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2","pKa2",9.16,25,"C=0.0001-0.0002, I, 0.1, mixed constant","O5","Approximate","S76",,,"phenol, 4-amino-2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3304","Cc1cc(Cl)[nH]c(=O)c1","InChI=1S/C6H6ClNO/c1-4-2-5(7)8-6(9)3-4/h2-3H,1H3,(H,8,9)","pKaH1",0.2,20,"C=0.00005","O5","Approximate","S74",,,"pyridin-2(1H)-one, 6-chloro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3304","Cc1cc(Cl)[nH]c(=O)c1","InChI=1S/C6H6ClNO/c1-4-2-5(7)8-6(9)3-4/h2-3H,1H3,(H,8,9)","pKa1",8.06,20,"C=0.00005","O5","Approximate","S74",,,"pyridin-2(1H)-one, 6-chloro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3305","OC1NC(=S)Nc2nccnc21","InChI=1S/C6H6N4OS/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2,5,11H,(H2,8,9,10,12)","pKa1",9.72,20,"C=0.0001","O5","Approximate","A30",,,"pteridine-2(1H)-thione, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3306","Cn1c(=O)[nH]c2nc[nH]c2c1=S","InChI=1S/C6H6N4OS/c1-10-5(12)3-4(8-2-7-3)9-6(10)11/h2H,1H3,(H,7,8)(H,9,11)","pKa1",6.7,,"Conditions not stated","O5","Uncertain","L40",,,"purin-2(1H)-one, 3,6-dihydro-1-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3306","Cn1c(=O)[nH]c2nc[nH]c2c1=S","InChI=1S/C6H6N4OS/c1-10-5(12)3-4(8-2-7-3)9-6(10)11/h2H,1H3,(H,7,8)(H,9,11)","pKa2",11,,"Conditions not stated","O5","Uncertain","L40",,,"purin-2(1H)-one, 3,6-dihydro-1-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3307","Cn1c(=O)[nH]c(=S)c2[nH]cnc21","InChI=1S/C6H6N4OS/c1-10-4-3(7-2-8-4)5(12)9-6(10)11/h2H,1H3,(H,7,8)(H,9,11,12)","pKa1",7.9,,"Conditions not stated","O5","Uncertain","L40",,,"purin-2(1H)-one, 3,6-dihydro-3-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3307","Cn1c(=O)[nH]c(=S)c2[nH]cnc21","InChI=1S/C6H6N4OS/c1-10-4-3(7-2-8-4)5(12)9-6(10)11/h2H,1H3,(H,7,8)(H,9,11,12)","pKa2",11.2,,"Conditions not stated","O5","Uncertain","L40",,,"purin-2(1H)-one, 3,6-dihydro-3-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3308","Cn1cnc2[nH]c(=O)[nH]c(=S)c21","InChI=1S/C6H6N4OS/c1-10-2-7-4-3(10)5(12)9-6(11)8-4/h2H,1H3,(H2,8,9,11,12)","pKa1",6.8,,"Conditions not stated","O5","Uncertain","L40",,,"purin-2(1H)-one, 3,6-dihydro-7-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3308","Cn1cnc2[nH]c(=O)[nH]c(=S)c21","InChI=1S/C6H6N4OS/c1-10-2-7-4-3(10)5(12)9-6(11)8-4/h2H,1H3,(H2,8,9,11,12)","pKa2",12.1,,"Conditions not stated","O5","Uncertain","L40",,,"purin-2(1H)-one, 3,6-dihydro-7-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3309","Cn1cnc2c(=S)[nH]c(=O)[nH]c21","InChI=1S/C6H6N4OS/c1-10-2-7-3-4(10)8-6(11)9-5(3)12/h2H,1H3,(H2,8,9,11,12)","pKa1",4.9,,"Conditions not stated","O5","Uncertain","L40",,,"purin-2(1H)-one, 3,6-dihydro-9-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3309","Cn1cnc2c(=S)[nH]c(=O)[nH]c21","InChI=1S/C6H6N4OS/c1-10-2-7-3-4(10)8-6(11)9-5(3)12/h2H,1H3,(H2,8,9,11,12)","pKa2",12.6,,"Conditions not stated","O5","Uncertain","L40",,,"purin-2(1H)-one, 3,6-dihydro-9-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3310","Cn1cc2[nH]c(S)nc2nc1=O","InChI=1S/C6H6N4OS/c1-10-2-3-4(9-6(10)11)8-5(12)7-3/h2H,1H3,(H2,7,8,9,11,12)","pKa1",6.61,20,"C=0.001","E3bg","Approximate","B128",,,"purin-2(1H)-one, 8-mercapto-1-methyl-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3311","Cn1c(S)nc2c[nH]c(=O)nc21","InChI=1S/C6H6N4OS/c1-10-4-3(8-6(10)12)2-7-5(11)9-4/h2H,1H3,(H,8,12)(H,7,9,11)","pKa1",7,20,"C=0.000025","O5","Uncertain","B128",,,"purin-2(1H)-one, 8-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3311","Cn1c(S)nc2c[nH]c(=O)nc21","InChI=1S/C6H6N4OS/c1-10-4-3(8-6(10)12)2-7-5(11)9-4/h2H,1H3,(H,8,12)(H,7,9,11)","pKa2",11.21,20,"C=0.000025","O5","Uncertain","B128",,,"purin-2(1H)-one, 8-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3312","CSc1[nH]c(=O)nc2nc[nH]c12","InChI=1S/C6H6N4OS/c1-12-5-3-4(8-2-7-3)9-6(11)10-5/h2H,1H3,(H2,7,8,9,10,11)","pKaH1",1.4,,"Conditions not stated","O5","Uncertain","L41",,,"purin-2(1H)-one, 6-methylthio-","['manual_inconsistent']",1,,"serjeant",,"AH",, +"serjeant3312","CSc1[nH]c(=O)nc2nc[nH]c12","InChI=1S/C6H6N4OS/c1-12-5-3-4(8-2-7-3)9-6(11)10-5/h2H,1H3,(H2,7,8,9,10,11)","pKa1",7.7,,"Conditions not stated","O5","Uncertain","L41",,,"purin-2(1H)-one, 6-methylthio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3312","CSc1[nH]c(=O)nc2nc[nH]c12","InChI=1S/C6H6N4OS/c1-12-5-3-4(8-2-7-3)9-6(11)10-5/h2H,1H3,(H2,7,8,9,10,11)","pKa2",11.7,,"Conditions not stated","O5","Uncertain","L41",,,"purin-2(1H)-one, 6-methylthio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3314","OP(O)c1cccc(Cl)c1","InChI=1S/C6H6ClO2P/c7-5-2-1-3-6(4-5)10(8)9/h1-4,8-9H","pKa1",1.35,25,"C=0.05, mixed constant","E3bg","Uncertain","Q1",,,"phenylphosphonous acid, 3-chloro-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3315","OP(O)c1ccc(Cl)cc1","InChI=1S/C6H6ClO2P/c7-5-1-3-6(4-2-5)10(8)9/h1-4,8-9H","pKa1",1.57,25,"C=0.05, mixed constant","E3bg","Uncertain","Q1",,,"phenylphosphonous acid, 4-chloro-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3316","OP(O)c1cccc(Br)c1","InChI=1S/C6H6BrO2P/c7-5-2-1-3-6(4-5)10(8)9/h1-4,8-9H","pKa1",1.39,25,"C=0.05, mixed constant","E3bg","Uncertain","Q1",,,"phenylphosphonous acid, 3-bromo-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3317","O=C(O)Cc1c[nH]c(=S)[nH]c1=O","InChI=1S/C6H6N2O3S/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)","pKa1",4.15,"not_stated",,"O5","Uncertain","F22",,,"2-(1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinyl)- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,"Pyrimidine-5-carboxymethyl-4-hydroxy-2-mercapto","serjeant",,"A",, +"serjeant3317","O=C(O)Cc1c[nH]c(=S)[nH]c1=O","InChI=1S/C6H6N2O3S/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)","pKa2",8.44,"not_stated",,"O5","Uncertain","F22",,,"2-(1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinyl)- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,"Pyrimidine-5-carboxymethyl-4-hydroxy-2-mercapto","serjeant",,"A",, +"serjeant3317","O=C(O)Cc1c[nH]c(=S)[nH]c1=O","InChI=1S/C6H6N2O3S/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)","pKa3",13.5,"not_stated",,"O5","Uncertain","F22",,,"2-(1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinyl)- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,"Pyrimidine-5-carboxymethyl-4-hydroxy-2-mercapto","serjeant",,"A",, +"serjeant3318","NS(=O)(=O)c1cccc([N+](=O)[O-])c1","InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H,(H2,7,11,12)","pKa1",9.2,20,"C=0.0025, I=0.1 (KCl), mixed constant","E3bg","Approximate","W33",,,"benzenesulfonamide, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3319","NS(=O)(=O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H,(H2,7,11,12)","pKa1",9.14,20,"C=0.0025, I=0.1(KCl), mixed constant","E3bg","Approximate","W33",,,"benzenesulfonamide, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3320","O=P(O)(O)Oc1ccc(Cl)cc1","InChI=1S/C6H6ClO4P/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,(H2,8,9,10)","pKa1",0.7,20,"I=0.1-0.2","O5","Approximate","P60",,,"phenyl dihydrogen phosphate, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3320","O=P(O)(O)Oc1ccc(Cl)cc1","InChI=1S/C6H6ClO4P/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,(H2,8,9,10)","pKa2",5.89,20,"I=0.02","E3bg","Approximate","P60",,,"phenyl dihydrogen phosphate, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3320","O=P(O)(O)Oc1ccc(Cl)cc1","InChI=1S/C6H6ClO4P/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,(H2,8,9,10)","pKa2",5.83,20,"I=0.1-0.2","O5","Approximate","P60",,,"phenyl dihydrogen phosphate, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3321","Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)O","InChI=1S/C6H6N2O5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,7H2,(H,11,12,13)","pKa3",17.47,20,"C=0.001, in aq.NaOH, H_ scale","O7","Uncertain","H6",,,"benzenesulfonic acid, 2-amino-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3322","Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-]","InChI=1S/C6H6N2O5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,7H2,(H,11,12,13)","pKa3",17.65,20,"C=0.001, in aq.NaOH, H_ scale","O7","Uncertain","H6",,,"benzenesulfonic acid, 4-amino-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3322a","O=[N+]([O-])c1ccccc1OP(=O)(O)O","InChI=1S/C6H6NO6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H2,10,11,12)","pKa2",5.6,32,"C=0.01","E3bg","Uncertain","B173",,,"phenyl dihydrogen phosphate, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3323","CSc1nc2nn(C)nc2c(=O)[nH]1","InChI=1S/C6H7N5OS/c1-11-9-3-4(10-11)7-6(13-2)8-5(3)12/h1-2H3,(H,7,8,10,12)","pKa1",7.28,20,"C=0.00004","O5","Approximate","A40",,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-one, 2-methyl-5-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3324","NS(=O)(=O)c1ccccc1","InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)","pKa1",10,20,"C=0.0025, I=0.1 (KCl), mixed constant","E3bg","Approximate","W33",,,"Benzenesulfonamide","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3325","Nc1ccccc1S(=O)(=O)O","InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",2.49,25,,"O5","Approximate","S21",,,"benzenesulfonic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Orthanilic acid","serjeant",,"A",, +"serjeant3326","Nc1cccc(S(=O)(=O)O)c1","InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.75,25,,"O5","Approximate","S21",,,"benzenesulfonic acid, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Metanilic acid","serjeant",,"A",, +"serjeant3326","Nc1cccc(S(=O)(=O)O)c1","InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.738,25,,,,"S88",,,"benzenesulfonic acid, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Metanilic acid","serjeant",,"A",, +"serjeant3327","Nc1ccc(S(=O)(=O)O)cc1","InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.34,15,,"O5","Approximate","S23",,,"benzenesulfonic acid, 4-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Sulfanilic acid","serjeant",,"A",, +"serjeant3327","Nc1ccc(S(=O)(=O)O)cc1","InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.25,25,,"O5","Approximate","S23",,,"benzenesulfonic acid, 4-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Sulfanilic acid","serjeant",,"A",, +"serjeant3327","Nc1ccc(S(=O)(=O)O)cc1","InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",2.93,20,"C=0.025, mixed constant","E3d","Uncertain","H17",,,"benzenesulfonic acid, 4-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Sulfanilic acid","serjeant",,"A",, +"serjeant3327","Nc1ccc(S(=O)(=O)O)cc1","InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)","pKa1",3.228,25,"C=0.025, mixed constant",,,"S88",,,"benzenesulfonic acid, 4-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Sulfanilic acid","serjeant",,"A",, +"serjeant3328","Cn1nnc2[nH]c(S(C)(=O)=O)nc(=O)c21","InChI=1S/C6H7N5O3S/c1-11-3-4(9-10-11)7-6(8-5(3)12)15(2,13)14/h1-2H3,(H,7,8,12)","pKa1",2.96,20,"C=0.00004","O5","Approximate","A40",,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(4H)-one, 1-methyl-5-methylsulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3329","Cn1nc2nc(S(C)(=O)=O)[nH]c(=O)c2n1","InChI=1S/C6H7N5O3S/c1-11-9-3-4(10-11)7-6(8-5(3)12)15(2,13)14/h1-2H3,(H,7,8,10,12)","pKa1",3.54,20,"C=0.000019","O5","Approximate","A40",,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-one, 2-methyl-5-methylsulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3331","O=S(=O)(O)C(O)c1ccccn1","InChI=1S/C6H7NO4S/c8-6(12(9,10)11)5-3-1-2-4-7-5/h1-4,6,8H,(H,9,10,11)","pKa1",4.05,25,"I=0.1(NaClO4), mixed constants","E3bg","Approximate","B15",,,"methanesulfonic acid, 1-hydroxy-1-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3331","O=S(=O)(O)C(O)c1ccccn1","InChI=1S/C6H7NO4S/c8-6(12(9,10)11)5-3-1-2-4-7-5/h1-4,6,8H,(H,9,10,11)","pKa2",9.7,25,"I=0.1(NaClO4), mixed constants","E3bg","Approximate","B15",,,"methanesulfonic acid, 1-hydroxy-1-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3332","O=S(=O)(O)C(O)c1cccnc1","InChI=1S/C6H7NO4S/c8-6(12(9,10)11)5-2-1-3-7-4-5/h1-4,6,8H,(H,9,10,11)","pKa1",4.6,25,"I=0.1(NaClO4), mixed constants","E3bg","Approximate","B15",,,"methanesulfonic acid, 1-hydroxy-1-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3332","O=S(=O)(O)C(O)c1cccnc1","InChI=1S/C6H7NO4S/c8-6(12(9,10)11)5-2-1-3-7-4-5/h1-4,6,8H,(H,9,10,11)","pKa2",9.53,25,"I=0.1(NaClO4), mixed constants","E3bg","Approximate","B15",,,"methanesulfonic acid, 1-hydroxy-1-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3333","O=S(=O)(O)C(O)c1ccncc1","InChI=1S/C6H7NO4S/c8-6(12(9,10)11)5-1-3-7-4-2-5/h1-4,6,8H,(H,9,10,11)","pKa1",4.95,25,"I=0.1(NaClO4), mixed constants","E3bg","Approximate","B15",,,"methanesulfonic acid, 1-hydroxy-1-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3333","O=S(=O)(O)C(O)c1ccncc1","InChI=1S/C6H7NO4S/c8-6(12(9,10)11)5-1-3-7-4-2-5/h1-4,6,8H,(H,9,10,11)","pKa2",10.05,25,"I=0.1(NaClO4), mixed constants","E3bg","Approximate","B15",,,"methanesulfonic acid, 1-hydroxy-1-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3334","Cc1[nH]c(=S)[nH]c(=O)c1C","InChI=1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)","pKa1",8.08,25,"Mixed constant","E3d","Uncertain","G2",,,"pyrimidin-4(1H)-one, 2,3-dihydro-5,6-dimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3334","Cc1[nH]c(=S)[nH]c(=O)c1C","InChI=1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)","pKa1",8.06,35,"Mixed constant","E3d","Uncertain","G2",,,"pyrimidin-4(1H)-one, 2,3-dihydro-5,6-dimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3334","Cc1[nH]c(=S)[nH]c(=O)c1C","InChI=1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)","pKa1",7.76,45,"Mixed constant","E3d","Uncertain","G2",,,"pyrimidin-4(1H)-one, 2,3-dihydro-5,6-dimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3335","CCSc1nc(=O)cc[nH]1","InChI=1S/C6H8N2OS/c1-2-10-6-7-4-3-5(9)8-6/h3-4H,2H2,1H3,(H,7,8,9)","pKa1",7.01,25,"Mixed constant","E3d","Uncertain","G2",,,"pyrimidin-4(1H)-one, 2-ethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3336","Nc1ccc(S(N)(=O)=O)cc1","InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)","pKa1",10.58,20,"C=0.0025, I=0.1 (KCl), mixed constant","E3bg","Approximate","W33",,,"benzenesulfonamide, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3337","O=P(O)(O)OCc1ccccn1","InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)","pKa1",4.42,25,"C=0.001-0.002, I=0.1(KNO3)","E3bg","Approximate","M122",,,"2-Pyridylmethyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3337","O=P(O)(O)OCc1ccccn1","InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)","pKa2",6.29,25,"C=0.001-0.002, I=0.1(KNO3)","E3bg","Approximate","M122",,,"2-Pyridylmethyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3337","O=P(O)(O)OCc1ccccn1","InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)","pKa1",4.15,80,"C=0.002, I=0.1(NaClO4)","E3bg","Approximate","M121",,,"2-Pyridylmethyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3337","O=P(O)(O)OCc1ccccn1","InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)","pKa2",6.54,80,"C=0.002, I=0.1(NaClO4)","E3bg","Approximate","M121",,,"2-Pyridylmethyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3337","O=P(O)(O)OCc1ccccn1","InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)","pKaH1",1.8,25,"I=0.1(KNO3)","E3bg","Uncertain","M120",,,"2-Pyridylmethyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant3337","O=P(O)(O)OCc1ccccn1","InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)","pKa1",4.42,25,"I=0.1(KNO3)","E3bg","Approximate","M120",,,"2-Pyridylmethyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant3337","O=P(O)(O)OCc1ccccn1","InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)","pKa2",6.3,25,"I=0.1(KNO3)","E3bg","Approximate","M120",,,"2-Pyridylmethyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant3339","O=P(O)(O)OCc1ccncc1","InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-1-3-7-4-2-6/h1-4H,5H2,(H2,8,9,10)","pKa1",5.14,25,"C=0.001-0.002, I=0.1(KNO3)","E3bg","Approximate","M122",,,"4-Pyridylmethyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3339","O=P(O)(O)OCc1ccncc1","InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-1-3-7-4-2-6/h1-4H,5H2,(H2,8,9,10)","pKa2",6.25,25,"C=0.001-0.002, I=0.1(KNO3)","E3bg","Approximate","M122",,,"4-Pyridylmethyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3339","O=P(O)(O)OCc1ccncc1","InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-1-3-7-4-2-6/h1-4H,5H2,(H2,8,9,10)","pKa1",4.73,80,"C=0.002, I=0.1(NaClO4)","E3bg","Approximate","M121",,,"4-Pyridylmethyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3339","O=P(O)(O)OCc1ccncc1","InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-1-3-7-4-2-6/h1-4H,5H2,(H2,8,9,10)","pKa2",6.42,80,"C=0.002, I=0.1(NaClO4)","E3bg","Approximate","M121",,,"4-Pyridylmethyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3342","CC(C)C1NC(=S)NC1=O","InChI=1S/C6H10N2OS/c1-3(2)4-5(9)8-6(10)7-4/h3-4H,1-2H3,(H2,7,8,9,10)","pKa1",8.7,18,"I=0.01","O5","Uncertain","E4",,,"imidazolidin-4-one, 5-isopropyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","18+-3", +"serjeant3343","CN1C(=O)C(C)(C)NC1=S","InChI=1S/C6H10N2OS/c1-6(2)4(9)8(3)5(10)7-6/h1-3H3,(H,7,10)","pKa1",10.8,18,"I=0.01","O5","Uncertain","E4",,,"imidazolidin-4-one, 3,5,5-trimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","18+-3", +"serjeant3344","CC(CCCC(=O)O)(N(F)F)N(F)F","InChI=1S/C6H10F4N2O2/c1-6(11(7)8,12(9)10)4-2-3-5(13)14/h2-4H2,1H3,(H,13,14)","pKa1",4.62,25,"Mixed constant","E3bg","Approximate","B37",,,"hexanoic acid, 5,5-bis(difluoramino)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3345","CC(C)(CCC(=O)O)N(F)F","InChI=1S/C6H11F2NO2/c1-6(2,9(7)8)4-3-5(10)11/h3-4H2,1-2H3,(H,10,11)","pKa1",4.35,25,"Mixed constant","E3bg","Approximate","B37",,,"pentanoic acid, 4-difluoramino-4-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3346","CC1(C)SCNC1C(=O)O","InChI=1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)","pKa1",1.6,,"I=0.1(KCl)","E3bg","Uncertain","W13",,,"thiazolidine-4-carboxylic acid, 5,5-dimethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3347","O=C(O)CN(CCS)CC(=O)O","InChI=1S/C6H11NO4S/c8-5(9)3-7(1-2-12)4-6(10)11/h12H,1-4H2,(H,8,9)(H,10,11)","pKaH1",2.14,20,"I=0.1 (KCl), concentration constants","E3bg","Uncertain","S40",,,"3-Azapentanedioic acid, 3-(2-mercaptoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-mercaptoethyl)","serjeant",,"AH",, +"serjeant3347","O=C(O)CN(CCS)CC(=O)O","InChI=1S/C6H11NO4S/c8-5(9)3-7(1-2-12)4-6(10)11/h12H,1-4H2,(H,8,9)(H,10,11)","pKa1",8.17,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","S40",,,"3-Azapentanedioic acid, 3-(2-mercaptoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-mercaptoethyl)","serjeant",,"A","20 (assumed)", +"serjeant3347","O=C(O)CN(CCS)CC(=O)O","InChI=1S/C6H11NO4S/c8-5(9)3-7(1-2-12)4-6(10)11/h12H,1-4H2,(H,8,9)(H,10,11)","pKa2",10.79,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","S40",,,"3-Azapentanedioic acid, 3-(2-mercaptoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-mercaptoethyl)","serjeant",,"A","20 (assumed)", +"serjeant3349","OCCNC(=S)C(=S)NCCO","InChI=1S/C6H12N2O2S2/c9-3-1-7-5(11)6(12)8-2-4-10/h9-10H,1-4H2,(H,7,11)(H,8,12)","pKa1",10.71,25,"C=0.0001, I=0.5(NaClO4), mixed constant","O5","Approximate","P75",,,"3,6-Diazaoctane-4,5-dithione, 1,8-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Ethanedithioamide, N,N'-bis(2-hydroxyethyl)","serjeant",,"A",, +"serjeant3349","OCCNC(=S)C(=S)NCCO","InChI=1S/C6H12N2O2S2/c9-3-1-7-5(11)6(12)8-2-4-10/h9-10H,1-4H2,(H,7,11)(H,8,12)","pKa1",11.04,25,"I=0.05-0.5","O5, R4","Approximate","P75",,,"3,6-Diazaoctane-4,5-dithione, 1,8-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Ethanedithioamide, N,N'-bis(2-hydroxyethyl)","serjeant",,"A",, +"serjeant3349","OCCNC(=S)C(=S)NCCO","InChI=1S/C6H12N2O2S2/c9-3-1-7-5(11)6(12)8-2-4-10/h9-10H,1-4H2,(H,7,11)(H,8,12)","pKa2",13.92,25,"C=0.0001, I=0.5(NaClO4), mixed constant","O7","Uncertain","P75",,,"3,6-Diazaoctane-4,5-dithione, 1,8-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Ethanedithioamide, N,N'-bis(2-hydroxyethyl)","serjeant",,"A",, +"serjeant3350","N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O","InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1","pKa1",8.03,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d","Uncertain","H23",,,"4,5-Dithiaoctanedioic acid, 2,7-diamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"L-Cystine","serjeant",,"A",, +"serjeant3350","N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O","InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1","pKa2",8.8,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d","Uncertain","H23",,,"4,5-Dithiaoctanedioic acid, 2,7-diamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"L-Cystine","serjeant",,"A",, +"serjeant3352","O=C(O)CCN(CC(=O)O)CP(=O)(O)O","InChI=1S/C6H12NO7P/c8-5(9)1-2-7(3-6(10)11)4-15(12,13)14/h1-4H2,(H,8,9)(H,10,11)(H2,12,13,14)","pKa1",2.72,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","W21",,,"3-Azahexanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"NAPMP","serjeant",,"A",, +"serjeant3352","O=C(O)CCN(CC(=O)O)CP(=O)(O)O","InChI=1S/C6H12NO7P/c8-5(9)1-2-7(3-6(10)11)4-15(12,13)14/h1-4H2,(H,8,9)(H,10,11)(H2,12,13,14)","pKa2",3.48,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","W21",,,"3-Azahexanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"NAPMP","serjeant",,"A",, +"serjeant3352","O=C(O)CCN(CC(=O)O)CP(=O)(O)O","InChI=1S/C6H12NO7P/c8-5(9)1-2-7(3-6(10)11)4-15(12,13)14/h1-4H2,(H,8,9)(H,10,11)(H2,12,13,14)","pKa3",5.59,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","W21",,,"3-Azahexanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"NAPMP","serjeant",,"A",, +"serjeant3352","O=C(O)CCN(CC(=O)O)CP(=O)(O)O","InChI=1S/C6H12NO7P/c8-5(9)1-2-7(3-6(10)11)4-15(12,13)14/h1-4H2,(H,8,9)(H,10,11)(H2,12,13,14)","pKa4",10.41,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","W21",,,"3-Azahexanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"NAPMP","serjeant",,"A",, +"serjeant3354","O=C(NCCS(=O)(=O)O)C(=S)NCCS(=O)(=O)O","InChI=1S/C6H12N2O7S3/c9-5(7-1-3-17(10,11)12)6(16)8-2-4-18(13,14)15/h1-4H2,(H,7,9)(H,8,16)(H,10,11,12)(H,13,14,15)","pKa1",11.97,25,"C=0.0001, I=0.01-0.10(KCl)","O5","Approximate","G29",,,"3,6-Diazaoctane-1,8-disulfonic acid, 4-oxo-5-thioxo-","['manual_inconsistent']",1,"Monothiooxamide, N,N'-bis(2-sulfoethyl)","serjeant",,"A",, +"serjeant3355","CCNC(=S)OC(C)C","InChI=1S/C6H13NOS/c1-4-7-6(9)8-5(2)3/h5H,4H2,1-3H3,(H,7,9)","pK(NH)",11.52,20,"C=0.01","E",,"L61",,,"3-Oxa-5-azaheptane-4-thione, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"O-Isopropyl thiocarbamate, N-ethyl","serjeant",,"other",, +"serjeant3356","C[S+](C)CCC(N)C(=O)O","InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1","pKaH1",1.9,,"Determined from infrared measurements in D2O and corrected to the corresponding value in water by subtracting 0.5 pk unit",,"Uncertain","K34",,,"butanoic acid, 2-amino-4-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2,"L-Methionine S-methyl","serjeant",,"AH",,"D2O" +"serjeant3356","C[S+](C)CCC(N)C(=O)O","InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1","pKa1",7.9,,"Determined from infrared measurements in D2O and corrected to the corresponding value in water by subtracting 0.5 pk unit","E3bg, O5","Uncertain","K34",,,"butanoic acid, 2-amino-4-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2,"L-Methionine S-methyl","serjeant",,"A",,"D2O" +"serjeant3357","CCOP(=O)(NC(C)=O)OCC","InChI=1S/C6H14NO4P/c1-4-10-12(9,11-5-2)7-6(3)8/h4-5H2,1-3H3,(H,7,8,9)","pK(NH)",9.46,,"Conditions not stated","E3bg","Uncertain","K2",,,"N-acetyl- Diethyl phosphoramidate","['manual_no_smiles']",1,,"serjeant",,"other",, +"serjeant3358","CC(C)P(O)(=S)C(C)C","InChI=1S/C6H15OPS/c1-5(2)8(7,9)6(3)4/h5-6H,1-4H3,(H,7,9)","pKa1",3.03,20,"C=0.005 in 7% ethanol, 99.5% thione tautomer","E3bg","Uncertain","K6",,,"Di-isopropylphosphinothioic O-acid","['manual_no_smiles']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant3359","CCCP(O)(=S)CCC","InChI=1S/C6H15OPS/c1-3-5-8(7,9)6-4-2/h3-6H2,1-2H3,(H,7,9)","pKa1",2.58,20,"C=0.0004-0.05, concentration constant","C2","Approximate","K63",,,"Dipropylphosphinothioic O-acid","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3359","CCCP(O)(=S)CCC","InChI=1S/C6H15OPS/c1-3-5-8(7,9)6-4-2/h3-6H2,1-2H3,(H,7,9)","pKa1",2.83,,"C=0.005 in 7% ethanol, 99% thione tautomer","E3bg","Uncertain","K6",,,"Dipropylphosphinothioic O-acid","['manual_no_smiles']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant3360","CC(C(=O)NO)[N+](C)(C)C.[I-]","InChI=1S/C6H14N2O2.HI/c1-5(6(9)7-10)8(2,3)4;/h5H,1-4H3,(H-,7,9,10);1H","pKa1",6.65,25,"C=0.02, I=0.1(KCl), mixed constant","E3bg","Uncertain","M66",,,"Propanohydroxamic acid, 2-trimethylammonio-, iodide","['manual_inconsistent']",1,"((1-Hydroxycarbamoyl)ethyl)trimethylammonium iodide","serjeant",,"A","25(?)", +"serjeant3362","CCCCOP(O)(=S)CC","InChI=1S/C6H15O2PS/c1-3-5-6-8-9(7,10)4-2/h3-6H2,1-2H3,(H,7,10)","pKa1",2.21,20,"C=0.005 in 7% ethanol, 91% thione tautomer","E3bg","Very uncertain","K6",,,"O-Butyl O-hydrogen ethylphosphonothioate","['manual_inconsistent']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant3363","CCCCP(O)(=S)OCC","InChI=1S/C6H15O2PS/c1-3-5-6-9(7,10)8-4-2/h3-6H2,1-2H3,(H,7,10)","pKa1",2.11,20,"C=0.005 in 7% ethanol, 90% thione tautomer","E3bg","Very uncertain","K6",,,"O-Ethyl O-hydrogen butylphosphonothioate","['manual_inconsistent']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant3364","CC(C)OP(=S)(S)OC(C)C","InChI=1S/C6H15O2PS2/c1-5(2)7-9(10,11)8-6(3)4/h5-6H,1-4H3,(H,10,11)","pKa1",1.82,20,"C=0.005 in 7% ethanol","E3bg","Very uncertain","K6, K5",,,"O,O-Di-isopropyl hydrogen phosphorodithioate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant3365","CCCOP(=S)(S)OCCC","InChI=1S/C6H15O2PS2/c1-3-5-7-9(10,11)8-6-4-2/h3-6H2,1-2H3,(H,10,11)","pKa1",1.75,20,"C=0.005, 7% ethanol, mixed constant","E3bg","Very uncertain","K5, K6",,,"O,O-Dipropyl hydrogen phosphorodithioate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant3366","CC(C)OP(O)(=S)OC(C)C","InChI=1S/C6H15O3PS/c1-5(2)8-10(7,11)9-6(3)4/h5-6H,1-4H3,(H,7,11)","pKa1",1.59,20,"C=0.005 in 7% ethanol, 54% thiol tautomer","E3bg","Very uncertain","K6",,,"O,O-Di-isopropyl, O-hydrogen phosphorothioate-","['manual_no_smiles']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant3367","CCCOP(O)(=S)OCCC","InChI=1S/C6H15O3PS/c1-3-5-8-10(7,11)9-6-4-2/h3-6H2,1-2H3,(H,7,11)","pKa1",1.55,20,"C=0.005 in 7% ethanol, 50% thiol tautomer","E3bg","Very uncertain","K6",,,"O,O-Dipropyl, hydrogen phosphorothioate-","['manual_no_smiles']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant3369","F[B-](F)(F)F.N#[N+]c1ccc(O)cc1","InChI=1S/C6H4N2O.BF4/c7-8-5-1-3-6(9)4-2-5;2-1(3,4)5/h1-4H;/q;-1/p+1","pKa1",3.47,0,"Mixed constant","E3bg","Uncertain","L36",,,"benzenediazonium fluoborate, 4-hydroxy-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3369","F[B-](F)(F)F.N#[N+]c1ccc(O)cc1","InChI=1S/C6H4N2O.BF4/c7-8-5-1-3-6(9)4-2-5;2-1(3,4)5/h1-4H;/q;-1/p+1","pKa1",3.4,25,"Mixed constant","O5","Uncertain","L36",,,"benzenediazonium fluoborate, 4-hydroxy-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3370","NS(=O)(=O)c1ccc(Cl)cc1","InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)","pKa1",9.77,20,"C=0.0025 1=0.1(KCl), mixed constant","E3bg","Approximate","W33",,,"benzenesulfonamide, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3371","O=S(=O)(NBr)c1ccccc1","InChI=1S/C6H6BrNO2S/c7-8-11(9,10)6-4-2-1-3-5-6/h1-5,8H","pKa1",4.95,25,"C=0.00125","E3bg","Approximate","H16",,,"benzenesulfonamide, N-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3374","O=C(O)CN(CCF)CCCl","InChI=1S/C6H11ClFNO2/c7-1-3-9(4-2-8)5-6(10)11/h1-5H2,(H,10,11)","pKaH1",2.65,,"Conditions not stated",,"Uncertain","B84",,,"acetic acid, N-(2-chloroethyl)-N-(2-fluoroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3374","O=C(O)CN(CCF)CCCl","InChI=1S/C6H11ClFNO2/c7-1-3-9(4-2-8)5-6(10)11/h1-5H2,(H,10,11)","pKa1",6.2,,"Conditions not stated",,"Uncertain","B84",,,"acetic acid, N-(2-chloroethyl)-N-(2-fluoroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3375","CCOP(=O)(NC(=O)C(Cl)(Cl)Cl)OCC","InChI=1S/C6H11Cl3NO4P/c1-3-13-15(12,14-4-2)10-5(11)6(7,8)9/h3-4H2,1-2H3,(H,10,11,12)","pK(NH)",4.77,,"Conditions not stated","E3bg","Uncertain","K2",,,"diethyl phosphoramidate, N-(trichloroacetyl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"other",, +"serjeant3376","CCOP(=O)(NC(=O)C(F)(F)F)OCC","InChI=1S/C6H11F3NO4P/c1-3-13-15(12,14-4-2)10-5(11)6(7,8)9/h3-4H2,1-2H3,(H,10,11,12)","pK(NH)",4.16,,"Conditions not stated","E3bg","Uncertain","K2",,,"diethyl phosphoramidate, N-(trifluoroacetyl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"other",, +"serjeant3377","CCOP(=O)(NC(=O)C(Cl)Cl)OCC","InChI=1S/C6H12Cl2NO4P/c1-3-12-14(11,13-4-2)9-6(10)5(7)8/h5H,3-4H2,1-2H3,(H,9,10,11)","pK(NH)",6.05,,"Conditions not stated","E3bg","Uncertain","K2",,,"diethyl phosphoramidate, N-(dichloroacetyl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"other",, +"serjeant3378","CCOP(=O)(NC(=O)CCl)OCC","InChI=1S/C6H13ClNO4P/c1-3-11-13(10,12-4-2)8-6(9)5-7/h3-5H2,1-2H3,(H,8,9,10)","pK(NH)",7.66,,"Conditions not stated","E3bg","Uncertain","K2",,,"diethyl phosphoramidate, N-(chloroacetyl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"other",, +"serjeant3379","C#CC#CC#CC(=O)O","InChI=1S/C7H2O2/c1-2-3-4-5-6-7(8)9/h1H,(H,8,9)","pKa1",1.67,25,"C=0.005, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"2,4,6-Heptatriynoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3380","O=C(O)c1cc(=O)cc(C(=O)O)o1","InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)","pKa2",2.36,25,"C=0.001, mixed constant","E3bg","Approximate","M86",,,"4H-Pyran-2,6-dicarboxylic acid, 4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Chelidonic acid","serjeant",,"A",, +"serjeant3381","O=C(O)c1cc(=O)c(O)c(C(=O)O)o1","InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)","pKa1",1.83,20,"I=0.1(KNO3)","E3bg","Uncertain","B29",,,"h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-","['manual_inconsistent']",1,"Meconic acid","serjeant",,"A","20-25", +"serjeant3381","O=C(O)c1cc(=O)c(O)c(C(=O)O)o1","InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)","pKa2",2.11,20,"I=0.1(KNO3)","E3bg","Uncertain","B29",,,"h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-","['manual_inconsistent']",1,"Meconic acid","serjeant",,"A","20-25", +"serjeant3381","O=C(O)c1cc(=O)c(O)c(C(=O)O)o1","InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)","pKa3",11.25,20,"I=0.1(KNO3)","E3bg","Uncertain","B29",,,"h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-","['manual_inconsistent']",1,"Meconic acid","serjeant",,"A","20-25", +"serjeant3381","O=C(O)c1cc(=O)c(O)c(C(=O)O)o1","InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)","pKa3",10.08,25,"C=0.005, mixed constant","O5","Approximate","M86",,,"h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-","['manual_inconsistent']",1,"Meconic acid","serjeant",,"A","25 (assumed)", +"serjeant3381","O=C(O)c1cc(=O)c(O)c(C(=O)O)o1","InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)","pKa3",10.3,25,"I=0.01-0.5(NaCl)","E3bg, R4","Approximate","C47",,,"h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-","['manual_inconsistent']",1,"Meconic acid","serjeant",,"A",, +"serjeant3381","O=C(O)c1cc(=O)c(O)c(C(=O)O)o1","InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)","pKa3",9.35,25,"I=0.5(NaCl)","E3bg,O5","Approximate","C46",,,"h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-","['manual_inconsistent']",1,"Meconic acid","serjeant",,"A",, +"serjeant3381","O=C(O)c1cc(=O)c(O)c(C(=O)O)o1","InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)","pKa3",10.81,24,"I=0.19","E3bg","Approximate","T60",,,"h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-","['manual_inconsistent']",1,"Meconic acid","serjeant",,"A",, +"serjeant3382","N#CC1=C(C#N)CC=C1","InChI=1S/C7H4N2/c8-4-6-2-1-3-7(6)5-9/h1-2H,3H2","pKa1",1.11,,"Conditions not stated","O5","Uncertain","W10a",,,"1,3-Cyclopentadiene-1,2-dicarbonitrile","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3383","N#CC1=CCC(C#N)=C1","InChI=1S/C7H4N2/c8-4-6-1-2-7(3-6)5-9/h1,3H,2H2","pKa1",2.52,,"Conditions not stated","O5","Uncertain","W10a",,,"1,3-Cyclopentadiene-1,3-dicarbonitrile","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3384","O=Cc1ccccc1","InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H","pKa1",14.9,25,"C=0.0001, in 1% ethanol pk of hydrate","O7, R4","Uncertain","B111",,,"Benzaldehyde","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant3385","O=Cc1ccccc1O","InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H","pKa1",8.374,25,"I=0.5(KCl), mixed constant","O5","Approximate","R35",,,"benzaldehyde, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylaldehyde","serjeant",,"A",, +"serjeant3385","O=Cc1ccccc1O","InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H","pKa1",8.37,25,"Variation with I: pK=8.37-0.78 (I^(1/2))","O5","Approximate","G40",,,"benzaldehyde, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylaldehyde","serjeant",,"A",, +"serjeant3385","O=Cc1ccccc1O","InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H","pKa1",8.34,20,"I=0.1-0.15(NaClO4), - mixed constant","E3bg","Approximate","P30",,,"benzaldehyde, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylaldehyde","serjeant",,"A",, +"serjeant3385","O=Cc1ccccc1O","InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H","pKa1",8.22,25,"I=0.5(KCl), mixed constant","E3bg","Approximate","L26",,,"benzaldehyde, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylaldehyde","serjeant",,"A",, +"serjeant3387","O=Cc1ccc(O)cc1","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","pKa1",7.76,10,"I=0.1(NaClO4), concentration constantOther value in V2","O5, R4","Approximate","K17","Thermodynamic quantities are derived from the results"," Other value in V2","benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3387","O=Cc1ccc(O)cc1","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","pKa1",7.61,25,"I=0.1(NaClO4), concentration constantOther value in V2","O5, R4","Approximate","K17","Thermodynamic quantities are derived from the results"," Other value in V2","benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3387","O=Cc1ccc(O)cc1","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","pKa1",7.47,40,"I=0.1(NaClO4), concentration constantOther value in V2","O5, R4","Approximate","K17","Thermodynamic quantities are derived from the results"," Other value in V2","benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3387","O=Cc1ccc(O)cc1","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","pKa1",7.35,55,"I=0.1(NaClO4), concentration constantOther value in V2","O5, R4","Approximate","K17","Thermodynamic quantities are derived from the results"," Other value in V2","benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3387","O=Cc1ccc(O)cc1","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","pKa1",7.61,25,"I=0.0017. Equation for variation of pK with temperature for values in the temperature range 14.9 to 55.96","E3d","Approximate","L52","Thermodynamic quantities are also given"," Other value in V2","benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3387","O=Cc1ccc(O)cc1","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","pKa1",7.615,25,"I=0.0017. Equation for variation of pK with temperature for values in the temperature range 14.9 to 55.96","O5","Approximate","R35",," Other value in V2","benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3387","O=Cc1ccc(O)cc1","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","pKa1",7.6,25,"I=0.0017. Equation for variation of pK with temperature for values in the temperature range 14.9 to 55.96","O5","Approximate","C70",," Other value in V2","benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3387","O=Cc1ccc(O)cc1","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","pKa1",7.62,25,"C=0.0002","O5","Approximate","M19",," Other value in V2","benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3387","O=Cc1ccc(O)cc1","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","pKa1",7.45,25,"I=0.1","O5","Approximate","M19",," Other value in V2","benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3387","O=Cc1ccc(O)cc1","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","pKa1",7.38,25,"I=0.1(NaClO4), concentration constant","O5","Approximate","D34","Thermodynamic quantities are given"," Other value in V2","benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",4.205,25,"C=0.002-0.008, mixed constant","C2, R1b","Reliable","F18",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",4.204,25,"Value calculated from thermodynamic data given in reference C61","O5a","Reliable","B91",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",4.205,25,"m=0.005-0.02","E1cg","Reliable","K30",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",4.21,25,"m=0.01. Equation derived for temperature variation","C2, R1b","Approximate","E13",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",4.202,25,"m=0.01. Equation derived for temperature variation","O5","Approximate","W38","Thermodynamic quantities are derived from the results"," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",4.01,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","Y12",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",4.01,31,"I=0.1(NaClO4), mixed constant","E3bg","Approximate","R11",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",3.99,20,"I=0.1(KCl), mixed constant","E3bg","Approximate","W32",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",4.16,25,"Probably mixed constant","O5","Uncertain","W12",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",4.65,25,"Probably mixed constant","O5","Uncertain","W12",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pK(benzoic acid-2_6-d2)",4.2,25,"C=0.004-0.011, mixed constant","C1","Approximate","S120",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pK(benzoic acid-d5)",4.21,24.6,"C=0.002-0.008, mixed constant","C1","Approximate","S120",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",4.107,25,"C=0.002-0.008, mixed constant +P=500 (bar)","C2, R1b","Reliable","F18",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","500 (bar)","A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",4.021,25,"C=0.002-0.008, mixed constant +P=1000 (bar)","C2, R1b","Reliable","F18",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","1000 (bar)","A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",3.943,25,"C=0.002-0.008, mixed constant +P=1500 (bar)","C2, R1b","Reliable","F18",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","1500 (bar)","A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",3.865,25,"C=0.002-0.008, mixed constant +P=2000 (bar)","C2, R1b","Reliable","F18",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2000 (bar)","A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",3.795,25,"C=0.002-0.008, mixed constant +P=2500 (bar)","C2, R1b","Reliable","F18",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2500 (bar)","A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",3.726,25,"C=0.002-0.008, mixed constant +P=3000 (bar)","C2, R1b","Reliable","F18",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","3000 (bar)","A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",4.24,50,"m=0.01. Equation derived for temperature variation","C2, R1b","Approximate","E13",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",4.35,100,"m=0.01. Equation derived for temperature variation","C2, R1b","Approximate","E13",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",4.55,150,"m=0.01. Equation derived for temperature variation","C2, R1b","Approximate","E13",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",4.85,200,"m=0.01. Equation derived for temperature variation","C2, R1b","Approximate","E13",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",5.05,225,"m=0.01. Equation derived for temperature variation","C2, R1b","Approximate","E13",," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",4.218,15,"m=0.01. Equation derived for temperature variation","O5","Approximate","W38","Thermodynamic quantities are derived from the results"," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",4.208,20,"m=0.01. Equation derived for temperature variation","O5","Approximate","W38","Thermodynamic quantities are derived from the results"," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",4.205,30,"m=0.01. Equation derived for temperature variation","O5","Approximate","W38","Thermodynamic quantities are derived from the results"," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",4.21,35,"m=0.01. Equation derived for temperature variation","O5","Approximate","W38","Thermodynamic quantities are derived from the results"," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3388","O=C(O)c1ccccc1","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","pKa1",4.219,40,"m=0.01. Equation derived for temperature variation","O5","Approximate","W38","Thermodynamic quantities are derived from the results"," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29","Benzoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3389","O=c1cccccc1O","InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)","pKaH1",-0.53,25,"In aq. H2SO4, Ho scale","O6","Uncertain","B41",," Other values in O10 and Y15","1,4,6-Cycloheptatrien-1-one, 2-hydroxy-","['manual_inconsistent']",1,"Tropolone","serjeant",,"AH",,"H2SO4" +"serjeant3389","O=c1cccccc1O","InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)","pKa1",6.67,25,"I=0.5(NaCl), concentration constant. Mean of E3bg and O5 determination","O6","Approximate","B41",," Other values in O10 and Y15","1,4,6-Cycloheptatrien-1-one, 2-hydroxy-","['manual_inconsistent']",1,"Tropolone","serjeant",,"A",, +"serjeant3389","O=c1cccccc1O","InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)","pKa1",7,20,"I=0.5(NaCl), concentration constant. Mean of E3bg and O5 determination","E3bg","Approximate","C75",," Other values in O10 and Y15","1,4,6-Cycloheptatrien-1-one, 2-hydroxy-","['manual_inconsistent']",1,"Tropolone","serjeant",,"A",, +"serjeant3389","O=c1cccccc1O","InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)","pKa1",6.694,25,"C=0.002, I=0.1(KNO3), concentration constant","E3bg","Approximate","C7",," Other values in O10 and Y15","1,4,6-Cycloheptatrien-1-one, 2-hydroxy-","['manual_inconsistent']",1,"Tropolone","serjeant",,"A",, +"serjeant3389","O=c1cccccc1O","InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)","pKa1",6.42,25,"I=2.0","O5","Approximate","O13",," Other values in O10 and Y15","1,4,6-Cycloheptatrien-1-one, 2-hydroxy-","['manual_inconsistent']",1,"Tropolone","serjeant",,"A",, +"serjeant3390","CCC#CC#CC(=O)O","InChI=1S/C7H6O2/c1-2-3-4-5-6-7(8)9/h2H2,1H3,(H,8,9)","pKa1",1.9,25,"C=0.01 I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"2,4-Heptadiynoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3391","CC#CC#CCC(=O)O","InChI=1S/C7H6O2/c1-2-3-4-5-6-7(8)9/h6H2,1H3,(H,8,9)","pKa1",3.23,25,"C=0.01, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"3,5-Heptadiynoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3392","O=Cc1cccc(O)c1O","InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H","pKa1",7.73,20,"I=0.15(NaClO4) 4% ethanol","E3bg","Uncertain","K8",,,"benzaldehyde, 2,3-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"4% ethanol" +"serjeant3392","O=Cc1cccc(O)c1O","InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H","pKa2",10.91,20,"I=0.15(NaClO4) 4% ethanol","E3bg","Uncertain","K8",,,"benzaldehyde, 2,3-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"4% ethanol" +"serjeant3393","O=Cc1ccc(O)cc1O","InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H","pKa1",7.1,20,"I=0.15(NaClO4), 4% ethanol","E3bg","Uncertain","K8",,,"benzaldehyde, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"4% ethanol" +"serjeant3393","O=Cc1ccc(O)cc1O","InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H","pKa2",9.42,20,"I=0.15(NaClO4), 4% ethanol","E3bg","Uncertain","K8",,,"benzaldehyde, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"4% ethanol" +"serjeant3393","O=Cc1ccc(O)cc1O","InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H","pKa1",7,20,"1-4% ethanol, mixed constant","O5","Uncertain","W24",,,"benzaldehyde, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1-4% ethanol" +"serjeant3394","O=Cc1cc(O)ccc1O","InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H","pKa1",8.28,20,"I=0.15(NaClO4) 4% ethanol","E3bg","Uncertain","K8",,,"benzaldehyde, 2,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"4% ethanol" +"serjeant3394","O=Cc1cc(O)ccc1O","InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H","pKa2",10.29,20,"I=0.15(NaClO4) 4% ethanol","E3bg","Uncertain","K8",,,"benzaldehyde, 2,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"4% ethanol" +"serjeant3395","O=Cc1c(O)cccc1O","InChI=1S/C7H6O3/c8-4-5-6(9)2-1-3-7(5)10/h1-4,9-10H","pKa1",7,20,"1-4% ethanol, mixed constant","O5","Uncertain","W24",,,"benzaldehyde, 2,6-dihydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1-4% ethanol" +"serjeant3396","O=Cc1ccc(O)c(O)c1","InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H","pKa1",7.19,25,"C=0.01, I=0.1(KCl), concentration constant","E3bg","Approximate","A69",,,"benzaldehyde, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3396","O=Cc1ccc(O)c(O)c1","InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H","pKa1",7.27,,"C=0.01, I=0.1(KCl), concentration constant","E and O",,"H15",,,"benzaldehyde, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3396","O=Cc1ccc(O)c(O)c1","InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H","pKa2",11.4,,"C=0.01, I=0.1(KCl), concentration constant","E and O",,"H15",,,"benzaldehyde, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",3.08,1,"C=0.002, I=0.1 (KCl), mixed constants","O5","Approximate","H33","Thermodynamic quantities are derived from the results"," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa2",13.55,1,"C=0.002, I=0.1 (KCl), mixed constants","O5","Uncertain","H33","Thermodynamic quantities are derived from the results"," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",2.99,25,"C=0.002, I=0.1 (KCl), mixed constants","O5","Uncertain","H33","Thermodynamic quantities are derived from the results"," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa2",12.95,25,"C=0.002, I=0.1 (KCl), mixed constants","O5","Uncertain","H33","Thermodynamic quantities are derived from the results"," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",2.91,45,"C=0.002, I=0.1 (KCl), mixed constants","O5","Uncertain","H33","Thermodynamic quantities are derived from the results"," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa2",12.48,45,"C=0.002, I=0.1 (KCl), mixed constants","O5","Uncertain","H33","Thermodynamic quantities are derived from the results"," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",3.015,20,"C=0.002, I=0.1 (KCl), mixed constants","O5","Approximate","G11","Thermodynamic quantities are derived from the results"," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",2.991,30,"C=0.002, I=0.1 (KCl), mixed constants","O5","Approximate","G11","Thermodynamic quantities are derived from the results"," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",2.978,40,"C=0.002, I=0.1 (KCl), mixed constants","O5","Approximate","G11","Thermodynamic quantities are derived from the results"," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",2.975,50,"C=0.002, I=0.1 (KCl), mixed constants","O5","Approximate","G11","Thermodynamic quantities are derived from the results"," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",2.93,25,"I=0.6-3.0 (NaCl,KCl,NaNO3,KNO3,NaClO4)","O",,"V5","Thermodynamic quantities are derived from the results"," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa2",13.65,25,"I=0.6-3.0 (NaCl,KCl,NaNO3,KNO3,NaClO4)","O",,"V5","Thermodynamic quantities are derived from the results"," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",3.093,5,"I=0.6-3.0 (NaCl,KCl,NaNO3,KNO3,NaClO4)","C1",,"V5","Thermodynamic quantities are derived from the results"," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",2.959,40,"I=0.6-3.0 (NaCl,KCl,NaNO3,KNO3,NaClO4)","C1",,"V5","Thermodynamic quantities are derived from the results"," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",3.047,70,"I=0.6-3.0 (NaCl,KCl,NaNO3,KNO3,NaClO4)","C1",,"V5","Thermodynamic quantities are derived from the results"," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",3,25,"C=0.0005-0.011","C2, R1b","Approximate","C61",," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",2.7,25,"C=0 by extrapolation, I=0.1(KNO3), concentration constants","E3bg","Approximate","M99",," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa2",13.9,25,"C=0 by extrapolation, I=0.1(KNO3), concentration constants","E3bg","Uncertain","M99",," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",2.45,34.9,"C=0 by extrapolation, I=0.1(KNO3), concentration constants","E3bg","Approximate","M99",," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa2",13.4,34.9,"C=0 by extrapolation, I=0.1(KNO3), concentration constants","E3bg","Uncertain","M99",," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",2.97,25,"C=0.001","O5","Reliable","E24",," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa2",13.6,25,"C=0.001","O7","Uncertain","E24",," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A","25 (assumed)", +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",2.98,20,"I=0.1-0.15(NaClO4), mixed constants","E3bg","Approximate","P30",," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa2",13.61,20,"I=0.1-0.15(NaClO4), mixed constants","O7","Uncertain","P30",," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A","20 (assumed)", +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",3.15,25,"I=0.1(KCl), concentration constants","E3bg","Uncertain","A1",," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa2",13.2,25,"I=0.1(KCl), concentration constants","O5","Uncertain","A1",," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A","25 (assumed)", +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",2.81,37,"I=0.15(KNO3), mixed constant","E3bg","Approximate","P34",," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",2.82,25,"I=0.1(NaClO4)","E3bg","Approximate","P7",," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",2.82,25,"I=0.5(NaClO4), concentration constant","E3bg","Approximate","A18",," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",3.01,25,"I=0.5(NaClO4), concentration constant","E3bg","Approximate","G21",," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A",,"D2O" +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",3.57,25,"I=0.5(NaClO4), concentration constant","E3bg","Approximate","G21",," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant",,"A","25 (assumed)","D2O" +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",2.87,25,"C=0.0005-0.011 +P=1010 (atm)","C2, R1b","Approximate","C61",," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant","1010 (atm)","A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",2.76,25,"C=0.0005-0.011 +P=2010 (atm)","C2, R1b","Approximate","C61",," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant","2010 (atm)","A",, +"serjeant3397","O=C(O)c1ccccc1O","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","pKa1",2.66,25,"C=0.0005-0.011 +P=2780 (atm)","C2, R1b","Approximate","C61",," Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3","benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Salicylic acid","serjeant","2780 (atm)","A",, +"serjeant3398","O=C(O)c1cccc(O)c1","InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)","pKa1",3.96,20,"I=0.1 (KCl), mixed constants","E3bg","Approximate","W32",,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3398","O=C(O)c1cccc(O)c1","InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)","pKa2",9.61,20,"I=0.1 (KCl), mixed constants","E3bg","Approximate","W32",,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3398","O=C(O)c1cccc(O)c1","InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)","pKa1",4.3,25,"I=0.1 (KCl), concentration constants","E3bg","Uncertain","A1",,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3398","O=C(O)c1cccc(O)c1","InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)","pKa2",10.25,25,"I=0.1 (KCl), concentration constants","E3bg","Uncertain","A1",,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3398","O=C(O)c1cccc(O)c1","InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)","pKa1",4.08,25,"C=0.0003-0.002","C1","Approximate","B123",,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3398","O=C(O)c1cccc(O)c1","InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)","pKa2",9.98,25,"C=0.0003-0.002","O5","Approximate","C71",,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3398","O=C(O)c1cccc(O)c1","InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)","pKa2",9.73,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","E20",,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3399","O=C(O)c1ccc(O)cc1","InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)","pKa1",4.67,25,"Other values in A1 and E20","E1 and O5","Approximate","P4","Thermodynamic quantities are given"," Other values in A1 and E20","benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3399","O=C(O)c1ccc(O)cc1","InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)","pKa2",9.37,25,"Other values in A1 and E20","E1 and O5","Approximate","P4","Thermodynamic quantities are given"," Other values in A1 and E20","benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3399","O=C(O)c1ccc(O)cc1","InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)","pKa1",4.6,1,"C=0.002, I=0.1(KCl), mixed constants","O5","Approximate","H33","Thermodynamic quantities are derived from the results"," Other values in A1 and E20","benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3399","O=C(O)c1ccc(O)cc1","InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)","pKa2",9.39,1,"C=0.002, I=0.1(KCl), mixed constants","O5","Approximate","H33","Thermodynamic quantities are derived from the results"," Other values in A1 and E20","benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3399","O=C(O)c1ccc(O)cc1","InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)","pKa1",4.5,25,"C=0.002, I=0.1(KCl), mixed constants","O5","Approximate","H33","Thermodynamic quantities are derived from the results"," Other values in A1 and E20","benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3399","O=C(O)c1ccc(O)cc1","InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)","pKa2",9.11,25,"C=0.002, I=0.1(KCl), mixed constants","O5","Approximate","H33","Thermodynamic quantities are derived from the results"," Other values in A1 and E20","benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3399","O=C(O)c1ccc(O)cc1","InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)","pKa1",4.42,45,"C=0.002, I=0.1(KCl), mixed constants","O5","Approximate","H33","Thermodynamic quantities are derived from the results"," Other values in A1 and E20","benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3399","O=C(O)c1ccc(O)cc1","InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)","pKa2",9.02,45,"C=0.002, I=0.1(KCl), mixed constants","O5","Approximate","H33","Thermodynamic quantities are derived from the results"," Other values in A1 and E20","benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3399","O=C(O)c1ccc(O)cc1","InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)","pKa1",4.36,20,"I=0.1 (KCl), mixed constants","E3bg","Approximate","W32",," Other values in A1 and E20","benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3399","O=C(O)c1ccc(O)cc1","InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)","pKa2",8.99,20,"I=0.1 (KCl), mixed constants","E3bg","Approximate","W32",," Other values in A1 and E20","benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3399","O=C(O)c1ccc(O)cc1","InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)","pKa1",4.53,25,"C=0.0003-0.004","C1","Approximate","B123",," Other values in A1 and E20","benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3399","O=C(O)c1ccc(O)cc1","InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)","pKa2",9.32,25,"I=0.11(KCl), mixed constant","E3bg","Approximate","H51",," Other values in A1 and E20","benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3399","O=C(O)c1ccc(O)cc1","InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)","pKa2",9.39,25,"I=0.11(KCl), mixed constant","O5","Approximate","C70",," Other values in A1 and E20","benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3400","CC1=CC(=O)C=C(O)C1=O","InChI=1S/C7H6O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,9H,1H3","pKa1",4.04,20,"C=0.0001, mixed constant","O5","Uncertain","M128",,,"1,4-Benzoquinone, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3401","O=c1ccccc(O)c1O","InChI=1S/C7H6O3/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H2,8,9,10)","pKa1",6.72,25,,"E3bg","Uncertain","Y16",,,"2,4,6-Cycloheptatrien-1-one, 2,3-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3401","O=c1ccccc(O)c1O","InChI=1S/C7H6O3/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H2,8,9,10)","pKa2",11.52,25,,"E3bg","Uncertain","Y16",,,"2,4,6-Cycloheptatrien-1-one, 2,3-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3402","O=c1cccc(O)cc1O","InChI=1S/C7H6O3/c8-5-2-1-3-6(9)7(10)4-5/h1-4,8H,(H,9,10)","pKa1",5.76,25,,"E3bg","Uncertain","Y16",,,"2,4,6-Cycloheptatrien-1-one, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3402","O=c1cccc(O)cc1O","InChI=1S/C7H6O3/c8-5-2-1-3-6(9)7(10)4-5/h1-4,8H,(H,9,10)","pKa2",9.52,25,,"E3bg","Uncertain","Y16",,,"2,4,6-Cycloheptatrien-1-one, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3403","O=c1ccc(O)ccc1O","InChI=1S/C7H6O3/c8-5-1-3-6(9)7(10)4-2-5/h1-4,8H,(H,9,10)","pKa1",6.47,25,,"E3bg","Uncertain","Y16",,,"2,4,6-Cycloheptatrien-1-one, 2,5-dihydroxy-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3403","O=c1ccc(O)ccc1O","InChI=1S/C7H6O3/c8-5-1-3-6(9)7(10)4-2-5/h1-4,8H,(H,9,10)","pKa2",10.1,25,,"E3bg","Uncertain","Y16",,,"2,4,6-Cycloheptatrien-1-one, 2,5-dihydroxy-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3404","O=C(O)c1cccc(O)c1O","InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)","pKa1",2.914,25,"C=0.0002-0.0012","C1, R1a, K1a, K2e","Reliable","D40",,,"benzoic acid, 2,3-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3405","O=C(O)c1ccc(O)cc1O","InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)","pKa1",3.11,25,"C=0.005, I=0.25(NaClO4), mixed constants","E3bg and O5","Approximate","M74",," Other values in D56 and R14","benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3405","O=C(O)c1ccc(O)cc1O","InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)","pKa2",8.55,25,"C=0.005, I=0.25(NaClO4), mixed constants","E3bg and O5","Approximate","M74",," Other values in D56 and R14","benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3405","O=C(O)c1ccc(O)cc1O","InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)","pKa3",14,25,"C=0.005, I=0.25(NaClO4), mixed constants","O7","Uncertain","M74",," Other values in D56 and R14","benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3405","O=C(O)c1ccc(O)cc1O","InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)","pKa1",3.3,25,"C=0.005, I=0.25(NaClO4), mixed constants","O5","Approximate","M65",," Other values in D56 and R14","benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3405","O=C(O)c1ccc(O)cc1O","InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)","pKa2",9.12,25,"C=0.005, I=0.25(NaClO4), mixed constants","O5","Approximate","M65",," Other values in D56 and R14","benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3405","O=C(O)c1ccc(O)cc1O","InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)","pKa3",15.6,25,"C=0.005, I=0.25(NaClO4), mixed constants","O5","Uncertain","M65",," Other values in D56 and R14","benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3405","O=C(O)c1ccc(O)cc1O","InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)","pKa1",3.33,30,"I=0.01","O",,"G59","Thermodynamic quantities are also given"," Other values in D56 and R14","benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3405","O=C(O)c1ccc(O)cc1O","InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)","pKa2",8.91,30,"I=0.01","O",,"G59","Thermodynamic quantities are also given"," Other values in D56 and R14","benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3405","O=C(O)c1ccc(O)cc1O","InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)","pKa1",3.325,25,"C=0.00029-0.0051","C1, R1a, K1a, K2e","Reliable","D40",," Other values in D56 and R14","benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3405","O=C(O)c1ccc(O)cc1O","InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)","pKa1",3.1,25,"I=0.1(NaClO4)","E3bg","Approximate","P7",," Other values in D56 and R14","benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3406","O=C(O)c1cc(O)ccc1O","InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)","pKa1",2.951,25,"C=0.00028-0.0027","C1, R1a, K1a, K2e","Reliable","D40",,,"benzoic acid, 2,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3406","O=C(O)c1cc(O)ccc1O","InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)","pKa1",2.98,25,"C=0.00022, I=0.01","O5","Approximate","D56",,,"benzoic acid, 2,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3407","O=C(O)c1c(O)cccc1O","InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)","pKa1",1.051,25,"C=0.00028-0.0021","C1, R1a, K1a, K2e","Approximate","D40",,,"benzoic acid, 2,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3407","O=C(O)c1c(O)cccc1O","InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)","pKa1",1.07,25,"I=0.1(NaClO4)","E3bg","Uncertain","P7",,,"benzoic acid, 2,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3408","O=C(O)c1ccc(O)c(O)c1","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","pKa1",4.26,25,"C=0.005, I=0.25(NaClO4), mixed constants","E3bg and O5","Approximate","M74",," Other values in H15 and J10","benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3408","O=C(O)c1ccc(O)c(O)c1","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","pKa2",8.64,25,"C=0.005, I=0.25(NaClO4), mixed constants","E3bg and O5","Approximate","M74",," Other values in H15 and J10","benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3408","O=C(O)c1ccc(O)c(O)c1","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","pKa3",13.1,25,"C=0.005, I=0.25(NaClO4), mixed constants","E3bg and O5","Uncertain","M74",," Other values in H15 and J10","benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3408","O=C(O)c1ccc(O)c(O)c1","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","pKa1",4.38,30,"I=0.1 (KCl), mixed constants","E3bg","Approximate","M112",," Other values in H15 and J10","benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3408","O=C(O)c1ccc(O)c(O)c1","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","pKa2",8.67,30,"I=0.1 (KCl), mixed constants","E3bg","Approximate","M112",," Other values in H15 and J10","benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3408","O=C(O)c1ccc(O)c(O)c1","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","pKa3",11.94,30,"I=0.1 (KCl), mixed constants","E3bg","Uncertain","M112",," Other values in H15 and J10","benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","30 (assumed)", +"serjeant3408","O=C(O)c1ccc(O)c(O)c1","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","pKa1",4.4,30,"C=0.004, I=0.1(NaClO4), mixed constants","E3bg","Approximate","A80",," Other values in H15 and J10","benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3408","O=C(O)c1ccc(O)c(O)c1","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","pKa2",8.83,30,"C=0.004, I=0.1(NaClO4), mixed constants","E3bg","Approximate","A80",," Other values in H15 and J10","benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3408","O=C(O)c1ccc(O)c(O)c1","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","pKa3",12.6,30,"C=0.004, I=0.1(NaClO4), mixed constants","E3bg","Uncertain","A80",," Other values in H15 and J10","benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","30 (assumed)", +"serjeant3408","O=C(O)c1ccc(O)c(O)c1","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","pKa1",4.491,25,"C=0.00023-0.0016","C1, R1a, K1a, K2e","Reliable","D40",," Other values in H15 and J10","benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3408","O=C(O)c1ccc(O)c(O)c1","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","pKa2",9.15,25,"I=0.1(KCl), concentration constant","E3bg","Uncertain","A1",," Other values in H15 and J10","benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3409","O=C(O)c1cc(O)cc(O)c1","InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)","pKa1",4.039,25,"C=0.0004-0.0016","C1, R1a, K1a, K2e","Reliable","D40",,,"benzoic acid, 3,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3410","O=C(O)c1cc(O)c(O)c(O)c1","InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)","pKa1",3.13,20,"I=0.1(KNO3)., mixed constants","E3bg","Approximate","B27",,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Gallic acid","serjeant",,"A",, +"serjeant3410","O=C(O)c1cc(O)c(O)c(O)c1","InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)","pKa2",8.84,20,"I=0.1(KNO3)., mixed constants","E3bg","Approximate","B27",,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Gallic acid","serjeant",,"A",, +"serjeant3410","O=C(O)c1cc(O)c(O)c(O)c1","InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)","pKa3",12.4,20,"I=0.1(KNO3)., mixed constants","E3bg","Uncertain","B27",,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Gallic acid","serjeant",,"A","20 (assumed)", +"serjeant3410","O=C(O)c1cc(O)c(O)c(O)c1","InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)","pKa1",4.27,25,"I=0.1 (KCl)","E",,"A72",,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Gallic acid","serjeant",,"A",, +"serjeant3410","O=C(O)c1cc(O)c(O)c(O)c1","InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)","pKa2",8.68,25,"I=0.1 (KCl)","E",,"A72",,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Gallic acid","serjeant",,"A",, +"serjeant3410","O=C(O)c1cc(O)c(O)c(O)c1","InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)","pKa1",4.46,30,"I=0.1 (KCl)","E3bg","Approximate","R9","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Gallic acid","serjeant",,"A",, +"serjeant3410","O=C(O)c1cc(O)c(O)c(O)c1","InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)","pKa2",8.78,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Gallic acid","serjeant",,"A",, +"serjeant3410","O=C(O)c1cc(O)c(O)c(O)c1","InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)","pKa1",4.49,40,"I=0.1 (KCl)","E3bg","Approximate","R9","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Gallic acid","serjeant",,"A",, +"serjeant3410","O=C(O)c1cc(O)c(O)c(O)c1","InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)","pKa1",4.53,50,"I=0.1 (KCl)","E3bg","Approximate","R9","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Gallic acid","serjeant",,"A",, +"serjeant3410","O=C(O)c1cc(O)c(O)c(O)c1","InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)","pKa1",4.56,60,"I=0.1 (KCl)","E3bg","Approximate","R9","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Gallic acid","serjeant",,"A",, +"serjeant3410","O=C(O)c1cc(O)c(O)c(O)c1","InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)","pKa1",4.64,70,"I=0.1 (KCl)","E3bg","Approximate","R9","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Gallic acid","serjeant",,"A",, +"serjeant3410","O=C(O)c1cc(O)c(O)c(O)c1","InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)","pKa1",4.77,80,"I=0.1 (KCl)","E3bg","Approximate","R9","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Gallic acid","serjeant",,"A",, +"serjeant3411","COC(=O)c1occc1C(=O)O","InChI=1S/C7H6O5/c1-11-7(10)5-4(6(8)9)2-3-12-5/h2-3H,1H3,(H,8,9)","pKa1",3.09,,"Conditions not stated","E3bg","Uncertain","O1",,,"3-Furancarboxylic acid, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3412","COC(=O)c1cocc1C(=O)O","InChI=1S/C7H6O5/c1-11-7(10)5-3-12-2-4(5)6(8)9/h2-3H,1H3,(H,8,9)","pKa1",3.75,25,"C=0.005-0.009","E3bg","Approximate","M11",,,"3-Furancarboxylic acid, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3412","COC(=O)c1cocc1C(=O)O","InChI=1S/C7H6O5/c1-11-7(10)5-3-12-2-4(5)6(8)9/h2-3H,1H3,(H,8,9)","pKa1",3.75,,"Conditions not stated","E3bg","Uncertain","O1",,,"3-Furancarboxylic acid, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3413","COc1coc(C(=O)O)cc1=O","InChI=1S/C7H6O5/c1-11-6-3-12-5(7(9)10)2-4(6)8/h2-3H,1H3,(H,9,10)","pKa1",1.53,25,,"C1","Uncertain","S11",,,"4H-Pyran-2-carboxylic acid, 5-methoxy-4-oxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3414","c1ccc2[nH]cnc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","pKa1",13.2,20,"C=0.0001 in 0.01M buffer","O5","Uncertain","B127",,,"Benzimidazole","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3414","c1ccc2[nH]cnc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","pKa1",12.86,25,"C=0.0001","O5","Uncertain","T21",,,"Benzimidazole","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3414","c1ccc2[nH]cnc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)","pKa1",12.86,25,"In aq. KOH, H_ scale","O7","Uncertain","Y2",,,"Benzimidazole","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"KOH" +"serjeant3415","c1ccc2[nH]ncc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)","pKa1",13.8,25,"C=0.0001","O7","Uncertain","T21",,,"1H-Indazole","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3415","c1ccc2[nH]ncc2c1","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)","pKa1",13.8,25,"In aq.KOH, H_ scale","O7","Uncertain","Y2",,,"1H-Indazole","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"KOH" +"serjeant3416","OCc1ccccc1","InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","pKa1",15.4,25,,"KIN","Uncertain","M126",,,"methanol, phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Benzyl alcohol","serjeant",,"A",, +"serjeant3417","Cc1ccccc1O","InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","pKa1",10.22,25,"pK of electronically excited singlet state calculated assuming +pk=10.28 in ground state","E1a, R4","Approximate","L66",,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"o-Cresol","serjeant",,"A",, +"serjeant3417","Cc1ccccc1O","InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","pKa1",10.333,25,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"o-Cresol","serjeant",,"A",, +"serjeant3417","Cc1ccccc1O","InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","pKa1",10.32,25,"C=0.0002","O5","Approximate","H32",,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"o-Cresol","serjeant",,"A",, +"serjeant3417","Cc1ccccc1O","InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","pKa1",10.29,25,"C=0.0002","O5","Approximate","B77",,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"o-Cresol","serjeant",,"A",, +"serjeant3417","Cc1ccccc1O","InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","pKa1",10.1,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"o-Cresol","serjeant",,"A",, +"serjeant3417","Cc1ccccc1O","InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","pK(excited)",5.3,,"pK of electronically excited singlet state calculated assuming +pk=10.28 in ground state","FLU/O5","Very uncertain","B25",,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"o-Cresol","serjeant",,"other",, +"serjeant3417","Cc1ccccc1O","InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","pKa1",10.15,30,"pK of electronically excited singlet state calculated assuming +pk=10.28 in ground state","E1a, R4","Approximate","L66",,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"o-Cresol","serjeant",,"A",, +"serjeant3417","Cc1ccccc1O","InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","pKa1",10.095,35,"pK of electronically excited singlet state calculated assuming +pk=10.28 in ground state","E1a, R4","Approximate","L66",,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"o-Cresol","serjeant",,"A",, +"serjeant3417","Cc1ccccc1O","InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","pKa1",9.99,45,"pK of electronically excited singlet state calculated assuming +pk=10.28 in ground state","E1a, R4","Approximate","L66",,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"o-Cresol","serjeant",,"A",, +"serjeant3417","Cc1ccccc1O","InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","pKa1",9.9,55,"pK of electronically excited singlet state calculated assuming +pk=10.28 in ground state","E1a, R4","Approximate","L66",,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"o-Cresol","serjeant",,"A",, +"serjeant3417","Cc1ccccc1O","InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","pKa1",9.82,65,"pK of electronically excited singlet state calculated assuming +pk=10.28 in ground state","E1a, R4","Approximate","L66",,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"o-Cresol","serjeant",,"A",, +"serjeant3417","Cc1ccccc1O","InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","pKa1",9.78,70,"pK of electronically excited singlet state calculated assuming +pk=10.28 in ground state","E1a, R4","Approximate","L66",,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"o-Cresol","serjeant",,"A",, +"serjeant3417","Cc1ccccc1O","InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","pKa1",10.655,5,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"o-Cresol","serjeant",,"A",, +"serjeant3417","Cc1ccccc1O","InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","pKa1",10.566,10,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"o-Cresol","serjeant",,"A",, +"serjeant3417","Cc1ccccc1O","InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","pKa1",10.488,15,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"o-Cresol","serjeant",,"A",, +"serjeant3417","Cc1ccccc1O","InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","pKa1",10.409,20,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"o-Cresol","serjeant",,"A",, +"serjeant3417","Cc1ccccc1O","InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","pKa1",10.268,30,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"o-Cresol","serjeant",,"A",, +"serjeant3417","Cc1ccccc1O","InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","pKa1",10.169,38,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"o-Cresol","serjeant",,"A",, +"serjeant3418","Cc1cccc(O)c1","InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","pKa1",10.098,25,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results"," Other values in H51 and M128","phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"m-Cresol","serjeant",,"A",, +"serjeant3418","Cc1cccc(O)c1","InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","pKa1",10.09,25,"C=0.00004","O5","Approximate","B77",," Other values in H51 and M128","phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"m-Cresol","serjeant",,"A",, +"serjeant3418","Cc1cccc(O)c1","InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","pKa1",10.09,25,"C=0.0002","O5","Approximate","H32",," Other values in H51 and M128","phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"m-Cresol","serjeant",,"A",, +"serjeant3418","Cc1cccc(O)c1","InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","pKa1",9.82,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","E20",," Other values in H51 and M128","phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"m-Cresol","serjeant",,"A",, +"serjeant3418","Cc1cccc(O)c1","InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","pK(excited)",4.2,,"pK of electronically excited singlet state calculated assuming +pk=10.09 in ground state","FLU/O5","Very uncertain","B25",," Other values in H51 and M128","phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"m-Cresol","serjeant",,"other",, +"serjeant3418","Cc1cccc(O)c1","InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","pKa1",10.406,5,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results"," Other values in H51 and M128","phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"m-Cresol","serjeant",,"A",, +"serjeant3418","Cc1cccc(O)c1","InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","pKa1",10.34,10,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results"," Other values in H51 and M128","phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"m-Cresol","serjeant",,"A",, +"serjeant3418","Cc1cccc(O)c1","InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","pKa1",10.24,15,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results"," Other values in H51 and M128","phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"m-Cresol","serjeant",,"A",, +"serjeant3418","Cc1cccc(O)c1","InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","pKa1",10.165,20,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results"," Other values in H51 and M128","phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"m-Cresol","serjeant",,"A",, +"serjeant3418","Cc1cccc(O)c1","InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","pKa1",10.032,30,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results"," Other values in H51 and M128","phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"m-Cresol","serjeant",,"A",, +"serjeant3418","Cc1cccc(O)c1","InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","pKa1",9.936,38,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results"," Other values in H51 and M128","phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"m-Cresol","serjeant",,"A",, +"serjeant3419","Cc1ccc(O)cc1","InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3","pKa1",10.276,25,"C=0.00005","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"p-Cresol","serjeant",,"A",, +"serjeant3419","Cc1ccc(O)cc1","InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3","pKa1",10.26,25,"C=0.00005","O5","Approximate","B77",,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"p-Cresol","serjeant",,"A",, +"serjeant3419","Cc1ccc(O)cc1","InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3","pKa1",10.27,25,"C=0.00017","O5","Approximate","H32",,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"p-Cresol","serjeant",,"A",, +"serjeant3419","Cc1ccc(O)cc1","InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3","pKa1",10.1,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"p-Cresol","serjeant",,"A",, +"serjeant3419","Cc1ccc(O)cc1","InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3","pKa1",10.02,25,"I=0.5(KNO3), mixed constant","E3bg","Approximate","M5",,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"p-Cresol","serjeant",,"A",, +"serjeant3419","Cc1ccc(O)cc1","InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3","pKa1",10.3,20,"C=0.005","E3bg","Approximate","D31",,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"p-Cresol","serjeant",,"A",, +"serjeant3419","Cc1ccc(O)cc1","InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3","pK(excited)",4.1,,"pk of electronically calculated excited singlet state, assuming pk=10.26 in ground state","FLU/O5","Very uncertain","B25",,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"p-Cresol","serjeant",,"other",, +"serjeant3419","Cc1ccc(O)cc1","InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3","pKa1",10.597,5,"C=0.00005","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"p-Cresol","serjeant",,"A",, +"serjeant3419","Cc1ccc(O)cc1","InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3","pKa1",10.501,10,"C=0.00005","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"p-Cresol","serjeant",,"A",, +"serjeant3419","Cc1ccc(O)cc1","InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3","pKa1",10.423,15,"C=0.00005","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"p-Cresol","serjeant",,"A",, +"serjeant3419","Cc1ccc(O)cc1","InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3","pKa1",10.349,20,"C=0.00005","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"p-Cresol","serjeant",,"A",, +"serjeant3419","Cc1ccc(O)cc1","InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3","pKa1",10.214,30,"C=0.00005","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"p-Cresol","serjeant",,"A",, +"serjeant3419","Cc1ccc(O)cc1","InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3","pKa1",10.118,38,"C=0.00005","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"p-Cresol","serjeant",,"A",, +"serjeant3420","Cc1cccc(O)c1O","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","pKa1",9.51,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"1,2-Benzenediol, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3420","Cc1cccc(O)c1O","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3","pKa2",10.9,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"1,2-Benzenediol, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3421","Cc1ccc(O)c(O)c1","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","pKa1",9.67,20,"I=0.1, mixed constants","E3bg","Uncertain","S128",,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3421","Cc1ccc(O)c(O)c1","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","pKa2",12.77,20,"I=0.1, mixed constants","E3bg","Uncertain","S128",,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20 (assumed)", +"serjeant3421","Cc1ccc(O)c(O)c1","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","pKa1",9.7,25,"I=0.1 (KCl), concentration constants","E3bg","Uncertain","A1",,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3421","Cc1ccc(O)c(O)c1","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","pKa2",12.95,25,"I=0.1 (KCl), concentration constants","O5","Uncertain","A1",,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3421","Cc1ccc(O)c(O)c1","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","pKa1",9.44,,"I=0.1 (KCl), concentration constants","E and O",,"H15",,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3421","Cc1ccc(O)c(O)c1","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3","pKa2",11.9,,"I=0.1 (KCl), concentration constants","E and O",,"H15",,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3422","Cc1c(O)cccc1O","InChI=1S/C7H8O2/c1-5-6(8)3-2-4-7(5)9/h2-4,8-9H,1H3","pKa1",9.61,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3422","Cc1c(O)cccc1O","InChI=1S/C7H8O2/c1-5-6(8)3-2-4-7(5)9/h2-4,8-9H,1H3","pKa2",11.98,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3423","Cc1ccc(O)cc1O","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","pKa1",9.46,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3423","Cc1ccc(O)cc1O","InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3","pKa2",11.42,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3424","Cc1cc(O)cc(O)c1","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","pKa1",9.36,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3424","Cc1cc(O)cc(O)c1","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","pKa2",11.66,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"1,3-Benzenediol, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20 (assumed)", +"serjeant3424","Cc1cc(O)cc(O)c1","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","pKa1",9.48,20,"C=0.02, mixed constants","E3bg","Approximate","M128",,,"1,3-Benzenediol, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3424","Cc1cc(O)cc(O)c1","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3","pKa2",11.2,20,"C=0.02, mixed constants","E3bg","Uncertain","M128",,,"1,3-Benzenediol, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20 (assumed)", +"serjeant3425","Cc1cc(O)ccc1O","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","pKa1",10.2,13.1,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3425","Cc1cc(O)ccc1O","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","pKa1",10.1,20.1,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3425","Cc1cc(O)ccc1O","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","pKa1",10.05,25.1,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3425","Cc1cc(O)ccc1O","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","pKa2",11.72,13.2,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3425","Cc1cc(O)ccc1O","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","pKa2",11.67,19.6,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3425","Cc1cc(O)ccc1O","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","pKa2",11.62,25.9,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3425","Cc1cc(O)ccc1O","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","pKa1",10.25,14,"I=0.1(KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3425","Cc1cc(O)ccc1O","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","pKa2",11.85,14,"I=0.1(KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3425","Cc1cc(O)ccc1O","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","pKa1",10.15,21,"I=0.1(KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3425","Cc1cc(O)ccc1O","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","pKa2",11.75,21,"I=0.1(KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3425","Cc1cc(O)ccc1O","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","pKa1",10.15,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3425","Cc1cc(O)ccc1O","InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3","pKa2",11.75,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3426","OCc1ccccc1O","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","pKa1",9.84,25,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3426","OCc1ccccc1O","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","pK(excited)",2.9,,"pk of electronically excited singlet state, calculated assuming pk=9.92 in ground state","FLU/O5","Very uncertain","B25",,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant3426","OCc1ccccc1O","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","pKa1",9.91,20,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3426","OCc1ccccc1O","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","pKa1",9.77,30,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3426","OCc1ccccc1O","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","pKa1",9.71,35,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3426","OCc1ccccc1O","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","pKa1",9.65,40,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3426","OCc1ccccc1O","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","pKa1",9.59,45,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3426","OCc1ccccc1O","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","pKa1",9.53,50,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3426","OCc1ccccc1O","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","pKa1",9.48,55,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3426","OCc1ccccc1O","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2","pKa1",9.42,60,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3427","OCc1cccc(O)c1","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2","pKa1",3,,"pk of electronically excited singlet state, calculated assuming pk=9.83 in ground state","FLU/O5","Very uncertain","B25",,,"phenol, 3-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3428","OCc1ccc(O)cc1","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","pKa1",9.73,25,"C=0.1","E3d","Approximate","Z4","Thermodynamic quantities are derived from the results",,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3428","OCc1ccc(O)cc1","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","pK(excited)",3,,"pK of the electronically excited singlet state +calculated assuming pk=9.82 in the ground state","FLU/O5","Very uncertain","B25",,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant3428","OCc1ccc(O)cc1","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","pKa1",9.79,20,"C=0.1","E3d","Approximate","Z4","Thermodynamic quantities are derived from the results",,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3428","OCc1ccc(O)cc1","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","pKa1",9.68,30,"C=0.1","E3d","Approximate","Z4","Thermodynamic quantities are derived from the results",,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3428","OCc1ccc(O)cc1","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","pKa1",9.63,35,"C=0.1","E3d","Approximate","Z4","Thermodynamic quantities are derived from the results",,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3428","OCc1ccc(O)cc1","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","pKa1",9.58,40,"C=0.1","E3d","Approximate","Z4","Thermodynamic quantities are derived from the results",,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3428","OCc1ccc(O)cc1","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","pKa1",9.53,45,"C=0.1","E3d","Approximate","Z4","Thermodynamic quantities are derived from the results",,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3428","OCc1ccc(O)cc1","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","pKa1",9.48,50,"C=0.1","E3d","Approximate","Z4","Thermodynamic quantities are derived from the results",,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3428","OCc1ccc(O)cc1","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","pKa1",9.43,55,"C=0.1","E3d","Approximate","Z4","Thermodynamic quantities are derived from the results",,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3428","OCc1ccc(O)cc1","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2","pKa1",9.39,60,"C=0.1","E3d","Approximate","Z4","Thermodynamic quantities are derived from the results",,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3429","COc1ccccc1O","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","pKa1",9.98,25,"I=0.1(KCl), mixed constant +pk of electronically excited singlet state calcualted assuming pk=9.98 in ground state","O5","Approximate","B77",,,"phenol, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3429","COc1ccccc1O","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","pKa1",9.9,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","H51",,,"phenol, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3429","COc1ccccc1O","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","pKa1",9.85,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3429","COc1ccccc1O","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","pK(excited)",5.2,25,"I=0.1(KCl), mixed constant +pk of electronically excited singlet state calcualted assuming pk=9.98 in ground state","FLU/O5, E3bg","Very uncertain","B25",,,"phenol, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant3430","COc1cccc(O)c1","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","pKa1",9.652,25,"m=0.00026","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3430","COc1cccc(O)c1","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","pKa1",9.65,25,"m=0.00026","O5","Approximate","B77",,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3430","COc1cccc(O)c1","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","pKa1",9.5,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3430","COc1cccc(O)c1","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","pKa1",9.62,25,"I=0.1(KCl), mixed constant","O5","Uncertain","W12",,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3430","COc1cccc(O)c1","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","pKa1",10.2,25,"I=0.1(KCl), mixed constant","O5","Uncertain","W12",,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"D2O" +"serjeant3430","COc1cccc(O)c1","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","pK(excited)",2.7,,"pK of electronically excited singlet state +calculated assuming pk=9.65 in ground state","FLU/O5","Very uncertain","B25",,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant3430","COc1cccc(O)c1","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","pKa1",9.936,5,"m=0.00026","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3430","COc1cccc(O)c1","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","pKa1",9.858,10,"m=0.00026","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3430","COc1cccc(O)c1","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","pKa1",9.784,15,"m=0.00026","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3430","COc1cccc(O)c1","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","pKa1",9.716,20,"m=0.00026","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3430","COc1cccc(O)c1","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","pKa1",9.593,30,"m=0.00026","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3430","COc1cccc(O)c1","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","pKa1",9.537,35,"m=0.00026","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3430","COc1cccc(O)c1","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","pKa1",9.486,40,"m=0.00026","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3430","COc1cccc(O)c1","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","pKa1",9.438,45,"m=0.00026","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3430","COc1cccc(O)c1","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","pKa1",9.393,50,"m=0.00026","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3430","COc1cccc(O)c1","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","pKa1",9.352,55,"m=0.00026","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3430","COc1cccc(O)c1","InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","pKa1",9.313,60,"m=0.00026","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3431","COc1ccc(O)cc1","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","pKa1",10.21,25,"pk of electronically excited singlet state, calculated assuming pk=10.20 in ground state","O5","Approximate","B77",,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3431","COc1ccc(O)cc1","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","pKa1",10.13,10,"I=0.1 (KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3431","COc1ccc(O)cc1","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","pKa1",10,20,"I=0.1 (KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3431","COc1ccc(O)cc1","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","pKa1",9.89,30,"I=0.1 (KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3431","COc1ccc(O)cc1","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","pKa1",10.12,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","H51",,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3431","COc1ccc(O)cc1","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","pKa1",10.05,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3431","COc1ccc(O)cc1","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","pKa1",10.24,25,"I=0.1 (KCl), mixed constant","O5","Uncertain","W12",,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3431","COc1ccc(O)cc1","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","pKa1",10.85,25,"I=0.1 (KCl), mixed constant","O5","Uncertain","W12",,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"D2O" +"serjeant3431","COc1ccc(O)cc1","InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","pK(excited)",4.7,,"pk of electronically excited singlet state, calculated assuming pk=10.20 in ground state","FLU/O5","Very uncertain","B25",,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant3432","COC(=O)C1=C(C(=O)O)CC1","InChI=1S/C7H8O4/c1-11-7(10)5-3-2-4(5)6(8)9/h2-3H2,1H3,(H,8,9)","pKa1",3.19,25,"C=0.005-0.009","E3bg","Approximate","M11",,,"1-Cyclobutene-1-carboxylic acid, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3433","O=C(O)C1=C(C(=O)O)CCC1","InChI=1S/C7H8O4/c8-6(9)4-2-1-3-5(4)7(10)11/h1-3H2,(H,8,9)(H,10,11)","pKa1",1.64,25,"C=0.005-0.09","E3bg","Approximate","M11",,,"1-Cyclopentene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3433","O=C(O)C1=C(C(=O)O)CCC1","InChI=1S/C7H8O4/c8-6(9)4-2-1-3-5(4)7(10)11/h1-3H2,(H,8,9)(H,10,11)","pKa2",7.27,25,"C=0.005-0.09","E3bg","Approximate","M11",,,"1-Cyclopentene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3433","O=C(O)C1=C(C(=O)O)CCC1","InChI=1S/C7H8O4/c8-6(9)4-2-1-3-5(4)7(10)11/h1-3H2,(H,8,9)(H,10,11)","pKa1",3.36,20,"C=0.001-0.002","E3bg","Uncertain","I4",,,"1-Cyclopentene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3433","O=C(O)C1=C(C(=O)O)CCC1","InChI=1S/C7H8O4/c8-6(9)4-2-1-3-5(4)7(10)11/h1-3H2,(H,8,9)(H,10,11)","pKa2",7.18,20,"C=0.001-0.002","E3bg","Approximate","I4",,,"1-Cyclopentene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20 (assumed)", +"serjeant3434","O=C(O)C1=CCC(C(=O)O)C1","InChI=1S/C7H8O4/c8-6(9)4-1-2-5(3-4)7(10)11/h1,5H,2-3H2,(H,8,9)(H,10,11)","pKa1",4.27,20,"C=0.001-0.002","E3bg","Approximate","I4",,,"1-Cyclopentene-1,4-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3434","O=C(O)C1=CCC(C(=O)O)C1","InChI=1S/C7H8O4/c8-6(9)4-1-2-5(3-4)7(10)11/h1,5H,2-3H2,(H,8,9)(H,10,11)","pKa2",5.1,20,"C=0.001-0.002","E3bg","Approximate","I4",,,"1-Cyclopentene-1,4-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3435","O=C(O)C1=CCCC1C(=O)O","InChI=1S/C7H8O4/c8-6(9)4-2-1-3-5(4)7(10)11/h2,5H,1,3H2,(H,8,9)(H,10,11)","pKa1",4.03,20,"C=0.001-0.002","E3bg","Approximate","I4",,,"1-Cyclopentene-1,5-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3435","O=C(O)C1=CCCC1C(=O)O","InChI=1S/C7H8O4/c8-6(9)4-2-1-3-5(4)7(10)11/h2,5H,1,3H2,(H,8,9)(H,10,11)","pKa2",5.92,20,"C=0.001-0.002","E3bg","Approximate","I4",,,"1-Cyclopentene-1,5-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3436a","O=C1C[C@@H]([C@@H](C1)C(=O)O)C(=O)O","InChI=1S/C7H8O5/c8-3-1-4(6(9)10)5(2-3)7(11)12/h4-5H,1-2H2,(H,9,10)(H,11,12)/t4-,5+","pKa1",3.9,20,"C=0.001-0.002","E3bg","Approximate","I4",,,"1,2-Cyclopentanedicarboxylic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3436a","O=C1C[C@@H]([C@@H](C1)C(=O)O)C(=O)O","InChI=1S/C7H8O5/c8-3-1-4(6(9)10)5(2-3)7(11)12/h4-5H,1-2H2,(H,9,10)(H,11,12)/t4-,5+","pKa2",5.6,20,"C=0.001-0.002","E3bg","Approximate","I4",,,"1,2-Cyclopentanedicarboxylic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3436b","O=C1C[C@H]([C@@H](C1)C(=O)O)C(=O)O","InChI=1S/C7H8O5/c8-3-1-4(6(9)10)5(2-3)7(11)12/h4-5H,1-2H2,(H,9,10)(H,11,12)/t4-,5-/m1/s1","pKa1",3.59,20,"C=0.001-0.002","E3bg","Approximate","I4",,,"1,2-Cyclopentanedicarboxylic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3436b","O=C1C[C@H]([C@@H](C1)C(=O)O)C(=O)O","InChI=1S/C7H8O5/c8-3-1-4(6(9)10)5(2-3)7(11)12/h4-5H,1-2H2,(H,9,10)(H,11,12)/t4-,5-/m1/s1","pKa2",5.34,20,"C=0.001-0.002","E3bg","Approximate","I4",,,"1,2-Cyclopentanedicarboxylic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3437","Cc1ccccc1S","InChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","pKa1",6.64,26,,"O5","Uncertain","D9",,,"benzenethiol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","26-27", +"serjeant3438","Cc1cccc(S)c1","InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","pKa1",6.66,25,"m=0.0001, I<0.15","O5a","Reliable","D28",,,"benzenethiol, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3438","Cc1cccc(S)c1","InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","pKa1",6.58,25,"m=0.0001, I<0.15","O5","Approximate","D9",,,"benzenethiol, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3439","Cc1ccc(S)cc1","InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3","pKa1",6.82,25,"m=0.0001, I<0.15","O5a","Reliable","D28",,,"benzenethiol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3439","Cc1ccc(S)cc1","InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3","pKa1",6.5,35,"I=1.0","O5","Approximate","F13",,,"benzenethiol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3439","Cc1ccc(S)cc1","InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3","pKa1",6.52,23,"I=1.0","O5","Approximate","D9",,,"benzenethiol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3440","SCc1ccccc1","InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","pKa1",9.43,25,,"O5","Approximate","K58",,,"methanethiol, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3441","O=C(O)C12CCC(C1)C2","InChI=1S/C7H10O2/c8-6(9)7-2-1-5(3-7)4-7/h5H,1-4H2,(H,8,9)","pKa1",4.46,25,"C=0.01","E3d","Approximate","W27, W28",,,"Bicyclo[2.1.1]hexane-1-carboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3442","O=CC1CCCCC1=O","InChI=1S/C7H10O2/c8-5-6-3-1-2-4-7(6)9/h5-6H,1-4H2","pKa1",6.35,20,"C=0.008","E3bg","Approximate","S42",,,"cyclohexanecarbaldehyde, 2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3443","CC1CCC=C(O)C1=O","InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h4-5,8H,2-3H2,1H3","pKa1",11.23,20,"60% enol form","E3bh","Approximate","S52",,,"2-Cyclohexen-1-one, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3444","CC(=O)C1CCCC1=O","InChI=1S/C7H10O2/c1-5(8)6-3-2-4-7(6)9/h6H,2-4H2,1H3","pKa1",7.82,20,"C=0.007-0.009","E3bg","Approximate","S42",,,"cyclopentanone, 2-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3445","CC1=C(C(=O)O)C1(C)C","InChI=1S/C7H10O2/c1-4-5(6(8)9)7(4,2)3/h1-3H3,(H,8,9)","pKa1",3.7,,"Conditions not stated",,"Uncertain","C65",,,"cyclopropene-1-carboxylic acid, 2,3,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3446","CCCCC#CC(=O)O","InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h2-4H2,1H3,(H,8,9)","pKa1",2.6,25,"C=0.01, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"2-Heptynoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3447","C#CCCCCC(=O)O","InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h1H,3-6H2,(H,8,9)","pKa1",4.57,25,"C=0.01, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"6-Heptynoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3448","CC(C)(C)C#CC(=O)O","InChI=1S/C7H10O2/c1-7(2,3)5-4-6(8)9/h1-3H3,(H,8,9)","pKa1",2.66,25,"C=0.01, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"2-Pentynoic acid, 4,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3449","O=C(O)CC1CCCC1=O","InChI=1S/C7H10O3/c8-6-3-1-2-5(6)4-7(9)10/h5H,1-4H2,(H,9,10)","pKa1",4.58,20,"C=0.001-0.002","E3bg","Approximate","I4",,,"acetic acid, 2-(2-oxocyclopentyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3450","O=C(O)CC1CCC(=O)C1","InChI=1S/C7H10O3/c8-6-2-1-5(3-6)4-7(9)10/h5H,1-4H2,(H,9,10)","pKa1",4.64,20,"C=0.001-0.002","E3bg","Approximate","I4",,,"acetic acid, 2-(3-oxocyclopentyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3451","O=C1CCC(C(=O)O)CC1","InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)","pKa1",4.38,25,"C=0.01","E3bg","Approximate","S69","Values in mixed solvents are also given",,"cyclohexanecarboxylic acid, 4-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3452","CCC(C(=O)O)=C(C)C(=O)O","InChI=1S/C7H10O4/c1-3-5(7(10)11)4(2)6(8)9/h3H2,1-2H3,(H,8,9)(H,10,11)","pKa1",3.2,20,"pk1 was corrected for the acid-anhydride equilibrium","E3bg","Uncertain","E1",,,"butenedioic acid, 2-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3452","CCC(C(=O)O)=C(C)C(=O)O","InChI=1S/C7H10O4/c1-3-5(7(10)11)4(2)6(8)9/h3H2,1-2H3,(H,8,9)(H,10,11)","pKa2",6.1,20,"pk1 was corrected for the acid-anhydride equilibrium","E3bg","Uncertain","E1",,,"butenedioic acid, 2-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3453a","[C@@H]1([C@H](CCC1)C(=O)O)C(=O)O","InChI=1S/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5+","pKa1",4.42,20,"C=0.001-0.002","E3bg","Approximate","I4",,,"1,2-Cyclopentanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3453a","[C@@H]1([C@H](CCC1)C(=O)O)C(=O)O","InChI=1S/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5+","pKa2",6.57,20,"C=0.001-0.002","E3bg","Approximate","I4",,,"1,2-Cyclopentanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3453b","[C@@H]1([C@@H](CCC1)C(=O)O)C(=O)O","InChI=1S/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5-/m1/s1","pKa1",4.14,20,"C=0.001-0.002","E3bg","Approximate","I4",,,"1,2-Cyclopentanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20 (assumed)", +"serjeant3453b","[C@@H]1([C@@H](CCC1)C(=O)O)C(=O)O","InChI=1S/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5-/m1/s1","pKa2",5.24,20,"C=0.001-0.002","E3bg","Approximate","I4",,,"1,2-Cyclopentanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20 (assumed)", +"serjeant3454a","CC1(C(=O)O)CC1(C)C(=O)O","InChI=1S/C7H10O4/c1-6(4(8)9)3-7(6,2)5(10)11/h3H2,1-2H3,(H,8,9)(H,10,11)","pKa1",4.06,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic-acid, 1,2-dimethyl-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3454a","CC1(C(=O)O)CC1(C)C(=O)O","InChI=1S/C7H10O4/c1-6(4(8)9)3-7(6,2)5(10)11/h3H2,1-2H3,(H,8,9)(H,10,11)","pKa2",6.56,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic-acid, 1,2-dimethyl-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3455","CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O","InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+","pKa1",2.61,10.3,"I=0.111, mixed constants","E3bg","Approximate","H20",,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,"cis-Caronic acid","serjeant",,"A",, +"serjeant3455","CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O","InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+","pKa2",8.17,10.3,"I=0.111, mixed constants","E3bg","Approximate","H20",,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,"cis-Caronic acid","serjeant",,"A",, +"serjeant3455","CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O","InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+","pKa1",2.3,25,"I=0.115","E3bg","Approximate","H20",,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,"cis-Caronic acid","serjeant",,"A",, +"serjeant3455","CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O","InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+","pKa2",8.01,25,"I=0.115","E3bg","Approximate","H20",,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,"cis-Caronic acid","serjeant",,"A",, +"serjeant3455","CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O","InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+","pKa1",2.38,25,"I=0.115","E3bg","Approximate","H21",,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,"cis-Caronic acid","serjeant",,"A",, +"serjeant3455","CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O","InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+","pKa2",8.25,25,"I=0.115","E3bg","Approximate","H21",,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,"cis-Caronic acid","serjeant",,"A",, +"serjeant3455","CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O","InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+","pKa1",3.04,25,"I=0.115","E3bg","Approximate","H21",,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,"cis-Caronic acid","serjeant",,"A","25 (assumed)","D2O" +"serjeant3455","CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O","InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+","pKa2",8.57,25,"I=0.115","E3bg","Approximate","H21",,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,"cis-Caronic acid","serjeant",,"A","25 (assumed)","D2O" +"serjeant3460","O=C(O)CCC1CCOC1=O","InChI=1S/C7H10O4/c8-6(9)2-1-5-3-4-11-7(5)10/h5H,1-4H2,(H,8,9)","pKa1",4.55,20,"C=0.001-0.002","E3bg","Approximate","I4",,,"propanoic acid, 3-(2-oxo-3-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3461","O=C(O)C1CCCCC1","InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)","pKa1",4.89,25,"C=0.01","E3d","Approximate","W27",,,"Cyclohexanecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3461","O=C(O)C1CCCCC1","InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)","pKa1",4.9,25,"C=0.01","E3bg","Approximate","S69","Values in mixed solvents are also given",,"Cyclohexanecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3462","CCCC(=O)CC(C)=O","InChI=1S/C7H12O2/c1-3-4-7(9)5-6(2)8/h3-5H2,1-2H3","pKa1",9.43,5,"C=0.0005, 0.5-1.0% ethanol. Apparent for keto-enol mixture","O5","Approximate","C4","Thermodynamic quantities for the keto and enol forms are derived from the results",,"2,4-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"0.5-1.0% ethanol." +"serjeant3462","CCCC(=O)CC(C)=O","InChI=1S/C7H12O2/c1-3-4-7(9)5-6(2)8/h3-5H2,1-2H3","pKa1",9.23,25,"C=0.0005, 0.5-1.0% ethanol. Apparent for keto-enol mixture",,,"C5",,,"2,4-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"0.5-1.0% ethanol." +"serjeant3462","CCCC(=O)CC(C)=O","InChI=1S/C7H12O2/c1-3-4-7(9)5-6(2)8/h3-5H2,1-2H3","pKa1",9.14,45,"C=0.0005, 0.5-1.0% ethanol. Apparent for keto-enol mixture",,,"C4","Thermodynamic quantities for the keto and enol forms are derived from the results",,"2,4-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"0.5-1.0% ethanol." +"serjeant3462","CCCC(=O)CC(C)=O","InChI=1S/C7H12O2/c1-3-4-7(9)5-6(2)8/h3-5H2,1-2H3","pKa1(enol)",8.43,25,"Calculated using absorbance data",,"Uncertain","C5",,,"2,4-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3462","CCCC(=O)CC(C)=O","InChI=1S/C7H12O2/c1-3-4-7(9)5-6(2)8/h3-5H2,1-2H3","pKa1(keto)",9.15,25,"Calculated using absorbance data",,"Uncertain","C5",,,"2,4-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3463","CCC(=O)CC(=O)CC","InChI=1S/C7H12O2/c1-3-6(8)5-7(9)4-2/h3-5H2,1-2H3","pKa1",9.55,20,"C=0.00002, I=0.1(NaClO4), mixed constant","O5","Approximate","K49",,,"3,5-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3463","CCC(=O)CC(=O)CC","InChI=1S/C7H12O2/c1-3-6(8)5-7(9)4-2/h3-5H2,1-2H3","pKa1",9.83,20,"C=0.01","E3bg and O5","Approximate","R52",,,"3,5-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3464a","C(\C=C/CCCC)(=O)O","InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5-","pKa1",4.12,25,,"E3bg","Approximate","M10",,,"2-Heptenoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3464b","C(\C=C\CCCC)(=O)O","InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+","pKa1",4.88,25,,"E3bg","Approximate","M10",,,"2-Heptenoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3465","CC(=O)CC(=O)C(C)C","InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3","pKa1",9.42,20,"C=0.01","E3bg and O5","Approximate","R52",,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3465","CC(=O)CC(=O)C(C)C","InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3","pKa1",9.46,22,"C=0.01","E3bg","Approximate","L3a","Thermodynamic quantities are derived from the results",,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3465","CC(=O)CC(=O)C(C)C","InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3","pKa1",9.43,25,"C=0.01","E3bg","Approximate","L3a","Thermodynamic quantities are derived from the results",,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3465","CC(=O)CC(=O)C(C)C","InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3","pKa1",9.4,35,"C=0.01","E3bg","Approximate","L3a","Thermodynamic quantities are derived from the results",,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3465","CC(=O)CC(=O)C(C)C","InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3","pKa1",9.33,45,"C=0.01","E3bg","Approximate","L3a","Thermodynamic quantities are derived from the results",,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3465","CC(=O)CC(=O)C(C)C","InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3","pKa1",9.57,5,"C=0.005, 0.5-1.0% ethanol. Apparent pK for keto-enol mixture. Thermodynamic quantities for the keto and enol forms are +derived from the results","O5","Approximate","C4",,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"0.5-1.0% ethanol." +"serjeant3465","CC(=O)CC(=O)C(C)C","InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3","pKa1",9.4,25,"C=0.005, 0.5-1.0% ethanol. Apparent pK for keto-enol mixture. Thermodynamic quantities for the keto and enol forms are +derived from the results",,,"C5",,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"0.5-1.0% ethanol." +"serjeant3465","CC(=O)CC(=O)C(C)C","InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3","pKa1",9.33,45,"C=0.005, 0.5-1.0% ethanol. Apparent pK for keto-enol mixture. Thermodynamic quantities for the keto and enol forms are +derived from the results",,,"C4",,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"0.5-1.0% ethanol." +"serjeant3465","CC(=O)CC(=O)C(C)C","InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3","pKa1(enol)",8.66,25,"Calculated from absorbance data",,"Uncertain","C5",,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3465","CC(=O)CC(=O)C(C)C","InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3","pKa1(keto)",9.31,25,"Calculated from absorbance data",,"Uncertain","C5",,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3466","C=C(CCCC)C(=O)O","InChI=1S/C7H12O2/c1-3-4-5-6(2)7(8)9/h2-5H2,1H3,(H,8,9)","pKa1",4.8,,"Conditions not stated","E3bg","Uncertain","C21",,,"hexanoic acid, 2-methylene-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3467b","CCC/C=C(\C)C(=O)O","InChI=1S/C7H12O2/c1-3-4-5-6(2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+","pKa1",5.13,,"Conditions not stated","E3bg","Uncertain","C21",,,"2-Hexenoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3467a","CCC/C=C(\C)C(=O)O","InChI=1S/C7H12O2/c1-3-4-5-6(2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+","pKa1",4.44,,"Conditions not stated","E3bg","Uncertain","C21",,,"2-Hexenoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3468","CCC(C(C)=O)C(C)=O","InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3","pKa1",11.41,15,"C=0.01","E3bg","Approximate","L3a",,,"2,4-Pentanedione, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3468","CCC(C(C)=O)C(C)=O","InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3","pKa1",11.34,25,"Thermodynamic quantities are derived from these results","E3bg","Approximate","L3a",,,"2,4-Pentanedione, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3468","CCC(C(C)=O)C(C)=O","InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3","pKa1",11.28,35,"Thermodynamic quantities are derived from these results","E3bg","Approximate","L3a",,,"2,4-Pentanedione, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3468","CCC(C(C)=O)C(C)=O","InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3","pKa1",11.25,45,"Thermodynamic quantities are derived from these results","E3bg","Approximate","L3a",,,"2,4-Pentanedione, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3468","CCC(C(C)=O)C(C)=O","InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3","pKa1",11.33,20,"C=0.01","E3bg and O5","Approximate","R52",,,"2,4-Pentanedione, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3469","O=C(O)C1(O)CCCCC1","InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)","pKa1",4.159,25,,"E3ag","Approximate","P77",,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3469","O=C(O)C1(O)CCCCC1","InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)","pKa1",4.051,25,"I=2.00","E3ag","Approximate","P77",,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3469","O=C(O)C1(O)CCCCC1","InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)","pKa1",3.932,25,"I=1.00","E3ag","Approximate","P77",,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3469","O=C(O)C1(O)CCCCC1","InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)","pKa1",3.91,25,"I=0.50","E3ag","Approximate","P77",,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3469","O=C(O)C1(O)CCCCC1","InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)","pKa1",3.939,25,"I=0.20","E3ag","Approximate","P77",,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3469","O=C(O)C1(O)CCCCC1","InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)","pKa1",3.979,25,"I=0.10","E3ag","Approximate","P77",,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3469","O=C(O)C1(O)CCCCC1","InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)","pKa1",4.013,25,"I=0.05","E3ag","Approximate","P77",,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3469","O=C(O)C1(O)CCCCC1","InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)","pKa1",4.059,25,"I=0.02","E3ag","Approximate","P77",,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3469","O=C(O)C1(O)CCCCC1","InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)","pKa1",4.081,25,"I=0.01","E3ag","Approximate","P77",,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3470","O=C(O)C1CCCCC1O","InChI=1S/C7H12O3/c8-6-4-2-1-3-5(6)7(9)10/h5-6,8H,1-4H2,(H,9,10)","pKa1",4,25,"I=1.0(NaClO4), concentration constant","E3bg","Approximate","S30",,,"cyclohexanecarboxylic acid, 2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3471b","O[C@@H]1CC[C@H](CC1)C(=O)O","InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6-","pKa1",4.69,25,"C=0.01","E3bg","Approximate","S69","Values in mixed solvents are also given",,"cyclohexanecarboxylic acid, 4-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3472","CCOC(=O)C(C)C(C)=O","InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3","pKa1",12.42,25.7,,"O5","Uncertain","R53",,,"Ethyl 2-methyl-3-oxobutanoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3473","CCOC(=O)CC(=O)CC","InChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3","pKa1",11.07,25.7,,"O5","Uncertain","R53",,,"Ethyl 3-oxopentanoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3474","CCOC(=O)C(CC)C(=O)O","InChI=1S/C7H12O4/c1-3-5(6(8)9)7(10)11-4-2/h5H,3-4H2,1-2H3,(H,8,9)","pKa1",3.43,25,,"E3bg","Approximate","G23",,,"butanoic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3474","CCOC(=O)C(CC)C(=O)O","InChI=1S/C7H12O4/c1-3-5(6(8)9)7(10)11-4-2/h5H,3-4H2,1-2H3,(H,8,9)","pKa1",3.9,25,,"E3bg","Approximate","G23",,,"butanoic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"D2O" +"serjeant3475","CCOC(=O)CC(=O)OCC","InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3","pKa1",12.9,,,"KIN","Uncertain","B47",,,"Diethyl propanedioate","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Diethyl malonate","serjeant",,"A",, +"serjeant3476","O=C(O)CCCCCC(=O)O","InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)","pKa1",4.46,25,"C=0.01, mixed constants","E3bg","Uncertain","N37",,,"Heptanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pimelic acid","serjeant",,"A",, +"serjeant3476","O=C(O)CCCCCC(=O)O","InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)","pKa2",5.58,25,"C=0.01, mixed constants","E3bg","Uncertain","N37",,,"Heptanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pimelic acid","serjeant",,"A",, +"serjeant3476","O=C(O)CCCCCC(=O)O","InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)","pKa1",4.51,25,"I=0.1(KNO3)","E3bg",,"N32",,,"Heptanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pimelic acid","serjeant",,"A",, +"serjeant3476","O=C(O)CCCCCC(=O)O","InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)","pKa2",5.51,25,"I=0.1(KNO3)","E3bg",,"N32",,,"Heptanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pimelic acid","serjeant",,"A",, +"serjeant3477","CC(C)(CC(=O)O)CC(=O)O","InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa1",3.85,25,"C=0.00125, mixed constants","E3bg","Approximate","B146",,,"pentanedioic acid, 3,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3477","CC(C)(CC(=O)O)CC(=O)O","InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa2",6.45,25,"C=0.00125, mixed constants","E3bg","Approximate","B146",,,"pentanedioic acid, 3,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3477","CC(C)(CC(=O)O)CC(=O)O","InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa1",3.73,25,"C=0.005, I=0.035","O3, R3d","Approximate","J19",,,"pentanedioic acid, 3,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3477","CC(C)(CC(=O)O)CC(=O)O","InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa2",6.71,25,"C=0.005, I=0.035","O3, R3d","Approximate","J19",,,"pentanedioic acid, 3,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3478","CC(C)(C)C(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-7(2,3)4(5(8)9)6(10)11/h4H,1-3H3,(H,8,9)(H,10,11)","pKa1",2.92,25,"C=0.01","E3bg","Uncertain","W40",,,"propanedioic acid, tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3478","CC(C)(C)C(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-7(2,3)4(5(8)9)6(10)11/h4H,1-3H3,(H,8,9)(H,10,11)","pKa2",7.04,25,"C=0.01","E3bg","Uncertain","W40",,,"propanedioic acid, tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa1",2.151,25,"I=0.01","E1ch (with mercury)","Reliable","I28","Thermodynamic quantities are derived from the results"," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa2",7.417,25,"I=0.01","E1ch (with mercury)","Reliable","I28","Thermodynamic quantities are derived from the results"," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa1",1.96,25,"I=0.1(KNO3), concentration constants","E3bg","Uncertain","P78",," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa2",6.98,25,"pk2 is extrapolated value at C=0","E3bg","Approximate","P78",," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa1",2.15,25,"I=0.1(KCl), mixed constants","E3bg","Approximate","M77",," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa2",7.05,25,"I=0.1(KCl), mixed constants","E3bg","Approximate","M77",," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa1",2.21,25,"I=0.1(KCl), mixed constants","E3bg","Approximate","G23",," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa2",7.33,25,"I=0.1(KCl), mixed constants","E3bg","Approximate","G23",," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa1",2.7,25,"I=0.1(KCl), mixed constants","E3bg","Approximate","G23",," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa2",7.74,25,"I=0.1(KCl), mixed constants","E3bg","Approximate","G23",," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa1",2.123,5,"I=0.01","E1ch (with mercury)","Reliable","I28","Thermodynamic quantities are derived from the results"," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa1",2.129,10,"I=0.01","E1ch (with mercury)","Reliable","I28","Thermodynamic quantities are derived from the results"," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa1",2.136,15,"I=0.01","E1ch (with mercury)","Reliable","I28","Thermodynamic quantities are derived from the results"," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa1",2.144,20,"I=0.01","E1ch (with mercury)","Reliable","I28","Thermodynamic quantities are derived from the results"," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa1",2.16,30,"I=0.01","E1ch (with mercury)","Reliable","I28","Thermodynamic quantities are derived from the results"," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa1",2.172,35,"I=0.01","E1ch (with mercury)","Reliable","I28","Thermodynamic quantities are derived from the results"," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa1",2.187,40,"I=0.01","E1ch (with mercury)","Reliable","I28","Thermodynamic quantities are derived from the results"," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa1",2.207,45,"I=0.01","E1ch (with mercury)","Reliable","I28","Thermodynamic quantities are derived from the results"," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa2",7.401,5,"I=0.01","E1ch (with mercury)","Reliable","I28","Thermodynamic quantities are derived from the results"," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa2",7.4,10,"I=0.01","E1ch (with mercury)","Reliable","I28","Thermodynamic quantities are derived from the results"," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa2",7.401,15,"I=0.01","E1ch (with mercury)","Reliable","I28","Thermodynamic quantities are derived from the results"," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa2",7.408,20,"I=0.01","E1ch (with mercury)","Reliable","I28","Thermodynamic quantities are derived from the results"," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa2",7.428,30,"I=0.01","E1ch (with mercury)","Reliable","I28","Thermodynamic quantities are derived from the results"," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa2",7.441,35,"I=0.01","E1ch (with mercury)","Reliable","I28","Thermodynamic quantities are derived from the results"," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa2",7.458,40,"I=0.01","E1ch (with mercury)","Reliable","I28","Thermodynamic quantities are derived from the results"," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3479","CCC(CC)(C(=O)O)C(=O)O","InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","pKa2",7.472,45,"I=0.01","E1ch (with mercury)","Reliable","I28","Thermodynamic quantities are derived from the results"," Other values in D44 L33 and O23","propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3480","CCOC(=O)C(C)(C)C(=O)O","InChI=1S/C7H12O4/c1-4-11-6(10)7(2,3)5(8)9/h4H2,1-3H3,(H,8,9)","pKa1",3.49,25,"mixed constant","E3bg","Uncertain","L33",,,"propanoic acid, 2-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3480","CCOC(=O)C(C)(C)C(=O)O","InChI=1S/C7H12O4/c1-4-11-6(10)7(2,3)5(8)9/h4H2,1-3H3,(H,8,9)","pKa1",3.55,37,"mixed constant","E3bg","Uncertain","L33",,,"propanoic acid, 2-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3481","O=C(O)C1CC(O)C(O)C(O)C1","InChI=1S/C7H12O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3-6,8-10H,1-2H2,(H,11,12)","pKa1",4.39,25,"C=0.0025","E3bg","Approximate","T39",,,"cyclohexanecarboxylic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Dihydroshikimic acid","serjeant",,"A",, +"serjeant3481","O=C(O)C1CC(O)C(O)C(O)C1","InChI=1S/C7H12O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3-6,8-10H,1-2H2,(H,11,12)","pKa1",4.25,25,"I=0.05(KNO3)","E3bg","Approximate","T39",,,"cyclohexanecarboxylic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Dihydroshikimic acid","serjeant",,"A","25 (assumed)", +"serjeant3482","CC(OC(C)(C)C(=O)O)C(=O)O","InChI=1S/C7H12O5/c1-4(5(8)9)12-7(2,3)6(10)11/h4H,1-3H3,(H,8,9)(H,10,11)","pKa1",3.32,25,"C<0.001","E3bg","Uncertain","S93",,,"3-Oxapentanedioic acid, 2,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.5", +"serjeant3483","CCCCC(O)(C(=O)O)C(=O)O","InChI=1S/C7H12O5/c1-2-3-4-7(12,5(8)9)6(10)11/h12H,2-4H2,1H3,(H,8,9)(H,10,11)","pKa1",2.59,,,,,"G37",,,"propanedioic acid, 2-butyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3483","CCCCC(O)(C(=O)O)C(=O)O","InChI=1S/C7H12O5/c1-2-3-4-7(12,5(8)9)6(10)11/h12H,2-4H2,1H3,(H,8,9)(H,10,11)","pKa2",4.75,,,,,"G37",,,"propanedioic acid, 2-butyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3484","O=C(O)C1(O)CC(O)C(O)C(O)C1","InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)","pKa1",3.58,25,"C=0.0025","E3bg","Approximate","T39",,,"cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-","['manual_inconsistent']",1,"Quinic acid","serjeant",,"A",, +"serjeant3484","O=C(O)C1(O)CC(O)C(O)C(O)C1","InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)","pKa1",3.5,25,"I=0.05(KNO3)","E3bg","Approximate","T39",,,"cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-","['manual_inconsistent']",1,"Quinic acid","serjeant",,"A","25 (assumed)", +"serjeant3485","CCCCCCC(=O)O","InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)","pKa1",4.794,10,,"E3bg","Approximate","C54",,,"Heptanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3485","CCCCCCC(=O)O","InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)","pKa1",4.88,40,,"E3bg","Approximate","C54",,,"Heptanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3485","CCCCCCC(=O)O","InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)","pKa1",4.8,25,,"E3bg","Uncertain","C57",,,"Heptanoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3486","CCCCC(C)C(=O)O","InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)","pKa1",5.04,"not_stated","I=0.01(KCl)","E3bg","Uncertain","C21",,,"hexanoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3487","CCCC(C)(C)C(=O)O","InChI=1S/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)","pKa1",5.021,10,,"E3bg","Approximate","C54",,,"pentanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3487","CCCC(C)(C)C(=O)O","InChI=1S/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)","pKa1",4.969,25,,"E3bg","Approximate","C54",,,"pentanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3487","CCCC(C)(C)C(=O)O","InChI=1S/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)","pKa1",5.088,40,,"E3bg","Approximate","C54",,,"pentanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3488","O=C(O)c1c(F)c(F)c(F)c(F)c1F","InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)","pKa1",1.75,25,"C=0.02","E3bg","Approximate","R56",,,"benzoic acid, pentafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3489","O=C(O)c1c(F)c(F)cc(F)c1F","InChI=1S/C7H2F4O2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,(H,12,13)","pKa1",1.87,25,"Low solubility. Estimated from Hammett sigma constants",,,"R56",,,"benzoic acid, 2,3,5,6-tetrafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3490","O=C(O)c1c(F)c(F)c(O)c(F)c1F","InChI=1S/C7H2F4O3/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H,(H,13,14)","pKa1",2.27,25,"C=0.02","E3bg","Approximate","R56",,,"benzoic acid, 2,3,5,6-tetrafluoro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3490","O=C(O)c1c(F)c(F)c(O)c(F)c1F","InChI=1S/C7H2F4O3/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H,(H,13,14)","pKa2",5.17,25,"C=0.02","E3bg","Approximate","R56",,,"benzoic acid, 2,3,5,6-tetrafluoro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3491","O=c1c(Br)cc(Br)cc(Br)c1O","InChI=1S/C7H3Br3O2/c8-3-1-4(9)6(11)7(12)5(10)2-3/h1-2H,(H,11,12)","pKa1",4.27,25,,"E3bg","Uncertain","Y15",,,"2,4,6-Cycloheptatrien-1-one, 3,5,7-tribromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3492","Nc1c(F)c(F)c(C(=O)O)c(F)c1F","InChI=1S/C7H3F4NO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H2,(H,13,14)","pKa1(COOH)",2.17,,"Low solubility. Estimated from OH +stretching frequencies",,"Uncertain","R56",,,"benzoic acid, 4-amino-2,3,5,6-tetrafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3493","O=[N+]([O-])c1cc([N+](=O)[O-])c(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1","InChI=1S/C7H3N5O10/c13-8(14)3-1-4(9(15)16)6(5(2-3)10(17)18)7(11(19)20)12(21)22/h1-2,7H","pKa1",-3.5,20,"C=0.0001 (Ho in solutions)","O6","Uncertain","T58",,,"methane, (2,4,6-trinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3494","O=Cc1cc(Cl)c(O)c(Cl)c1","InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H","pKa1",4.25,25,"C=0.0011","E3bg","Approximate","F18",,,"benzaldehyde, 3,5-dichloro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3495","O=C(O)c1cccc(Cl)c1Cl","InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)","pKa1",2.67,22,"C=0.001","E3bg","Approximate","M60",,,"benzoic acid, 2,3-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3496","O=C(O)c1ccc(Cl)cc1Cl","InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)","pKa1",2.68,25,"C=0.00016-0.00052","C1, R1a, K1a, K2e","Reliable","D40",,,"benzoic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3496","O=C(O)c1ccc(Cl)cc1Cl","InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)","pKa1",2.75,25,"C=0.00005","O5","Approximate","D16",,,"benzoic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3496","O=C(O)c1ccc(Cl)cc1Cl","InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)","pKa1",2.76,25,"C=0.01","E3bg","Approximate","D16",,,"benzoic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3497","O=C(O)c1cc(Cl)ccc1Cl","InChI=1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)","pKa1",2.466,25,"C=0.00015-0.00018","C1, R1a, K1a, K2e","Reliable","D40",,,"benzoic acid, 2,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3498","O=C(O)c1c(Cl)cccc1Cl","InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)","pKa1",1.594,25,"C=0.00039-0.0022","C1, R1a, K1a, K2e","Reliable","D40",,,"benzoic acid, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3498","O=C(O)c1c(Cl)cccc1Cl","InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)","pKa1",1.82,25,"C=0.002","E3bg","Approximate","D16",,,"benzoic acid, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3499","O=C(O)c1ccc(Cl)c(Cl)c1","InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)","pKa1",3.64,25,"C=0.00004, I=0.002-0.0005","O5","Approximate","D16",,,"benzoic acid, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3500","O=C(O)c1cc(Cl)cc(Cl)c1","InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)","pKa1",3.54,22,"C=0.0005","E3bg","Approximate","M60",,,"benzoic acid, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3501","O=c1ccc(Br)cc(Br)c1O","InChI=1S/C7H4Br2O2/c8-4-1-2-6(10)7(11)5(9)3-4/h1-3H,(H,10,11)","pKa1",5.18,25,,"E3bg","Uncertain","Y15",,,"2,4,6-Cycloheptatrien-1-one, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3502","O=c1c(Br)cccc(Br)c1O","InChI=1S/C7H4Br2O2/c8-4-2-1-3-5(9)7(11)6(4)10/h1-3H,(H,10,11)","pKa1",4.68,25,,"E3bg","Uncertain","Y15",,,"2,4,6-Cycloheptatrien-1-one, 3,7-dibromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3503","N#Cc1cc([N+](=O)[O-])ccc1O","InChI=1S/C7H4N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H","pKa1",4.1,30,"I=0.1 (KCl)","O5","Uncertain","C20",,,"benzenecarbonitrile, 2-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 2-cyano-4-nitro","serjeant",,"A",, +"serjeant3504","N#Cc1c(O)cccc1[N+](=O)[O-]","InChI=1S/C7H4N2O3/c8-4-5-6(9(11)12)2-1-3-7(5)10/h1-3,10H","pKa1",5.2,30,"I=0.1(KCl)","O5","Uncertain","C20",,,"benzenecarbonitrile, 2-hydroxy-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 2-cyano-3-nitro","serjeant",,"A",, +"serjeant3505","O=Cc1nc2c(=O)nc[nH]c2[nH]c1=O","InChI=1S/C7H4N4O3/c12-1-3-6(13)11-5-4(10-3)7(14)9-2-8-5/h1-2H,(H2,8,9,11,13,14)","pKa1",5.93,20,"C=0.01","E3bg","Approximate","A22",,,"6-Pteridinecarbaldehyde, 1,4,7,8-tetrahydro-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3505","O=Cc1nc2c(=O)nc[nH]c2[nH]c1=O","InChI=1S/C7H4N4O3/c12-1-3-6(13)11-5-4(10-3)7(14)9-2-8-5/h1-2H,(H2,8,9,11,13,14)","pKa2",9.31,20,"C=0.01","E3bg","Approximate","A22",,,"6-Pteridinecarbaldehyde, 1,4,7,8-tetrahydro-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3506","O=C(O)c1nc2cnc[nH]c-2nc1=O","InChI=1S/C7H4N4O3/c12-6-4(7(13)14)10-3-1-8-2-9-5(3)11-6/h1-2H,(H,13,14)(H,8,9,11,12)","pKa1",1.5,20,"C=0.0001 in 0.01M buffer","O5","Approximate","A39",,,"6-Pteridinecarboxylic acid, 1,7-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3506","O=C(O)c1nc2cnc[nH]c-2nc1=O","InChI=1S/C7H4N4O3/c12-6-4(7(13)14)10-3-1-8-2-9-5(3)11-6/h1-2H,(H,13,14)(H,8,9,11,12)","pKa2",6.73,20,"C=0.0001 in 0.01M buffer","O5","Approximate","A39",,,"6-Pteridinecarboxylic acid, 1,7-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3507","O=C(O)c1cc(Cl)cc(Cl)c1O","InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)","pKa1",2.204,20,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,5-dichloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3507","O=C(O)c1cc(Cl)cc(Cl)c1O","InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)","pKa1",2.166,30,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,5-dichloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3507","O=C(O)c1cc(Cl)cc(Cl)c1O","InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)","pKa1",2.138,40,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,5-dichloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3507","O=C(O)c1cc(Cl)cc(Cl)c1O","InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)","pKa1",2.12,50,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,5-dichloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3508","O=C(O)c1cc(Cl)c(O)c(Cl)c1","InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)","pK(OH)",5.97,25,"C=0.0012, mixed constant","E3bg,R3d","Approximate","F17",,,"benzoic acid, 3,5-dichloro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant3509","O=C(O)c1cc(Br)cc(Br)c1O","InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)","pKa1",2.162,25,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3509","O=C(O)c1cc(Br)cc(Br)c1O","InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)","pKa1",2.178,20,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3509","O=C(O)c1cc(Br)cc(Br)c1O","InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)","pKa1",2.149,30,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3509","O=C(O)c1cc(Br)cc(Br)c1O","InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)","pKa1",2.138,35,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3509","O=C(O)c1cc(Br)cc(Br)c1O","InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)","pKa1",2.13,40,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3509","O=C(O)c1cc(Br)cc(Br)c1O","InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)","pKa1",2.124,45,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3509","O=C(O)c1cc(Br)cc(Br)c1O","InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)","pKa1",2.121,50,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3510","O=C(O)c1cc(I)cc(I)c1O","InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)","pKa1",2.299,25,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-3,5-diiodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3510","O=C(O)c1cc(I)cc(I)c1O","InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)","pKa1",2.288,30,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-3,5-diiodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3510","O=C(O)c1cc(I)cc(I)c1O","InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)","pKa1",2.279,35,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-3,5-diiodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3510","O=C(O)c1cc(I)cc(I)c1O","InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)","pKa1",2.273,40,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-3,5-diiodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3511","O=C(O)c1nc2c(=O)nc[nH]c2[nH]c1=O","InChI=1S/C7H4N4O4/c12-5-2-4(8-1-9-5)11-6(13)3(10-2)7(14)15/h1H,(H,14,15)(H2,8,9,11,12,13)","pKa1","ca. 3",20,"C=0.0013","E3bg","Uncertain","A22",,,"6-Pteridinecarboxylic acid, 1,4,7,8-tetrahydro-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3511","O=C(O)c1nc2c(=O)nc[nH]c2[nH]c1=O","InChI=1S/C7H4N4O4/c12-5-2-4(8-1-9-5)11-6(13)3(10-2)7(14)15/h1H,(H,14,15)(H2,8,9,11,12,13)","pKa2",6.69,20,"C=0.0013","E3bg","Approximate","A22",,,"6-Pteridinecarboxylic acid, 1,4,7,8-tetrahydro-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3511","O=C(O)c1nc2c(=O)nc[nH]c2[nH]c1=O","InChI=1S/C7H4N4O4/c12-5-2-4(8-1-9-5)11-6(13)3(10-2)7(14)15/h1H,(H,14,15)(H2,8,9,11,12,13)","pKa3",10.05,20,"C=0.0013","E3bg","Approximate","A22",,,"6-Pteridinecarboxylic acid, 1,4,7,8-tetrahydro-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3512","O=C(O)c1nc2[nH]cnc(=O)c2[nH]c1=O","InChI=1S/C7H4N4O4/c12-5-2-4(8-1-9-5)10-3(7(14)15)6(13)11-2/h1H,(H,11,13)(H,14,15)(H,8,9,10,12)","pKa1",2.3,,"Conditions not stated","E3bg","Uncertain","P48",,,"7-Pteridinecarboxylic acid, 1,4,5,6-tetrahydro-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3512","O=C(O)c1nc2[nH]cnc(=O)c2[nH]c1=O","InChI=1S/C7H4N4O4/c12-5-2-4(8-1-9-5)10-3(7(14)15)6(13)11-2/h1H,(H,11,13)(H,14,15)(H,8,9,10,12)","pKa2",6.6,,"Conditions not stated","E3bg","Uncertain","P48",,,"7-Pteridinecarboxylic acid, 1,4,5,6-tetrahydro-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3512","O=C(O)c1nc2[nH]cnc(=O)c2[nH]c1=O","InChI=1S/C7H4N4O4/c12-5-2-4(8-1-9-5)10-3(7(14)15)6(13)11-2/h1H,(H,11,13)(H,14,15)(H,8,9,10,12)","pKa3",9.85,,"Conditions not stated","E3bg","Uncertain","P48",,,"7-Pteridinecarboxylic acid, 1,4,5,6-tetrahydro-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3513","O=[N+]([O-])c1cc([N+](=O)[O-])c2cn[nH]c2c1O","InChI=1S/C7H4N4O5/c12-7-5(11(15)16)1-4(10(13)14)3-2-8-9-6(3)7/h1-2,12H,(H,8,9)","pKa1",2.5,25,"C=0.01","E3bg","Approximate","S129",,,"1H-Indazol-7-ol, 4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3514","O=C(O)c1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O","InChI=1S/C7H4N4O5/c12-4-1-3(10-7(16)11-4)9-5(13)2(8-1)6(14)15/h(H,14,15)(H3,9,10,11,12,13,16)","pKa1",2,20,,"E3bg","Uncertain","P44",,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3514","O=C(O)c1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O","InChI=1S/C7H4N4O5/c12-4-1-3(10-7(16)11-4)9-5(13)2(8-1)6(14)15/h(H,14,15)(H3,9,10,11,12,13,16)","pKa2",5.98,20,,"E3bg","Approximate","P44",,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3514","O=C(O)c1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O","InChI=1S/C7H4N4O5/c12-4-1-3(10-7(16)11-4)9-5(13)2(8-1)6(14)15/h(H,14,15)(H3,9,10,11,12,13,16)","pKa3",9.9,20,,"E3bg","Approximate","P44",,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3515","O=C(O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O","InChI=1S/C7H4N4O5/c12-4-1-3(10-7(16)11-4)8-2(6(14)15)5(13)9-1/h(H,9,13)(H,14,15)(H2,8,10,11,12,16)","pKa1",1.7,20,,"E3bg","Uncertain","P45",,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3515","O=C(O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O","InChI=1S/C7H4N4O5/c12-4-1-3(10-7(16)11-4)8-2(6(14)15)5(13)9-1/h(H,9,13)(H,14,15)(H2,8,10,11,12,16)","pKa2",7.2,20,,"E3bg","Approximate","P45",,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3515","O=C(O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O","InChI=1S/C7H4N4O5/c12-4-1-3(10-7(16)11-4)8-2(6(14)15)5(13)9-1/h(H,9,13)(H,14,15)(H2,8,10,11,12,16)","pKa3",9.63,20,,"E3bg","Approximate","P45",,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3516","O=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O","InChI=1S/C7H4N2O6/c10-3-4-1-5(8(12)13)2-6(7(4)11)9(14)15/h1-3,11H","pKa1",2.27,25,"C=0.0002","O5","Approximate","M19",,,"benzaldehyde, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3516","O=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O","InChI=1S/C7H4N2O6/c10-3-4-1-5(8(12)13)2-6(7(4)11)9(14)15/h1-3,11H","pKa1",2.09,25,"I=0.1, mixed constant","O5","Approximate","M19",,,"benzaldehyde, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3517","O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1","InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)","pKa1",2.6,10,"C=0.001","O5","Approximate","G56",,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3517","O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1","InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)","pKa1",2.73,20,"C=0.001","O5","Approximate","G56",,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3517","O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1","InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)","pKa1",2.85,30,"Thermodynamic quantities are derived from these results","O5","Approximate","G56",,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3517","O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1","InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)","pKa1",2.96,40,"Thermodynamic quantities are derived from these results","O5","Approximate","G56",,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3517","O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1","InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)","pKa1",3.07,50,"Thermodynamic quantities are derived from these results","O5","Approximate","G56",,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3517","O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1","InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)","pKa1",2.94,30.3,"C=0.001","O5","Uncertain","G55",,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3518","O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O","InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)","pKa2",7.4,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","B26",,,"benzoic acid, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3518","O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O","InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)","pKa2",7.34,25,"Value calculated from equation relating pK and T. Data given for 10-60 deg. C","O5",,"G57","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3518","O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O","InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)","pKa1",0.45,,"Conditions not stated",,"Uncertain","A9",,,"benzoic acid, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3518","O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O","InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)","pKa2",7.6,,"Conditions not stated",,"Uncertain","A9",,,"benzoic acid, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3518","O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O","InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)","pKa1",0.7,25,"C=0.0016-0.0053","C1","Uncertain","B123",,,"benzoic acid, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3519","O=[N+]([O-])c1ccc(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1","InChI=1S/C7H4N4O8/c12-8(13)4-1-2-5(6(3-4)9(14)15)7(10(16)17)11(18)19/h1-3,7H","pKa1",0.03,20,"C=0.0001 (Ho in HClO4 solutions)","O6","Uncertain","T58",,,"methane, (2,4-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant3520","O=[N+]([O-])c1cccc([N+](=O)[O-])c1C([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C7H4N4O8/c12-8(13)4-2-1-3-5(9(14)15)6(4)7(10(16)17)11(18)19/h1-3,7H","pKa1",-2.7,20,"C=0.0001 (Ho in HClO4 solutions)","O6","Uncertain","T58",,,"methane, (2,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant3521","N#Cc1ccccc1O","InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H","pKa1",6.86,25,"I=0.1(NaClO4), concentration constant","O5","Approximate","D34","Thermodynamic quantities are given",,"benzenecarbonitrile, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 2-cyano","serjeant",,"A",, +"serjeant3521","N#Cc1ccccc1O","InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H","pKa1",6.9,30,"I=0.1 (KCl)","O5","Uncertain","C20",,,"benzenecarbonitrile, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 2-cyano","serjeant",,"A",, +"serjeant3522","N#Cc1cccc(O)c1","InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H","pKa1",8.608,25,"m=0.00007, I=0.02-0.1","O5a","Reliable","F12",,,"benzenecarbonitrile, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol 3-cyano","serjeant",,"A",, +"serjeant3522","N#Cc1cccc(O)c1","InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H","pKa1",8.57,25,"m=0.00007, I=0.02-0.1","O5","Approximate","K40",,,"benzenecarbonitrile, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol 3-cyano","serjeant",,"A",, +"serjeant3522","N#Cc1cccc(O)c1","InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H","pKa1",8.34,25,"I=0.1(NaClO4), concentration constant","O5","Approximate","D34","Thermodynamic quantities are given",,"benzenecarbonitrile, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol 3-cyano","serjeant",,"A",, +"serjeant3523","N#Cc1ccc(O)cc1","InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H","pKa1",7.967,25,"m=0.00007, I=0.02-0.07","O5a","Reliable","F12",,,"benzenecarbonitrile, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol 4-cyano","serjeant",,"A",, +"serjeant3523","N#Cc1ccc(O)cc1","InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H","pKa1",7.97,25,"m=0.00007, I=0.02-0.07","O5","Approximate","K40",,,"benzenecarbonitrile, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol 4-cyano","serjeant",,"A",, +"serjeant3523","N#Cc1ccc(O)cc1","InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H","pKa1",7.85,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","H51",,,"benzenecarbonitrile, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol 4-cyano","serjeant",,"A",, +"serjeant3523","N#Cc1ccc(O)cc1","InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H","pKa1",7.71,25,"I=0.1(NaClO4), concentration constant","O5","Approximate","D34","Thermodynamic quantities are also given",,"benzenecarbonitrile, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol 4-cyano","serjeant",,"A",, +"serjeant3524","O=Cc1cccc(Cl)c1","InChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H","pKa1",13.92,25,"C=0.0001, 1% ethanol pK of hydrate","O7, R4","Approximate","B111",,,"benzaldehyde, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant3525","O=Cc1ccc(Cl)cc1","InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H","pKa1",14.44,25,"C=0.0001, in 1% ethanol pK of hydrate","O7, R4","Uncertain","B111",,,"benzaldehyde, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant3526","Oc1cccc(C(F)(F)F)c1","InChI=1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H","pKa1",8.95,25,"I=0.0017 +Half-neutralised, p-nitrophenol used as calibration standard","E3d","Uncertain","L53",,,"phenol, 3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3527","Oc1ccc(C(F)(F)F)cc1","InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H","pKa1",8.675,25,"I=0.0017 +Half-neutralised, p-nitrophenol used as calibration standard +Compound unstable; results extrapolated to zero time","E3d","Uncertain","L53",,,"phenol, 4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3528","O=c1[nH]c2ccccc2o1","InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)","pKa1",8.9,23,"I=0.5","O5","Uncertain","H59",,,"Benzoxazol-2(3H)-one-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3529","O=[N+]([O-])c1ccc2[nH]cnc2c1","InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)","pKa1",10.84,25,"C=0.0001","O5","Approximate","T21",,,"benzimidazole, 5-nitro-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3530","O=[N+]([O-])c1cccc2[nH]ncc12","InChI=1S/C7H5N3O2/c11-10(12)7-3-1-2-6-5(7)4-8-9-6/h1-4H,(H,8,9)","pKa1",11.57,25,"C=0.0001","O5","Approximate","T21",,,"1H-Indazole, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3531","O=[N+]([O-])c1ccc2[nH]ncc2c1","InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)","pKa1",11.69,25,"C=0.0001","O5","Approximate","T21",,,"1H-Indazole, 5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3532","O=[N+]([O-])c1ccc2cn[nH]c2c1","InChI=1S/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)","pKa1",11.67,25,"C=0.0001","O5","Approximate","T21",,,"1H-Indazole, 6-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3533","O=[N+]([O-])c1cccc2cn[nH]c12","InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)","pKa1",12.48,25,"C=0.0001","O5","Approximate","T21",,,"1H-Indazole, 7-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3534","O=Cc1ccc(O)cc1Cl","InChI=1S/C7H5ClO2/c8-7-3-6(10)2-1-5(7)4-9/h1-4,10H","pKa1",6.6,25,"C=0.0001, I=0.1(NaClO4), concentration constant","O5","Approximate","P74",,,"benzaldehyde, 2-chloro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3535","O=Cc1c(O)cccc1Cl","InChI=1S/C7H5ClO2/c8-6-2-1-3-7(10)5(6)4-9/h1-4,10H","pKa1",8.26,25,"C=0.0001, I=0.1(NaClO4), concentration constant","O5","Approximate","P74",,,"benzaldehyde, 2-chloro-6-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3536","O=Cc1cccc(Cl)c1O","InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-9)7(6)10/h1-4,10H","pKa1",6.61,25,"C=0.0001, I=0.1(NaClO4), concentration constant","O5","Approximate","P74",,,"benzaldehyde, 3-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3537","O=Cc1cc(Cl)ccc1O","InChI=1S/C7H5ClO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H","pKa1",7.41,25,"C=0.0001, I=0.1(NaClO4), concentration constant","O5","Approximate","P74",,,"benzaldehyde, 3-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3538","O=Cc1ccc(Cl)cc1O","InChI=1S/C7H5ClO2/c8-6-2-1-5(4-9)7(10)3-6/h1-4,10H","pKa1",7.18,25,"C=0.0001, I=0.1(NaClO4), concentration constant","O5","Approximate","P74",,,"benzaldehyde, 4-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3539","O=C(O)c1ccccc1Cl","InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)","pKa1",2.9,25,"C=0.0006-0.0029","C2, R1c","Reliable","M58",,,"benzoic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3539","O=C(O)c1ccccc1Cl","InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)","pKa1",3.03,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P25",,,"benzoic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant3539","O=C(O)c1ccccc1Cl","InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)","pKa1",2.91,25,"C=0.001, 1% ethanol","O5","Uncertain","W12",,,"benzoic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant3539","O=C(O)c1ccccc1Cl","InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)","pKa1",3.38,25,"C=0.001, 1% ethanol","O5","Uncertain","W12",,,"benzoic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant3540","O=C(O)c1cccc(Cl)c1","InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)","pKa1",3.839,25,"Value calculated from thermodynamic data given in the reference","O5a","Reliable","B91",,,"benzoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3540","O=C(O)c1cccc(Cl)c1","InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)","pKa1",3.82,25,"C=0.0006, mixed constant","E3bg","Approximate","S115",,,"benzoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3541","O=C(O)c1ccc(Cl)cc1","InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)","pKa1",3.988,25,"Value calculated from thermodynamic data given in the reference","O5a","Reliable","B91",,,"benzoic acid, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3542","O=c1ccc(Cl)ccc1O","InChI=1S/C7H5ClO2/c8-5-1-3-6(9)7(10)4-2-5/h1-4H,(H,9,10)","pKa1",5.62,25,"I=2.0","O5","Approximate","O13",,,"2,4,6-Cycloheptatrien-1-one, 5-chloro-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3543","O=C(O)c1ccccc1Br","InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)","pKa1",2.88,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P25",,,"benzoic acid, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant3544","O=C(O)c1cccc(Br)c1","InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)","pKa1",3.813,25,"Value calculated from thermodynamic data given in the reference","O5a","Reliable","B91",,,"benzoic acid, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3545","O=C(O)c1ccc(Br)cc1","InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)","pKa1",3.963,25,"Value calculated from thermodynamic data given in the reference","O5a","Reliable","B91",,,"benzoic acid, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3546","O=c1ccccc(Br)c1O","InChI=1S/C7H5BrO2/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H,9,10)","pKa1",5.14,25,"I=2.0","O5","Approximate","O15",,,"2,4,6-Cycloheptatrien-1-one, 3-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3546","O=c1ccccc(Br)c1O","InChI=1S/C7H5BrO2/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H,9,10)","pKa1",5.96,25,"I=2.0","E3bg",,"Y15",,,"2,4,6-Cycloheptatrien-1-one, 3-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3547","O=c1cccc(Br)cc1O","InChI=1S/C7H5BrO2/c8-5-2-1-3-6(9)7(10)4-5/h1-4H,(H,9,10)","pKa1",5.72,25,"I=2.0","O5","Approximate","O16",,,"2,4,6-Cycloheptatrien-1-one, 4-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3548","O=c1ccc(Br)ccc1O","InChI=1S/C7H5BrO2/c8-5-1-3-6(9)7(10)4-2-5/h1-4H,(H,9,10)","pKa1",5.54,25,"I=2.0","O5","Approximate","O13",,,"2,4,6-Cycloheptatrien-1-one, 5-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3548","O=c1ccc(Br)ccc1O","InChI=1S/C7H5BrO2/c8-5-1-3-6(9)7(10)4-2-5/h1-4H,(H,9,10)","pKa1",6.32,25,"I=2.0","E3bg","Uncertain","Y15",,,"2,4,6-Cycloheptatrien-1-one, 5-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3549","O=C(O)c1ccccc1I","InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)","pKa1",2.93,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P25",,,"benzoic acid, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant3550","O=C(O)c1ccc(I)cc1","InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)","pKa1",3.997,25,"Value calculated from thermodynamic data given in the reference","O5a","Reliable","B91",,,"benzoic acid, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3550","O=C(O)c1ccc(I)cc1","InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)","pKa1",3.93,25,"C=0.0000176","O1","Approximate","R32",,,"benzoic acid, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3551","O=C(O)c1cccc(F)c1","InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)","pKa1",3.862,25,,"C2, R1a/b","Approximate","F18",,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3551","O=C(O)c1cccc(F)c1","InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)","pKa1",3.776,25,"P=500 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","500 (bar)","A",, +"serjeant3551","O=C(O)c1cccc(F)c1","InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)","pKa1",3.694,25,"P=1000 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","1000 (bar)","A",, +"serjeant3551","O=C(O)c1cccc(F)c1","InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)","pKa1",3.62,25,"P=1500 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","1500 (bar)","A",, +"serjeant3551","O=C(O)c1cccc(F)c1","InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)","pKa1",3.546,25,"P=2000 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2000 (bar)","A",, +"serjeant3551","O=C(O)c1cccc(F)c1","InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)","pKa1",3.477,25,"P=2500 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2500 (bar)","A",, +"serjeant3551","O=C(O)c1cccc(F)c1","InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)","pKa1",3.412,25,"P=3000 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","3000 (bar)","A",, +"serjeant3552","O=C(O)c1ccc(F)cc1","InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)","pKa1",4.153,25,,"C2, R1a/b","Reliable","F18",,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3552","O=C(O)c1ccc(F)cc1","InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)","pKa1",4.061,25,"P=500 (bar)","C2, R1a/b","Reliable","F18",,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","500 (bar)","A",, +"serjeant3552","O=C(O)c1ccc(F)cc1","InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)","pKa1",3.976,25,"P=1000 (bar)","C2, R1a/b","Reliable","F18",,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","1000 (bar)","A",, +"serjeant3552","O=C(O)c1ccc(F)cc1","InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)","pKa1",3.9,25,"P=1500 (bar)","C2, R1a/b","Reliable","F18",,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","1500 (bar)","A",, +"serjeant3552","O=C(O)c1ccc(F)cc1","InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)","pKa1",3.822,25,"P=2000 (bar)","C2, R1a/b","Reliable","F18",,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2000 (bar)","A",, +"serjeant3552","O=C(O)c1ccc(F)cc1","InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)","pKa1",3.753,25,"P=2500 (bar)","C2, R1a/b","Reliable","F18",,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2500 (bar)","A",, +"serjeant3552","O=C(O)c1ccc(F)cc1","InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)","pKa1",3.687,25,"P=3000 (bar)","C2, R1a/b","Reliable","F18",,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","3000 (bar)","A",, +"serjeant3553","O=Cc1cccc([N+](=O)[O-])c1","InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H","pKa1",13.04,25,"C=0.0001, 1% ethanol (pk of hydrate)","O7, R4","Approximate","B111",,,"benzaldehyde, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant3554","O=Cc1ccc([N+](=O)[O-])cc1","InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H","pKa1",12.79,25,"C=0.0001, 1% ethanol +(pK of hydrate)","O7, R4","Approximate","B111",,,"benzaldehyde, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol +(pK" +"serjeant3555","O=C(O)c1c(O)cccc1Cl","InChI=1S/C7H5ClO3/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.63,25,"C=0.0003-0.001","C1","Approximate","B123",,,"benzoic acid, 2-chloro-6-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3556","O=C(O)c1ccc(O)c(Cl)c1","InChI=1S/C7H5ClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)","pK(OH)",7.52,25,"C=0.0001-0.0002, I=0.1, mixed constant","O5","Approximate","S76",,,"benzoic acid, 3-chloro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant3557","O=C(O)c1cc(Cl)ccc1O","InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.65,25,"C=0.01","O5","Approximate","E24",,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3557","O=C(O)c1cc(Cl)ccc1O","InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa2",13,25,"C=0.01","O5","Uncertain","E24",,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3557","O=C(O)c1cc(Cl)ccc1O","InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.8,25,"I=0.1 (KCl), concentration constants","E3bg","Uncertain","A1",,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3557","O=C(O)c1cc(Cl)ccc1O","InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa2",13.05,25,"I=0.1 (KCl), concentration constants","O5","Uncertain","A1",,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3557","O=C(O)c1cc(Cl)ccc1O","InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.676,18,"I=0.1 (KCl), concentration constants","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3557","O=C(O)c1cc(Cl)ccc1O","InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.646,30,"I=0.1 (KCl), concentration constants","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3557","O=C(O)c1cc(Cl)ccc1O","InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.632,40,"I=0.1 (KCl), concentration constants","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3557","O=C(O)c1cc(Cl)ccc1O","InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.627,50,"I=0.1 (KCl), concentration constants","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3557","O=C(O)c1cc(Cl)ccc1O","InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.63,25,"C=0.0003-0.0014","C1","Approximate","B123",,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3557","O=C(O)c1cc(Cl)ccc1O","InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.7,25,"C=0.0003, I=0.01","O5","Approximate","D56",,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3558","O=C(OO)c1ccccc1Cl","InChI=1S/C7H5ClO3/c8-6-4-2-1-3-5(6)7(9)11-10/h1-4,10H","pKa1",6.54,25,,,,"K14",,,"peroxybenzoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3559","O=C(OO)c1cccc(Cl)c1","InChI=1S/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H","pKa1",7.57,25,,,,"K14",,,"peroxybenzoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3560","O=C(OO)c1ccc(Cl)cc1","InChI=1S/C7H5ClO3/c8-6-3-1-5(2-4-6)7(9)11-10/h1-4,10H","pKa1",7.64,25,,,,"K14",,,"peroxybenzoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3561","O=C(O)c1cccc(Br)c1O","InChI=1S/C7H5BrO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.516,20,,"O5, R4","Approximate","G11",,,"benzoic acid, 3-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3561","O=C(O)c1cccc(Br)c1O","InChI=1S/C7H5BrO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.487,30,,"O5, R4","Approximate","G11",,,"benzoic acid, 3-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3561","O=C(O)c1cccc(Br)c1O","InChI=1S/C7H5BrO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.468,40,,"O5, R4","Approximate","G11",,,"benzoic acid, 3-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3561","O=C(O)c1cccc(Br)c1O","InChI=1S/C7H5BrO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.459,50,,"O5, R4","Approximate","G11",,,"benzoic acid, 3-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3562","O=C(O)c1cc(Br)ccc1O","InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.66,25,"C=0.01","O5","Approximate","E24",,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3562","O=C(O)c1cc(Br)ccc1O","InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa2",12.8,25,"C=0.01","O5","Uncertain","E24",,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3562","O=C(O)c1cc(Br)ccc1O","InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.75,25,"I=0.1(KCl), concentration constants","E3bg","Uncertain","A1",,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3562","O=C(O)c1cc(Br)ccc1O","InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa2",12.85,25,"I=0.1(KCl), concentration constants","O5","Uncertain","A1",,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3562","O=C(O)c1cc(Br)ccc1O","InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.627,25,"I=0.1(KCl), concentration constants","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3562","O=C(O)c1cc(Br)ccc1O","InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.61,25,"C=0.0003, I=0.01","O5","Approximate","D56",,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3562","O=C(O)c1cc(Br)ccc1O","InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.61,25,"C=0.0002-0.0013","C1","Approximate","B123",,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3562","O=C(O)c1cc(Br)ccc1O","InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.638,20,"I=0.1(KCl), concentration constants","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3562","O=C(O)c1cc(Br)ccc1O","InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.615,30,"I=0.1(KCl), concentration constants","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3562","O=C(O)c1cc(Br)ccc1O","InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.602,40,"I=0.1(KCl), concentration constants","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3562","O=C(O)c1cc(Br)ccc1O","InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.6,45,"I=0.1(KCl), concentration constants","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3562","O=C(O)c1cc(Br)ccc1O","InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.598,50,"I=0.1(KCl), concentration constants","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3563","O=C(O)c1ccc(Br)cc1O","InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)","pKa1",2.669,25,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3563","O=C(O)c1ccc(Br)cc1O","InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)","pKa1",2.678,20,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3563","O=C(O)c1ccc(Br)cc1O","InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)","pKa1",2.662,30,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3563","O=C(O)c1ccc(Br)cc1O","InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)","pKa1",2.659,35,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3563","O=C(O)c1ccc(Br)cc1O","InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)","pKa1",2.656,40,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3563","O=C(O)c1ccc(Br)cc1O","InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)","pKa1",2.656,45,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3564","O=C1OI(O)c2ccccc21","InChI=1S/C7H5IO3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,10H","pKa1",7.35,23,"Mixed constant","O5","Very uncertain","W42",,,"1,2-Benziodoxol-3(1H)-one, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","23+3", +"serjeant3564","O=C1OI(O)c2ccccc21","InChI=1S/C7H5IO3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,10H","pKaH1",-0.58,23,"In aq.H2SO4, Ho scale","O6","Uncertain","W42",,,"1,2-Benziodoxol-3(1H)-one, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH","23+3 (assumed)","H2SO4" +"serjeant3564","O=C1OI(O)c2ccccc21","InChI=1S/C7H5IO3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,10H","pKaH2",-5.75,23,"In aq.H2SO4, Ho scale","O6","Uncertain","W42",,,"1,2-Benziodoxol-3(1H)-one, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH","23+3 (assumed)","H2SO4" +"serjeant3565","O=C(O)c1cccc(I)c1O","InChI=1S/C7H5IO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.52,25,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3565","O=C(O)c1cccc(I)c1O","InChI=1S/C7H5IO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.536,20,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3565","O=C(O)c1cccc(I)c1O","InChI=1S/C7H5IO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.507,30,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3565","O=C(O)c1cccc(I)c1O","InChI=1S/C7H5IO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.496,35,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3565","O=C(O)c1cccc(I)c1O","InChI=1S/C7H5IO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.488,40,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3565","O=C(O)c1cccc(I)c1O","InChI=1S/C7H5IO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.482,45,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3566","O=C(O)c1ccc(I)cc1O","InChI=1S/C7H5IO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)","pKa1",2.75,25,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3566","O=C(O)c1ccc(I)cc1O","InChI=1S/C7H5IO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)","pKa1",2.761,20,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3566","O=C(O)c1ccc(I)cc1O","InChI=1S/C7H5IO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)","pKa1",2.742,30,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3566","O=C(O)c1ccc(I)cc1O","InChI=1S/C7H5IO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)","pKa1",2.736,35,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3566","O=C(O)c1ccc(I)cc1O","InChI=1S/C7H5IO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)","pKa1",2.733,40,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3566","O=C(O)c1ccc(I)cc1O","InChI=1S/C7H5IO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)","pKa1",2.732,45,,"O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3567","O=C(O)c1cc(I)ccc1O","InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.619,25,"C=0.0003, I=0.01","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3567","O=C(O)c1cc(I)ccc1O","InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.7,25,"C=0.0003, I=0.01","O5","Approximate","D56",,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3567","O=C(O)c1cc(I)ccc1O","InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.632,20,"C=0.0003, I=0.01","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3567","O=C(O)c1cc(I)ccc1O","InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.608,30,"C=0.0003, I=0.01","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3567","O=C(O)c1cc(I)ccc1O","InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.6,35,"C=0.0003, I=0.01","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3567","O=C(O)c1cc(I)ccc1O","InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.594,40,"C=0.0003, I=0.01","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3567","O=C(O)c1cc(I)ccc1O","InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.591,45,"C=0.0003, I=0.01","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3568","O=C(OO)c1ccccc1F","InChI=1S/C7H5FO3/c8-6-4-2-1-3-5(6)7(9)11-10/h1-4,10H","pKa1",6.77,,,"E",,"K15",,,"peroxybenzoic acid, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3569","O=C(OO)c1cccc(F)c1","InChI=1S/C7H5FO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H","pKa1",7.57,,,"E",,"K15",,,"peroxybenzoic acid, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3570","O=C(OO)c1ccc(F)cc1","InChI=1S/C7H5FO3/c8-6-3-1-5(2-4-6)7(9)11-10/h1-4,10H","pKa1",7.76,,,"E",,"K15",,,"peroxybenzoic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3571","O=Cc1cccc([N+](=O)[O-])c1O","InChI=1S/C7H5NO4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H","pKa1",5.41,25,"C=0.0002, I=0.1","O5","Approximate","M19",,,"benzaldehyde, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3571","O=Cc1cccc([N+](=O)[O-])c1O","InChI=1S/C7H5NO4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H","pKa1",5.21,25,"I=0.1, mixed constant","O5","Approximate","M19",,,"benzaldehyde, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3572","O=Cc1cc([N+](=O)[O-])ccc1O","InChI=1S/C7H5NO4/c9-4-5-3-6(8(11)12)1-2-7(5)10/h1-4,10H","pKa1",5.51,25,"C=0.0002, I=0.1","O5","Approximate","M19",,,"benzaldehyde, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3572","O=Cc1cc([N+](=O)[O-])ccc1O","InChI=1S/C7H5NO4/c9-4-5-3-6(8(11)12)1-2-7(5)10/h1-4,10H","pKa1",5.42,25,"I=0.1, mixed constant","O5","Approximate","M19",,,"benzaldehyde, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3573","O=Cc1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C7H5NO4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H","pKa1",6,25,"C=0.00001-0.0001, I=0.1, mixed constant","O5","Approximate","H11",,,"benzaldehyde, 3-hydroxy-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3574","O=C(O)c1ccccc1[N+](=O)[O-]","InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)","pKa1",2.47,20,"C=0.001 (1% ethanol)","E3bg","Approximate","P24, P25",,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"(1% ethanol)" +"serjeant3574","O=C(O)c1ccccc1[N+](=O)[O-]","InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)","pKa1",2.21,25,"C=0.001-0.01","C2, R1a/b","Approximate","C61",,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3574","O=C(O)c1ccccc1[N+](=O)[O-]","InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)","pKa1",2.17,25,"C=0.001-0.01","O5","Uncertain","W12",,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3574","O=C(O)c1ccccc1[N+](=O)[O-]","InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)","pKa1",2.6,25,"C=0.001-0.01","O5","Uncertain","W12",,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"D2O" +"serjeant3574","O=C(O)c1ccccc1[N+](=O)[O-]","InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)","pKa1",2.02,25,"C=0.001-0.01 +P=1010 (atm)","C2, R1a/b","Approximate","C61",,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","1010 (atm)","A",, +"serjeant3574","O=C(O)c1ccccc1[N+](=O)[O-]","InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)","pKa1",1.87,25,"C=0.001-0.01 +P=2010 (atm)","C2, R1a/b","Approximate","C61",,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2010 (atm)","A",, +"serjeant3574","O=C(O)c1ccccc1[N+](=O)[O-]","InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)","pKa1",1.78,25,"C=0.001-0.01 +P=2780 (atm)","C2, R1a/b","Approximate","C61",,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2780 (atm)","A",, +"serjeant3575","O=C(O)c1cccc([N+](=O)[O-])c1","InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.462,25,"Value calculated from thermodynamic data given in the reference","O5a","Reliable","B91",,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3575","O=C(O)c1cccc([N+](=O)[O-])c1","InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.473,25,"Value calculated from thermodynamic data given in the reference","C2, R1a/b","Approximate","F18",,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3575","O=C(O)c1cccc([N+](=O)[O-])c1","InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.51,25,"C=0.0005-0.0098","C2, R1a/b","Approximate","C61",,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3575","O=C(O)c1cccc([N+](=O)[O-])c1","InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.397,25,"Value calculated from thermodynamic data given in the reference +P=500 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","500 (bar)","A",, +"serjeant3575","O=C(O)c1cccc([N+](=O)[O-])c1","InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.328,25,"Value calculated from thermodynamic data given in the reference +P=1000 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","1000 (bar)","A",, +"serjeant3575","O=C(O)c1cccc([N+](=O)[O-])c1","InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.258,25,"Value calculated from thermodynamic data given in the reference +P=1500 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","1500 (bar)","A",, +"serjeant3575","O=C(O)c1cccc([N+](=O)[O-])c1","InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.192,25,"Value calculated from thermodynamic data given in the reference +P=2000 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2000 (bar)","A",, +"serjeant3575","O=C(O)c1cccc([N+](=O)[O-])c1","InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.13,25,"Value calculated from thermodynamic data given in the reference +P=2500 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2500 (bar)","A",, +"serjeant3575","O=C(O)c1cccc([N+](=O)[O-])c1","InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.07,25,"Value calculated from thermodynamic data given in the reference +P=3000 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","3000 (bar)","A",, +"serjeant3575","O=C(O)c1cccc([N+](=O)[O-])c1","InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.35,25,"C=0.0005-0.0098 +P=1010 (atm)","C2, R1a/b","Approximate","C61",,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","1010 (atm)","A",, +"serjeant3575","O=C(O)c1cccc([N+](=O)[O-])c1","InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.22,25,"C=0.0005-0.0098 +P=2010 (atm)","C2, R1a/b","Approximate","C61",,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2010 (atm)","A",, +"serjeant3575","O=C(O)c1cccc([N+](=O)[O-])c1","InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.13,25,"C=0.0005-0.0098 +P=2780 (atm)","C2, R1a/b","Approximate","C61",,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2780 (atm)","A",, +"serjeant3576","O=C(O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.426,25,"Value calculated from thermodynamic data given in the reference","O5a","Reliable","B91",,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3576","O=C(O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.422,25,"Value calculated from thermodynamic data given in the reference","C2, R1a/b","Approximate","F18",,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3576","O=C(O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.48,25,"C=0.0005-0.01","C2, R1a/b","Approximate","C61",,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3576","O=C(O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.347,25,"Value calculated from thermodynamic data given in the reference +P=500 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","500 (bar)","A",, +"serjeant3576","O=C(O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.275,25,"Value calculated from thermodynamic data given in the reference +P=1000 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","1000 (bar)","A",, +"serjeant3576","O=C(O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.209,25,"Value calculated from thermodynamic data given in the reference +P=1500 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","1500 (bar)","A",, +"serjeant3576","O=C(O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.142,25,"Value calculated from thermodynamic data given in the reference +P=2000 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2000 (bar)","A",, +"serjeant3576","O=C(O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.081,25,"Value calculated from thermodynamic data given in the reference +P=2500 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2500 (bar)","A",, +"serjeant3576","O=C(O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.022,25,"Value calculated from thermodynamic data given in the reference +P=3000 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","3000 (bar)","A",, +"serjeant3576","O=C(O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.32,25,"C=0.0005-0.01 +P=1010 (atm)","C2, R1a/b","Approximate","C61",,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","1010 (atm)","A",, +"serjeant3576","O=C(O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.2,25,"C=0.0005-0.01 +P=2010 (atm)","C2, R1a/b","Approximate","C61",,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2010 (atm)","A",, +"serjeant3576","O=C(O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)","pKa1",3.09,25,"C=0.0005-0.01 +P=2780 (atm)","C2, R1a/b","Approximate","C61",,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2780 (atm)","A",, +"serjeant3577","O=c1ccc([N+](=O)[O-])ccc1O","InChI=1S/C7H5NO4/c9-6-3-1-5(8(11)12)2-4-7(6)10/h1-4H,(H,9,10)","pKa1",3.21,25,"I=0.1","O5",,"O10",,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3577","O=c1ccc([N+](=O)[O-])ccc1O","InChI=1S/C7H5NO4/c9-6-3-1-5(8(11)12)2-4-7(6)10/h1-4H,(H,9,10)","pKa1",2.64,25,"I=2.0","O5","Approximate","O13",,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3578","O=C(O)c1cccnc1C(=O)O","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKaH1",2.43,25,"C=0.01, I=0.1(NaClO4), mixed constants","E3bg","Approximate","D61",,,"2,3-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Quinolinic acid","serjeant",,"AH",, +"serjeant3578","O=C(O)c1cccnc1C(=O)O","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKa1",4.78,25,"C=0.01, I=0.1(NaClO4), mixed constants","E3bg","Approximate","D61",,,"2,3-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Quinolinic acid","serjeant",,"A",, +"serjeant3578","O=C(O)c1cccnc1C(=O)O","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKaH1",2.36,25,"I=0.1(KNO3), mixed constants","E3bg","Approximate","Y11",,,"2,3-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Quinolinic acid","serjeant",,"AH",, +"serjeant3578","O=C(O)c1cccnc1C(=O)O","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKa1",4.72,25,"I=0.1(KNO3), mixed constants","E3bg","Approximate","Y11",,,"2,3-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Quinolinic acid","serjeant",,"A",, +"serjeant3579","O=C(O)c1ccnc(C(=O)O)c1","InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKa1",2.23,25,"I=0.1(KNO3)","E3bg","Approximate","Y11",,,"2,4-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Lutidinic acid","serjeant",,"A",, +"serjeant3579","O=C(O)c1ccnc(C(=O)O)c1","InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKa2",4.79,25,"I=0.1(KNO3)","E3bg","Approximate","Y11",,,"2,4-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Lutidinic acid","serjeant",,"A",, +"serjeant3581","O=C(O)c1cccc(C(=O)O)n1","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKaH1",2.16,30,"I=0.1 (KCl), mixed constants","E3bg","Approximate","T32",,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"Dipicolinio acid","serjeant",,"AH",, +"serjeant3581","O=C(O)c1cccc(C(=O)O)n1","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKa1",4.76,30,"I=0.1 (KCl), mixed constants","E3bg","Approximate","T32",,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"Dipicolinio acid","serjeant",,"A",, +"serjeant3581","O=C(O)c1cccc(C(=O)O)n1","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKaH1",2.24,25,"I=0.1","E3bg","Approximate","B62",,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"Dipicolinio acid","serjeant",,"AH",, +"serjeant3581","O=C(O)c1cccc(C(=O)O)n1","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKa1",4.67,25,"I=0.1","E3bg","Approximate","B62",,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"Dipicolinio acid","serjeant",,"A",, +"serjeant3581","O=C(O)c1cccc(C(=O)O)n1","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKaH1",2.09,25,"I=0.5(NaClO4), concentration constants","E3bg","Approximate","N13",,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"Dipicolinio acid","serjeant",,"AH",, +"serjeant3581","O=C(O)c1cccc(C(=O)O)n1","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKa1",4.53,25,"I=0.5(NaClO4), concentration constants","E3bg","Approximate","N13",,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"Dipicolinio acid","serjeant",,"A",, +"serjeant3582","O=C(O)c1ccncc1C(=O)O","InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKaH1",1.5,25,"I=0.1 (KCl), mixed constants","O5","Approximate","F35a",,,"3,4-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant3582","O=C(O)c1ccncc1C(=O)O","InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKa1",2.95,25,"I=0.1 (KCl), mixed constants","E3bg","Approximate","F35a",,,"3,4-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3582","O=C(O)c1ccncc1C(=O)O","InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)","pKa2",5.07,25,"I=0.1 (KCl), mixed constants","E3bg","Approximate","F35a",,,"3,4-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3583","O=C(O)c1cccc([N+](=O)[O-])c1O","InChI=1S/C7H5NO5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)","pKa1",2.3,25,"I=0.1(KCl), concentration constants","E3bg","Uncertain","A1",,,"benzoic acid, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3583","O=C(O)c1cccc([N+](=O)[O-])c1O","InChI=1S/C7H5NO5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)","pKa2",10.35,25,"I=0.1(KCl), concentration constants","E3bg","Uncertain","A1",,,"benzoic acid, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3583","O=C(O)c1cccc([N+](=O)[O-])c1O","InChI=1S/C7H5NO5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)","pKa2",10.3,25,"I=0.1(KCl), concentration constants","O5","Uncertain","A1",,,"benzoic acid, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3583","O=C(O)c1cccc([N+](=O)[O-])c1O","InChI=1S/C7H5NO5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)","pKa1",1.87,25,"C=0.0005-0.0043","C2","Approximate","B123",,,"benzoic acid, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3583","O=C(O)c1cccc([N+](=O)[O-])c1O","InChI=1S/C7H5NO5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)","pKa2",10.33,25,"C=0.0002","O5","Approximate","E25",,,"benzoic acid, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3584","O=C(O)c1ccc([N+](=O)[O-])cc1O","InChI=1S/C7H5NO5/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.23,25,"C=0.0007-0.0024","C1","Approximate","B123",,,"benzoic acid, 2-hydroxy-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3584","O=C(O)c1ccc([N+](=O)[O-])cc1O","InChI=1S/C7H5NO5/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.31,25,"C=0.00008, I=0.01","O5","Approximate","D56",,,"benzoic acid, 2-hydroxy-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3584","O=C(O)c1ccc([N+](=O)[O-])cc1O","InChI=1S/C7H5NO5/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.63,,"Conditions not stated","E3bg","Uncertain","V3",,,"benzoic acid, 2-hydroxy-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3585","O=C(O)c1cc([N+](=O)[O-])ccc1O","InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.12,25,"C=0.0008-0.0036","C1","Approximate","B123",,,"benzoic acid, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3585","O=C(O)c1cc([N+](=O)[O-])ccc1O","InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.32,25,"C=0.00009, I=0.01","O5","Approximate","D56",,,"benzoic acid, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3585","O=C(O)c1cc([N+](=O)[O-])ccc1O","InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)","pKa2",10.34,25,"C=0.00005","O5","Approximate","E24",,,"benzoic acid, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3585","O=C(O)c1cc([N+](=O)[O-])ccc1O","InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.1,25,"I=0.1(KCl), concentration constants","E3bg","Uncertain","A1",,,"benzoic acid, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3585","O=C(O)c1cc([N+](=O)[O-])ccc1O","InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)","pKa2",10.6,25,"I=0.1(KCl), concentration constants","E3bg","Uncertain","A1",,,"benzoic acid, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3586","O=C(O)c1c(O)cccc1[N+](=O)[O-]","InChI=1S/C7H5NO5/c9-5-3-1-2-4(8(12)13)6(5)7(10)11/h1-3,9H,(H,10,11)","pKa1",2.24,25,"C=0.00035-0.0032","C1","Approximate","B123",,,"benzoic acid, 2-hydroxy-6-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3587","O=C(O)c1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C7H5NO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)","pKa2",6.41,25,"C=0.0002, I=0.5, mixed constant","O5","Approximate","R15",,,"benzoic acid, 4-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3588","O=C(O)c1cc(=O)cc(C(=O)O)[nH]1","InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)","pKaH1",1.4,20,"C=0.0017, I=0.1 (NaNO3), mixed constants","E3bg","Uncertain","A52",,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Chelidamic acid","serjeant",,"AH",, +"serjeant3588","O=C(O)c1cc(=O)cc(C(=O)O)[nH]1","InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)","pKa1",3.11,20,"C=0.0017, I=0.1 (NaNO3), mixed constants","E3bg","Approximate","A52",,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Chelidamic acid","serjeant",,"A","20 (assumed)", +"serjeant3588","O=C(O)c1cc(=O)cc(C(=O)O)[nH]1","InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)","pKa2",10.88,20,"C=0.0017, I=0.1 (NaNO3), mixed constants","E3bg","Approximate","A52",,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Chelidamic acid","serjeant",,"A","20 (assumed)", +"serjeant3588","O=C(O)c1cc(=O)cc(C(=O)O)[nH]1","InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)","pKa1",3.2,25,"I=0.11(NaClO4), mixed constants","O5","Uncertain","B1",,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Chelidamic acid","serjeant",,"A",, +"serjeant3588","O=C(O)c1cc(=O)cc(C(=O)O)[nH]1","InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)","pKa2",10.8,25,"I=0.11(NaClO4), mixed constants","O5","Uncertain","B1",,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Chelidamic acid","serjeant",,"A",, +"serjeant3588","O=C(O)c1cc(=O)cc(C(=O)O)[nH]1","InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)","pKa1",3.47,25,"I=0.005-0.01","E3bg","Uncertain","B1",,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Chelidamic acid","serjeant",,"A","25 (assumed)", +"serjeant3588","O=C(O)c1cc(=O)cc(C(=O)O)[nH]1","InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)","pKa2",11.4,25,"I=0.005-0.01","E3bg","Uncertain","B1",,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Chelidamic acid","serjeant",,"A","25 (assumed)", +"serjeant3588","O=C(O)c1cc(=O)cc(C(=O)O)[nH]1","InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)","pKaH1","<2",25,"I=0.005-0.01","E3bg","Uncertain","B1",,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Chelidamic acid","serjeant",,"AH","25 (assumed)", +"serjeant3589","O=[N+]([O-])c1ccccc1C([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C7H5N3O6/c11-8(12)6-4-2-1-3-5(6)7(9(13)14)10(15)16/h1-4,7H","pKa1",0.98,20,"C=0.0001 (Ho in HClO4 solutions)","O6","Uncertain","T58",,,"methane, (2-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant3590","Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]","InChI=1S/C7H5N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,11H,1H3","pKa1",0.81,25,"C=0.00005","O5","Approximate","D19",,,"phenol, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3590","Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]","InChI=1S/C7H5N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,11H,1H3","pKa1","not_stated",,"C=0.003, I=0.5(NaClO4)","O5","Uncertain","P16",,,"phenol, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3591","Cc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]","InChI=1S/C7H5N3O8/c1-2-3(8(13)14)6(11)5(10(17)18)7(12)4(2)9(15)16/h11-12H,1H3","pKa1",1.17,"not_stated","C=0.003, I=0.5(NaClO4)","O5","Uncertain","P16",,,"1,3-Benzenediol, 5-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3591","Cc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]","InChI=1S/C7H5N3O8/c1-2-3(8(13)14)6(11)5(10(17)18)7(12)4(2)9(15)16/h11-12H,1H3","pKa2",5.04,"not_stated","C=0.003, I=0.5(NaClO4)","O5","Uncertain","P16",,,"1,3-Benzenediol, 5-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3592","COc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]","InChI=1S/C7H5N3O8/c1-18-7-4(9(14)15)2-3(8(12)13)6(11)5(7)10(16)17/h2,11H,1H3","pKa1",0.37,"not_stated","C=0.003, I=0.5(NaClO4)","O6","Uncertain","P16",,,"phenol, 3-methoxy-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3593","O=c1[nH]c2ccccc2s1","InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)","pKa1",6.93,20,,"DIS","Uncertain","N18",,,"Benzthiazol-2(3H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20+1", +"serjeant3594","Oc1ccc2[nH]ncc2c1","InChI=1S/C7H6N2O/c10-6-1-2-7-5(3-6)4-8-9-7/h1-4,10H,(H,8,9)","pKa1",10.05,25,"C=0.01","E3bg","Approximate","S129",,,"1H-Indazol-5-ol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3595","Oc1cccc2cn[nH]c12","InChI=1S/C7H6N2O/c10-6-3-1-2-5-4-8-9-7(5)6/h1-4,10H,(H,8,9)","pKa1",8.6,25,"C=0.01","E3bg","Approximate","S129",,,"1H-Indazol-7-ol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3596","O=c1cccc2[nH][nH]cc1-2","InChI=1S/C7H6N2O/c10-7-3-1-2-6-5(7)4-8-9-6/h1-4,8-9H","pKa1",8.65,25,"C=0.01","E3bg","Approximate","S129",,,"1H-Indazol-4(2H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3597","O=c1ccc2c[nH][nH]c-2c1","InChI=1S/C7H6N2O/c10-6-2-1-5-4-8-9-7(5)3-6/h1-4,8-9H","pKa1",9.35,25,"C=0.01","E3bg","Approximate","S129",,,"1H-Indazol-6(2H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3598","Cc1nc(=O)[nH]c2nccnc12","InChI=1S/C7H6N4O/c1-4-5-6(9-3-2-8-5)11-7(12)10-4/h2-3H,1H3,(H,9,10,11,12)","pKa1(hydrated)",10.85,20,"(hydrated), C=0.001","E3bg","Uncertain","A27",,,"pteridin-2(1H)-one, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3598","Cc1nc(=O)[nH]c2nccnc12","InChI=1S/C7H6N4O/c1-4-5-6(9-3-2-8-5)11-7(12)10-4/h2-3H,1H3,(H,9,10,11,12)","pKa1(anhydrous)",8.2,20,"(anhydrous), rapid titration","E3bg","Uncertain","A27",,,"pteridin-2(1H)-one, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3598","Cc1nc(=O)[nH]c2nccnc12","InChI=1S/C7H6N4O/c1-4-5-6(9-3-2-8-5)11-7(12)10-4/h2-3H,1H3,(H,9,10,11,12)","pKa1",9,,"Equilibrium value of two forms +The anhydrous form is the stable form",,"Approximate","I5",,,"pteridin-2(1H)-one, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3599","Cc1cnc2cnc(=O)[nH]c2n1","InChI=1S/C7H6N4O/c1-4-2-8-5-3-9-7(12)11-6(5)10-4/h2-3H,1H3,(H,9,10,11,12)","pK(anhydrous)",8.07,20,"""Anhydrous"" species","E3bg","Approximate","I5",,,"pteridin-2(1H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant3599","Cc1cnc2cnc(=O)[nH]c2n1","InChI=1S/C7H6N4O/c1-4-2-8-5-3-9-7(12)11-6(5)10-4/h2-3H,1H3,(H,9,10,11,12)","pKa1",9.6,20,"Equilibrium pK partial covalent hydration","E3bg","Approximate","I5",,,"pteridin-2(1H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3599","Cc1cnc2cnc(=O)[nH]c2n1","InChI=1S/C7H6N4O/c1-4-2-8-5-3-9-7(12)11-6(5)10-4/h2-3H,1H3,(H,9,10,11,12)","pKa1",10.85,20,"Covalently hydrated species","E3bg","Approximate","I5",,,"pteridin-2(1H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3600","Cc1cnc2[nH]cnc(=O)c2n1","InChI=1S/C7H6N4O/c1-4-2-8-6-5(11-4)7(12)10-3-9-6/h2-3H,1H3,(H,8,9,10,12)","pKa1",8.19,20,"C=0.01","E3bg","Approximate","A25",,,"pteridin-4(1H)-one, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3601","Cc1cnc2c(=O)nc[nH]c2n1","InChI=1S/C7H6N4O/c1-4-2-8-5-6(11-4)9-3-10-7(5)12/h2-3H,1H3,(H,9,10,11,12)","pKa1",8.09,20,"C=0.01","E3bg","Approximate","A25",,,"pteridin-4(1H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3602","Cc1nc2cnc[nH]c-2nc1=O","InChI=1S/C7H6N4O/c1-4-7(12)11-6-5(10-4)2-8-3-9-6/h2-3H,1H3,(H,8,9,11,12)","pKa1",6.97,20,"C=0.02","E3bg","Approximate","A38",,,"pteridin-7(1H)-one, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3603","Cc1cc(Cl)cc(Cl)c1O","InChI=1S/C7H6Cl2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3","pKa1",8.14,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol","O5","Approximate","S124",,,"phenol, 2,4-dichloro-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant3604","Cc1cc(Cl)c(O)c(Cl)c1","InChI=1S/C7H6Cl2O/c1-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3","pKa1",7.19,25,"C=0.0012","E3bg","Approximate","F17",,,"phenol, 2,6-dichloro-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3605","O=c1cccccc1S","InChI=1S/C7H6OS/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)","pKa1",5.9,25,,"E3bg","Uncertain","Y16",,,"2,4,6-Cycloheptatrien-1-one, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3607","O=C(C=NO)c1cccnc1","InChI=1S/C7H6N2O2/c10-7(5-9-11)6-2-1-3-8-4-6/h1-5,11H","pKa1",7.8,"not_stated","C=0.04","E3bg","Uncertain","W36",,,"ethanal oxime, 2-oxo-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pyridine, 3-hydroxyiminoacetyl","serjeant",,"A",, +"serjeant3608","O=C(C=NO)c1ccncc1","InChI=1S/C7H6N2O2/c10-7(5-9-11)6-1-3-8-4-2-6/h1-5,11H","pKa1",7.8,"not_stated","C=0.04","E3bg","Uncertain","W36",,,"ethanal oxime, 2-oxo-2-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pyridine, 4-hydroxyiminoacetyl","serjeant",,"A",, +"serjeant3609","Cn1c(=O)[nH]c(=O)c2nccnc21","InChI=1S/C7H6N4O2/c1-11-5-4(8-2-3-9-5)6(12)10-7(11)13/h2-3H,1H3,(H,10,12,13)","pKa1",8.57,20,"C=0.005","E3bg","Approximate","B135",,,"pteridine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3609","Cn1c(=O)[nH]c(=O)c2nccnc21","InChI=1S/C7H6N4O2/c1-11-5-4(8-2-3-9-5)6(12)10-7(11)13/h2-3H,1H3,(H,10,12,13)","pKa1",8.45,20,"C=0.0001","E3bg","Approximate","P41",,,"pteridine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3610","Cn1c(=O)[nH]c2nccnc2c1=O","InChI=1S/C7H6N4O2/c1-11-6(12)4-5(10-7(11)13)9-3-2-8-4/h2-3H,1H3,(H,9,10,13)","pKa1",8,20,"C=0.001","E3bg","Approximate","P41",,,"pteridine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3610","Cn1c(=O)[nH]c2nccnc2c1=O","InChI=1S/C7H6N4O2/c1-11-6(12)4-5(10-7(11)13)9-3-2-8-4/h2-3H,1H3,(H,9,10,13)","pKa1",8,20,"C=0.001","E3bg","Uncertain","B135",,,"pteridine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3611","Cc1[nH]c(=O)[nH]c2nc(=O)cnc1-2","InChI=1S/C7H6N4O2/c1-3-5-6(11-7(13)9-3)10-4(12)2-8-5/h2H,1H3,(H2,9,10,11,12,13)","pKa1",6.31,20,"C=0.00004 in 0.01M buffer","O5","Approximate","J4",,,"pteridine-2,7(1H,3H)-dione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3612","Cn1cnc2ncc(=O)[nH]c2c1=O","InChI=1S/C7H6N4O2/c1-11-3-9-6-5(7(11)13)10-4(12)2-8-6/h2-3H,1H3,(H,10,12)","pKa1",6.26,20,"C=0.001 +Probably an equilibrium pK involving hydrated and anhydrous species","E3bg","Approximate","P48",,,"pteridine-4,6(3H,5H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3613","Cn1cnc2[nH]c(=O)cnc2c1=O","InChI=1S/C7H6N4O2/c1-11-3-9-6-5(7(11)13)8-2-4(12)10-6/h2-3H,1H3,(H,10,12)","pKa1",6.19,20,"C=0.001","E3bg","Approximate","P48",,,"pteridine-4,7(3H,8H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3614","Cc1nc2c(=O)[nH]cnc2[nH]c1=O","InChI=1S/C7H6N4O2/c1-3-6(12)11-5-4(10-3)7(13)9-2-8-5/h2H,1H3,(H2,8,9,11,12,13)","pKa1",6.82,20,"C=0.0013","E3bg","Approximate","A22",,,"pteridine-4,7(3H,8H)-dione, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3614","Cc1nc2c(=O)[nH]cnc2[nH]c1=O","InChI=1S/C7H6N4O2/c1-3-6(12)11-5-4(10-3)7(13)9-2-8-5/h2H,1H3,(H2,8,9,11,12,13)","pKa2",10.02,20,"C=0.0013","E3bg","Uncertain","A22",,,"pteridine-4,7(3H,8H)-dione, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3615","Cc1nc[nH]c2nc(=O)c(=O)[nH]c1-2","InChI=1S/C7H6N4O2/c1-3-4-5(9-2-8-3)11-7(13)6(12)10-4/h2H,1H3,(H,10,12)(H,8,9,11,13)","pKa1",7.12,,"C=0.0025","E3bg","Uncertain","A42",,,"pteridine-6,7(1H,5H)-dione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3615","Cc1nc[nH]c2nc(=O)c(=O)[nH]c1-2","InChI=1S/C7H6N4O2/c1-3-4-5(9-2-8-3)11-7(13)6(12)10-4/h2H,1H3,(H,10,12)(H,8,9,11,13)","pKa2",10.17,,"C=0.0025","E3bg","Uncertain","A42",,,"pteridine-6,7(1H,5H)-dione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3616","Cn1cc(O)nc2c(=O)ncnc1-2","InChI=1S/C7H6N4O2/c1-11-2-4(12)10-5-6(11)8-3-9-7(5)13/h2-3,12H,1H3","pKa1",8.67,20,"C=0.005","E3bg","Approximate","J4",,,"pteridin-4(8H)-one, 6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3617","Cn1c(=O)c(O)nc2ncncc21","InChI=1S/C7H6N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3H,1H3,(H,8,9,10,12)","pKa1",7.02,20,"C=0.01","E3bg","Approximate","B140",,,"pteridin-6(5H)-one, 7-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3618","O=C(O)c1ccccc1S","InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)","pKa1",3.54,,"I=0.3","O",,"T10",,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3618","O=C(O)c1ccccc1S","InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)","pKa2",8.6,,"I=0.3","O",,"T10",,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3618","O=C(O)c1ccccc1S","InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)","pKa2",8.88,25,"C=0.00007 +Thermodynamic quantity is given","O5","Approximate","I20",,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3618","O=C(O)c1ccccc1S","InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)","pKa2",8.2,27,"C=0.00007 +Thermodynamic quantity is given","O5","Approximate","D9",,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3618","O=C(O)c1ccccc1S","InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)","pKa2",7.79,35,"C=0.00007 +Thermodynamic quantity is given","O5","Approximate","F13",,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3618","O=C(O)c1ccccc1S","InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)","pKa2",8.4,,"Conditions not stated","E3bg","Uncertain","S25",,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3619","O=C(O)c1cccc(S)c1","InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)","pKa2",6.32,20,,"E3bg","Approximate","D9",,,"benzoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3619","O=C(O)c1cccc(S)c1","InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)","pKa1",6.2,30,,"E3bg","Approximate","D9",,,"benzoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3619","O=C(O)c1cccc(S)c1","InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)","pKa1",6.15,28,,"O5","Approximate","D9",,,"benzoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3620","O=C(O)c1ccc(S)cc1","InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)","pKa2",5.9,25,,"O5","Approximate","D9",,,"benzoic acid, 4-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3620","O=C(O)c1ccc(S)cc1","InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)","pKa2",5.8,25,"C=0.00007","O5","Approximate","I20",,,"benzoic acid, 4-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3620","O=C(O)c1ccc(S)cc1","InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)","pKa2",5.86,35,"C=0.00007","O5","Approximate","F13",,,"benzoic acid, 4-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3621","Cn1c(=O)[nH]c(=O)c2[nH]c(=O)cnc21","InChI=1S/C7H6N4O3/c1-11-5-4(6(13)10-7(11)14)9-3(12)2-8-5/h2H,1H3,(H,9,12)(H,10,13,14)","pKa1",5.62,20,,"E3bg","Approximate","P43",,,"pteridine-2,4,6(1H,3H,5H)-trione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3621","Cn1c(=O)[nH]c(=O)c2[nH]c(=O)cnc21","InChI=1S/C7H6N4O3/c1-11-5-4(6(13)10-7(11)14)9-3(12)2-8-5/h2H,1H3,(H,9,12)(H,10,13,14)","pKa2",9.85,20,,"E3bg","Approximate","P43",,,"pteridine-2,4,6(1H,3H,5H)-trione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3624","Cn1c(=O)[nH]c(=O)c2ncc(=O)[nH]c21","InChI=1S/C7H6N4O3/c1-11-5-4(6(13)10-7(11)14)8-2-3(12)9-5/h2H,1H3,(H,9,12)(H,10,13,14)","pKa1",3.31,20,"C=0.001","E3bg","Approximate","P42",,,"pteridine-2,4,7(1H,3H,8H)-trione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3624","Cn1c(=O)[nH]c(=O)c2ncc(=O)[nH]c21","InChI=1S/C7H6N4O3/c1-11-5-4(6(13)10-7(11)14)8-2-3(12)9-5/h2H,1H3,(H,9,12)(H,10,13,14)","pKa2",10.51,20,"C=0.001","E3bg","Approximate","P42",,,"pteridine-2,4,7(1H,3H,8H)-trione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3624a","Cn1c(=O)[nH]c2[nH]c(=O)cnc2c1=O","InChI=1S/C7H6N4O3/c1-11-6(13)4-5(10-7(11)14)9-3(12)2-8-4/h2H,1H3,(H2,9,10,12,14)","pKa1",3.6,20,"C=0.001","E3bg","Approximate","P42",,,"pteridine-2,4,7(1H,3H,8H)-trione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3624a","Cn1c(=O)[nH]c2[nH]c(=O)cnc2c1=O","InChI=1S/C7H6N4O3/c1-11-6(13)4-5(10-7(11)14)9-3(12)2-8-4/h2H,1H3,(H2,9,10,12,14)","pKa2",10.26,20,"C=0.001","E3bg","Approximate","P42",,,"pteridine-2,4,7(1H,3H,8H)-trione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3625","Cc1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O","InChI=1S/C7H6N4O3/c1-2-5(12)9-4-3(8-2)6(13)11-7(14)10-4/h1H3,(H3,9,10,11,12,13,14)","pKa1",4.13,20,,"E3bg","Approximate","P42",,,"pteridine-2,4,7(1H,3H,8H)-trione, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3625","Cc1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O","InChI=1S/C7H6N4O3/c1-2-5(12)9-4-3(8-2)6(13)11-7(14)10-4/h1H3,(H3,9,10,11,12,13,14)","pKa2",10.09,20,,"E3bg","Approximate","P42",,,"pteridine-2,4,7(1H,3H,8H)-trione, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3626","Cn1c(=O)cnc2c(=O)[nH]c(=O)[nH]c21","InChI=1S/C7H6N4O3/c1-11-3(12)2-8-4-5(11)9-7(14)10-6(4)13/h2H,1H3,(H2,9,10,13,14)","pKa1",11.7,20,,"E3bg","Uncertain","P42",,,"pteridine-2,4,7(1H,3H,8H)-trione, 8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3627","O=C(NO)c1ccccc1[N+](=O)[O-]","InChI=1S/C7H6N2O4/c10-7(8-11)5-3-1-2-4-6(5)9(12)13/h1-4,11H,(H,8,10)","pKaH1",1.45,20,"C=0.0025, I=1.0(KNO3), mixed constants","E3bg","Uncertain","D64",,,"benzohydroxamic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3627","O=C(NO)c1ccccc1[N+](=O)[O-]","InChI=1S/C7H6N2O4/c10-7(8-11)5-3-1-2-4-6(5)9(12)13/h1-4,11H,(H,8,10)","pKa1",7.05,20,"C=0.0025, I=1.0(KNO3), mixed constants","E3bg","Uncertain","D64",,,"benzohydroxamic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3627","O=C(NO)c1ccccc1[N+](=O)[O-]","InChI=1S/C7H6N2O4/c10-7(8-11)5-3-1-2-4-6(5)9(12)13/h1-4,11H,(H,8,10)","pKa1",8.2,30,"C=0.0025, I=1.0(KNO3), mixed constants","E3bg","Uncertain","S117",,,"benzohydroxamic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3628","O=C(NO)c1cccc([N+](=O)[O-])c1","InChI=1S/C7H6N2O4/c10-7(8-11)5-2-1-3-6(4-5)9(12)13/h1-4,11H,(H,8,10)","pKaH1",1.85,20,"C=0.0025, I=1.0(KNO3), mixed constants","E3bg","Uncertain","D64",,,"benzohydroxamic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH","20+1", +"serjeant3628","O=C(NO)c1cccc([N+](=O)[O-])c1","InChI=1S/C7H6N2O4/c10-7(8-11)5-2-1-3-6(4-5)9(12)13/h1-4,11H,(H,8,10)","pKa1",8.4,20,"C=0.0025, I=1.0(KNO3), mixed constants","E3bg","Uncertain","D64",,,"benzohydroxamic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20+1", +"serjeant3629","O=C(NO)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H6N2O4/c10-7(8-11)5-1-3-6(4-2-5)9(12)13/h1-4,11H,(H,8,10)","pKaH1",1.8,20,"C=0.0025, I=1.0(KNO3), mixed constants","E3bg","Uncertain","D64",,,"benzohydroxamic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3629","O=C(NO)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H6N2O4/c10-7(8-11)5-1-3-6(4-2-5)9(12)13/h1-4,11H,(H,8,10)","pKa1",8.35,20,"C=0.0025, I=1.0(KNO3), mixed constants","E3bg","Uncertain","D64",,,"benzohydroxamic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3629","O=C(NO)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H6N2O4/c10-7(8-11)5-1-3-6(4-2-5)9(12)13/h1-4,11H,(H,8,10)","pKa1",8.12,25,"C=0.01 (?) (Possible error in detail given)","E3bg","Uncertain","A10",,,"benzohydroxamic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3629","O=C(NO)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H6N2O4/c10-7(8-11)5-1-3-6(4-2-5)9(12)13/h1-4,11H,(H,8,10)","pKa1",8.01,30.5,"C=0.0006, I=0.1(KNO3), mixed constant","E3d","Uncertain","S137",,,"benzohydroxamic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3629","O=C(NO)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H6N2O4/c10-7(8-11)5-1-3-6(4-2-5)9(12)13/h1-4,11H,(H,8,10)","pKa1",8.01,"not_stated","C=0.04, I=0.1 (KCl)","E3bg","Uncertain","H2",,,"benzohydroxamic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3630","Nc1cc([N+](=O)[O-])ccc1C(=O)O","InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)","pKaH1",0.65,25,"C=0.0004, I=0.1(KCl), mixed constants","O5","Uncertain","L15",,,"benzoic acid, 2-amino-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant3630","Nc1cc([N+](=O)[O-])ccc1C(=O)O","InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)","pKa1",3.7,25,"C=0.0004, I=0.1(KCl), mixed constants","O5","Uncertain","L15",,,"benzoic acid, 2-amino-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3631","Nc1cc(C(=O)O)cc([N+](=O)[O-])c1","InChI=1S/C7H6N2O4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,8H2,(H,10,11)","pKaH1",1.55,25,"C=0.01","O5","Approximate","S58",,,"benzoic acid, 3-amino-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant3631","Nc1cc(C(=O)O)cc([N+](=O)[O-])c1","InChI=1S/C7H6N2O4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,8H2,(H,10,11)","pKa1",3.55,25,"C=0.00008","E3bg","Approximate","S58",,,"benzoic acid, 3-amino-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3632","O=C1CNc2[nH]c(=O)nc(C(=O)O)c2N1","InChI=1S/C7H6N4O4/c12-2-1-8-5-3(9-2)4(6(13)14)10-7(15)11-5/h1H2,(H,9,12)(H,13,14)(H2,8,10,11,15)","pK(OH)",12.04,20,"C=0.009, mixed constant","E3bg","Uncertain","C59",,,"1,2,5,6,7,8-hexahydro-2,6-dioxo-4-Pteridinecarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant3633","Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=O)[nH]c21","InChI=1S/C7H6N4O4/c1-11-3-2(4(12)10-7(11)15)8-5(13)6(14)9-3/h1H3,(H,8,13)(H,9,14)(H,10,12,15)","pKa1",3.49,20,"C=0.001","E3bg","Approximate","P46",,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3633","Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=O)[nH]c21","InChI=1S/C7H6N4O4/c1-11-3-2(4(12)10-7(11)15)8-5(13)6(14)9-3/h1H3,(H,8,13)(H,9,14)(H,10,12,15)","pKa2",9.6,20,"C=0.001","E3bg","Approximate","P46",,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3634","Cn1c(=O)[nH]c2[nH]c(=O)c(=O)[nH]c2c1=O","InChI=1S/C7H6N4O4/c1-11-6(14)2-3(10-7(11)15)9-5(13)4(12)8-2/h1H3,(H,8,12)(H2,9,10,13,15)","pKa1",4.02,20,"C=0.001","E3bg","Approximate","P46",,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3634","Cn1c(=O)[nH]c2[nH]c(=O)c(=O)[nH]c2c1=O","InChI=1S/C7H6N4O4/c1-11-6(14)2-3(10-7(11)15)9-5(13)4(12)8-2/h1H3,(H,8,12)(H2,9,10,13,15)","pKa2",9.57,20,"C=0.001","E3bg","Approximate","P46",,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3635","Cn1c(=O)c(=O)[nH]c2c(=O)[nH]c(=O)[nH]c21","InChI=1S/C7H6N4O4/c1-11-3-2(8-5(13)6(11)14)4(12)10-7(15)9-3/h1H3,(H,8,13)(H2,9,10,12,15)","pKa1",4.36,20,"C=0.001",,"Uncertain","P46",,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3635","Cn1c(=O)c(=O)[nH]c2c(=O)[nH]c(=O)[nH]c21","InChI=1S/C7H6N4O4/c1-11-3-2(8-5(13)6(11)14)4(12)10-7(15)9-3/h1H3,(H,8,13)(H2,9,10,12,15)","pKa2",9.65,20,"C=0.001",,"Uncertain","P46",,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3636","O=C(O)c1cccc(S(=O)O)c1","InChI=1S/C7H6O4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,8,9)(H,10,11)","pK(COOH)",4.16,25,"I=0.002, concentration constant","E3bg","Approximate","L47",,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"other",, +"serjeant3636","O=C(O)c1cccc(S(=O)O)c1","InChI=1S/C7H6O4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,8,9)(H,10,11)","pK(COOH)",4.09,25,"I=0.010, concentration constant","E3bg","Approximate","L47",,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"other","25 (assumed)", +"serjeant3636","O=C(O)c1cccc(S(=O)O)c1","InChI=1S/C7H6O4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,8,9)(H,10,11)","pK(COOH)",4.05,25,"I=0.025, concentration constant","E3bg","Approximate","L47",,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"other","25 (assumed)", +"serjeant3636","O=C(O)c1cccc(S(=O)O)c1","InChI=1S/C7H6O4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,8,9)(H,10,11)","pK(COOH)",4.01,25,"I=0.05, concentration constant","E3bg","Approximate","L47",,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"other","25 (assumed)", +"serjeant3636","O=C(O)c1cccc(S(=O)O)c1","InChI=1S/C7H6O4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,8,9)(H,10,11)","pK(COOH)",3.95,25,"I=0.10, concentration constant","E3bg","Approximate","L47",,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"other","25 (assumed)", +"serjeant3636","O=C(O)c1cccc(S(=O)O)c1","InChI=1S/C7H6O4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,8,9)(H,10,11)","pK(COOH)",4.24,25,"I=0 (by extrapolation)","E3bg","Approximate","L47",,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"other","25 (assumed)", +"serjeant3637","O=C(O)c1ccc(S(=O)O)cc1","InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)","pK(COOH)",4.2,25,"I=0.002, concentration constant","E3bg","Approximate","L47",,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant3637","O=C(O)c1ccc(S(=O)O)cc1","InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)","pK(COOH)",4.14,25,"I=0.004, concentration constant","E3bg","Approximate","L47",,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other","25 (assumed)", +"serjeant3637","O=C(O)c1ccc(S(=O)O)cc1","InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)","pK(COOH)",4.11,25,"I=0.010, concentration constant","E3bg","Approximate","L47",,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other","25 (assumed)", +"serjeant3637","O=C(O)c1ccc(S(=O)O)cc1","InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)","pK(COOH)",4.06,25,"I=0.025, concentration constant","E3bg","Approximate","L47",,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other","25 (assumed)", +"serjeant3637","O=C(O)c1ccc(S(=O)O)cc1","InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)","pK(COOH)",4,25,"I=0.05, concentration constant","E3bg","Approximate","L47",,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other","25 (assumed)", +"serjeant3637","O=C(O)c1ccc(S(=O)O)cc1","InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)","pK(COOH)",3.86,25,"I=0.10, concentration constant","E3bg","Approximate","L47",,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other","25 (assumed)", +"serjeant3637","O=C(O)c1ccc(S(=O)O)cc1","InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)","pK(COOH)",4.27,25,"I=0","E3bg","Approximate","L47",,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other","25 (assumed)", +"serjeant3638","Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O","InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3","pKa1",4.7,25,"C=0.00008","O5a","Approximate","R30",,,"phenol, 2-methyl-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3639","Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1","InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14/h2-3,10H,1H3","pKa1",4.231,25,"C=0.00002","O5a","Reliable","R30",,,"phenol, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3640","NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1","InChI=1S/C7H6N4O5/c8-9-7(12)4-1-5(10(13)14)3-6(2-4)11(15)16/h1-3H,8H2,(H,9,12)","pK(NH)",10.28,25,"Mixed constant(?)","E3bg","Uncertain","T43",,,"benzohydrazide, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant3641","O=C(O)c1ccc(S(=O)(=O)O)cc1","InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)","pKa2",3.65,25,,"O5","Uncertain","W12",,,"benzoic acid, 4-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3641","O=C(O)c1ccc(S(=O)(=O)O)cc1","InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)","pKa2",4.12,25,,"O5","Uncertain","W12",,,"benzoic acid, 4-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"D2O" +"serjeant3642","O=c1ccc(S(=O)(=O)O)ccc1O","InChI=1S/C7H6O5S/c8-6-3-1-5(13(10,11)12)2-4-7(6)9/h1-4H,(H,8,9)(H,10,11,12)","pKa2",4.68,25,"I=2.0","O5","Approximate","O12",,,"4-hydroxy-5-oxo-1,3,6-Cycloheptatrienesulfonic acid","['OPSIN_name1', 'chemaxon_name1']",2,"Tropolone-5-sulfonic-acid","serjeant",,"A",, +"serjeant3642","O=c1ccc(S(=O)(=O)O)ccc1O","InChI=1S/C7H6O5S/c8-6-3-1-5(13(10,11)12)2-4-7(6)9/h1-4H,(H,8,9)(H,10,11,12)","pKa2",4.92,25,"I=0.1","O5",,"O10",,,"4-hydroxy-5-oxo-1,3,6-Cycloheptatrienesulfonic acid","['OPSIN_name1', 'chemaxon_name1']",2,"Tropolone-5-sulfonic-acid","serjeant",,"A",, +"serjeant3643","O=C(O)c1cc(S(=O)(=O)O)ccc1O","InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)","pKa2",2.48,20,"I=0.1(KNO3), mixed constants","E3bg","Approximate","B31",," Other values in A11 B20 R2 and T22","benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"5-Sulfosalicylic acid","serjeant",,"A",, +"serjeant3643","O=C(O)c1cc(S(=O)(=O)O)ccc1O","InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)","pKa3",11.97,20,"I=0.1(KNO3), mixed constants","E3bg","Approximate","B31",," Other values in A11 B20 R2 and T22","benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"5-Sulfosalicylic acid","serjeant",,"A",, +"serjeant3643","O=C(O)c1cc(S(=O)(=O)O)ccc1O","InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)","pKa2",2.62,20,"I=0.1-0.15(NaClO4), mixed constants","E3bg","Approximate","P30",," Other values in A11 B20 R2 and T22","benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"5-Sulfosalicylic acid","serjeant",,"A",, +"serjeant3643","O=C(O)c1cc(S(=O)(=O)O)ccc1O","InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)","pKa3",11.95,20,"I=0.1-0.15(NaClO4), mixed constants","O5","Approximate","P30",," Other values in A11 B20 R2 and T22","benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"5-Sulfosalicylic acid","serjeant",,"A","20 (assumed)", +"serjeant3643","O=C(O)c1cc(S(=O)(=O)O)ccc1O","InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)","pKa2",2.5,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","L37",," Other values in A11 B20 R2 and T22","benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"5-Sulfosalicylic acid","serjeant",,"A",, +"serjeant3643","O=C(O)c1cc(S(=O)(=O)O)ccc1O","InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)","pKa3",11.7,25,"I=0.1(KNO3), concentration constants","E3bg","Uncertain","L37",," Other values in A11 B20 R2 and T22","benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"5-Sulfosalicylic acid","serjeant",,"A","25 (assumed)", +"serjeant3643","O=C(O)c1cc(S(=O)(=O)O)ccc1O","InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)","pKa2",2.67,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","M99",," Other values in A11 B20 R2 and T22","benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"5-Sulfosalicylic acid","serjeant",,"A",, +"serjeant3643","O=C(O)c1cc(S(=O)(=O)O)ccc1O","InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)","pKa3",11.67,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","M99",," Other values in A11 B20 R2 and T22","benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"5-Sulfosalicylic acid","serjeant",,"A",, +"serjeant3643","O=C(O)c1cc(S(=O)(=O)O)ccc1O","InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)","pKa2",2.36,34.9,"extrapolated to C=0","E3bg","Approximate","M99",," Other values in A11 B20 R2 and T22","benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"5-Sulfosalicylic acid","serjeant",,"A",, +"serjeant3643","O=C(O)c1cc(S(=O)(=O)O)ccc1O","InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)","pKa3",11.59,34.9,"extrapolated to C=0","E3bg","Approximate","M99",," Other values in A11 B20 R2 and T22","benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"5-Sulfosalicylic acid","serjeant",,"A",, +"serjeant3643","O=C(O)c1cc(S(=O)(=O)O)ccc1O","InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)","pKa2",2.3,25,"I=0.5(NaClO4), concentration constants","E3bg","Approximate","M8",," Other values in A11 B20 R2 and T22","benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"5-Sulfosalicylic acid","serjeant",,"A",, +"serjeant3643","O=C(O)c1cc(S(=O)(=O)O)ccc1O","InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)","pKa3",11.41,25,"I=0.5(NaClO4), concentration constants","E3bg","Approximate","M8",," Other values in A11 B20 R2 and T22","benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"5-Sulfosalicylic acid","serjeant",,"A",, +"serjeant3643","O=C(O)c1cc(S(=O)(=O)O)ccc1O","InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)","pKa2",2.3,25,"I=1.0(NaClO4), mixed constants","E3bg","Approximate","M55",," Other values in A11 B20 R2 and T22","benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"5-Sulfosalicylic acid","serjeant",,"A",, +"serjeant3643","O=C(O)c1cc(S(=O)(=O)O)ccc1O","InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)","pKa3",11.47,25,"I=1.0(NaClO4), mixed constants","E3bg","Approximate","M55",," Other values in A11 B20 R2 and T22","benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"5-Sulfosalicylic acid","serjeant",,"A",, +"serjeant3643","O=C(O)c1cc(S(=O)(=O)O)ccc1O","InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)","pKa2","2.23-2.31",25,"C=0.01, I=1.0(KCl, KNO3, NaClO4), concentration constant","E3bg","Uncertain","M6",," Other values in A11 B20 R2 and T22","benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"5-Sulfosalicylic acid","serjeant",,"A",, +"serjeant3643","O=C(O)c1cc(S(=O)(=O)O)ccc1O","InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)","pKa3",12,25,"C=0.0005, I=0.1 in various buffers","E3bg","Uncertain","M6",," Other values in A11 B20 R2 and T22","benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"5-Sulfosalicylic acid","serjeant",,"A",, +"serjeant3643","O=C(O)c1cc(S(=O)(=O)O)ccc1O","InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)","pKa3",11.96,25,"I=0.1 in various buffers","E3bg","Uncertain","M6",," Other values in A11 B20 R2 and T22","benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"5-Sulfosalicylic acid","serjeant",,"A",, +"serjeant3643","O=C(O)c1cc(S(=O)(=O)O)ccc1O","InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)","pKa3",12.23,25,"I=0.16-0.19 in various buffers","E3bg","Uncertain","M6",," Other values in A11 B20 R2 and T22","benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"5-Sulfosalicylic acid","serjeant",,"A",, +"serjeant3644","S=c1[nH]c2ccccc2[nH]1","InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)","pKa1",9.18,20,"I=0.4","E and O5","Uncertain","L62",,,"Benzimidazole-2(3H)-thione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3644","S=c1[nH]c2ccccc2[nH]1","InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)","pKa2",10.98,20,"I=0.4","E and O5","Uncertain","L62",,,"Benzimidazole-2(3H)-thione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3644","S=c1[nH]c2ccccc2[nH]1","InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)","pKa1",10.24,20,"C=0.000012 in 0.01M buffers","O5","Approximate","B127",,,"Benzimidazole-2(3H)-thione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3644","S=c1[nH]c2ccccc2[nH]1","InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)","pKa1",10.33,25,"I=0.2","O5",,"L10",,,"Benzimidazole-2(3H)-thione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3645","Cc1cnc2c(=S)nc[nH]c2n1","InChI=1S/C7H6N4S/c1-4-2-8-5-6(11-4)9-3-10-7(5)12/h2-3H,1H3,(H,9,10,11,12)","pKa1",7.02,20,"C=0.0006","E3bg","Approximate","A26",,,"pteridine-4(1H)-thione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3646","S=c1nn[nH]n1-c1ccccc1","InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)","pKa1",2.8,25,"I=0.1","E and O",,"S113",,,"tetrazole-5(2H)-thione, 1-phenyl-","['manual_inconsistent']",1,"1-Phenyltetrazole-5-thiol","serjeant",,"A",, +"serjeant3647","Cn1c(N)nc(=O)c2nccnc21","InChI=1S/C7H7N5O/c1-12-5-4(9-2-3-10-5)6(13)11-7(12)8/h2-3H,1H3,(H2,8,11,13)","pKa1",2.86,20,,"O5","Uncertain","P52",,,"pteridin-4(1H)-one, 2-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3648","Cn1c(N)nc2nccnc2c1=O","InChI=1S/C7H7N5O/c1-12-6(13)4-5(11-7(12)8)10-3-2-9-4/h2-3H,1H3,(H2,8,10,11)","pKa1",2.18,20,,"O5","Approximate","P52",,,"pteridin-4(3H)-one, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3649","Cc1cnc2[nH]c(N)nc(=O)c2n1","InChI=1S/C7H7N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H,1H3,(H3,8,9,11,12,13)","pKaH1",2.8,22,"I=0.1","O2","Uncertain","W26",,,"pteridin-4(1H)-one, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3649","Cc1cnc2[nH]c(N)nc(=O)c2n1","InChI=1S/C7H7N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H,1H3,(H3,8,9,11,12,13)","pKa1",8.3,22,"C=0.01-0.02","E3bg","Uncertain","W26",,,"pteridin-4(1H)-one, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","22 (assumed)", +"serjeant3650","CNc1nc(=O)c2nccnc2[nH]1","InChI=1S/C7H7N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-3H,1H3,(H2,8,10,11,12,13)","pKaH1",1.95,20,,"E3bg/O5","Uncertain","P52",,,"pteridin-4(1H)-one, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3650","CNc1nc(=O)c2nccnc2[nH]1","InChI=1S/C7H7N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-3H,1H3,(H2,8,10,11,12,13)","pKa1",7.95,20,,"E3bg/O5","Uncertain","P52",,,"pteridin-4(1H)-one, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3652","Cc1ccc(O)c(Cl)c1","InChI=1S/C7H7ClO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3","pKa1",8.74,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol","O5","Approximate","S124",,,"phenol, 2-chloro-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant3653","Cc1cccc(Cl)c1O","InChI=1S/C7H7ClO/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,1H3","pKa1",8.69,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol","O5","Approximate","S124",,,"phenol, 2-chloro-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant3654","Cc1cc(Cl)ccc1O","InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3","pKa1",9.706,25,"C=0.0003","O5a","Approximate","R29",,,"phenol, 4-chloro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3654","Cc1cc(Cl)ccc1O","InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3","pKa1",9.55,20,"C=0.00001-0.0001, I=0.1(NaClO4) +1% ethanol","O5","Approximate","S124",,,"phenol, 4-chloro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"I=0.1(NaClO4) +1% ethanol" +"serjeant3655","Cc1cc(O)ccc1Cl","InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3","pKa1",9.549,25,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3655","Cc1cc(O)ccc1Cl","InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3","pKa1",9.43,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol","O5","Approximate","S124",,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant3655","Cc1cc(O)ccc1Cl","InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3","pKa1",9.86,5,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3655","Cc1cc(O)ccc1Cl","InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3","pKa1",9.776,10,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3655","Cc1cc(O)ccc1Cl","InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3","pKa1",9.696,15,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3655","Cc1cc(O)ccc1Cl","InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3","pKa1",9.621,20,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3655","Cc1cc(O)ccc1Cl","InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3","pKa1",9.489,30,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3655","Cc1cc(O)ccc1Cl","InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3","pKa1",9.429,35,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3655","Cc1cc(O)ccc1Cl","InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3","pKa1",9.372,40,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3655","Cc1cc(O)ccc1Cl","InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3","pKa1",9.318,45,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3655","Cc1cc(O)ccc1Cl","InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3","pKa1",9.27,50,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3655","Cc1cc(O)ccc1Cl","InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3","pKa1",9.218,55,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3655","Cc1cc(O)ccc1Cl","InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3","pKa1",9.173,60,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3656","ON=Cc1ccccc1O","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H","pKa1",9.3,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg, R3h, R4","Approximate","M45",,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3656","ON=Cc1ccccc1O","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H","pKa2",12.1,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg, R3h, R4","Approximate","M45",,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3656","ON=Cc1ccccc1O","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H","pKaH1",1.4,25,"I=0.26","E3bg","Uncertain","L72",,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3656","ON=Cc1ccccc1O","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H","pKa1",9.18,25,"I=0.26","E3bg","Approximate","L72",,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant3656","ON=Cc1ccccc1O","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H","pKa2",12.11,25,"I=0.26","E3bg","Approximate","L72",,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant3656","ON=Cc1ccccc1O","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H","pKa1",9.17,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","G39",,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3656","ON=Cc1ccccc1O","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H","pKa1",9.2,25,"C=0.01, I=0.1(KCl), mixed constant +I=0.01","E3bg, R3h, R4","Approximate","M45",,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3656","ON=Cc1ccccc1O","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H","pKa1",9.05,25,"C=0.01, I=0.1(KCl), mixed constant +I=0.025","E3bg, R3h, R4","Approximate","M45",,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3656","ON=Cc1ccccc1O","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H","pKa1",8.98,25,"C=0.01, I=0.1(KCl), mixed constant +I=0.05","E3bg, R3h, R4","Approximate","M45",,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3656","ON=Cc1ccccc1O","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H","pKa1",8.9,25,"C=0.01, I=0.1(KCl), mixed constant +I=0.075","E3bg, R3h, R4","Approximate","M45",,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3656","ON=Cc1ccccc1O","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H","pKa1",8.85,25,"C=0.01, I=0.1(KCl), mixed constant +I=0.100","E3bg, R3h, R4","Approximate","M45",,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3656","ON=Cc1ccccc1O","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H","pKa2",11.9,25,"C=0.01, I=0.1(KCl), mixed constant +I=0.01","E3bg, R3h, R4","Approximate","M45",,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3656","ON=Cc1ccccc1O","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H","pKa2",11.85,25,"C=0.01, I=0.1(KCl), mixed constant +I=0.025","E3bg, R3h, R4","Approximate","M45",,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3656","ON=Cc1ccccc1O","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H","pKa2",11.62,25,"C=0.01, I=0.1(KCl), mixed constant +I=0.05","E3bg, R3h, R4","Approximate","M45",,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3656","ON=Cc1ccccc1O","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H","pKa2",11.5,25,"C=0.01, I=0.1(KCl), mixed constant +I=0.075","E3bg, R3h, R4","Approximate","M45",,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3656","ON=Cc1ccccc1O","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H","pKa2",11.07,25,"C=0.01, I=0.1(KCl), mixed constant +I=0.100","E3bg, R3h, R4","Approximate","M45",,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3657","ON=Cc1ccc(O)cc1","InChI=1S/C7H7NO2/c9-7-3-1-6(2-4-7)5-8-10/h1-5,9-10H","pKa1",8.93,25,"C=0.01, I=0. 1(KCl), mixed constant","E3bg","Approximate","G39",,,"benzaldehyde oxime, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3658","NC(=O)c1ccccc1O","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","pKa1",8.7,20,"1-4% ethanol, mixed constant","O5","Uncertain","W24",,,"benzenecarboxamide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1-4% ethanol" +"serjeant3658","NC(=O)c1ccccc1O","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","pKa1",8.89,25,"I=1.0(NaClO4), mixed constant","O5","Uncertain","A11",,,"benzenecarboxamide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3659","NC(=O)c1cccc(O)c1","InChI=1S/C7H7NO2/c8-7(10)5-2-1-3-6(9)4-5/h1-4,9H,(H2,8,10)","pKa1",9.3,25,,"O5","Approximate","C71",,,"benzenecarboxamide, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3660","NC(=O)c1ccc(O)cc1","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","pKa1",8.56,25,,"O5","Approximate","C70",,,"benzenecarboxamide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3662","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.296,10,"C=0.001, 1% ethanol","E3bg","Approximate","S22",,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Anthranilic acid","serjeant",,"AH",,"1% ethanol" +"serjeant3662","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.955,10,"C=0.001, 1% ethanol","E3bg","Approximate","S22",,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Anthranilic acid","serjeant",,"A",,"1% ethanol" +"serjeant3662","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",1.89,25,"C=0.001, 1% ethanol","E3bg","Approximate","S22",,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Anthranilic acid","serjeant",,"AH",,"1% ethanol" +"serjeant3662","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.866,25,"C=0.001, 1% ethanol","E3bg","Approximate","S22",,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Anthranilic acid","serjeant",,"A",,"1% ethanol" +"serjeant3662","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.11,25,"C=0.001, 1% ethanol","E3g","Approximate","L71",,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Anthranilic acid","serjeant",,"AH",,"1% ethanol" +"serjeant3662","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.95,25,"C=0.001, 1% ethanol","E3g","Approximate","L71",,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Anthranilic acid","serjeant",,"A",,"1% ethanol" +"serjeant3662","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.17,25,"C=0.00066, I=0.1(KCl), mixed constants","O5","Approximate","L15",,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Anthranilic acid","serjeant",,"AH",, +"serjeant3662","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.85,25,"C=0.00066, I=0.1(KCl), mixed constants","O5","Uncertain","L15",,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Anthranilic acid","serjeant",,"A","25 (assumed)", +"serjeant3662","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.86,30,"I=0.1 (KCl)","E3bg","Approximate","C23",,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Anthranilic acid","serjeant",,"A",, +"serjeant3662","Nc1ccccc1C(=O)O","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.77,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P25",,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Anthranilic acid","serjeant",,"A",,"1% ethanol" +"serjeant3663","Nc1cccc(C(=O)O)c1","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",3.12,25,"C=0.025, mixed constant","E3g","Approximate","L71",,,"benzoic acid, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant3663","Nc1cccc(C(=O)O)c1","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.74,25,"C=0.025, mixed constant","E3g","Approximate","L71",,,"benzoic acid, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3663","Nc1cccc(C(=O)O)c1","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.8,20,"C=0.025, mixed constant","E3d","Uncertain","H17",,,"benzoic acid, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3664","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.62,10,"C=0.025, mixed constant","E3bg","Approximate","S22",,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant3664","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.73,10,"C=0.025, mixed constant","E3bg","Approximate","S22",,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3664","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.204,25,"C=0.025, mixed constant","E3bg","Approximate","S22",,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant3664","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.68,25,"C=0.025, mixed constant","E3bg","Approximate","S22",,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3664","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKaH1",2.41,25,"C=0.025, mixed constant","E3g","Approximate","L71",,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant3664","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.85,25,"C=0.025, mixed constant","E3g","Approximate","L71",,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3664","Nc1ccc(C(=O)O)cc1","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","pKa1",4.6,20,"C=0.025, mixed constant","E3d","Uncertain","H17",,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3665","CC1=CC(=O)C=CC1=NO","InChI=1S/C7H7NO2/c1-5-4-6(9)2-3-7(5)8-10/h2-4,10H,1H3","pKa1",6.95,"not_stated","Mixed constant","O5","Uncertain","D35",,,"1,4-Benzoquinone, 1-oxime, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3666","CC1=CC(=NO)C=CC1=O","InChI=1S/C7H7NO2/c1-5-4-6(8-10)2-3-7(5)9/h2-4,10H,1H3","pKa1",6.9,"not_stated","Mixed constant","O5","Uncertain","D35",,,"1,4-Benzoquinone, 1-oxime, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3667","Nc1cccc(=O)c(O)c1","InChI=1S/C7H7NO2/c8-5-2-1-3-6(9)7(10)4-5/h1-4H,8H2,(H,9,10)","pKa1",7.47,25,"I=2.0","O5","Approximate","O16",,,"2,4,6-Cycloheptatrien-1-one, 4-amino-2-hydroxy-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3668","Cc1cccc(C(=O)O)n1","InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)","pKaH1",0.9,18,"I=0.5(NaCl), concentration constants","O5","Uncertain","H50",,,"2-Pyridinecarboxylic acid, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH","18+-2", +"serjeant3668","Cc1cccc(C(=O)O)n1","InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)","pKa1",5.77,18,"I=0.5(NaCl), concentration constants","O5","Uncertain","H50",,,"2-Pyridinecarboxylic acid, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","18+-2", +"serjeant3669","ON=Cc1cccc(C=NO)n1","InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H","pKa1",10.08,25,"C=0.000022","O5","Approximate","H10",,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3669","ON=Cc1cccc(C=NO)n1","InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H","pKa2",10.88,25,"C=0.000022","O5","Approximate","H10",,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3669","ON=Cc1cccc(C=NO)n1","InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H","pKaH1","~2",25,"C=0.000022","O5","Approximate","H10",,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"AH","25 (assumed)", +"serjeant3669","ON=Cc1cccc(C=NO)n1","InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H","pKa1",10.04,20.3,"I=0.05, mixed constants","O5","Approximate","H10",,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3669","ON=Cc1cccc(C=NO)n1","InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H","pKa2",10.68,20.3,"I=0.05, mixed constants","O5","Approximate","H10",,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3669","ON=Cc1cccc(C=NO)n1","InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H","pKa1",10,25,"I=0.05, mixed constants","O5","Approximate","H10",,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3669","ON=Cc1cccc(C=NO)n1","InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H","pKa2",10.63,25,"I=0.05, mixed constants","O5","Approximate","H10",,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3669","ON=Cc1cccc(C=NO)n1","InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H","pKa1",9.92,30,"Thermodynamic values are derived from the results","O5","Approximate","H10",,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3669","ON=Cc1cccc(C=NO)n1","InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H","pKa2",10.51,30,"Thermodynamic values are derived from the results","O5","Approximate","H10",,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3669","ON=Cc1cccc(C=NO)n1","InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H","pKa1",9.85,35,"Thermodynamic values are derived from the results","O5","Approximate","H10",,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3669","ON=Cc1cccc(C=NO)n1","InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H","pKa2",10.45,35,"Thermodynamic values are derived from the results","O5","Approximate","H10",,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3669","ON=Cc1cccc(C=NO)n1","InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H","pKaH1",2.34,25,"I=0.005","E3bg","Uncertain","B2",,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"AH",, +"serjeant3669","ON=Cc1cccc(C=NO)n1","InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H","pKa1",9.7,25,"I=0.01","E3bg","Uncertain","B2",,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","25 (assumed)", +"serjeant3669","ON=Cc1cccc(C=NO)n1","InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H","pKa2",10.7,25,"I=0.01","E3bg","Uncertain","B2",,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","25 (assumed)", +"serjeant3670","Cc1nc2c(=O)nc(N)[nH]c2[nH]c1=O","InChI=1S/C7H7N5O2/c1-2-5(13)10-4-3(9-2)6(14)12-7(8)11-4/h1H3,(H4,8,10,11,12,13,14)","pKa1",7.98,20,,"O5","Uncertain","P57",,,"pteridine-4,7(1H,8H)-dione, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3670","Cc1nc2c(=O)nc(N)[nH]c2[nH]c1=O","InChI=1S/C7H7N5O2/c1-2-5(13)10-4-3(9-2)6(14)12-7(8)11-4/h1H3,(H4,8,10,11,12,13,14)","pKa2",10.15,20,,"O5","Uncertain","P57",,,"pteridine-4,7(1H,8H)-dione, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3671","Cn1c(=O)cnc2c(=O)nc(N)[nH]c21","InChI=1S/C7H7N5O2/c1-12-3(13)2-9-4-5(12)10-7(8)11-6(4)14/h2H,1H3,(H3,8,10,11,14)","pKa1",8.1,20,,"O5","Approximate","P57",,,"pteridine-4,7(1H,8H)-dione, 2-amino-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3672","Cn1c(N)nc2[nH]c(=O)cnc2c1=O","InChI=1S/C7H7N5O2/c1-12-6(14)4-5(11-7(12)8)10-3(13)2-9-4/h2H,1H3,(H3,8,10,11,13)","pKa1",7.45,20,,"O5","Uncertain","P57",,,"pteridine-4,7(3H,8H)-dione, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3673","Cn1c(=O)cnc2c(=O)[nH]c(N)nc21","InChI=1S/C7H7N5O2/c1-12-3(13)2-9-4-5(12)10-7(8)11-6(4)14/h2H,1H3,(H3,8,10,11,14)","pKa1",8.1,20,,"O5","Uncertain","P57",,,"pteridine-4,7(3H,8H)-dione, 2-amino-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3674","COc1ccc(O)c(Br)c1","InChI=1S/C7H7BrO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3","pKa1",8.81,10,"I=0.1 (KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"phenol, 2-bromo-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3674","COc1ccc(O)c(Br)c1","InChI=1S/C7H7BrO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3","pKa1",8.69,20,"I=0.1 (KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"phenol, 2-bromo-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3674","COc1ccc(O)c(Br)c1","InChI=1S/C7H7BrO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3","pKa1",8.57,30,"I=0.1 (KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"phenol, 2-bromo-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3675","COc1ccc(O)cc1Br","InChI=1S/C7H7BrO2/c1-10-7-3-2-5(9)4-6(7)8/h2-4,9H,1H3","pKa1",9.3,10,"I=0.1(KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"phenol, 3-bromo-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3675","COc1ccc(O)cc1Br","InChI=1S/C7H7BrO2/c1-10-7-3-2-5(9)4-6(7)8/h2-4,9H,1H3","pKa1",9.16,20,"I=0.1(KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"phenol, 3-bromo-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3675","COc1ccc(O)cc1Br","InChI=1S/C7H7BrO2/c1-10-7-3-2-5(9)4-6(7)8/h2-4,9H,1H3","pKa1",9.02,30,"I=0.1(KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"phenol, 3-bromo-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3676","NC(=O)c1ccc(O)cc1O","InChI=1S/C7H7NO3/c8-7(11)5-2-1-4(9)3-6(5)10/h1-3,9-10H,(H2,8,11)","pKa1",7.5,20,"1-4% ethanol, mixed constant","O5","Uncertain","W24",,,"benzenecarboxamide, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1-4% ethanol" +"serjeant3677","NC(=O)c1c(O)cccc1O","InChI=1S/C7H7NO3/c8-7(11)6-4(9)2-1-3-5(6)10/h1-3,9-10H,(H2,8,11)","pKa1",7.1,20,"1-4% ethanol, mixed constant","O5","Uncertain","W24",,,"benzenecarboxamide, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1-4% ethanol" +"serjeant3678","O=C(NO)c1ccccc1O","InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)","pKaH1",2.15,30,"I=0.1(NaClO4)","E3bg","Approximate","D63",," Other values in S117 and W39","benzohydroxamic acid, 2-hydroxy-","['manual_inconsistent']",1,"Salicylohydroxamic acid","serjeant",,"AH",, +"serjeant3678","O=C(NO)c1ccccc1O","InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)","pKa1",7.46,30,"I=0.1(NaClO4)","E3bg","Approximate","D63",," Other values in S117 and W39","benzohydroxamic acid, 2-hydroxy-","['manual_inconsistent']",1,"Salicylohydroxamic acid","serjeant",,"A",, +"serjeant3678","O=C(NO)c1ccccc1O","InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)","pKa1",7.46,30,"C=0.01, I=0.1(NaClO4), concentration","E3bg","Approximate","D62",," Other values in S117 and W39","benzohydroxamic acid, 2-hydroxy-","['manual_inconsistent']",1,"Salicylohydroxamic acid","serjeant",,"A",, +"serjeant3678","O=C(NO)c1ccccc1O","InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)","pKa2",9.72,30,"C=0.01, I=0.1(NaClO4), concentration","E3bg","Approximate","D62",," Other values in S117 and W39","benzohydroxamic acid, 2-hydroxy-","['manual_inconsistent']",1,"Salicylohydroxamic acid","serjeant",,"A",, +"serjeant3678","O=C(NO)c1ccccc1O","InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)","pKa1",7.56,33,"C=0.0025, I=1.0(KNO3), mixed constants","E3bg","Uncertain","B73",," Other values in S117 and W39","benzohydroxamic acid, 2-hydroxy-","['manual_inconsistent']",1,"Salicylohydroxamic acid","serjeant",,"A",, +"serjeant3678","O=C(NO)c1ccccc1O","InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)","pKa2",9.54,33,"C=0.0025, I=1.0(KNO3), mixed constants","E3bg","Uncertain","B73",," Other values in S117 and W39","benzohydroxamic acid, 2-hydroxy-","['manual_inconsistent']",1,"Salicylohydroxamic acid","serjeant",,"A",, +"serjeant3678","O=C(NO)c1ccccc1O","InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)","pKaH1",2.15,30,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","S59",," Other values in S117 and W39","benzohydroxamic acid, 2-hydroxy-","['manual_inconsistent']",1,"Salicylohydroxamic acid","serjeant",,"AH",, +"serjeant3678","O=C(NO)c1ccccc1O","InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)","pKa1",7.43,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","G39",," Other values in S117 and W39","benzohydroxamic acid, 2-hydroxy-","['manual_inconsistent']",1,"Salicylohydroxamic acid","serjeant",,"A",, +"serjeant3679","O=C(NO)c1ccc(O)cc1","InChI=1S/C7H7NO3/c9-6-3-1-5(2-4-6)7(10)8-11/h1-4,9,11H,(H,8,10)","pKa1",8.93,,"I=0.2(NaCl)","E3bg","Uncertain","C72",,,"benzohydroxamic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3680","Nc1ccc(O)cc1C(=O)O","InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)","pKaH1",2.72,25,"C=0.00085, I=0.1(KCl), mixed constants","O5","Approximate","L15",,,"benzoic acid, 2-amino-5-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant3680","Nc1ccc(O)cc1C(=O)O","InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)","pKa1",5.37,25,"C=0.00085, I=0.1(KCl), mixed constants","O5","Approximate","L15",,,"benzoic acid, 2-amino-5-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3681","Nc1ccc(C(=O)O)c(O)c1","InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)","pKa1",2.05,25,"I=0.5(NaClO4), concentration constants","E3bg","Uncertain","M8",,,"benzoic acid, 4-amino-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"PAS","serjeant",,"A",, +"serjeant3681","Nc1ccc(C(=O)O)c(O)c1","InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)","pKa1",3.66,25,"I=0.5(NaClO4), concentration constants","E3bg","Uncertain","M8",,,"benzoic acid, 4-amino-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"PAS","serjeant",,"A",, +"serjeant3681","Nc1ccc(C(=O)O)c(O)c1","InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)","pKa1",3.88,,"Conditions not stated","E3bg","Uncertain","V3",,,"benzoic acid, 4-amino-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"PAS","serjeant",,"A",, +"serjeant3681","Nc1ccc(C(=O)O)c(O)c1","InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)","pKa1",4.36,25,"I=1.0(KNO3)","E3bg","Uncertain","G49",,,"benzoic acid, 4-amino-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"PAS","serjeant",,"A",, +"serjeant3681","Nc1ccc(C(=O)O)c(O)c1","InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)","pKa2",13.74,25,"I=1.0(NaClO4), mixed constant","O7","Uncertain","A11",,,"benzoic acid, 4-amino-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"PAS","serjeant",,"A",, +"serjeant3683","COc1ccc(O)c(N=O)c1","InChI=1S/C7H7NO3/c1-11-5-2-3-7(9)6(4-5)8-10/h2-4,9H,1H3","pKa1",6.592,25,"I=0.0016-0.55","O5, R4","Approximate","M33",,,"phenol, 4-methoxy-2-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3684","Cc1ccc([N+](=O)[O-])cc1O","InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3","pKa1",8.592,25,"C=0.0004","O5a","Approximate","R29",,,"phenol, 2-methyl-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3685","Cc1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3","pKa1",7.409,25,"C=0.000055","O5a","Reliable","R37","Thermodynamic quantities are derived from the results",,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3685","Cc1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3","pKa1",7.25,25,"C=0.0001-0.00001, I=0.1, mixed +constant","O5","Approximate","H11",,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3685","Cc1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3","pKa1",7.671,5,"C=0.000055","O5a","Reliable","R37","Thermodynamic quantities are derived from the results",,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3685","Cc1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3","pKa1",7.596,10,"C=0.000055","O5a","Reliable","R37","Thermodynamic quantities are derived from the results",,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3685","Cc1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3","pKa1",7.525,15,"C=0.000055","O5a","Reliable","R37","Thermodynamic quantities are derived from the results",,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3685","Cc1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3","pKa1",7.466,20,"C=0.000055","O5a","Reliable","R37","Thermodynamic quantities are derived from the results",,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3685","Cc1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3","pKa1",7.354,30,"C=0.000055","O5a","Reliable","R37","Thermodynamic quantities are derived from the results",,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3685","Cc1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3","pKa1",7.303,35,"C=0.000055","O5a","Reliable","R37","Thermodynamic quantities are derived from the results",,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3685","Cc1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3","pKa1",7.257,40,"C=0.000055","O5a","Reliable","R37","Thermodynamic quantities are derived from the results",,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3685","Cc1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3","pKa1",7.215,45,"C=0.000055","O5a","Reliable","R37","Thermodynamic quantities are derived from the results",,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3685","Cc1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3","pKa1",7.176,50,"C=0.000055","O5a","Reliable","R37","Thermodynamic quantities are derived from the results",,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3685","Cc1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3","pKa1",7.133,55,"C=0.000055","O5a","Reliable","R37","Thermodynamic quantities are derived from the results",,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3685","Cc1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3","pKa1",7.099,60,"C=0.000055","O5a","Reliable","R37","Thermodynamic quantities are derived from the results",,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3686","Cc1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3","pKa1",7.597,25,"C=0.0005","O5a","Approximate","R29",,,"phenol, 4-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3686","Cc1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3","pKa1",7.4,25,"C=0.0002, I=0.5, mixed constant","O5","Approximate","R15",,,"phenol, 4-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3687","Cc1ccc(O)cc1[N+](=O)[O-]","InChI=1S/C7H7NO3/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,9H,1H3","pKa1",8.622,25,"C=0.0005","O5a","Approximate","R29",,,"phenol, 4-methyl-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3688","O=C(O)c1cccc(CO)n1","InChI=1S/C7H7NO3/c9-4-5-2-1-3-6(8-5)7(10)11/h1-3,9H,4H2,(H,10,11)","pKaH1",1.2,25,"Insufficient details","E3bg","Uncertain","G42",,,"2-Pyridinecarboxylic acid, 6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3688","O=C(O)c1cccc(CO)n1","InChI=1S/C7H7NO3/c9-4-5-2-1-3-6(8-5)7(10)11/h1-3,9H,4H2,(H,10,11)","pKa1",4.61,25,"Insufficient details","E3bg","Uncertain","G42",,,"2-Pyridinecarboxylic acid, 6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3689","Cn1cc(C(=O)O)ccc1=O","InChI=1S/C7H7NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h2-4H,1H3,(H,10,11)","pKa1",3.84,20,"C=0.005","E3bg","Approximate","A18",,,"3-Pyridinecarboxylic acid, 1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3690","NNC(=O)c1ccccc1[N+](=O)[O-]","InChI=1S/C7H7N3O3/c8-9-7(11)5-3-1-2-4-6(5)10(12)13/h1-4H,8H2,(H,9,11)","pKa1",2.48,25,"Mixed constant(?)","E3bg","Uncertain","T43",,,"benzohydrazide, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3690","NNC(=O)c1ccccc1[N+](=O)[O-]","InChI=1S/C7H7N3O3/c8-9-7(11)5-3-1-2-4-6(5)10(12)13/h1-4H,8H2,(H,9,11)","pK(NH)",11.34,25,"Mixed constant(?)","O5","Uncertain","T43",,,"benzohydrazide, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant3691","NNC(=O)c1cccc([N+](=O)[O-])c1","InChI=1S/C7H7N3O3/c8-9-7(11)5-2-1-3-6(4-5)10(12)13/h1-4H,8H2,(H,9,11)","pKa1",2.73,25,"Mixed constant(?)","E3bg","Uncertain","T43",,,"benzohydrazide, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3691","NNC(=O)c1cccc([N+](=O)[O-])c1","InChI=1S/C7H7N3O3/c8-9-7(11)5-2-1-3-6(4-5)10(12)13/h1-4H,8H2,(H,9,11)","pK(NH)",11.36,25,"Mixed constant(?)","O5","Uncertain","T43",,,"benzohydrazide, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant3692","NNC(=O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H7N3O3/c8-9-7(11)5-1-3-6(4-2-5)10(12)13/h1-4H,8H2,(H,9,11)","pKa1",2.69,25,"Mixed constant(?)","E3bg","Uncertain","T43",,,"benzohydrazide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3692","NNC(=O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H7N3O3/c8-9-7(11)5-1-3-6(4-2-5)10(12)13/h1-4H,8H2,(H,9,11)","pK(NH)",11.26,25,"Mixed constant(?)","O5","Uncertain","T43",,,"benzohydrazide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other","25 (assumed)", +"serjeant3693","Cn1c(=O)c(=O)[nH]c2c(=O)nc(N)[nH]c21","InChI=1S/C7H7N5O3/c1-12-3-2(9-5(14)6(12)15)4(13)11-7(8)10-3/h1H3,(H,9,14)(H3,8,10,11,13)","pKa1",7.95,20,"C=0.00005","O5","Approximate","P56",,,"pteridine-4,6,7(1H,5H,8H)-trione, 2-amino-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3693","Cn1c(=O)c(=O)[nH]c2c(=O)nc(N)[nH]c21","InChI=1S/C7H7N5O3/c1-12-3-2(9-5(14)6(12)15)4(13)11-7(8)10-3/h1H3,(H,9,14)(H3,8,10,11,13)","pKa2",10.2,20,"C=0.00005","O5","Approximate","P56",,,"pteridine-4,6,7(1H,5H,8H)-trione, 2-amino-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3694","Cn1c(N)nc2[nH]c(=O)c(=O)[nH]c2c1=O","InChI=1S/C7H7N5O3/c1-12-6(15)2-3(11-7(12)8)10-5(14)4(13)9-2/h1H3,(H,9,13)(H3,8,10,11,14)","pKa1",7.6,20,"C=0.00005","O5","Approximate","P56",,,"pteridine-4,6,7(3H,5H,8H)-trione, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3694","Cn1c(N)nc2[nH]c(=O)c(=O)[nH]c2c1=O","InChI=1S/C7H7N5O3/c1-12-6(15)2-3(11-7(12)8)10-5(14)4(13)9-2/h1H3,(H,9,13)(H3,8,10,11,14)","pKa2",10.95,20,"C=0.00005","O5","Approximate","P56",,,"pteridine-4,6,7(3H,5H,8H)-trione, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3696","COc1c(O)cccc1[N+](=O)[O-]","InChI=1S/C7H7NO4/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4,9H,1H3","pKa1",7.83,20,"I=0.1, mixed constant(?)","E3bg","Uncertain","S128",,,"phenol, 2-methoxy-3-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3697","COc1cc([N+](=O)[O-])ccc1O","InChI=1S/C7H7NO4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3","pKa1",6.63,20,"I=0.1, mixed constant(?)","E3bg","Uncertain","S128",,,"phenol, 2-methoxy-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3698","COc1ccc([N+](=O)[O-])cc1O","InChI=1S/C7H7NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3","pKa1",8,20,"I=0.1, mixed constant(?)","E3bg","Uncertain","S128",,,"phenol, 2-methoxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3699","COc1cccc([N+](=O)[O-])c1O","InChI=1S/C7H7NO4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3","pKa1",6.84,20,"I=0.1, mixed constant(?)","E3bg","Uncertain","S128",,,"phenol, 2-methoxy-6-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3700","COc1cc(O)ccc1[N+](=O)[O-]","InChI=1S/C7H7NO4/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,9H,1H3","pKa1",6.1,20,"I=0.1, mixed constant(?)","E3bg","Uncertain","S128",,,"phenol, 3-methoxy-4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3701","COc1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C7H7NO4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3","pKa1",7.09,25,"C=0.0001-0.00001, I=0.1, mixed constant","O5","Approximate","H11",,,"phenol, 5-methoxy-2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3701","COc1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C7H7NO4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3","pKa1",6.54,20,"I=0.1, mixed constant(?)","E3bg","Uncertain","S128",,,"phenol, 5-methoxy-2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3702","COc1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C7H7NO4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3","pKa1",7.31,25,"C=0.0002, I=0.5, mixed constant","O5","Approximate","R15",,,"phenol, 4-methoxy-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3702","COc1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C7H7NO4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3","pKa1",7.54,10,"I=0.1 (KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"phenol, 4-methoxy-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3702","COc1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C7H7NO4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3","pKa1",7.47,20,"I=0.1 (KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"phenol, 4-methoxy-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3702","COc1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C7H7NO4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3","pKa1",7.4,30,"I=0.1 (KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"phenol, 4-methoxy-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3702","COc1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C7H7NO4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3","pKa1",7.47,20,"I=0.1, mixed constant(?)","E3bg","Uncertain","S128",,,"phenol, 4-methoxy-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3703","COc1ccc(O)cc1[N+](=O)[O-]","InChI=1S/C7H7NO4/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,9H,1H3","pKa1",8.8,10,"I=0.1(KCl)","O5","Approximate","S111",,,"phenol, 4-methoxy-3-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3703","COc1ccc(O)cc1[N+](=O)[O-]","InChI=1S/C7H7NO4/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,9H,1H3","pKa1",8.68,20,"I=0.1(KCl)","O5","Approximate","S111",,,"phenol, 4-methoxy-3-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3703","COc1ccc(O)cc1[N+](=O)[O-]","InChI=1S/C7H7NO4/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,9H,1H3","pKa1",8.68,20,"I=0.1, mixed constant(?)","E3bg","Uncertain","S128",,,"phenol, 4-methoxy-3-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3704","COc1cc[n+]([O-])c(C(=O)O)c1","InChI=1S/C7H7NO4/c1-12-5-2-3-8(11)6(4-5)7(9)10/h2-4H,1H3,(H,9,10)","pKa1",4.4,,"C=0.04 or 0.001(?)","E",,"K51",,,"2-Pyridinecarboxylic acid, N-oxide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3705","COc1cc[n+]([O-])cc1C(=O)O","InChI=1S/C7H7NO4/c1-12-6-2-3-8(11)4-5(6)7(9)10/h2-4H,1H3,(H,9,10)","pKaH(N+-OH)",2.88,,"Conditions not stated","E","Uncertain","D52",,,"3-Pyridinecarboxylic acid, N-oxide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3706","O=C(O)c1ccccc1P(O)O","InChI=1S/C7H7O4P/c8-7(9)5-3-1-2-4-6(5)12(10)11/h1-4,10-11H,(H,8,9)","pKa1",1.32,25,"C=0.05, mixed constants","E3bg","Uncertain","Q1",,,"benzoic acid, 2-dihydroxyphosphino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3706","O=C(O)c1ccccc1P(O)O","InChI=1S/C7H7O4P/c8-7(9)5-3-1-2-4-6(5)12(10)11/h1-4,10-11H,(H,8,9)","pKa2",4.06,25,"C=0.05, mixed constants","E3bg","Uncertain","Q1",,,"benzoic acid, 2-dihydroxyphosphino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3707","O=C(O)c1ccccc1OP(=O)(O)O","InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)","pKa1",1.35,27,,"E3d","Uncertain","C32",,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3707","O=C(O)c1ccccc1OP(=O)(O)O","InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)","pKa2",3.87,27,,"E3d","Uncertain","C32",,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3707","O=C(O)c1ccccc1OP(=O)(O)O","InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)","pKa3",6.74,27,,"E3d","Uncertain","C32",,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3707","O=C(O)c1ccccc1OP(=O)(O)O","InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)","pKa2",3.73,26,"I=0.1","E3bg","Approximate","C33",,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","26 (assumed)", +"serjeant3707","O=C(O)c1ccccc1OP(=O)(O)O","InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)","pKa3",6.51,26,"I=0.1","E3bg","Approximate","C33",,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","26 (assumed)", +"serjeant3707","O=C(O)c1ccccc1OP(=O)(O)O","InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)","pKa2",3.69,25,"I=0.1(KNO3)","E3bg","Approximate","M99",,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3707","O=C(O)c1ccccc1OP(=O)(O)O","InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)","pKa3",6.61,25,"I=0.1(KNO3)","E3bg","Approximate","M99",,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3707","O=C(O)c1ccccc1OP(=O)(O)O","InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)","pKa2",3.6,34.9,"I=0.1(KNO3)","E3bg","Approximate","M99",,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3707","O=C(O)c1ccccc1OP(=O)(O)O","InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)","pKa3",6.45,34.9,"I=0.1(KNO3)","E3bg","Approximate","M99",,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3708","O=C(O)c1cccc(OP(=O)(O)O)c1","InChI=1S/C7H7O6P/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)","pKa1",0.85,26,"C=0.1, I=0.1","E3bg","Uncertain","C31",,,"benzoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3708","O=C(O)c1cccc(OP(=O)(O)O)c1","InChI=1S/C7H7O6P/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)","pKa2",3.91,26,"C=0.01, I=0.1 +pK1 was determined in 10% dioxan-water. Value was corrected to 100% water","E3bg","Approximate","C31",,,"benzoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","26 (assumed)", +"serjeant3708","O=C(O)c1cccc(OP(=O)(O)O)c1","InChI=1S/C7H7O6P/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)","pKa3",5.9,26,"C=0.01, I=0.1 +pK1 was determined in 10% dioxan-water. Value was corrected to 100% water","E3bg","Approximate","C31",,,"benzoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","26 (assumed)", +"serjeant3709","O=C(O)c1ccc(OP(=O)(O)O)cc1","InChI=1S/C7H7O6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)","pKa1",0.88,26,"C=0.1, I=0.1","E3bg","Uncertain","C31",,,"benzoic acid, 4-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3709","O=C(O)c1ccc(OP(=O)(O)O)cc1","InChI=1S/C7H7O6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)","pKa2",4.2,26,"C=0.01, I=0.1 +pK1 was determined in 10% dioxan-water. Value was corrected to 100% water","E3bg","Approximate","C31",,,"benzoic acid, 4-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","26 (assumed)", +"serjeant3709","O=C(O)c1ccc(OP(=O)(O)O)cc1","InChI=1S/C7H7O6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)","pKa3",5.9,26,"C=0.01, I=0.1 +pK1 was determined in 10% dioxan-water. Value was corrected to 100% water","E3bg","Approximate","C31",,,"benzoic acid, 4-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","26 (assumed)", +"serjeant3710","NC(=S)c1ccccc1","InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)","pKa1",12.8,"not_stated","C=0.00001","O5","Uncertain","W4",,,"Benzenecarbothioamide","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thiobenzamide","serjeant",,"A",, +"serjeant3711","NC(=NO)c1ccccc1","InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)","pKaH1",5.1,,"I=0.2","E","Approximate","M47",,,"Benzenecarboxamide oxime","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3711","NC(=NO)c1ccccc1","InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)","pKa1",11.83,,"I=0.2","E","Approximate","M47",,,"Benzenecarboxamide oxime","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3712","NNC(=O)c1ccccc1","InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)","pKa1",3.05,25,"Mixed constant(?)","E3bg","Uncertain","T43",,,"Benzohydrazide","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3712","NNC(=O)c1ccccc1","InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)","pK(NH)",12.52,25,"Mixed constant(?)","O5","Uncertain","T43",,,"Benzohydrazide","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant3713","CCc1n[nH]c2nc(N)nc(=O)c-2n1","InChI=1S/C7H8N6O/c1-2-3-9-4-5(13-12-3)10-7(8)11-6(4)14/h2H2,1H3,(H3,8,10,11,13,14)","pKaH1",1.15,20,"I=0.01, mixed constants","O5","Approximate","B139",,,"pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one, 7-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3713","CCc1n[nH]c2nc(N)nc(=O)c-2n1","InChI=1S/C7H8N6O/c1-2-3-9-4-5(13-12-3)10-7(8)11-6(4)14/h2H2,1H3,(H3,8,10,11,13,14)","pKa1",7,20,"I=0.01, mixed constants","O5","Approximate","B139",,,"pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one, 7-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3714","COc1cccc(S)c1","InChI=1S/C7H8OS/c1-8-6-3-2-4-7(9)5-6/h2-5,9H,1H3","pKa1",6.385,25,"m=0.0001","O5a","Reliable","D28",,,"benzenethiol, 3-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3715","COc1ccc(S)cc1","InChI=1S/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3","pKa1",6.775,25,"m=0.001, I<0.15","O5a","Reliable","D28",,,"benzenethiol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3716","CSc1ccccc1O","InChI=1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","pKa1",9.3,,"Conditions not stated","O5","Uncertain","B179",,,"phenol, 2-methylthio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3717","CSc1cccc(O)c1","InChI=1S/C7H8OS/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3","pKa1",9.42,25,,"E3ag","Approximate","B104",,,"phenol, 3-methylthio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3718","CSc1ccc(O)cc1","InChI=1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","pKa1",9.47,25,"I=0.1 (KCl), mixed constant","E3ag","Approximate","B104",,,"phenol, 4-methylthio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3718","CSc1ccc(O)cc1","InChI=1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3","pKa1",9.53,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","H51",,,"phenol, 4-methylthio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3719","NC(=O)c1cc(N)ccc1O","InChI=1S/C7H8N2O2/c8-4-1-2-6(10)5(3-4)7(9)11/h1-3,10H,8H2,(H2,9,11)","pKa1",9.11,25,"I=1.0(NaClO4), mixed constant","O5","Uncertain","A11",,,"benzenecarboxamide, 3-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3720","Nc1ccccc1C(=O)NO","InChI=1S/C7H8N2O2/c8-6-4-2-1-3-5(6)7(10)9-11/h1-4,11H,8H2,(H,9,10)","pKa1",9,30,,"E3bg","Uncertain","S117",,,"benzohydroxamic acid, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3721","Nc1ccc(C(=O)NO)cc1","InChI=1S/C7H8N2O2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,8H2,(H,9,10)","pKa1",9.42,25,"C=0.01 (?)","E3bg","Approximate","A10",,,"benzohydroxamic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3721","Nc1ccc(C(=O)NO)cc1","InChI=1S/C7H8N2O2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,8H2,(H,9,10)","pKa1",9.32,"not_stated","C=0.04, I=0.1(KCl)","E3bg","Uncertain","H2",,,"benzohydroxamic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3721","Nc1ccc(C(=O)NO)cc1","InChI=1S/C7H8N2O2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,8H2,(H,9,10)","pKa1",9.32,"not_stated","I=0.2(NaCl)","E3bg","Uncertain","C72",,,"benzohydroxamic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3722","CON=C1C=CC(=NO)C=C1","InChI=1S/C7H8N2O2/c1-11-9-7-4-2-6(8-10)3-5-7/h2-5,10H,1H3","pKa1",9.2,"not_stated","Mixed constant","O5","Uncertain","D35",,,"1,4-Benzoquinone dioxime 1-O-methyl ether","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3724","Cn1c(=O)c2[nH]cnc2n(C)c1=O","InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)","pKa1",8.68,20,"Conditions not stated","E3bg","Approximate","P55",,,"purine-2,6(1H,3H)-dione, 1,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3724","Cn1c(=O)c2[nH]cnc2n(C)c1=O","InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)","pKa1",8.5,,"Conditions not stated","O5","Uncertain","L39",,,"purine-2,6(1H,3H)-dione, 1,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3725","Cn1c(=O)[nH]c2ncn(C)c2c1=O","InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)","pKa1",8.6,,"Conditions not stated","O5","Uncertain","L39",,,"purine-2,6(1H,3H)-dione, 1,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3726","Cn1c(=O)[nH]c2c(ncn2C)c1=O","InChI=1S/C7H8N4O2/c1-10-3-8-4-5(10)9-7(13)11(2)6(4)12/h3H,1-2H3,(H,9,13)","pKa1",5.99,20,"Conditions not stated","E3bg","Approximate","P55",,,"purine-2,6(1H,3H)-dione, 1,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3726","Cn1c(=O)[nH]c2c(ncn2C)c1=O","InChI=1S/C7H8N4O2/c1-10-3-8-4-5(10)9-7(13)11(2)6(4)12/h3H,1-2H3,(H,9,13)","pKa1",6.3,,"Conditions not stated","O5","Uncertain","L39",,,"purine-2,6(1H,3H)-dione, 1,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3727","Cn1cnc2c1c(=O)[nH]c(=O)n2C","InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)","pKa1",10,20,"Conditions not stated","E3bg","Approximate","P55",,,"purine-2,6(1H,3H)-dione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3727","Cn1cnc2c1c(=O)[nH]c(=O)n2C","InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)","pKa1",11,,"Conditions not stated","O5","Uncertain","L39",,,"purine-2,6(1H,3H)-dione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3728","Cn1cnc2c(=O)[nH]c(=O)n(C)c21","InChI=1S/C7H8N4O2/c1-10-3-8-4-5(12)9-7(13)11(2)6(4)10/h3H,1-2H3,(H,9,12,13)","pKa1",10.14,20,"Conditions not stated","E3bg","Approximate","P55",,,"purine-2,6(1H,3H)-dione, 3,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3728","Cn1cnc2c(=O)[nH]c(=O)n(C)c21","InChI=1S/C7H8N4O2/c1-10-3-8-4-5(12)9-7(13)11(2)6(4)10/h3H,1-2H3,(H,9,12,13)","pKa1",10.5,,"Conditions not stated","O5","Uncertain","L39",,,"purine-2,6(1H,3H)-dione, 3,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3729","Cc1nc2c(=O)[nH]c(=O)[nH]c2n1C","InChI=1S/C7H8N4O2/c1-3-8-4-5(11(3)2)9-7(13)10-6(4)12/h1-2H3,(H2,9,10,12,13)","pKa1",6.2,20,"C=0.001","E3bg","Approximate","P49",,,"purine-2,6(1H,3H)-dione, 8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3730","CCn1cnc2c(=O)[nH]c(=O)[nH]c21","InChI=1S/C7H8N4O2/c1-2-11-3-8-4-5(11)9-7(13)10-6(4)12/h3H,2H2,1H3,(H2,9,10,12,13)","pKa1",6.14,20,"C=0.001","E3bg","Approximate","P53",,,"purine-2,6(1H,3H)-dione, 9-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3731","Cn1c(=O)c2cn[nH]c2n(C)c1=O","InChI=1S/C7H8N4O2/c1-10-5-4(3-8-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)","pKa1",9.26,20,"C=0.001","E3bg","Approximate","P59",,,"1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, 5,7-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3732","Cc1ccc(S(=O)O)cc1","InChI=1S/C7H8O2S/c1-6-2-4-7(5-3-6)10(8)9/h2-5H,1H3,(H,8,9)","pKa1",2.8,25,"I=0.005","E3bg","Uncertain","D23",,,"benzenesulfinic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3732","Cc1ccc(S(=O)O)cc1","InChI=1S/C7H8O2S/c1-6-2-4-7(5-3-6)10(8)9/h2-5H,1H3,(H,8,9)","pKa1",1.99,25,"I=0.005","E3bg","Uncertain","B179",,,"benzenesulfinic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3733","O=S(O)Cc1ccccc1","InChI=1S/C7H8O2S/c8-10(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9)","pKa1",1.45,20,"C=0.1, mixed constant","E3bg","Approximate","R54",,,"methanesulfinic acid, phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3734","CS(=O)c1ccccc1O","InChI=1S/C7H8O2S/c1-10(9)7-5-3-2-4-6(7)8/h2-5,8H,1H3","pKa1",7.6,25,"Conditions not stated","E3bg","Approximate","F25",,,"phenol, 2-methylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3734","CS(=O)c1ccccc1O","InChI=1S/C7H8O2S/c1-10(9)7-5-3-2-4-6(7)8/h2-5,8H,1H3","pKa1","~7.8",,"Conditions not stated","O5","Uncertain","B179",,,"phenol, 2-methylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3735","CS(=O)c1cccc(O)c1","InChI=1S/C7H8O2S/c1-10(9)7-4-2-3-6(8)5-7/h2-5,8H,1H3","pKa1",8.75,25,"I=0.01","E3bg","Approximate","B105",,,"phenol, 3-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3735","CS(=O)c1cccc(O)c1","InChI=1S/C7H8O2S/c1-10(9)7-4-2-3-6(8)5-7/h2-5,8H,1H3","pKa1",8.79,25,"I=0.01","E3bg","Approximate","F25",,,"phenol, 3-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3736","CS(=O)c1ccc(O)cc1","InChI=1S/C7H8O2S/c1-10(9)7-4-2-6(8)3-5-7/h2-5,8H,1H3","pKa1",8.28,25,"Mixed constant","E3bg","Approximate","B105",,,"phenol, 4-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3736","CS(=O)c1ccc(O)cc1","InChI=1S/C7H8O2S/c1-10(9)7-4-2-6(8)3-5-7/h2-5,8H,1H3","pKa1",8.43,25,"Mixed constant","E3bg","Approximate","F25",,,"phenol, 4-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3737","CCc1ccc(C(=O)O)s1","InChI=1S/C7H8O2S/c1-2-5-3-4-6(10-5)7(8)9/h3-4H,2H2,1H3,(H,8,9)","pKa1",3.7,25,"C=0.005; mixed constant","E3bg","Approximate","B188","Value in mixed solvent is also given",,"5-ethyl-2-Thiophenecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3738","Cc1ccc([Se](=O)O)cc1","InChI=1S/C7H8O2Se/c1-6-2-4-7(5-3-6)10(8)9/h2-5H,1H3,(H,8,9)","pKa1",4.55,25,"I=0.005, 4% methanol","E3bg","Approximate","D23",,,"benzeneseleninic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% methanol" +"serjeant3739","C=CCc1c(O)[nH]c(=O)[nH]c1=O","InChI=1S/C7H8N2O3/c1-2-3-4-5(10)8-7(12)9-6(4)11/h2H,1,3H2,(H3,8,9,10,11,12)","pKa1",4.78,25,,"E3bg","Approximate","M80","Thermodynamic quantities are also given",,"pyrimidine-2,4(1H,3H)-dione, 5-allyl-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3740","CNC(=O)c1nc(C=O)c(N)[nH]c1=O","InChI=1S/C7H8N4O3/c1-9-6(13)4-7(14)11-5(8)3(2-12)10-4/h2H,1H3,(H,9,13)(H3,8,11,14)","pKa1",6.01,20,"C=0.0001, I=0.01, mixed constant","O5","Approximate","A39",,,"2-Pyrazinecarboxamide, 5-amino-6-formyl-3,4-dihydro-N-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3741","O=c1[nH]c(=O)c2ncn(CCO)c2[nH]1","InChI=1S/C7H8N4O3/c12-2-1-11-3-8-4-5(11)9-7(14)10-6(4)13/h3,12H,1-2H2,(H2,9,10,13,14)","pKa1",5.93,20,"C=0.001","E3bg","Approximate","P53",,,"purine-2,6(1H,3H)-dione, 9-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3742","Cn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O","InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)","pKa1",5.75,"not_stated","Mixed constant","O5","Uncertain","B65",,,"purine-2,6,8(1H,3H,7H)-trione, 1,3-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3743","Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O","InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)","pKa1",5.5,"not_stated","Mixed constants","O5","Uncertain","D38",,,"purine-2,6,8(1H,3H,7H)-trione, 1,7-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3743","Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O","InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)","pKa2",10.6,"not_stated","Mixed constants","O5","Uncertain","D38",,,"purine-2,6,8(1H,3H,7H)-trione, 1,7-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3743","Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O","InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)","pKa1",5.7,,"Conditions not stated","O5","Uncertain","J13",,,"purine-2,6,8(1H,3H,7H)-trione, 1,7-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3743","Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O","InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)","pKa2",10.9,,"Conditions not stated","O5","Uncertain","J13",,,"purine-2,6,8(1H,3H,7H)-trione, 1,7-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3744","Cn1c(=O)[nH]c(=O)c2c1[nH]c(=O)n2C","InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)","pKa1",5.5,"not_stated","Mixed constant","O5","Uncertain","B65",,,"purine-2,6,8(1H,3H,7H)-trione, 3,7-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3744","Cn1c(=O)[nH]c(=O)c2c1[nH]c(=O)n2C","InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)","pKa2",">12","not_stated","Mixed constant","O5","Uncertain","B65",,,"purine-2,6,8(1H,3H,7H)-trione, 3,7-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3745","COc1ccc(S(=O)O)cc1","InChI=1S/C7H8O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5H,1H3,(H,8,9)","pKa1",2.72,25,"I=0.005","E3bg","Uncertain","D23",,,"benzenesulfinic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3746","Cc1ccc(S(=O)(=O)O)cc1","InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)","pKa1",-1.34,25,"Saturated aq. solution","NMR","Very uncertain","D39",,,"benzenesulfonic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3746a","CS(=O)(=O)c1ccc(O)cc1","InChI=1S/C7H8O3S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5,8H,1H3","pKa1",7.72,25,"No details",,"Uncertain","C76",,,"phenol, 4-mesyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3747","Cn1c(C(=O)O)cc(=O)n(C)c1=O","InChI=1S/C7H8N2O4/c1-8-4(6(11)12)3-5(10)9(2)7(8)13/h3H,1-2H3,(H,11,12)","pKa1",0.8,,"Conditions not stated","O5","Uncertain","F34",,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3748","Cc1cccc(C(N)=S)n1","InChI=1S/C7H8N2S/c1-5-3-2-4-6(9-5)7(8)10/h2-4H,1H3,(H2,8,10)","pKa1",12.62,25,"C=0.0001, I=0.07(KCl), mixed constant","O5","Approximate","T42",,,"2-Pyridinecarbothioamide, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3748","Cc1cccc(C(N)=S)n1","InChI=1S/C7H8N2S/c1-5-3-2-4-6(9-5)7(8)10/h2-4H,1H3,(H2,8,10)","pKa1",12.75,25,"C=0.0001, I=0.07(KCl), mixed constant","O5","Approximate","T42",,,"2-Pyridinecarbothioamide, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3749","CSc1ncc2[nH]c(C)nc2n1","InChI=1S/C7H8N4S/c1-4-9-5-3-8-7(12-2)11-6(5)10-4/h3H,1-2H3,(H,8,9,10,11)","pKaH2",-1.03,20,"C<0.0001, I=0.01","O5","Uncertain","B138",,,"purine, 8-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3749","CSc1ncc2[nH]c(C)nc2n1","InChI=1S/C7H8N4S/c1-4-9-5-3-8-7(12-2)11-6(5)10-4/h3H,1-2H3,(H,8,9,10,11)","pKaH1",2.83,20,"C<0.0001, I=0.01","O5","Approximate","B138",,,"purine, 8-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH","20 (assumed)", +"serjeant3749","CSc1ncc2[nH]c(C)nc2n1","InChI=1S/C7H8N4S/c1-4-9-5-3-8-7(12-2)11-6(5)10-4/h3H,1-2H3,(H,8,9,10,11)","pKa1",9.58,20,"C<0.0001, I=0.01","O5","Approximate","B138",,,"purine, 8-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3750","NCc1ccccc1O","InChI=1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5,8H2","pK(OH)",8.89,25,"I=0.1 (KCl), mixed constant","O5","Approximate","E20",,,"phenol, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant3751","NCc1cccc(O)c1","InChI=1S/C7H9NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H,5,8H2","pK(OH)",9.06,25,"I=0.1(KCl), mixed constant","O5","Approximate","E20",,,"phenol, 3-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant3752","NCc1ccc(O)cc1","InChI=1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5,8H2","pK(OH)",9.14,25,"I=0.1(KCl), mixed constant","O5","Approximate","E20",,,"phenol, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant3753","NNC(=O)Cc1ccncc1","InChI=1S/C7H9N3O/c8-10-7(11)5-6-1-3-9-4-2-6/h1-4H,5,8H2,(H,10,11)","pK(NH)",11.07,25,"Mixed constant (?)","E3bg","Uncertain","T43",,,"acetohydrazide, 2-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant3754","CN(O)N=Nc1ccccc1","InChI=1S/C7H9N3O/c1-10(11)9-8-7-5-3-2-4-6-7/h2-6,11H,1H3","pKa1",12.11,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Uncertain","D54",,,"triazen-3-ol, 3-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3755","CC1=Nc2c([nH]c(N)nc2=O)NC1","InChI=1S/C7H9N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H2,1H3,(H4,8,9,11,12,13)","pKaH1",3.2,22,"I=0.1, mixed constants","O5","Uncertain","W26",,,"pteridin-4(1H)-one, 2-amino-7,8-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3755","CC1=Nc2c([nH]c(N)nc2=O)NC1","InChI=1S/C7H9N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H2,1H3,(H4,8,9,11,12,13)","pKa1",10.6,22,"C=0.01-0.02","E3bg","Uncertain","W26",,,"pteridin-4(1H)-one, 2-amino-7,8-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","22 (assumed)", +"serjeant3756a","[C@@H]12C(NC([C@H]2CCC1)=O)=O","InChI=1S/C7H9NO2/c9-6-4-2-1-3-5(4)7(10)8-6/h4-5H,1-3H2,(H,8,9,10)/t4-,5+","pKa1",9.53,,"Conditions not stated","E3bg","Uncertain","C62",,,"3-Azabicyclo[3.3.0]octane-2,4-dione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3757","NCc1cccc(O)c1O","InChI=1S/C7H9NO2/c8-4-5-2-1-3-6(9)7(5)10/h1-3,9-10H,4,8H2","pKa1",8.3,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"1,2-Benzenediol, 3-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3758","NCc1ccc(O)c(O)c1","InChI=1S/C7H9NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H,4,8H2","pKa1",8.6,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"1,2-Benzenediol, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3759","COc1ccc(O)c(N)c1","InChI=1S/C7H9NO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3","pKa1",10.2,10,"I=0.1 (KCl), mixed constant","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"phenol, 2-amino-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3759","COc1ccc(O)c(N)c1","InChI=1S/C7H9NO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3","pKa1",10.07,20,"I=0.1 (KCl), mixed constant","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"phenol, 2-amino-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3759","COc1ccc(O)c(N)c1","InChI=1S/C7H9NO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3","pKa1",9.94,30,"I=0.1 (KCl), mixed constant","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"phenol, 2-amino-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3759","COc1ccc(O)c(N)c1","InChI=1S/C7H9NO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3","pKa1",10.07,20,"I=0.1, mixed constant(?)","E3bg","Uncertain","S128",,,"phenol, 2-amino-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3761","Cc1ccc(P(O)O)cc1","InChI=1S/C7H9O2P/c1-6-2-4-7(5-3-6)10(8)9/h2-5,8-9H,1H3","pKa1",1.83,25,"C=0.05, mixed constant","E3bg","Uncertain","Q1",,,"phenylphosphonous acid, 4-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3762","Cc1cc(=O)n(O)c(O)c1C","InChI=1S/C7H9NO3/c1-4-3-6(9)8(11)7(10)5(4)2/h3,10-11H,1-2H3","pKa1",5.05,,"Conditions not stated","E3bg","Uncertain","A50",,,"pyridin-2(1H)-one, 1,6-dihydroxy-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3762","Cc1cc(=O)n(O)c(O)c1C","InChI=1S/C7H9NO3/c1-4-3-6(9)8(11)7(10)5(4)2/h3,10-11H,1-2H3","pKa2",10.35,,"Conditions not stated","E3bg","Uncertain","A50",,,"pyridin-2(1H)-one, 1,6-dihydroxy-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3763","NC(=O)C(C(N)=O)C1NC(=O)Nc2nn[nH]c21","InChI=1S/C7H9N7O3/c8-4(15)1(5(9)16)2-3-6(13-14-12-3)11-7(17)10-2/h1-2H,(H2,8,15)(H2,9,16)(H3,10,11,12,13,14,17)","pKa1",7.84,20,"C=0.00002","O5","Approximate","A33",,,"propanediamide, 2-(4,5,6,7-tetrahydro-5-oxo-1H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3764","O=P(O)(O)Cc1ccccc1","InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)","pKa1",1.8,17,"C=0.02","E3bg","Uncertain","L21",,,"Benzylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3764","O=P(O)(O)Cc1ccccc1","InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)","pKa2",7.4,17,"C=0.02","E3bg","Uncertain","L21",,,"Benzylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3764","O=P(O)(O)Cc1ccccc1","InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)","pKa1",2.3,"not_stated","C=0.05","E3bg","Uncertain","C38","Value in mixed solvent is also given",,"Benzylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3764","O=P(O)(O)Cc1ccccc1","InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)","pKa2",7.55,"not_stated","C=0.05","E3bg","Uncertain","C38","Value in mixed solvent is also given",,"Benzylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3764a","CP(=O)(O)Oc1ccccc1","InChI=1S/C7H9O3P/c1-11(8,9)10-7-5-3-2-4-6-7/h2-6H,1H3,(H,8,9)","pKa1",1.39,"not_stated","C=0.1","E3bg","Uncertain","B44",,,"Phenyl hydrogen methylphosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3764a","CP(=O)(O)Oc1ccccc1","InChI=1S/C7H9O3P/c1-11(8,9)10-7-5-3-2-4-6-7/h2-6H,1H3,(H,8,9)","pKa1",1.47,"not_stated","C=0.001","O5","Uncertain","B44",,,"Phenyl hydrogen methylphosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3765","O=[As](O)(O)Cc1ccccc1","InChI=1S/C7H9AsO3/c9-8(10,11)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)","pKa1",4.43,"not_stated","Mixed constants","E3bg","Uncertain","C42",,,"Benzylarsonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3765","O=[As](O)(O)Cc1ccccc1","InChI=1S/C7H9AsO3/c9-8(10,11)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)","pKa2",7.51,"not_stated","Mixed constants","E3bg","Uncertain","C42",,,"Benzylarsonic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3766","CCOC(=O)C1=C(O)CNC1=O","InChI=1S/C7H9NO4/c1-2-12-7(11)5-4(9)3-8-6(5)10/h9H,2-3H2,1H3,(H,8,10)","pKa1",2.34,,"Conditions not stated","O5","Uncertain","M109",,,"Ethyl 4-hydroxy-2-oxo-3-pyrroline-3-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3768","O=P(O)(O)OCc1ccccc1","InChI=1S/C7H9O4P/c8-12(9,10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)","pKa1",1.59,,"C=0.0008-0.0011","O2","Approximate","K66",,,"Benzyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3768","O=P(O)(O)OCc1ccccc1","InChI=1S/C7H9O4P/c8-12(9,10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)","pKa2",6.12,,"C=0.0008-0.0011","O2","Approximate","K66",,,"Benzyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3769","O=P(O)(O)COc1ccccc1","InChI=1S/C7H9O4P/c8-12(9,10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)","pKa1",1.37,20,"Mixed constants (?)","O5","Approximate","P60",,,"Phenoxymethylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3769","O=P(O)(O)COc1ccccc1","InChI=1S/C7H9O4P/c8-12(9,10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)","pKa2",6.84,20,"I=0.02","E3bg","Approximate","P60",,,"Phenoxymethylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A","20 (assumed)", +"serjeant3769","O=P(O)(O)COc1ccccc1","InChI=1S/C7H9O4P/c8-12(9,10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)","pKa2",6.82,20,"I=0.01-0.02","O5","Approximate","P60",,,"Phenoxymethylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A","20 (assumed)", +"serjeant3769","O=P(O)(O)COc1ccccc1","InChI=1S/C7H9O4P/c8-12(9,10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)","pKa1",1.38,"not_stated","Mixed constants (?)",,,"M51",,,"Phenoxymethylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3769","O=P(O)(O)COc1ccccc1","InChI=1S/C7H9O4P/c8-12(9,10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)","pKa2",6.75,"not_stated","Mixed constants (?)",,,"M51",,,"Phenoxymethylphosphonic acid","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3770","Cc1ccc(OP(=O)(O)O)cc1","InChI=1S/C7H9O4P/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H2,8,9,10)","pKa1",1.64,"not_stated","C=0.005, I=0.025, mixed constants, 7% ethanol","E3bg","Uncertain","M57",,,"p-Tolyl dihydrogen phosphate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant3770","Cc1ccc(OP(=O)(O)O)cc1","InChI=1S/C7H9O4P/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H2,8,9,10)","pKa2",6.45,"not_stated","C=0.005, I=0.025, mixed constants, 7% ethanol","E3bg","Uncertain","M57",,,"p-Tolyl dihydrogen phosphate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant3771","Cc1cc(C)n(CC(=O)O)n1","InChI=1S/C7H10N2O2/c1-5-3-6(2)9(8-5)4-7(10)11/h3H,4H2,1-2H3,(H,10,11)","pKa1",3.9,25,"C=0.01","E3bg","Uncertain","H1",,,"acetic acid, 2-(3,5-dimethyl-1-pyrazolyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","room temp.", +"serjeant3772","Cc1c(C)n(C)c(=O)[nH]c1=O","InChI=1S/C7H10N2O2/c1-4-5(2)9(3)7(11)8-6(4)10/h1-3H3,(H,8,10,11)","pKa1",10.4,,,,,"D48",,,"pyrimidine-2,4(1H,3H)-dione, 1,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3773","Cc1[nH]c(=O)n(C)c(=O)c1C","InChI=1S/C7H10N2O2/c1-4-5(2)8-7(11)9(3)6(4)10/h1-3H3,(H,8,11)","pKa1",10.8,,,,,"D48",,,"pyrimidine-2,4(1H,3H)-dione, 3,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3774","Nc1nccc(CC(N)C(=O)O)n1","InChI=1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)","pKaH2",2.4,,"Conditions not stated","E3bg","Uncertain","B46",,,"propanoic acid, 2-amino-3-(2-amino-4-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Lathytine","serjeant",,"AH",, +"serjeant3774","Nc1nccc(CC(N)C(=O)O)n1","InChI=1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)","pKaH1",4.1,,"Conditions not stated","E3bg","Uncertain","B46",,,"propanoic acid, 2-amino-3-(2-amino-4-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Lathytine","serjeant",,"AH",, +"serjeant3774","Nc1nccc(CC(N)C(=O)O)n1","InChI=1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)","pKa1",9,,"Conditions not stated","E3bg","Uncertain","B46",,,"propanoic acid, 2-amino-3-(2-amino-4-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Lathytine","serjeant",,"A",, +"serjeant3775","CC1CC(=NO)C(=O)C(=NO)C1","InChI=1S/C7H10N2O3/c1-4-2-5(8-11)7(10)6(3-4)9-12/h4,11-12H,2-3H2,1H3","pKa1",8.5,25,"C=0.01, I=0.1(KCl)","E3bg","Uncertain","J11",,,"1,2,3-Cyclohexanetrione, 1,3-dioxime, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3776","CC1(C(=O)O)CCC(C#N)N1O","InChI=1S/C7H10N2O3/c1-7(6(10)11)3-2-5(4-8)9(7)12/h5,12H,2-3H2,1H3,(H,10,11)","pKa1",3.6,,"Conditions not stated","E3bg","Uncertain","B101",,,"2-Pyrrolidinecarboxylic acid, 5-cyano-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3777","O=C(O)C1CCC(=NO)C(=NO)C1","InChI=1S/C7H10N2O4/c10-7(11)4-1-2-5(8-12)6(3-4)9-13/h4,12-13H,1-3H2,(H,10,11)","pKa1",4.85,"not_stated",,"E3bg","Uncertain","B19",,,"cyclohexanecarboxylic acid, 3,4-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3777","O=C(O)C1CCC(=NO)C(=NO)C1","InChI=1S/C7H10N2O4/c10-7(11)4-1-2-5(8-12)6(3-4)9-13/h4,12-13H,1-3H2,(H,10,11)","pKa2",10.45,"not_stated",,"O5","Uncertain","B19",,,"cyclohexanecarboxylic acid, 3,4-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3777","O=C(O)C1CCC(=NO)C(=NO)C1","InChI=1S/C7H10N2O4/c10-7(11)4-1-2-5(8-12)6(3-4)9-13/h4,12-13H,1-3H2,(H,10,11)","pKa3",12.37,"not_stated",,"O5","Uncertain","B19",,,"cyclohexanecarboxylic acid, 3,4-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3779","O=C(O)CCC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C7H10N2O8/c10-5(11)1-3-7(8(14)15,9(16)17)4-2-6(12)13/h1-4H2,(H,10,11)(H,12,13)","pKa1",3.52,21,"C=0.01, mixed constants","E3bg","Uncertain","N37",,,"heptanedioic acid, 4,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3779","O=C(O)CCC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C7H10N2O8/c10-5(11)1-3-7(8(14)15,9(16)17)4-2-6(12)13/h1-4H2,(H,10,11)(H,12,13)","pKa2",4.96,21,"C=0.01, mixed constants","E3bg","Uncertain","N37",,,"heptanedioic acid, 4,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3780","COC(=O)CCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C7H10N4O10/c1-21-6(12)2-3-7(10(17)18,11(19)20)4-5(8(13)14)9(15)16/h5H,2-4H2,1H3","pKa1",1.13,20,"Aq. HClO4 solution, Ho scale","O6","Uncertain","T58a",,,"Methyl 4,4,6,6-tetranitrohexanoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"HClO4" +"serjeant3781","CNc1nc(=O)n(C)cc1C","InChI=1S/C7H11N3O/c1-5-4-10(3)7(11)9-6(5)8-2/h4H,1-3H3,(H,8,9,11)","pKa1",4.57,20,,"O5","Uncertain","K65",,,"pyrimidin-2(1H)-one, 1,5-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3782","CN(C)c1ccn(C)c(=O)n1","InChI=1S/C7H11N3O/c1-9(2)6-4-5-10(3)7(11)8-6/h4-5H,1-3H3","pKa1",4.2,22,,"O5","Uncertain","S141",,,"pyrimidin-2(1H)-one, 4-dimethylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3783","CC1CNc2[nH]c(N)nc(=O)c2N1","InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3,10H,2H2,1H3,(H4,8,9,11,12,13)","pKaH1",5.4,22,"C=0.01-0.02","E3bg","Uncertain","W26",,,"pteridin-4(1H)-one, 2-amino-5,6,7,8-tetrahydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3783","CC1CNc2[nH]c(N)nc(=O)c2N1","InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3,10H,2H2,1H3,(H4,8,9,11,12,13)","pKa1",10.5,22,"C=0.01-0.02","E3bg","Uncertain","W26",,,"pteridin-4(1H)-one, 2-amino-5,6,7,8-tetrahydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3785","Cc1cn(C)c(=O)nc1NNC(N)=O","InChI=1S/C7H11N5O2/c1-4-3-12(2)7(14)9-5(4)10-11-6(8)13/h3H,1-2H3,(H3,8,11,13)(H,9,10,14)","pKa1",3.6,,"Conditions not stated","O5","Uncertain","J8",,,"pyrimidin-2(1H)-one, 1,5-dimethyl-4-semicarbazido-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3786b","Cl[C@@H]1CC[C@H](CC1)C(=O)O","InChI=1S/C7H11ClO2/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4H2,(H,9,10)/t5-,6-","pKa1",4.58,25,"C=0.01","E3bg","Approximate","S69","Values in mixed solvents are also given",,"cyclohexanecarboxylic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3787","CC1CC(=NO)C(=NO)C(=NO)C1","InChI=1S/C7H11N3O3/c1-4-2-5(8-11)7(10-13)6(3-4)9-12/h4,11-13H,2-3H2,1H3","pKa1",8.16,25,"Concentration constants","E3d","Uncertain","H4",,,"1,2,3-Cyclohexanetrione, trioxime, 5-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3787","CC1CC(=NO)C(=NO)C(=NO)C1","InChI=1S/C7H11N3O3/c1-4-2-5(8-11)7(10-13)6(3-4)9-12/h4,11-13H,2-3H2,1H3","pKa2",11.3,25,"Concentration constants","E3d","Uncertain","H4",,,"1,2,3-Cyclohexanetrione, trioxime, 5-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3787","CC1CC(=NO)C(=NO)C(=NO)C1","InChI=1S/C7H11N3O3/c1-4-2-5(8-11)7(10-13)6(3-4)9-12/h4,11-13H,2-3H2,1H3","pKa1",8,25,"C=0.01, I=0.1 (KCl)","E3bg","Uncertain","J11",,,"1,2,3-Cyclohexanetrione, trioxime, 5-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3788","CONc1cc(=O)n(C)c(=O)n1C","InChI=1S/C7H11N3O3/c1-9-5(8-13-3)4-6(11)10(2)7(9)12/h4,8H,1-3H3","pKa1",10.58,20,"C=0.001","E3bg","Approximate","P51",,,"pyrimidine-2,4(1H,3H)-dione, 6-methoxyamino-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3789","C=CCN(CC(=O)O)CC(=O)O","InChI=1S/C7H11NO4/c1-2-3-8(4-6(9)10)5-7(11)12/h2H,1,3-5H2,(H,9,10)(H,11,12)","pKaH1",2.43,25,"C=0.01, I=0.1(KCl), concentration constants","E3bg","Approximate","S97",,,"3-Azapentanedioic acid, 3-allyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-allyl","serjeant",,"AH",, +"serjeant3789","C=CCN(CC(=O)O)CC(=O)O","InChI=1S/C7H11NO4/c1-2-3-8(4-6(9)10)5-7(11)12/h2H,1,3-5H2,(H,9,10)(H,11,12)","pKa1",9.28,25,"C=0.01, I=0.1(KCl), concentration constants","E3bg","Approximate","S97",,,"3-Azapentanedioic acid, 3-allyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-allyl","serjeant",,"A",, +"serjeant3790","O=C(O)C1CCCC(C(=O)O)N1","InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)","pKaH1",2.87,30,"I=0.1 (KCl), mixed constants","E3bg","Approximate","T32",,,"2,6-Piperidinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant3790","O=C(O)C1CCCC(C(=O)O)N1","InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)","pKa1",9.92,30,"I=0.1 (KCl), mixed constants","E3bg","Approximate","T32",,,"2,6-Piperidinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3792","O=C(O)CCN(CC(=O)O)CC(=O)O","InChI=1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)","pKaH1",1.9,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","U8",,,"3-carboxymethyl-3-Azahexanedioic acid","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-carboxyethyl)","serjeant",,"AH",, +"serjeant3792","O=C(O)CCN(CC(=O)O)CC(=O)O","InChI=1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)","pKa1",3.71,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","U8",,,"3-carboxymethyl-3-Azahexanedioic acid","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-carboxyethyl)","serjeant",,"A",, +"serjeant3792","O=C(O)CCN(CC(=O)O)CC(=O)O","InChI=1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)","pKa2",9.61,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","U8",,,"3-carboxymethyl-3-Azahexanedioic acid","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-carboxyethyl)","serjeant",,"A",, +"serjeant3793","CC(C(=O)O)N(CC(=O)O)CC(=O)O","InChI=1S/C7H11NO6/c1-4(7(13)14)8(2-5(9)10)3-6(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)","pKaH1",1.57,20,"I=0.1 (KCl), concentration constants","E3bg","Uncertain","I14",,,"3-Azapentanedioic acid,3-carboxymethyl-2-methyl-","['chemaxon_nickname1', 'manual_only_one']",2,"Iminodiacetic acid, N-(1-carboxyethyl)","serjeant",,"AH",, +"serjeant3793","CC(C(=O)O)N(CC(=O)O)CC(=O)O","InChI=1S/C7H11NO6/c1-4(7(13)14)8(2-5(9)10)3-6(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)","pKa1",2.46,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","I14",,,"3-Azapentanedioic acid,3-carboxymethyl-2-methyl-","['chemaxon_nickname1', 'manual_only_one']",2,"Iminodiacetic acid, N-(1-carboxyethyl)","serjeant",,"A","20 (assumed)", +"serjeant3793","CC(C(=O)O)N(CC(=O)O)CC(=O)O","InChI=1S/C7H11NO6/c1-4(7(13)14)8(2-5(9)10)3-6(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)","pKa2",10.47,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","I14",,,"3-Azapentanedioic acid,3-carboxymethyl-2-methyl-","['chemaxon_nickname1', 'manual_only_one']",2,"Iminodiacetic acid, N-(1-carboxyethyl)","serjeant",,"A","20 (assumed)", +"serjeant3794","O=C(O)CCC(CCC(=O)O)[N+](=O)[O-]","InChI=1S/C7H11NO6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)","pKa1",4,21,"C=0.01, mixed constant","E3bg","Uncertain","N37",,,"heptanedioic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3794","O=C(O)CCC(CCC(=O)O)[N+](=O)[O-]","InChI=1S/C7H11NO6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)","pKa2",5.24,21,"C=0.01, mixed constant","E3bg","Uncertain","N37",,,"heptanedioic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3795","O=C(O)CN(CC(=O)O)C(CO)C(=O)O","InChI=1S/C7H11NO7/c9-3-4(7(14)15)8(1-5(10)11)2-6(12)13/h4,9H,1-3H2,(H,10,11)(H,12,13)(H,14,15)","pKaH1",2.2,20,,"E",,"E22",,,"3-Azapentanedioic acid, 3-carboxymethyl-2-hydroxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"DL-Serine-N,N-diacetic acid","serjeant",,"AH",, +"serjeant3795","O=C(O)CN(CC(=O)O)C(CO)C(=O)O","InChI=1S/C7H11NO7/c9-3-4(7(14)15)8(1-5(10)11)2-6(12)13/h4,9H,1-3H2,(H,10,11)(H,12,13)(H,14,15)","pKa1",2.62,20,,"E",,"E22",,,"3-Azapentanedioic acid, 3-carboxymethyl-2-hydroxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"DL-Serine-N,N-diacetic acid","serjeant",,"A",, +"serjeant3795","O=C(O)CN(CC(=O)O)C(CO)C(=O)O","InChI=1S/C7H11NO7/c9-3-4(7(14)15)8(1-5(10)11)2-6(12)13/h4,9H,1-3H2,(H,10,11)(H,12,13)(H,14,15)","pKa2",9.2,20,,"E",,"E22",,,"3-Azapentanedioic acid, 3-carboxymethyl-2-hydroxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"DL-Serine-N,N-diacetic acid","serjeant",,"A",, +"serjeant3796","S=C(S)OC1CCCCC1","InChI=1S/C7H12OS2/c9-7(10)8-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)","pKa1",2.05,,"Conditions not stated","O5","Uncertain","Z2",,,"methanedithioic acid, cyclohexyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, cyclohexyl","serjeant",,"A",, +"serjeant3797","ON=C1CCCCCC1=NO","InChI=1S/C7H12N2O2/c10-8-6-4-2-1-3-5-7(6)9-11/h10-11H,1-5H2","pKa1",10.7,20,,"O5","Uncertain","B18",,,"1,2-Cycloheptanedione dioxime","['manual_inconsistent']",1,,"serjeant",,"A","20-25", +"serjeant3797","ON=C1CCCCCC1=NO","InChI=1S/C7H12N2O2/c10-8-6-4-2-1-3-5-7(6)9-11/h10-11H,1-5H2","pKa2",12.3,20,,"O5","Uncertain","B18",,,"1,2-Cycloheptanedione dioxime","['manual_inconsistent']",1,,"serjeant",,"A","20-25", +"serjeant3797","ON=C1CCCCCC1=NO","InChI=1S/C7H12N2O2/c10-8-6-4-2-1-3-5-7(6)9-11/h10-11H,1-5H2","pKa1",10.65,,,"O",,"S15",,,"1,2-Cycloheptanedione dioxime","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3797","ON=C1CCCCCC1=NO","InChI=1S/C7H12N2O2/c10-8-6-4-2-1-3-5-7(6)9-11/h10-11H,1-5H2","pKa2",12.21,,,"O",,"S15",,,"1,2-Cycloheptanedione dioxime","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3798","CC1(CCCCC(=O)O)N=N1","InChI=1S/C7H12N2O2/c1-7(8-9-7)5-3-2-4-6(10)11/h2-5H2,1H3,(H,10,11)","pKa1",4.7,25,,"E3bg","Uncertain","C57",,,"pentanoic acid, 5-(3-methyl-3H-diazirin-3-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Heptanoic acid,6,6-(N,N')azo","serjeant",,"A",, +"serjeant3799","C=CCCCSCC(=O)O","InChI=1S/C7H12O2S/c1-2-3-4-5-10-6-7(8)9/h2H,1,3-6H2,(H,8,9)","pKa1",3.739,25,"C=0.001, I=0.10(KNO3), concentration constant","E3bg","Approximate","P40",,,"acetic acid, 4-pentenylthio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3800","CC(SC(C)(C)C(=O)O)C(=O)O","InChI=1S/C7H12O4S/c1-4(5(8)9)12-7(2,3)6(10)11/h4H,1-3H3,(H,8,9)(H,10,11)","pKa1",3.6,25,"C<0.001","E3bg","Approximate","S93",,,"3-Thiapentanedioic acid, 2,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.5", +"serjeant3800","CC(SC(C)(C)C(=O)O)C(=O)O","InChI=1S/C7H12O4S/c1-4(5(8)9)12-7(2,3)6(10)11/h4H,1-3H3,(H,8,9)(H,10,11)","pKa2",4.31,25,"C<0.001","E3bg","Approximate","S93",,,"3-Thiapentanedioic acid, 2,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.5", +"serjeant3801","CCOC(=O)CSC(C)C(=O)O","InChI=1S/C7H12O4S/c1-3-11-6(8)4-12-5(2)7(9)10/h5H,3-4H2,1-2H3,(H,9,10)","pKa1",3.71,25,,"E3ag","Approximate","S92,S93",,,"3-Thiapentanoic acid, 5-ethoxy-2-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3802","CCOC(=O)C(C)SCC(=O)O","InChI=1S/C7H12O4S/c1-3-11-7(10)5(2)12-4-6(8)9/h5H,3-4H2,1-2H3,(H,8,9)","pKa1",3.77,25,"C=0.00075","E3bg","Approximate","S93,S92",,,"3-Thiapentanoic acid, 5-ethoxy-4-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.5", +"serjeant3804","O=C(O)CSCCCSCC(=O)O","InChI=1S/C7H12O4S2/c8-6(9)4-12-2-1-3-13-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)","pKa1",3.44,,"I=0.1(NaClO4), mixed constants","E3bg","Uncertain","O21",,,"3,7-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3804","O=C(O)CSCCCSCC(=O)O","InChI=1S/C7H12O4S2/c8-6(9)4-12-2-1-3-13-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)","pKa2",4.25,,"I=0.1(NaClO4), mixed constants","E3bg","Uncertain","O21",,,"3,7-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3805","O=C(O)CCSCSCCC(=O)O","InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)","pKa1",4.08,20,"I=0.1(NaClO4), mixed constants","E3bg","Uncertain","O21",,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3805","O=C(O)CCSCSCCC(=O)O","InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)","pKa2",4.86,20,"I=0.1(NaClO4), mixed constants","E3bg","Uncertain","O21",,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3805","O=C(O)CCSCSCCC(=O)O","InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)","pKa1",3.94,20,"I=0.3","E3bg","Uncertain","O21",,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3805","O=C(O)CCSCSCCC(=O)O","InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)","pKa1",3.97,20,"I=0.05","E3bg","Uncertain","O21",,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3805","O=C(O)CCSCSCCC(=O)O","InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)","pKa2",4.75,20,"I=0.05","E3bg","Uncertain","O21",,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3805","O=C(O)CCSCSCCC(=O)O","InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)","pKa2",4.69,20,"I=0.1","E3bg","Uncertain","O21",,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3806","O=C(NO)C1CCCCC1","InChI=1S/C7H13NO2/c9-7(8-10)6-4-2-1-3-5-6/h6,10H,1-5H2,(H,8,9)","pKa1",9.75,"not_stated","I=0.2(NaCl)","E3bg","Uncertain","C72",,,"Cyclohexanecarbohydroxamic acid","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3807a","C[C@@H]1C[C@@H](NCC1)C(=O)O","InChI=1S/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6+/m0/s1","pKaH1",2.27,20,"C=0.004","E3bg","Approximate","C3",,,"2-Piperidinecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant3807a","C[C@@H]1C[C@@H](NCC1)C(=O)O","InChI=1S/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6+/m0/s1","pKa1",10.74,20,"C=0.004","E3bg","Approximate","C3",,,"2-Piperidinecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3807b","C[C@H]1C[C@@H](NCC1)C(=O)O","InChI=1S/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m1/s1","pKaH1",2.28,20,"C=0.004","E3bg","Approximate","C3",,,"2-Piperidinecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH","20 (assumed)", +"serjeant3807b","C[C@H]1C[C@@H](NCC1)C(=O)O","InChI=1S/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m1/s1","pKa1",10.74,20,"C=0.004","E3bg","Approximate","C3",,,"2-Piperidinecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","20 (assumed)", +"serjeant3808","CC1CC(=O)N(O)C1(C)C","InChI=1S/C7H13NO2/c1-5-4-6(9)8(10)7(5,2)3/h5,10H,4H2,1-3H3","pKa1",8.85,,"Conditions not stated","E3bg","Uncertain","B101",,,"2-Pyrrolidinone, 1-hydroxy-4,5,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3809","NCCCCC1NC(=O)NC1=O","InChI=1S/C7H13N3O2/c8-4-2-1-3-5-6(11)10-7(12)9-5/h5H,1-4,8H2,(H2,9,10,11,12)","pKaH1",8.9,25,,"E3bg","Uncertain","R40",,,"imidazolidine-2,4-dione, 5-(4-aminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3809","NCCCCC1NC(=O)NC1=O","InChI=1S/C7H13N3O2/c8-4-2-1-3-5-6(11)10-7(12)9-5/h5H,1-4,8H2,(H2,9,10,11,12)","pKa1",10.6,25,,"E3bg","Uncertain","R40",,,"imidazolidine-2,4-dione, 5-(4-aminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3810","O=C1NC(=O)C(CCCCNO)N1","InChI=1S/C7H13N3O3/c11-6-5(9-7(12)10-6)3-1-2-4-8-13/h5,8,13H,1-4H2,(H2,9,10,11,12)","pKaH1",5.7,25,,"E3bg","Uncertain","R40",,,"imidazolidine-2,4-dione, 5-(4-hydroxyaminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3810","O=C1NC(=O)C(CCCCNO)N1","InChI=1S/C7H13N3O3/c11-6-5(9-7(12)10-6)3-1-2-4-8-13/h5,8,13H,1-4H2,(H2,9,10,11,12)","pKa1",9.1,25,,"E3bg","Uncertain","R40",,,"imidazolidine-2,4-dione, 5-(4-hydroxyaminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3811","CCCN(CC(=O)O)CC(=O)O","InChI=1S/C7H13NO4/c1-2-3-8(4-6(9)10)5-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12)","pKaH1",2.44,25,"C=0.01, I=0.1(KCl), concentration constants","E3bg","Approximate","S97",,,"3-Azapentanedioic acid, 3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid N-propyl","serjeant",,"AH",, +"serjeant3811","CCCN(CC(=O)O)CC(=O)O","InChI=1S/C7H13NO4/c1-2-3-8(4-6(9)10)5-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12)","pKa1",10.09,25,"C=0.01, I=0.1(KCl), concentration constants","E3bg","Approximate","S97",,,"3-Azapentanedioic acid, 3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid N-propyl","serjeant",,"A",, +"serjeant3812","C[C@H](N)C(=O)NCC(=O)NCC(=O)O","InChI=1S/C7H13N3O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)/t4-/m0/s1","pKaH1",3.36,25,"I=0.16(KCl)","E3bg","Approximate","B151",,,"3,6-Diazanonanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"L-Alanylglycylglycine","serjeant",,"AH",, +"serjeant3812","C[C@H](N)C(=O)NCC(=O)NCC(=O)O","InChI=1S/C7H13N3O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)/t4-/m0/s1","pKa1",8.05,25,"I=0.16(KCl)","E3bg","Approximate","B151",,,"3,6-Diazanonanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"L-Alanylglycylglycine","serjeant",,"A",, +"serjeant3813","C[C@H](NC(=O)CNC(=O)CN)C(=O)O","InChI=1S/C7H13N3O4/c1-4(7(13)14)10-6(12)3-9-5(11)2-8/h4H,2-3,8H2,1H3,(H,9,11)(H,10,12)(H,13,14)/t4-/m0/s1","pKaH1",3.3,25,"I=0.16(KCl)","E3bg","Approximate","B151",,,"3,6-Diazaoctanoic acid, 8-amino-2-methyl-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycyl-L-alanine","serjeant",,"AH",, +"serjeant3813","C[C@H](NC(=O)CNC(=O)CN)C(=O)O","InChI=1S/C7H13N3O4/c1-4(7(13)14)10-6(12)3-9-5(11)2-8/h4H,2-3,8H2,1H3,(H,9,11)(H,10,12)(H,13,14)/t4-/m0/s1","pKa1",8.02,25,"I=0.16(KCl)","E3bg","Approximate","B151",,,"3,6-Diazaoctanoic acid, 8-amino-2-methyl-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycylglycyl-L-alanine","serjeant",,"A",, +"serjeant3814","C[C@H](NC(=O)CN)C(=O)NCC(=O)O","InChI=1S/C7H13N3O4/c1-4(10-5(11)2-8)7(14)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1","pKaH1",3.46,25,"I=0.16 (KCl)","E3bg","Approximate","B151",,,"3,6-Diazaoctanoic acid, 8-amino-5-methyl-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Glycyl-L-alanylglycine","serjeant",,"AH",, +"serjeant3814","C[C@H](NC(=O)CN)C(=O)NCC(=O)O","InChI=1S/C7H13N3O4/c1-4(10-5(11)2-8)7(14)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1","pKa1",8.08,25,"I=0.16 (KCl)","E3bg","Approximate","B151",,,"3,6-Diazaoctanoic acid, 8-amino-5-methyl-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Glycyl-L-alanylglycine","serjeant",,"A",, +"serjeant3818","S=C(S)NC1CCCCC1","InChI=1S/C7H13NS2/c9-7(10)8-6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9,10)","pKa1",2.68,21,"C=0.01-0.00001, concentration constant","O5","Uncertain","T66",,,"methanedithioic acid, cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-cyclohexyl","serjeant",,"A",, +"serjeant3818","S=C(S)NC1CCCCC1","InChI=1S/C7H13NS2/c9-7(10)8-6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9,10)","pKa1",2.54,21,"(Compound unstable in acid solution)","E","Uncertain","T66",,,"methanedithioic acid, cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-cyclohexyl","serjeant",,"A","21 (assumed)", +"serjeant3819","CCCCCCOC(=S)S","InChI=1S/C7H14OS2/c1-2-3-4-5-6-8-7(9)10/h2-6H2,1H3,(H,9,10)","pKa1",3.59,,,,,"H27",,,"methanedithioic acid, hexyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, hexyl","serjeant",,"A",, +"serjeant3820","CCCCCSCC(=O)O","InChI=1S/C7H14O2S/c1-2-3-4-5-10-6-7(8)9/h2-6H2,1H3,(H,8,9)","pKa1",3.753,25,"C=0.001, I=0.10(KNO3), concentration constant","E3bg","Approximate","P40",,,"acetic acid, pentylthio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3821","CC(C)[C@H](NC(=O)CN)C(=O)O","InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1","pKaH1",3.26,25,"I=0.16","E3bg","Approximate","B152",,,"3-Azapentanoic acid, 5-amino-2-isopropyl-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycyl-L-valine","serjeant",,"AH",, +"serjeant3821","CC(C)[C@H](NC(=O)CN)C(=O)O","InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1","pKa1",8.2,25,"I=0.16","E3bg","Approximate","B152",,,"3-Azapentanoic acid, 5-amino-2-isopropyl-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Glycyl-L-valine","serjeant",,"A",, +"serjeant3822","CCCCCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C7H14N2O4/c1-2-3-4-5-6-7(8(10)11)9(12)13/h7H,2-6H2,1H3","pKa1",5.5,,"Conditions not stated","E3bg","Uncertain","N36",,,"heptane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3823","CC1CCN(O)C1(C)C","InChI=1S/C7H15NO/c1-6-4-5-8(9)7(6,2)3/h6,9H,4-5H2,1-3H3","pKa1",5.9,,"Conditions not stated","E3bg","Uncertain","B101",,,"1-Pyrrolidinol, 2,2,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3824","NCCCCCCC(=O)O","InChI=1S/C7H15NO2/c8-6-4-2-1-3-5-7(9)10/h1-6,8H2,(H,9,10)","pKaH1",4.502,25,,"E3bg","Approximate","C50",,,"heptanoic acid, 7-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3825","NCC1(S)CCCCC1","InChI=1S/C7H15NS/c8-6-7(9)4-2-1-3-5-7/h9H,1-6,8H2","pKaH1",8.21,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"cyclohexanethiol, 1-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3825","NCC1(S)CCCCC1","InChI=1S/C7H15NS/c8-6-7(9)4-2-1-3-5-7/h9H,1-6,8H2","pKa1",11.06,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"cyclohexanethiol, 1-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3826","CC(C)N(C(=S)S)C(C)C","InChI=1S/C7H15NS2/c1-5(2)8(6(3)4)7(9)10/h5-6H,1-4H3,(H,9,10)","pKa1",5.62,,"C=0.1","E",,"T65",,,"methanedithioic acid, di-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N,N-di-isopropyl","serjeant",,"A",, +"serjeant3827","CCCN(CCC)C(=S)S","InChI=1S/C7H15NS2/c1-3-5-8(6-4-2)7(9)10/h3-6H2,1-2H3,(H,9,10)","pKa1",3.72,25,,"KIN","Uncertain","M79",,,"methanedithioic acid, dipropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N,N-dipropyl","serjeant",,"A",, +"serjeant3828","CCCCCCNC(=S)S","InChI=1S/C7H15NS2/c1-2-3-4-5-6-8-7(9)10/h2-6H2,1H3,(H2,8,9,10)","pKa1",3.34,21,"C=0.01-0.00001, concentration constant","O5","Uncertain","T65, T66",,,"methanedithioic acid, hexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid N-hexyl","serjeant",,"A",, +"serjeant3828","CCCCCCNC(=S)S","InChI=1S/C7H15NS2/c1-2-3-4-5-6-8-7(9)10/h2-6H2,1H3,(H2,8,9,10)","pKa1",3.58,21,"(Compound unstable in acid solution)","E","Uncertain","T65, T66",,,"methanedithioic acid, hexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid N-hexyl","serjeant",,"A","21 (assumed)", +"serjeant3829","CCNC(C)(C)C(C)=NO","InChI=1S/C7H16N2O/c1-5-8-7(3,4)6(2)9-10/h8,10H,5H2,1-4H3","pKa1",9.24,25,"I=0.002","CAL","Uncertain","W8","Thermodynamic quantities are also given",,"2-Butanone oxime, 3-ethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3830","CCN(CC)CCC(=O)NO","InChI=1S/C7H16N2O2/c1-3-9(4-2)6-5-7(10)8-11/h11H,3-6H2,1-2H3,(H,8,10)","pKa1",8.15,25,"C=0.02, I=0.1(KCl), mixed constant","E3bg","Uncertain","M66",,,"propanohydroxamic acid, 3-diethylamino-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","25(?)", +"serjeant3831","O=C(O)c1c(F)c(F)c(Cl)c(F)c1F","InChI=1S/C7HClF4O2/c8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h(H,13,14)","pKa1",1.69,25,"C=0.02","E3bg","Approximate","R56",,,"benzoic acid, 4-chloro-2,3,5,6-tetrafluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3832","O=C(O)c1c(F)c(F)c(Br)c(F)c1F","InChI=1S/C7HBrF4O2/c8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h(H,13,14)","pKa1",1.66,25,"C=0.02","E3bg","Approximate","R56",,,"benzoic acid, 4-bromo-2,3,5,6-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3833","O=C(O)c1c(F)c(F)c(S)c(F)c1F","InChI=1S/C7H2F4O2S/c8-2-1(7(12)13)3(9)5(11)6(14)4(2)10/h14H,(H,12,13)","pKa1",1.67,25,"C=0.02","E3bg","Approximate","R56",,,"benzoic acid, 2,3,5,6-tetrafluoro-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3833","O=C(O)c1c(F)c(F)c(S)c(F)c1F","InChI=1S/C7H2F4O2S/c8-2-1(7(12)13)3(9)5(11)6(14)4(2)10/h14H,(H,12,13)","pKa2",3.36,25,"C=0.02","E3bg","Approximate","R56",,,"benzoic acid, 2,3,5,6-tetrafluoro-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3834","O=[N+]([O-])c1c(Br)cc(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1Br","InChI=1S/C7H2Br2N4O8/c8-3-1-2(7(12(18)19)13(20)21)5(10(14)15)4(9)6(3)11(16)17/h1,7H","pKa1",-0.86,20,"C=0.0001 (Ho in HClO4 solutions)","O6","Uncertain","T58",,,"methane, (3,5-dibromo-2,4-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant3835","N#Cc1cc(Cl)c(O)c(Cl)c1","InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H","pKa1",4.38,25,"C=0.0024","E3bg","Approximate","F17",,,"benzenecarbonitrile, 3,5-dichloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 2,6-dichloro-4-cyano","serjeant",,"A",, +"serjeant3835","N#Cc1cc(Cl)c(O)c(Cl)c1","InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H","pKa1",4.23,,"Conditions not stated","O5","Uncertain","P9",,,"benzenecarbonitrile, 3,5-dichloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 2,6-dichloro-4-cyano","serjeant",,"A",, +"serjeant3836","N#Cc1cc(Br)c(O)c(Br)c1","InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H","pKa1",4.05,,"Conditions not stated","O5","Uncertain","P9",,,"benzenecarbonitrile, 3,5-dibromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 2,6-dibromo-4-cyano","serjeant",,"A",, +"serjeant3837","N#Cc1cc(I)c(O)c(I)c1","InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H","pKa1",4.15,,"Conditions not stated","O5","Uncertain","P9",,,"benzenecarbonitrile, 4-hydroxy-3,5-diiodo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 4-cyano-2,6-diiodo","serjeant",,"A",, +"serjeant3838","O=[N+]([O-])c1cc(Cl)c(Cl)cc1C([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C7H3Cl2N3O6/c8-4-1-3(7(11(15)16)12(17)18)6(10(13)14)2-5(4)9/h1-2,7H","pKa1",0.36,20,"C=0.0001 (Ho in HClO4 solutions)","O6","Uncertain","T58",,,"methane, (3,4-dichloro-6-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant3839","O=[N+]([O-])c1cc(Cl)c(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1","InChI=1S/C7H3ClN4O8/c8-4-1-3(9(13)14)2-5(10(15)16)6(4)7(11(17)18)12(19)20/h1-2,7H","pKa1",-2.32,20,"C=0.0001 (Ho in HClO4 solutions)","O6","Uncertain","T58",,,"methane, (2-chloro-4,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant3840","O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1C([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C7H3ClN4O8/c8-3-1-4(9(13)14)6(5(2-3)10(15)16)7(11(17)18)12(19)20/h1-2,7H","pKa1",-2.82,20,"C=0.0001 +(Ho in HClO4 solutions)","O6","Uncertain","T58",,,"methane, (4-chloro-2,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant3841","O=[N+]([O-])c1cc([N+](=O)[O-])c(C([N+](=O)[O-])[N+](=O)[O-])cc1Br","InChI=1S/C7H3BrN4O8/c8-4-1-3(7(11(17)18)12(19)20)5(9(13)14)2-6(4)10(15)16/h1-2,7H","pKa1",-0.39,20,"C=0.0001 (Ho in HClO4 solutions)","O6","Uncertain","T58",,,"methane, (3-bromo-4,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant3842","O=[N+]([O-])c1cc(F)c(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1","InChI=1S/C7H3FN4O8/c8-4-1-3(9(13)14)2-5(10(15)16)6(4)7(11(17)18)12(19)20/h1-2,7H","pKa1",-1.42,20,"C=0.0001 (Ho in HClO4 solutions)","O6","Uncertain","T58",,,"methane, (2-fluoro-4,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant3843","N#Cc1c(O)cccc1Cl","InChI=1S/C7H4ClNO/c8-6-2-1-3-7(10)5(6)4-9/h1-3,10H","pKa1",6.1,30,"I=0.1 (KCl)","O5","Uncertain","C20",,,"benzenecarbonitrile, 2-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3844","N#Cc1cc(Cl)ccc1O","InChI=1S/C7H4ClNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H","pKa1",6.4,30,"I=0.1 (KCl)","O5","Uncertain","C20",,,"benzenecarbonitrile, 3-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3845","O=Cc1cc(Cl)cc([N+](=O)[O-])c1O","InChI=1S/C7H4ClNO4/c8-5-1-4(3-10)7(11)6(2-5)9(12)13/h1-3,11H","pKa1",4.51,25,"C=0.00005, I=0.1","O5","Approximate","D50",,,"benzaldehyde, 3-chloro-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3846","O=C(O)c1ccc([N+](=O)[O-])cc1Cl","InChI=1S/C7H4ClNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)","pKa1",2.14,,"Conditions not stated","E3bg","Uncertain","V3",,,"benzoic acid, 2-chloro-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3847","O=Cc1cc([N+](=O)[O-])cc(Br)c1O","InChI=1S/C7H4BrNO4/c8-6-2-5(9(12)13)1-4(3-10)7(6)11/h1-3,11H","pKa1",3.48,25,"C=0.00005, I=0.1","O5","Approximate","D50",,,"benzaldehyde, 3-bromo-2-hydroxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3848","O=Cc1cc(Br)cc([N+](=O)[O-])c1O","InChI=1S/C7H4BrNO4/c8-5-1-4(3-10)7(11)6(2-5)9(12)13/h1-3,11H","pKa1",4.46,25,"C=0.00005, I=0.1","O5","Approximate","D50",,,"benzaldehyde, 3-bromo-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3849","O=[N+]([O-])c1ccc(C([N+](=O)[O-])[N+](=O)[O-])c(Cl)c1","InChI=1S/C7H4ClN3O6/c8-6-3-4(9(12)13)1-2-5(6)7(10(14)15)11(16)17/h1-3,7H","pKa1",0.69,20,"C=0.0001 (Ho in HClO4 solutions)","O6","Uncertain","T58",,,"methane, (2-chloro-4-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant3850","O=[N+]([O-])c1ccc(Cl)c(C([N+](=O)[O-])[N+](=O)[O-])c1","InChI=1S/C7H4ClN3O6/c8-6-2-1-4(9(12)13)3-5(6)7(10(14)15)11(16)17/h1-3,7H","pKa1",0.78,20,"C=0.0001 (Ho in HClO4 solutions)","O6","Uncertain","T58",,,"methane, (2-chloro-5-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant3851","O=[N+]([O-])c1ccc(Cl)cc1C([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C7H4ClN3O6/c8-4-1-2-6(9(12)13)5(3-4)7(10(14)15)11(16)17/h1-3,7H","pKa1",0.55,20,"C=0.0001 (Ho in HClO4 solutions)","O6","Uncertain","T58",,,"methane, (3-chloro-6-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant3852","O=[N+]([O-])c1cc(Cl)ccc1C([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C7H4ClN3O6/c8-4-1-2-5(6(3-4)9(12)13)7(10(14)15)11(16)17/h1-3,7H","pKa1",0.62,20,"C=0.0001 (Ho in HClO4 solutions)","O6","Uncertain","T58",,,"methane, (4-chloro-2-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant3853","O=[N+]([O-])c1ccc(Br)cc1C([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C7H4BrN3O6/c8-4-1-2-6(9(12)13)5(3-4)7(10(14)15)11(16)17/h1-3,7H","pKa1",0.51,20,"C=0.0001 (Ho in HClO4 solutions)","O6","Uncertain","T58",,,"methane, (3-bromo-6-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant3854","S=c1[nH]c2ccccc2o1","InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)","pKa1",6.33,25,,,,"F2",,,"Benzoxazol-2(3H)-thione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3854","S=c1[nH]c2ccccc2o1","InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)","pKa1",6.18,35,,,,"F2",,,"Benzoxazol-2(3H)-thione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3854","S=c1[nH]c2ccccc2o1","InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)","pKa1",6.08,45,,,,"F2",,,"Benzoxazol-2(3H)-thione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3855","N#CSc1ccc(O)cc1","InChI=1S/C7H5NOS/c8-5-10-7-3-1-6(9)2-4-7/h1-4,9H","pKa1",8.57,25,,"E3ag","Approximate","B104",,,"phenyl thiocyanate, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3856","Cn1c(=O)cnc2c(Cl)ncnc21","InChI=1S/C7H5ClN4O/c1-12-4(13)2-9-5-6(8)10-3-11-7(5)12/h2-3H,1H3","pKa1",12,20,"C=0.00004 in 0.01M buffer","O5","Uncertain","J4",,,"pteridin-7(8H)-one, 4-chloro-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3858","O=C1NS(=O)(=O)c2ccccc21","InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)","pKa1",1.31,25,"I=0.2(KCl-HCl)","O5","Approximate","D21",,,"1,2-Benzisothiazol-3(2H) one 1,1-dioxide","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Saccharin","serjeant",,"A",, +"serjeant3859","O=[N+]([O-])C(c1ccccc1Br)[N+](=O)[O-]","InChI=1S/C7H5BrN2O4/c8-6-4-2-1-3-5(6)7(9(11)12)10(13)14/h1-4,7H","pKa1",1.45,20,"C=0.0001 (Ho in HClO4 solutions)","O6","Uncertain","T58",,,"methane, (2-bromophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant3860","Cc1c(Cl)cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]","InChI=1S/C7H5ClN2O5/c1-3-4(8)2-5(9(12)13)7(11)6(3)10(14)15/h2,11H,1H3","pKa1",3.24,25,"C=0.00003","O5a","Approximate","R30",,,"phenol, 4-chloro-3-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3861","O=Nc1c(O)cc(S(=O)(=O)O)c2cn[nH]c12","InChI=1S/C7H5N3O5S/c11-4-1-5(16(13,14)15)3-2-8-9-6(3)7(4)10-12/h1-2,11H,(H,8,9)(H,13,14,15)","pKa1",5.85,25,"C=0.01","E3bg","Approximate","S129",,,"1H-Indazole-4-sulfonic acid, 6-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3862","O=Nc1cc(S(=O)(=O)O)c2cn[nH]c2c1O","InChI=1S/C7H5N3O5S/c11-7-4(10-12)1-5(16(13,14)15)3-2-8-9-6(3)7/h1-2,11H,(H,8,9)(H,13,14,15)","pKa1",6.35,25,"C=0.01","E3bg","Approximate","S129",,,"1H-Indazole-4-sulfonic acid, 7-hydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3863","O=Nc1c(S(=O)(=O)O)cc(O)c2[nH]ncc12","InChI=1S/C7H5N3O5S/c11-4-1-5(16(13,14)15)7(10-12)3-2-8-9-6(3)4/h1-2,11H,(H,8,9)(H,13,14,15)","pKa1",8.6,25,"C=0.01","E3bg","Approximate","S129",,,"1H-Indazole-5-sulfonic acid, 7-hydroxy-4-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3864","O=Nc1c(S(=O)(=O)O)cc(O)c2cn[nH]c12","InChI=1S/C7H5N3O5S/c11-4-1-5(16(13,14)15)7(10-12)6-3(4)2-8-9-6/h1-2,11H,(H,8,9)(H,13,14,15)","pKa1",7.15,25,"C=0.01","E3bg","Approximate","S129",,,"1H-Indazole-6-sulfonic acid, 4-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3865","O=Nc1c(O)cc(S(=O)(=O)O)c2[nH]ncc12","InChI=1S/C7H5N3O5S/c11-4-1-5(16(13,14)15)7-3(2-8-9-7)6(4)10-12/h1-2,11H,(H,8,9)(H,13,14,15)","pKa1",7.75,25,"C=0.01","E3bg","Approximate","S129",,,"1H-Indazole-7-sulfonic acid, 5-hydroxy-4-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3866","O=C(NO)c1ccccc1Cl","InChI=1S/C7H6ClNO2/c8-6-4-2-1-3-5(6)7(10)9-11/h1-4,11H,(H,9,10)","pKaH1",1.55,20,"C=0.0025, I=1.0(KNO3), mixed constants","E3bg","Uncertain","D64",,,"benzohydroxamic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH","20+1", +"serjeant3866","O=C(NO)c1ccccc1Cl","InChI=1S/C7H6ClNO2/c8-6-4-2-1-3-5(6)7(10)9-11/h1-4,11H,(H,9,10)","pKa1",7.85,20,"C=0.0025, I=1.0(KNO3), mixed constants","E3bg","Uncertain","D64",,,"benzohydroxamic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20+1", +"serjeant3867","O=C(NO)c1ccc(Cl)cc1","InChI=1S/C7H6ClNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)","pKaH1",1.9,20,"C=0.0025, I=1.0(KNO3), mixed constants","E3bg","Uncertain","D65",,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3867","O=C(NO)c1ccc(Cl)cc1","InChI=1S/C7H6ClNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)","pKa1",8.62,20,"C=0.0025, I=1.0(KNO3), mixed constants","E3bg","Uncertain","D65",,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3867","O=C(NO)c1ccc(Cl)cc1","InChI=1S/C7H6ClNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)","pKa1",8.7,25,"(Possible error in detail given) C=0.01(?)","E3bg","Uncertain","A10",,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3867","O=C(NO)c1ccc(Cl)cc1","InChI=1S/C7H6ClNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)","pKa1",8.6,20,"C=0.005","E3d","Uncertain","W39",,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3868","Nc1cc(Cl)ccc1C(=O)O","InChI=1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)","pKaH1",1.21,25,"C=0.00029, I=0.1(KCl), mixed constants","O5","Uncertain","L15",,,"benzoic acid, 2-amino-4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant3868","Nc1cc(Cl)ccc1C(=O)O","InChI=1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)","pKa1",4.44,25,"C=0.00029, I=0.1(KCl), mixed constants","O5","Approximate","L15",,,"benzoic acid, 2-amino-4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3869","Nc1ccc(Cl)cc1C(=O)O","InChI=1S/C7H6ClNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)","pKaH1",1.69,25,"C=0.00038, I=0.1(KCl), mixed constants","O5","Uncertain","L15",,,"benzoic acid, 2-amino-5-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant3869","Nc1ccc(Cl)cc1C(=O)O","InChI=1S/C7H6ClNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)","pKa1",4.35,25,"C=0.00038, I=0.1(KCl), mixed constants","O5","Approximate","L15",,,"benzoic acid, 2-amino-5-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3870","O=C(NO)c1ccc(Br)cc1","InChI=1S/C7H6BrNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)","pKa1",8.68,25,"By interpolation using Hammett equation",,"Uncertain","A10",,,"benzohydroxamic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3871","Nc1cc(Br)ccc1C(=O)O","InChI=1S/C7H6BrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)","pKaH1",1.24,25,"C=0.00026, I=0.1(KCl), mixed constants","O5","Approximate","L15",,,"benzoic acid, 2-amino-4-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant3871","Nc1cc(Br)ccc1C(=O)O","InChI=1S/C7H6BrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)","pKa1",4.37,25,"C=0.00026, I=0.1(KCl), mixed constants","O5","Approximate","L15",,,"benzoic acid, 2-amino-4-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3872","Nc1ccc(Br)cc1C(=O)O","InChI=1S/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)","pKaH1",1.6,25,"C=0.00061, I=0.1(KCl), mixed constants","O5","Approximate","L15",,,"benzoic acid, 2-amino-5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant3872","Nc1ccc(Br)cc1C(=O)O","InChI=1S/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)","pKa1",4.41,25,"C=0.00061, I=0.1(KCl), mixed constants","O5","Approximate","L15",,,"benzoic acid, 2-amino-5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3873","O=C(NO)c1ccc(I)cc1","InChI=1S/C7H6INO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)","pKa1",8.63,25,"By interpolation using Hammett equation",,"Uncertain","A10",,,"benzohydroxamic acid, 4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3874","O=C(NO)c1ccccc1F","InChI=1S/C7H6FNO2/c8-6-4-2-1-3-5(6)7(10)9-11/h1-4,11H,(H,9,10)","pKaH1",1.75,20,"C=0.0025, I=1.0(KNO3), mixed constants","E3bg","Uncertain","D64",,,"benzohydroxamic acid, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH","20+1", +"serjeant3874","O=C(NO)c1ccccc1F","InChI=1S/C7H6FNO2/c8-6-4-2-1-3-5(6)7(10)9-11/h1-4,11H,(H,9,10)","pKa1",8,20,"C=0.0025, I=1.0(KNO3), mixed constants","E3bg","Uncertain","D64",,,"benzohydroxamic acid, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20+1", +"serjeant3875","O=C(NO)c1ccc(F)cc1","InChI=1S/C7H6FNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)","pKa1",8.81,25,"C=0.01 (?) (Possible error in detail given)","E3bg","Uncertain","A10",,,"benzohydroxamic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3875","O=C(NO)c1ccc(F)cc1","InChI=1S/C7H6FNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)","pKa1",8.7,30.5,"C=0.00006, I=0.1(KNO3), mixed constant","E3d","Uncertain","S137",,,"benzohydroxamic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3875","O=C(NO)c1ccc(F)cc1","InChI=1S/C7H6FNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)","pKa1",8.7,"not_stated","C=0.04, I=0.1 (KCl)","E3bg","Uncertain","H2",,,"benzohydroxamic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3876","Nc1cc(F)ccc1C(=O)O","InChI=1S/C7H6FNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)","pKaH1",1.42,25,"C=0.00054, I=0.1(KCl), mixed","O5","Uncertain","L15",,,"benzoic acid, 2-amino-4-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant3876","Nc1cc(F)ccc1C(=O)O","InChI=1S/C7H6FNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)","pKa1",4.6,25,"constants","O5","Approximate","L15",,,"benzoic acid, 2-amino-4-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant3877","Nc1ccc(F)cc1C(=O)O","InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)","pKaH1",2.03,25,"C=0.0009, I=0.1 (KCl), mixed +constants","O5","Approximate","L15",,,"benzoic acid, 2-amino-5-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant3877","Nc1ccc(F)cc1C(=O)O","InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)","pKa1",4.82,25,"C=0.0009, I=0.1 (KCl), mixed +constants","O5","Approximate","L15",,,"benzoic acid, 2-amino-5-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3878","N#Cc1cccc(P(O)O)c1","InChI=1S/C7H6NO2P/c8-5-6-2-1-3-7(4-6)11(9)10/h1-4,9-10H","pKa1",1.19,25,"C=0.05, mixed constant","E3bg","Uncertain","Q1",,,"phenylphosphonous acid, 3-cyano-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3879","O=[PH](O)COc1cc(Cl)c(Cl)cc1Cl","InChI=1S/C7H6Cl3O3P/c8-4-1-6(10)7(2-5(4)9)13-3-14(11)12/h1-2,14H,3H2,(H,11,12)","pKa1",0.94,20,,"O5","Approximate","P60",,,"phenoxymethylphosphinic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3880","O=S(=O)(O)c1c(O)ccc2[nH]ncc12","InChI=1S/C7H6N2O4S/c10-6-2-1-5-4(3-8-9-5)7(6)14(11,12)13/h1-3,10H,(H,8,9)(H,11,12,13)","pKa1",10.55,25,"C=0.01","E3bg","Approximate","S129",,,"1H-Indazole-4-sulfonic acid, 5-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3881","O=S(=O)(O)c1cc(O)cc2[nH]ncc12","InChI=1S/C7H6N2O4S/c10-4-1-6-5(3-8-9-6)7(2-4)14(11,12)13/h1-3,10H,(H,8,9)(H,11,12,13)","pKa1",8.85,25,"C=0.01","E3bg","Approximate","S129",,,"1H-Indazole-4-sulfonic acid, 6-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3882","O=S(=O)(O)c1ccc(O)c2[nH]ncc12","InChI=1S/C7H6N2O4S/c10-5-1-2-6(14(11,12)13)4-3-8-9-7(4)5/h1-3,10H,(H,8,9)(H,11,12,13)","pKa1",7.6,25,"C=0.01","E3bg","Approximate","S129",,,"1H-Indazole-4-sulfonic acid, 7-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3883","O=S(=O)(O)c1cc(O)c2[nH]ncc2c1","InChI=1S/C7H6N2O4S/c10-6-2-5(14(11,12)13)1-4-3-8-9-7(4)6/h1-3,10H,(H,8,9)(H,11,12,13)","pKa1",8,25,"C=0.01","E3bg","Approximate","S129",,,"1H-Indazole-5-sulfonic acid, 7-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3884","O=S(=O)(O)c1cc(O)c2cn[nH]c2c1","InChI=1S/C7H6N2O4S/c10-7-2-4(14(11,12)13)1-6-5(7)3-8-9-6/h1-3,10H,(H,8,9)(H,11,12,13)","pKa1",8.1,25,"C=0.01","E3bg","Approximate","S129",,,"1H-Indazole-6-sulfonic acid, 4-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3885","O=S(=O)(O)c1ccc(O)c2cn[nH]c12","InChI=1S/C7H6N2O4S/c10-5-1-2-6(14(11,12)13)7-4(5)3-8-9-7/h1-3,10H,(H,8,9)(H,11,12,13)","pKa1",7.6,25,"C=0.01","E3bg","Approximate","S129",,,"1H-Indazole-7-sulfonic acid, 4-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3886","O=S(=O)(O)c1cc(O)cc2cn[nH]c12","InChI=1S/C7H6N2O4S/c10-5-1-4-3-8-9-7(4)6(2-5)14(11,12)13/h1-3,10H,(H,8,9)(H,11,12,13)","pKa1",9.65,25,"C=0.01","E3bg","Approximate","S129",,,"1H-Indazole-7-sulfonic acid, 5-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3887","O=S(=O)(O)c1c(O)ccc2cn[nH]c12","InChI=1S/C7H6N2O4S/c10-5-2-1-4-3-8-9-6(4)7(5)14(11,12)13/h1-3,10H,(H,8,9)(H,11,12,13)","pKa1",9.45,25,"C=0.01","E3bg","Approximate","S129",,,"1H-Indazole-7-sulfonic acid, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3888","O=P(O)(O)COc1cc(Cl)c(Cl)cc1Cl","InChI=1S/C7H6Cl3O4P/c8-4-1-6(10)7(2-5(4)9)14-3-15(11,12)13/h1-2H,3H2,(H2,11,12,13)","pKa1",1.26,20,"I=0.1-0.2","O5","Approximate","P60",,,"phenoxymethylphosphonic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3888","O=P(O)(O)COc1cc(Cl)c(Cl)cc1Cl","InChI=1S/C7H6Cl3O4P/c8-4-1-6(10)7(2-5(4)9)14-3-15(11,12)13/h1-2H,3H2,(H2,11,12,13)","pKa2",6.59,20,"I=0.02","E3bg","Approximate","P60",,,"phenoxymethylphosphonic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3888","O=P(O)(O)COc1cc(Cl)c(Cl)cc1Cl","InChI=1S/C7H6Cl3O4P/c8-4-1-6(10)7(2-5(4)9)14-3-15(11,12)13/h1-2H,3H2,(H2,11,12,13)","pKa2",6.56,20,"I=0.1-0.2","O5","Approximate","P60",,,"phenoxymethylphosphonic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3889","O=P(O)(O)COc1c(Cl)cc(Cl)cc1Cl","InChI=1S/C7H6Cl3O4P/c8-4-1-5(9)7(6(10)2-4)14-3-15(11,12)13/h1-2H,3H2,(H2,11,12,13)","pKa2",7.07,20,"I=0.02","E3bg","Approximate","P60",,,"phenoxymethylphosphonic acid, 2,4,6-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3890","O=S(=O)(O)c1cc2cn[nH]c2c(S(=O)(=O)O)c1O","InChI=1S/C7H6N2O7S2/c10-6-4(17(11,12)13)1-3-2-8-9-5(3)7(6)18(14,15)16/h1-2,10H,(H,8,9)(H,11,12,13)(H,14,15,16)","pKa1",9.4,25,"C=0.01","E3bg","Approximate","S129",,,"1H-Indazole-5,7-disulfonic acid, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3891","[Cl-].c1cc2ccsc2c[nH+]1","InChI=1S/C7H5NS.ClH/c1-3-8-5-7-6(1)2-4-9-7;/h1-5H;1H","pKa1",5.25,20,,"E3bg","Uncertain","D51",,,"Thieno[2,3-c]pyridinium chloride","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3892","NNC(=O)c1cccc(Cl)c1","InChI=1S/C7H7ClN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)","pKa1",2.89,25,"Mixed constants","E3bg","Uncertain","T43, T44",,,"benzohydrazide, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3892","NNC(=O)c1cccc(Cl)c1","InChI=1S/C7H7ClN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)","pK(NH)",11.95,25,"Mixed constants","O5","Uncertain","T43, T44",,,"benzohydrazide, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant3893","NNC(=O)c1ccc(Cl)cc1","InChI=1S/C7H7ClN2O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,9H2,(H,10,11)","pKa1",3.02,25,"Mixed constants(?)","E3bg","Uncertain","T43, T44",,,"benzohydrazide, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3893","NNC(=O)c1ccc(Cl)cc1","InChI=1S/C7H7ClN2O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,9H2,(H,10,11)","pK(NH)",12.09,25,"Mixed constants(?)","O5","Uncertain","T43, T44",,,"benzohydrazide, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant3894","CON=C1C=CC(=NO)C=C1Cl","InChI=1S/C7H7ClN2O2/c1-12-10-7-3-2-5(9-11)4-6(7)8/h2-4,11H,1H3","pKa1",8.7,"not_stated","Mixed constant","O5","Uncertain","D35",,,"1,4-Benzoquinone dioxime, 1-(O-methyl ether), 2-chloro-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3895","CON=C1C=CC(=NO)C(Cl)=C1","InChI=1S/C7H7ClN2O2/c1-12-10-5-2-3-7(9-11)6(8)4-5/h2-4,11H,1H3","pKa1",8.6,"not_stated","Mixed constant","O5","Uncertain","D35",,,"1,4-Benzoquinone dioxime, 1-(O-methyl ether), 3-chloro-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3896","CON=C1C=CC(=NO)C=C1Br","InChI=1S/C7H7BrN2O2/c1-12-10-7-3-2-5(9-11)4-6(7)8/h2-4,11H,1H3","pKa1",8.7,"not_stated","Mixed constant","O5","Uncertain","D35",,,"1,4-Benzoquinone dioxime, 1-(O-methyl ether), 2-bromo-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3897","CON=C1C=CC(=NO)C(Br)=C1","InChI=1S/C7H7BrN2O2/c1-12-10-5-2-3-7(9-11)6(8)4-5/h2-4,11H,1H3","pKa1",8.6,"not_stated","Mixed constant","O5","Uncertain","D35",,,"1,4-Benzoquinone dioxime, 1-(O-methyl ether), 3-bromo-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3898","O=[PH](O)COc1ccc(Cl)cc1Cl","InChI=1S/C7H7Cl2O3P/c8-5-1-2-7(6(9)3-5)12-4-13(10)11/h1-3,13H,4H2,(H,10,11)","pKa1",0.98,20,,"O5","Approximate","P60",,,"2,4-dichloro- Phenoxymethylphosphinic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3899","NS(=O)(=O)c1cccc(C(=O)O)c1","InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)","pKa1",3.54,25,"C=0.004, I=0.1(KCl), mixed constant","E3bg","Approximate","Z11",,,"benzoic acid, 3-sulfamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3900","NS(=O)(=O)c1ccc(C(=O)O)cc1","InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)","pKa1",3.47,25,"C=0.04, I=0.1(KCl), mixed constant","E3bg","Approximate","Z11",,,"benzoic acid, 4-sulfamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3901","Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O","InChI=1S/C7H7ClN4O4/c8-7-11-4(6(15)16)3(9)5(12-7)10-1-2(13)14/h1,9H2,(H,13,14)(H,15,16)(H,10,11,12)","pKaH1",3.32,20,"C=0.0005, mixed constants","E3bg, R3d","Uncertain","C59","pK assignment discussed",,"acetic acid, 2-(5-amino-6-carboxy-2-chloro-4-pyrimidinyl)amino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pyrimidine, 5-amino-6-carboxy-4-carboxymethylamino- 2-chloro","serjeant",,"AH",, +"serjeant3901","Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O","InChI=1S/C7H7ClN4O4/c8-7-11-4(6(15)16)3(9)5(12-7)10-1-2(13)14/h1,9H2,(H,13,14)(H,15,16)(H,10,11,12)","pKa1",4.44,20,"C=0.0005, mixed constants","E3bg, R3d","Uncertain","C59","pK assignment discussed",,"acetic acid, 2-(5-amino-6-carboxy-2-chloro-4-pyrimidinyl)amino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pyrimidine, 5-amino-6-carboxy-4-carboxymethylamino- 2-chloro","serjeant",,"A","20 (assumed)", +"serjeant3902","O=P(O)(O)COc1ccc(Cl)cc1Cl","InChI=1S/C7H7Cl2O4P/c8-5-1-2-7(6(9)3-5)13-4-14(10,11)12/h1-3H,4H2,(H2,10,11,12)","pKa1",1.3,20,"I=0.01-0.02","O5","Approximate","P60",,,"phenoxymethylphosphonic acid, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3902","O=P(O)(O)COc1ccc(Cl)cc1Cl","InChI=1S/C7H7Cl2O4P/c8-5-1-2-7(6(9)3-5)13-4-14(10,11)12/h1-3H,4H2,(H2,10,11,12)","pKa2",6.72,20,"I=0.02","E3bg","Approximate","P60",,,"phenoxymethylphosphonic acid, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3902","O=P(O)(O)COc1ccc(Cl)cc1Cl","InChI=1S/C7H7Cl2O4P/c8-5-1-2-7(6(9)3-5)13-4-14(10,11)12/h1-3H,4H2,(H2,10,11,12)","pKa2",6.75,20,"I=0.01-0.02","O5","Approximate","P60",,,"phenoxymethylphosphonic acid, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3903","O=P(O)(O)COc1c(Cl)cccc1Cl","InChI=1S/C7H7Cl2O4P/c8-5-2-1-3-6(9)7(5)13-4-14(10,11)12/h1-3H,4H2,(H2,10,11,12)","pKa1",7.11,20,"I=0.02","E3bg","Approximate","P60",,,"phenoxymethylphosphonic acid, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3904","Nc1ccc(S(=O)(=O)O)cc1C(=O)O","InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)","pKa2",1.67,25,,"E3d","Uncertain","B75",,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3904","Nc1ccc(S(=O)(=O)O)cc1C(=O)O","InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)","pKa3",4.61,25,,"E3d","Uncertain","B75",,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3904","Nc1ccc(S(=O)(=O)O)cc1C(=O)O","InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)","pKa3",4.7,33,,"E3d","Uncertain","B75",,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3904","Nc1ccc(S(=O)(=O)O)cc1C(=O)O","InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)","pKa3",4.69,20,,"O5","Uncertain","B75",,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3904","Nc1ccc(S(=O)(=O)O)cc1C(=O)O","InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)","pKa3",4.65,30,,"O5","Uncertain","B75",,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3904","Nc1ccc(S(=O)(=O)O)cc1C(=O)O","InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)","pKa3",4.61,40,,"O5","Uncertain","B75",,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3906","O=C(NP(=O)(O)O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H7N2O6P/c10-7(8-16(13,14)15)5-1-3-6(4-2-5)9(11)12/h1-4H,(H3,8,10,13,14,15)","pKa1",1.97,30,"I=0.1 (KCl), mixed constant, Solution of monocyclohexylammoniun salt used","E3bg","Approximate","Z9",,,"phosphoramidic acid, N-(4-nitrobenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3906","O=C(NP(=O)(O)O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C7H7N2O6P/c10-7(8-16(13,14)15)5-1-3-6(4-2-5)9(11)12/h1-4H,(H3,8,10,13,14,15)","pKa2",6.24,30,"I=0.1 (KCl), mixed constant, Solution of monocyclohexylammoniun salt used","E3bg","Approximate","Z9",,,"phosphoramidic acid, N-(4-nitrobenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3907","C[n+]1ccccc1C=O.[I-]","InChI=1S/C7H8NO.HI/c1-8-5-3-2-4-7(8)6-9;/h2-6H,1H3;1H/q+1;/p-1","pKa1",9.94,30,"C=0.01, I=0.1(KCl), mixed constant (hydrated species)","E3bg","Approximate","E18",,,"1-Methylpyridinium iodide, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3908","C[n+]1ccc(C=O)cc1.[I-]","InChI=1S/C7H8NO.HI/c1-8-4-2-7(6-9)3-5-8;/h2-6H,1H3;1H/q+1;/p-1","pKa1",10.72,30,"C=0.01, I=0.1(KCl), mixed constant (hydrated species)","E3bg","Approximate","E18",,,"1-Methylpyridinium iodide, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3909","CN(O)N=Nc1ccccc1Cl","InChI=1S/C7H8ClN3O/c1-11(12)10-9-7-5-3-2-4-6(7)8/h2-5,12H,1H3","pKa1",11.31,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Uncertain","D54",,,"triazen-3-ol, 1-(2-chlorophenyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3910","CN(O)N=Nc1ccc(Cl)cc1","InChI=1S/C7H8ClN3O/c1-11(12)10-9-7-4-2-6(8)3-5-7/h2-5,12H,1H3","pKa1",11.52,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Uncertain","D54",,,"triazen-3-ol, 1-(4-chlorophenyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3911","Cn1c(=S)c2[nH]cnc2n(C)c1=O","InChI=1S/C7H8N4OS/c1-10-5-4(8-3-9-5)6(13)11(2)7(10)12/h3H,1-2H3,(H,8,9)","pKa1",8.2,,"Conditions not stated","O5","Uncertain","L40",,,"purin-2(1H)-one, 3,6-dihydro-1,3-dimethyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3912","Cn1c(=O)[nH]c2ncn(C)c2c1=S","InChI=1S/C7H8N4OS/c1-10-3-8-5-4(10)6(13)11(2)7(12)9-5/h3H,1-2H3,(H,9,12)","pKa1",7.5,,"Conditions not stated","O5","Uncertain","L40",,,"purin-2(1H)-one, 3,6-dihydro-1,7-dimethyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3913","Cn1c(=O)[nH]c2c(ncn2C)c1=S","InChI=1S/C7H8N4OS/c1-10-3-8-4-5(10)9-7(12)11(2)6(4)13/h3H,1-2H3,(H,9,12)","pKa1",5.3,,"Conditions not stated","O5","Uncertain","L40",,,"purin-2(1H)-one, 3,6-dihydro-1,9-dimethyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3914","Cn1cnc2c1c(=S)[nH]c(=O)n2C","InChI=1S/C7H8N4OS/c1-10-3-8-5-4(10)6(13)9-7(12)11(5)2/h3H,1-2H3,(H,9,12,13)","pKa1",8.8,,"Conditions not stated","O5","Uncertain","L40",,,"purin-2(1H)-one, 3,6-dihydro-3,7-dimethyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3915","Cn1cnc2c(=S)[nH]c(=O)n(C)c21","InChI=1S/C7H8N4OS/c1-10-3-8-4-5(13)9-7(12)11(2)6(4)10/h3H,1-2H3,(H,9,12,13)","pKa1",8.8,,"Conditions not stated","O5","Uncertain","L40",,,"purin-2(1H)-one, 3,6-dihydro-3,9-dimethyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3916","CSc1c2[nH]cnc2nc(=O)n1C","InChI=1S/C7H8N4OS/c1-11-6(13-2)4-5(9-3-8-4)10-7(11)12/h3H,1-2H3,(H,8,9,10,12)","pKaH1",2.5,,"Conditions not stated","O5","Uncertain","L41",,,"purin-2(1H)-one, 1-methyl-6-methylthio-","['manual_inconsistent']",1,,"serjeant",,"AH",, +"serjeant3916","CSc1c2[nH]cnc2nc(=O)n1C","InChI=1S/C7H8N4OS/c1-11-6(13-2)4-5(9-3-8-4)10-7(11)12/h3H,1-2H3,(H,8,9,10,12)","pKa1",8.8,,"Conditions not stated","O5","Uncertain","L41",,,"purin-2(1H)-one, 1-methyl-6-methylthio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3917","CSc1[nH]c(=O)nc2ncn(C)c12","InChI=1S/C7H8N4OS/c1-11-3-8-5-4(11)6(13-2)10-7(12)9-5/h3H,1-2H3,(H,9,10,12)","pKaH1",1.3,,"Conditions not stated","O5","Uncertain","L41",,,"purin-2(1H)-one, 7-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3917","CSc1[nH]c(=O)nc2ncn(C)c12","InChI=1S/C7H8N4OS/c1-11-3-8-5-4(11)6(13-2)10-7(12)9-5/h3H,1-2H3,(H,9,10,12)","pKa1",8.7,,"Conditions not stated","O5","Uncertain","L41",,,"purin-2(1H)-one, 7-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3918","CSc1[nH]c(=O)nc2c1ncn2C","InChI=1S/C7H8N4OS/c1-11-3-8-4-5(11)9-7(12)10-6(4)13-2/h3H,1-2H3,(H,9,10,12)","pKaH1",1.7,,"Conditions not stated","O5","Uncertain","L41",,,"purin-2(1H)-one, 9-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3918","CSc1[nH]c(=O)nc2c1ncn2C","InChI=1S/C7H8N4OS/c1-11-3-8-4-5(11)9-7(12)10-6(4)13-2/h3H,1-2H3,(H,9,10,12)","pKa1",6.3,,"Conditions not stated","O5","Uncertain","L41",,,"purin-2(1H)-one, 9-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3919","CSc1nc(=O)n(C)c2nc[nH]c12","InChI=1S/C7H8N4OS/c1-11-5-4(8-3-9-5)6(13-2)10-7(11)12/h3H,1-2H3,(H,8,9)","pKaH1",1.4,,"Conditions not stated","O5","Uncertain","L41",,,"purin-2(3H)-one, 3-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3919","CSc1nc(=O)n(C)c2nc[nH]c12","InChI=1S/C7H8N4OS/c1-11-5-4(8-3-9-5)6(13-2)10-7(11)12/h3H,1-2H3,(H,8,9)","pKa1",7.7,,"Conditions not stated","O5","Uncertain","L41",,,"purin-2(3H)-one, 3-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3920","CSc1nc2nc[nH]c2c(=O)n1C","InChI=1S/C7H8N4OS/c1-11-6(12)4-5(9-3-8-4)10-7(11)13-2/h3H,1-2H3,(H,8,9)","pKa1",9.5,,"Conditions not stated","O5","Uncertain","R18",,,"purin-6(1H)-one, 1-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3921","CSc1nc2ncn(C)c2c(=O)[nH]1","InChI=1S/C7H8N4OS/c1-11-3-8-5-4(11)6(12)10-7(9-5)13-2/h3H,1-2H3,(H,9,10,12)","pKa1",8,,"Conditions not stated","O5","Uncertain","R18",,,"purin-6(1H)-one, 7-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3922","CSc1nc2c(ncn2C)c(=O)[nH]1","InChI=1S/C7H8N4OS/c1-11-3-8-4-5(11)9-7(13-2)10-6(4)12/h3H,1-2H3,(H,9,10,12)","pKa1",9.5,,"Conditions not stated","O5","Uncertain","R18",,,"purin-6(1H)-one, 9-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3923","CSc1nc(=O)c2[nH]cnc2n1C","InChI=1S/C7H8N4OS/c1-11-5-4(8-3-9-5)6(12)10-7(11)13-2/h3H,1-2H3,(H,8,9)","pKaH1",0,,"Conditions not stated","O","Uncertain","R18",,,"purin-6(3H)-one, 3-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3923","CSc1nc(=O)c2[nH]cnc2n1C","InChI=1S/C7H8N4OS/c1-11-5-4(8-3-9-5)6(12)10-7(11)13-2/h3H,1-2H3,(H,8,9)","pKa1",8.7,,"Conditions not stated","O5","Uncertain","R18",,,"purin-6(3H)-one, 3-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3924","CSc1nc2nc(SC)[nH]c2c(=O)[nH]1","InChI=1S/C7H8N4OS2/c1-13-6-8-3-4(9-6)10-7(14-2)11-5(3)12/h1-2H3,(H2,8,9,10,11,12)","pKaH1",1.4,,"Conditions not stated","O5","Uncertain","R18",,,"purin-6(1H)-one, 2,8-bis(methylthio)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant3924","CSc1nc2nc(SC)[nH]c2c(=O)[nH]1","InChI=1S/C7H8N4OS2/c1-13-6-8-3-4(9-6)10-7(14-2)11-5(3)12/h1-2H3,(H2,8,9,10,11,12)","pKa1",7.5,,"Conditions not stated","O5","Uncertain","R18",,,"purin-6(1H)-one, 2,8-bis(methylthio)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3924","CSc1nc2nc(SC)[nH]c2c(=O)[nH]1","InChI=1S/C7H8N4OS2/c1-13-6-8-3-4(9-6)10-7(14-2)11-5(3)12/h1-2H3,(H2,8,9,10,11,12)","pKa2",10.75,,"Conditions not stated","O5","Uncertain","R18",,,"purin-6(1H)-one, 2,8-bis(methylthio)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3925","O=[PH](O)Cc1ccc(Cl)cc1","InChI=1S/C7H8ClO2P/c8-7-3-1-6(2-4-7)5-11(9)10/h1-4,11H,5H2,(H,9,10)","pKa1",2.39,20,"C=0.005","E3bg","Uncertain","N28",,,"4-Chlorophenylmethylphosphinic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3926","CCOC(=O)c1c[nH]c(=S)[nH]c1=O","InChI=1S/C7H8N2O3S/c1-2-12-6(11)4-3-8-7(13)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,13)","pKa1",6.43,25,"Mixed constant","E3d","Uncertain","G2",,,"Ethyl 1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"5-Pyrimidinecarboxylic acid ethyl ester, 1,2,3,4-tetrahydro-4-oxo-2-thioxo","serjeant",,"A",, +"serjeant3926","CCOC(=O)c1c[nH]c(=S)[nH]c1=O","InChI=1S/C7H8N2O3S/c1-2-12-6(11)4-3-8-7(13)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,13)","pKa1",6.4,35,"Mixed constant","E3d","Very uncertain","G2",,,"Ethyl 1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"5-Pyrimidinecarboxylic acid ethyl ester, 1,2,3,4-tetrahydro-4-oxo-2-thioxo","serjeant",,"A",, +"serjeant3926","CCOC(=O)c1c[nH]c(=S)[nH]c1=O","InChI=1S/C7H8N2O3S/c1-2-12-6(11)4-3-8-7(13)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,13)","pKa1",6.27,45,"Mixed constant","E3d","Very uncertain","G2",,,"Ethyl 1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"5-Pyrimidinecarboxylic acid ethyl ester, 1,2,3,4-tetrahydro-4-oxo-2-thioxo","serjeant",,"A",, +"serjeant3927","CCSc1nc(=O)c(C(=O)O)c[nH]1","InChI=1S/C7H8N2O3S/c1-2-13-7-8-3-4(6(11)12)5(10)9-7/h3H,2H2,1H3,(H,11,12)(H,8,9,10)","pKa1",6.01,25,"C=0.002, I=0.1((CH3)4 NBr)","E3bg","Approximate","T63",,,"5-Pyrimidinecarboxylic acid, 2-ethylthio-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3927","CCSc1nc(=O)c(C(=O)O)c[nH]1","InChI=1S/C7H8N2O3S/c1-2-13-7-8-3-4(6(11)12)5(10)9-7/h3H,2H2,1H3,(H,11,12)(H,8,9,10)","pKa2",10.52,25,"C=0.002, I=0.1((CH3)4 NBr)","E3bg","Approximate","T63",,,"5-Pyrimidinecarboxylic acid, 2-ethylthio-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3928","O=[PH](O)COc1ccc(Cl)cc1","InChI=1S/C7H8ClO3P/c8-6-1-3-7(4-2-6)11-5-12(9)10/h1-4,12H,5H2,(H,9,10)","pKa1",1,20,,"O5","Approximate","P60",,,"phenoxymethylphosphinic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3929","O=C(NP(=O)(O)O)c1ccccc1","InChI=1S/C7H8NO4P/c9-7(8-13(10,11)12)6-4-2-1-3-5-6/h1-5H,(H3,8,9,10,11,12)","pKa1",1.99,30,"I=0.1 (KCl), mixed constants +Solutions of monocyclohexyl ammonium salt used","E3bg","Approximate","Z9",,,"phosphoramidic acid, N-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3929","O=C(NP(=O)(O)O)c1ccccc1","InChI=1S/C7H8NO4P/c9-7(8-13(10,11)12)6-4-2-1-3-5-6/h1-5H,(H3,8,9,10,11,12)","pKa2",6.42,30,"I=0.1 (KCl), mixed constants +Solutions of monocyclohexyl ammonium salt used","E3bg","Approximate","Z9",,,"phosphoramidic acid, N-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3929","O=C(NP(=O)(O)O)c1ccccc1","InChI=1S/C7H8NO4P/c9-7(8-13(10,11)12)6-4-2-1-3-5-6/h1-5H,(H3,8,9,10,11,12)","pKa3",14,30,"I=0.1 (KCl), mixed constants +Solutions of monocyclohexyl ammonium salt used","E3bg","Very uncertain","Z9",,,"phosphoramidic acid, N-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","30 (assumed)", +"serjeant3930","O=C(O)CN(CC(=O)O)c1nccs1","InChI=1S/C7H8N2O4S/c10-5(11)3-9(4-6(12)13)7-8-1-2-14-7/h1-2H,3-4H2,(H,10,11)(H,12,13)","pKa3",9.28,,,"E",,"D66",,,"3-Azapentanedioic acid, 3-(2-thiazolyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-thiazolyl)","serjeant",,"A",, +"serjeant3930","O=C(O)CN(CC(=O)O)c1nccs1","InChI=1S/C7H8N2O4S/c10-5(11)3-9(4-6(12)13)7-8-1-2-14-7/h1-2H,3-4H2,(H,10,11)(H,12,13)","pKa4",9.81,,,"E",,"D66",,,"3-Azapentanedioic acid, 3-(2-thiazolyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-thiazolyl)","serjeant",,"A",, +"serjeant3931","O=P(O)(O)COc1ccccc1Cl","InChI=1S/C7H8ClO4P/c8-6-3-1-2-4-7(6)12-5-13(9,10)11/h1-4H,5H2,(H2,9,10,11)","pKa1",1.43,20,"I=0.01-0.02","O5","Approximate","P60",,,"phenoxymethylphosphonic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3931","O=P(O)(O)COc1ccccc1Cl","InChI=1S/C7H8ClO4P/c8-6-3-1-2-4-7(6)12-5-13(9,10)11/h1-4H,5H2,(H2,9,10,11)","pKa2",6.83,20,"I=0.02","E3bg","Approximate","P60",,,"phenoxymethylphosphonic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3931","O=P(O)(O)COc1ccccc1Cl","InChI=1S/C7H8ClO4P/c8-6-3-1-2-4-7(6)12-5-13(9,10)11/h1-4H,5H2,(H2,9,10,11)","pKa2",6.8,20,"I=0.01-0.02","O5","Approximate","P60",,,"phenoxymethylphosphonic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant3932","O=P(O)(O)COc1ccc(Cl)cc1","InChI=1S/C7H8ClO4P/c8-6-1-3-7(4-2-6)12-5-13(9,10)11/h1-4H,5H2,(H2,9,10,11)","pKa2",6.82,20,"I=0.02","E3bg","Approximate","P60",,,"phenoxymethylphosphonic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3933","C[n+]1ccccc1C=NO.[I-]","InChI=1S/C7H8N2O.HI/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H","pKa1(anti)",8,,"C=0.04","E3bg","Uncertain","W36",,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"PAM-2","serjeant",,"A",, +"serjeant3933","C[n+]1ccccc1C=NO.[I-]","InChI=1S/C7H8N2O.HI/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H","pKa1(syn)",9.9,,"C=0.04","E3bg","Very uncertain","W36",,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"PAM-2","serjeant",,"A",, +"serjeant3933","C[n+]1ccccc1C=NO.[I-]","InChI=1S/C7H8N2O.HI/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H","pKa1",8,25,"C=0.005-0.01, mixed constant","E3bg","Uncertain","L65",,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"PAM-2","serjeant",,"A",, +"serjeant3933","C[n+]1ccccc1C=NO.[I-]","InChI=1S/C7H8N2O.HI/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H","pKa1",7.82,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","G39",,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"PAM-2","serjeant",,"A",, +"serjeant3934","C[n+]1cccc(C=NO)c1.[I-]","InChI=1S/C7H8N2O.HI/c1-9-4-2-3-7(6-9)5-8-10;/h2-6H,1H3;1H","pKa1",9.2,,"C=0.04","E3bg","Uncertain","W36",,,"3-hydroxyiminomethyl- 1-Methylpyridinium iodide","['OPSIN_name1', 'chemaxon_name1']",2,"PAM-3","serjeant",,"A",, +"serjeant3934","C[n+]1cccc(C=NO)c1.[I-]","InChI=1S/C7H8N2O.HI/c1-9-4-2-3-7(6-9)5-8-10;/h2-6H,1H3;1H","pKa1",9.1,25,"C=0.005-0.01, I=0.5(KNO3), mixed constant","E3bg","Uncertain","L65",,,"3-hydroxyiminomethyl- 1-Methylpyridinium iodide","['OPSIN_name1', 'chemaxon_name1']",2,"PAM-3","serjeant",,"A",, +"serjeant3934","C[n+]1cccc(C=NO)c1.[I-]","InChI=1S/C7H8N2O.HI/c1-9-4-2-3-7(6-9)5-8-10;/h2-6H,1H3;1H","pKa1",9.1,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","G39",,,"3-hydroxyiminomethyl- 1-Methylpyridinium iodide","['OPSIN_name1', 'chemaxon_name1']",2,"PAM-3","serjeant",,"A",, +"serjeant3935","C[n+]1ccc(C=NO)cc1.[I-]","InChI=1S/C7H8N2O.HI/c1-9-4-2-7(3-5-9)6-8-10;/h2-6H,1H3;1H","pKa1",8.6,,"C=0.04","E3bg","Uncertain","W36",,,"4-hydroxyiminomethyl- 1-Methylpyridinium iodide","['OPSIN_name1', 'chemaxon_name1']",2,"PAM-4","serjeant",,"A",, +"serjeant3935","C[n+]1ccc(C=NO)cc1.[I-]","InChI=1S/C7H8N2O.HI/c1-9-4-2-7(3-5-9)6-8-10;/h2-6H,1H3;1H","pKa1",8.5,25,"C=0.005-0.01, I=0.5(KNO3), mixed constant","E3bg","Uncertain","L65",,,"4-hydroxyiminomethyl- 1-Methylpyridinium iodide","['OPSIN_name1', 'chemaxon_name1']",2,"PAM-4","serjeant",,"A",, +"serjeant3935","C[n+]1ccc(C=NO)cc1.[I-]","InChI=1S/C7H8N2O.HI/c1-9-4-2-7(3-5-9)6-8-10;/h2-6H,1H3;1H","pKa1",8.23,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","G39",,,"4-hydroxyiminomethyl- 1-Methylpyridinium iodide","['OPSIN_name1', 'chemaxon_name1']",2,"PAM-4","serjeant",,"A",, +"serjeant3936","Cc1ccc(S(N)(=O)=O)cc1","InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)","pKa1",10.17,20,"C=0.0025, I=0.1(KCl), mixed constant","E3bg","Approximate","W33",,,"benzenesulfonamide, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3937","C[n+]1cccc(O)c1C=NO.[I-]","InChI=1S/C7H8N2O2.HI/c1-9-4-2-3-7(10)6(9)5-8-11;/h2-5,10H,1H3;1H","pK(OH)",4.8,,"C=0.04","E3bg","Uncertain","W36",,,"1-Methylpyridinium iodide, 3-hydroxy-2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant3938","C[n+]1ccccc1C(=O)NO.[I-]","InChI=1S/C7H8N2O2.HI/c1-9-5-3-2-4-6(9)7(10)8-11;/h2-5H,1H3,(H-,8,10,11);1H","pKa1",5.25,30,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","E18",,,"1-Methylpyridinium iodide, 2-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"2-Pyridinecarbohydroxamic acid 1-methiodide","serjeant",,"A",, +"serjeant3938","C[n+]1ccccc1C(=O)NO.[I-]","InChI=1S/C7H8N2O2.HI/c1-9-5-3-2-4-6(9)7(10)8-11;/h2-5H,1H3,(H-,8,10,11);1H","pKa1",5.5,"not_stated","C=0.04","E3bg","Uncertain","H2",,,"1-Methylpyridinium iodide, 2-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"2-Pyridinecarbohydroxamic acid 1-methiodide","serjeant",,"A",, +"serjeant3939","C[n+]1cccc(C(=O)NO)c1.[I-]","InChI=1S/C7H8N2O2.HI/c1-9-4-2-3-6(5-9)7(10)8-11;/h2-5H,1H3,(H-,8,10,11);1H","pKa1",6.41,30,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","E18",,,"1-Methylpyridinium iodide, 3-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"3-Pyridinecarbohydroxamic acid 1-methiodide","serjeant",,"A",, +"serjeant3939","C[n+]1cccc(C(=O)NO)c1.[I-]","InChI=1S/C7H8N2O2.HI/c1-9-4-2-3-6(5-9)7(10)8-11;/h2-5H,1H3,(H-,8,10,11);1H","pKa1",6.5,"not_stated","C=0.04","E3bg","Uncertain","H2",,,"1-Methylpyridinium iodide, 3-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"3-Pyridinecarbohydroxamic acid 1-methiodide","serjeant",,"A",, +"serjeant3940","C[n+]1ccc(C(=O)NO)cc1.[I-]","InChI=1S/C7H8N2O2.HI/c1-9-4-2-6(3-5-9)7(10)8-11;/h2-5H,1H3,(H-,8,10,11);1H","pKa1",5.95,30,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","E18",,,"1-Methylpyridinium iodide, 4-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"4-Pyridinecarbohydroxamic acid 1-methiodide","serjeant",,"A",, +"serjeant3940","C[n+]1ccc(C(=O)NO)cc1.[I-]","InChI=1S/C7H8N2O2.HI/c1-9-4-2-6(3-5-9)7(10)8-11;/h2-5H,1H3,(H-,8,10,11);1H","pKa1",6.3,,"C=0.04","E3bg","Uncertain","H2",,,"1-Methylpyridinium iodide, 4-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"4-Pyridinecarbohydroxamic acid 1-methiodide","serjeant",,"A",, +"serjeant3941","COc1ccc(S(N)(=O)=O)cc1","InChI=1S/C7H9NO3S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H2,8,9,10)","pKa1",10.22,20,"C=0.0025, I=0.1(KCl), mixed constant","E3bg","Approximate","W33",,,"benzenesulfonamide, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3942","O=S(=O)(O)CCc1ccccn1","InChI=1S/C7H9NO3S/c9-12(10,11)6-4-7-3-1-2-5-8-7/h1-3,5H,4,6H2,(H,9,10,11)","pKa1",5.14,25,"I=0.1(NaClO4), mixed constant","E3bg","Approximate","B15",,,"2-(2-pyridyl)- Ethanesulfonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3943b","CCOC(=O)/C=C1/NC(=O)CS1","InChI=1S/C7H9NO3S/c1-2-11-7(10)3-6-8-5(9)4-12-6/h3H,2,4H2,1H3,(H,8,9)/b6-3-","pKa1",8.02,"not_stated","I=0.01","O5","Uncertain","T14",,,"Ethyl 2-(4-oxothiazolidin-2-ylidene)acetate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3944","Cc1cccc(C(O)S(=O)(=O)O)n1","InChI=1S/C7H9NO4S/c1-5-3-2-4-6(8-5)7(9)13(10,11)12/h2-4,7,9H,1H3,(H,10,11,12)","pKa1",4.83,25,"I=0.1(NaClO4), mixed constants","E3bg","Approximate","B15",,,"methanesulfonic acid, α-hydroxy-α-(6-methyl-2-pyridyl)-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3944","Cc1cccc(C(O)S(=O)(=O)O)n1","InChI=1S/C7H9NO4S/c1-5-3-2-4-6(8-5)7(9)13(10,11)12/h2-4,7,9H,1H3,(H,10,11,12)","pKa2",9.88,25,"I=0.1(NaClO4), mixed constants","E3bg","Approximate","B15",,,"methanesulfonic acid, α-hydroxy-α-(6-methyl-2-pyridyl)-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3945","CCCc1cc(=O)[nH]c(=S)[nH]1","InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)","pKa1",7.76,25,"Mixed constant","E3d","Uncertain","G2",,,"2,3-dihydro-6-propyl-2-thioxo-Pyrimidin-4(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3945","CCCc1cc(=O)[nH]c(=S)[nH]1","InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)","pKa1",7.48,35,"Mixed constant","E3d","Very uncertain","G2",,,"2,3-dihydro-6-propyl-2-thioxo-Pyrimidin-4(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3945","CCCc1cc(=O)[nH]c(=S)[nH]1","InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)","pKa1",7.17,45,"Mixed constant","E3d","Very uncertain","G2",,,"2,3-dihydro-6-propyl-2-thioxo-Pyrimidin-4(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3945","CCCc1cc(=O)[nH]c(=S)[nH]1","InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)","pKa1",7.8,25,"C=0.0001, mixed constant","O5","Uncertain","G2",,,"2,3-dihydro-6-propyl-2-thioxo-Pyrimidin-4(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3946","COP(=O)(O)c1ccc(N)cc1","InChI=1S/C7H10NO3P/c1-11-12(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3,(H,9,10)","pKa1",3.8,"not_stated","Mixed constant","E3d","Very uncertain","B175",,,"Methyl hydrogen 4-aminophenylphosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3949","NC(c1ccccc1)(P(=O)(O)O)P(=O)(O)O","InChI=1S/C7H11NO6P2/c8-7(15(9,10)11,16(12,13)14)6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)(H2,12,13,14)","pKa1",1.6,25,"I=0.1(KCl), mixed constant","E3bg","Uncertain","D71",,,"1-amino-1-phenyl- Methylenediphosphonic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3949","NC(c1ccccc1)(P(=O)(O)O)P(=O)(O)O","InChI=1S/C7H11NO6P2/c8-7(15(9,10)11,16(12,13)14)6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)(H2,12,13,14)","pKa2",5.29,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","D71",,,"1-amino-1-phenyl- Methylenediphosphonic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","25 (assumed)", +"serjeant3949","NC(c1ccccc1)(P(=O)(O)O)P(=O)(O)O","InChI=1S/C7H11NO6P2/c8-7(15(9,10)11,16(12,13)14)6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)(H2,12,13,14)","pKa3",8.17,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","D71",,,"1-amino-1-phenyl- Methylenediphosphonic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","25 (assumed)", +"serjeant3949","NC(c1ccccc1)(P(=O)(O)O)P(=O)(O)O","InChI=1S/C7H11NO6P2/c8-7(15(9,10)11,16(12,13)14)6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)(H2,12,13,14)","pKa4(NH+)",10.29,25,"I=0.1(KCl), mixed constant","E3bg","Uncertain","D71",,,"1-amino-1-phenyl- Methylenediphosphonic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","25 (assumed)", +"serjeant3951","CSCCC(NC(=O)CN)C(=O)O","InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)","pKaH1",3.16,25,"I=0.1(NaClO4)","E3bg","Approximate","S139",,,"5-Thiahexanoic acid, 2-(aminoacetylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",5,"Glycyl-DL-methionine","serjeant",,"AH",, +"serjeant3951","CSCCC(NC(=O)CN)C(=O)O","InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)","pKa1",8.51,25,"I=0.1(NaClO4)","E3bg","Approximate","S139",,,"5-Thiahexanoic acid, 2-(aminoacetylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",5,"Glycyl-DL-methionine","serjeant",,"A",, +"serjeant3953","C[N+](C)(C)CCCC(=O)O.[Cl-]","InChI=1S/C7H15NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-6H2,1-3H3;1H","pKa1",4.02,25,"C=0.01","E3bg","Approximate","Y5",,,"butanoic acid, 4-trimethylammonio-, chloride-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant3954","C[N+](C)(C)CC(O)CC(=O)O.[Cl-]","InChI=1S/C7H15NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;/h6,9H,4-5H2,1-3H3;1H","pKa1",3.8,25,"C=0.01","E3bg","Approximate","Y5",,,"butanoic acid, 3-hydroxy-4-trimethylammonio-, chloride-","['manual_inconsistent']",1,"Carnitine hydrochloride","serjeant",,"A",, +"serjeant3955","C[N+](C)(C)CCCC(=O)NO.[Br-]","InChI=1S/C7H16N2O2.BrH/c1-9(2,3)6-4-5-7(10)8-11;/h4-6H2,1-3H3,(H-,8,10,11);1H","pKa1",8.6,25,"C=0.02, I=0.1 (KCl), mixed constant","E3bg","Uncertain","M66",,,"butanohydroxamic acid, 4-trimethylammonio-, bromide-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","25(?)", +"serjeant3956","F[B-](F)(F)F.N#[N+]c1ccccc1C(=O)O","InChI=1S/C7H4N2O2.BF4/c8-9-6-4-2-1-3-5(6)7(10)11;2-1(3,4)5/h1-4H;/q;-1/p+1","pKa1",1.47,0,"Mixed constant","E3bg","Uncertain","L36",,,"benzenediazonium fluoborate, 2-carboxy-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3957","F[B-](F)(F)F.N#[N+]c1cccc(C(=O)O)c1","InChI=1S/C7H4N2O2.BF4/c8-9-6-3-1-2-5(4-6)7(10)11;2-1(3,4)5/h1-4H;/q;-1/p+1","pKa1",2.55,0,"Mixed constant","E3bg","Uncertain","L36",,,"benzenediazonium fluoborate, 3-carboxy-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3958","F[B-](F)(F)F.N#[N+]c1ccc(C(=O)O)cc1","InChI=1S/C7H4N2O2.BF4/c8-9-6-3-1-5(2-4-6)7(10)11;2-1(3,4)5/h1-4H;/q;-1/p+1","pKa1",2.41,0,"Mixed constant","E3bg","Uncertain","L36",,,"benzenediazonium fluoborate, 4-carboxy-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant3959","O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O","InChI=1S/C8H4O9/c9-5(10)1-2(6(11)12)4(8(15)16)17-3(1)7(13)14/h(H,9,10)(H,11,12)(H,13,14)(H,15,16)","pKa1",1.37,"not_stated","Mixed constants","E3bg","Uncertain","C69",,,"Furantetracarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3959","O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O","InChI=1S/C8H4O9/c9-5(10)1-2(6(11)12)4(8(15)16)17-3(1)7(13)14/h(H,9,10)(H,11,12)(H,13,14)(H,15,16)","pKa2",2.1,"not_stated","Mixed constants","E3bg","Uncertain","C69",,,"Furantetracarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3959","O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O","InChI=1S/C8H4O9/c9-5(10)1-2(6(11)12)4(8(15)16)17-3(1)7(13)14/h(H,9,10)(H,11,12)(H,13,14)(H,15,16)","pKa3",3.73,"not_stated","Mixed constants","E3bg","Uncertain","C69",,,"Furantetracarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3959","O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O","InChI=1S/C8H4O9/c9-5(10)1-2(6(11)12)4(8(15)16)17-3(1)7(13)14/h(H,9,10)(H,11,12)(H,13,14)(H,15,16)","pKa4",7.7,"not_stated","Mixed constants","E3bg","Uncertain","C69",,,"Furantetracarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3960","O=Cc1ccccc1C=O","InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H","pKa1",13,25,"C=0.0001, pK of hydrated species","O7, R4","Approximate","B111",,,"1,2-Benzenedicarbaldehyde","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant3961","Oc1cccc2occc12","InChI=1S/C8H6O2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,9H","pKa1",9.06,20,"2% ethanol","O5","Approximate","D32",,,"Benzo[b]furan-4-ol","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"2% ethanol" +"serjeant3962","O=Cc1cccc(C(=O)O)c1","InChI=1S/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)","pKa1",3.84,25,,"E3bg","Approximate","H58",,,"benzoic acid, 3-formyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3963","O=Cc1ccc(C(=O)O)cc1","InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)","pKa1",3.77,25,,"E3bg","Approximate","H58",,,"benzoic acid, 4-formyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3963","O=Cc1ccc(C(=O)O)cc1","InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)","pKa1",3.75,25,,"C2","Approximate","H58",,,"benzoic acid, 4-formyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3964","O=C(O)c1cccccc1=O","InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(7)8(10)11/h1-5H,(H,10,11)","pKa1",3.73,25,"C=0.001","E3bg","Approximate","T5",,,"cycloheptatriene-1-carboxylic acid, 7-oxo-1,3,5-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3965","O=C(O)c1ccccc1C(=O)O","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","pKa1",2.97,35,"I=0.03","E3bg, R3d","Approximate","N7",," Values for pK1 in mixed solvents given in D44","1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Phthalic acid","serjeant",,"A",, +"serjeant3965","O=C(O)c1ccccc1C(=O)O","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","pKa2",5.43,35,"I=0.03","E3bg, R3d","Approximate","N7",," Values for pK1 in mixed solvents given in D44","1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Phthalic acid","serjeant",,"A",, +"serjeant3965","O=C(O)c1ccccc1C(=O)O","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","pKa1",2.76,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","Y10",," Values for pK1 in mixed solvents given in D44","1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Phthalic acid","serjeant",,"A",, +"serjeant3965","O=C(O)c1ccccc1C(=O)O","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","pKa2",4.92,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","Y10",," Values for pK1 in mixed solvents given in D44","1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Phthalic acid","serjeant",,"A",, +"serjeant3965","O=C(O)c1ccccc1C(=O)O","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","pKa1",2.63,25,"I=1.0(KNO3), concentration constants","E3bg","Approximate","R5",," Values for pK1 in mixed solvents given in D44","1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Phthalic acid","serjeant",,"A",, +"serjeant3965","O=C(O)c1ccccc1C(=O)O","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","pKa2",4.73,25,"I=1.0(KNO3), concentration constants","E3bg","Approximate","R5",," Values for pK1 in mixed solvents given in D44","1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Phthalic acid","serjeant",,"A",, +"serjeant3965","O=C(O)c1ccccc1C(=O)O","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","pKa1",3.05,25,"I=3.0(NaClO4)","E3bg","Uncertain","P5",," Values for pK1 in mixed solvents given in D44","1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Phthalic acid","serjeant",,"A",, +"serjeant3965","O=C(O)c1ccccc1C(=O)O","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","pKa2",4.89,25,"I=3.0(NaClO4)","E3bg","Uncertain","P5",," Values for pK1 in mixed solvents given in D44","1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Phthalic acid","serjeant",,"A",, +"serjeant3966","O=C(O)c1cccc(C(=O)O)c1","InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)","pKa1",3.7,25,"C=0.00016, I=0.014","O5","Approximate","A66",,,"1,3-Benzenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3966","O=C(O)c1cccc(C(=O)O)c1","InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)","pKa2",4.6,25,"C=0.00016, I=0.014","O5","Approximate","A66",,,"1,3-Benzenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3966","O=C(O)c1cccc(C(=O)O)c1","InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)","pKa1",3,20,"C=0.005","E3bg","Uncertain","D44","Values in mixed solvents are also given",,"1,3-Benzenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3967","O=C(O)c1ccc(C(=O)O)cc1","InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)","pKa2",4.34,20,"I=0.1 (KCl), mixed constant","E3bg","Approximate","W32",,,"1,4-Benzenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3967","O=C(O)c1ccc(C(=O)O)cc1","InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)","pKa1",3.5,20,"C=0.005","E3bg","Uncertain","D44",,,"1,4-Benzenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3968","O=C(O)c1ccc2c(c1)OCO2","InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)","pKa1",4.5,25,"C=0.003, 5%(v/v) ethanol","E3bg","Uncertain","B190",,,"benzoic acid, 3,4-methylenedioxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"5%(v/v) ethanol" +"serjeant3969","O=C(O)c1ccccc(O)c1=O","InChI=1S/C8H6O4/c9-6-4-2-1-3-5(7(6)10)8(11)12/h1-4H,(H,9,10)(H,11,12)","pKa1",3.2,25,"C=0.001","E3bg","Approximate","T5",,,"1,3,5-Cycloheptatriene-1-carboxylic acid, 6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3969","O=C(O)c1ccccc(O)c1=O","InChI=1S/C8H6O4/c9-6-4-2-1-3-5(7(6)10)8(11)12/h1-4H,(H,9,10)(H,11,12)","pKa2",7.98,25,"C=0.001","E3bg","Approximate","T5",,,"1,3,5-Cycloheptatriene-1-carboxylic acid, 6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3970","O=C(O)c1ccc(O)c(=O)cc1","InChI=1S/C8H6O4/c9-6-3-1-5(8(11)12)2-4-7(6)10/h1-4H,(H,9,10)(H,11,12)","pKa1",4.05,25,"C=0.001","E3bg","Approximate","T5",,,"4-hydroxy-5-oxo-1,3,6- Cycloheptatriene-1-carboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3970","O=C(O)c1ccc(O)c(=O)cc1","InChI=1S/C8H6O4/c9-6-3-1-5(8(11)12)2-4-7(6)10/h1-4H,(H,9,10)(H,11,12)","pKa2",6.41,25,"C=0.001","E3bg","Approximate","T5",,,"4-hydroxy-5-oxo-1,3,6- Cycloheptatriene-1-carboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3971","O=C(O)c1cccc(O)c(=O)c1","InChI=1S/C8H6O4/c9-6-3-1-2-5(8(11)12)4-7(6)10/h1-4H,(H,9,10)(H,11,12)","pKa1",3.42,25,"C=0.001","E3bg","Approximate","T5",,,"4-hydroxy-3-oxo-1,4,6- Cycloheptatriene-1-carboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3971","O=C(O)c1cccc(O)c(=O)c1","InChI=1S/C8H6O4/c9-6-3-1-2-5(8(11)12)4-7(6)10/h1-4H,(H,9,10)(H,11,12)","pKa2",7.03,25,"C=0.001","E3bg","Approximate","T5",,,"4-hydroxy-3-oxo-1,4,6- Cycloheptatriene-1-carboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3972","c1ccc2[nH]ccc2c1","InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H","pKa1(NH)",16.97,25,"In aq. KOH, H_ scale","O7","Uncertain","Y3",,,"Indole","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"KOH" +"serjeant3973","CC(=O)c1ccccc1","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","pKa1",19.2,,,"KIN","Uncertain","B47",,,"Acetophenone","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3974","Cc1cccc(C=O)c1","InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3","pKa1",15,25,"C=0.0001, pK of hydrate","O7,R4","Uncertain","B111",,,"benzaldehyde, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3975","Cc1ccc(C=O)cc1","InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","pKa1",15.39,25,"C=0.0001, pK of hydrate","O7,R4","Uncertain","B111",,,"benzaldehyde, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3976","O=C(O)Cc1ccccc1","InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",4.307,25,"m=0.005-0.02","E1cg, R4","Reliable","K30",," Other values in H49 and S88","acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3976","O=C(O)Cc1ccccc1","InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",4.305,25,"Equation given for variation of pK with temperature","C2, R1e","Reliable","S89","Thermodynamic quantities are derived from the results"," Other values in H49 and S88","acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3976","O=C(O)Cc1ccccc1","InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",4.311,25,"Equation given for variation of pK with temperature","C2, R1a/b","Approximate","F18",," Other values in H49 and S88","acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3976","O=C(O)Cc1ccccc1","InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",4.2,31,"I=0.1(NaClO4), mixed constant","E3bg","Approximate","R11",," Other values in H49 and S88","acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3976","O=C(O)Cc1ccccc1","InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",4.33,25,"I<0.07","O3","Approximate","B51",," Other values in H49 and S88","acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3976","O=C(O)Cc1ccccc1","InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",4.79,25,"Based on pK=5.28 for acetic acid in D2O","O3","Approximate","B51",," Other values in H49 and S88","acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant3976","O=C(O)Cc1ccccc1","InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",4.287,15,"Equation given for variation of pK with temperature","C2, R1e","Reliable","S89","Thermodynamic quantities are derived from the results"," Other values in H49 and S88","acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3976","O=C(O)Cc1ccccc1","InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",4.329,35,"Equation given for variation of pK with temperature","C2, R1e","Reliable","S89","Thermodynamic quantities are derived from the results"," Other values in H49 and S88","acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3976","O=C(O)Cc1ccccc1","InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",4.374,50,"Equation given for variation of pK with temperature","C2, R1e","Reliable","S89","Thermodynamic quantities are derived from the results"," Other values in H49 and S88","acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3976","O=C(O)Cc1ccccc1","InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",4.407,60,"Equation given for variation of pK with temperature","C2, R1e","Reliable","S89","Thermodynamic quantities are derived from the results"," Other values in H49 and S88","acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3976","O=C(O)Cc1ccccc1","InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",4.462,75,"Equation given for variation of pK with temperature","C2, R1e","Reliable","S89","Thermodynamic quantities are derived from the results"," Other values in H49 and S88","acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3976","O=C(O)Cc1ccccc1","InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",4.529,90,"Equation given for variation of pK with temperature","C2, R1e","Reliable","S89","Thermodynamic quantities are derived from the results"," Other values in H49 and S88","acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3976","O=C(O)Cc1ccccc1","InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",4.095,25,"Equation given for variation of pK with temperature +P=1000 (bar)","C2, R1a/b","Approximate","F18",," Other values in H49 and S88","acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","1000 (bar)","A",, +"serjeant3976","O=C(O)Cc1ccccc1","InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",3.917,25,"Equation given for variation of pK with temperature +P=2000 (bar)","C2, R1a/b","Approximate","F18",," Other values in H49 and S88","acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2000 (bar)","A",, +"serjeant3976","O=C(O)Cc1ccccc1","InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",3.762,25,"Equation given for variation of pK with temperature +P=3000 (bar)","C2, R1a/b","Approximate","F18",," Other values in H49 and S88","acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","3000 (bar)","A",, +"serjeant3977","O=C(CO)c1ccccc1","InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2","pKa1",10.22,25,"I=0.1-0.15(NaClO4), mixed constant","E3bg","Approximate","F25",,,"acetophenone, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3977","O=C(CO)c1ccccc1","InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2","pKa1",10.26,25,"C=0.0002","O5","Approximate","M19",,,"acetophenone, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3977","O=C(CO)c1ccccc1","InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2","pKa1",10.07,25,"I=0.1, mixed constant","O5","Approximate","M19",,,"acetophenone, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3977","O=C(CO)c1ccccc1","InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2","pKa1",10.06,20,"I=0.1-0.15(NaClO4), mixed constant","O5","Approximate","P30",,,"acetophenone, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3978","CC(=O)c1cccc(O)c1","InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3","pKa1",9.25,25,"C=0.0003, I=0.01","O5","Approximate","E23",,,"acetophenone, 3-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3979","CC(=O)c1ccc(O)cc1","InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3","pKa1",8.05,25,"C=0.0003, I=0.01","O5","Approximate","E23",,,"acetophenone, 4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3979","CC(=O)c1ccc(O)cc1","InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3","pKa1",8.01,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","H51",,,"acetophenone, 4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3979","CC(=O)c1ccc(O)cc1","InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3","pKa1",7.87,25,"C=0.0002, I=0.1, mixed constant","O5","Approximate","M19",,,"acetophenone, 4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3980","COc1cccc(C=O)c1","InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3","pKa1",14.61,25,"C=0.001, 1% ethanol, pK of hydrate","O7, R4","Uncertain","B111",,,"benzaldehyde, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant3981","COc1ccc(C=O)cc1","InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3","pKa1",15.96,25,"C=0.0001, 1% ethanol, pK of hydrate","O7, R4","Uncertain","B111",,,"benzaldehyde, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant3982","Cc1ccccc1C(=O)O","InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",3.98,20,"C=0.001, 1% ethanol","E3bg","Approximate","P22",,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant3982","Cc1ccccc1C(=O)O","InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",3.93,25,"I=0.008","E3bg","Approximate","L76",,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3982","Cc1ccccc1C(=O)O","InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",3.898,25,"I=0.008","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3982","Cc1ccccc1C(=O)O","InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",3.868,15,"I=0.008","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3982","Cc1ccccc1C(=O)O","InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",3.876,20,"I=0.008","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3982","Cc1ccccc1C(=O)O","InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",3.907,30,"I=0.008","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3982","Cc1ccccc1C(=O)O","InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",3.912,35,"I=0.008","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3982","Cc1ccccc1C(=O)O","InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",3.931,40,"I=0.008","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3983","Cc1cccc(C(=O)O)c1","InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.254,25,"Value calculated from thermodynamic data given in the reference","O5a","Reliable","B91",," Other values in P24 and P27","benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3983","Cc1cccc(C(=O)O)c1","InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.274,25,"Thermodynamic values are derived from the results","O5","Approximate","W38",," Other values in P24 and P27","benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3983","Cc1cccc(C(=O)O)c1","InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.29,25,"I=0.008","E3bg","Approximate","L76",," Other values in P24 and P27","benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3983","Cc1cccc(C(=O)O)c1","InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.29,20,"C=0.001 in 1% ethanol","E3bg","Approximate","P26",," Other values in P24 and P27","benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant3983","Cc1cccc(C(=O)O)c1","InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.303,15,"Thermodynamic values are derived from the results","O5","Approximate","W38",," Other values in P24 and P27","benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3983","Cc1cccc(C(=O)O)c1","InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.286,20,"Thermodynamic values are derived from the results","O5","Approximate","W38",," Other values in P24 and P27","benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3983","Cc1cccc(C(=O)O)c1","InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.255,30,"Thermodynamic values are derived from the results","O5","Approximate","W38",," Other values in P24 and P27","benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3983","Cc1cccc(C(=O)O)c1","InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.24,35,"Thermodynamic values are derived from the results","O5","Approximate","W38",," Other values in P24 and P27","benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3983","Cc1cccc(C(=O)O)c1","InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.238,40,"Thermodynamic values are derived from the results","O5","Approximate","W38",," Other values in P24 and P27","benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3984","Cc1ccc(C(=O)O)cc1","InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.373,25,"Value calculated from thermodynamic data given in the reference","O5a","Reliable","B91",,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3984","Cc1ccc(C(=O)O)cc1","InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.367,25,"Value calculated from thermodynamic data given in the reference","O5","Approximate","W38",,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3984","Cc1ccc(C(=O)O)cc1","InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.41,25,"I=0.01","E3bg","Approximate","L76",,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3984","Cc1ccc(C(=O)O)cc1","InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.4,20,"C=0.001, 1% ethanol","E3bg","Approximate","P25",,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant3984","Cc1ccc(C(=O)O)cc1","InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.37,,"Conditions not stated","O5","Uncertain","S62","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3984","Cc1ccc(C(=O)O)cc1","InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.389,15,"Value calculated from thermodynamic data given in the reference","O5","Approximate","W38",,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3984","Cc1ccc(C(=O)O)cc1","InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.377,20,"Value calculated from thermodynamic data given in the reference","O5","Approximate","W38",,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3984","Cc1ccc(C(=O)O)cc1","InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.347,30,"Value calculated from thermodynamic data given in the reference","O5","Approximate","W38",,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3984","Cc1ccc(C(=O)O)cc1","InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.333,35,"Value calculated from thermodynamic data given in the reference","O5","Approximate","W38",,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3984","Cc1ccc(C(=O)O)cc1","InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.325,40,"Value calculated from thermodynamic data given in the reference","O5","Approximate","W38",,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3985","Cc1ccccc(=O)c1O","InChI=1S/C8H8O2/c1-6-4-2-3-5-7(9)8(6)10/h2-5H,1H3,(H,9,10)","pKa1",7.92,25,,"E3bg","Uncertain","Y15",,,"cycloheptatrien-1-one, 2-hydroxy-3-methyl-2,4,6-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3986","Cc1cccc(=O)c(O)c1","InChI=1S/C8H8O2/c1-6-3-2-4-7(9)8(10)5-6/h2-5H,1H3,(H,9,10)","pKa1",7.26,25,,"E3bg","Uncertain","Y15",,,"cycloheptatrien-1-one, 2-hydroxy-4-methyl-2,4,6-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3987","Cc1ccc(O)c(=O)cc1","InChI=1S/C8H8O2/c1-6-2-4-7(9)8(10)5-3-6/h2-5H,1H3,(H,9,10)","pKa1",7.32,25,,"E3bg","Uncertain","Y15",,,"cycloheptatrien-1-one, 2-hydroxy-5-methyl-2,4,6-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3988","O=C(O)C(O)c1ccccc1","InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)","pKa1",3.19,25,"I=0.1(KNO3)","E3bg","Approximate","P80",,,"acetic acid, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3988","O=C(O)C(O)c1ccccc1","InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)","pKa1",3.14,25,"I=1.0(KNO3), concentration constant","E3bg","Approximate","P80",,,"acetic acid, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant3988","O=C(O)C(O)c1ccccc1","InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)","pKa1",2.91,20,"I=1.0(KNO3), concentration constant","ROT","Uncertain","C84",,,"acetic acid, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3988","O=C(O)C(O)c1ccccc1","InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)","pKa2",16.39,20,"I=1.0(KNO3), concentration constant","ROT","Uncertain","C84",,,"acetic acid, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3988","O=C(O)C(O)c1ccccc1","InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)","pKa2",15.1,,"Conditions not stated","O5","Uncertain","B43",,,"acetic acid, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant3989","O=C(O)COc1ccccc1","InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",3.11,20,"I=0.005","E3bg","Approximate","P60",,"n H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3989","O=C(O)COc1ccccc1","InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",3.12,20,"I=0.001","O5","Approximate","P60",,"n H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20 (assumed)", +"serjeant3989","O=C(O)COc1ccccc1","InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",3.16,25,"I=0.001","E3ag","Approximate","H48",,"n H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3989","O=C(O)COc1ccccc1","InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",3.182,25,"C=0.01","E3bg","Approximate","P12",,"n H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3989","O=C(O)COc1ccccc1","InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",2.93,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","S133",,"n H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3989","O=C(O)COc1ccccc1","InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",2.96,31,"I=0.1(NaClO4), mixed constant","E3bg","Approximate","R11","Values in mixed solvents are also given","n H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3990","CC(=O)c1cccc(O)c1O","InChI=1S/C8H8O3/c1-5(9)6-3-2-4-7(10)8(6)11/h2-4,10-11H,1H3","pKa1",9,25,"By extrapolation from values in ethanol/water mixtures for I=0.002-0.20","E3bg","Uncertain","A77",,,"acetophenone, 2,3-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3990","CC(=O)c1cccc(O)c1O","InChI=1S/C8H8O3/c1-5(9)6-3-2-4-7(10)8(6)11/h2-4,10-11H,1H3","pKa2",13.4,25,"By extrapolation from values in ethanol/water mixtures for I=0.002-0.20","E3bg","Very uncertain","A77",,,"acetophenone, 2,3-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A","25 (assumed)", +"serjeant3990","CC(=O)c1cccc(O)c1O","InChI=1S/C8H8O3/c1-5(9)6-3-2-4-7(10)8(6)11/h2-4,10-11H,1H3","pKa1",8.96,25,"Activity corrections based on potentiometric studies in ethanol/water","O5","Uncertain","A77",,,"acetophenone, 2,3-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",," ethanol/water" +"serjeant3990","CC(=O)c1cccc(O)c1O","InChI=1S/C8H8O3/c1-5(9)6-3-2-4-7(10)8(6)11/h2-4,10-11H,1H3","pKa2",13.4,25,"Activity corrections based on potentiometric studies in ethanol/water","O7","Very uncertain","A77",,,"acetophenone, 2,3-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A","25 (assumed)"," ethanol/water" +"serjeant3990","CC(=O)c1cccc(O)c1O","InChI=1S/C8H8O3/c1-5(9)6-3-2-4-7(10)8(6)11/h2-4,10-11H,1H3","pKaH1(CO)",-6.96,25,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","A77",,,"acetophenone, 2,3-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"AH",,"H2SO4" +"serjeant3991","CC(=O)c1ccc(O)cc1O","InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3","pKa1",7.42,25,"By extrapolation from values in ethanol/water for I=0.002-0.20","E3bg","Uncertain","A77",,,"acetophenone, 2,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3991","CC(=O)c1ccc(O)cc1O","InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3","pKa2",12,25,"By extrapolation from values in ethanol/water for I=0.002-0.20","E3bg","Very uncertain","A77",,,"acetophenone, 2,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A","25 (assumed)", +"serjeant3991","CC(=O)c1ccc(O)cc1O","InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3","pKa1",7.43,25,"Activity corrections based on potentiometric studies in ethanol/water","O5","Very uncertain","A77",,,"acetophenone, 2,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",," ethanol/water" +"serjeant3991","CC(=O)c1ccc(O)cc1O","InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3","pKa2",12.4,25,"Activity corrections based on potentiometric studies in ethanol/water","O7","Very uncertain","A77",,,"acetophenone, 2,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A","25 (assumed)"," ethanol/water" +"serjeant3991","CC(=O)c1ccc(O)cc1O","InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3","pKaH1",-5.11,25,"In aq. H2SO4 solutions, Ho scale","O6","Very uncertain","A77",,,"acetophenone, 2,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"AH",,"H2SO4" +"serjeant3991","CC(=O)c1ccc(O)cc1O","InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3","pKa1",7.1,20,"1-4% ethanol, mixed constant","O5","Uncertain","W24",,,"acetophenone, 2,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",,"1-4% ethanol" +"serjeant3993","CC(=O)c1c(O)cccc1O","InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3","pKa1",7.94,25,"By extrapolation from values in ethanol/water mixtures for I=0.002-0.20","E3bg","Uncertain","A77",,,"acetophenone, 2,6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant3993","CC(=O)c1c(O)cccc1O","InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3","pKa2",12.35,25,"By extrapolation from values in ethanol/water mixtures for I=0.002-0.20","E3bg","Very uncertain","A77",,,"acetophenone, 2,6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A","25 (assumed)", +"serjeant3993","CC(=O)c1c(O)cccc1O","InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3","pKa1",8,25,"Activity corrections based on potentiometric studies in ethanol/water","O5","Uncertain","A77",,,"acetophenone, 2,6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",," ethanol/water" +"serjeant3993","CC(=O)c1c(O)cccc1O","InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3","pKa2",12.7,25,"Activity corrections based on potentiometric studies in ethanol/water","O7","Very uncertain","A77",,,"acetophenone, 2,6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A","25 (assumed)"," ethanol/water" +"serjeant3993","CC(=O)c1c(O)cccc1O","InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3","pKaH1",-5.35,25,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","A77",,,"acetophenone, 2,6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"AH",,"H2SO4" +"serjeant3993","CC(=O)c1c(O)cccc1O","InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3","pKa1",8,20,"1-4% ethanol, mixed constant","O5","Uncertain","W24",,,"acetophenone, 2,6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",,"1-4% ethanol" +"serjeant3994","COc1cc(C=O)ccc1O","InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3","pKa1",7.54,10,,"O5, R4","Approximate","K17","Thermodynamic quantities are derived from the results",,"benzaldehyde, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Vanillin","serjeant",,"A",, +"serjeant3994","COc1cc(C=O)ccc1O","InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3","pKa1",7.4,25,,"O5, R4","Approximate","K17","Thermodynamic quantities are derived from the results",,"benzaldehyde, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Vanillin","serjeant",,"A",, +"serjeant3994","COc1cc(C=O)ccc1O","InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3","pKa1",7.27,40,,"O5, R4","Approximate","K17","Thermodynamic quantities are derived from the results",,"benzaldehyde, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Vanillin","serjeant",,"A",, +"serjeant3994","COc1cc(C=O)ccc1O","InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3","pKa1",7.18,55,,"O5, R4","Approximate","K17","Thermodynamic quantities are derived from the results",,"benzaldehyde, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Vanillin","serjeant",,"A",, +"serjeant3995","Cc1cccc(C(=O)O)c1O","InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa1",2.95,25,"C=0.001","O5","Approximate","E25",," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3995","Cc1cccc(C(=O)O)c1O","InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa2",14.6,25,"C=0.001","O5","Uncertain","E25",," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3995","Cc1cccc(C(=O)O)c1O","InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa1",3.1,25,"I=0.1(KCl), concentration constants","E3bg","Uncertain","A1",," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3995","Cc1cccc(C(=O)O)c1O","InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa2",13.85,25,"I=0.1(KCl), concentration constants","O5","Uncertain","A1",," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3995","Cc1cccc(C(=O)O)c1O","InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa1",3.014,25,"I=0.1(KCl), concentration constants","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results"," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3995","Cc1cccc(C(=O)O)c1O","InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa1",2.82,25,"I=0.1(NaClO4), mixed constant","E3bg","Approximate","P7",," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3995","Cc1cccc(C(=O)O)c1O","InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa1",3.026,20,"I=0.1(KCl), concentration constants","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results"," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3995","Cc1cccc(C(=O)O)c1O","InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa1",3.005,30,"I=0.1(KCl), concentration constants","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results"," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3995","Cc1cccc(C(=O)O)c1O","InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa1",2.998,35,"I=0.1(KCl), concentration constants","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results"," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3995","Cc1cccc(C(=O)O)c1O","InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa1",2.994,40,"I=0.1(KCl), concentration constants","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results"," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3995","Cc1cccc(C(=O)O)c1O","InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa1",2.993,50,"I=0.1(KCl), concentration constants","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results"," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3996","Cc1ccc(C(=O)O)c(O)c1","InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)","pKa1",3.4,25,"I=0.1(KCl), concentration constants","E3bg","Uncertain","A1",,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3996","Cc1ccc(C(=O)O)c(O)c1","InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)","pKa2",13.45,25,"I=0.1(KCl), concentration constants","O5","Uncertain","A1",,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3996","Cc1ccc(C(=O)O)c(O)c1","InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)","pKa1",3.172,25,"I=0.1(KCl), concentration constants","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3996","Cc1ccc(C(=O)O)c(O)c1","InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)","pKa1",3.29,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P25",,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant3996","Cc1ccc(C(=O)O)c(O)c1","InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)","pKa1",3.11,25,"C=0.00018, I=0.01","O5","Approximate","D56",,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3996","Cc1ccc(C(=O)O)c(O)c1","InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)","pKa1",2.97,25,"I=0.1(NaClO4), mixed constant","E3bg","Approximate","P7",,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3996","Cc1ccc(C(=O)O)c(O)c1","InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)","pKa1",3.161,30,"I=0.1(KCl), concentration constants","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3996","Cc1ccc(C(=O)O)c(O)c1","InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)","pKa1",3.153,35,"I=0.1(KCl), concentration constants","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3996","Cc1ccc(C(=O)O)c(O)c1","InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)","pKa1",3.147,40,"I=0.1(KCl), concentration constants","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3996","Cc1ccc(C(=O)O)c(O)c1","InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)","pKa1",3.144,45,"I=0.1(KCl), concentration constants","O5, R4","Approximate","G11","Thermodynamic quantities are derived from the results",,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3997","Cc1ccc(O)c(C(=O)O)c1","InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa1",3.15,25,"I=0.1 (KCl), concentration constants","E3bg","Uncertain","A1",,,"benzoic acid, 2-hydroxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3997","Cc1ccc(O)c(C(=O)O)c1","InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa2",13.35,25,"I=0.1 (KCl), concentration constants","O5","Uncertain","A1",,,"benzoic acid, 2-hydroxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant3997","Cc1ccc(O)c(C(=O)O)c1","InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa1",3.03,25,"C=0.00025, I=0.01","O5","Approximate","D56",,,"benzoic acid, 2-hydroxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3997","Cc1ccc(O)c(C(=O)O)c1","InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa1",2.9,25,"I=0.1(NaClO4), mixed constant","E3bg","Approximate","P7",,,"benzoic acid, 2-hydroxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3997","Cc1ccc(O)c(C(=O)O)c1","InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa1",3.14,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P27",,,"benzoic acid, 2-hydroxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant3998","Cc1cccc(O)c1C(=O)O","InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa1",3.32,25,"C=0.0001-0.001","C1","Approximate","B123",,,"benzoic acid, 2-hydroxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3998","Cc1cccc(O)c1C(=O)O","InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa1",3.53,20,"C=0.001, 1% ethanol","E3bg","Approximate","P23",,,"benzoic acid, 2-hydroxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant3998","Cc1cccc(O)c1C(=O)O","InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa1",3.16,25,"I=0.1(NaClO4), mixed constant","E3bg","Approximate","P7",,,"benzoic acid, 2-hydroxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant3999","Cc1c(O)cccc1C(=O)O","InChI=1S/C8H8O3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3,(H,10,11)","pKa1",3.83,20,"C=0.001, 1% ethanol","E3bg","Approximate","P22",,,"benzoic acid, 3-hydroxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4000","Cc1ccc(C(=O)O)cc1O","InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3,(H,10,11)","pKa1",4.32,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24",,,"benzoic acid, 3-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4001","Cc1ccc(O)cc1C(=O)O","InChI=1S/C8H8O3/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa1",3.92,20,"C=0.001, 1% ethanol","E3bg","Approximate","P22",,,"benzoic acid, 5-hydroxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4002","Cc1cc(O)ccc1C(=O)O","InChI=1S/C8H8O3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa1",4.71,20,"C=0.001, 1% ethanol","E3bg","Approximate","P23",,,"benzoic acid, 4-hydroxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4003","Cc1cc(C(=O)O)ccc1O","InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)","pKa1",4.68,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P26",,,"benzoic acid, 4-hydroxy-3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4004","COc1ccccc1C(=O)O","InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",3.9,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","Y12",,,"benzoic acid, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4004","COc1ccccc1C(=O)O","InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.13,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P25",,,"benzoic acid, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4005","COc1cccc(C(=O)O)c1","InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.095,25,"Value calculated from thermodynamic data given in the reference","O5a","Reliable","B91",,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4005","COc1cccc(C(=O)O)c1","InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.086,25,"Value calculated from thermodynamic data given in the reference","C2, R1a/b","Approximate","F18",,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4005","COc1cccc(C(=O)O)c1","InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",3.995,25,"Value calculated from thermodynamic data given in the reference +P=500 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","500 (bar)","A",, +"serjeant4005","COc1cccc(C(=O)O)c1","InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",3.911,25,"Value calculated from thermodynamic data given in the reference +P=1000 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","1000 (bar)","A",, +"serjeant4005","COc1cccc(C(=O)O)c1","InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",3.834,25,"Value calculated from thermodynamic data given in the reference +P=1500 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","1500 (bar)","A",, +"serjeant4005","COc1cccc(C(=O)O)c1","InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",3.759,25,"Value calculated from thermodynamic data given in the reference +P=2000 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2000 (bar)","A",, +"serjeant4005","COc1cccc(C(=O)O)c1","InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",3.691,25,"Value calculated from thermodynamic data given in the reference +P=2500 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2500 (bar)","A",, +"serjeant4005","COc1cccc(C(=O)O)c1","InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",3.625,25,"Value calculated from thermodynamic data given in the reference +P=3000 (bar)","C2, R1a/b","Approximate","F18",,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","3000 (bar)","A",, +"serjeant4006","COc1ccc(C(=O)O)cc1","InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.496,25,"Value calculated from thermodynamic data given in the reference","O5a","Reliable","B91",,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4006","COc1ccc(C(=O)O)cc1","InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.511,25,"Value calculated from thermodynamic data given in the reference","C2, R1a/b",,"F18",,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4006","COc1ccc(C(=O)O)cc1","InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.411,25,"Value calculated from thermodynamic data given in the reference +P=500 (bar)","C2, R1a/b",,"F18",,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","500 (bar)","A",, +"serjeant4006","COc1ccc(C(=O)O)cc1","InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.32,25,"Value calculated from thermodynamic data given in the reference +P=1000 (bar)","C2, R1a/b",,"F18",,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","1000 (bar)","A",, +"serjeant4006","COc1ccc(C(=O)O)cc1","InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.237,25,"Value calculated from thermodynamic data given in the reference +P=1500 (bar)","C2, R1a/b",,"F18",,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","1500 (bar)","A",, +"serjeant4006","COc1ccc(C(=O)O)cc1","InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.156,25,"Value calculated from thermodynamic data given in the reference +P=2000 (bar)","C2, R1a/b",,"F18",,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2000 (bar)","A",, +"serjeant4006","COc1ccc(C(=O)O)cc1","InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.083,25,"Value calculated from thermodynamic data given in the reference +P=2500 (bar)","C2, R1a/b",,"F18",,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","2500 (bar)","A",, +"serjeant4006","COc1ccc(C(=O)O)cc1","InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)","pKa1",4.013,25,"Value calculated from thermodynamic data given in the reference +P=3000 (bar)","C2, R1a/b",,"F18",,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant","3000 (bar)","A",, +"serjeant4007","COc1ccccc(=O)c1O","InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(9)8(7)10/h2-5H,1H3,(H,9,10)","pKa1",8,25,,"E3bg","Uncertain","Y16",,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-methoxy-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4008","COc1cccc(=O)c(O)c1","InChI=1S/C8H8O3/c1-11-6-3-2-4-7(9)8(10)5-6/h2-5H,1H3,(H,9,10)","pKa1",7.24,25,,"E3bg","Uncertain","Y16",,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4009","COc1ccc(O)c(=O)cc1","InChI=1S/C8H8O3/c1-11-6-2-4-7(9)8(10)5-3-6/h2-5H,1H3,(H,9,10)","pKa1",7.75,25,,"E3bg","Uncertain","Y16",,,"2-hydroxy-5-methoxy-2,4,6-Cycloheptatrien-1-one","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4010","COC(=O)c1ccccc1O","InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3","pKa1",9.87,20,"I=0.1-0.15(NaClO4), mixed constant","O5","Approximate","P30",,,"Methyl 2-hydroxybenzoate","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Methyl salicylate","serjeant",,"A",, +"serjeant4010","COC(=O)c1ccccc1O","InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3","pKa1",10.19,25,"I=1.0(NaClO4), mixed constant","O5","Uncertain","A11",,,"Methyl 2-hydroxybenzoate","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Methyl salicylate","serjeant",,"A",, +"serjeant4011","O=C(O)Cc1ccc(O)c(O)c1","InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)","pKa1",4.25,30,"C=0.004, I=0.1(NaClO4), mixed constants","E3bg","Approximate","A80",,,"acetic acid, 2-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4011","O=C(O)Cc1ccc(O)c(O)c1","InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)","pKa2",9.44,30,"C=0.004, I=0.1(NaClO4), mixed constants","E3bg","Approximate","A80",,,"acetic acid, 2-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4011","O=C(O)Cc1ccc(O)c(O)c1","InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)","pKa3",12,30,"C=0.004, I=0.1(NaClO4), mixed constants","E3bg","Uncertain","A80",,,"acetic acid, 2-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","30 (assumed)", +"serjeant4012","O=C(O)COc1ccccc1O","InChI=1S/C8H8O4/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)","pKa1",3.02,25,"C=0.01","E3bg","Approximate","B114",,,"acetic acid, 2-(2-hydroxyphenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4013","COc1ccc(C(=O)O)c(O)c1","InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)","pKa1",3.31,25,"C=0.00014, I=0.01","O5","Approximate","D56",,,"benzoic acid, 2-hydroxy-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4014","COc1ccc(O)c(C(=O)O)c1","InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)","pKa1",2.94,25,"C=0.0002, I=0.01","O5","Approximate","D56",,,"benzoic acid, 2-hydroxy-5-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4015","COc1ccc(C(=O)O)cc1O","InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)","pKa1",4.47,25,,"O5","Approximate","N35",,,"benzoic acid, 3-hydroxy-4-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Isovanillic acid","serjeant",,"A",, +"serjeant4015","COc1ccc(C(=O)O)cc1O","InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)","pKa2",10.1,25,,"O5","Approximate","N35",,,"benzoic acid, 3-hydroxy-4-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Isovanillic acid","serjeant",,"A",, +"serjeant4016","COc1cc(C(=O)O)ccc1O","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","pKa1",4.51,25,,"O5","Approximate","N35",,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Vanillic acid","serjeant",,"A",, +"serjeant4016","COc1cc(C(=O)O)ccc1O","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","pKa2",9.39,25,,"O5","Approximate","N35",,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Vanillic acid","serjeant",,"A",, +"serjeant4016","COc1cc(C(=O)O)ccc1O","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","pKa1",4.47,25,,"E3bg","Approximate","C35","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Vanillic acid","serjeant",,"A",, +"serjeant4016","COc1cc(C(=O)O)ccc1O","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","pKa1",4.43,30,,"E3bg","Approximate","C35","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Vanillic acid","serjeant",,"A",, +"serjeant4016","COc1cc(C(=O)O)ccc1O","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","pKa1",4.39,40,,"E3bg","Approximate","C35","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Vanillic acid","serjeant",,"A",, +"serjeant4016","COc1cc(C(=O)O)ccc1O","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","pKa1",4.44,50,,"E3bg","Approximate","C35","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Vanillic acid","serjeant",,"A",, +"serjeant4016","COc1cc(C(=O)O)ccc1O","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","pKa1",4.48,60,,"E3bg","Approximate","C35","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Vanillic acid","serjeant",,"A",, +"serjeant4017","O=C(O)C1=C(C(=O)O)CC=CC1","InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2H,3-4H2,(H,9,10)(H,11,12)","pKa1",3.64,20,"C=0.001, mixed constants","E3bg","Uncertain","M22",,,"1,4-Cyclohexadiene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4017","O=C(O)C1=C(C(=O)O)CC=CC1","InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2H,3-4H2,(H,9,10)(H,11,12)","pKa2",4.9,20,"C=0.001, mixed constants","E3bg","Uncertain","M22",,,"1,4-Cyclohexadiene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4018","O=C(O)C1=CC=CCC1C(=O)O","InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-3,6H,4H2,(H,9,10)(H,11,12)","pKa1",4.08,20,"C=0.001, mixed constants","E3bg","Uncertain","M22",,,"2,4-Cyclohexadiene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4018","O=C(O)C1=CC=CCC1C(=O)O","InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-3,6H,4H2,(H,9,10)(H,11,12)","pKa2",5.02,20,"C=0.001, mixed constants","E3bg","Uncertain","M22",,,"2,4-Cyclohexadiene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4019","O=C(O)C1=CCC=CC1C(=O)O","InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1,3-5H,2H2,(H,9,10)(H,11,12)","pKa1",4.06,20,"C=0.001, mixed constants","E3bg","Uncertain","M22",,,"1,5-Cyclohexadiene-1, 2-dicarboxylic acid-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4019","O=C(O)C1=CCC=CC1C(=O)O","InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1,3-5H,2H2,(H,9,10)(H,11,12)","pKa2",5.03,20,"C=0.001, mixed constants","E3bg","Uncertain","M22",,,"1,5-Cyclohexadiene-1, 2-dicarboxylic acid-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4020","COC(=O)c1cccc(O)c1O","InChI=1S/C8H8O4/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4,9-10H,1H3","pKa1",9.1,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"Methyl 2,3-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4020","COC(=O)c1cccc(O)c1O","InChI=1S/C8H8O4/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4,9-10H,1H3","pKa2",12.94,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"Methyl 2,3-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4021","COC(=O)c1ccc(O)cc1O","InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3","pKa1",8.02,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"Methyl 2,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4021","COC(=O)c1ccc(O)cc1O","InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3","pKa2",11.73,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"Methyl 2,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4021","COC(=O)c1ccc(O)cc1O","InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3","pKa1",7.9,20,"1-4% ethanol, mixed constant","O5","Uncertain","W24",,,"Methyl 2,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1-4% ethanol" +"serjeant4022","COC(=O)c1cc(O)ccc1O","InChI=1S/C8H8O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3","pKa1",9.63,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"Methyl 2,5-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4022","COC(=O)c1cc(O)ccc1O","InChI=1S/C8H8O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3","pKa2",12.02,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"Methyl 2,5-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4023","COC(=O)c1c(O)cccc1O","InChI=1S/C8H8O4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-10H,1H3","pKa1",8.96,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"Methyl 2,6-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4023","COC(=O)c1c(O)cccc1O","InChI=1S/C8H8O4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-10H,1H3","pKa2",11.56,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"Methyl 2,6-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4023","COC(=O)c1c(O)cccc1O","InChI=1S/C8H8O4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-10H,1H3","pKa1",8.7,20,"1-4% ethanol, mixed constant","O5","Uncertain","W24",,,"Methyl 2,6-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1-4% ethanol" +"serjeant4024","COC(=O)c1ccc(O)c(O)c1","InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3","pKa1",8.18,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"Methyl 3,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4024","COC(=O)c1ccc(O)c(O)c1","InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3","pKa2",13.04,20,"I=0.1, mixed constants(?)","E3bg","Uncertain","S128",,,"Methyl 3,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4025","COC(=O)c1cc(O)cc(O)c1","InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3","pKa1",8.71,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"Methyl 3,5-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4025","COC(=O)c1cc(O)cc(O)c1","InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3","pKa2",10.66,20,"I=0.1, mixed constants (?)","E3bg","Uncertain","S128",,,"Methyl 3,5-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4026","Cc1cc(=O)c(C(=O)O)c(C)o1","InChI=1S/C8H8O4/c1-4-3-6(9)7(8(10)11)5(2)12-4/h3H,1-2H3,(H,10,11)","pKa1",3.36,25,,"C1","Approximate","S10",,,"4H-Pyran-3-carboxylic acid, 2,6-dimethyl-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4027","CC(=O)c1c(O)cc(C)oc1=O","InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,10H,1-2H3","pKa1",5.53,20,"C=0.001-0.0025","E3bg","Approximate","A37",,,"2H-Pyran-2-one, 3-acetyl-4-hydroxy-6-methyl-","['manual_inconsistent']",1,"Dehydroacetic acid","serjeant",,"A",, +"serjeant4027","CC(=O)c1c(O)cc(C)oc1=O","InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,10H,1-2H3","pKa1",5.12,25,"I=0.15, mixed constant",,,"A1a",,,"2H-Pyran-2-one, 3-acetyl-4-hydroxy-6-methyl-","['manual_inconsistent']",1,"Dehydroacetic acid","serjeant",,"A",, +"serjeant4028","CCOC(=O)c1cc(=O)c(O)co1","InChI=1S/C8H8O5/c1-2-12-8(11)7-3-5(9)6(10)4-13-7/h3-4,10H,2H2,1H3","pKa1",6.8,25,"Mixed constant","E3bg","Uncertain","E9",,,"Ethyl 5-hydroxy-4-oxo-4H-pyran-2-carboxylate","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,"4H-Pyran-2-carboxylic acid ethyl ester 5-hydroxy-4-oxo","serjeant",,"A","room temp", +"serjeant4029","COC(=O)c1cc(O)c(O)c(O)c1","InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3","pKa1",7.88,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"Methyl 3,4,5-trihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4030","Cc1nc2ccccc2[nH]1","InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)","pKa1",13.18,25,"In aq. KOH, H_ scale","O7","Uncertain","Y2",,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"KOH" +"serjeant4030","Cc1nc2ccccc2[nH]1","InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)","pKa1",13.18,25,"C=0.001","O7","Uncertain","T21",,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4031","CCc1ccccc1O","InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3","pKa1",10.2,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 2-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4031","CCc1ccccc1O","InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3","pKa1",10.47,20,"2% ethanol","O5","Approximate","D29",,,"phenol, 2-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"2% ethanol" +"serjeant4031","CCc1ccccc1O","InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3","pKa1",10.27,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","H51",,,"phenol, 2-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4031","CCc1ccccc1O","InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3","pK(excited)",4.5,,"pK of electronically, excited singlet state calculated, assuming pK=9.9 in ground state","FLU/05","Very uncertain","B25",,,"phenol, 2-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant4032","CCc1cccc(O)c1","InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3","pKa1",10.069,25,"m=0.00018","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4032","CCc1cccc(O)c1","InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3","pKa1",10.17,20,"2% ethanol","O5","Approximate","D29",,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"2% ethanol" +"serjeant4032","CCc1cccc(O)c1","InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3","pKa1",10.07,25,"2% ethanol","O5","Approximate","W11",,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"2% ethanol" +"serjeant4032","CCc1cccc(O)c1","InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3","pK(excited)",4.5,,"pK of electronically, excited singlet state calculated, assuming pK=9.9 in ground state","FLU/05","Very uncertain","B25",,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant4032","CCc1cccc(O)c1","InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3","pKa1",10.374,5,"m=0.00018","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4032","CCc1cccc(O)c1","InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3","pKa1",10.289,10,"m=0.00018","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4032","CCc1cccc(O)c1","InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3","pKa1",10.21,15,"m=0.00018","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4032","CCc1cccc(O)c1","InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3","pKa1",10.137,20,"m=0.00018","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4032","CCc1cccc(O)c1","InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3","pKa1",10.006,30,"m=0.00018","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4032","CCc1cccc(O)c1","InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3","pKa1",9.949,35,"m=0.00018","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4032","CCc1cccc(O)c1","InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3","pKa1",9.895,40,"m=0.00018","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4032","CCc1cccc(O)c1","InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3","pKa1",9.846,45,"m=0.00018","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4032","CCc1cccc(O)c1","InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3","pKa1",9.802,50,"m=0.00018","O5a","Reliable","B97","Thermodynamic quantities are derived from the results",,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4033","CCc1ccc(O)cc1","InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3","pKa1",10.21,25,"pK of electronically, excited singlet state calculated, assuming pK=10.0 in ground state","O5","Approximate","W11",,,"phenol, 4-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4033","CCc1ccc(O)cc1","InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3","pKa1",10.38,20,"2% ethanol","O5","Approximate","D29",,,"phenol, 4-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"2% ethanol" +"serjeant4033","CCc1ccc(O)cc1","InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3","pKa1",10.18,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","H51",,,"phenol, 4-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4033","CCc1ccc(O)cc1","InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3","pK(excited)",4.3,,"pK of electronically, excited singlet state calculated, assuming pK=10.0 in ground state","FLU/05","Uncertain","B25",,,"phenol, 4-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant4034","Cc1cccc(O)c1C","InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3","pKa1",10.544,25,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4034","Cc1cccc(O)c1C","InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3","pKa1",10.54,25,"C=0.00017","O5","Approximate","H32",,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4034","Cc1cccc(O)c1C","InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3","pKa1",10.57,20,"C=0.00017","O5",,"R22",,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4034","Cc1cccc(O)c1C","InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3","pKa1",10.863,5,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4034","Cc1cccc(O)c1C","InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3","pKa1",10.772,10,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4034","Cc1cccc(O)c1C","InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3","pKa1",10.693,15,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4034","Cc1cccc(O)c1C","InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3","pKa1",10.613,20,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4034","Cc1cccc(O)c1C","InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3","pKa1",10.477,30,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4034","Cc1cccc(O)c1C","InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3","pKa1",10.376,38,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4035","Cc1ccc(O)c(C)c1","InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3","pKa1",10.595,25,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4035","Cc1ccc(O)c(C)c1","InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3","pKa1",10.6,25,"C=0.00018","O5","Approximate","H32",,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4035","Cc1ccc(O)c(C)c1","InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3","pKa1",10.63,20,"C=0.00018","O5",,"R22",,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4035","Cc1ccc(O)c(C)c1","InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3","pKa1",10.916,5,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4035","Cc1ccc(O)c(C)c1","InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3","pKa1",10.824,10,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4035","Cc1ccc(O)c(C)c1","InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3","pKa1",10.748,15,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4035","Cc1ccc(O)c(C)c1","InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3","pKa1",10.668,20,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4035","Cc1ccc(O)c(C)c1","InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3","pKa1",10.529,30,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4035","Cc1ccc(O)c(C)c1","InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3","pKa1",10.424,38,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4036","Cc1ccc(C)c(O)c1","InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3","pKa1",10.41,25,"C=0.00016","O5","Approximate","H32",,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4036","Cc1ccc(C)c(O)c1","InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3","pKa1",10.404,25,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4036","Cc1ccc(C)c(O)c1","InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3","pKa1",10.46,20,"C=0.00004","O5",,"R22",,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4036","Cc1ccc(C)c(O)c1","InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3","pKa1",10.712,5,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4036","Cc1ccc(C)c(O)c1","InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3","pKa1",10.623,10,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4036","Cc1ccc(C)c(O)c1","InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3","pKa1",10.549,15,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4036","Cc1ccc(C)c(O)c1","InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3","pKa1",10.472,20,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4036","Cc1ccc(C)c(O)c1","InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3","pKa1",10.335,30,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4036","Cc1ccc(C)c(O)c1","InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3","pKa1",10.235,38,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4037","Cc1cccc(C)c1O","InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3","pKa1",10.65,20,"C=0.005-0.01","E3bg","Approximate","D31",,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4037","Cc1cccc(C)c1O","InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3","pKa1",10.615,25,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4037","Cc1cccc(C)c1O","InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3","pKa1",10.63,25,"C=0.00016","O5","Approximate","H32",,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4037","Cc1cccc(C)c1O","InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3","pKa1",10.59,25,"C=0.0064","E3bg","Approximate","F16",,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4037","Cc1cccc(C)c1O","InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3","pKa1",10.66,20,"C=0.0064","O5",,"R22",,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4037","Cc1cccc(C)c1O","InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3","pKa1",10.92,5,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4037","Cc1cccc(C)c1O","InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3","pKa1",10.835,10,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4037","Cc1cccc(C)c1O","InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3","pKa1",10.757,15,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4037","Cc1cccc(C)c1O","InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3","pKa1",10.684,20,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4037","Cc1cccc(C)c1O","InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3","pKa1",10.549,30,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4037","Cc1cccc(C)c1O","InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3","pKa1",10.456,38,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4038","Cc1ccc(O)cc1C","InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3","pKa1",10.36,25,"C=0.00015","O5","Approximate","H32",,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4038","Cc1ccc(O)cc1C","InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3","pKa1",10.356,25,"C=4E-05","O1","Approximate","C40",,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4038","Cc1ccc(O)cc1C","InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3","pKa1",10.43,20,"C=4E-05","O5",,"R22",,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4038","Cc1ccc(O)cc1C","InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3","pKa1",10.656,5,"C=4E-05","O1","Approximate","C40",,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4038","Cc1ccc(O)cc1C","InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3","pKa1",10.569,10,"C=4E-05","O1","Approximate","C40",,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4038","Cc1ccc(O)cc1C","InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3","pKa1",10.498,15,"C=4E-05","O1","Approximate","C40",,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4038","Cc1ccc(O)cc1C","InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3","pKa1",10.422,20,"C=4E-05","O1","Approximate","C40",,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4038","Cc1ccc(O)cc1C","InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3","pKa1",10.291,30,"C=4E-05","O1","Approximate","C40",,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4038","Cc1ccc(O)cc1C","InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3","pKa1",10.197,38,"C=4E-05","O1","Approximate","C40",,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4039","Cc1cc(C)cc(O)c1","InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3","pKa1",10.19,25,"C=0.00017","O5","Approximate","H32",,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4039","Cc1cc(C)cc(O)c1","InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3","pKa1",10.203,25,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4039","Cc1cc(C)cc(O)c1","InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3","pKa1",10.23,20,"C=0.00004","O5",,"R22",,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4039","Cc1cc(C)cc(O)c1","InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3","pKa1",10.5,5,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4039","Cc1cc(C)cc(O)c1","InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3","pKa1",10.416,10,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4039","Cc1cc(C)cc(O)c1","InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3","pKa1",10.343,15,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4039","Cc1cc(C)cc(O)c1","InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3","pKa1",10.27,20,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4039","Cc1cc(C)cc(O)c1","InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3","pKa1",10.14,30,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4039","Cc1cc(C)cc(O)c1","InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3","pKa1",10.044,38,"C=0.00004","O1","Approximate","C40","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4040","OCCOc1ccccc1","InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2","pKa1",15.1,25,,"KIN","Uncertain","M126",,,"ethanol, 2-phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4041","CCOc1ccccc1O","InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3","pKa1",10.109,25,"m=0.00017","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4041","CCOc1ccccc1O","InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3","pKa1",10.447,5,"m=0.00017","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4041","CCOc1ccccc1O","InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3","pKa1",10.355,10,"m=0.00017","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4041","CCOc1ccccc1O","InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3","pKa1",10.269,15,"m=0.00017","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4041","CCOc1ccccc1O","InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3","pKa1",10.186,20,"m=0.00017","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4041","CCOc1ccccc1O","InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3","pKa1",10.034,30,"m=0.00017","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4041","CCOc1ccccc1O","InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3","pKa1",9.964,35,"m=0.00017","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4041","CCOc1ccccc1O","InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3","pKa1",9.898,40,"m=0.00017","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4041","CCOc1ccccc1O","InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3","pKa1",9.834,45,"m=0.00017","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4041","CCOc1ccccc1O","InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3","pKa1",9.775,50,"m=0.00017","O5a","Reliable","B94","Thermodynamic quantities are derived from the results",,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4042","CCOc1cccc(O)c1","InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3","pKa1",9.655,25,"m=0.00025","O5a","Reliable","B92",,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4042","CCOc1cccc(O)c1","InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3","pKa1",9.54,25,"m=0.00025","O5","Approximate","W11",,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4042","CCOc1cccc(O)c1","InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3","pKa1",9.953,5,"m=0.00025","O5a","Reliable","B92",,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4042","CCOc1cccc(O)c1","InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3","pKa1",9.868,10,"m=0.00025","O5a","Reliable","B92",,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4042","CCOc1cccc(O)c1","InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3","pKa1",9.791,15,"m=0.00025","O5a","Reliable","B92",,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4042","CCOc1cccc(O)c1","InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3","pKa1",9.72,20,"m=0.00025","O5a","Reliable","B92",,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4042","CCOc1cccc(O)c1","InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3","pKa1",9.595,30,"m=0.00025","O5a","Reliable","B92",,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4042","CCOc1cccc(O)c1","InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3","pKa1",9.54,35,"m=0.00025","O5a","Reliable","B92",,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4042","CCOc1cccc(O)c1","InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3","pKa1",9.491,40,"m=0.00025","O5a","Reliable","B92",,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4042","CCOc1cccc(O)c1","InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3","pKa1",9.446,45,"m=0.00025","O5a","Reliable","B92",,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4042","CCOc1cccc(O)c1","InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3","pKa1",9.406,50,"m=0.00025","O5a","Reliable","B92",,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4042","CCOc1cccc(O)c1","InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3","pKa1",9.369,55,"m=0.00025","O5a","Reliable","B92",,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4042","CCOc1cccc(O)c1","InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3","pKa1",9.337,60,"m=0.00025","O5a","Reliable","B92",,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4043","CCOc1ccc(O)cc1","InChI=1S/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3","pKa1",10.13,25,,"O5","Approximate","W11",,,"phenol, 4-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4044","COc1c(C)cccc1O","InChI=1S/C8H10O2/c1-6-4-3-5-7(9)8(6)10-2/h3-5,9H,1-2H3","pKa1",9.74,20,"I=0.1, mixed constant (?)","E3bg","Uncertain","S128",,,"phenol, 2-methoxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4045","COc1cc(C)ccc1O","InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3","pKa1",10.28,25,"I=0.1, mixed constant(?)","O5a, R4","Approximate","L49",,,"phenol, 2-methoxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4045","COc1cc(C)ccc1O","InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3","pKa1",10.21,20,"I=0.1, mixed constant(?)","E3bg","Uncertain","S128",,,"phenol, 2-methoxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4046","COc1ccc(C)cc1O","InChI=1S/C8H10O2/c1-6-3-4-8(10-2)7(9)5-6/h3-5,9H,1-2H3","pKa1",9.93,20,"I=0.1, mixed constant(?)","E3bg","Uncertain","S128",,,"phenol, 2-methoxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4047","COc1cccc(C)c1O","InChI=1S/C8H10O2/c1-6-4-3-5-7(10-2)8(6)9/h3-5,9H,1-2H3","pKa1",10.36,25,"I=0.015","E3bg","Approximate","L48",,,"phenol, 2-methoxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4047","COc1cccc(C)c1O","InChI=1S/C8H10O2/c1-6-4-3-5-7(10-2)8(6)9/h3-5,9H,1-2H3","pKa1",10.21,20,"I=0.1, mixed constant","E3bg","Uncertain","S128",,,"phenol, 2-methoxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4048","COc1ccc(C)c(O)c1","InChI=1S/C8H10O2/c1-6-3-4-7(10-2)5-8(6)9/h3-5,9H,1-2H3","pKa1",9.38,20,"I=0.1, mixed constant (?)","E3bg","Uncertain","S128",,,"phenol, 5-methoxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4049","COc1ccc(O)c(C)c1","InChI=1S/C8H10O2/c1-6-5-7(10-2)3-4-8(6)9/h3-5,9H,1-2H3","pKa1",10.31,10,"I=0.1 (KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"phenol, 4-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4049","COc1ccc(O)c(C)c1","InChI=1S/C8H10O2/c1-6-5-7(10-2)3-4-8(6)9/h3-5,9H,1-2H3","pKa1",10.21,20,"I=0.1 (KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"phenol, 4-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4049","COc1ccc(O)c(C)c1","InChI=1S/C8H10O2/c1-6-5-7(10-2)3-4-8(6)9/h3-5,9H,1-2H3","pKa1",10.12,30,"I=0.1 (KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"phenol, 4-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4049","COc1ccc(O)c(C)c1","InChI=1S/C8H10O2/c1-6-5-7(10-2)3-4-8(6)9/h3-5,9H,1-2H3","pKa1",10.21,20,"I=0.1, mixed constant(?)","E3bg","Uncertain","S128",,,"phenol, 4-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4050","COc1ccc(O)cc1C","InChI=1S/C8H10O2/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3","pKa1",10.43,10,"I=0.1 (KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"phenol, 4-methoxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4050","COc1ccc(O)cc1C","InChI=1S/C8H10O2/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3","pKa1",10.31,20,"I=0.1 (KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"phenol, 4-methoxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4050","COc1ccc(O)cc1C","InChI=1S/C8H10O2/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3","pKa1",10.18,30,"I=0.1 (KCl)","O5","Approximate","S111","Thermodynamic quantities are derived from the results",,"phenol, 4-methoxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4050","COc1ccc(O)cc1C","InChI=1S/C8H10O2/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3","pKa1",10.31,20,"I=0.1, mixed constant(?)","E3bg","Uncertain","S128",,,"phenol, 4-methoxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4051","O=C(O)C12C3CCCC1C32","InChI=1S/C8H10O2/c9-7(10)8-4-2-1-3-5(8)6(4)8/h4-6H,1-3H2,(H,9,10)","pKa1",4.6,,"Conditions not stated","O5","Uncertain","C66",,,"Tricyclo[3.1.1.0(6,7)]heptane-6-carboxylic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4052","CC1(C)C(=O)CC(=O)CC1=O","InChI=1S/C8H10O3/c1-8(2)6(10)3-5(9)4-7(8)11/h3-4H2,1-2H3","pKa1",4.2,25,,"E3bh","Approximate","S47",,,"1,3,5-Cyclohexanetrione, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4052","CC1(C)C(=O)CC(=O)CC1=O","InChI=1S/C8H10O3/c1-8(2)6(10)3-5(9)4-7(8)11/h3-4H2,1-2H3","pKa2",9.73,25,,"E3bh","Approximate","S47",,,"1,3,5-Cyclohexanetrione, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4053","OCc1ccc(O)c(CO)c1","InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2","pKa1",9.69,25,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4053","OCc1ccc(O)c(CO)c1","InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2","pKa1",9.75,20,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4053","OCc1ccc(O)c(CO)c1","InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2","pKa1",9.63,30,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4053","OCc1ccc(O)c(CO)c1","InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2","pKa1",9.57,35,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4053","OCc1ccc(O)c(CO)c1","InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2","pKa1",9.52,40,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4053","OCc1ccc(O)c(CO)c1","InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2","pKa1",9.46,45,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4053","OCc1ccc(O)c(CO)c1","InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2","pKa1",9.41,50,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4053","OCc1ccc(O)c(CO)c1","InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2","pKa1",9.36,55,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4053","OCc1ccc(O)c(CO)c1","InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2","pKa1",9.31,60,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4054","COc1cc(O)cc(OC)c1","InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3","pKa1",9.345,25,"m=0.00032, I=0.02-0.06","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4054","COc1cc(O)cc(OC)c1","InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3","pKa1",9.517,10,"m=0.00032, I=0.02-0.06","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4054","COc1cc(O)cc(OC)c1","InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3","pKa1",9.458,15,"m=0.00032, I=0.02-0.06","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4054","COc1cc(O)cc(OC)c1","InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3","pKa1",9.402,20,"m=0.00032, I=0.02-0.06","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4054","COc1cc(O)cc(OC)c1","InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3","pKa1",9.292,30,"m=0.00032, I=0.02-0.06","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4054","COc1cc(O)cc(OC)c1","InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3","pKa1",9.237,35,"m=0.00032, I=0.02-0.06","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4054","COc1cc(O)cc(OC)c1","InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3","pKa1",9.185,40,"m=0.00032, I=0.02-0.06","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4054","COc1cc(O)cc(OC)c1","InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3","pKa1",9.136,45,"m=0.00032, I=0.02-0.06","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4054","COc1cc(O)cc(OC)c1","InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3","pKa1",9.086,50,"m=0.00032, I=0.02-0.06","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4054","COc1cc(O)cc(OC)c1","InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3","pKa1",9.038,55,"m=0.00032, I=0.02-0.06","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4054","COc1cc(O)cc(OC)c1","InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3","pKa1",8.988,60,"m=0.00032, I=0.02-0.06","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4055","COc1cccc(CO)c1O","InChI=1S/C8H10O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,9-10H,5H2,1H3","pKa1",9.97,25,"I=0.01","E3bg","Approximate","L48",,,"phenol, 2-hydroxymethyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4056","O=C(O)C1=C(C(=O)O)CCCC1","InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H2,(H,9,10)(H,11,12)","pKa1",3.75,20,"C=0.001, mixed constants","E3bg","Uncertain","M22",,,"1-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4056","O=C(O)C1=C(C(=O)O)CCCC1","InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H2,(H,9,10)(H,11,12)","pKa2",5.08,20,"C=0.001, mixed constants","E3bg","Uncertain","M22",,,"1-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4056","O=C(O)C1=C(C(=O)O)CCCC1","InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H2,(H,9,10)(H,11,12)","pKa1",3.3,20,"C=0.001, mixed constants","E3bg","Uncertain","E1",,,"1-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4056","O=C(O)C1=C(C(=O)O)CCCC1","InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H2,(H,9,10)(H,11,12)","pKa2",6.2,20,"C=0.001, mixed constants","E3bg","Uncertain","E1",,,"1-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4057","O=C(O)C1=CCCCC1C(=O)O","InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h3,6H,1-2,4H2,(H,9,10)(H,11,12)","pKa1",4.34,20,"C=0.001, mixed constants","E3bg","Uncertain","M22",,,"1-Cyclohexene-1,6-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4057","O=C(O)C1=CCCCC1C(=O)O","InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h3,6H,1-2,4H2,(H,9,10)(H,11,12)","pKa2",5.31,20,"C=0.001, mixed constants","E3bg","Uncertain","M22",,,"1-Cyclohexene-1,6-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4058a","[C@@H]1([C@H](CC=CC1)C(=O)O)C(=O)O","InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6+","pKa1",3.75,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4058a","[C@@H]1([C@H](CC=CC1)C(=O)O)C(=O)O","InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6+","pKa2",6.77,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4058b","[C@@H]1([C@@H](CC=CC1)C(=O)O)C(=O)O","InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1","pKa1",3.89,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant4058b","[C@@H]1([C@@H](CC=CC1)C(=O)O)C(=O)O","InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1","pKa2",5.82,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant4058","O=C(O)C1CC=CCC1C(=O)O","InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)","pKa1",4.17,20,"C=0.001, mixed constants","E3bg","Uncertain","M22",,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4058","O=C(O)C1CC=CCC1C(=O)O","InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)","pKa2",5.8,20,"C=0.001, mixed constants","E3bg","Uncertain","M22",,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4059","COC(=O)C1=C(C(=O)O)CCC1","InChI=1S/C8H10O4/c1-12-8(11)6-4-2-3-5(6)7(9)10/h2-4H2,1H3,(H,9,10)","pKa1",2.94,25,"C=0.005-0.009","E3bg","Approximate","M11",,,"1-Cyclopentene-1-carboxylic acid, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4061a","O=C(O)C1C2CCC(O2)C1C(=O)O","InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)","pKa1(exo cis)",4.07,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4061a","O=C(O)C1C2CCC(O2)C1C(=O)O","InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)","pKa2(exo cis)",6.32,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4061b","O=C(O)C1C2CCC(O2)C1C(=O)O","InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)","pKa1",3.46,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant4061b","O=C(O)C1C2CCC(O2)C1C(=O)O","InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)","pKa2",5.13,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant4062","Cc1nc(C)c2[nH]c(C)nc2n1","InChI=1S/C8H10N4/c1-4-7-8(11-5(2)9-4)12-6(3)10-7/h1-3H3,(H,9,10,11,12)","pKaH1",4.49,20,"C<0.0001, I=0.01","O5","Approximate","B138",,,"purine, 2,6,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4062","Cc1nc(C)c2[nH]c(C)nc2n1","InChI=1S/C8H10N4/c1-4-7-8(11-5(2)9-4)12-6(3)10-7/h1-3H3,(H,9,10,11,12)","pKa1",9.9,20,"C<0.0001, I=0.01","O5","Approximate","B138",,,"purine, 2,6,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4063","O=C(O)C12CCC(CC1)C2","InChI=1S/C8H12O2/c9-7(10)8-3-1-6(5-8)2-4-8/h6H,1-5H2,(H,9,10)","pKa1",4.89,25,"C=0.01","E3d","Approximate","W27",,,"Bicyclo[2.2.1]heptane-1-carboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4063","O=C(O)C12CCC(CC1)C2","InChI=1S/C8H12O2/c9-7(10)8-3-1-6(5-8)2-4-8/h6H,1-5H2,(H,9,10)","pKa1",4.876,25,"C=0.01","E3bg","Approximate","W29","Values in mixed solvents are also given",,"Bicyclo[2.2.1]heptane-1-carboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4064","CC1(C)CC(=O)CC(=O)C1","InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3","pKa1",5.27,25,,"C","Approximate","B49",,,"1,3-Cyclohexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Dimedone","serjeant",,"A",, +"serjeant4064","CC1(C)CC(=O)CC(=O)C1","InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3","pKa1",5.25,25,,"E3bh","Approximate","S47",,,"1,3-Cyclohexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Dimedone","serjeant",,"A",, +"serjeant4065","CC(=O)C1CCCCC1=O","InChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3","pKa1",10.09,20,"C=0.004","E3bg","Uncertain","S42",,,"cyclohexanone, 2-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4066","CC(C)(C)CC#CC(=O)O","InChI=1S/C8H12O2/c1-8(2,3)6-4-5-7(9)10/h6H2,1-3H3,(H,9,10)","pKa1",2.53,25,"C=0.01, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"2-Hexynoic acid, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4067","O=C(O)CCC1CCCC1=O","InChI=1S/C8H12O3/c9-7-3-1-2-6(7)4-5-8(10)11/h6H,1-5H2,(H,10,11)","pKa1",4.71,20,"C=0.001-0.002","E3bg","Approximate","I4",,,"propanoic acid, 3-(2-oxocyclopentyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4068","O=C(O)CCCC1CCOC1=O","InChI=1S/C8H12O4/c9-7(10)3-1-2-6-4-5-12-8(6)11/h6H,1-5H2,(H,9,10)","pKa1",4.76,20,"C=0.001-0.002","E3bg","Approximate","I4",,,"butanoic acid, 4-(2-oxo-3-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4069","CCC(C(=O)O)=C(CC)C(=O)O","InChI=1S/C8H12O4/c1-3-5(7(9)10)6(4-2)8(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)","pKa1",3.3,20,"pk1 was corrected for the acid-anhydride equilibrium","E3bg","Uncertain","E1",,,"butenedioic acid, diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4069","CCC(C(=O)O)=C(CC)C(=O)O","InChI=1S/C8H12O4/c1-3-5(7(9)10)6(4-2)8(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)","pKa2",6.2,20,"pk1 was corrected for the acid-anhydride equilibrium","E3bg","Uncertain","E1",,,"butenedioic acid, diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4070a","CC1([C@H](C[C@H]1C(=O)O)C(=O)O)C","InChI=1S/C8H12O4/c1-8(2)4(6(9)10)3-5(8)7(11)12/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,5+","pKa1",4.34,25,"C=0.0005","E3bg, R3d","Uncertain","H52",,,"1,3-Cyclobutanedicarboxylic acid, 2,2-dimethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,"Norpinic acid","serjeant",,"A","25-30", +"serjeant4070a","CC1([C@H](C[C@H]1C(=O)O)C(=O)O)C","InChI=1S/C8H12O4/c1-8(2)4(6(9)10)3-5(8)7(11)12/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,5+","pKa2",5.51,25,"C=0.0005","E3bg, R3d","Uncertain","H52",,,"1,3-Cyclobutanedicarboxylic acid, 2,2-dimethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,"Norpinic acid","serjeant",,"A","25-30", +"serjeant4070b","CC1([C@H](C[C@@H]1C(=O)O)C(=O)O)C","InChI=1S/C8H12O4/c1-8(2)4(6(9)10)3-5(8)7(11)12/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,5-/m1/s1","pKa1",4.44,25,"C=0.0005","E3bg, R3d","Uncertain","H52",,,"1,3-Cyclobutanedicarboxylic acid, 2,2-dimethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,"Norpinic acid","serjeant",,"A","25-30 (assumed)", +"serjeant4070b","CC1([C@H](C[C@@H]1C(=O)O)C(=O)O)C","InChI=1S/C8H12O4/c1-8(2)4(6(9)10)3-5(8)7(11)12/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,5-/m1/s1","pKa2",5.56,25,"C=0.0005","E3bg, R3d","Uncertain","H52",,,"1,3-Cyclobutanedicarboxylic acid, 2,2-dimethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,"Norpinic acid","serjeant",,"A","25-30 (assumed)", +"serjeant4071a","[C@@H]1([C@H](CCCC1)C(=O)O)C(=O)O","InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+","pKa1",4.44,25,"C=0.0005, mixed constants","E3bg, R3d","Approximate","S68",,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4071a","[C@@H]1([C@H](CCCC1)C(=O)O)C(=O)O","InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+","pKa2",6.89,25,"C=0.0005, mixed constants","E3bg, R3d","Approximate","S68",,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4071b","[C@@H]1([C@@H](CCCC1)C(=O)O)C(=O)O","InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1","pKa1",4.3,25,"C, 0.0005, mixed constants","E3bg, R3d","Approximate","S68",,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4071b","[C@@H]1([C@@H](CCCC1)C(=O)O)C(=O)O","InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1","pKa2",6.06,25,"C, 0.0005, mixed constants","E3bg, R3d","Approximate","S68",,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4071a","[C@@H]1([C@H](CCCC1)C(=O)O)C(=O)O","InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+","pKa1",4.25,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4071a","[C@@H]1([C@H](CCCC1)C(=O)O)C(=O)O","InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+","pKa2",6.74,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4071b","[C@@H]1([C@@H](CCCC1)C(=O)O)C(=O)O","InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1","pKa1",4.1,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant4071b","[C@@H]1([C@@H](CCCC1)C(=O)O)C(=O)O","InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1","pKa2",5.96,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant4074","CCOC(=O)CC(=O)C(=O)OCC","InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3","pKa1",7.49,,,"E3d",,"R51",,,"Diethyl 2-oxobutanedioate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4075","O=C(O)CCC(CCC(=O)O)C(=O)O","InChI=1S/C8H12O6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)(H,13,14)","pKa1",3.99,25,,"E1e","Approximate","A78",,,"Pentane-1,3,5-tricarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4075","O=C(O)CCC(CCC(=O)O)C(=O)O","InChI=1S/C8H12O6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)(H,13,14)","pKa2",4.88,25,,"E1e","Approximate","A78",,,"Pentane-1,3,5-tricarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4075","O=C(O)CCC(CCC(=O)O)C(=O)O","InChI=1S/C8H12O6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)(H,13,14)","pKa3",5.63,25,,"E1e","Approximate","A78",,,"Pentane-1,3,5-tricarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4077","CC(=O)CC(=O)CC(C)C","InChI=1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3","pKa1",8.95,20,"C=0.01","E3bg/O5","Approximate","R52",,,"2,4-Heptanedione, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4078","CC(=O)C(C)C(=O)C(C)C","InChI=1S/C8H14O2/c1-5(2)8(10)6(3)7(4)9/h5-6H,1-4H3","pKa1",11.8,20,"C=0.002 C=0.01","E3bg/O5","Approximate","R52",,,"2,4-Hexanedione, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4079","CC(=O)CC(=O)C(C)(C)C","InChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3","pKa1",10,20,"C=0.00002, I=0.1(NaClO4)","O5","Approximate","K49",,,"2,4-Hexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4079","CC(=O)CC(=O)C(C)(C)C","InChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3","pKa1",9.94,20,"C=0.01","E3bg/O5","Approximate","R52",,,"2,4-Hexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4079","CC(=O)CC(=O)C(C)(C)C","InChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3","pKa1",10.11,15,"C=0.01","E3bg","Approximate","L3a","Thermodynamic quantities are derived from the results",,"2,4-Hexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4079","CC(=O)CC(=O)C(C)(C)C","InChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3","pKa1",10.01,25,"C=0.01","E3bg","Approximate","L3a","Thermodynamic quantities are derived from the results",,"2,4-Hexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4079","CC(=O)CC(=O)C(C)(C)C","InChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3","pKa1",9.89,45,"C=0.01","E3bg","Approximate","L3a","Thermodynamic quantities are derived from the results",,"2,4-Hexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4080","CC(=O)C(C(C)=O)C(C)C","InChI=1S/C8H14O2/c1-5(2)8(6(3)9)7(4)10/h5,8H,1-4H3","pKa1",12.85,20,"C=0.01","E3bg/O5","Uncertain","R52",,,"2,4-Pentanedione, 3-isopropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4080a","O=C(O)C1(O)CCCCCC1","InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)","pKa1",4.21,25,,"E3ag","Approximate","P77",,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4080a","O=C(O)C1(O)CCCCCC1","InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)","pKa1",4.102,25,"I=2.00","E3ag","Approximate","P77",,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4080a","O=C(O)C1(O)CCCCCC1","InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)","pKa1",3.983,25,"I=1.00","E3ag","Approximate","P77",,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4080a","O=C(O)C1(O)CCCCCC1","InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)","pKa1",3.959,25,"I=0.50","E3ag","Approximate","P77",,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4080a","O=C(O)C1(O)CCCCCC1","InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)","pKa1",3.987,25,"I=0.20","E3ag","Approximate","P77",,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4080a","O=C(O)C1(O)CCCCCC1","InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)","pKa1",4.024,25,"I=0.10","E3ag","Approximate","P77",,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4080a","O=C(O)C1(O)CCCCCC1","InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)","pKa1",4.062,25,"I=0.05","E3ag","Approximate","P77",,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4080a","O=C(O)C1(O)CCCCCC1","InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)","pKa1",4.107,25,"I=0.02","E3ag","Approximate","P77",,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4080a","O=C(O)C1(O)CCCCCC1","InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)","pKa1",4.133,25,"I=0.01","E3ag","Approximate","P77",,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4081b","CO[C@@H]1CC[C@H](CC1)C(=O)O","InChI=1S/C8H14O3/c1-11-7-4-2-6(3-5-7)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-","pKa1",4.66,25,"C=0.01","E3bg","Approximate","S69","Values in mixed solvents are also given",,"cyclohexanecarboxylic acid, 4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4082","CCOC(=O)C(CC)C(C)=O","InChI=1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3","pKa1",13,23,,"E3bg","Uncertain","R53",,,"Ethyl 2-ethyl-3-oxobutanoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4082","CCOC(=O)C(CC)C(C)=O","InChI=1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3","pKa1",12.87,25.7,,"O5","Uncertain","R53",,,"Ethyl 2-ethyl-3-oxobutanoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4083","CCOC(=O)C(C)C(=O)CC","InChI=1S/C8H14O3/c1-4-7(9)6(3)8(10)11-5-2/h6H,4-5H2,1-3H3","pKa1",13.06,25.7,,"O5","Uncertain","R53",,,"Ethyl 2-methyl-3-oxopentanoate","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4084","CC(C)(C(=O)O)C(C)(C)C(=O)O","InChI=1S/C8H14O4/c1-7(2,5(9)10)8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)","pKa1",3.56,25,,"E3bg","Approximate","G22",,,"butanedioic acid, tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4084","CC(C)(C(=O)O)C(C)(C)C(=O)O","InChI=1S/C8H14O4/c1-7(2,5(9)10)8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)","pKa2",7.41,25,,"E3bg","Approximate","G22",,,"butanedioic acid, tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4084","CC(C)(C(=O)O)C(C)(C)C(=O)O","InChI=1S/C8H14O4/c1-7(2,5(9)10)8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)","pKa1",4.2,25,,"E3bg","Approximate","G22",,,"butanedioic acid, tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant4084","CC(C)(C(=O)O)C(C)(C)C(=O)O","InChI=1S/C8H14O4/c1-7(2,5(9)10)8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)","pKa2",7.75,25,,"E3bg","Approximate","G22",,,"butanedioic acid, tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant4085","O=C(O)CCCCCCC(=O)O","InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)","pKa1",4.52,20,"C=0.005","E3bg,R3a","Approximate","D43","Values in mixed solvents are also given",,"Octanedioic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4085","O=C(O)CCCCCCC(=O)O","InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)","pKa2",5.5,20,"C=0.005","E3bg,R3a","Uncertain","D43","Values in mixed solvents are also given",,"Octanedioic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20 (assumed)", +"serjeant4085","O=C(O)CCCCCCC(=O)O","InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)","pKa1",4.53,25,"I=0.1(KNO3)","E3bg","Approximate","N32",,,"Octanedioic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4085","O=C(O)CCCCCCC(=O)O","InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)","pKa2",5.52,25,"I=0.1(KNO3)","E3bg","Approximate","N32",,,"Octanedioic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4086","CC(C)C(CC(=O)O)CC(=O)O","InChI=1S/C8H14O4/c1-5(2)6(3-7(9)10)4-8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)","pKa1",4.28,25,"C=0.00125, mixed constant","E3bg, R3c","Approximate","B146",,,"pentanedioic acid, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4086","CC(C)C(CC(=O)O)CC(=O)O","InChI=1S/C8H14O4/c1-5(2)6(3-7(9)10)4-8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)","pKa2",5.51,25,"C=0.00125, mixed constant","E3bg, R3c","Approximate","B146",,,"pentanedioic acid, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4087","CCCC(CC(=O)O)CC(=O)O","InChI=1S/C8H14O4/c1-2-3-6(4-7(9)10)5-8(11)12/h6H,2-5H2,1H3,(H,9,10)(H,11,12)","pKa1",4.32,25,"C=0.00125, mixed constants","E3bg, R3c","Approximate","B146",,,"pentanedioic acid, 3-propyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4087","CCCC(CC(=O)O)CC(=O)O","InChI=1S/C8H14O4/c1-2-3-6(4-7(9)10)5-8(11)12/h6H,2-5H2,1H3,(H,9,10)(H,11,12)","pKa2",5.46,25,"C=0.00125, mixed constants","E3bg, R3c","Approximate","B146",,,"pentanedioic acid, 3-propyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4088","CCC(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)","pKa1",2.03,25,"I=0.1(KCl), mixed constants","E3bg","Approximate","M77",,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4088","CCC(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)","pKa2",8.1,25,"I=0.1(KCl), mixed constants","E3bg","Approximate","M77",,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4088","CCC(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)","pKa1",2.18,37,"Mixed constants","E3bg","Uncertain","L33",,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4088","CCC(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)","pKa2",7.93,37,"Mixed constants","E3bg","Uncertain","L33",,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4088","CCC(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)","pKa1",2.02,25,"Mixed constants","E3bg","Approximate","G23",,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4088","CCC(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)","pKa2",8.29,25,"Mixed constants","E3bg","Approximate","G23",,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4088","CCC(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)","pKa1",2.52,25,"Mixed constants","E3bg","Approximate","G23",,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant4088","CCC(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)","pKa2",8.73,25,"Mixed constants","E3bg","Approximate","G23",,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant4089","CC(C)(OC(C)(C)C(=O)O)C(=O)O","InChI=1S/C8H14O5/c1-7(2,5(9)10)13-8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)","pKa1",3.45,20,"C=0.005-0.01","E3bg, R3c","Approximate","K47",,,"3-Oxapentanedioic acid, 2,2,4,4-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4089","CC(C)(OC(C)(C)C(=O)O)C(=O)O","InChI=1S/C8H14O5/c1-7(2,5(9)10)13-8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)","pKa2",5.32,20,"C=0.005-0.01","E3bg, R3c","Approximate","K47",,,"3-Oxapentanedioic acid, 2,2,4,4-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4090","CC(C)CCC(O)(C(=O)O)C(=O)O","InChI=1S/C8H14O5/c1-5(2)3-4-8(13,6(9)10)7(11)12/h5,13H,3-4H2,1-2H3,(H,9,10)(H,11,12)","pKa1",2.72,,,,,"G37",,,"propanedioic acid, 2-hydroxy-2-isopentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4090","CC(C)CCC(O)(C(=O)O)C(=O)O","InChI=1S/C8H14O5/c1-5(2)3-4-8(13,6(9)10)7(11)12/h5,13H,3-4H2,1-2H3,(H,9,10)(H,11,12)","pKa2",4.78,,,,,"G37",,,"propanedioic acid, 2-hydroxy-2-isopentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4091","CCOC(=O)C(O)C(O)C(O)C(O)C(=O)O","InChI=1S/C8H14O8/c1-2-16-8(15)6(12)4(10)3(9)5(11)7(13)14/h3-6,9-12H,2H2,1H3,(H,13,14)","pKa1",3.64,,,"E3",,"M26",,,"Ethyl hydrogen mucate","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant4092","O=C(O)c1c(F)c(F)c(C(F)(F)F)c(F)c1F","InChI=1S/C8HF7O2/c9-3-1(7(16)17)4(10)6(12)2(5(3)11)8(13,14)15/h(H,16,17)","pKa1",1.44,25,"C=0.02","E3bg","Approximate","R56",,,"benzoic acid, 2,3,5,6-tetrafluoro-4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4093","O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O","InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)","pKa2",2.94,20,"C=0.002","E3bg","Approximate","W16",,,"1,2-Benzenedicarboxylic acid, tetrachloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4094","Cc1c(F)c(F)c(C(=O)O)c(F)c1F","InChI=1S/C8H4F4O2/c1-2-4(9)6(11)3(8(13)14)7(12)5(2)10/h1H3,(H,13,14)","pKa1",2,25,"C=0.02","E3bg","Approximate","R56",,,"benzoic acid, 2,3,5,6-tetrafluoro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4095","N#Cc1cccc(C=O)c1","InChI=1S/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H","pK(hydrate)",13.26,25,"C=0.0001, 1% ethanol pK of hydrate","O7, R4","Approximate","B111",,,"benzenecarbonitrile, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",,"1% ethanol" +"serjeant4096","N#Cc1ccc(C=O)cc1","InChI=1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H","pK(hydrate)",13.06,25,"C=0.0001, 1% ethanol pK of hydrate","O7, R4","Approximate","B111",,,"benzenecarbonitrile, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",,"1% ethanol" +"serjeant4097","O=C(c1ccccc1)C(F)(F)F","InChI=1S/C8H5F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H","pK(hydrate)",10,25,"I=0.1 pK of hydrate","O5","Approximate","S116",,,"acetophenone, α-α-α-trifluoro-","['manual_no_smiles']",1,,"serjeant",,"other",, +"serjeant4098","N#Cc1ccc(O)c(=O)cc1","InChI=1S/C8H5NO2/c9-5-6-1-3-7(10)8(11)4-2-6/h1-4H,(H,10,11)","pKa1",3.72,25,"I=2.0","O",,"O14",,,"1,3,6-Cycloheptatriene-1-carbonitrile, 4-hydroxy-5-oxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4099","N#Cc1ccccc(=O)c1O","InChI=1S/C8H5NO2/c9-5-6-3-1-2-4-7(10)8(6)11/h1-4H,(H,10,11)","pKa1",3.41,25,"I=2.0","O5","Approximate","O15",,,"1,4,6-Cycloheptatriene-1-carbonitrile, 2-hydroxy-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4100","Cc1c(Br)cc(Br)c(O)c(=O)c1Br","InChI=1S/C8H5Br3O2/c1-3-4(9)2-5(10)7(12)8(13)6(3)11/h2H,1H3,(H,12,13)","pKa1",5.17,25,,"E3bg","Uncertain","Y15",,,"2,4,6-Cycloheptatrien-1-one, 3,5,7-tribromo-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4101","O=C1c2ccccc2C(=O)N1O","InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h1-4,12H","pKa1",7,30,,"E3bg","Uncertain","S117",,,"1,2-Benzenedicarboximide, N-hydroxy-","['chemaxon_nickname1', 'manual_only_one']",2,"Phthalimide, N-hydroxy","serjeant",,"A",, +"serjeant4102","N#Cc1ccc(O)c(C(=O)O)c1","InChI=1S/C8H5NO3/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,10H,(H,11,12)","pKa1",2.38,25,"C=0.00025, I=0.01","O5","Approximate","D56",,,"benzoic acid, 3-cyano-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4103","N#Cc1ccc(C(=O)O)c(O)c1","InChI=1S/C8H5NO3/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,10H,(H,11,12)","pKa1",2.35,25,"C=0.0002, I=0.01","O5","Approximate","D56",,,"benzoic acid, 4-cyano-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4104","O=C(O)COc1ccc(Cl)c(Cl)c1Cl","InChI=1S/C8H5Cl3O3/c9-4-1-2-5(8(11)7(4)10)14-3-6(12)13/h1-2H,3H2,(H,12,13)","pKa1",2.6,20,"I=0.001","O5","Approximate","P60","Value in mixed solvent is also given",,"phenoxyacetic acid, 2,3,4-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4105","O=C(O)COc1cc(Cl)c(Cl)cc1Cl","InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)","pKa1",2.833,25,"C=0.00026-0.00099","C2, R1c","Reliable","M58",,,"phenoxyacetic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4105","O=C(O)COc1cc(Cl)c(Cl)cc1Cl","InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)","pKa1",2.85,20,"I=0.001","O5","Approximate","P60","Value in mixed solvent is also given",,"phenoxyacetic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4106","O=C(O)c1cccc(Cl)c1C(=O)O","InChI=1S/C8H5ClO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)","pKa1","<2",25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","Y10",,,"1,2-Benzenedicarboxylic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4106","O=C(O)c1cccc(Cl)c1C(=O)O","InChI=1S/C8H5ClO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)","pKa2",4.49,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","Y10",,,"1,2-Benzenedicarboxylic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4107","O=C(O)c1cccc(Br)c1C(=O)O","InChI=1S/C8H5BrO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)","pKa1",2.27,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","Y10",,,"1,2-Benzenedicarboxylic acid, 3-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4107","O=C(O)c1cccc(Br)c1C(=O)O","InChI=1S/C8H5BrO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)","pKa2",4.35,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","Y10",,,"1,2-Benzenedicarboxylic acid, 3-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4108","O=C(O)c1ccc(Br)cc1C(=O)O","InChI=1S/C8H5BrO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)","pKa1",2.5,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","Y10",,,"1,2-Benzenedicarboxylic acid, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4108","O=C(O)c1ccc(Br)cc1C(=O)O","InChI=1S/C8H5BrO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)","pKa2",4.6,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","Y10",,,"1,2-Benzenedicarboxylic acid, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4109","O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O","InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)","pKa1",2.11,35,"I=0.03","E3bg, R3d","Approximate","N7",,,"1,2-Benzenedicarboxylic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4109","O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O","InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)","pKa2",4.48,35,"I=0.03","E3bg, R3d","Approximate","N7",,,"1,2-Benzenedicarboxylic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4109","O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O","InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)","pKa1","<2",25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","Y10",,,"1,2-Benzenedicarboxylic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4109","O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O","InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)","pKa2",3.93,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","Y10",,,"1,2-Benzenedicarboxylic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4110","O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O","InChI=1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)","pKa1","<2",25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","Y10",,,"1,2-Benzenedicarboxylic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4110","O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O","InChI=1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)","pKa2",4.12,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","Y10",,,"1,2-Benzenedicarboxylic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4112","Oc1cccc2sccc12","InChI=1S/C8H6OS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,9H","pKa1",9.18,20,"2% ethanol","O5","Approximate","D32",,,"Benzo[b]thiophene-4-ol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"2% ethanol" +"serjeant4113","N#Cc1ccc(C(=O)NO)cc1","InChI=1S/C8H6N2O2/c9-5-6-1-3-7(4-2-6)8(11)10-12/h1-4,12H,(H,10,11)","pKa1",8.26,25,"C=0.01(?) (Possible error in detail given)","E3bg","Approximate","A10",,,"benzohydroxamic acid, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4113","N#Cc1ccc(C(=O)NO)cc1","InChI=1S/C8H6N2O2/c9-5-6-1-3-7(4-2-6)8(11)10-12/h1-4,12H,(H,10,11)","pKa1",8.16,30.5,"C=0.0006, I=0.1(KNO3), mixed constant","E3d","Uncertain","S137",,,"benzohydroxamic acid, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4113","N#Cc1ccc(C(=O)NO)cc1","InChI=1S/C8H6N2O2/c9-5-6-1-3-7(4-2-6)8(11)10-12/h1-4,12H,(H,10,11)","pKa1",8.16,"not_stated ","C=0.04, I=0.1 (KCl)","E3bg","Uncertain","H2",,,"benzohydroxamic acid, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4114","N#CC(c1ccccc1)[N+](=O)[O-]","InChI=1S/C8H6N2O2/c9-6-8(10(11)12)7-4-2-1-3-5-7/h1-5,8H","pKa1",0.29,20,"C=0.0001, Ho values in HClO4 solutions","O6","Uncertain","T58",,,"ethanenitrile, 2-nitro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant4115","O=[N+]([O-])c1c[nH]c2ccccc12","InChI=1S/C8H6N2O2/c11-10(12)8-5-9-7-4-2-1-3-6(7)8/h1-5,9H","pKa1",10.12,25,"C=0.0001","O5","Approximate","T21",,,"indole, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4116","O=[N+]([O-])c1ccc2[nH]ccc2c1","InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H","pKa1(NH)",14.75,25,"In aq. KOH, H_ scale","O7","Uncertain","Y2",,,"indole, 5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"KOH" +"serjeant4116","O=[N+]([O-])c1ccc2[nH]ccc2c1","InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H","pKa1",14.75,25,"C=0.0001","O7","Uncertain","T21",,,"indole, 5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4117","O=c1[nH]c(=O)c2ccccc2[nH]1","InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)","pKa1",9.82,25,"C=0.001","E3bg","Approximate","G62",,,"Quinazoline-2,4(1H,3H)-dione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4118","O=c1[nH]c2ccccc2[nH]c1=O","InChI=1S/C8H6N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12)","pKa1",9.52,20,"C=0.001","E3bg","Approximate","A36",,,"Quinoxaline-2,3(1H,4H)-dione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4119","CC(=O)c1cc(Cl)c(O)c(Cl)c1","InChI=1S/C8H6Cl2O2/c1-4(11)5-2-6(9)8(12)7(10)3-5/h2-3,12H,1H3","pKa1",4.6,25,"C=0.0006","E3bg","Approximate","F17",,,"acetophenone, 3,5-dichloro-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4120","Cc1ccc(Br)c(O)c(=O)c1Br","InChI=1S/C8H6Br2O2/c1-4-2-3-5(9)7(11)8(12)6(4)10/h2-3H,1H3,(H,11,12)","pKa1",5.59,25,,"E3bg","Uncertain","Y15",,,"2,4,6-Cycloheptatrien-1-one, 2,6-dibromo-7-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4121","Cc1cc(Br)c(O)c(=O)c(Br)c1","InChI=1S/C8H6Br2O2/c1-4-2-5(9)7(11)8(12)6(10)3-4/h2-3H,1H3,(H,11,12)","pKa1",5.35,25,,"E3bg","Uncertain","Y15",,,"2,4,6-Cycloheptatrien-1-one, 2,6-dibromo-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4122","O=C(O)COc1ccc(Cl)cc1Cl","InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)","pKa1",2.896,25,"C=0.0003-0.0015","C2, R1c","Reliable","M58",,,"phenoxyacetic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4122","O=C(O)COc1ccc(Cl)cc1Cl","InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)","pKa1",2.86,20,"I=0.001","O5","Approximate","P60","Value in mixed solvent is also given",,"phenoxyacetic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4122","O=C(O)COc1ccc(Cl)cc1Cl","InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)","pKa1",2.9,20,"I=0.0005","E3bg","Approximate","P31",,,"phenoxyacetic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4122","O=C(O)COc1ccc(Cl)cc1Cl","InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)","pKa1",2.78,20,"I=1.0(KNO3)","E3bg","Approximate","P31",,,"phenoxyacetic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20 (assumed)", +"serjeant4122","O=C(O)COc1ccc(Cl)cc1Cl","InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)","pKa1",2.93,25,"I=1.0(KNO3)","C",,"W19",,,"phenoxyacetic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4123","O=C(O)COc1cc(Cl)ccc1Cl","InChI=1S/C8H6Cl2O3/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)","pKa1",2.94,20,"I=0.001","O5","Approximate","P60","Value in mixed solvent is also given",,"phenoxyacetic acid, 2,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4124","O=C(O)COc1c(Cl)cccc1Cl","InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12)","pKa1",3.3,20,"I=0.001","O5","Approximate","P60","Value in mixed solvent is also given",,"phenoxyacetic acid, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4125","O=C(O)COc1ccc(Cl)c(Cl)c1","InChI=1S/C8H6Cl2O3/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)","pKa1",2.92,20,"I=0.001","O5","Approximate","P60","Value in mixed solvent is also given",,"phenoxyacetic acid, 3,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4126","O=C1CS(=O)(=O)c2ccccc21","InChI=1S/C8H6O3S/c9-7-5-12(10,11)8-4-2-1-3-6(7)8/h1-4H,5H2","pKa1",2.88,20,,"E3bg","Uncertain","S42",,,"Benzo[b]thiophen-3(2H)-one 1,1-dioxide","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4127","Cn1cnc2nc(C(=O)O)c(=O)[nH]c2c1=O","InChI=1S/C8H6N4O4/c1-12-2-9-5-3(7(12)14)11-6(13)4(10-5)8(15)16/h2H,1H3,(H,11,13)(H,15,16)","pKa1",2.4,,,"E3bg","Uncertain","P48",,,"7-Pteridinecarboxylic acid, 3,4,5,6-tetrahydro-3-methyl-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4127","Cn1cnc2nc(C(=O)O)c(=O)[nH]c2c1=O","InChI=1S/C8H6N4O4/c1-12-2-9-5-3(7(12)14)11-6(13)4(10-5)8(15)16/h2H,1H3,(H,11,13)(H,15,16)","pKa2",6.75,,,"E3bg","Approximate","P48",,,"7-Pteridinecarboxylic acid, 3,4,5,6-tetrahydro-3-methyl-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4128","Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[nH]c21","InChI=1S/C8H6N4O5/c1-12-4-2(5(13)11-8(12)17)9-3(7(15)16)6(14)10-4/h1H3,(H,10,14)(H,15,16)(H,11,13,17)","pKa1",2,20,,"E3bg","Uncertain","P44",,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4128","Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[nH]c21","InChI=1S/C8H6N4O5/c1-12-4-2(5(13)11-8(12)17)9-3(7(15)16)6(14)10-4/h1H3,(H,10,14)(H,15,16)(H,11,13,17)","pKa2",6.15,20,,"E3bg","Approximate","P44",,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4128","Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[nH]c21","InChI=1S/C8H6N4O5/c1-12-4-2(5(13)11-8(12)17)9-3(7(15)16)6(14)10-4/h1H3,(H,10,14)(H,15,16)(H,11,13,17)","pKa3",10.75,20,,"E3bg","Approximate","P44",,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4129","Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)O)nc2c1=O","InChI=1S/C8H6N4O5/c1-12-6(14)2-4(11-8(12)17)10-5(13)3(9-2)7(15)16/h1H3,(H,15,16)(H2,10,11,13,17)","pKa1",1.8,20,,"E3bg","Uncertain","P44",,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-3-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4129","Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)O)nc2c1=O","InChI=1S/C8H6N4O5/c1-12-6(14)2-4(11-8(12)17)10-5(13)3(9-2)7(15)16/h1H3,(H,15,16)(H2,10,11,13,17)","pKa2",6,20,,"E3bg","Approximate","P44",,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-3-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4129","Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)O)nc2c1=O","InChI=1S/C8H6N4O5/c1-12-6(14)2-4(11-8(12)17)10-5(13)3(9-2)7(15)16/h1H3,(H,15,16)(H2,10,11,13,17)","pKa3",10.6,20,,"E3bg","Approximate","P44",,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-3-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4131","Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)O)nc21","InChI=1S/C8H6N4O5/c1-12-4-2(5(13)11-8(12)17)10-6(14)3(9-4)7(15)16/h1H3,(H,10,14)(H,15,16)(H,11,13,17)","pKaH1",1.8,20,,"E3bg","Uncertain","P45",,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-1-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4131","Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)O)nc21","InChI=1S/C8H6N4O5/c1-12-4-2(5(13)11-8(12)17)10-6(14)3(9-4)7(15)16/h1H3,(H,10,14)(H,15,16)(H,11,13,17)","pKa1",7.11,20,,"E3bg","Approximate","P45",,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-1-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4131","Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)O)nc21","InChI=1S/C8H6N4O5/c1-12-4-2(5(13)11-8(12)17)10-6(14)3(9-4)7(15)16/h1H3,(H,10,14)(H,15,16)(H,11,13,17)","pKa2",10.32,20,,"E3bg","Approximate","P45",,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-1-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4132","Cn1c(=O)[nH]c2nc(C(=O)O)c(=O)[nH]c2c1=O","InChI=1S/C8H6N4O5/c1-12-6(14)2-4(11-8(12)17)9-3(7(15)16)5(13)10-2/h1H3,(H,10,13)(H,15,16)(H,9,11,17)","pKa1",1.9,20,,"E3bg","Uncertain","P45",,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-3-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4132","Cn1c(=O)[nH]c2nc(C(=O)O)c(=O)[nH]c2c1=O","InChI=1S/C8H6N4O5/c1-12-6(14)2-4(11-8(12)17)9-3(7(15)16)5(13)10-2/h1H3,(H,10,13)(H,15,16)(H,9,11,17)","pKa2",7.52,20,,"E3bg","Approximate","P45",,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-3-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4132","Cn1c(=O)[nH]c2nc(C(=O)O)c(=O)[nH]c2c1=O","InChI=1S/C8H6N4O5/c1-12-6(14)2-4(11-8(12)17)9-3(7(15)16)5(13)10-2/h1H3,(H,10,13)(H,15,16)(H,9,11,17)","pKa3",10.2,20,,"E3bg","Approximate","P45",,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-3-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4133","CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O","InChI=1S/C8H6N2O6/c1-4(11)6-2-5(9(13)14)3-7(8(6)12)10(15)16/h2-3,12H,1H3","pKa1",3.26,25,"C=0.0002","O5","Approximate","M19",,,"acetophenone, 2-hydroxy-3,5-dinitro-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4133","CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O","InChI=1S/C8H6N2O6/c1-4(11)6-2-5(9(13)14)3-7(8(6)12)10(15)16/h2-3,12H,1H3","pKa1",3.11,25,"I=0.1","O5","Approximate","M19",,,"acetophenone, 2-hydroxy-3,5-dinitro-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A","25 (assumed)", +"serjeant4134","O=[N+]([O-])c1ccc(CC([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1","InChI=1S/C8H6N4O8/c13-9(14)6-2-1-5(7(4-6)10(15)16)3-8(11(17)18)12(19)20/h1-2,4,8H,3H2","pKa1",3.35,20,,"O5","Approximate","T58a",,,"ethane, 1,1-dinitro-2-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4135","COc1c(C([N+](=O)[O-])[N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C8H6N4O9/c1-21-7-5(8(11(17)18)12(19)20)2-4(9(13)14)3-6(7)10(15)16/h2-3,8H,1H3","pKa1",1,20,"C=0.0001, Ho values in HClO4 solutions","O6","Uncertain","T58",,,"methane, (2-methoxy-3,5-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant4136","COc1cc(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C8H6N4O9/c1-21-7-2-4(8(11(17)18)12(19)20)5(9(13)14)3-6(7)10(15)16/h2-3,8H,1H3","pKa1",-0.21,20,"C=0.0001, Ho values in HClO4 solutions","O6","Uncertain","T58",,,"methane, (3-methoxy-4,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant4137","Brc1ccc2[nH]ccc2c1","InChI=1S/C8H6BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H","pK(NH)",16.13,25,"In aq. KOH, H_ scale","O7","Uncertain","Y2",,,"indole, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",,"KOH" +"serjeant4137","Brc1ccc2[nH]ccc2c1","InChI=1S/C8H6BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H","pKa1",16.13,25,"C=0.0001","C7","Uncertain","T21",,,"indole, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4138","Fc1cccc2[nH]ccc12","InChI=1S/C8H6FN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H","pK(NH)",16.3,25,"In aq. KOH, H_ scale","O7","Uncertain","Y2",,,"indole, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",,"KOH" +"serjeant4139","Fc1ccc2[nH]ccc2c1","InChI=1S/C8H6FN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H","pK(NH)",16.3,25,"In aq. KOH, H_ scale","O7","Uncertain","Y2",,,"indole, 5-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",,"KOH" +"serjeant4140","S=c1[nH]c2ccccc2[nH]c1=S","InChI=1S/C8H6N2S2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12)","pKa1",6.9,"not_stated","Calculated from solubility at various pH values",,"Uncertain","C43",,,"Quinoxaline-2,3(1H,4H)-dithione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4140","S=c1[nH]c2ccccc2[nH]c1=S","InChI=1S/C8H6N2S2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12)","pKa2",9.9,"not_stated","Calculated from solubility at various pH values",,"Uncertain","C43",,,"Quinoxaline-2,3(1H,4H)-dithione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4141","S=C1NNC(c2ccccc2)S1","InChI=1S/C8H8N2S2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)","pKa1",4.98,25,"C=0.004, mixed constant","E3bg","Approximate","S9",,,"1,3,4-Thiadiazoline-2(3H)-thione, 5-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4142","OC(c1ccccc1)C(F)(F)F","InChI=1S/C8H7F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H","pKa1",11.9,25,"I=0.1, mixed constant","O5","Approximate","S116",,,"ethanol, 2,2,2-trifluoro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4143","COc1ccc(O)c(C#N)c1","InChI=1S/C8H7NO2/c1-11-7-2-3-8(10)6(4-7)5-9/h2-4,10H,1H3","pKa1",7.4,30,"I=0.1 (KCl)","O5","Uncertain","C20",,,"benzenecarbonitrile, 2-hydroxy-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4144","COc1cccc(O)c1C#N","InChI=1S/C8H7NO2/c1-11-8-4-2-3-7(10)6(8)5-9/h2-4,10H,1H3","pKa1",6.6,30,"I=0.1 (KCl)","O5","Uncertain","C20",,,"benzenecarbonitrile, 2-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4145","O=C(C=NO)c1ccccc1","InChI=1S/C8H7NO2/c10-8(6-9-11)7-4-2-1-3-5-7/h1-6,11H","pKa1",8.4,30,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","E18",,,"ethanal oxime, 2-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4145","O=C(C=NO)c1ccccc1","InChI=1S/C8H7NO2/c10-8(6-9-11)7-4-2-1-3-5-7/h1-6,11H","pKa1",8.25,25,"C=0.01, I=0.1 (KCl), mixed constant","E3bg","Approximate","G39",,,"ethanal oxime, 2-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4146","CC(=O)Nc1nc(=O)c2nccnc2[nH]1","InChI=1S/C8H7N5O2/c1-4(14)11-8-12-6-5(7(15)13-8)9-2-3-10-6/h2-3H,1H3,(H2,10,11,12,13,14,15)","pKa1",7.37,20,,"O5","Uncertain","P52",,,"acetamide, N-(1,4-dihydro-4-oxo-2-pteridinyl)-","['manual_inconsistent']",1,"Pteridine, 2-acetylamin-4-hydroxy","serjeant",,"A",, +"serjeant4148","O=C(O)Cc1cccc(Cl)c1","InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",4.11,25,,"C2, R1a/b","Approximate","F18",,,"acetic acid, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4148","O=C(O)Cc1cccc(Cl)c1","InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.911,25,"P=1000 (bar)","C2, R1a/b","Approximate","F18",,,"acetic acid, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant","1000 (bar)","A",, +"serjeant4148","O=C(O)Cc1cccc(Cl)c1","InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.738,25,"P=2000 (bar)","C2, R1a/b","Approximate","F18",,,"acetic acid, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant","2000 (bar)","A",, +"serjeant4148","O=C(O)Cc1cccc(Cl)c1","InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.585,25,"P=3000 (bar)","C2, R1a/b","Approximate","F18",,,"acetic acid, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant","3000 (bar)","A",, +"serjeant4149","O=C(O)Cc1ccc(Cl)cc1","InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",4.177,25,,"C2, R1a/b","Approximate","F18",,,"acetic acid, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4149","O=C(O)Cc1ccc(Cl)cc1","InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.971,25,"P=1000 (bar)","C2, R1a/b","Approximate","F18",,,"acetic acid, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant","1000 (bar)","A",, +"serjeant4149","O=C(O)Cc1ccc(Cl)cc1","InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.799,25,"P=2000 (bar)","C2, R1a/b","Approximate","F18",,,"acetic acid, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant","2000 (bar)","A",, +"serjeant4149","O=C(O)Cc1ccc(Cl)cc1","InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.649,25,"P=3000 (bar)","C2, R1a/b","Approximate","F18",,,"acetic acid, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant","3000 (bar)","A",, +"serjeant4150","Cc1cccc(C(=O)O)c1Cl","InChI=1S/C8H7ClO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)","pKa1",3,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P27",,,"benzoic acid, 2-chloro-3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4151","Cc1ccc(C(=O)O)c(Cl)c1","InChI=1S/C8H7ClO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)","pKa1",3.27,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P25",,,"benzoic acid, 2-chloro-4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4152","Cc1ccc(Cl)c(C(=O)O)c1","InChI=1S/C8H7ClO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)","pKa1",3.12,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P27",,,"benzoic acid, 2-chloro-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4153","Cc1cccc(Cl)c1C(=O)O","InChI=1S/C8H7ClO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)","pKa1",2.75,20,"C=0.001, 1% ethanol","E3bg","Uncertain","P23",,,"benzoic acid, 2-chloro-6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4154","Cc1c(Cl)cccc1C(=O)O","InChI=1S/C8H7ClO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)","pKa1",3.43,20,"C=0.001, 1% ethanol","E3bg","Approximate","P22",,,"benzoic acid, 3-chloro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4155","Cc1ccc(C(=O)O)cc1Cl","InChI=1S/C8H7ClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)","pKa1",4.06,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24",,,"benzoic acid, 3-chloro-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4156","Cc1ccc(Cl)cc1C(=O)O","InChI=1S/C8H7ClO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)","pKa1",3.63,20,"C=0.001, 1% ethanol","E3bg","Approximate","P22",,,"benzoic acid, 5-chloro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4157","Cc1cc(Cl)ccc1C(=O)O","InChI=1S/C8H7ClO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)","pKa1",3.75,20,"C=0.001, 1% ethanol","E3bg","Approximate","P23",,,"benzoic acid, 4-chloro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4158","Cc1cc(C(=O)O)ccc1Cl","InChI=1S/C8H7ClO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)","pKa1",4.07,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P26",,,"benzoic acid, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4159","Cc1cccc(C(=O)O)c1Br","InChI=1S/C8H7BrO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)","pKa1",2.9,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P27",,,"benzoic acid, 2-bromo-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant4160","Cc1ccc(C(=O)O)c(Br)c1","InChI=1S/C8H7BrO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)","pKa1",3.09,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P25",,,"benzoic acid, 2-bromo-4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4161","Cc1ccc(Br)c(C(=O)O)c1","InChI=1S/C8H7BrO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)","pKa1",3,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P27",,,"benzoic acid, 2-bromo-5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4162","Cc1cccc(Br)c1C(=O)O","InChI=1S/C8H7BrO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)","pKa1",2.71,20,"C=0.001, 1% ethanol","E3bg","Uncertain","P23",,,"benzoic acid, 2-bromo-6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4163","Cc1c(Br)cccc1C(=O)O","InChI=1S/C8H7BrO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)","pKa1",3.36,20,"C=0.001, 1% ethanol","E3bg","Approximate","P22",,,"benzoic acid, 3-bromo-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4164","Cc1ccc(C(=O)O)cc1Br","InChI=1S/C8H7BrO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)","pKa1",3.96,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24",,,"benzoic acid, 3-bromo-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4165","Cc1ccc(Br)cc1C(=O)O","InChI=1S/C8H7BrO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)","pKa1",3.58,20,"C=0.001, 1% ethanol","E3bg","Approximate","P22",,,"benzoic acid, 3-bromo-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant4166","Cc1cc(Br)ccc1C(=O)O","InChI=1S/C8H7BrO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)","pKa1",3.77,20,"C=0.001, 1% ethanol","E3bg","Approximate","P23",,,"benzoic acid, 4-bromo-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4167","Cc1cc(C(=O)O)ccc1Br","InChI=1S/C8H7BrO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)","pKa1",4.03,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P26",,,"benzoic acid, 4-bromo-3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4168","Cc1ccc(=O)c(O)c(Br)c1","InChI=1S/C8H7BrO2/c1-5-2-3-7(10)8(11)6(9)4-5/h2-4H,1H3,(H,10,11)","pKa1",6.41,25,,"E3bg","Uncertain","Y15",,,"2,4,6-Cycloheptatrien-1-one, 3-bromo-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4169","Cc1ccc(Br)c(O)c(=O)c1","InChI=1S/C8H7BrO2/c1-5-2-3-6(9)8(11)7(10)4-5/h2-4H,1H3,(H,10,11)","pKa1",6.3,25,,"E3bg","Uncertain","Y15",,,"2,4,6-Cycloheptatrien-1-one, 3-bromo-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4170","Cc1cc(=O)c(O)ccc1Br","InChI=1S/C8H7BrO2/c1-5-4-8(11)7(10)3-2-6(5)9/h2-4H,1H3,(H,10,11)","pKa1",6.6,25,,"E3bg","Uncertain","Y15",,,"2,4,6-Cycloheptatrien-1-one, 4-bromo-7-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4171","Cc1cccc(C(=O)O)c1I","InChI=1S/C8H7IO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)","pKa1",2.92,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P27",,,"benzoic acid, 2-iodo-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant4172","Cc1ccc(C(=O)O)c(I)c1","InChI=1S/C8H7IO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)","pKa1",3.2,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P25",,,"benzoic acid, 2-iodo-4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4173","Cc1ccc(I)c(C(=O)O)c1","InChI=1S/C8H7IO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)","pKa1",2.95,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P27",,,"benzoic acid, 2-iodo-5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4174","Cc1cccc(I)c1C(=O)O","InChI=1S/C8H7IO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)","pKa1",2.7,20,"C=0.001, 1% ethanol","E3bg","Uncertain","P23",,,"benzoic acid, 2-iodo-6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4175","Cc1c(I)cccc1C(=O)O","InChI=1S/C8H7IO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)","pKa1",3.26,20,"C, 0.001, 1% ethanol","E3bg","Approximate","P22",,,"benzoic acid, 3-iodo-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4176","Cc1ccc(I)cc1C(=O)O","InChI=1S/C8H7IO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)","pKa1",3.62,20,"C=0.001, 1% ethanol","E3bg","Approximate","P22",,,"benzoic acid, 5-iodo-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4177","Cc1cc(I)ccc1C(=O)O","InChI=1S/C8H7IO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)","pKa1",3.79,20,"C=0.001, 1% ethanol","E3bg","Approximate","P23",,,"benzoic acid, 4-iodo-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4178","O=C(O)Cc1cccc(F)c1","InChI=1S/C8H7FO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",4.13,25,,"C2/R1a/R1b","Approximate","F18",,,"acetic acid, 2-(3-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4178","O=C(O)Cc1cccc(F)c1","InChI=1S/C8H7FO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.927,25,"P=1000 (bar)","C2/R1a/R1b","Approximate","F18",,,"acetic acid, 2-(3-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant","1000 (bar)","A",, +"serjeant4178","O=C(O)Cc1cccc(F)c1","InChI=1S/C8H7FO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.754,25,"P=2000 (bar)","C2/R1a/R1b","Approximate","F18",,,"acetic acid, 2-(3-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant","2000 (bar)","A",, +"serjeant4178","O=C(O)Cc1cccc(F)c1","InChI=1S/C8H7FO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.603,25,"P=3000 (bar)","C2/R1a/R1b","Approximate","F18",,,"acetic acid, 2-(3-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant","3000 (bar)","A",, +"serjeant4179","O=C(O)Cc1ccc(F)cc1","InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",4.218,25,,"C2/R1a/R1b","Reliable","F18",,,"acetic acid, 2-(4-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4179","O=C(O)Cc1ccc(F)cc1","InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",4.007,25,"P=1000 (bar)","C2/R1a/R1b","Reliable","F18",,,"acetic acid, 2-(4-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant","1000 (bar)","A",, +"serjeant4179","O=C(O)Cc1ccc(F)cc1","InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.829,25,"P=2000 (bar)","C2/R1a/R1b","Reliable","F18",,,"acetic acid, 2-(4-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant","2000 (bar)","A",, +"serjeant4179","O=C(O)Cc1ccc(F)cc1","InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.676,25,"P=3000 (bar)","C2/R1a/R1b","Reliable","F18",,,"acetic acid, 2-(4-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant","3000 (bar)","A",, +"serjeant4180","O=[N+]([O-])C=Cc1cccc(O)c1","InChI=1S/C8H7NO3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H","pKa1",9.1,25,"C=0.0006-0.0012, mixed constant","E3bg and O5","Approximate","S115",,,"phenol, 3-(2-nitrovinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4181","O=[N+]([O-])C=Cc1ccc(O)cc1","InChI=1S/C8H7NO3/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-6,10H","pKa1",7.98,25,"C=0.0006-0.0012, mixed constant","E3bg and O5","Approximate","S115",,,"phenol, 4-(2-nitrovinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4182","O=C(O)COc1ccccc1Cl","InChI=1S/C8H7ClO3/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",2.96,20,"I=0.005","E3bg","Approximate","P60","Value in mixed solvent is also given",,"acetic acid, 2-(2-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4182","O=C(O)COc1ccccc1Cl","InChI=1S/C8H7ClO3/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",2.96,20,"I=0.001","O5","Approximate","P60","Value in mixed solvent is also given",,"acetic acid, 2-(2-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4183","O=C(O)COc1cccc(Cl)c1","InChI=1S/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",2.97,20,"I=0.005","E3bg","Approximate","P60","Value in mixed solvent is also given",,"acetic acid, 2-(3-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4183","O=C(O)COc1cccc(Cl)c1","InChI=1S/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",2.97,20,"I=0.001","O5","Approximate","P60","Value in mixed solvent is also given",,"acetic acid, 2-(3-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4183","O=C(O)COc1cccc(Cl)c1","InChI=1S/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.04,25,"I=0.001","E3ag","Approximate","H48","Value in mixed solvent is also given",,"acetic acid, 2-(3-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4184","O=C(O)COc1ccc(Cl)cc1","InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.009,25,"C=0.0006-0.0028","C2, R1c","Reliable","M58",,,"acetic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4184","O=C(O)COc1ccc(Cl)cc1","InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",2.99,20,"I=0.005","E3bg","Approximate","P60","Value in mixed solvent is also given",,"acetic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4184","O=C(O)COc1ccc(Cl)cc1","InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3,20,"I=0.001","O5","Approximate","P60","Value in mixed solvent is also given",,"acetic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","20 (assumed)", +"serjeant4184","O=C(O)COc1ccc(Cl)cc1","InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3,20,"I=0.0005","E3bg","Approximate","P31",,,"acetic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4184","O=C(O)COc1ccc(Cl)cc1","InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",2.91,20,"I=1.0(KNO3)","E3bg","Approximate","P31",,,"acetic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4185","O=C(O)C(O)c1ccccc1Cl","InChI=1S/C8H7ClO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)","pKa1",3.31,25,"C=0.01, mixed constant","E3bg","Uncertain","K36",,,"acetic acid, 2-(2-chlorophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4186","O=C(O)C(O)c1ccc(Cl)cc1","InChI=1S/C8H7ClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)","pKa1",3.15,25,"C=0.01, mixed constant","E3bg","Uncertain","K36",,,"acetic acid, 2-(4-chlorophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4187","O=C(CCl)c1ccc(O)c(O)c1","InChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2","pKa1",7.45,25,"C=0.00015, I=0.1(KCl)","O5, E3bg","Approximate","M70",,,"acetophenone, α-chloro-3,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4187","O=C(CCl)c1ccc(O)c(O)c1","InChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2","pKa2",11.54,25,"C=0.00015, I=0.1(KCl)","O5, E3bg","Approximate","M70",,,"acetophenone, α-chloro-3,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4188","COC(=O)c1ccc(O)c(Cl)c1","InChI=1S/C8H7ClO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3","pKa1",6.73,25,"C=0.0001-0.0002, I=0.1, mixed constant","O5","Approximate","S76",,,"Methyl 3-chloro-4-hydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4189","O=C(O)COc1cccc(Br)c1","InChI=1S/C8H7BrO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.04,25,,"E3ag","Approximate","H48","Value in mixed solvent is also given",,"acetic acid, 2-(3-bromophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4190","O=C(O)C(O)c1ccccc1Br","InChI=1S/C8H7BrO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)","pKa1",3.32,25,"C=0.01, mixed constant","E3bg","Uncertain","K36",,,"acetic acid, 2-(2-bromophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4191","O=C(O)C(O)c1ccc(Br)cc1","InChI=1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)","pKa1",3.06,18,"C=0.01, I=0.1","E3bg","Approximate","A45",,,"acetic acid, (4-bromophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4191","O=C(O)C(O)c1ccc(Br)cc1","InChI=1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)","pKa1",2.87,18,"I=1.0, mixed constant","E3bg","Approximate","A45",,,"acetic acid, (4-bromophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","18 (assumed)", +"serjeant4191","O=C(O)C(O)c1ccc(Br)cc1","InChI=1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)","pKa1",3.15,25,"C=0.01, mixed constant","E3bg","Approximate","K36",,,"acetic acid, (4-bromophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4192","O=C(O)C(O)c1ccc(I)cc1","InChI=1S/C8H7IO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)","pKa1",3.14,25,"C=0.01, mixed constant","E3bg","Approximate","K36",,,"acetic acid, 2-hydroxy-2-(4-iodophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4193","O=C1Cc2ccccc2I(O)O1","InChI=1S/C8H7IO3/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-4,11H,5H2","pKa1",7.54,23,"Mixed constant","O5","Very uncertain","W42",,,"1H-1,2-Benziodoxin-3(4H)-one, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","23+3", +"serjeant4194","O=C(O)C(O)c1ccccc1F","InChI=1S/C8H7FO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)","pKa1",3.3,25,"C=0.01, mixed constant","E3bg","Approximate","K36",,,"acetic acid, 2-(2-fluorophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4195","O=C(O)C(O)c1ccc(F)cc1","InChI=1S/C8H7FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)","pKa1",3.19,25,"C=0.01, mixed constant","E3bg","Uncertain","K36",,,"acetic acid, 2-(4-fluorophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4196","O=P(O)(O)C#Cc1ccccc1","InChI=1S/C8H7O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,9,10,11)","pKa1",1.14,"not_stated","Probably mixed constants","E3(?)",,"M51",,,"2-Phenylethynylphosphonic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4196","O=P(O)(O)C#Cc1ccccc1","InChI=1S/C8H7O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,9,10,11)","pKa2",6.3,"not_stated","Probably mixed constants","E3(?)",,"M51",,,"2-Phenylethynylphosphonic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4197","O=C(O)Cc1cccc([N+](=O)[O-])c1","InChI=1S/C8H7NO4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11)","pKa1",3.97,25,"Values in mixed solvents also given","E3ag","Approximate","H49",,,"acetic acid, 2-(3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4198","O=C(O)Cc1ccc([N+](=O)[O-])cc1","InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)","pKa1",3.924,25,"2-10% ethanol, extrapolated","C2, R1a/b","Approximate","F18",,,"acetic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2-10% ethanol" +"serjeant4198","O=C(O)Cc1ccc([N+](=O)[O-])cc1","InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)","pKa1",3.89,25,"2-10% ethanol, extrapolated","E3ag","Uncertain","H49","Values in mixed solvents are also given",,"acetic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2-10% ethanol" +"serjeant4198","O=C(O)Cc1ccc([N+](=O)[O-])cc1","InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)","pKa1",3.74,25,"2-10% ethanol, extrapolated + +P=1000 (bar)","C2, R1a/b","Approximate","F18",,,"acetic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant","1000 (bar)","A",,"2-10% ethanol" +"serjeant4198","O=C(O)Cc1ccc([N+](=O)[O-])cc1","InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)","pKa1",3.58,25,"2-10% ethanol, extrapolated + +P=2000 (bar)","C2, R1a/b","Approximate","F18",,,"acetic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant","2000 (bar)","A",,"2-10% ethanol" +"serjeant4198","O=C(O)Cc1ccc([N+](=O)[O-])cc1","InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)","pKa1",3.437,25,"2-10% ethanol, extrapolated + +P=3000 (bar)","C2, R1a/b","Approximate","F18",,,"acetic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant","3000 (bar)","A",,"2-10% ethanol" +"serjeant4199","CC(=O)c1cccc([N+](=O)[O-])c1O","InChI=1S/C8H7NO4/c1-5(10)6-3-2-4-7(8(6)11)9(12)13/h2-4,11H,1H3","pKa1",6.78,25,"C=0.0002","O5","Approximate","M19",,,"acetophenone, 2-hydroxy-3-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4199","CC(=O)c1cccc([N+](=O)[O-])c1O","InChI=1S/C8H7NO4/c1-5(10)6-3-2-4-7(8(6)11)9(12)13/h2-4,11H,1H3","pKa1",6.59,25,"I=0.1, mixed constant","O5","Approximate","M19",,,"acetophenone, 2-hydroxy-3-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A","25 (assumed)", +"serjeant4201","CC(=O)c1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C8H7NO4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3","pKa1",5.09,25,"C=0.0002, I=0.5, mixed constant","O5a","Approximate","R15",,,"acetophenone, 4-hydroxy-3-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4202","Cc1c(C(=O)O)cccc1[N+](=O)[O-]","InChI=1S/C8H7NO4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3,(H,10,11)","pKa1",2.98,20,"C=0.001, 1% ethanol","E3bg","Approximate","P22",,,"benzoic acid, 2-methyl-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4203","Cc1cc([N+](=O)[O-])ccc1C(=O)O","InChI=1S/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)","pKa1",2.95,20,"C=0.001, 1% ethanol","E3bg","Uncertain","P23",,,"benzoic acid, 2-methyl-4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4204","Cc1ccc([N+](=O)[O-])cc1C(=O)O","InChI=1S/C8H7NO4/c1-5-2-3-6(9(12)13)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)","pKa1",3.23,20,"C=0.001, 1% ethanol","E3bg","Approximate","P22",,,"benzoic acid, 2-methyl-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4205","Cc1cccc([N+](=O)[O-])c1C(=O)O","InChI=1S/C8H7NO4/c1-5-3-2-4-6(9(12)13)7(5)8(10)11/h2-4H,1H3,(H,10,11)","pKa1",2.4,20,"C=0.001, 1% ethanol","E3bg","Uncertain","P23",,,"benzoic acid, 2-methyl-6-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4206","Cc1cccc(C(=O)O)c1[N+](=O)[O-]","InChI=1S/C8H7NO4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3,(H,10,11)","pKa1",2.91,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P27",,,"benzoic acid, 3-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4207","Cc1cc(C(=O)O)ccc1[N+](=O)[O-]","InChI=1S/C8H7NO4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H,10,11)","pKa1",3.65,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P26",,,"benzoic acid, 3-methyl-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4208","Cc1ccc([N+](=O)[O-])c(C(=O)O)c1","InChI=1S/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)","pKa1",2.55,20,"C=0.001, 1% ethanol","E3bg","Uncertain","P24, P27",,,"benzoic acid, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4209","Cc1ccc(C(=O)O)c([N+](=O)[O-])c1","InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)","pKa1",2.68,20,"C=0.001, 1% ethanol","E3bg","Uncertain","P24, P25",,,"benzoic acid, 4-methyl-2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4210","Cc1ccc(C(=O)O)cc1[N+](=O)[O-]","InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)","pKa1",3.62,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24",,,"benzoic acid, 4-methyl-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4211","COC(=O)c1ccnc(C(=O)O)c1","InChI=1S/C8H7NO4/c1-13-8(12)5-2-3-9-6(4-5)7(10)11/h2-4H,1H3,(H,10,11)","pKa1",3.71,25,,"E3bg","Uncertain","O19",,,"2-Pyridinecarboxylic acid, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4212","COC(=O)c1ccc(C(=O)O)nc1","InChI=1S/C8H7NO4/c1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-4H,1H3,(H,10,11)","pKa1",3.62,25,,"E3bg","Uncertain","O19",,,"2-Pyridinecarboxylic acid, 5-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4213","COC(=O)c1cccc(C(=O)O)n1","InChI=1S/C8H7NO4/c1-13-8(12)6-4-2-3-5(9-6)7(10)11/h2-4H,1H3,(H,10,11)","pKa1",2.65,25,,"E3bg","Uncertain","O19",,,"2-Pyridinecarboxylic acid, 6-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4214","O=C(O)COc1cccc([N+](=O)[O-])c1","InChI=1S/C8H7NO5/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)","pKa1",2.91,25,,"E3ag","Approximate","H48","Value in mixed solvent is also given",,"acetic acid, 2-(3-nitrophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4215","O=C(O)COc1ccc([N+](=O)[O-])cc1","InChI=1S/C8H7NO5/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)","pKa1",2.81,25,,"E3ag","Approximate","H48","Value in mixed solvent is also given",,"acetic acid, 2-(4-nitrophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4216","COc1cc([N+](=O)[O-])cc(C=O)c1O","InChI=1S/C8H7NO5/c1-14-7-3-6(9(12)13)2-5(4-10)8(7)11/h2-4,11H,1H3","pKa1",4.77,25,,"O5","Approximate","L50",,,"benzaldehyde, 2-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4217","COc1cc(C=O)cc([N+](=O)[O-])c1O","InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3","pKa1",4.2,25,,"O5","Approximate","L50",,,"benzaldehyde, 4-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4218","COc1cc([N+](=O)[O-])ccc1C(=O)O","InChI=1S/C8H7NO5/c1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)","pKa1",3.11,,"Conditions not stated","E3bg","Uncertain","V3",,,"benzoic acid, 2-methoxy-4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4219","COC(=O)c1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C8H7NO5/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5/h2-4,10H,1H3","pKa1",6.15,25,"C=0.00001-0.0001, I=0.1, mixed constant","O5","Approximate","H11",,,"Methyl 3-hydroxy-4-nitrobenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4220","COC(=O)c1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C8H7NO5/c1-14-8(11)5-2-3-7(10)6(4-5)9(12)13/h2-4,10H,1H3","pKa1",5.4,25,"C=0.0002, I=0.5, mixed constant","O5","Approximate","R15",,,"Methyl 4-hydroxy-3-nitrobenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4221","COc1cc([N+](=O)[O-])cc(C(=O)O)c1O","InChI=1S/C8H7NO6/c1-15-6-3-4(9(13)14)2-5(7(6)10)8(11)12/h2-3,10H,1H3,(H,11,12)","pKa1",2.58,25,"Extrapolated from data obtained in ethanol-water","E3bg and O5","Uncertain","L50",,,"benzoic acid, 2-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",," ethanol-water" +"serjeant4221","COc1cc([N+](=O)[O-])cc(C(=O)O)c1O","InChI=1S/C8H7NO6/c1-15-6-3-4(9(13)14)2-5(7(6)10)8(11)12/h2-3,10H,1H3,(H,11,12)","pKa2",10.3,25,"Extrapolated from data obtained in ethanol-water","E3bg and O5","Uncertain","L50",,,"benzoic acid, 2-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",," ethanol-water" +"serjeant4222","COc1cc(C(=O)O)cc([N+](=O)[O-])c1O","InChI=1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)","pKa1",4.12,25,"C=0.0004-0.01","C2","Approximate","L50",,,"benzoic acid, 4-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4222","COc1cc(C(=O)O)cc([N+](=O)[O-])c1O","InChI=1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)","pKa2",6,25,"C=0.0004-0.01","E3bg/O5","Uncertain","L50",,,"benzoic acid, 4-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant4223","O=[N+]([O-])c1ccccc1CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C8H7N3O6/c12-9(13)7-4-2-1-3-6(7)5-8(10(14)15)11(16)17/h1-4,8H,5H2","pKa1",3.89,20,,"O5","Approximate","T58a",,,"ethane, 1,1-dinitro-2-(2-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4224","O=[N+]([O-])c1cccc(CC([N+](=O)[O-])[N+](=O)[O-])c1","InChI=1S/C8H7N3O6/c12-9(13)7-3-1-2-6(4-7)5-8(10(14)15)11(16)17/h1-4,8H,5H2","pKa1",3.77,20,,"O5","Approximate","T58a",,,"ethane, 1,1-dinitro-2-(3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4225","CCOC(=O)c1cc(=O)c(O)c([N+](=O)[O-])o1","InChI=1S/C8H7NO7/c1-2-15-8(12)5-3-4(10)6(11)7(16-5)9(13)14/h3,11H,2H2,1H3","pKa1",2.36,25,"Mixed constant","E3bg","Uncertain","E9",,,"Ethyl 5-hydroxy-6-nitro-4-oxo-4H-pyran-2-carboxylate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"4H-pyran-2-carboxylic acid ethyl ester, 5-hydroxy-6-nitro-4-oxo","serjeant",,"A",, +"serjeant4226","CC(=O)OCc1cc(=O)c(O)c([N+](=O)[O-])o1","InChI=1S/C8H7NO7/c1-4(10)15-3-5-2-6(11)7(12)8(16-5)9(13)14/h2,12H,3H2,1H3","pKa1",2.6,25,"Mixed constant","E3bg","Uncertain","E9",,,"(5-Hydroxy-6-nitro-4-oxo-4H-pyran-2-yl)methyl acetate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4227","Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]","InChI=1S/C8H7N3O7/c1-3-5(9(13)14)4(2)7(11(17)18)8(12)6(3)10(15)16/h12H,1-2H3","pKa1",1.38,25,"C=0.00012","O5","Approximate","D18",," Other value in M100","phenol, 3,5-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4227","Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]","InChI=1S/C8H7N3O7/c1-3-5(9(13)14)4(2)7(11(17)18)8(12)6(3)10(15)16/h12H,1-2H3","pKa1",1.57,"not_stated","C=0.003, I=0.5(NaClO4), mixed constant(?)","O5","Uncertain","P16",," Other value in M100","phenol, 3,5-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4228","CCc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]","InChI=1S/C8H7N3O7/c1-2-4-5(9(13)14)3-6(10(15)16)8(12)7(4)11(17)18/h3,12H,2H2,1H3","pKa1",1,"not_stated","C=0.003, I=0.5(NaClO4)","O5","Uncertain","P16",," Other value in M100","phenol, 3-ethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4229","Cc1nc2cnc(=O)[nH]c2nc1C","InChI=1S/C8H8N4O/c1-4-5(2)11-7-6(10-4)3-9-8(13)12-7/h3H,1-2H3,(H,9,11,12,13)","pKa1(anhydrous)",7.95,20,"""Anhydrous"" species","E3bg","Approximate","I5",,,"pteridin-2(1H)-one, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4229","Cc1nc2cnc(=O)[nH]c2nc1C","InChI=1S/C8H8N4O/c1-4-5(2)11-7-6(10-4)3-9-8(13)12-7/h3H,1-2H3,(H,9,11,12,13)","pKa1(eq)",9.8,20,"Equilibrium pK partial covalent hydration","E3bg","Approximate","I5",,,"pteridin-2(1H)-one, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4229","Cc1nc2cnc(=O)[nH]c2nc1C","InChI=1S/C8H8N4O/c1-4-5(2)11-7-6(10-4)3-9-8(13)12-7/h3H,1-2H3,(H,9,11,12,13)","pKa1(hydrate)",11.15,20,"Covalently hydrated species","E3bg","Uncertain","I5",,,"pteridin-2(1H)-one, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4230","Cc1nc2[nH]cnc(=O)c2nc1C","InChI=1S/C8H8N4O/c1-4-5(2)12-7-6(11-4)8(13)10-3-9-7/h3H,1-2H3,(H,9,10,12,13)","pKa1",8.39,20,"C=0.005","E3bg","Approximate","A24",,,"pteridin-4(1H)-one, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4231","Cc1cc(O)c(Cl)c(C)c1Cl","InChI=1S/C8H8Cl2O/c1-4-3-6(11)8(10)5(2)7(4)9/h3,11H,1-2H3","pKa1",8.28,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol","O5","Approximate","S124",,,"phenol, 2,4-dichloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4232","Cc1cc(Cl)c(C)c(Cl)c1O","InChI=1S/C8H8Cl2O/c1-4-3-6(9)5(2)7(10)8(4)11/h3,11H,1-2H3","pKa1",8.37,20,"C=0.0001-0.00001, I=0.1(NaClO4). 1% ethanol","O5","Approximate","S124",,,"phenol, 2,4-dichloro-3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant4233","Cc1c(Cl)cc(Cl)c(O)c1C","InChI=1S/C8H8Cl2O/c1-4-5(2)8(11)7(10)3-6(4)9/h3,11H,1-2H3","pKa1",8.45,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol","O5","Approximate","S124",,,"phenol, 2,4-dichloro-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant4234","Cc1cc(Cl)c(O)c(Cl)c1C","InChI=1S/C8H8Cl2O/c1-4-3-6(9)8(11)7(10)5(4)2/h3,11H,1-2H3","pKa1",7.59,20,"C=0.0001-0.00001, I=0.1(NaClO4). 1% ethanol","O5","Approximate","S124",,,"phenol, 2,6-dichloro-3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant4235","Cc1nc2cnc(=O)[nH]c2n(C)c1=O","InChI=1S/C8H8N4O2/c1-4-7(13)12(2)6-5(10-4)3-9-8(14)11-6/h3H,1-2H3,(H,9,11,14)","pKa1",7.41,20,"C=0.0004 in 0.01M buffer","O5","Approximate","J4",,,"pteridine-2,7(1H,8H)-dione, 6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4236","Cc1nc2c(=O)nc[nH]c2n(C)c1=O","InChI=1S/C8H8N4O2/c1-4-8(14)12(2)6-5(11-4)7(13)10-3-9-6/h3H,1-2H3,(H,9,10,13)","pKa1",7.81,20,"C=0.00004 in 0.01M buffer","O5","Approximate","J4",,,"pteridine-4,7(1H,8H)-dione, 6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4237","O=C(O)Cc1ccccc1S","InChI=1S/C8H8O2S/c9-8(10)5-6-3-1-2-4-7(6)11/h1-4,11H,5H2,(H,9,10)","pKa1",4.28,,"Conditions not stated","E3bg","Uncertain","P11",,,"acetic acid, 2-(2-mercaptophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4237","O=C(O)Cc1ccccc1S","InChI=1S/C8H8O2S/c9-8(10)5-6-3-1-2-4-7(6)11/h1-4,11H,5H2,(H,9,10)","pKa2",7.67,,"Conditions not stated","E3bg","Uncertain","P11",,,"acetic acid, 2-(2-mercaptophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4238","O=C(O)CSc1ccccc1","InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",3.568,25,"C=0.01 values in mixed solvents are also given","E3bg","Approximate","P12",,,"acetic acid, 2-phenylthio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4238","O=C(O)CSc1ccccc1","InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",3.37,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","S133",,,"acetic acid, 2-phenylthio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4238","O=C(O)CSc1ccccc1","InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",3.38,20,"C=0.001, I=0.11(KCl), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-phenylthio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4239","CC(=O)Sc1ccc(O)cc1","InChI=1S/C8H8O2S/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3","pKa1",8.88,25,,"E3ag","Approximate","B104",,,"S-4-Hydroxyphenyl ethanethioate","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4240","COC(=O)c1ccc(S)cc1","InChI=1S/C8H8O2S/c1-10-8(9)6-2-4-7(11)5-3-6/h2-5,11H,1H3","pKa1",5.33,25,"m=0.0001, I<0.15","O5a","Reliable","D28",,,"Methyl 4-mercaptobenzoate","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4241","O=C(O)C[Se]c1ccccc1","InChI=1S/C8H8O2Se/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",3.75,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-phenylseleno-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4242","CC(=O)CC(=O)c1ccc[se]1","InChI=1S/C8H8O2Se/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3","pKa1",8.55,25,"I=0.1(NaClO4), mixed constant","O5","Uncertain","Z15",,,"1,3-Butanedione, 1-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4242","CC(=O)CC(=O)c1ccc[se]1","InChI=1S/C8H8O2Se/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3","pKa1",8.38,25,"I=0.1(NaClO4)","E",,"E7",,,"1,3-Butanedione, 1-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","room temp. ", +"serjeant4243","O=[N+]([O-])CC(=NO)c1ccccc1","InChI=1S/C8H8N2O3/c11-9-8(6-10(12)13)7-4-2-1-3-5-7/h1-5,11H,6H2","pKa1",6.6,,"Conditions not stated","O5","Uncertain","D36",,,"acetophenone oxime, α-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4243","O=[N+]([O-])CC(=NO)c1ccccc1","InChI=1S/C8H8N2O3/c11-9-8(6-10(12)13)7-4-2-1-3-5-7/h1-5,11H,6H2","pKa2",10.6,,"Conditions not stated","O5","Uncertain","D36",,,"acetophenone oxime, α-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4245","O=C(O)CC1NC(=O)Nc2nccnc21","InChI=1S/C8H8N4O3/c13-5(14)3-4-6-7(10-2-1-9-6)12-8(15)11-4/h1-2,4H,3H2,(H,13,14)(H2,10,11,12,15)","pKa1",4.14,20,"C=0.005","E3bg","Approximate","A27",,,"acetic acid, 2-(1,2,3,4-tetrahydro-2-oxo-4-pteridinyl)-","['manual_inconsistent']",1,"Pteridine, 4-carboxymethyl-3,4-dihydro-2-hydroxy","serjeant",,"A",, +"serjeant4246","Cn1c(=O)c2[nH]c(=O)cnc2n(C)c1=O","InChI=1S/C8H8N4O3/c1-11-6-5(10-4(13)3-9-6)7(14)12(2)8(11)15/h3H,1-2H3,(H,10,13)","pKa1",5.83,20,,"E3bg","Approximate","P43",,,"pteridine-2,4,6(1H,3H,5H)-trione, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4247","Cc1nc2c([nH]c1=O)c(=O)[nH]c(=O)n2C","InChI=1S/C8H8N4O3/c1-3-6(13)10-4-5(9-3)12(2)8(15)11-7(4)14/h1-2H3,(H,10,13)(H,11,14,15)","pKa1",6.52,20,,"E3bg","Approximate","P43",,,"pteridine-2,4,6(1H,3H,5H)-trione, 1,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4247","Cc1nc2c([nH]c1=O)c(=O)[nH]c(=O)n2C","InChI=1S/C8H8N4O3/c1-3-6(13)10-4-5(9-3)12(2)8(15)11-7(4)14/h1-2H3,(H,10,13)(H,11,14,15)","pKa2",10.25,20,,"E3bg","Approximate","P43",,,"pteridine-2,4,6(1H,3H,5H)-trione, 1,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4248","Cc1nc2[nH]c(=O)n(C)c(=O)c2[nH]c1=O","InChI=1S/C8H8N4O3/c1-3-6(13)10-4-5(9-3)11-8(15)12(2)7(4)14/h1-2H3,(H,10,13)(H,9,11,15)","pKa1",6.85,20,,"E3bg","Approximate","P43",,,"pteridine-2,4,6(1H,3H,5H)-trione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4248","Cc1nc2[nH]c(=O)n(C)c(=O)c2[nH]c1=O","InChI=1S/C8H8N4O3/c1-3-6(13)10-4-5(9-3)11-8(15)12(2)7(4)14/h1-2H3,(H,10,13)(H,9,11,15)","pKa2",9.9,20,,"E3bg","Approximate","P43",,,"pteridine-2,4,6(1H,3H,5H)-trione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4250","Cc1nc2c(=O)n(C)c(=O)[nH]c2[nH]c1=O","InChI=1S/C8H8N4O3/c1-3-6(13)10-5-4(9-3)7(14)12(2)8(15)11-5/h1-2H3,(H2,10,11,13,15)","pKa1",4.17,20,,"E3bg","Approximate","P42",,,"pteridine-2,4,7(1H,3H,8H)-trione, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4250","Cc1nc2c(=O)n(C)c(=O)[nH]c2[nH]c1=O","InChI=1S/C8H8N4O3/c1-3-6(13)10-5-4(9-3)7(14)12(2)8(15)11-5/h1-2H3,(H2,10,11,13,15)","pKa2",10.42,20,,"E3bg","Approximate","P42",,,"pteridine-2,4,7(1H,3H,8H)-trione, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4251","Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C)c1=O","InChI=1S/C8H8N4O3/c1-3-7(14)12(2)5-4(9-3)6(13)11-8(15)10-5/h1-2H3,(H2,10,11,13,15)","pKa1",4.26,20,,"E3bg","Approximate","P54",,,"pteridine-2,4,7(1H,3H,8H)-trione, 6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4251","Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C)c1=O","InChI=1S/C8H8N4O3/c1-3-7(14)12(2)5-4(9-3)6(13)11-8(15)10-5/h1-2H3,(H2,10,11,13,15)","pKa2",13.2,20,,"O6","Uncertain","P54",,,"pteridine-2,4,7(1H,3H,8H)-trione, 6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4252","Cn1c(=O)c2c(=O)cn[nH]c2n(C)c1=O","InChI=1S/C8H8N4O3/c1-11-6-5(4(13)3-9-10-6)7(14)12(2)8(11)15/h3H,1-2H3,(H,10,13)","pKa1",8.51,20,"C=0.001","E3bg","Approximate","P50",,,"pyrimidino[4,5-c]pyridazine-4,5,7(1H,6H,8H)-trione, 6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4253","CC(=O)c1ccc(CC(=O)O)s1","InChI=1S/C8H8O3S/c1-5(9)7-3-2-6(12-7)4-8(10)11/h2-3H,4H2,1H3,(H,10,11)","pKa1",3.76,25,,,,"I3",,,"acetic acid, 2-(5-acetyl-2-thienyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4254","O=C(O)CS(=O)c1ccccc1","InChI=1S/C8H8O3S/c9-8(10)6-12(11)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",2.732,25,"C=0.01","E3bg","Approximate","P12","Values in mixed solvents are also given",,"acetic acid, 2-phenylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4255","O=S1(=O)CCc2cc(O)ccc21","InChI=1S/C8H8O3S/c9-7-1-2-8-6(5-7)3-4-12(8,10)11/h1-2,5,9H,3-4H2","pKa1",7.81,25,"No details",,"Uncertain","C76",,,"benzo[b]thiophene-5-ol, 1,1-dioxide, 2,3-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4256","CC(=O)Nc1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C8H8N2O4/c1-5(11)9-6-2-3-7(10(13)14)8(12)4-6/h2-4,12H,1H3,(H,9,11)","pKa1",6.71,25,"C=0.00001-0.0001, I=0.1, mixed constant","O5","Approximate","H11",,,"acetamide, N-(3-hydroxy-4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4257","CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C8H8N2O4/c1-5(11)9-6-2-3-8(12)7(4-6)10(13)14/h2-4,12H,1H3,(H,9,11)","pKa1",6.78,25,"C=0.0002, I=0.5, mixed constant","O5","Approximate","R15",,,"acetamide, N-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4258","O=[N+]([O-])C(Cc1ccccc1)[N+](=O)[O-]","InChI=1S/C8H8N2O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2","pKa1",4.54,20,10,"O5","Approximate","T58a",,,"ethane, 1,1-dinitro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4259","COC(=O)Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C8H8N2O4/c1-14-8(11)9-6-2-4-7(5-3-6)10(12)13/h2-5H,1H3,(H,9,11)","pKa1",13,25,"I=1.0 (KCl)","O5","Uncertain","H26",,,"Methyl 4-nitroanilinomethanoate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Methyl carbamate, N-(4-nitrophenyl)","serjeant",,"A",, +"serjeant4260","O=C(O)CC1Nc2c([nH]cnc2=O)NC1=O","InChI=1S/C8H8N4O4/c13-4(14)1-3-7(15)12-6-5(11-3)8(16)10-2-9-6/h2-3,11H,1H2,(H,13,14)(H2,9,10,12,15,16)","pKa1",4.49,20,"C=0.002","E3bg","Uncertain","A22",,,"2-(1,4,5,6,7,8-hexahydro-4,7-dioxo-6-pteridinyl) Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4260","O=C(O)CC1Nc2c([nH]cnc2=O)NC1=O","InChI=1S/C8H8N4O4/c13-4(14)1-3-7(15)12-6-5(11-3)8(16)10-2-9-6/h2-3,11H,1H2,(H,13,14)(H2,9,10,12,15,16)","pKa2",8.59,20,"C=0.002","E3bg","Uncertain","A22",,,"2-(1,4,5,6,7,8-hexahydro-4,7-dioxo-6-pteridinyl) Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4262","Cn1c(=O)[nH]c2c([nH]c(=O)c(=O)n2C)c1=O","InChI=1S/C8H8N4O4/c1-11-4-3(9-5(13)7(11)15)6(14)12(2)8(16)10-4/h1-2H3,(H,9,13)(H,10,16)","pKa1",3.83,20,"C=0.001","E3bg","Approximate","P47",,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 3,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4263","O=C(O)CS(=O)(=O)c1ccccc1","InChI=1S/C8H8O4S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","pKa1",2.513,25,"C=0.01","E3bg","Approximate","P12","Values in mixed solvents are also given",,"acetic acid, 2-phenylsulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4264","Cc1ccc2c(c1)S(=O)(=O)CS2(=O)=O","InChI=1S/C8H8O4S2/c1-6-2-3-7-8(4-6)14(11,12)5-13(7,9)10/h2-4H,5H2,1H3","pKa1",12.63,25,"No details",,"Uncertain","C76",,,"1,3-Dithiaindan, 1,1,3,3-tetroxide, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4265","CCc1c[n+]([O-])c(C(=O)O)cc1[N+](=O)[O-]","InChI=1S/C8H8N2O5/c1-2-5-4-9(13)7(8(11)12)3-6(5)10(14)15/h3-4H,2H2,1H3,(H,11,12)","pKa1",2.37,,"C=0.04 or 0.001 (?)","E",,"K51",,,"2-Pyridinecarboxylic acid, N-oxide, 5-ethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4266","Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O","InChI=1S/C8H8O6S/c1-4-2-5(15(12,13)14)3-6(7(4)9)8(10)11/h2-3,9H,1H3,(H,10,11)(H,12,13,14)","pKa2",2.78,25,"C=0.0001, I=0.10(NaClO4), mixed constants","O5","Approximate","C34",,,"benzoic acid, 2-hydroxy-3-methyl-5-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4266","Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O","InChI=1S/C8H8O6S/c1-4-2-5(15(12,13)14)3-6(7(4)9)8(10)11/h2-3,9H,1H3,(H,10,11)(H,12,13,14)","pKa3",13.08,25,"C=0.0001, I=0.10(NaClO4), mixed constants","O5","Approximate","C34",,,"benzoic acid, 2-hydroxy-3-methyl-5-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4266","Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O","InChI=1S/C8H8O6S/c1-4-2-5(15(12,13)14)3-6(7(4)9)8(10)11/h2-3,9H,1H3,(H,10,11)(H,12,13,14)","pKa2",2.55,25,"C=0.0001, I=0.10(NaClO4), mixed constants","O5","Approximate","C34",,,"benzoic acid, 2-hydroxy-3-methyl-5-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant4266","Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O","InChI=1S/C8H8O6S/c1-4-2-5(15(12,13)14)3-6(7(4)9)8(10)11/h2-3,9H,1H3,(H,10,11)(H,12,13,14)","pKa3",12.74,25,"C=0.0001, I=0.10(NaClO4), mixed constants","O5","Approximate","C34",,,"benzoic acid, 2-hydroxy-3-methyl-5-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant4267","C/C(=N\O)c1ccccc1","InChI=1S/C8H9NO/c1-7(9-10)8-5-3-2-4-6-8/h2-6,10H,1H3/b9-7+","pKa1",11.35,,,"O5",,"C6",,,"Acetophenone oxime","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4268","CN(C)c1nc(=O)c2nccnc2[nH]1","InChI=1S/C8H9N5O/c1-13(2)8-11-6-5(7(14)12-8)9-3-4-10-6/h3-4H,1-2H3,(H,10,11,12,14)","pKaH1",2.26,20,,"E3bg/O5","Uncertain","P52",,,"pteridin-4(1H)-one, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4268","CN(C)c1nc(=O)c2nccnc2[nH]1","InChI=1S/C8H9N5O/c1-13(2)8-11-6-5(7(14)12-8)9-3-4-10-6/h3-4H,1-2H3,(H,10,11,12,14)","pKa1",7.81,20,,"E3bg/O5","Approximate","P52",,,"pteridin-4(1H)-one, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4269","CCNc1ncc2ncc(=O)nc-2[nH]1","InChI=1S/C8H9N5O/c1-2-9-8-11-3-5-7(13-8)12-6(14)4-10-5/h3-4H,2H2,1H3,(H2,9,11,12,13,14)","pKa1",7.5,,"Conditions not stated",,"Uncertain","P58",,,"pteridin-7(1H)-one, 2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4270","Cc1cc(O)c(Cl)cc1C","InChI=1S/C8H9ClO/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,1-2H3","pKa1",8.89,20,"C=0.0001-0.00001, I=0.1(NaClO4). 1% ethanol","O5","Approximate","S124",,,"phenol, 2-chloro-4,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4271","Cc1c(O)ccc(Cl)c1C","InChI=1S/C8H9ClO/c1-5-6(2)8(10)4-3-7(5)9/h3-4,10H,1-2H3","pKa1",9.91,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol","O5","Approximate","S124",,,"phenol, 4-chloro-2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4272","Cc1cc(Cl)c(C)cc1O","InChI=1S/C8H9ClO/c1-5-4-8(10)6(2)3-7(5)9/h3-4,10H,1-2H3","pKa1",9.89,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol","O5","Approximate","S124",,,"phenol, 4-chloro-2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4273","Cc1cc(O)cc(C)c1Cl","InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3","pKa1",9.702,25,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4273","Cc1cc(O)cc(C)c1Cl","InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3","pKa1",9.71,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol","O5","Approximate","S124",,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4273","Cc1cc(O)cc(C)c1Cl","InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3","pKa1",10.006,5,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4273","Cc1cc(O)cc(C)c1Cl","InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3","pKa1",9.929,10,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4273","Cc1cc(O)cc(C)c1Cl","InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3","pKa1",9.851,15,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4273","Cc1cc(O)cc(C)c1Cl","InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3","pKa1",9.778,20,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4273","Cc1cc(O)cc(C)c1Cl","InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3","pKa1",9.634,30,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4273","Cc1cc(O)cc(C)c1Cl","InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3","pKa1",9.569,35,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4273","Cc1cc(O)cc(C)c1Cl","InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3","pKa1",9.511,40,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4273","Cc1cc(O)cc(C)c1Cl","InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3","pKa1",9.459,45,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4273","Cc1cc(O)cc(C)c1Cl","InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3","pKa1",9.41,50,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4273","Cc1cc(O)cc(C)c1Cl","InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3","pKa1",9.361,55,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4273","Cc1cc(O)cc(C)c1Cl","InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3","pKa1",9.321,60,"m=0.00017","O5a","Reliable","B90","Thermodynamic quantities are derived from the results",,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4274","Cc1cc(Br)cc(C)c1O","InChI=1S/C8H9BrO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3","pKa1",9.81,25,"C=0.0013","E3bg","Approximate","F16",,,"phenol, 4-bromo-2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4275","Cc1cc(F)cc(C)c1O","InChI=1S/C8H9FO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3","pKa1",10.46,25,"C=0.0026","E3bg","Approximate","F16",,,"phenol, 4-fluoro-2,6-dimethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4276","CC(=O)Nc1cccc(O)c1","InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)","pKa1",9.59,25,"C=0.001","E3bg","Approximate","B155",,,"acetamide, N-(3-hydroxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4276","CC(=O)Nc1cccc(O)c1","InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)","pKa1",9.49,20,"C=0.005","E3bg","Approximate","A18",,,"acetamide, N-(3-hydroxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4277","O=C(O)CNc1ccccc1","InChI=1S/C8H9NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)","pK(COOH)",4.59,20,"C=0.025, mixed constant","E3d","Uncertain","H17",,,"acetic acid, anilino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Glycine, N-phenyl","serjeant",,"other",, +"serjeant4278","CC(=O)N(O)c1ccccc1","InChI=1S/C8H9NO2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,11H,1H3","pKa1",8.1,30,"C=0.001, I=0.1(NaClO4), concentration constant","E3bg","Approximate","D62",,,"acetohydroxamic acid, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4279","O=C(Cc1ccccc1)NO","InChI=1S/C8H9NO2/c10-8(9-11)6-7-4-2-1-3-5-7/h1-5,11H,6H2,(H,9,10)","pKa1",9.2,20,"C=0.01","E3d","Uncertain","W39",,,"acetohydroxamic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4281","Cc1ccc(C(=O)NO)cc1","InChI=1S/C8H9NO2/c1-6-2-4-7(5-3-6)8(10)9-11/h2-5,11H,1H3,(H,9,10)","pKa1",9.05,25,"C=0.01 (?) (Possible error in detail given)","E3bg","Approximate","A10",,,"benzohydroxamic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4281","Cc1ccc(C(=O)NO)cc1","InChI=1S/C8H9NO2/c1-6-2-4-7(5-3-6)8(10)9-11/h2-5,11H,1H3,(H,9,10)","pKa1",8.93,30.5,"I=0.1(KNO3), mixed constant","E3d","Uncertain","S137",,,"benzohydroxamic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4281","Cc1ccc(C(=O)NO)cc1","InChI=1S/C8H9NO2/c1-6-2-4-7(5-3-6)8(10)9-11/h2-5,11H,1H3,(H,9,10)","pKa1",8.93,"not_stated","C=0.04, I=0.1 (KCl)","E3bg","Uncertain","H2",,,"benzohydroxamic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4282","Cc1cccc(C(=O)O)c1N","InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)","pKa1",4.92,20,"C=0.001, 1% ethanol","E3bg","Approximate","P27",,,"benzoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4283","Cc1ccc(C(=O)O)c(N)c1","InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)","pKaH1",2.35,25,"C=0.00074, I=0.1(KCl), mixed constants","O5","Uncertain","L15",,,"benzoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant4283","Cc1ccc(C(=O)O)c(N)c1","InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)","pKa1",5.07,25,"C=0.00074, I=0.1(KCl), mixed constants","O5","Approximate","L15",,,"benzoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant4283","Cc1ccc(C(=O)O)c(N)c1","InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)","pKa1",5.04,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P25",,,"benzoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4284","Cc1ccc(N)c(C(=O)O)c1","InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)","pKaH1",2.48,25,"C=0.000041, I=0.1 (KCl), mixed constants","O5","Approximate","L15",,,"benzoic acid, 2-amino-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant4284","Cc1ccc(N)c(C(=O)O)c1","InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)","pKa1",5.13,25,"C=0.000041, I=0.1 (KCl), mixed constants","O5","Approximate","L15",,,"benzoic acid, 2-amino-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4284","Cc1ccc(N)c(C(=O)O)c1","InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)","pKa1",4.89,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P27",,,"benzoic acid, 2-amino-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4285","Cc1cccc(N)c1C(=O)O","InChI=1S/C8H9NO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)","pKa1",3.73,20,"C=0.001, 1% ethanol","E3bg","Approximate","P23",,,"benzoic acid, 2-amino-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4286","Cc1c(N)cccc1C(=O)O","InChI=1S/C8H9NO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,9H2,1H3,(H,10,11)","pKa1",3.94,20,"C=0.001, 1% ethanol","E3bg","Approximate","P22",,,"benzoic acid, 3-amino-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4287","Cc1ccc(C(=O)O)cc1N","InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11)","pKa1",4.49,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24",,,"benzoic acid, 3-amino-4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4288","Cc1ccc(N)cc1C(=O)O","InChI=1S/C8H9NO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)","pKa1",4.16,20,"C=0.001, 1% ethanol","E3bg","Approximate","P22",,,"benzoic acid, 3-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant4289","Cc1cc(N)ccc1C(=O)O","InChI=1S/C8H9NO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)","pKa1",5.17,20,"C=0.001, 1% ethanol","E3bg","Approximate","P23",,,"benzoic acid, 4-amino-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4290","Cc1cc(C(=O)O)ccc1N","InChI=1S/C8H9NO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,9H2,1H3,(H,10,11)","pKa1",4.81,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P26",,,"benzoic acid, 4-amino-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4291","Cc1cc(N=O)cc(C)c1O","InChI=1S/C8H9NO2/c1-5-3-7(9-11)4-6(2)8(5)10/h3-4,10H,1-2H3","pKa1",7.56,25,"C=0.0023","E3bg","Approximate","F16",,,"phenol, 2,6-dimethyl-4-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4292","Cc1cc(O)cc(C)c1N=O","InChI=1S/C8H9NO2/c1-5-3-7(10)4-6(2)8(5)9-11/h3-4,10H,1-2H3","pKa1",8.04,25,"C=0.04, mixed constant","E3bg","Uncertain","V8",,,"phenol, 3,5-dimethyl-4-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4293","CCc1ccc(C(=O)O)nc1","InChI=1S/C8H9NO2/c1-2-6-3-4-7(8(10)11)9-5-6/h3-5H,2H2,1H3,(H,10,11)","pKa1",5.94,,"C=0.04 or 0.001 (?)","E",,"K51",,,"2-Pyridinecarboxylic acid, 5-ethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4294","Cc1nc2c(=O)nc(N)[nH]c2n(C)c1=O","InChI=1S/C8H9N5O2/c1-3-7(15)13(2)5-4(10-3)6(14)12-8(9)11-5/h1-2H3,(H3,9,11,12,14)","pKa1",8.4,20,,"O5","Approximate","P57",,,"pteridine-4,7(1H,8H)-dione, 2-amino-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4295","Cc1nc2c(=O)n(C)c(N)nc2[nH]c1=O","InChI=1S/C8H9N5O2/c1-3-6(14)11-5-4(10-3)7(15)13(2)8(9)12-5/h1-2H3,(H3,9,11,12,14)","pKa1",8,20,,"O5","Approximate","P57",,,"pteridine-4,7(3H,8H)-dione, 2-amino-3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4296","COc1ccccc1C(=O)NO","InChI=1S/C8H9NO3/c1-12-7-5-3-2-4-6(7)8(10)9-11/h2-5,11H,1H3,(H,9,10)","pKa1",8.9,30,,"E3bg","Uncertain","S117",,,"benzohydroxamic acid, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4297","COc1ccc(C(=O)NO)cc1","InChI=1S/C8H9NO3/c1-12-7-4-2-6(3-5-7)8(10)9-11/h2-5,11H,1H3,(H,9,10)","pKa1",9.15,25,"C=0.01 (?) (Possible error in detail given)","E3bg","Approximate","A10",," Other values in H2 and W39","benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4297","COc1ccc(C(=O)NO)cc1","InChI=1S/C8H9NO3/c1-12-7-4-2-6(3-5-7)8(10)9-11/h2-5,11H,1H3,(H,9,10)","pKa1",8.91,30,"C=0.01, I=0.1(NaClO4), concentration constant","E3bg","Approximate","D62",," Other values in H2 and W39","benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4297","COc1ccc(C(=O)NO)cc1","InChI=1S/C8H9NO3/c1-12-7-4-2-6(3-5-7)8(10)9-11/h2-5,11H,1H3,(H,9,10)","pKa1",9.03,30.5,"C=0.0006, I=0.1(KNO3), mixed constant","E3d","Uncertain","S137",," Other values in H2 and W39","benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4297","COc1ccc(C(=O)NO)cc1","InChI=1S/C8H9NO3/c1-12-7-4-2-6(3-5-7)8(10)9-11/h2-5,11H,1H3,(H,9,10)","pKa1",9,20,"C=0.0025, I=1.0(KNO3), mixed constant","E3bg","Uncertain","D64",," Other values in H2 and W39","benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4298","COc1ccc(C(=O)O)c(N)c1","InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)","pKaH1",2.06,25,"C=0.00034, I=0.1(KCl), mixed constants","O5","Uncertain","L15",,,"benzoic acid, 2-amino-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Anthranilic acid, 4-methoxy","serjeant",,"AH",, +"serjeant4298","COc1ccc(C(=O)O)c(N)c1","InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)","pKa1",4.88,25,"C=0.00034, I=0.1(KCl), mixed constants","O5","Approximate","L15",,,"benzoic acid, 2-amino-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Anthranilic acid, 4-methoxy","serjeant",,"A","25 (assumed)", +"serjeant4298","COc1ccc(C(=O)O)c(N)c1","InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)","pKaH1",1.94,60,"I=0.1, mixed constants","O5","Uncertain","D57",,,"benzoic acid, 2-amino-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Anthranilic acid, 4-methoxy","serjeant",,"AH",, +"serjeant4298","COc1ccc(C(=O)O)c(N)c1","InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)","pKa1",4.71,60,"I=0.1, mixed constants","O5","Approximate","D57",,,"benzoic acid, 2-amino-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Anthranilic acid, 4-methoxy","serjeant",,"A","60 (assumed)", +"serjeant4299","COc1ccc(N)c(C(=O)O)c1","InChI=1S/C8H9NO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)","pKaH1",2.37,25,"C=0.00035, I=0.1(KCl), mixed constants","O5","Approximate","L15",,,"benzoic acid, 2-amino-5-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant4299","COc1ccc(N)c(C(=O)O)c1","InChI=1S/C8H9NO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)","pKa1",5.57,25,"C=0.00035, I=0.1(KCl), mixed constants","O5","Uncertain","L15",,,"benzoic acid, 2-amino-5-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant4300","COc1cc(N)ccc1C(=O)O","InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)","pKaH1",2.24,,"Conditions not stated","O5",,"L56",,,"benzoic acid, 4-amino-2-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant4300","COc1cc(N)ccc1C(=O)O","InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)","pKa1",4.42,,"Conditions not stated","O5",,"L56",,,"benzoic acid, 4-amino-2-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4300","COc1cc(N)ccc1C(=O)O","InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)","pKa1",5.25,,"Conditions not stated","E3bg","Uncertain","V3",,,"benzoic acid, 4-amino-2-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4301","Cc1cc([N+](=O)[O-])cc(C)c1O","InChI=1S/C8H9NO3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3","pKa1",7.07,25,"C=0.0005","E3bg","Approximate","F16",,,"phenol, 2,6-dimethyl-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4302","CCOc1ccnc(C(=O)O)c1","InChI=1S/C8H9NO3/c1-2-12-6-3-4-9-7(5-6)8(10)11/h3-5H,2H2,1H3,(H,10,11)","pKa1",6.62,,"C=0.04 or 0.001","E",,"K51",,,"2-Pyridinecarboxylic acid, 4-ethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4303","Cn1c(N)nc2c([nH]c(=O)c(=O)n2C)c1=O","InChI=1S/C8H9N5O3/c1-12-4-3(10-5(14)7(12)16)6(15)13(2)8(9)11-4/h1-2H3,(H2,9,11)(H,10,14)","pKa1",8.75,20,"C=0.00005","O5","Approximate","P56",,,"pteridine-4,6,7(3H,5H,8H)-trione, 2-amino-3,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4304","O=P(O)(O)C=Cc1ccccc1","InChI=1S/C8H9O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,9,10,11)","pKa1",2,,"not stated C=0.05","E3bg","Uncertain","C38",,,"2-phenyl thenylphosphonic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4304","O=P(O)(O)C=Cc1ccccc1","InChI=1S/C8H9O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,9,10,11)","pKa2",7.1,,"not stated C=0.05","E3bg","Uncertain","C38",,,"2-phenyl thenylphosphonic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4305","CCOC(=O)c1nc(C=O)c(N)[nH]c1=O","InChI=1S/C8H9N3O4/c1-2-15-8(14)5-7(13)11-6(9)4(3-12)10-5/h3H,2H2,1H3,(H3,9,11,13)","pKa1",6.09,20,"C=0.0001 in 0.01M buffer","O5","Approximate","A39",,,"Ethyl 5-amino-6-formyl-3,4-dihydro-3-oxopyrazine-2-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4307","S=C(S)NCc1ccccc1","InChI=1S/C8H9NS2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)","pKa1",3.13,21,"C=0.01-0.00001, concentration constant","O5","Uncertain","T66, T65",,,"methanedithioic acid, benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-benzyl","serjeant",,"A",, +"serjeant4307","S=C(S)NCc1ccccc1","InChI=1S/C8H9NS2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)","pKa1",2.99,21,"(Compound unstable in acid solution)","E","Uncertain","T66, T65",,,"methanedithioic acid, benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-benzyl","serjeant",,"A","21 (assumed)", +"serjeant4308","N=C(N)C(O)c1ccccc1","InChI=1S/C8H10N2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H3,9,10)","pKaH1",10.82,25,"I=0.1 (KCl) +Decomposition occurs; results obtained from extrapolation to zero time","E3ag","Uncertain","G34",,,"acetamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"AH",, +"serjeant4308","N=C(N)C(O)c1ccccc1","InChI=1S/C8H10N2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H3,9,10)","pKa1",12.52,25,"I=0.1 (KCl) +Decomposition occurs; results obtained from extrapolation to zero time","E3ag","Uncertain","G34",,,"acetamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4309","NNC(=O)Cc1ccccc1","InChI=1S/C8H10N2O/c9-10-8(11)6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)","pKa1",3.09,25,"Mixed constant(?)","E3bg","Uncertain","T43, T44",,,"acetohydrazide, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4309","NNC(=O)Cc1ccccc1","InChI=1S/C8H10N2O/c9-10-8(11)6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)","pKa2(NH)",13.17,25,"Mixed constant(?)","O5","Uncertain","T43, T44",,,"acetohydrazide, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4310","Cc1ccc(C(=O)NN)cc1","InChI=1S/C8H10N2O/c1-6-2-4-7(5-3-6)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)","pKa1",3.15,25,"Mixed constant","E3bg","Uncertain","T44, T43",,,"benzohydrazide, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4310","Cc1ccc(C(=O)NN)cc1","InChI=1S/C8H10N2O/c1-6-2-4-7(5-3-6)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)","pKa2(NH)",12.75,25,"Mixed constant","E3bg","Uncertain","T44, T43",,,"benzohydrazide, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4311","O=c1nc[nH]c2c1CCCC2","InChI=1S/C8H10N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h5H,1-4H2,(H,9,10,11)","pKaH1",2.69,20,"C<0.001, I=0.01, mixed constants","O5","Approximate","B134",,,"quinazolin-4(1H)-one, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4311","O=c1nc[nH]c2c1CCCC2","InChI=1S/C8H10N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h5H,1-4H2,(H,9,10,11)","pKa1",9.64,20,"C<0.001, I=0.01, mixed constants","O5","Approximate","B134",,,"quinazolin-4(1H)-one, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4312","CCc1c(C)nc2nc[nH]n2c1=O","InChI=1S/C8H10N4O/c1-3-6-5(2)11-8-9-4-10-12(8)7(6)13/h4H,3H2,1-2H3,(H,9,10,11)","pKa1",6.84,20,"I=0.1(KNO3)","E3bg","Approximate","O22",,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 6-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4313","CCCc1cc(=O)n2[nH]cnc2n1","InChI=1S/C8H10N4O/c1-2-3-6-4-7(13)12-8(11-6)9-5-10-12/h4-5H,2-3H2,1H3,(H,9,10,11)","pKa1",6.31,20,"I=0.1(KNO3)","E3bg","Approximate","O22",,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4314","NNC(=O)COc1ccccc1","InChI=1S/C8H10N2O2/c9-10-8(11)6-12-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)","pKa1",2.65,25,"Mixed constants (?)","E3bg","Uncertain","T43, T44",,,"acetohydrazide, 2-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4314","NNC(=O)COc1ccccc1","InChI=1S/C8H10N2O2/c9-10-8(11)6-12-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)","pKa2(NH)",12.23,25,"Mixed constants (?)","O5","Uncertain","T43, T44",,,"acetohydrazide, 2-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4316","COc1ccc(C(=O)NN)cc1","InChI=1S/C8H10N2O2/c1-12-7-4-2-6(3-5-7)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)","pKa1",3.25,25,"Mixed constants(?)","E3bg","Uncertain","T43, T44",,,"benzohydrazide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4316","COc1ccc(C(=O)NN)cc1","InChI=1S/C8H10N2O2/c1-12-7-4-2-6(3-5-7)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)","pK(NH)",12.83,25,"Mixed constants(?)","O5","Uncertain","T43, T44",,,"benzohydrazide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant4317","CON=C1C=CC(=NO)C=C1C","InChI=1S/C8H10N2O2/c1-6-5-7(9-11)3-4-8(6)10-12-2/h3-5,11H,1-2H3","pKa1",9.6,"not_stated","Mixed constant","O5","Uncertain","D35",,,"1,4-Benzoquinone dioxime, 1-(O-methyl ether), 2-methyl-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant4318","CON=C1C=CC(=NO)C(C)=C1","InChI=1S/C8H10N2O2/c1-6-5-7(10-12-2)3-4-8(6)9-11/h3-5,11H,1-2H3","pKa1",9.5,"not_stated","Mixed constant","O5","Uncertain","D35",,,"1,4-Benzoquinone dioxime, 1-(O-methyl ether), 3-methyl-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant4319","Cc1n[nH]c2c1c(=O)n(C)c(=O)n2C","InChI=1S/C8H10N4O2/c1-4-5-6(10-9-4)11(2)8(14)12(3)7(5)13/h1-3H3,(H,9,10)","pKa1",9.83,20,"C=0.001","E3bg","Approximate","P59",,,"1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, 3,5,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4320","O=S(O)CCc1ccccc1","InChI=1S/C8H10O2S/c9-11(10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,9,10)","pKa1",1.89,20,"C=0.02, mixed constant","E3bg","Approximate","R54",,,"ethanesulfinic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4321","Cc1cccc(S(C)=O)c1O","InChI=1S/C8H10O2S/c1-6-4-3-5-7(8(6)9)11(2)10/h3-5,9H,1-2H3","pKa1",8.78,25,,"E3bg","Approximate","F25",,,"phenol, 2-methyl-6-methylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4322","CC(C)c1csc(C(=O)O)c1","InChI=1S/C8H10O2S/c1-5(2)6-3-7(8(9)10)11-4-6/h3-5H,1-2H3,(H,9,10)","pKa1",3.66,25,"C=0.01","E3bg","Approximate","O28",,,"2-Thiophenecarboxylic acid, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4323","Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O","InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)","pKa1",6,"not_stated","Mixed constant","O5","Uncertain","B65",,,"purine-2,6,8(1H,3H,7H)-trione, 1,3,7-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4324","Cn1c(=O)n(C)c2c1c(=O)[nH]c(=O)n2C","InChI=1S/C8H10N4O3/c1-10-4-5(13)9-7(14)11(2)6(4)12(3)8(10)15/h1-3H3,(H,9,13,14)","pKa1",8.35,"not_stated","Mixed constant","O5","Uncertain","B65",,,"purine-2,6,8(1H,3H,7H)-trione, 3,7,9-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4325","CCOC(=O)c1cc(=O)n(C)c(=O)[nH]1","InChI=1S/C8H10N2O4/c1-3-14-7(12)5-4-6(11)10(2)8(13)9-5/h4H,3H2,1-2H3,(H,9,13)","pKa1",8.18,25,"Titrant N(Me)2OH","E3bg","Approximate","J16",,,"Ethyl 1,2,3,6-tetrahydro-1-methyl-2,6-dioxopyrimidine-4-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4326","NC(Cn1ccc(=O)c(O)c1)C(=O)O","InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)","pKaH1",2.1,,"Conditions not stated","E3d","Uncertain","S98",,,"propanoic acid, 2-amino-3-(1,4-dihydro-3-hydroxy-4-oxo-1-pyridyl)-","['OPSIN_name1', 'cirpy_nickname1', 'chemaxon_name1']",3,"DL-Mimosine","serjeant",,"AH",, +"serjeant4326","NC(Cn1ccc(=O)c(O)c1)C(=O)O","InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)","pKa1",7.2,,"Conditions not stated","E3d","Uncertain","S98",,,"propanoic acid, 2-amino-3-(1,4-dihydro-3-hydroxy-4-oxo-1-pyridyl)-","['OPSIN_name1', 'cirpy_nickname1', 'chemaxon_name1']",3,"DL-Mimosine","serjeant",,"A",, +"serjeant4326","NC(Cn1ccc(=O)c(O)c1)C(=O)O","InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)","pKa2",9.2,,"Conditions not stated","E3d","Uncertain","S98",,,"propanoic acid, 2-amino-3-(1,4-dihydro-3-hydroxy-4-oxo-1-pyridyl)-","['OPSIN_name1', 'cirpy_nickname1', 'chemaxon_name1']",3,"DL-Mimosine","serjeant",,"A",, +"serjeant4327","COC(=O)C1=CNC(=O)NC1CC(=O)O","InChI=1S/C8H10N2O5/c1-15-7(13)4-3-9-8(14)10-5(4)2-6(11)12/h3,5H,2H2,1H3,(H,11,12)(H2,9,10,14)","pKa1",4.3,,"No details",,"Uncertain","S136",,,"acetic acid, 2-(1,2,3,4-tetrahydro-5-methoxycarbonyl-2-ox-4-pyrimindinyl)-","['chemaxon_nickname1', 'manual_only_one']",2,"Pyrimidine, 4-carboxymethyl-1,2,3,4-tetrahydro-5-methoxy-carbonyl-2-oxo","serjeant",,"A",, +"serjeant4328","S=c1nc[nH]c2c1CCCC2","InChI=1S/C8H10N2S/c11-8-6-3-1-2-4-7(6)9-5-10-8/h5H,1-4H2,(H,9,10,11)","pKaH1",1.95,20,"C=0.001, I=0.01, mixed constants","O5","Uncertain","B134",,,"quinazoline-4(1H)-thione, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4328","S=c1nc[nH]c2c1CCCC2","InChI=1S/C8H10N2S/c11-8-6-3-1-2-4-7(6)9-5-10-8/h5H,1-4H2,(H,9,10,11)","pKa1",8.13,20,"C=0.001, I=0.01, mixed constants","O5","Approximate","B134",,,"quinazoline-4(1H)-thione, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4329","CSc1nc(C)c2[nH]c(C)nc2n1","InChI=1S/C8H10N4S/c1-4-6-7(11-5(2)10-6)12-8(9-4)13-3/h1-3H3,(H,9,10,11,12)","pKaH2",-0.6,20,"C=0.0001, I=0.01","O6","Uncertain","B138",,,"purine, 6,8-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4329","CSc1nc(C)c2[nH]c(C)nc2n1","InChI=1S/C8H10N4S/c1-4-6-7(11-5(2)10-6)12-8(9-4)13-3/h1-3H3,(H,9,10,11,12)","pKaH1",3.04,20,"C=0.0001, I=0.01","O5","Approximate","B138",,,"purine, 6,8-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4329","CSc1nc(C)c2[nH]c(C)nc2n1","InChI=1S/C8H10N4S/c1-4-6-7(11-5(2)10-6)12-8(9-4)13-3/h1-3H3,(H,9,10,11,12)","pKa1",9.7,20,"C=0.0001, I=0.01","O5","Uncertain","B138",,,"purine, 6,8-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4330","CSc1nc(C)c2[nH]c(SC)nc2n1","InChI=1S/C8H10N4S2/c1-4-5-6(11-7(9-4)13-2)12-8(10-5)14-3/h1-3H3,(H,9,10,11,12)","pKaH2",-1.36,20,"C<0.0001, I=0.01","O6","Uncertain","B138",,,"purine, 2,8-bis(methylthio)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4330","CSc1nc(C)c2[nH]c(SC)nc2n1","InChI=1S/C8H10N4S2/c1-4-5-6(11-7(9-4)13-2)12-8(10-5)14-3/h1-3H3,(H,9,10,11,12)","pKaH1",2.74,20,"C<0.0001, I=0.01","O5","Approximate","B138",,,"purine, 2,8-bis(methylthio)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH","20 (assumed)", +"serjeant4330","CSc1nc(C)c2[nH]c(SC)nc2n1","InChI=1S/C8H10N4S2/c1-4-5-6(11-7(9-4)13-2)12-8(10-5)14-3/h1-3H3,(H,9,10,11,12)","pKa1",7.94,20,"C<0.0001, I=0.01","O5","Approximate","B138",,,"purine, 2,8-bis(methylthio)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4331","NCCc1ccccc1O","InChI=1S/C8H11NO/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6,9H2","pK(OH)",9.19,25,"I=0.1 (KCl), mixed constant","O5","Approximate","E20",,,"phenol, 2-(2-aminoethyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant4332","NCCc1cccc(O)c1","InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2","pK(OH)",9.27,25,"I=0.1 (KCl), mixed constant","O5","Approximate","E20",,,"phenol, 3-(2-aminoethyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant4333","NCCc1ccc(O)cc1","InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2","pK(OH)",9.39,25,"I=0.1(KCl), mixed constant","O5","Approximate","E20",,,"phenol, 4-(2-aminoethyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant4334","CN(C)c1ccccc1O","InChI=1S/C8H11NO/c1-9(2)7-5-3-4-6-8(7)10/h3-6,10H,1-2H3","pKa1",10.62,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","H51",,,"phenol, 2-dimethylamino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4335","CN(C)c1cccc(O)c1","InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3","pKa1",9.85,25,,"E3ag","Approximate","B104",,,"phenol, 3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4336","CN(C)c1ccc(O)cc1","InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3","pKa1",10.22,25,"I=0.1 (KCl), mixed constant","E3ag","Approximate","B104",,,"phenol, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4336","CN(C)c1ccc(O)cc1","InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3","pKa1",10.1,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4336","CN(C)c1ccc(O)cc1","InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3","pKa1",10.08,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","H51",,,"phenol, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4337","CCN(O)N=Nc1ccccc1","InChI=1S/C8H11N3O/c1-2-11(12)10-9-8-6-4-3-5-7-8/h3-7,12H,2H2,1H3","pKa1",12.28,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Uncertain","D54",,,"triazen-3-ol, 3-ethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4338","Cc1ccccc1N=NN(C)O","InChI=1S/C8H11N3O/c1-7-5-3-4-6-8(7)9-10-11(2)12/h3-6,12H,1-2H3","pKa1",12.3,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Uncertain","D54",,,"triazen-3-ol, 3-methyl-1-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4339","Cc1ccc(N=NN(C)O)cc1","InChI=1S/C8H11N3O/c1-7-3-5-8(6-4-7)9-10-11(2)12/h3-6,12H,1-2H3","pKa1",12.52,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Uncertain","D54",,,"triazen-3-ol, 3-methyl-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4340","C[S+](C)c1cccc(O)c1","InChI=1S/C8H10OS/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3/p+1","pKa1",7.67,25,"(as the p-bromobenzenesulfonate)","E3ag","Approximate","B103",,,"phenol, 3-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4341","C[S+](C)c1ccc(O)cc1","InChI=1S/C8H10OS/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3/p+1","pKa1",7.3,25,"(as the p-toluenesulfonate) +The same result obtained with the p-bromobenzenesulfonate","E3ag","Approximate","B103",,,"phenol, 4-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4342","CP(C)c1cccc(O)c1","InChI=1S/C8H11OP/c1-10(2)8-5-3-4-7(9)6-8/h3-6,9H,1-2H3","pKaH1",5.89,25,"Mixed constants","E3bg","Approximate","T62",,,"phenol, 3-dimethylphosphino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4342","CP(C)c1cccc(O)c1","InChI=1S/C8H11OP/c1-10(2)8-5-3-4-7(9)6-8/h3-6,9H,1-2H3","pKa1",9.66,25,"Mixed constants","E3bg","Approximate","T62",,,"phenol, 3-dimethylphosphino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4343","CP(C)c1ccc(O)cc1","InChI=1S/C8H11OP/c1-10(2)8-5-3-7(9)4-6-8/h3-6,9H,1-2H3","pKaH1",6.75,25,"Mixed constants","E3bg","Approximate","T62",,,"phenol, 4-dimethylphosphino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4343","CP(C)c1ccc(O)cc1","InChI=1S/C8H11OP/c1-10(2)8-5-3-7(9)4-6-8/h3-6,9H,1-2H3","pKa1",9.41,25,"Mixed constants","E3bg","Approximate","T62",,,"phenol, 4-dimethylphosphino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4345","NCCc1cccc(O)c1O","InChI=1S/C8H11NO2/c9-5-4-6-2-1-3-7(10)8(6)11/h1-3,10-11H,4-5,9H2","pKa1",8.6,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"1,2-Benzenediol, 3-(2-aminoethyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4346","O=C(O)C#CCN1CCCC1","InChI=1S/C8H11NO2/c10-8(11)4-3-7-9-5-1-2-6-9/h1-2,5-7H2,(H,10,11)","pKaH1",1.76,20,"Mixed constants","E3bg","Approximate","B39",,,"2-Butynoic acid, 4-pyrrolidin-1-yl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4346","O=C(O)C#CCN1CCCC1","InChI=1S/C8H11NO2/c10-8(11)4-3-7-9-5-1-2-6-9/h1-2,5-7H2,(H,10,11)","pKa1",8.25,20,"Mixed constants","E3bg","Approximate","B39",,,"2-Butynoic acid, 4-pyrrolidin-1-yl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4347","N#CC1CCC(C(=O)O)CC1","InChI=1S/C8H11NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-4H2,(H,10,11)","pKa1",4.48,25,"C=0.01","E3bg","Approximate","S69",,,"cyclohexanecarboxylic acid, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4348","COc1ccc(N=NN(C)O)cc1","InChI=1S/C8H11N3O2/c1-11(12)10-9-7-3-5-8(13-2)6-4-7/h3-6,12H,1-2H3","pKa1",12.69,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Uncertain","D54",,,"triazen-3-ol, 1-(4-methoxyphenyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4349","O=C(O)C12CCC(Br)(CC1)C2","InChI=1S/C8H11BrO2/c9-8-3-1-7(5-8,2-4-8)6(10)11/h1-5H2,(H,10,11)","pKa1",4.356,25,,"E3bg","Approximate","W29","Values in mixed solvents are also given",,"bicyclo[2.2.1]heptane-1-carboxylic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4350","CC(C)CC(=O)CC(=O)C(F)(F)F","InChI=1S/C8H11F3O2/c1-5(2)3-6(12)4-7(13)8(9,10)11/h5H,3-4H2,1-2H3","pKa1",6.5,,"room temp","E3bg","Uncertain","R19",,,"2,4-Heptanedione, 1,1,1-trifluoro-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4351","O=C(O)C#CCN1CCOCC1","InChI=1S/C8H11NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h3-7H2,(H,10,11)","pKaH1",1.79,20,"Mixed constants","E3bg","Approximate","B39",,,"2-Butynoic acid, 4-morpholino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4351","O=C(O)C#CCN1CCOCC1","InChI=1S/C8H11NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h3-7H2,(H,10,11)","pKa1",5.57,20,"Mixed constants","E3bg","Uncertain","B39",,,"2-Butynoic acid, 4-morpholino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4352","NC[C@H](O)c1ccc(O)c(O)c1","InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1","pKaH1",3.3,25,"I=0.06 (KCl), mixed constants","E3bg","Approximate","A65",,,"ethanol, 2-amino-1-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Noradrenaline","serjeant",,"AH",, +"serjeant4352","NC[C@H](O)c1ccc(O)c(O)c1","InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1","pKa1",8.82,25,"I=0.06 (KCl), mixed constants","E3bg","Approximate","A65",,,"ethanol, 2-amino-1-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Noradrenaline","serjeant",,"A",, +"serjeant4352","NC[C@H](O)c1ccc(O)c(O)c1","InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1","pKa2((-) isomer)",9.98,25,"I=0.06 (KCl), mixed constants","E3bg","Approximate","A65",,,"ethanol, 2-amino-1-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Noradrenaline","serjeant",,"A",, +"serjeant4353a","ON1C([C@H]2[C@@H](C1=O)CCCC2)=O","InChI=1S/C8H11NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h5-6,12H,1-4H2/t5-,6+","pKa1",6,30,,"E3bg","Uncertain","S117",,,"hexahydrophthalimide, N-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4354","Cc1cc(O)[nH]c(=O)c1CCO","InChI=1S/C8H11NO3/c1-5-4-7(11)9-8(12)6(5)2-3-10/h4,10H,2-3H2,1H3,(H2,9,11,12)","pKaH1",0.34,20,"C=0.0001, I=0.01","O6","Uncertain","S100",,,"pyridin-2(1H)-one, 6-hydroxy-3-(2-hydroxyethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4354","Cc1cc(O)[nH]c(=O)c1CCO","InChI=1S/C8H11NO3/c1-5-4-7(11)9-8(12)6(5)2-3-10/h4,10H,2-3H2,1H3,(H2,9,11,12)","pKa1",5.48,20,"C=0.0001, I=0.01","O5","Approximate","S100",,,"pyridin-2(1H)-one, 6-hydroxy-3-(2-hydroxyethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4355","O=P(O)(O)CCc1ccccc1","InChI=1S/C8H11O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,9,10,11)","pKa1",2.55,"not_stated","Probably mixed constants","E3 (?)",,"M51",,,"ethylphosphonic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4355","O=P(O)(O)CCc1ccccc1","InChI=1S/C8H11O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,9,10,11)","pKa2",7.83,"not_stated","Probably mixed constants","E3 (?)",,"M51",,,"ethylphosphonic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4356","CCOC(=O)C1=C(O)CN(C)C1=O","InChI=1S/C8H11NO4/c1-3-13-8(12)6-5(10)4-9(2)7(6)11/h10H,3-4H2,1-2H3","pKa1",2.55,,"Conditions not stated","O5","Uncertain","M109",,,"Ethyl 4-hydroxy-1-methyl-2-oxo-3-pyrroline-3-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4357","CC(=O)ONc1cc(=O)n(C)c(=O)n1C","InChI=1S/C8H11N3O4/c1-5(12)15-9-6-4-7(13)11(3)8(14)10(6)2/h4,9H,1-3H3","pKa1",7.01,20,"C=0.001","E3bg","Approximate","P51",,,"pyrimidine-2,4(1H,3H)-dione, 6-acetoxyamino-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4358","O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1","pKa1",6.7,25,"C=0.001","E3bg","Approximate","G62",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2-(B-D-ribofuranosyl)-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"6-Azauridine","serjeant",,"A",, +"serjeant4358","O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1","pKa1",6.7,25,"Titrant (CH3)4NOH","E3bg","Approximate","J16",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2-(B-D-ribofuranosyl)-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"6-Azauridine","serjeant",,"A",, +"serjeant4359","NC(CS)c1ccccc1","InChI=1S/C8H11NS/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","pKaH1",7.18,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"ethanethiol, 2-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4359","NC(CS)c1ccccc1","InChI=1S/C8H11NS/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2","pKa1",9.98,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"ethanethiol, 2-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4360","O=C(O)C#CCN1CCNCC1","InChI=1S/C8H12N2O2/c11-8(12)2-1-5-10-6-3-9-4-7-10/h9H,3-7H2,(H,11,12)","pKaH1",2.78,20,"Mixed constants","E3bg","Approximate","B39",,,"2-Butynoic acid, 4-piperazino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4360","O=C(O)C#CCN1CCNCC1","InChI=1S/C8H12N2O2/c11-8(12)2-1-5-10-6-3-9-4-7-10/h9H,3-7H2,(H,11,12)","pKa1",9.28,20,"Mixed constants","E3bg","Approximate","B39",,,"2-Butynoic acid, 4-piperazino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4362","CN(C)C(=O)N=CC=CC=CO","InChI=1S/C8H12N2O2/c1-10(2)8(12)9-6-4-3-5-7-11/h3-7,11H,1-2H3","pKaH1",-1.8,25,,"KIN","Uncertain","J14",,,"2,4-Diazanona-4,6,8-trien-3-one, 9-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4362","CN(C)C(=O)N=CC=CC=CO","InChI=1S/C8H12N2O2/c1-10(2)8(12)9-6-4-3-5-7-11/h3-7,11H,1-2H3","pKa1",12,25,,"KIN","Uncertain","J14",,,"2,4-Diazanona-4,6,8-trien-3-one, 9-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",8.019,25,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",7.89,25,,"C2, R1d","Uncertain","S121",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",7.91,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",7.85,"not_stated",,"O5","Uncertain","F32",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa2",12.7,"not_stated",,"O5","Uncertain","F32",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",8.169,15,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",8.093,20,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",7.95,30,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",7.878,35,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",7.806,40,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",7.738,45,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",7.675,50,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",8.23,0,,"C2, R1d","Uncertain","S121",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",8.18,5,,"C2, R1d","Uncertain","S121",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",8.11,10,,"C2, R1d","Uncertain","S121",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",8.03,15,,"C2, R1d","Uncertain","S121",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",7.96,20,,"C2, R1d","Uncertain","S121",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",7.82,30,,"C2, R1d","Uncertain","S121",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",7.75,35,,"C2, R1d","Uncertain","S121",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",7.68,40,,"C2, R1d","Uncertain","S121",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",7.63,45,,"C2, R1d","Uncertain","S121",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",7.59,50,,"C2, R1d","Uncertain","S121",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",7.54,55,,"C2, R1d","Uncertain","S121",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4363","CCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)","pKa1",7.5,60,,"C2, R1d","Uncertain","S121",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Barbital","serjeant",,"A",, +"serjeant4365","NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O","InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1","pKaH2",2.66,25,"I=0.16(KCl)","E3bg","Approximate","B153",,,"3-Azapentanoic acid, 5-amino-2-(4-imidazolyl)methy-1-4-oxo-","['manual_inconsistent']",1,"Glycyl-L-histidine","serjeant",,"AH",, +"serjeant4365","NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O","InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1","pKaH1",6.77,25,"I=0.16(KCl)","E3bg","Approximate","B153",,,"3-Azapentanoic acid, 5-amino-2-(4-imidazolyl)methy-1-4-oxo-","['manual_inconsistent']",1,"Glycyl-L-histidine","serjeant",,"A",, +"serjeant4365","NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O","InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1","pKa1",8.24,25,"I=0.16(KCl)","E3bg","Approximate","B153",,,"3-Azapentanoic acid, 5-amino-2-(4-imidazolyl)methy-1-4-oxo-","['manual_inconsistent']",1,"Glycyl-L-histidine","serjeant",,"A",, +"serjeant4366","CP(=O)(O)c1ccc(P(C)(=O)O)cc1","InChI=1S/C8H12O4P2/c1-13(9,10)7-3-5-8(6-4-7)14(2,11)12/h3-6H,1-2H3,(H,9,10)(H,11,12)","pKa1",2.67,,"Conditions not stated","E3d","Uncertain","E28",,,"1,4-Phenylenebis(methylphosphinic acid)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4367a","O=C(NO)C1C2CCC(O2)C1C(=O)NO","InChI=1S/C8H12N2O5/c11-7(9-13)5-3-1-2-4(15-3)6(5)8(12)10-14/h3-6,13-14H,1-2H2,(H,9,11)(H,10,12)","pKa1",9.3,30,,"E3bg","Uncertain","S117",,,"7-Oxabicyclo[2.2.1]heptane-2,3-dicarbohydroxamic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4368","S=C1NC(=S)C2(CCCCC2)N1","InChI=1S/C8H12N2S2/c11-6-8(10-7(12)9-6)4-2-1-3-5-8/h1-5H2,(H2,9,10,11,12)","pKa1",10.05,,"Mixed constant","O5","Uncertain","E3",,,"1,3-Diazaspiro[4.5)decane-2,4-dithione","['OPSIN_name1', 'pubchem_name1']",2,,"serjeant",,"A",, +"serjeant4369","CCNc1nc(=O)n(C)cc1C","InChI=1S/C8H13N3O/c1-4-9-7-6(2)5-11(3)8(12)10-7/h5H,4H2,1-3H3,(H,9,10,12)","pKa1",4.58,20,,"O5","Uncertain","K65",,,"pyrimidin-2(1H)-one, 4-ethylamino-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4370","CC1(C)C(=O)NC(=O)C1(C)C","InChI=1S/C8H13NO2/c1-7(2)5(10)9-6(11)8(7,3)4/h1-4H3,(H,9,10,11)","pKa1",9.7,,"Conditions not stated","E3bg","Uncertain","C62",,,"2,5-Pyrrolidinedione, 3,3,4,4-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4371","CCCCCc1n[nH]c(=O)[nH]c1=O","InChI=1S/C8H13N3O2/c1-2-3-4-5-6-7(12)9-8(13)11-10-6/h2-5H2,1H3,(H2,9,11,12,13)","pKa1",7.42,"not_stated","C=0.005","E3bg","Uncertain","C28",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4372","CC1C=C(C(=O)O)N(O)C1(C)C","InChI=1S/C8H13NO3/c1-5-4-6(7(10)11)9(12)8(5,2)3/h4-5,12H,1-3H3,(H,10,11)","pKa1",2.85,,"Conditions not stated","E3bg","Uncertain","B101",,,"2-Pyrroline-2-carboxylic acid, 1-hydroxy-4,5,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4374","CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O","InChI=1S/C8H13NO6/c1-8(2,7(14)15)9(3-5(10)11)4-6(12)13/h3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)","pKaH1",1.51,20,"I=0.1(KCl), concentration constants","E3bg","Uncertain","I14",,,"3-Azapentanedioic acid, 3-(1-carboxy-1-methyl)ethyl-","['manual_no_smiles']",1,"Iminodiacetic acid, N-(1-carboxy-1-methyl)ethyl","serjeant",,"AH",, +"serjeant4374","CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O","InChI=1S/C8H13NO6/c1-8(2,7(14)15)9(3-5(10)11)4-6(12)13/h3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)","pKa1",2.52,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","I14",,,"3-Azapentanedioic acid, 3-(1-carboxy-1-methyl)ethyl-","['manual_no_smiles']",1,"Iminodiacetic acid, N-(1-carboxy-1-methyl)ethyl","serjeant",,"A","20 (assumed)", +"serjeant4374","CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O","InChI=1S/C8H13NO6/c1-8(2,7(14)15)9(3-5(10)11)4-6(12)13/h3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)","pKa2",11.86,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","I14",,,"3-Azapentanedioic acid, 3-(1-carboxy-1-methyl)ethyl-","['manual_no_smiles']",1,"Iminodiacetic acid, N-(1-carboxy-1-methyl)ethyl","serjeant",,"A","20 (assumed)", +"serjeant4375","CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-]","InChI=1S/C8H13NO6/c1-8(9(14)15,4-2-6(10)11)5-3-7(12)13/h2-5H2,1H3,(H,10,11)(H,12,13)","pKa1",3.9,21,"C=0.01, mixed constants","E3bg","Uncertain","N37",,,"heptanedioic acid, 4-methyl-4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4375","CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-]","InChI=1S/C8H13NO6/c1-8(9(14)15,4-2-6(10)11)5-3-7(12)13/h2-5H2,1H3,(H,10,11)(H,12,13)","pKa2",5.46,21,"C=0.01, mixed constants","E3bg","Uncertain","N37",,,"heptanedioic acid, 4-methyl-4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4376","N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O","InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1","pKa2",4.4,,"Conditions not stated +On titration the compound is said to undergo base catalyzed 1,3 O->N acyl transfer to 2-(2-hydroxyethyl)-4-oxo-3-azaheptanedioic acid","E3bg","Very uncertain","F23",,,"5-Oxanonanedioic acid, 2-amino-6-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"O-Succinylhomoserine","serjeant",,"A",, +"serjeant4376","N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O","InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1","pKa3",9.5,,"Conditions not stated +On titration the compound is said to undergo base catalyzed 1,3 O->N acyl transfer to 2-(2-hydroxyethyl)-4-oxo-3-azaheptanedioic acid","E3bg","Very uncertain","F23",,,"5-Oxanonanedioic acid, 2-amino-6-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"O-Succinylhomoserine","serjeant",,"A",, +"serjeant4377a","[C@@H]1([C@H](CCCC1)C(=O)NO)C(=O)NO","InChI=1S/C8H14N2O4/c11-7(9-13)5-3-1-2-4-6(5)8(12)10-14/h5-6,13-14H,1-4H2,(H,9,11)(H,10,12)/t5-,6+","pKa1",9.75,30,,"E3bg","Uncertain","S117",,,"1,2-Cyclohexanedicarbohydroxamic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4378","CCOC(=O)CSC(C)(C)C(=O)O","InChI=1S/C8H14O4S/c1-4-12-6(9)5-13-8(2,3)7(10)11/h4-5H2,1-3H3,(H,10,11)","pKa1",4.59,25,"C=0.00075","E3bg","Approximate","S93",,,"3-Thiapentanoic acid, 5-ethoxy-2,2-dimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.5", +"serjeant4379","CCOC(=O)C(C)SC(C)C(=O)O","InChI=1S/C8H14O4S/c1-4-12-8(11)6(3)13-5(2)7(9)10/h5-6H,4H2,1-3H3,(H,9,10)","pKa1",3.76,25,"C=0.00075","E3bg","Approximate","S93",,,"3-Thiapentanoic acid, 5-ethoxy-2,4-dimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.5", +"serjeant4382","NCC(=O)NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)","pKaH1",3.17,25,"I=0.1","E3bg","Approximate","N12","Thermodynamic quantities are also given",,"3,6,9-Triazaundecanoic acid, 11-amino-4,7,10-trioxo-","['manual_inconsistent']",1,"Tetraglycine","serjeant",,"AH",, +"serjeant4382","NCC(=O)NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)","pKa1",7.88,25,"I=0.1","E3bg","Approximate","N12","Thermodynamic quantities are also given",,"3,6,9-Triazaundecanoic acid, 11-amino-4,7,10-trioxo-","['manual_inconsistent']",1,"Tetraglycine","serjeant",,"A",, +"serjeant4382","NCC(=O)NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)","pKaH1",3.24,24.9,"I=0.1(KNO3), concentration constants","E3bg","Approximate","K27",,,"3,6,9-Triazaundecanoic acid, 11-amino-4,7,10-trioxo-","['manual_inconsistent']",1,"Tetraglycine","serjeant",,"AH",, +"serjeant4382","NCC(=O)NCC(=O)NCC(=O)NCC(=O)O","InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)","pKa1",7.89,24.9,"I=0.1(KNO3), concentration constants","E3bg","Approximate","K27",,,"3,6,9-Triazaundecanoic acid, 11-amino-4,7,10-trioxo-","['manual_inconsistent']",1,"Tetraglycine","serjeant",,"A",, +"serjeant4383","O=[N+]([O-])C(CN(C1CCCCC1)[N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C8H14N4O6/c13-10(14)8(11(15)16)6-9(12(17)18)7-4-2-1-3-5-7/h7-8H,1-6H2","pKa1",3.55,20,,"O5","Approximate","T58a",,,"ethylamine, N-cyclohexyl-N,2,2-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4384","CCN1CCCCC1C(=O)O","InChI=1S/C8H15NO2/c1-2-9-6-4-3-5-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)","pKa1",2.04,20,"C=0.004","E3bg","Approximate","C3",,,"2-Piperidinecarboxylic acid, 1-ethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4385","O=C(O)CCN(CCO)CCC(=O)O","InChI=1S/C8H15NO5/c10-6-5-9(3-1-7(11)12)4-2-8(13)14/h10H,1-6H2,(H,11,12)(H,13,14)","pKaH1",3.93,30,"I=0.1 (KCl), concentration constants","E3bg","Approximate","C25",,,"4-Azaheptanedioic acid, 4-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"3,3'-Iminodipropanoic acid N-(2-hydroxyethyl)","serjeant",,"AH",, +"serjeant4385","O=C(O)CCN(CCO)CCC(=O)O","InChI=1S/C8H15NO5/c10-6-5-9(3-1-7(11)12)4-2-8(13)14/h10H,1-6H2,(H,11,12)(H,13,14)","pKa1",8.91,30,"I=0.1 (KCl), concentration constants","E3bg","Approximate","C25",,,"4-Azaheptanedioic acid, 4-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"3,3'-Iminodipropanoic acid N-(2-hydroxyethyl)","serjeant",,"A",, +"serjeant4386","CC(C)(C)NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C8H15N3O5/c1-8(2,3)9-6(12)4-5-7(10(13)14)11(15)16/h7H,4-5H2,1-3H3,(H,9,12)","pKa1",4.43,20,,"O5","Approximate","T58a",,,"butanamide, N-tert-butyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4387","CCCCCCCOC(=S)S","InChI=1S/C8H16OS2/c1-2-3-4-5-6-7-9-8(10)11/h2-7H2,1H3,(H,10,11)","pKa1",3.62,,,,,"H27",,,"methanedithioic acid, heptyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, heptyl","serjeant",,"A",, +"serjeant4388","CCN(CC)CC(=NO)C(C)=O","InChI=1S/C8H16N2O2/c1-4-10(5-2)6-8(9-12)7(3)11/h12H,4-6H2,1-3H3","pKaH1",6.9,25,"C=0.0025-0.005, I=0.1(KNO3) (probably a mixed constant)","E",,"U9",,,"2-Butanone, 4-diethylamino-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4388","CCN(CC)CC(=NO)C(C)=O","InChI=1S/C8H16N2O2/c1-4-10(5-2)6-8(9-12)7(3)11/h12H,4-6H2,1-3H3","pKa1",11.2,25,"C=0.0025-0.005, I=0.1(KNO3) (probably a mixed constant)","E",,"U9",,,"2-Butanone, 4-diethylamino-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4389","CCCCCCSCC(=O)O","InChI=1S/C8H16O2S/c1-2-3-4-5-6-11-7-8(9)10/h2-7H2,1H3,(H,9,10)","pKa1",3.758,25,"C=0.001, I=0.10(KNO3), concentration constant","E3bg","Approximate","P40",,,"acetic acid, hexylthio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4390","CC(NCCNC(C)C(=O)O)C(=O)O","InChI=1S/C8H16N2O4/c1-5(7(11)12)9-3-4-10-6(2)8(13)14/h5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14)","pKaH1",6.69,20,"I=0.1(KCl)","E3bg","Approximate","I18",,,"3,6-Diazaoctanedioic acid, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"2,2'-(Ethylenediimino)dipropanoic acid)","serjeant",,"AH",, +"serjeant4390","CC(NCCNC(C)C(=O)O)C(=O)O","InChI=1S/C8H16N2O4/c1-5(7(11)12)9-3-4-10-6(2)8(13)14/h5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14)","pKa1",9.58,20,"I=0.1(KCl)","E3bg","Approximate","I18",,,"3,6-Diazaoctanedioic acid, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"2,2'-(Ethylenediimino)dipropanoic acid)","serjeant",,"A",, +"serjeant4390","CC(NCCNC(C)C(=O)O)C(=O)O","InChI=1S/C8H16N2O4/c1-5(7(11)12)9-3-4-10-6(2)8(13)14/h5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14)","pKaH1",6.59,20,"I=0.1(KNO3)","E",,"M25",,,"3,6-Diazaoctanedioic acid, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"2,2'-(Ethylenediimino)dipropanoic acid)","serjeant",,"AH",, +"serjeant4390","CC(NCCNC(C)C(=O)O)C(=O)O","InChI=1S/C8H16N2O4/c1-5(7(11)12)9-3-4-10-6(2)8(13)14/h5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14)","pKa1",9.48,20,"I=0.1(KNO3)","E",,"M25",,,"3,6-Diazaoctanedioic acid, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"2,2'-(Ethylenediimino)dipropanoic acid)","serjeant",,"A",, +"serjeant4391","CN(CCN(C)CC(=O)O)CC(=O)O","InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)","pKa1",6.047,20,,"O3","Reliable","E1","Thermodynamic quantities are derived from the results",,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl","serjeant",,"A",, +"serjeant4391","CN(CCN(C)CC(=O)O)CC(=O)O","InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)","pKa2",10.068,20,,"O3","Reliable","E1","Thermodynamic quantities are derived from the results",,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl","serjeant",,"A",, +"serjeant4391","CN(CCN(C)CC(=O)O)CC(=O)O","InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)","pKa1",6.294,0,,"O3","Reliable","E1","Thermodynamic quantities are derived from the results",,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl","serjeant",,"A",, +"serjeant4391","CN(CCN(C)CC(=O)O)CC(=O)O","InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)","pKa1",6.169,10,,"O3","Reliable","E1","Thermodynamic quantities are derived from the results",,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl","serjeant",,"A",, +"serjeant4391","CN(CCN(C)CC(=O)O)CC(=O)O","InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)","pKa1",5.926,30,,"O3","Reliable","E1","Thermodynamic quantities are derived from the results",,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl","serjeant",,"A",, +"serjeant4391","CN(CCN(C)CC(=O)O)CC(=O)O","InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)","pKa1",9.684,40,,"O3","Reliable","E1","Thermodynamic quantities are derived from the results",,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl","serjeant",,"A",, +"serjeant4391","CN(CCN(C)CC(=O)O)CC(=O)O","InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)","pKa2",10.446,0,,"O3","Reliable","E1","Thermodynamic quantities are derived from the results",,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl","serjeant",,"A",, +"serjeant4391","CN(CCN(C)CC(=O)O)CC(=O)O","InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)","pKa2",10.268,10,,"O3","Reliable","E1","Thermodynamic quantities are derived from the results",,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl","serjeant",,"A",, +"serjeant4391","CN(CCN(C)CC(=O)O)CC(=O)O","InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)","pKa2",9.882,30,,"O3","Reliable","E1","Thermodynamic quantities are derived from the results",,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl","serjeant",,"A",, +"serjeant4391","CN(CCN(C)CC(=O)O)CC(=O)O","InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)","pKa2",5.803,40,,"O3","Reliable","E1","Thermodynamic quantities are derived from the results",,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl","serjeant",,"A",, +"serjeant4392","CCCCCCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C8H16N2O4/c1-2-3-4-5-6-7-8(9(11)12)10(13)14/h8H,2-7H2,1H3","pKa1",5.5,"not_stated","Extrapolated from values in ethanol/water","E3bg","Uncertain","N36",,,"octane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",," ethanol/water" +"serjeant4393","NC(CCCCC(N)C(=O)O)C(=O)O","InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)","pKaH2",1.84,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d","Approximate","H22",,,"octanedioic acid, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4393","NC(CCCCC(N)C(=O)O)C(=O)O","InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)","pKaH1",2.62,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d","Approximate","H22",,,"octanedioic acid, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4393","NC(CCCCC(N)C(=O)O)C(=O)O","InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)","pKa1",9.23,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d","Approximate","H22",,,"octanedioic acid, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4393","NC(CCCCC(N)C(=O)O)C(=O)O","InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)","pKa2",9.89,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d","Approximate","H22",,,"octanedioic acid, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4394","CCN(CC)CC(=NO)C(C)=NO","InChI=1S/C8H17N3O2/c1-4-11(5-2)6-8(10-13)7(3)9-12/h12-13H,4-6H2,1-3H3","pKa1",8.55,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)","E",,"U9",,,"2,3-Butanedione dioxime, 1-diethylamino-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4394","CCN(CC)CC(=NO)C(C)=NO","InChI=1S/C8H17N3O2/c1-4-11(5-2)6-8(10-13)7(3)9-12/h12-13H,4-6H2,1-3H3","pKa2",10.75,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)","E",,"U9",,,"2,3-Butanedione dioxime, 1-diethylamino-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4395","NCC(S)C1CCCCC1","InChI=1S/C8H17NS/c9-6-8(10)7-4-2-1-3-5-7/h7-8,10H,1-6,9H2","pKa1",8.5,25,"C=0.01, mixed constant","E3bg","Approximate","B147",,,"ethanethiol, 2-amino-1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4396","CCCCCCCNC(=S)S","InChI=1S/C8H17NS2/c1-2-3-4-5-6-7-9-8(10)11/h2-7H2,1H3,(H2,9,10,11)","pKa1",3.29,21,"C=0.01-0.00001, concentration constant","O5","Uncertain","T66",,,"methanedithioic acid, heptylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-heptyl","serjeant",,"A",, +"serjeant4396","CCCCCCCNC(=S)S","InChI=1S/C8H17NS2/c1-2-3-4-5-6-7-9-8(10)11/h2-7H2,1H3,(H2,9,10,11)","pKa1",3.26,21,"(Compound unstable in acid solution)","E","Uncertain","T66",,,"methanedithioic acid, heptylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-heptyl","serjeant",,"A","21 (assumed)", +"serjeant4397","CC(=NO)C(C)(C)NC(C)C","InChI=1S/C8H18N2O/c1-6(2)9-8(4,5)7(3)10-11/h6,9,11H,1-5H3","pKa1",9.16,25,"I=0.002","CAL","Uncertain","W8","Thermodynamic quantities are also given",,"2-Butanone oxime, 3-isopropylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4398","CCCNC(C)(C)C(C)=NO","InChI=1S/C8H18N2O/c1-5-6-9-8(3,4)7(2)10-11/h9,11H,5-6H2,1-4H3","pKa1",9.09,25,"I=0.002","CAL","Uncertain","W8","Thermodynamic quantities are also given",,"2-Butanone oxime, 3-methyl-3-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4399","CCCCCC(N)CNC(=S)S","InChI=1S/C8H18N2S2/c1-2-3-4-5-7(9)6-10-8(11)12/h7H,2-6,9H2,1H3,(H2,10,11,12)","pKa1",2.95,21,"C=0.01-0.00001, - concentration constant","O5","Uncertain","T66",,,"methanedithioic acid, 2-aminoheptylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid N-2-aminoheptyl","serjeant",,"A",, +"serjeant4399","CCCCCC(N)CNC(=S)S","InChI=1S/C8H18N2S2/c1-2-3-4-5-7(9)6-10-8(11)12/h7H,2-6,9H2,1H3,(H2,10,11,12)","pKa1",2.8,21,"(Compound unstable in acid solution)","E","Uncertain","T66",,,"methanedithioic acid, 2-aminoheptylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid N-2-aminoheptyl","serjeant",,"A","21 (assumed)", +"serjeant4400","CCCCP(=O)(O)CCCC","InChI=1S/C8H19O2P/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3,(H,9,10)","pKa1",3.39,20,"C=0.0004-0.05 concentration constant","C2","Approximate","K63",,,"Dibutylphosphinic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A",, +"serjeant4400","CCCCP(=O)(O)CCCC","InChI=1S/C8H19O2P/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3,(H,9,10)","pKa1",3.29,20,"C=0.001 or 0.0001, I=0.1 or 1.0(NaClO4), concentration constant","DIS","Uncertain","K55",,,"Dibutylphosphinic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A","20+2", +"serjeant4400","CCCCP(=O)(O)CCCC","InChI=1S/C8H19O2P/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3,(H,9,10)","pKa1",3.5,"not_stated","C=0.005, I=0.025, mixed constant, 7% ethanol","E3bg","Uncertain","M57",,,"Dibutylphosphinic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,"serjeant",,"A",,"7% ethanol" +"serjeant4401","CC(C)CP(=O)(O)CC(C)C","InChI=1S/C8H19O2P/c1-7(2)5-11(9,10)6-8(3)4/h7-8H,5-6H2,1-4H3,(H,9,10)","pKa1",3.7,"not_stated","C=0.005, I<0.025, mixed constant, 7% ethanol","E3bg","Uncertain","M57",,,"Di-isobutylphosphinic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant4402","CCCCOP(=O)(O)OCCCC","InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10)","pKa1",1,25,"I=0.1 and 1.0(NaClO4), concentration constant","DIS","Uncertain","D77",,,"Dibutyl hydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4402","CCCCOP(=O)(O)OCCCC","InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10)","pKa1",1.72,25,"m=0.04, mixed constant","E3bg","Uncertain","K67",,,"Dibutyl hydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4403","CCCCP(=S)(S)CCCC","InChI=1S/C8H19PS2/c1-3-5-7-9(10,11)8-6-4-2/h3-8H2,1-2H3,(H,10,11)","pKa1",1.79,20,"C=0.005, 7% ethanol, mixed constant","E3bg","Uncertain","K5, K6",,,"Dibutylphosphinodithioic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"7% ethanol" +"serjeant4404","CCCCCCCC(P(=O)(O)O)P(=O)(O)O","InChI=1S/C8H20O6P2/c1-2-3-4-5-6-7-8(15(9,10)11)16(12,13)14/h8H,2-7H2,1H3,(H2,9,10,11)(H2,12,13,14)","pKa2",7.45,25,"I=0.1","E3bg","Uncertain","C17",,,"1,1-Octanediyidiphosphonic acid","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant4404","CCCCCCCC(P(=O)(O)O)P(=O)(O)O","InChI=1S/C8H20O6P2/c1-2-3-4-5-6-7-8(15(9,10)11)16(12,13)14/h8H,2-7H2,1H3,(H2,9,10,11)(H2,12,13,14)","pKa3",11.9,25,"I=0.1","E3bg","Uncertain","C17",,,"1,1-Octanediyidiphosphonic acid","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant4405","O=C(c1cccc(Br)c1)C(F)(F)F","InChI=1S/C8H4BrF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H","pKa1",9.51,25,"I=0.1 pK of hydrate","O5","Approximate","S116",,,"acetophenone, 3-bromo-α,α,α-trifluoro-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4406","O=C(c1cccc([N+](=O)[O-])c1)C(F)(F)F","InChI=1S/C8H4F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4H","pKa1",9.18,25,"I=0.1 pK of hydrate","O5","Approximate","S116",,,"acetophenone, α,α,α-trifluoro-3-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4407","O=C1NC(=S)SC1=Cc1ccco1","InChI=1S/C8H5NO2S2/c10-7-6(13-8(12)9-7)4-5-2-1-3-11-5/h1-4H,(H,9,10,12)","pKa1",6.37,20,"I=0.1(NaClO4)","O5","Approximate","N17",,,"thiazolidin-4-one, 5-furfurylidene-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4408","O=C(CC(=O)C(F)(F)F)c1cccs1","InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2","pKa1",6.53,25,"I=1.0","E3bg","Uncertain","P36",,,"1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4408","O=C(CC(=O)C(F)(F)F)c1cccs1","InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2","pKa1",6.2,25,"I=1.0","E3bg","Uncertain","R19",,,"1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","room temp.", +"serjeant4409","O=C(CC(=O)C(F)(F)F)c1ccc[se]1","InChI=1S/C8H5F3O2Se/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2","pKa1",6.32,25,"I=1.0","E3bg","Uncertain","P36",,,"1,3-Butanedione, 4,4,4-trifluoro-1-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4410","S=c1[nH]nc(-c2ccccc2)o1","InChI=1S/C8H6N2OS/c12-8-10-9-7(11-8)6-4-2-1-3-5-6/h1-5H,(H,10,12)","pKa1",4.27,25,"C=0.004, mixed constant","E3bg","Approximate","S9",,,"1,3,4-Oxadiazole-2(3H)-thione, 5-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4411","OC(c1cccc(Br)c1)C(F)(F)F","InChI=1S/C8H6BrF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4,7,13H","pKa1",11.5,25,"I=0.1, mixed constant","O5","Approximate","S116",,,"ethanol, 1-(3-bromophenyl)-2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4412","O=c1cc(Sc2cc(=O)nc[nH]2)[nH]cn1","InChI=1S/C8H6N4O2S/c13-5-1-7(11-3-9-5)15-8-2-6(14)10-4-12-8/h1-4H,(H,9,11,13)(H,10,12,14)","pKa1",7.2,,"C=0.0025","E3bg","Approximate","B130",,,"pyrimidin-4(1H)-one, 6-(1,4-dihydro-4-oxopyrimidin-6-yl)thio-","['manual_inconsistent']",1,"Bis(4-hydroxypyrimidin-6-yl)sulfide","serjeant",,"A",, +"serjeant4412","O=c1cc(Sc2cc(=O)nc[nH]2)[nH]cn1","InChI=1S/C8H6N4O2S/c13-5-1-7(11-3-9-5)15-8-2-6(14)10-4-12-8/h1-4H,(H,9,11,13)(H,10,12,14)","pKa2",8.48,,"C=0.0025","E3bg","Approximate","B130",,,"pyrimidin-4(1H)-one, 6-(1,4-dihydro-4-oxopyrimidin-6-yl)thio-","['manual_inconsistent']",1,"Bis(4-hydroxypyrimidin-6-yl)sulfide","serjeant",,"A",, +"serjeant4413","O=[N+]([O-])c1cccc(C(O)C(F)(F)F)c1","InChI=1S/C8H6F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4,7,13H","pKa1",11.23,25,"I=0.1 mixed constant","O5","Approximate","S116",,,"ethanol, 2,2,2,trifluoro-1-(3-nitrophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4414","O=C(CBr)c1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C8H6BrNO4/c9-4-8(12)5-1-2-7(11)6(3-5)10(13)14/h1-3,11H,4H2","pKa1",4.7,25,"I=0.05, 2.5% acetonitrile, mixed constant","O5","Uncertain","F48",,,"acetophenone, α-bromo-4-hydroxy-3-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4416","Cc1nc2c(Cl)ncnc2n(C)c1=O","InChI=1S/C8H7ClN4O/c1-4-8(14)13(2)7-5(12-4)6(9)10-3-11-7/h3H,1-2H3","pKa1",12.5,20,"C=0.00004, 0.1M buffer","O5","Uncertain","J4",,,"pteridin-7(8H)-one, 4-chloro-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4417","O=C(O)CSc1ccccc1Cl","InChI=1S/C8H7ClO2S/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.23,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(2-chlorophenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4418","O=C(O)CSc1cccc(Cl)c1","InChI=1S/C8H7ClO2S/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.3,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(3-chlorophenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4418","O=C(O)CSc1cccc(Cl)c1","InChI=1S/C8H7ClO2S/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.6,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(3-chlorophenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4419","O=C(O)CSc1ccc(Cl)cc1","InChI=1S/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.33,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(4-chlorophenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4419","O=C(O)CSc1ccc(Cl)cc1","InChI=1S/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.53,25,"C=0.01","E3bg","Approximate","P13",,,"acetic acid, 2-(4-chlorophenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4420","O=C(O)C[Se]c1ccccc1Cl","InChI=1S/C8H7ClO2Se/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.57,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(2-chlorophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4421","O=C(O)C[Se]c1cccc(Cl)c1","InChI=1S/C8H7ClO2Se/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.64,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(3-chlorophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4422","O=C(O)C[Se]c1ccc(Cl)cc1","InChI=1S/C8H7ClO2Se/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.68,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(4-chlorophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4423","O=C(O)CSc1cccc(Br)c1","InChI=1S/C8H7BrO2S/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.53,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(3-bromophenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4424","O=C(O)CSc1ccc(Br)cc1","InChI=1S/C8H7BrO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.33,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(4-bromophenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4424","O=C(O)CSc1ccc(Br)cc1","InChI=1S/C8H7BrO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.54,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(4-bromophenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4425","O=C(O)C[Se]c1ccccc1Br","InChI=1S/C8H7BrO2Se/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.58,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(2-bromophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4426","O=C(O)C[Se]c1ccc(Br)cc1","InChI=1S/C8H7BrO2Se/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.7,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(4-bromophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4427","O=C(O)CSc1cccc(F)c1","InChI=1S/C8H7FO2S/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.513,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(3-fluorophenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4428","O=C(O)CSc1ccc(F)cc1","InChI=1S/C8H7FO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",3.584,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(4-fluorophenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4429","O=C(O)CS(=O)c1cccc(Cl)c1","InChI=1S/C8H7ClO3S/c9-6-2-1-3-7(4-6)13(12)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",2.663,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(3-chlorophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4430","O=C(O)CS(=O)c1ccc(Cl)cc1","InChI=1S/C8H7ClO3S/c9-6-1-3-7(4-2-6)13(12)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",2.664,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(4-chlorophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4431","O=C(O)CS(=O)c1cccc(Br)c1","InChI=1S/C8H7BrO3S/c9-6-2-1-3-7(4-6)13(12)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",2.674,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(3-bromophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4432","O=C(O)CS(=O)c1ccc(Br)cc1","InChI=1S/C8H7BrO3S/c9-6-1-3-7(4-2-6)13(12)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",2.657,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(4-bromophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4433","O=C(O)CS(=O)c1cccc(F)c1","InChI=1S/C8H7FO3S/c9-6-2-1-3-7(4-6)13(12)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",2.675,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(3-fluorophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4434","O=C(O)CS(=O)c1ccc(F)cc1","InChI=1S/C8H7FO3S/c9-6-1-3-7(4-2-6)13(12)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",2.653,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(4-fluorophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4435","O=C(O)CSc1ccccc1[N+](=O)[O-]","InChI=1S/C8H7NO4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)","pKa1",3.1,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(2-nitrophenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4436","O=C(O)CSc1cccc([N+](=O)[O-])c1","InChI=1S/C8H7NO4S/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)","pKa1",3.4,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(3-nitrophenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4437","O=C(O)CSc1ccc([N+](=O)[O-])cc1","InChI=1S/C8H7NO4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)","pKa1",3.09,20,"C=0.001, I=0.1(KNO2), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(4-nitrophenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4437","O=C(O)CSc1ccc([N+](=O)[O-])cc1","InChI=1S/C8H7NO4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)","pKa1",3.375,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(4-nitrophenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4438","O=S(=O)(O)Oc1c[nH]c2ccccc12","InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)","pK(NH)",15.23,25,"In aq. KOH, H_ scale","O7","Uncertain","Y3",,,"3-Indolyl hydrogen sulfate","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",3,"3-Indoxyl sulfate","serjeant",,"other",,"KOH" +"serjeant4439","O=C(O)C[Se]c1ccccc1[N+](=O)[O-]","InChI=1S/C8H7NO4Se/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)","pKa1",3.42,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(2-nitrophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4440","O=C(O)C[Se]c1cccc([N+](=O)[O-])c1","InChI=1S/C8H7NO4Se/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)","pKa1",3.55,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(3-nitrophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4441","O=C(O)C[Se]c1ccc([N+](=O)[O-])cc1","InChI=1S/C8H7NO4Se/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)","pKa1",3.43,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(4-nitrophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4442","O=C(O)CS(=O)(=O)c1cccc(Cl)c1","InChI=1S/C8H7ClO4S/c9-6-2-1-3-7(4-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",2.454,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(3-chlorophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4443","O=C(O)CS(=O)(=O)c1ccc(Cl)cc1","InChI=1S/C8H7ClO4S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",2.424,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(4-chlorophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4444","O=C(O)CS(=O)(=O)c1cccc(Br)c1","InChI=1S/C8H7BrO4S/c9-6-2-1-3-7(4-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",2.523,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(3-bromophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4445","O=C(O)CS(=O)(=O)c1ccc(Br)cc1","InChI=1S/C8H7BrO4S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",2.519,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(4-bromophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4446","O=C(O)CS(=O)(=O)c1cccc(F)c1","InChI=1S/C8H7FO4S/c9-6-2-1-3-7(4-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",2.432,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(3-fluorophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4447","O=C(O)CS(=O)(=O)c1ccc(F)cc1","InChI=1S/C8H7FO4S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)","pKa1",2.479,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(4-fluorophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4448","O=C(O)C[SH](=O)(O)c1cccc([N+](=O)[O-])c1","InChI=1S/C8H9NO6S/c10-8(11)5-16(14,15)7-3-1-2-6(4-7)9(12)13/h1-4,16H,5H2,(H,10,11)(H,14,15)","pKa1",2.624,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(3-nitrophenyl)sulfino-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4449","O=C(O)C[SH](=O)(O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C8H9NO6S/c10-8(11)5-16(14,15)7-3-1-6(2-4-7)9(12)13/h1-4,16H,5H2,(H,10,11)(H,14,15)","pKa1",2.586,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(4-nitrophenyl)sulfino-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4450","O=C(O)CS(=O)(=O)c1cccc([N+](=O)[O-])c1","InChI=1S/C8H7NO6S/c10-8(11)5-16(14,15)7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)","pKa1",2.362,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(3-nitrophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4451","O=C(O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C8H7NO6S/c10-8(11)5-16(14,15)7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)","pKa1",2.33,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(4-nitrophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4452","Cc1[nH+]ccc2sccc12.[Cl-]","InChI=1S/C8H7NS.ClH/c1-6-7-3-5-10-8(7)2-4-9-6;/h2-5H,1H3;1H","pKa1",6.17,20,,"E3bg","Uncertain","D51",,,"thieno[3,2-c]pyridinium chloride, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4453","Cc1[nH+]ccc2ccsc12.[Cl-]","InChI=1S/C8H7NS.ClH/c1-6-8-7(2-4-9-6)3-5-10-8;/h2-5H,1H3;1H","pKa1",5.81,20,,"E3bg","Uncertain","D51",,,"thieno[2,3-c]pyridinium chloride, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4454","O=c1[nH]c(Cl)cc2c1CCC2","InChI=1S/C8H8ClNO/c9-7-4-5-2-1-3-6(5)8(11)10-7/h4H,1-3H2,(H,10,11)","pKaH1",0.13,20,"C=0.00005","O5","Uncertain","S74",,,"3-Azabicyclo[4.3.0]nona-1(6),4-dien-2-one, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,"5H-1-Pyrindin-1(2H)-one, 3-chloro-6,7-dihydro-; 3-chloro-6,7-dihydro-5H-1-Pyrindin-1(2H)-one","serjeant",,"AH",, +"serjeant4454","O=c1[nH]c(Cl)cc2c1CCC2","InChI=1S/C8H8ClNO/c9-7-4-5-2-1-3-6(5)8(11)10-7/h4H,1-3H2,(H,10,11)","pKa1",8.53,20,"C=0.00005","O5","Uncertain","S74",,,"3-Azabicyclo[4.3.0]nona-1(6),4-dien-2-one, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,"5H-1-Pyrindin-1(2H)-one, 3-chloro-6,7-dihydro-; 3-chloro-6,7-dihydro-5H-1-Pyrindin-1(2H)-one","serjeant",,"A",, +"serjeant4455","Cc1nc2cnc(=S)[nH]c2n(C)c1=O","InChI=1S/C8H8N4OS/c1-4-7(13)12(2)6-5(10-4)3-9-8(14)11-6/h3H,1-2H3,(H,9,11,14)","pKa1",6.15,20,"C=0.0025","E3bg","Approximate","J4",,,"pteridin-7(8H)-one, 1,2-dihydro-6,8-dimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4456","CC(=O)Nc1ccc(O)c(Cl)c1","InChI=1S/C8H8ClNO2/c1-5(11)10-6-2-3-8(12)7(9)4-6/h2-4,12H,1H3,(H,10,11)","pKa1",8.2,25,"C=0.0001-0.0002 I=0.1, mixed constant","O5","Approximate","S76",,,"acetamide, N-(3-chloro-4-hydroxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4457","CSc1nc2[nH]c(=O)cnc2c(=O)n1C","InChI=1S/C8H8N4O2S/c1-12-7(14)5-6(11-8(12)15-2)10-4(13)3-9-5/h3H,1-2H3,(H,10,13)","pKa1",6.47,20,"C=0.001015","E3bg","Approximate","P47",,,"pteridine-4,7(3H,8H)-dione, 3-methyl-2-thiomethyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4458","O=C(COc1ccc(Cl)cc1)NO","InChI=1S/C8H8ClNO3/c9-6-1-3-7(4-2-6)13-5-8(11)10-12/h1-4,12H,5H2,(H,10,11)","pKa1",8.75,"not_stated","I=0.2(NaCl)","E3bg","Uncertain","C72",,,"acetohydroxamic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4460","CN(C=O)c1ccccc1S","InChI=1S/C8H9NOS/c1-9(6-10)7-4-2-3-5-8(7)11/h2-6,11H,1H3","pKa1",5.65,25,"I=0.01","O5","Uncertain","V13",,,"benzenethiol, 2-(N-formyl-N-methyl)amino-","['manual_no_smiles']",1,,"serjeant",,"A","25+0.5", +"serjeant4461","Nc1ccc(SCC(=O)O)cc1","InChI=1S/C8H9NO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)","pKaH1",3.1,20,"C=0.001, I=0.1(KNO2), mixed constants","E3bg","Approximate","P39",,,"acetic acid, 2-(4-aminophenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"AH",, +"serjeant4461","Nc1ccc(SCC(=O)O)cc1","InChI=1S/C8H9NO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)","pKa1",4.59,20,"C=0.001, I=0.1(KNO2), mixed constants","E3bg","Approximate","P39",,,"acetic acid, 2-(4-aminophenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4462","NNC(=O)COc1ccc(Cl)cc1","InChI=1S/C8H9ClN2O2/c9-6-1-3-7(4-2-6)13-5-8(12)11-10/h1-4H,5,10H2,(H,11,12)","pKa1",2.81,25,"mixed constants (?)","E3bg","Uncertain","T43, T44",,,"acetohydrazide, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4462","NNC(=O)COc1ccc(Cl)cc1","InChI=1S/C8H9ClN2O2/c9-6-1-3-7(4-2-6)13-5-8(12)11-10/h1-4H,5,10H2,(H,11,12)","pK(NH)",12.19,25,"mixed constants (?)","O5","Uncertain","T43, T44",,,"acetohydrazide, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant4463","C[n+]1cccc(C(=O)C=NO)c1.[I-]","InChI=1S/C8H8N2O2.HI/c1-10-4-2-3-7(6-10)8(11)5-9-12;/h2-6H,1H3;1H","pKa1",7.2,"not_stated","I=0.2(NaCl)","E3bg","Uncertain","C72",,,"1-Methylpyridinium iodide, 3-hydroxyiminoacetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4463","C[n+]1cccc(C(=O)C=NO)c1.[I-]","InChI=1S/C8H8N2O2.HI/c1-10-4-2-3-7(6-10)8(11)5-9-12;/h2-6H,1H3;1H","pKa1",7.2,"not_stated","C=0.04","E3bg","Uncertain","W36",,,"1-Methylpyridinium iodide, 3-hydroxyiminoacetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4464","C[n+]1ccc(C(=O)C=NO)cc1.[I-]","InChI=1S/C8H8N2O2.HI/c1-10-4-2-7(3-5-10)8(11)6-9-12;/h2-6H,1H3;1H","pKa1",7.1,"not_stated","C=0.04","E3bg","Uncertain","W36",,,"1-Methylpyridinium iodide, 4-hydroxyiminoacetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4464","C[n+]1ccc(C(=O)C=NO)cc1.[I-]","InChI=1S/C8H8N2O2.HI/c1-10-4-2-7(3-5-10)8(11)6-9-12;/h2-6H,1H3;1H","pKa1",7.1,"not_stated","I=0.2(NaCl)","E3bg","Uncertain","C72",,,"1-Methylpyridinium iodide, 4-hydroxyiminoacetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4465","O=c1[nH]c(=O)n(C2CCCO2)cc1Cl","InChI=1S/C8H9ClN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)","pKa1",7.87,,"Conditions not stated","O5","Uncertain","G17",,,"pyrimidine-2,4(1H,3H)-dione, 5-chloro-1-(2-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4466","O=c1[nH]c(=O)n(C2CCCO2)cc1Br","InChI=1S/C8H9BrN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)","pKa1",8,,"Conditions not stated","O5","Uncertain","G17",,,"pyrimidine-2,4(1H,3H)-dione, 5-bromo-1-(2-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4467","O=c1[nH]c(=O)n(C2CCCO2)cc1I","InChI=1S/C8H9IN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)","pKa1",8.17,,"Conditions not stated","O5","Uncertain","G17",,,"pyrimidine-2,4(1H,3H)-dione, 5-iodo-1-(2-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4468","O=c1[nH]c(=O)n(C2CCCO2)cc1F","InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)","pKa1",7.8,,"Conditions not stated","O5","Uncertain","G17",,,"pyrimidine-2,4(1H,3H)-dione, 5-fluoro-1-(2-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4469","CCN(O)N=Nc1ccccc1Cl","InChI=1S/C8H10ClN3O/c1-2-12(13)11-10-8-6-4-3-5-7(8)9/h3-6,13H,2H2,1H3","pKa1",11.44,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Uncertain","D54",,,"triazen-3-ol, 1-(2-chlorophenyl)-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4470","CCN(O)N=Nc1ccc(Cl)cc1","InChI=1S/C8H10ClN3O/c1-2-12(13)11-10-8-5-3-7(9)4-6-8/h3-6,13H,2H2,1H3","pKa1",11.65,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Uncertain","D54",,,"triazen-3-ol, 1-(4-chlorophenyl)-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4471","CSc1nc(C)c2[nH]c(=O)n(C)c2n1","InChI=1S/C8H10N4OS/c1-4-5-6(11-7(9-4)14-3)12(2)8(13)10-5/h1-3H3,(H,10,13)","pKaH1",2.62,20,"C<0.0001, I=0.01","O5","Approximate","B138",,,"purin-8(7H)-one, 6,9-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4471","CSc1nc(C)c2[nH]c(=O)n(C)c2n1","InChI=1S/C8H10N4OS/c1-4-5-6(11-7(9-4)14-3)12(2)8(13)10-5/h1-3H3,(H,10,13)","pKa1",9.41,20,"C<0.0001, I=0.01","O5","Approximate","B138",,,"purin-8(7H)-one, 6,9-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4472","CSc1nc2nc(SC)n(C)c(=O)c2[nH]1","InChI=1S/C8H10N4OS2/c1-12-6(13)4-5(11-8(12)15-3)10-7(9-4)14-2/h1-3H3,(H,9,10)","pKaH1",1.7,,"Conditions not stated","O5","Uncertain","R18",,,"purin-6(1H)-one, 2,8-bis(methylthio)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4472","CSc1nc2nc(SC)n(C)c(=O)c2[nH]1","InChI=1S/C8H10N4OS2/c1-12-6(13)4-5(11-8(12)15-3)10-7(9-4)14-2/h1-3H3,(H,9,10)","pKa1",8.2,,"Conditions not stated","O5","Uncertain","R18",,,"purin-6(1H)-one, 2,8-bis(methylthio)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4473","CSc1nc2c(nc(SC)n2C)c(=O)[nH]1","InChI=1S/C8H10N4OS2/c1-12-5-4(9-8(12)15-3)6(13)11-7(10-5)14-2/h1-3H3,(H,10,11,13)","pKaH1",2.5,,"Conditions not stated","O5","Uncertain","R18",,,"purin-6(1H)-one, 2,8-bis(methylthio)-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4473","CSc1nc2c(nc(SC)n2C)c(=O)[nH]1","InChI=1S/C8H10N4OS2/c1-12-5-4(9-8(12)15-3)6(13)11-7(10-5)14-2/h1-3H3,(H,10,11,13)","pKa1",7.5,,"Conditions not stated","O5","Uncertain","R18",,,"purin-6(1H)-one, 2,8-bis(methylthio)-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4474","CSc1nc2c([nH]1)c(=O)nc(SC)n2C","InChI=1S/C8H10N4OS2/c1-12-5-4(9-7(10-5)14-2)6(13)11-8(12)15-3/h1-3H3,(H,9,10)","pKaH1",0.5,,"Conditions not stated","O5","Uncertain","R18",,,"purin-6(3H)-one, 2,8-bis(methylthio)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4474","CSc1nc2c([nH]1)c(=O)nc(SC)n2C","InChI=1S/C8H10N4OS2/c1-12-5-4(9-7(10-5)14-2)6(13)11-8(12)15-3/h1-3H3,(H,9,10)","pKa1",7.9,,"Conditions not stated","O5","Uncertain","R18",,,"purin-6(3H)-one, 2,8-bis(methylthio)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4475","CC(=O)Nc1ccc(S(N)(=O)=O)cc1","InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)","pKa1",10.02,20,"C=0.0025, I=0.1 (KCl), mixed constant","E3bg","Approximate","W33",,,"acetamide, N-(4-aminosulfonylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4477","CCOP(=O)(O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C8H10NO5P/c1-2-14-15(12,13)8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,12,13)","pKa1",2.5,"not_stated","mixed constant","E3d","Very uncertain","B175",,,"Ethyl hydrogen 4-nitrophenylphosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4479","O=P(O)(O)OCCOc1ccccc1Cl","InChI=1S/C8H10ClO5P/c9-7-3-1-2-4-8(7)13-5-6-14-15(10,11)12/h1-4H,5-6H2,(H2,10,11,12)","pKa2",6.58,20,"I=0.02","E3bg","Approximate","P60",,,"2-(2-Chlorophenoxy)ethyl dihydrogen phosphate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4480","O=P(O)(O)OCCOc1ccc(Cl)cc1","InChI=1S/C8H10ClO5P/c9-7-1-3-8(4-2-7)13-5-6-14-15(10,11)12/h1-4H,5-6H2,(H2,10,11,12)","pKa1",6.58,20,"I=0.02","E3bg","Approximate","P60",,,"2-(4-Chlorophenoxy)ethyl dihydrogen phosphate","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4481","CC[n+]1ccccc1C=NO.[I-]","InChI=1S/C8H10N2O.HI/c1-2-10-6-4-3-5-8(10)7-9-11;/h3-7H,2H2,1H3;1H","pKa1",8.1,"not_stated","C=0.04","E3bg","Uncertain","V36",,,"1-Ethylpyridinium iodide, 2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4482","CC(=NO)c1cccc[n+]1C.[I-]","InChI=1S/C8H10N2O.HI/c1-7(9-11)8-5-3-4-6-10(8)2;/h3-6H,1-2H3;1H","pKa1",9,"not_stated","C=0.04","E3bg","Uncertain","W36",,,"1-Methylpyridinium iodide, 2-(1-hydroxyimino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4483","Cc1ccc[n+](C)c1C=NO.[I-]","InChI=1S/C8H10N2O.HI/c1-7-4-3-5-10(2)8(7)6-9-11;/h3-6H,1-2H3;1H","pKa1",8.4,"not_stated","C=0.04","E3bg","Uncertain","W36",,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4484","Cc1cccc(C=NO)[n+]1C.[I-]","InChI=1S/C8H10N2O.HI/c1-7-4-3-5-8(6-9-11)10(7)2;/h3-6H,1-2H3;1H","pKa1",8.1,"not_stated","C=0.04","E3bg","Uncertain","W36",,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4485","Oc1cccc([SH2+])c1.[I-]","InChI=1S/C6H6OS.HI/c7-5-2-1-3-6(8)4-5;/h1-4,7-8H;1H","pKa1",7.67,"not_stated","I=0.01","E3ag","Uncertain","O2",,,"phenylsulfonium iodide, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4486","Oc1ccc([SH2+])cc1.[I-]","InChI=1S/C6H6OS.HI/c7-5-1-3-6(8)4-2-5;/h1-4,7-8H;1H","pKa1",7.33,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","E20",,,"phenylsulfonium iodide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4486","Oc1ccc([SH2+])cc1.[I-]","InChI=1S/C6H6OS.HI/c7-5-1-3-6(8)4-2-5;/h1-4,7-8H;1H","pKa1",7.3,"not_stated","I=0.01","E3ag","Uncertain","E20",,,"phenylsulfonium iodide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4487","COc1ccc[n+](C)c1C=NO.[I-]","InChI=1S/C8H10N2O2.HI/c1-10-5-3-4-8(12-2)7(10)6-9-11;/h3-6H,1-2H3;1H","pKa1",8.6,"not_stated","C=0.04","E3bg","Uncertain","W36",,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4488","O=C1NC(=S)NC12CCCCC2","InChI=1S/C8H12N2OS/c11-6-8(10-7(12)9-6)4-2-1-3-5-8/h1-5H2,(H2,9,10,11,12)","pKa1",8.79,18,"I=0.01","O5","Uncertain","E4",,,"1,3-Diazaspiro[4.5]decan-4-one, 2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","18+3", +"serjeant4489","CCOP(=O)(O)c1ccc(N)cc1","InChI=1S/C8H12NO3P/c1-2-12-13(10,11)8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3,(H,10,11)","pKa1",3.9,"not_stated","mixed constant","E3d","Very uncertain","B175",,,"Ethyl hydrogen 4-aminophenylphosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4491","O=P(O)(O)OCCCc1ccccn1","InChI=1S/C8H12NO4P/c10-14(11,12)13-7-3-5-8-4-1-2-6-9-8/h1-2,4,6H,3,5,7H2,(H2,10,11,12)","pKa1",5.6,25,"I=0.1(KNO3)","E3bg","Approximate","M115",,,"3-(2-Pyridyl)propyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4491","O=P(O)(O)OCCCc1ccccn1","InChI=1S/C8H12NO4P/c10-14(11,12)13-7-3-5-8-4-1-2-6-9-8/h1-2,4,6H,3,5,7H2,(H2,10,11,12)","pKa2",6.9,25,"I=0.1(KNO3)","E3bg","Approximate","M115",,,"3-(2-Pyridyl)propyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4491","O=P(O)(O)OCCCc1ccccn1","InChI=1S/C8H12NO4P/c10-14(11,12)13-7-3-5-8-4-1-2-6-9-8/h1-2,4,6H,3,5,7H2,(H2,10,11,12)","pKa1",5.09,80,"I=0.1(KNO3)","E3bg","Approximate","M115",,,"3-(2-Pyridyl)propyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4491","O=P(O)(O)OCCCc1ccccn1","InChI=1S/C8H12NO4P/c10-14(11,12)13-7-3-5-8-4-1-2-6-9-8/h1-2,4,6H,3,5,7H2,(H2,10,11,12)","pKa2",6.75,80,"I=0.1(KNO3)","E3bg","Approximate","M115",,,"3-(2-Pyridyl)propyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4492","O=C(O)CCNC(=S)C(=S)NCCC(=O)O","InChI=1S/C8H12N2O4S2/c11-5(12)1-3-9-7(15)8(16)10-4-2-6(13)14/h1-4H2,(H,9,15)(H,10,16)(H,11,12)(H,13,14)","pKa1",3.76,25,"C=0.07, I=1.0(KCl), mixed constants","E3bg","Approximate","C13",,,"4,7-Diazadecanedioic acid, 5,6-dithioxo-","['manual_inconsistent']",1,"Dithiooxamide, N,N'-bis(2-carboxyethyl)","serjeant",,"A",, +"serjeant4492","O=C(O)CCNC(=S)C(=S)NCCC(=O)O","InChI=1S/C8H12N2O4S2/c11-5(12)1-3-9-7(15)8(16)10-4-2-6(13)14/h1-4H2,(H,9,15)(H,10,16)(H,11,12)(H,13,14)","pKa2",4.74,25,"C=0.07, I=1.0(KCl), mixed constants","E3bg","Approximate","C13",,,"4,7-Diazadecanedioic acid, 5,6-dithioxo-","['manual_inconsistent']",1,"Dithiooxamide, N,N'-bis(2-carboxyethyl)","serjeant",,"A",, +"serjeant4492","O=C(O)CCNC(=S)C(=S)NCCC(=O)O","InChI=1S/C8H12N2O4S2/c11-5(12)1-3-9-7(15)8(16)10-4-2-6(13)14/h1-4H2,(H,9,15)(H,10,16)(H,11,12)(H,13,14)","pKa3",11.41,25,"C=0.0001, I=1.0(KCl), mixed constant","O5","Approximate","C13",,,"4,7-Diazadecanedioic acid, 5,6-dithioxo-","['manual_inconsistent']",1,"Dithiooxamide, N,N'-bis(2-carboxyethyl)","serjeant",,"A",, +"serjeant4492","O=C(O)CCNC(=S)C(=S)NCCC(=O)O","InChI=1S/C8H12N2O4S2/c11-5(12)1-3-9-7(15)8(16)10-4-2-6(13)14/h1-4H2,(H,9,15)(H,10,16)(H,11,12)(H,13,14)","pKa3",12.32,25,"By extrapolation from values at I=0.01-0.05","O5","Approximate","C13",,,"4,7-Diazadecanedioic acid, 5,6-dithioxo-","['manual_inconsistent']",1,"Dithiooxamide, N,N'-bis(2-carboxyethyl)","serjeant",,"A",, +"serjeant4492","O=C(O)CCNC(=S)C(=S)NCCC(=O)O","InChI=1S/C8H12N2O4S2/c11-5(12)1-3-9-7(15)8(16)10-4-2-6(13)14/h1-4H2,(H,9,15)(H,10,16)(H,11,12)(H,13,14)","pKa4",14.19,25,"C=0.0001, I=1.0(KCl), mixed constant","O7","Uncertain","C13",,,"4,7-Diazadecanedioic acid, 5,6-dithioxo-","['manual_inconsistent']",1,"Dithiooxamide, N,N'-bis(2-carboxyethyl)","serjeant",,"A",, +"serjeant4493","O=C(O)CSCCN(CC(=O)O)CC(=O)O","InChI=1S/C8H13NO6S/c10-6(11)3-9(4-7(12)13)1-2-16-5-8(14)15/h1-5H2,(H,10,11)(H,12,13)(H,14,15)","pKaH1",2.02,,"C=0.0005, I=0.1(KCl), mixed constants","E3bg","Uncertain","Y7",,,"3-Thia-6-azaoctanedioic acid, 6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid, N-[(2-carboxymethylthio)-ethyl]","serjeant",,"AH",, +"serjeant4493","O=C(O)CSCCN(CC(=O)O)CC(=O)O","InChI=1S/C8H13NO6S/c10-6(11)3-9(4-7(12)13)1-2-16-5-8(14)15/h1-5H2,(H,10,11)(H,12,13)(H,14,15)","pKa1",3.23,,"C=0.0005, I=0.1(KCl), mixed constants","E3bg","Uncertain","Y7",,,"3-Thia-6-azaoctanedioic acid, 6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid, N-[(2-carboxymethylthio)-ethyl]","serjeant",,"A",, +"serjeant4493","O=C(O)CSCCN(CC(=O)O)CC(=O)O","InChI=1S/C8H13NO6S/c10-6(11)3-9(4-7(12)13)1-2-16-5-8(14)15/h1-5H2,(H,10,11)(H,12,13)(H,14,15)","pKa2",9,,"C=0.0005, I=0.1(KCl), mixed constants","E3bg","Uncertain","Y7",,,"3-Thia-6-azaoctanedioic acid, 6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid, N-[(2-carboxymethylthio)-ethyl]","serjeant",,"A",, +"serjeant4495","OCCCNC(=S)C(=S)NCCCO","InChI=1S/C8H16N2O2S2/c11-5-1-3-9-7(13)8(14)10-4-2-6-12/h11-12H,1-6H2,(H,9,13)(H,10,14)","pKa1",11.27,25,"C=0.0001, I=1.0(NaClO4), mixed constant","O5","Approximate","J3",,,"4,7-Diazadecane-5,6-dithione, 1,10-dihydroxy-","['manual_inconsistent']",1,"Dithiooxamide, N,N'-bis(3-hydroxypropyl)","serjeant",,"A",, +"serjeant4495","OCCCNC(=S)C(=S)NCCCO","InChI=1S/C8H16N2O2S2/c11-5-1-3-9-7(13)8(14)10-4-2-6-12/h11-12H,1-6H2,(H,9,13)(H,10,14)","pKa2",14.29,25,"C=0.0001, I=1.0(NaClO4), mixed constant","O7","Uncertain","J3",,,"4,7-Diazadecane-5,6-dithione, 1,10-dihydroxy-","['manual_inconsistent']",1,"Dithiooxamide, N,N'-bis(3-hydroxypropyl)","serjeant",,"A","25 (assumed)", +"serjeant4495","OCCCNC(=S)C(=S)NCCCO","InChI=1S/C8H16N2O2S2/c11-5-1-3-9-7(13)8(14)10-4-2-6-12/h11-12H,1-6H2,(H,9,13)(H,10,14)","pKa1",11.37,25,"C=0.0001, I=1.0(NaClO4), mixed constant","O5, R4","Approximate","J3",,,"4,7-Diazadecane-5,6-dithione, 1,10-dihydroxy-","['manual_inconsistent']",1,"Dithiooxamide, N,N'-bis(3-hydroxypropyl)","serjeant",,"A","25 (assumed)", +"serjeant4497","CC(C)(C=O)C[N+](C)(C)C.[I-]","InChI=1S/C8H18NO.HI/c1-8(2,7-10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1","pKa1",13.6,30,"I=0.1 (KCl), pK of hydrate","E3bg","Very uncertain","E18",,,"N,N,N-Trimethyl, 2-formyl-2-methylpropylammonium iodide (Propanal, 2,2-dimethyl-3-(N,N,N-trimethylammonio-), iodide)-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant4499","CCC(C)P(O)(=S)C(C)CC","InChI=1S/C8H19OPS/c1-5-7(3)10(9,11)8(4)6-2/h7-8H,5-6H2,1-4H3,(H,9,11)","pKa1",3.1,20,"C=0.005, 7% ethanol 99.6% thione tautomer","E3bg","Uncertain","K6",,,"Bis(sec-butyl)phosphinothioic O-acid","['manual_no_smiles']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant4500","CC(C)(C)P(O)(=S)C(C)(C)C","InChI=1S/C8H19OPS/c1-7(2,3)10(9,11)8(4,5)6/h1-6H3,(H,9,11)","pKa1",3.91,20,"C=0.005, 7% ethanol 100% thione tautomer","E3bg","Uncertain","K6",,,"Bis(tert-butyl)phosphinothioic O-acid","['manual_no_smiles']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant4501","CCCCP(O)(=S)CCCC","InChI=1S/C8H19OPS/c1-3-5-7-10(9,11)8-6-4-2/h3-8H2,1-2H3,(H,9,11)","pKa1",2.62,20,"C=0.004-0.05, concentration constant","C2","Approximate","K63",,,"Dibutylphosphinothioic O-acid","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant4501","CCCCP(O)(=S)CCCC","InChI=1S/C8H19OPS/c1-3-5-7-10(9,11)8-6-4-2/h3-8H2,1-2H3,(H,9,11)","pKa1",2.91,20,"C=0.005, 7% ethanol 99.2% thione tautomer","E3bg","Uncertain","K6",,,"Dibutylphosphinothioic O-acid","['manual_no_smiles']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant4502","CC(C)CP(O)(=S)CC(C)C","InChI=1S/C8H19OPS/c1-7(2)5-10(9,11)6-8(3)4/h7-8H,5-6H2,1-4H3,(H,9,11)","pKa1",3.17,20,"C=0.005, 7% ethanol 99.5% thione tautomer","E3bg","Uncertain","K6",,,"Di-isobutylphosphinothioc O-acid","['manual_no_smiles']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant4503","CC[N+](CC)(CC)CC(=O)NBr","InChI=1S/C8H17BrN2O/c1-4-11(5-2,6-3)7-8(12)10-9/h4-7H2,1-3H3/p+1","pKa1",6.6,25,"C=0.02, I=0.1(KCl), mixed constant","E3bg","Uncertain","M66",,,"N,N,N-Triethyl, 2-hydroxyamino-2-oxo-ethylammonium bromide-","['OPSIN_nickname1', 'chemaxon_nickname1']",2,"Acetohydroxamic acid, 2-triethylammonio-, bromide","serjeant",,"A",, +"serjeant4504","CCCCOP(O)(=S)CC(C)C","InChI=1S/C8H19O2PS/c1-4-5-6-10-11(9,12)7-8(2)3/h8H,4-7H2,1-3H3,(H,9,12)","pKa1",2.2,20,"C=0.005, 7% ethanol 95% thione tautomer","E3bg","Uncertain","K6",,,"O-Butyl O-hydrogen isobutylphosphonothioate","['manual_inconsistent']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant4505","CCCCOP(=S)(S)OCCCC","InChI=1S/C8H19O2PS2/c1-3-5-7-9-11(12,13)10-8-6-4-2/h3-8H2,1-2H3,(H,12,13)","pKa1",1.83,20,"C=0.005, 7% ethanol, mixed constant","E3bg","Uncertain","K5, K6",,,"O,O-Dibutyl hydrogen phosphorodithioate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant4506","CC(C)COP(=S)(S)OCC(C)C","InChI=1S/C8H19O2PS2/c1-7(2)5-9-11(12,13)10-6-8(3)4/h7-8H,5-6H2,1-4H3,(H,12,13)","pKa1",1.79,20,"C=0.005, 7% ethanol","E3bg","Uncertain","K5, K6",,,"O,O-Di-isobutyl hydrogen phosphorodithioate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant4507","CCCCOP(O)(=S)OCCCC","InChI=1S/C8H19O3PS/c1-3-5-7-10-12(9,13)11-8-6-4-2/h3-8H2,1-2H3,(H,9,13)","pKa1",1.65,20,"C=0.005, 7% ethanol +62% thione tautomer","E3bg","Very uncertain","K6",,,"O,O-dibutyl hydrogen phosphorothioate","['manual_inconsistent']",1,,"serjeant",,"A",,"7% ethanol +62%" +"serjeant4508","CC(C)COP(O)(=S)OCC(C)C","InChI=1S/C8H19O3PS/c1-7(2)5-10-12(9,13)11-6-8(3)4/h7-8H,5-6H2,1-4H3,(H,9,13)","pKa1",1.55,20,"C=0.005, 7% ethanol 52% thiol tautomer","E3bg","Uncertain","K6",,,"O,O-Di-isobutyl O-hydrogen phosphorothioate","['manual_inconsistent']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant4509","O=S(=O)(O)CCCNCCNCCCS(=O)(=O)O","InChI=1S/C8H20N2O6S2/c11-17(12,13)7-1-3-9-5-6-10-4-2-8-18(14,15)16/h9-10H,1-8H2,(H,11,12,13)(H,14,15,16)","pKa1",6.65,18,"C<0.02, mixed constants",,"Very uncertain","J12",,,"4,7-Diazadecane-1,10-disulfonic acid","['manual_inconsistent']",1,"EDPS; N,N-Bis(3-sulfopropyl)ethylenediamine","serjeant",,"A",, +"serjeant4509","O=S(=O)(O)CCCNCCNCCCS(=O)(=O)O","InChI=1S/C8H20N2O6S2/c11-17(12,13)7-1-3-9-5-6-10-4-2-8-18(14,15)16/h9-10H,1-8H2,(H,11,12,13)(H,14,15,16)","pKa2",9.8,18,"C<0.02, mixed constants",,"Very uncertain","J12",,,"4,7-Diazadecane-1,10-disulfonic acid","['manual_inconsistent']",1,"EDPS; N,N-Bis(3-sulfopropyl)ethylenediamine","serjeant",,"A",, +"serjeant4510","CCP(=O)(CC)NP(=O)(CC)CC","InChI=1S/C8H21NO2P2/c1-5-12(10,6-2)9-13(11,7-3)8-4/h5-8H2,1-4H3,(H,9,10,11)","pKa1",6.36,20,"C=0.005, 7% ethanol, mixed constant","E3bg","Uncertain","G19",,,"diethylphosphinamidate, N-diethylphosphinyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant4511","CCOP(=O)(NP(=O)(OCC)OCC)OCC","InChI=1S/C8H21NO6P2/c1-5-12-16(10,13-6-2)9-17(11,14-7-3)15-8-4/h5-8H2,1-4H3,(H,9,10,11)","pKa1",4.45,20,"C=0.005, 7% ethanol, mixed constant","E3bg","Uncertain","G19",,,"O,O-Diethyl phosphoramidate, N-diethoxyphosphinyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant4513","F[B-](F)(F)F.N#[N+]c1ccc(CC(=O)O)cc1","InChI=1S/C8H6N2O2.BF4/c9-10-7-3-1-6(2-4-7)5-8(11)12;2-1(3,4)5/h1-4H,5H2;/q;-1/p+1","pKa1",3.24,25,"Mixed constant","E3bg","Uncertain","L36",,,"benzenediazonium fluoborate, 4-carboxymethyl-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant4514","O=[N+]([O-])c1ccc(P(=O)(O)OCC(F)(F)F)cc1","InChI=1S/C8H7F3NO5P/c9-8(10,11)5-17-18(15,16)7-3-1-6(2-4-7)12(13)14/h1-4H,5H2,(H,15,16)","pKa1",2.5,"not_stated","Mixed constant","E3d","Very uncertain","B175",,,"2,2,2-Trifluoroethyl hydrogen 4-nitrophenylphosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4516","O=C1CC(=O)c2ccccc21","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","pKa1",7.2,18,"1% ethanol, mixed constant","O5 or E3d","Uncertain","W25",,,"1,3-Indandione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","18+2","1% ethanol" +"serjeant4516","O=C1CC(=O)c2ccccc21","InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","pKa1",7.41,"not_stated","1% methanol","E3bg","Uncertain","G46",,,"1,3-Indandione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% methanol" +"serjeant4517","O=C(O)C#Cc1ccccc1","InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)","pKa1",2.23,25,"C=0.005, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"propynoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4518","O=c1ccoc2cccc(O)c12","InChI=1S/C9H6O3/c10-6-2-1-3-8-9(6)7(11)4-5-12-8/h1-5,10H","pKa1",10.75,,,"O",,"M124",,,"4H-Benzopyran-4-one, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4519","O=C1c2ccccc2C(=O)C1(O)O","InChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13H","pKa1",8.82,30,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","E18",,,"3-Indandione, 2,2-dihydroxy-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,"Ninhydrin","serjeant",,"A",, +"serjeant4520","O=C(O)c1cccc(C(=O)O)c1C(=O)O","InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)","pKa1",2.84,25,"I=0.1(KCl)","E3bg","Approximate","Y9",,,"1,2,3-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Hemimellitic acid","serjeant",,"A",, +"serjeant4520","O=C(O)c1cccc(C(=O)O)c1C(=O)O","InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)","pKa2",4.26,25,"I=0.1(KCl)","E3bg","Approximate","Y9",,,"1,2,3-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Hemimellitic acid","serjeant",,"A",, +"serjeant4520","O=C(O)c1cccc(C(=O)O)c1C(=O)O","InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)","pKa3",6.17,25,"I=0.1(KCl)","E3bg","Approximate","Y9",,,"1,2,3-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Hemimellitic acid","serjeant",,"A",, +"serjeant4521","O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1","InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)","pKa1",2.64,25,"I=0.1(KCl)","E3bg","Uncertain","Y9",,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Trimellitic acid","serjeant",,"A",, +"serjeant4521","O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1","InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)","pKa2",4.15,25,"I=0.1(KCl)","E3bg","Approximate","Y9",,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Trimellitic acid","serjeant",,"A","25 (assumed)", +"serjeant4521","O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1","InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)","pKa3",5.67,25,"I=0.1(KCl)","E3bg","Approximate","Y9",,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Trimellitic acid","serjeant",,"A","25 (assumed)", +"serjeant4521","O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1","InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)","pKa1",2.42,25,"I=0.1(KCl)","E3bg","Uncertain","Y9",,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Trimellitic acid","serjeant",,"A","25 (assumed)", +"serjeant4521","O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1","InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)","pKa2",3.71,25,"I=0.1(KCl)","E3bg","Approximate","Y9",,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Trimellitic acid","serjeant",,"A",, +"serjeant4521","O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1","InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)","pKa3",5.01,25,"I=0.1(KCl)","E3bg","Approximate","Y9",,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Trimellitic acid","serjeant",,"A",, +"serjeant4522","O=C(O)c1cccc(O)c(=O)c1C(=O)O","InChI=1S/C9H6O6/c10-5-3-1-2-4(8(12)13)6(7(5)11)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)","pKa1",3.24,25,"C=0.001","E3bg","Approximate","T5",,,"1,3,5-Cycloheptatriene-1,2-dicarboxylic acid, 6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4522","O=C(O)c1cccc(O)c(=O)c1C(=O)O","InChI=1S/C9H6O6/c10-5-3-1-2-4(8(12)13)6(7(5)11)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)","pKa2",6.26,25,"C=0.001","E3bg","Approximate","T5",,,"1,3,5-Cycloheptatriene-1,2-dicarboxylic acid, 6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4522","O=C(O)c1cccc(O)c(=O)c1C(=O)O","InChI=1S/C9H6O6/c10-5-3-1-2-4(8(12)13)6(7(5)11)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)","pKa3",8.57,25,"C=0.001","E3bg","Approximate","T5",,,"1,3,5-Cycloheptatriene-1,2-dicarboxylic acid, 6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4523","O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O","InChI=1S/C9H6O7/c10-6-2-4(8(13)14)3(7(11)12)1-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)","pKa1",1.86,25,"C=0.002, I=0.1, concentration constants","E3bg","Uncertain","P85",,,"5-hydroxy- 1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4523","O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O","InChI=1S/C9H6O7/c10-6-2-4(8(13)14)3(7(11)12)1-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)","pKa2",3.39,25,"C=0.002, I=0.1, concentration constants","E3bg","Uncertain","P85",,,"5-hydroxy- 1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4523","O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O","InChI=1S/C9H6O7/c10-6-2-4(8(13)14)3(7(11)12)1-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)","pKa3",5.3,25,"C=0.002, I=0.1, concentration constants","E3bg","Uncertain","P85",,,"5-hydroxy- 1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4524","O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1","InChI=1S/C9H6O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)","pKa1",2.77,25,"C=0.002, I=0.1, concentration constants","E3bg","Uncertain","P85",,,"1,3,5-Benzenetricarboxylic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Hydroxytrimesic acid","serjeant",,"A",, +"serjeant4524","O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1","InChI=1S/C9H6O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)","pKa2",3.93,25,"C=0.002, I=0.1, concentration constants","E3bg","Uncertain","P85",,,"1,3,5-Benzenetricarboxylic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Hydroxytrimesic acid","serjeant",,"A",, +"serjeant4524","O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1","InChI=1S/C9H6O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)","pKa3",4.88,25,"C=0.002, I=0.1, concentration constants","E3bg","Uncertain","P85",,,"1,3,5-Benzenetricarboxylic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Hydroxytrimesic acid","serjeant",,"A",, +"serjeant4525","N#Cc1ccc2[nH]ccc2c1","InChI=1S/C9H6N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H","pKa1",15.24,25,"C=0.0001","O7","Uncertain","T21",,,"5-Indolecarbonitrile","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4525","N#Cc1ccc2[nH]ccc2c1","InChI=1S/C9H6N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H","pK(NH)",15.24,25,"In aq. KOH, H_ scale","O7","Uncertain","Y2",,,"5-Indolecarbonitrile","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"other",,"KOH" +"serjeant4526","Cc1cc2c(O)cccc2o1","InChI=1S/C9H8O2/c1-6-5-7-8(10)3-2-4-9(7)11-6/h2-5,10H,1H3","pKa1",9.31,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]furan-4-ol, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant4527","Cc1coc2cccc(O)c12","InChI=1S/C9H8O2/c1-6-5-11-8-4-2-3-7(10)9(6)8/h2-5,10H,1H3","pKa1",9.65,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]furan-4-ol, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant4528","O=C1CCc2cc(O)ccc21","InChI=1S/C9H8O2/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5,10H,1,4H2","pKa1",7.53,25,"I=0.1(NaClO4), concentration constant","O5","Approximate","M18",,,"1-Indanone, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4529","O=C1CCc2cccc(O)c21","InChI=1S/C9H8O2/c10-7-3-1-2-6-4-5-8(11)9(6)7/h1-3,10H,4-5H2","pKa1",8.43,25,"I=0.1(NaClO4), concentration constant","O5","Approximate","M18",,,"1-Indanone, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4530a","C1(=CC=CC=C1)\C=C/C(=O)O","InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6-","pKa1",3.93,25,,"E3bg","Approximate","M10",,,"propenoic acid, 3-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Cinnamic acid","serjeant",,"A",, +"serjeant4530b","C1(=CC=CC=C1)/C=C/C(=O)O","InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+","pKa1",4.5,25,,"E3bg","Approximate","M10",,,"propenoic acid, 3-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Cinnamic acid","serjeant",,"A","25 (assumed)", +"serjeant4530b","C1(=CC=CC=C1)/C=C/C(=O)O","InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+","pKa1",4.42,25,,"O5, R4","Approximate","N34",,,"propenoic acid, 3-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Cinnamic acid","serjeant",,"A",, +"serjeant4531","CC(=O)c1ccccc1C(=O)O","InChI=1S/C9H8O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3,(H,11,12)","pKa1",4.126,25,"C=0.00022-0.00214","C2, R1c","Reliable","B122",,,"benzoic acid, 2-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4531","CC(=O)c1ccccc1C(=O)O","InChI=1S/C9H8O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3,(H,11,12)","pKa1",4.12,25,"I=0.02","E3bg","Approximate","H18",,,"benzoic acid, 2-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4532","CC(=O)c1cccc(C(=O)O)c1","InChI=1S/C9H8O3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3,(H,11,12)","pKa1",3.827,25,"C=0.00023-0.00146","C2, R1c","Reliable","B122",,,"benzoic acid, 3-acetyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4533","CC(=O)c1ccc(C(=O)O)cc1","InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)","pKa1",3.7,25,"C=0.00017-0.00174","C2, R1c","Reliable","B122",,,"benzoic acid, 4-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4534","CC(=O)c1cccc(=O)c(O)c1","InChI=1S/C9H8O3/c1-6(10)7-3-2-4-8(11)9(12)5-7/h2-5H,1H3,(H,11,12)","pKa1",5.41,,"I=2.0","O5","Approximate","O16",,,"2,4,6-Cycloheptatrien-1-one, 4-acetyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4535a","OC1=C(C=CC=C1)\C=C/C(=O)O","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5-","pKa2",10.66,25,"C=0.00012, anion formed from hydrolysis of coumarin; coumarin <=H2O=> coumarinic acid anion <=K2=> dianion + H[+]","O5","Uncertain","M62",,,"propenoic acid, 3-(2-hydroxyphenyl)-","['manual_inconsistent']",1,"Coumarinic acid","serjeant",,"A",, +"serjeant4536","O=C(O)/C=C/c1ccc(O)cc1","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","pKa1",4.64,25,,"O5, R4","Approximate","N34",,,"propenoic acid, 3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"p-Coumaric acid","serjeant",,"A",, +"serjeant4536","O=C(O)/C=C/c1ccc(O)cc1","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","pKa2",9.45,25,,"O5, R4","Approximate","N34",,,"propenoic acid, 3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"p-Coumaric acid","serjeant",,"A",, +"serjeant4538","O=C(O)Cc1ccccc(O)c1=O","InChI=1S/C9H8O4/c10-7-4-2-1-3-6(9(7)13)5-8(11)12/h1-4H,5H2,(H,10,13)(H,11,12)","pKa1",4.52,25,"C=0.001","E3bg","Approximate","T5",,,"acetic acid, (6-hydroxy-7-oxo-1,3,5-cycloheptatrien-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4538","O=C(O)Cc1ccccc(O)c1=O","InChI=1S/C9H8O4/c10-7-4-2-1-3-6(9(7)13)5-8(11)12/h1-4H,5H2,(H,10,13)(H,11,12)","pKa2",8.77,25,"C=0.001","E3bg","Approximate","T5",,,"acetic acid, (6-hydroxy-7-oxo-1,3,5-cycloheptatrien-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4539","Cc1ccc(C(=O)O)c(C(=O)O)c1","InChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)","pKa1",3.04,30,"I=0.1 (KCl), concentration constants","E3bg, R3d","Approximate","N6",,,"1,2-Benzenedicarboxylic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4539","Cc1ccc(C(=O)O)c(C(=O)O)c1","InChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)","pKa2",5.26,30,"I=0.1 (KCl), concentration constants","E3bg, R3d","Approximate","N6",,,"1,2-Benzenedicarboxylic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4540","CC(=O)Oc1ccccc1C(=O)O","InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)","pKa1",3.38,25,"I=1.0(KCl), mixed constant","O5","Approximate","S4",,,"benzoic acid, 2-acetoxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Aspirin","serjeant",,"A",, +"serjeant4541","CC(=O)Oc1ccc(C(=O)O)cc1","InChI=1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)","pKa1",3.92,25,"I=1.0(KCl), mixed constant","O5","Approximate","S4",,,"benzoic acid, 4-acetoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4542","O=C(O)c1ccc2c(c1)OCCO2","InChI=1S/C9H8O4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H,10,11)","pKa1",4.35,25,"C=0.003, 5% ethanol","E3bg","Uncertain","B190",,,"benzoic acid, 3,4-ethylenedioxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"5% ethanol" +"serjeant4543","O=C(O)C1=C(C(=O)O)C2C=CC1C2","InChI=1S/C9H8O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-5H,3H2,(H,10,11)(H,12,13)","pKa1",1.32,25,"C=0.05-0.09","E3bg","Approximate","M11",,,"Bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4543","O=C(O)C1=C(C(=O)O)C2C=CC1C2","InChI=1S/C9H8O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-5H,3H2,(H,10,11)(H,12,13)","pKa2",7.77,25,"C=0.005-0.009","E3bg","Approximate","M11",,,"Bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant4544","Cc1cccc(=O)c(O)c1C(=O)O","InChI=1S/C9H8O4/c1-5-3-2-4-6(10)8(11)7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)","pKa1",2.48,25,"I=0.2(NaClO4), concentration constants","E3bg","Approximate","G53, G54",,,"1,4,6-Cycloheptatriene-1-carboxylic acid, 2-hydroxy-7-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4544","Cc1cccc(=O)c(O)c1C(=O)O","InChI=1S/C9H8O4/c1-5-3-2-4-6(10)8(11)7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)","pKa2",7.45,25,"I=0.2(NaClO4), concentration constants","E3bg","Approximate","G53, G54",,,"1,4,6-Cycloheptatriene-1-carboxylic acid, 2-hydroxy-7-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4545","Cc1cccc(O)c(=O)c1C(=O)O","InChI=1S/C9H8O4/c1-5-3-2-4-6(10)8(11)7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)","pKa1",3.15,25,"C=0.001","E3bg","Approximate","T5",,,"1,3,5-Cycloheptatriene-1-carboxylic acid, 6-hydroxy-2-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4545","Cc1cccc(O)c(=O)c1C(=O)O","InChI=1S/C9H8O4/c1-5-3-2-4-6(10)8(11)7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)","pKa2",8.29,25,"C=0.001","E3bg","Approximate","T5",,,"1,3,5-Cycloheptatriene-1-carboxylic acid, 6-hydroxy-2-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4546","O=C(O)C(C(=O)O)c1ccccc1","InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)","pKa1",2.52,25,,"E3bg","Approximate","G23",,,"propanedioic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4546","O=C(O)C(C(=O)O)c1ccccc1","InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)","pKa2",5.59,25,,"E3bg","Approximate","G23",,,"propanedioic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4546","O=C(O)C(C(=O)O)c1ccccc1","InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)","pKa1",3.02,25,,"E3bg","Approximate","G23",,,"propanedioic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant4546","O=C(O)C(C(=O)O)c1ccccc1","InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)","pKa2",5.96,25,,"E3bg","Approximate","G23",,,"propanedioic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant4547a","OC1=C(C=CC(=C1)O)\C=C/C(=O)O","InChI=1S/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-","pKa1",4.1,30,"I=1.0(LiCl), mixed constant","O5","Approximate","H36",,,"3-(2,4-dihydroxyphenyl) Propenoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4548a","OC1=C(C=C(C=C1)O)\C=C/C(=O)O","InChI=1S/C9H8O4/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-1-","pKa1",3.69,30,"I=1.0(LiCl), mixed constant","O5","Approximate","H36",,,"3-(2,5-dihydroxyphenyl) Propenoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4549","O=C(O)C=Cc1ccc(O)c(O)c1","InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)","pKa1",4.62,25,"I=0.05(KNO3)","E3bg","Approximate","T39",,,"propenoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4549","O=C(O)C=Cc1ccc(O)c(O)c1","InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)","pKa2",9.07,25,"I=0.05(KNO3)","E3bg","Approximate","T39",,,"propenoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4549","O=C(O)C=Cc1ccc(O)c(O)c1","InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)","pKa1",4.49,25,"I=0.05(KNO3)","E3bg","Approximate","T39",,,"propenoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant4549","O=C(O)C=Cc1ccc(O)c(O)c1","InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)","pKa2",8.76,25,"I=0.05(KNO3)","E3bg","Approximate","T39",,,"propenoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant4550","O=C(O)COc1ccccc1C(=O)O","InChI=1S/C9H8O5/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)","pKa1",2.51,25,"I=0.1(NaClO4), concentration constants","E3bg, R3f","Approximate","S133",,,"acetic acid, 2-(2-carboxyphenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4550","O=C(O)COc1ccccc1C(=O)O","InChI=1S/C9H8O5/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)","pKa2",4.36,25,"I=0.1(NaClO4), concentration constants","E3bg, R3f","Approximate","S133",,,"acetic acid, 2-(2-carboxyphenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4551","O=C(O)COC(=O)c1ccc(O)cc1","InChI=1S/C9H8O5/c10-7-3-1-6(2-4-7)9(13)14-5-8(11)12/h1-4,10H,5H2,(H,11,12)","pKa1",3.14,,,"E",,"C74",,,"acetic acid, 4-hydroxybenzoyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4552","COc1ccc(C(=O)O)c(C(=O)O)c1","InChI=1S/C9H8O5/c1-14-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)","pKa1",2.67,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","Y10",,,"1,2-Benzenedicarboxylic acid 4-methoxy-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant4552","COc1ccc(C(=O)O)c(C(=O)O)c1","InChI=1S/C9H8O5/c1-14-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)","pKa2",5.16,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","Y10",,,"1,2-Benzenedicarboxylic acid 4-methoxy-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant4553","CCOC(=O)c1cc(=O)cc(C(=O)O)o1","InChI=1S/C9H8O6/c1-2-14-9(13)7-4-5(10)3-6(15-7)8(11)12/h3-4H,2H2,1H3,(H,11,12)","pKa1",1.28,25,,"C1","Approximate","S10",,,"4H-Pyran-2-carboxylic acid, 6-ethoxycarbonyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4554","Cc1c[nH]c2ccccc12","InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3","pKa1",16.6,25,"In aq. KOH, H_ scale","O7","Very uncertain","Y3",,,"indole, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Skatole","serjeant",,"A",,"KOH" +"serjeant4555","C=CCc1ccccc1O","InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2","pKa1",10.29,25,,"O5","Approximate","O7",,,"phenol, 2-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4556","C=CCc1ccc(O)cc1","InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2","pKa1",10.23,25,"C=0.0003","O5","Approximate","B120",,,"phenol, 4-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4557b","C(=C\C)/C1=CC=C(C=C1)O","InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2-7,10H,1H3/b3-2+","pKa1",9.82,25,"C=0.0003 +Decomposition reported","O5, R4","Approximate","L49",,,"phenol, 4-(1-propenyl)-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4557","CC=Cc1ccc(O)cc1","InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2-7,10H,1H3","pKa1",9.8,25,"C=0.0003 +Decomposition reported","O5","Uncertain","B120",,,"phenol, 4-(1-propenyl)-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4558","Cc1ccc(CC(=O)O)cc1","InChI=1S/C9H10O2/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",4.361,25,,"C2, R1a/R1b","Reliable","F18",,,"acetic acid, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4558","Cc1ccc(CC(=O)O)cc1","InChI=1S/C9H10O2/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",4.147,25,"P=1000 (bar)","C2, R1a/R1b","Reliable","F18",,,"acetic acid, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant","1000 (bar)","A",, +"serjeant4558","Cc1ccc(CC(=O)O)cc1","InChI=1S/C9H10O2/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.965,25,"P=2000 (bar)","C2, R1a/R1b","Reliable","F18",,,"acetic acid, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant","2000 (bar)","A",, +"serjeant4558","Cc1ccc(CC(=O)O)cc1","InChI=1S/C9H10O2/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.808,25,"P=3000 (bar)","C2, R1a/R1b","Reliable","F18",,,"acetic acid, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant","3000 (bar)","A",, +"serjeant4559","CC(=O)c1cccc(C)c1O","InChI=1S/C9H10O2/c1-6-4-3-5-8(7(2)10)9(6)11/h3-5,11H,1-2H3","pKa1",9.14,25,,"E3bg","Approximate","F25",,,"acetophenone, 2-hydroxy-3-methyl-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4560","Cc1cc(C=O)cc(C)c1O","InChI=1S/C9H10O2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-5,11H,1-2H3","pKa1",7.74,25,"C=0.0017","E3bg","Approximate","F16",,,"benzaldehyde, 4-hydroxy-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4561","Cc1cccc(C(=O)O)c1C","InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",3.716,25,"I=0.004-0.007","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4561","Cc1cccc(C(=O)O)c1C","InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",3.8,25,"I=0.004-0.007","E3bg","Approximate","L76",,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4561","Cc1cccc(C(=O)O)c1C","InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",3.667,15,"I=0.004-0.007","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4561","Cc1cccc(C(=O)O)c1C","InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",3.678,20,"I=0.004-0.007","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4561","Cc1cccc(C(=O)O)c1C","InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",3.743,30,"I=0.004-0.007","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4561","Cc1cccc(C(=O)O)c1C","InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",3.755,35,"I=0.004-0.007","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4561","Cc1cccc(C(=O)O)c1C","InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",3.79,40,"I=0.004-0.007","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4562","Cc1ccc(C(=O)O)c(C)c1","InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)","pKa1",4.219,25,"I=0.008","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4562","Cc1ccc(C(=O)O)c(C)c1","InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)","pKa1",4.3,25,"I=0.008","E3bg","Approximate","L76",,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4562","Cc1ccc(C(=O)O)c(C)c1","InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)","pKa1",4.159,15,"I=0.008","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4562","Cc1ccc(C(=O)O)c(C)c1","InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)","pKa1",4.178,20,"I=0.008","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4562","Cc1ccc(C(=O)O)c(C)c1","InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)","pKa1",4.249,30,"I=0.008","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4562","Cc1ccc(C(=O)O)c(C)c1","InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)","pKa1",4.27,35,"I=0.008","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4562","Cc1ccc(C(=O)O)c(C)c1","InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)","pKa1",4.288,40,"I=0.008","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4563","Cc1ccc(C)c(C(=O)O)c1","InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",4.001,25,"I=0.006","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4563","Cc1ccc(C)c(C(=O)O)c1","InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",4.04,25,"I=0.006","E3bg","Approximate","L76",,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4563","Cc1ccc(C)c(C(=O)O)c1","InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",3.91,15,"I=0.006","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4563","Cc1ccc(C)c(C(=O)O)c1","InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",3.952,20,"I=0.006","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4563","Cc1ccc(C)c(C(=O)O)c1","InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",4.016,30,"I=0.006","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4563","Cc1ccc(C)c(C(=O)O)c1","InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",4.039,35,"I=0.006","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4563","Cc1ccc(C)c(C(=O)O)c1","InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",4.07,40,"I=0.006","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4564","Cc1cccc(C)c1C(=O)O","InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",3.354,25,"I=0.05","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4564","Cc1cccc(C)c1C(=O)O","InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",3.26,25,"I=0.05","E3bg","Approximate","L76",,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4564","Cc1cccc(C)c1C(=O)O","InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",3.242,15,"I=0.05","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4564","Cc1cccc(C)c1C(=O)O","InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",3.293,20,"I=0.05","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4564","Cc1cccc(C)c1C(=O)O","InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",3.423,30,"I=0.05","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4564","Cc1cccc(C)c1C(=O)O","InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",3.451,35,"I=0.05","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4564","Cc1cccc(C)c1C(=O)O","InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",3.466,40,"I=0.05","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4565","Cc1ccc(C(=O)O)cc1C","InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)","pKa1",4.5,25,"I=0.005","E3bg","Approximate","L76",,,"benzoic acid, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4566","Cc1cc(C)cc(C(=O)O)c1","InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",4.298,25,"I=0.06","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4566","Cc1cc(C)cc(C(=O)O)c1","InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",4.39,25,"I=0.06","E3bg","Approximate","L76",,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4566","Cc1cc(C)cc(C(=O)O)c1","InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",4.295,15,"I=0.06","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4566","Cc1cc(C)cc(C(=O)O)c1","InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",4.3,20,"I=0.06","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4566","Cc1cc(C)cc(C(=O)O)c1","InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",4.31,30,"I=0.06","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4566","Cc1cc(C)cc(C(=O)O)c1","InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",4.304,35,"I=0.06","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4566","Cc1cc(C)cc(C(=O)O)c1","InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",4.307,40,"I=0.06","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4567","CCCCC#CC#CC(=O)O","InChI=1S/C9H10O2/c1-2-3-4-5-6-7-8-9(10)11/h2-4H2,1H3,(H,10,11)","pKa1",1.89,25,"C=0.01, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"2,4-Nonadiynoic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4568","CC(C(=O)O)c1ccccc1","InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)","pKa1",4.3,25,,"E3bg","Uncertain","C57",,,"propanoic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4569","O=C(O)CCc1ccccc1","InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)","pKa1",4.664,25,"m=0.005-0.02","E1cg, R4","Reliable","K30",,,"propanoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4569","O=C(O)CCc1ccccc1","InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)","pKa1",4.71,25,"C=0.0008","E3bg","Approximate","T55",,,"propanoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4569","O=C(O)CCc1ccccc1","InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)","pKa1",4.67,25,"C=0.0008","E3ag","Approximate","H48","Values in mixed solvents are also given",,"propanoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4569","O=C(O)CCc1ccccc1","InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)","pKa1",4.708,25,"C=0.01","E3bg","Approximate","P12","Values in mixed solvents are also given",,"propanoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4570","COc1ccc(CC(=O)O)cc1","InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",4.356,25,,"C2, R1a/b","Reliable","F18",,,"acetic acid, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4570","COc1ccc(CC(=O)O)cc1","InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",4.146,25,"P=1000 (bar)","C2, R1a/b","Reliable","F18",,,"acetic acid, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant","1000 (bar)","A",, +"serjeant4570","COc1ccc(CC(=O)O)cc1","InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.967,25,"P=2000 (bar)","C2, R1a/b","Reliable","F18",,,"acetic acid, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant","2000 (bar)","A",, +"serjeant4570","COc1ccc(CC(=O)O)cc1","InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.811,25,"P=3000 (bar)","C2, R1a/b","Reliable","F18",,,"acetic acid, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant","3000 (bar)","A",, +"serjeant4571","COc1cccc(C(C)=O)c1O","InChI=1S/C9H10O3/c1-6(10)7-4-3-5-8(12-2)9(7)11/h3-5,11H,1-2H3","pKa1",10,25,"I=0.01","E3bg","Approximate","L48",,,"acetophenone, 2-hydroxy-3-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4572","COc1cc(C)cc(C=O)c1O","InChI=1S/C9H10O3/c1-6-3-7(5-10)9(11)8(4-6)12-2/h3-5,11H,1-2H3","pKa1",8.04,25,"I=0.01","E3bg","Approximate","L43",,,"benzaldehyde, 2-hydroxy-3-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4573","Cc1ccc(C)c(C(=O)O)c1O","InChI=1S/C9H10O3/c1-5-3-4-6(2)8(10)7(5)9(11)12/h3-4,10H,1-2H3,(H,11,12)","pKa1",3.23,25,"I=0.1(KCl), mixed constants","E3bg","Approximate","F35a",,,"benzoic acid, 2-hydroxy-3,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4573","Cc1ccc(C)c(C(=O)O)c1O","InChI=1S/C9H10O3/c1-5-3-4-6(2)8(10)7(5)9(11)12/h3-4,10H,1-2H3,(H,11,12)","pKa2",12.32,25,"I=0.1(KCl), mixed constants","O5","Approximate","F35a",,,"benzoic acid, 2-hydroxy-3,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant4574","COc1c(C)cccc1C(=O)O","InChI=1S/C9H10O3/c1-6-4-3-5-7(9(10)11)8(6)12-2/h3-5H,1-2H3,(H,10,11)","pKa1",3.84,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P27",,,"benzoic acid, 2-methoxy-3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4575","COc1cc(C)ccc1C(=O)O","InChI=1S/C9H10O3/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2H3,(H,10,11)","pKa1",4.38,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P25",,,"benzoic acid, 2-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant4576","COc1ccc(C)cc1C(=O)O","InChI=1S/C9H10O3/c1-6-3-4-8(12-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",4.2,20,"Calculated value",,"Uncertain","P24",,,"benzoic acid, 2-methoxy-5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4577","COc1cccc(C)c1C(=O)O","InChI=1S/C9H10O3/c1-6-4-3-5-7(12-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",3.46,20,"C=0.001, 1% ethanol","E3bg","Approximate","P23",,,"benzoic acid, 2-methoxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4578","COc1cccc(C(=O)O)c1C","InChI=1S/C9H10O3/c1-6-7(9(10)11)4-3-5-8(6)12-2/h3-5H,1-2H3,(H,10,11)","pKa1",3.72,20,"C=0.001, 1% ethanol","E3bg","Approximate","P22",,,"benzoic acid, 3-methoxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4579","COc1cc(C(=O)O)ccc1C","InChI=1S/C9H10O3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3,(H,10,11)","pKa1",4.13,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24",,,"benzoic acid, 3-methoxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% ethanol" +"serjeant4580","COc1ccc(C)c(C(=O)O)c1","InChI=1S/C9H10O3/c1-6-3-4-7(12-2)5-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",3.84,20,"C=0.001, 1% ethanol","E3bg","Approximate","P22",,,"benzoic acid, 5-methoxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4581","COc1ccc(C(=O)O)c(C)c1","InChI=1S/C9H10O3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",4.54,20,"C=0.001, 1% ethanol","E3bg","Approximate","P23",,,"benzoic acid, 4-methoxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4582","COc1ccc(C(=O)O)cc1C","InChI=1S/C9H10O3/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3,(H,10,11)","pKa1",4.35,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P26",,,"benzoic acid, 4-methoxy-3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4583","CCOC(=O)c1ccccc1O","InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3","pKa1",10.34,1,"C=0.002, I=0.1(KCl), mixed constant","O5","Approximate","H33","Thermodynamic quantities are derived from the results",,"Ethyl 2-hydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4583","CCOC(=O)c1ccccc1O","InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3","pKa1",9.92,25,"C=0.002, I=0.1(KCl), mixed constant","O5","Approximate","H33","Thermodynamic quantities are derived from the results",,"Ethyl 2-hydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4583","CCOC(=O)c1ccccc1O","InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3","pKa1",9.65,45,"C=0.002, I=0.1(KCl), mixed constant","O5","Approximate","H33","Thermodynamic quantities are derived from the results",,"Ethyl 2-hydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4584","CCOC(=O)c1cccc(O)c1","InChI=1S/C9H10O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3","pKa1",9.1,25,,"O5","Approximate","C71",,,"Ethyl 3-hydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4585","CCOC(=O)c1ccc(O)cc1","InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3","pKa1",8.5,25,,"O5","Approximate","C70",,,"Ethyl 4-hydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4585","CCOC(=O)c1ccc(O)cc1","InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3","pKa1",8.44,1,"C=0.002, I=0.1(KCl), mixed constant","O5","Approximate","H33","Thermodynamic quantities are derived from the results",,"Ethyl 4-hydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4585","CCOC(=O)c1ccc(O)cc1","InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3","pKa1",8.34,25,"C=0.002, I=0.1(KCl), mixed constant","O5","Approximate","H33","Thermodynamic quantities are derived from the results",,"Ethyl 4-hydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4586","O=C(O)CCc1ccccc1O","InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)","pKa1",4.75,25,"C=0.01","E3bg","Approximate","B114",,,"propanoic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4587","O=C(O)CCOc1ccccc1","InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)","pKa1",4.32,25,"C=0.01","E3bg","Approximate","B113","Values in mixed solvents are also given",,"propanoic acid, 3-phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4588","COc1ccccc1C(O)C(=O)O","InChI=1S/C9H10O4/c1-13-7-5-3-2-4-6(7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)","pKa1",3.64,25,"C=0.01, mixed constant","E3bg","Approximate","K36",,,"acetic acid, 2-hydroxy-2-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4589","COc1ccc(C(O)C(=O)O)cc1","InChI=1S/C9H10O4/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)","pKa1",3.42,25,"C=0.01, mixed constant","E3bg","Uncertain","K36",,,"acetic acid, 2-hydroxy-2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4590","COc1cc(CC(=O)O)ccc1O","InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)","pKa1",4.41,25,,"C1","Approximate","N34",,,"acetic acid, 2-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Homovanillic acid","serjeant",,"A",, +"serjeant4590","COc1cc(CC(=O)O)ccc1O","InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)","pKa2",10.53,25,,"O5, R4","Approximate","N34",,,"acetic acid, 2-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Homovanillic acid","serjeant",,"A",, +"serjeant4591","CCOc1ccc(C(=O)O)c(O)c1","InChI=1S/C9H10O4/c1-2-13-6-3-4-7(9(11)12)8(10)5-6/h3-5,10H,2H2,1H3,(H,11,12)","pKa1",3.2,25,"C=0.00016, I=0.01","O5","Approximate","D56",,,"benzoic acid, 4-ethoxy-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4592","COc1cccc(C(=O)O)c1OC","InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)","pKa1",3.98,25,,"E3bg","Approximate","S103",,,"benzoic acid, 2,3-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4592","COc1cccc(C(=O)O)c1OC","InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)","pKa1",3.94,30,,"E3bg","Approximate","S103",,,"benzoic acid, 2,3-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4592","COc1cccc(C(=O)O)c1OC","InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)","pKa1",3.9,40,,"E3bg","Approximate","S103",,,"benzoic acid, 2,3-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4592","COc1cccc(C(=O)O)c1OC","InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)","pKa1",3.86,50,,"E3bg","Approximate","S103",,,"benzoic acid, 2,3-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4592","COc1cccc(C(=O)O)c1OC","InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)","pKa1",3.86,60,,"E3bg","Approximate","S103",,,"benzoic acid, 2,3-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4593","COc1ccc(C(=O)O)c(OC)c1","InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)","pKa1",4.36,25,,"E3bg","Approximate","S103",,,"benzoic acid, 2,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4593","COc1ccc(C(=O)O)c(OC)c1","InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)","pKa1",4.32,30,,"E3bg","Approximate","S103",,,"benzoic acid, 2,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4593","COc1ccc(C(=O)O)c(OC)c1","InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)","pKa1",4.28,40,,"E3bg","Approximate","S103",,,"benzoic acid, 2,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4593","COc1ccc(C(=O)O)c(OC)c1","InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)","pKa1",4.26,50,,"E3bg","Approximate","S103",,,"benzoic acid, 2,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4593","COc1ccc(C(=O)O)c(OC)c1","InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)","pKa1",4.24,60,,"E3bg","Approximate","S103",,,"benzoic acid, 2,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4594","COc1cccc(OC)c1C(=O)O","InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)","pKa1",3.44,25,"C=0.01","E3bg","Approximate","D17",,,"benzoic acid, 2,6-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4595","COc1ccc(C(=O)O)cc1OC","InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)","pKa1",4.36,25,"C=0.003, 5% ethanol","E3bg","Uncertain","S104",,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"5% ethanol" +"serjeant4595","COc1ccc(C(=O)O)cc1OC","InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)","pKa1",4.43,25,"C=0.003, 5% ethanol","E3bg","Uncertain","B190",,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"5% ethanol" +"serjeant4595","COc1ccc(C(=O)O)cc1OC","InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)","pKa1",4.34,30,"C=0.003, 5% ethanol","E3bg","Uncertain","S104",,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"5% ethanol" +"serjeant4595","COc1ccc(C(=O)O)cc1OC","InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)","pKa1",4.3,40,"C=0.003, 5% ethanol","E3bg","Uncertain","S104",,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"5% ethanol" +"serjeant4595","COc1ccc(C(=O)O)cc1OC","InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)","pKa1",4.28,50,"C=0.003, 5% ethanol","E3bg","Uncertain","S104",,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"5% ethanol" +"serjeant4595","COc1ccc(C(=O)O)cc1OC","InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)","pKa1",4.25,60,"C=0.003, 5% ethanol","E3bg","Uncertain","S104",,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"5% ethanol" +"serjeant4596","COc1cc(OC)cc(C(=O)O)c1","InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)","pKa1",3.97,25,,"E3bg","Uncertain","S104",,,"benzoic acid, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4596","COc1cc(OC)cc(C(=O)O)c1","InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)","pKa1",3.95,30,,"E3bg","Uncertain","S104",,,"benzoic acid, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4596","COc1cc(OC)cc(C(=O)O)c1","InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)","pKa1",3.92,40,,"E3bg","Uncertain","S104",,,"benzoic acid, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4596","COc1cc(OC)cc(C(=O)O)c1","InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)","pKa1",3.9,50,,"E3bg","Uncertain","S104",,,"benzoic acid, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4596","COc1cc(OC)cc(C(=O)O)c1","InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)","pKa1",3.87,60,,"E3bg","Uncertain","S104",,,"benzoic acid, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4597","O=C(O)C1=C(C(=O)O)C2CCC1C2","InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-5H,1-3H2,(H,10,11)(H,12,13)","pKa1",1.32,25,"C=0.05-0.09","E3bg","Approximate","M11",,,"Bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4597","O=C(O)C1=C(C(=O)O)C2CCC1C2","InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-5H,1-3H2,(H,10,11)(H,12,13)","pKa2",8,25,"C=0.005-0.009","E3bg","Approximate","M11",,,"Bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4598a","O=C(O)C1C2C=CC(C2)C1C(=O)O","InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)","pKa1(endo cis)",4.2,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4598a","O=C(O)C1C2C=CC(C2)C1C(=O)O","InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)","pKa2(endo cis)",7.1,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4598b","O=C(O)C1C2C=CC(C2)C1C(=O)O","InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)","pKa1",3.97,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant4598b","O=C(O)C1C2C=CC(C2)C1C(=O)O","InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)","pKa2",5.65,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant4599","CCOC(=O)c1ccc(O)c(O)c1","InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3","pKa1",8.08,,,"E and O",,"H15",,,"Ethyl 3,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4599","CCOC(=O)c1ccc(O)c(O)c1","InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3","pKa2",11.65,,,"E and O",,"H15",,,"Ethyl 3,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4600","COC(=O)c1cccc(OC)c1O","InChI=1S/C9H10O4/c1-12-7-5-3-4-6(8(7)10)9(11)13-2/h3-5,10H,1-2H3","pKa1",10.3,20,"I=0.1, mixed constant(?)","E3bg","Uncertain","S128",,,"Methyl 2-hydroxy-3-methoxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4601","COC(=O)c1ccc(OC)cc1O","InChI=1S/C9H10O4/c1-12-6-3-4-7(8(10)5-6)9(11)13-2/h3-5,10H,1-2H3","pKa1",9.85,20,"I=0.1, mixed constant(?)","E3bg","Uncertain","S128",,,"Methyl 2-hydroxy-4-methoxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4602","COC(=O)c1ccc(OC)c(O)c1","InChI=1S/C9H10O4/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5,10H,1-2H3","pKa1",9.21,20,"I=0.1, mixed constant(?)","E3bg","Uncertain","S128",,,"Methyl 3-hydroxy-4-methoxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4603","COC(=O)c1ccc(O)c(OC)c1","InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3","pKa1",8.3,20,"I=0.1, mixed constant(?)","E3bg","Uncertain","S128",,,"Methyl 4-hydroxy-3-methoxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4604","O=C(O)CCc1ccc(O)c(O)c1","InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)","pKa1",4.56,30,"C=0.004, I=0.1(NaClO4), mixed constants","E3bg","Approximate","A80",,,"propanoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4604","O=C(O)CCc1ccc(O)c(O)c1","InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)","pKa2",9.36,30,"C=0.004, I=0.1(NaClO4), mixed constants","E3bg","Approximate","A80",,,"propanoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4604","O=C(O)CCc1ccc(O)c(O)c1","InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)","pKa3",11.6,30,"C=0.004, I=0.1(NaClO4), mixed constants","E3bg","Uncertain","A80",,,"propanoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","30 (assumed)", +"serjeant4605","COc1cc(C(=O)O)cc(OC)c1O","InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)","pKa1",4.34,25,,"O5","Approximate","N35",,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Syringic acid","serjeant",,"A",, +"serjeant4605","COc1cc(C(=O)O)cc(OC)c1O","InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)","pKa2",9.49,25,,"O5","Approximate","N35",,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Syringic acid","serjeant",,"A",, +"serjeant4605","COc1cc(C(=O)O)cc(OC)c1O","InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)","pKa1",4.34,25,,"E3bg","Uncertain","S104",,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Syringic acid","serjeant",,"A",, +"serjeant4605","COc1cc(C(=O)O)cc(OC)c1O","InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)","pKa1",4.28,35,,"E3bg","Uncertain","S104",,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Syringic acid","serjeant",,"A",, +"serjeant4605","COc1cc(C(=O)O)cc(OC)c1O","InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)","pKa1",4.25,45,,"E3bg","Uncertain","S104",,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Syringic acid","serjeant",,"A",, +"serjeant4605","COc1cc(C(=O)O)cc(OC)c1O","InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)","pKa1",4.32,55,,"E3bg","Uncertain","S104",,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Syringic acid","serjeant",,"A",, +"serjeant4605","COc1cc(C(=O)O)cc(OC)c1O","InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)","pKa1",4.38,65,,"E3bg","Uncertain","S104",,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Syringic acid","serjeant",,"A",, +"serjeant4608","CC(C)c1ccccc1O","InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3","pKa1",10.47,20,"I=0.1(KCl), mixed constant","E3bg","Approximate","D31",,,"phenol, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4608","CC(C)c1ccccc1O","InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3","pKa1",10.49,20,"I=0.1(KCl), mixed constant","O5","Approximate","D31",,,"phenol, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4608","CC(C)c1ccccc1O","InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3","pKa1",10.31,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","H51",,,"phenol, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4608","CC(C)c1ccccc1O","InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3","pKa1",10.34,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4609","CC(C)c1cccc(O)c1","InChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3","pKa1",10.16,20,"Extrapolated value",,"Uncertain","D30",,,"phenol, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4610","CC(C)c1ccc(O)cc1","InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3","pKa1",10.24,25,"C=0.005","E3bg","Approximate","D31",,,"phenol, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4610","CC(C)c1ccc(O)cc1","InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3","pKa1",10.26,25,"C=0.005","O5","Approximate","D31",,,"phenol, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant4610","CC(C)c1ccc(O)cc1","InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3","pKa1",10.04,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","H51",,,"phenol, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4611","CCCc1ccccc1O","InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3","pKa1",10.47,25,"Extrapolated value","O5","Approximate","O7",,,"phenol, 2-propyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4611","CCCc1ccccc1O","InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3","pKa1",10.58,20,"Extrapolated value",,"Uncertain","D30",,,"phenol, 2-propyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4612","CCCc1ccc(O)cc1","InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3","pKa1",10.34,20,"Extrapolated value",,"Uncertain","D30",,,"phenol, 4-propyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4613","Cc1cc(C)c(C)c(O)c1","InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3","pKa1",10.67,25,,"O5","Approximate","K40",,,"phenol, 2,3,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4613","Cc1cc(C)c(C)c(O)c1","InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3","pKa1",10.71,20,,"O5","Approximate","D30",,,"phenol, 2,3,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4613","Cc1cc(C)c(C)c(O)c1","InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3","pKa1",10.69,20,,"O5, R4",,"R22",,,"phenol, 2,3,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4614","Cc1cc(C)c(O)cc1C","InChI=1S/C9H12O/c1-6-4-8(3)9(10)5-7(6)2/h4-5,10H,1-3H3","pKa1",10.57,25,600,"O5","Approximate","K40",,,"phenol, 2,4,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4615","Cc1cc(C)c(O)c(C)c1","InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3","pKa1",10.86,25,"C=0.0038","E3bg","Approximate","F16",,,"phenol, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4615","Cc1cc(C)c(O)c(C)c1","InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3","pKa1",10.89,25,"C=0.0038","O5","Approximate","K40",,,"phenol, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4615","Cc1cc(C)c(O)c(C)c1","InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3","pKa1",10.99,20,"C=0.0038","O5, R4",,"R22",,,"phenol, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4616","Cc1cc(O)cc(C)c1C","InChI=1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3","pKa1",10.25,25,,"O5","Approximate","K40",,,"phenol, 3,4,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4616","Cc1cc(O)cc(C)c1C","InChI=1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3","pKa1",10.51,20,,"O5","Approximate","D30",,,"phenol, 3,4,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4617","COc1cc(C)c(O)c(C)c1","InChI=1S/C9H12O2/c1-6-4-8(11-3)5-7(2)9(6)10/h4-5,10H,1-3H3","pKa1",10.84,25,"C=0.0043","E3bg","Approximate","F16",,,"phenol, 4-methoxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4620","O=C(O)C12CCC(C(=O)O)(CC1)C2","InChI=1S/C9H12O4/c10-6(11)8-1-2-9(5-8,4-3-8)7(12)13/h1-5H2,(H,10,11)(H,12,13)","pKa1",4.197,25,,"E3bg, R3d","Approximate","W29","Values in mixed solvents are also given",,"Bicyclo[2.2.1]heptane-1,4-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4620","O=C(O)C12CCC(C(=O)O)(CC1)C2","InChI=1S/C9H12O4/c10-6(11)8-1-2-9(5-8,4-3-8)7(12)13/h1-5H2,(H,10,11)(H,12,13)","pKa2",5.284,25,,"E3bg, R3d","Approximate","W29","Values in mixed solvents are also given",,"Bicyclo[2.2.1]heptane-1,4-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4621a","O=C(O)C1C2CCC(C2)C1C(=O)O","InChI=1S/C9H12O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-7H,1-3H2,(H,10,11)(H,12,13)","pKa1(endo cis)",3.98,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"Bicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4621a","O=C(O)C1C2CCC(C2)C1C(=O)O","InChI=1S/C9H12O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-7H,1-3H2,(H,10,11)(H,12,13)","pKa2(endo cis)",7.4,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"Bicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4621b","O=C(O)C1C2CCC(C2)C1C(=O)O","InChI=1S/C9H12O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-7H,1-3H2,(H,10,11)(H,12,13)","pKa1",4.02,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"Bicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant4621b","O=C(O)C1C2CCC(C2)C1C(=O)O","InChI=1S/C9H12O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-7H,1-3H2,(H,10,11)(H,12,13)","pKa2",5.75,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"Bicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant4623","OCc1cc(CO)c(O)c(CO)c1","InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2","pKa1",9.45,25,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4623","OCc1cc(CO)c(O)c(CO)c1","InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2","pKa1",9.51,20,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4623","OCc1cc(CO)c(O)c(CO)c1","InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2","pKa1",9.39,30,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4623","OCc1cc(CO)c(O)c(CO)c1","InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2","pKa1",9.34,35,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4623","OCc1cc(CO)c(O)c(CO)c1","InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2","pKa1",9.29,40,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4623","OCc1cc(CO)c(O)c(CO)c1","InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2","pKa1",9.24,45,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4623","OCc1cc(CO)c(O)c(CO)c1","InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2","pKa1",9.19,50,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4623","OCc1cc(CO)c(O)c(CO)c1","InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2","pKa1",9.15,55,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4623","OCc1cc(CO)c(O)c(CO)c1","InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2","pKa1",9.1,60,"C=0.1","E3d","Approximate","Z4",,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4625","CC(C)c1ccccc1S","InChI=1S/C9H12S/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3","pKa1",7.02,35,,"O5","Approximate","F13",,,"benzenethiol, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4626","O=C(O)C12CCC(CC1)CC2","InChI=1S/C9H14O2/c10-8(11)9-4-1-7(2-5-9)3-6-9/h7H,1-6H2,(H,10,11)","pKa1",5.084,25,,"E3bg","Approximate","W29","Values in mixed solvents are also given",,"Bicyclo[2.2.2]octane-1-carboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4627","O=C(O)CCCC1CCCC1=O","InChI=1S/C9H14O3/c10-8-5-1-3-7(8)4-2-6-9(11)12/h7H,1-6H2,(H,11,12)","pKa1",4.86,20,"C=0.001-0.002","E3bg","Approximate","I4",,,"butanoic acid, 4-(2-oxocyclopentyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4628","CC(=O)C1CC(C(=O)O)C1(C)C","InChI=1S/C9H14O3/c1-5(10)6-4-7(8(11)12)9(6,2)3/h6-7H,4H2,1-3H3,(H,11,12)","pKa1",4.63,25,"C=0.001","E3bg","Uncertain","H52",,,"cyclobutanecarboxylic acid, 3-acetyl-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Pinononic acid","serjeant",,"A","25-30", +"serjeant4629","CCOC(=O)C1CCCCC1=O","InChI=1S/C9H14O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7H,2-6H2,1H3","pKa1",10.94,25,"I=0.2(KCl)","E3bg","Uncertain","B57",,,"Ethyl 2-oxo-cyclohexanecarboxylate","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4630","CC1(C)C(CC(=O)O)CC1C(=O)O","InChI=1S/C9H14O4/c1-9(2)5(4-7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)","pKa1(dL)",4.48,25,"C=0.0005","E3bg, R3d","Uncertain","H52",,,"acetic acid, 2-(3-carboxy-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Pinic acid","serjeant",,"A","25-30", +"serjeant4630","CC1(C)C(CC(=O)O)CC1C(=O)O","InChI=1S/C9H14O4/c1-9(2)5(4-7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)","pKa2(dL)",5.47,25,"C=0.0005","E3bg, R3d","Uncertain","H52",,,"acetic acid, 2-(3-carboxy-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Pinic acid","serjeant",,"A","25-30", +"serjeant4630","CC1(C)C(CC(=O)O)CC1C(=O)O","InChI=1S/C9H14O4/c1-9(2)5(4-7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)","pKa1(d[-])",4.48,25,"C=0.0005","E3bg, R3d","Uncertain","H52",,,"acetic acid, 2-(3-carboxy-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Pinic acid","serjeant",,"A","25-30 (assumed)", +"serjeant4630","CC1(C)C(CC(=O)O)CC1C(=O)O","InChI=1S/C9H14O4/c1-9(2)5(4-7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)","pKa2(d[-])",5.48,25,"C=0.0005","E3bg, R3d","Uncertain","H52",,,"acetic acid, 2-(3-carboxy-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Pinic acid","serjeant",,"A","25-30 (assumed)", +"serjeant4631a","[C@@H]1([C@H](CCCCC1)C(=O)O)C(=O)O","InChI=1S/C9H14O4/c10-8(11)6-4-2-1-3-5-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)/t6-,7+","pKa1",3.87,25,"C=0.0005, mixed constants","E3bg","Approximate","S68",,,"1,2-Cycloheptanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4631a","[C@@H]1([C@H](CCCCC1)C(=O)O)C(=O)O","InChI=1S/C9H14O4/c10-8(11)6-4-2-1-3-5-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)/t6-,7+","pKa2",7.6,25,"C=0.0005, mixed constants","E3bg","Approximate","S68",,,"1,2-Cycloheptanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4631b","[C@@H]1([C@@H](CCCCC1)C(=O)O)C(=O)O","InChI=1S/C9H14O4/c10-8(11)6-4-2-1-3-5-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)/t6-,7-/m1/s1","pKa1",4.3,25,"C=0.0005, mixed constants","E3bg, R3d","Approximate","S68",,,"1,2-Cycloheptanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4631b","[C@@H]1([C@@H](CCCCC1)C(=O)O)C(=O)O","InChI=1S/C9H14O4/c10-8(11)6-4-2-1-3-5-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)/t6-,7-/m1/s1","pKa2",6.18,25,"C=0.0005, mixed constants","E3bg, R3d","Approximate","S68",,,"1,2-Cycloheptanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4632b","COC(=O)[C@@H]1CC[C@H](CC1)C(=O)O","InChI=1S/C9H14O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7-","pKa1",4.66,25,"C=0.01","E3bg","Approximate","S69","Values in mixed solvents are also given",,"cyclohexanecarboxylic acid, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4633a","C(C)[C@@]1([C@](C1)(C(=O)O)CC)C(=O)O","InChI=1S/C9H14O4/c1-3-8(6(10)11)5-9(8,4-2)7(12)13/h3-5H2,1-2H3,(H,10,11)(H,12,13)/t8-,9+","pKa1",4.16,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid, 1,2-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4633a","C(C)[C@@]1([C@](C1)(C(=O)O)CC)C(=O)O","InChI=1S/C9H14O4/c1-3-8(6(10)11)5-9(8,4-2)7(12)13/h3-5H2,1-2H3,(H,10,11)(H,12,13)/t8-,9+","pKa2",6.58,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid, 1,2-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4633b","C(C)[C@@]1([C@@](C1)(C(=O)O)CC)C(=O)O","InChI=1S/C9H14O4/c1-3-8(6(10)11)5-9(8,4-2)7(12)13/h3-5H2,1-2H3,(H,10,11)(H,12,13)/t8-,9-/m0/s1","pKa1",3.53,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid, 1,2-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4633b","C(C)[C@@]1([C@@](C1)(C(=O)O)CC)C(=O)O","InChI=1S/C9H14O4/c1-3-8(6(10)11)5-9(8,4-2)7(12)13/h3-5H2,1-2H3,(H,10,11)(H,12,13)/t8-,9-/m0/s1","pKa2",5.03,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid, 1,2-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4634","CCOC(=O)C(=O)C(C)C(=O)OCC","InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3","pKa1",7.03,,,"E3d",,"R51",,,"Diethyl 2-methyl-3-oxobutanedioate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4635","O=C(O)C(O)(C(=O)O)C1CCCCC1","InChI=1S/C9H14O5/c10-7(11)9(14,8(12)13)6-4-2-1-3-5-6/h6,14H,1-5H2,(H,10,11)(H,12,13)","pKa1",2.62,,,,,"G37",,,"propanedioic acid, 2-cyclohexyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4635","O=C(O)C(O)(C(=O)O)C1CCCCC1","InChI=1S/C9H14O5/c10-7(11)9(14,8(12)13)6-4-2-1-3-5-6/h6,14H,1-5H2,(H,10,11)(H,12,13)","pKa2",4.78,,,,,"G37",,,"propanedioic acid, 2-cyclohexyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4636","CCC(C)(C)C(=O)CC(C)=O","InChI=1S/C9H16O2/c1-5-9(3,4)8(11)6-7(2)10/h5-6H2,1-4H3","pKa1(mixed)",9.26,25,"C=0.00005, 0.5-1.0% ethanol +Mixed pK for keto-enol mixture","O5","Approximate","C5",,,"2,4-Heptanedione, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"0.5-1.0% ethanol +Mixed" +"serjeant4636","CCC(C)(C)C(=O)CC(C)=O","InChI=1S/C9H16O2/c1-5-9(3,4)8(11)6-7(2)10/h5-6H2,1-4H3","pKa1(enol)",8.85,25,"Calculated from absorbance data","O5","Uncertain","C5",,,"2,4-Heptanedione, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4636","CCC(C)(C)C(=O)CC(C)=O","InChI=1S/C9H16O2/c1-5-9(3,4)8(11)6-7(2)10/h5-6H2,1-4H3","pKa1(keto)",9.05,25,"Calculated from absorbance data","O5","Uncertain","C5",,,"2,4-Heptanedione, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4637","CC(C)C(=O)CC(=O)C(C)C","InChI=1S/C9H16O2/c1-6(2)8(10)5-9(11)7(3)4/h6-7H,5H2,1-4H3","pKa1",9.82,20,"C=0.00002, I=0.11(NaClO4)","O5","Approximate","K49",,,"3,5-Heptanedione, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4637","CC(C)C(=O)CC(=O)C(C)C","InChI=1S/C9H16O2/c1-6(2)8(10)5-9(11)7(3)4/h6-7H,5H2,1-4H3","pKa1",9.86,20,"C=0.01","E3bg/O5","Approximate","R52",,,"3,5-Heptanedione, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4638","CCCCCC(=O)CC(C)=O","InChI=1S/C9H16O2/c1-3-4-5-6-9(11)7-8(2)10/h3-7H2,1-2H3","pKa1",9.2,20,"C=0.01","E3bg/O5","Approximate","R52",,,"2,4-Nonanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4639","CCOC(=O)C(CC)(CC)C(=O)O","InChI=1S/C9H16O4/c1-4-9(5-2,7(10)11)8(12)13-6-3/h4-6H2,1-3H3,(H,10,11)","pKa1",3.44,7,"Mixed constant","E3bg","Uncertain","L33",,,"butanoic acid, 2-ethoxycarbonyl-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4639","CCOC(=O)C(CC)(CC)C(=O)O","InChI=1S/C9H16O4/c1-4-9(5-2,7(10)11)8(12)13-6-3/h4-6H2,1-3H3,(H,10,11)","pKa1",3.54,25,"Mixed constant","E3bg","Uncertain","L33",,,"butanoic acid, 2-ethoxycarbonyl-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4639","CCOC(=O)C(CC)(CC)C(=O)O","InChI=1S/C9H16O4/c1-4-9(5-2,7(10)11)8(12)13-6-3/h4-6H2,1-3H3,(H,10,11)","pKa1",3.64,37,"Mixed constant","E3bg","Uncertain","L33",,,"butanoic acid, 2-ethoxycarbonyl-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4639","CCOC(=O)C(CC)(CC)C(=O)O","InChI=1S/C9H16O4/c1-4-9(5-2,7(10)11)8(12)13-6-3/h4-6H2,1-3H3,(H,10,11)","pKa1",3.7,25,"Mixed constant","E3bg","Approximate","G23",,,"butanoic acid, 2-ethoxycarbonyl-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4639","CCOC(=O)C(CC)(CC)C(=O)O","InChI=1S/C9H16O4/c1-4-9(5-2,7(10)11)8(12)13-6-3/h4-6H2,1-3H3,(H,10,11)","pKa1",4.13,25,"Mixed constant","E3bg","Approximate","G23",,,"butanoic acid, 2-ethoxycarbonyl-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"D2O" +"serjeant4640","COC(=O)C(C)(C)C(C)(C)C(=O)O","InChI=1S/C9H16O4/c1-8(2,6(10)11)9(3,4)7(12)13-5/h1-5H3,(H,10,11)","pKa1",4.98,25,,"E3bg","Approximate","G22",,,"butanoic acid, 3-methoxycarbonyl-2,2,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4640","COC(=O)C(C)(C)C(C)(C)C(=O)O","InChI=1S/C9H16O4/c1-8(2,6(10)11)9(3,4)7(12)13-5/h1-5H3,(H,10,11)","pKa1",5.48,25,,"E3bg","Approximate","G22",,,"butanoic acid, 3-methoxycarbonyl-2,2,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant4641","O=C(O)CCCCCCCC(=O)O","InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)","pKa1",4.55,20,"C=0.005","E3bg, R3a","Approximate","D43",,,"Nonanedioic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4641","O=C(O)CCCCCCCC(=O)O","InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)","pKa2",5.5,20,"Values are also given in mixed solvents","E3bg, R3a","Uncertain","D43",,,"Nonanedioic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20 (assumed)", +"serjeant4641","O=C(O)CCCCCCCC(=O)O","InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)","pKa1",4.56,25,"I=0.1(KNO3)","E3bg",,"N32",,,"Nonanedioic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4641","O=C(O)CCCCCCCC(=O)O","InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)","pKa2",5.53,25,"I=0.1(KNO3)","E3bg",,"N32",,,"Nonanedioic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4642","CCC(CC)(CC(=O)O)CC(=O)O","InChI=1S/C9H16O4/c1-3-9(4-2,5-7(10)11)6-8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)","pKa1",3.67,25,"C=0.00125, mixed constants","E3bg","Approximate","B146",,,"pentanedioic acid, 3,3-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4642","CCC(CC)(CC(=O)O)CC(=O)O","InChI=1S/C9H16O4/c1-3-9(4-2,5-7(10)11)6-8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)","pKa2",7.42,25,"C=0.00125, mixed constants","E3bg","Approximate","B146",,,"pentanedioic acid, 3,3-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4643","CC(C)C(C)(CC(=O)O)CC(=O)O","InChI=1S/C9H16O4/c1-6(2)9(3,4-7(10)11)5-8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)","pKa1",3.78,25,"C=0.00125, mixed constants","E3bg","Approximate","B146",,,"pentanedioic acid, 3-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4643","CC(C)C(C)(CC(=O)O)CC(=O)O","InChI=1S/C9H16O4/c1-6(2)9(3,4-7(10)11)5-8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)","pKa2",6.92,25,"C=0.00125, mixed constants","E3bg","Approximate","B146",,,"pentanedioic acid, 3-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4644","CCCCC(CC)(C(=O)O)C(=O)O","InChI=1S/C9H16O4/c1-3-5-6-9(4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)","pKa1",2.15,25,"I=0.1 (KCl), mixed constants","E3bg","Approximate","M77",,,"2-butyl-2-ethyl- Propanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4644","CCCCC(CC)(C(=O)O)C(=O)O","InChI=1S/C9H16O4/c1-3-5-6-9(4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)","pKa2",7.25,25,"I=0.1 (KCl), mixed constants","E3bg","Approximate","M77",,,"2-butyl-2-ethyl- Propanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4645","CC(C)C(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)","pKa1",2.124,25,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)","E1ch","Reliable","I28","Thermodynamic quantities are derived from the results",,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4645","CC(C)C(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)","pKa2",8.848,25,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)","E1ch","Reliable","I28","Thermodynamic quantities are derived from the results",,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4645","CC(C)C(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)","pKa1",2.18,25,"I=0.1(KCl), mixed constants","E3bg","Approximate","M77",,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4645","CC(C)C(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)","pKa2",8.6,25,"I=0.1(KCl), mixed constants","E3bg","Approximate","M77",,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4645","CC(C)C(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)","pKa1",2.15,5,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)","E1ch","Reliable","I28","Thermodynamic quantities are derived from the results",,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4645","CC(C)C(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)","pKa1",2.141,10,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)","E1ch","Reliable","I28","Thermodynamic quantities are derived from the results",,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4645","CC(C)C(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)","pKa1",2.134,15,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)","E1ch","Reliable","I28","Thermodynamic quantities are derived from the results",,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4645","CC(C)C(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)","pKa1",2.128,20,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)","E1ch","Reliable","I28","Thermodynamic quantities are derived from the results",,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4645","CC(C)C(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)","pKa1",2.127,30,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)","E1ch","Reliable","I28","Thermodynamic quantities are derived from the results",,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4645","CC(C)C(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)","pKa1",2.131,35,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)","E1ch","Reliable","I28","Thermodynamic quantities are derived from the results",,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4645","CC(C)C(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)","pKa1",2.136,40,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)","E1ch","Reliable","I28","Thermodynamic quantities are derived from the results",,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4645","CC(C)C(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)","pKa1",2.42,45,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)","E1ch","Reliable","I28","Thermodynamic quantities are derived from the results",,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4645","CC(C)C(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)","pKa2",8.829,5,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)","E1ch","Reliable","I28","Thermodynamic quantities are derived from the results",,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4645","CC(C)C(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)","pKa2",8.827,10,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)","E1ch","Reliable","I28","Thermodynamic quantities are derived from the results",,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4645","CC(C)C(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)","pKa2",8.83,15,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)","E1ch","Reliable","I28","Thermodynamic quantities are derived from the results",,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4645","CC(C)C(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)","pKa2",8.838,20,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)","E1ch","Reliable","I28","Thermodynamic quantities are derived from the results",,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4645","CC(C)C(C(=O)O)(C(=O)O)C(C)C","InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)","pKa2",8.861,30,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)","E1ch","Reliable","I28","Thermodynamic quantities are derived from the results",,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4646","CCCC(CCC)(C(=O)O)C(=O)O","InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)","pKa1",1.82,25,"I=0.1(KNO3), concentration constants","E3bg","Uncertain","P78",,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4646","CCCC(CCC)(C(=O)O)C(=O)O","InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)","pKa2",7.15,25,"I=0.1(KNO3) +pk2 is extrapolated value at C=0","E3bg","Approximate","P78",,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant4646","CCCC(CCC)(C(=O)O)C(=O)O","InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)","pKa1",1.86,25,"C=0.001, I=0.1(NaClO4), mixed constants","E3bg","Approximate","O23",,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4646","CCCC(CCC)(C(=O)O)C(=O)O","InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)","pKa2",7.18,25,"C=0.001, I=0.1(NaClO4), mixed constants","E3bg","Approximate","O23",,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4646","CCCC(CCC)(C(=O)O)C(=O)O","InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)","pKa1",2.15,25,"I=0.1 (KCl), mixed constants","E3bg","Approximate","M77",,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4646","CCCC(CCC)(C(=O)O)C(=O)O","InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)","pKa2",7.34,25,"I=0.1 (KCl), mixed constants","E3bg","Approximate","M77",,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4647","CCCCCCC(O)(C(=O)O)C(=O)O","InChI=1S/C9H16O5/c1-2-3-4-5-6-9(14,7(10)11)8(12)13/h14H,2-6H2,1H3,(H,10,11)(H,12,13)","pKa1",2.66,,,,,"G37",,,"propanedioic acid, 2-hexyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4647","CCCCCCC(O)(C(=O)O)C(=O)O","InChI=1S/C9H16O5/c1-2-3-4-5-6-9(14,7(10)11)8(12)13/h14H,2-6H2,1H3,(H,10,11)(H,12,13)","pKa2",4.02,,,,,"G37",,,"propanedioic acid, 2-hexyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4648","O=C1c2ccccc2C(=O)C1[N+](=O)[O-]","InChI=1S/C9H5NO4/c11-8-5-3-1-2-4-6(5)9(12)7(8)10(13)14/h1-4,7H","pKa1",1.7,18,"Mixed constant","O5 or E3d","Uncertain","W25",,,"1,3-Indandione, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","18+2", +"serjeant4649","O=Nc1ccc(O)c2ncccc12","InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H","pKaH1",2.26,25,,"E & O",,"A83",,,"8-Quinolinol, 5-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant4649","O=Nc1ccc(O)c2ncccc12","InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H","pKa1",7.6,25,,"E & O",,"A83",,,"8-Quinolinol, 5-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4650","O=C(O)c1cnc2ccccc2n1","InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)","pKa1",2.875,25,"C=0.005, mixed constant","E3bg","Approximate","G52",,,"2-Quinoxalinecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4650","O=C(O)c1cnc2ccccc2n1","InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)","pKa1",2.8,25,"C=0.01, I=0.1(NaClO4), mixed constant","E3bg","Approximate","D61",,,"2-Quinoxalinecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4650","O=C(O)c1cnc2ccccc2n1","InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)","pKa1",2.76,25,"C=0.01, I=0.1(NaClO4), mixed constant","SOL","Uncertain","D61",,,"2-Quinoxalinecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4651","O=C(O)c1cccc2nccnc12","InChI=1S/C9H6N2O2/c12-9(13)6-2-1-3-7-8(6)11-5-4-10-7/h1-5H,(H,12,13)","pKa1",4.026,25,"C=0.005, Value in mixed constant mixed solvent is also given","E3bg","Approximate","G52",,,"5-Quinoxalinecarboxylic acid","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4652","O=C(O)c1ccc2nccnc2c1","InChI=1S/C9H6N2O2/c12-9(13)6-1-2-7-8(5-6)11-4-3-10-7/h1-5H,(H,12,13)","pKa1",3.64,25,"C=0.005, mixed constant","E3bg","Approximate","G52",,,"6-Quinoxalinecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4653","O=C(O)c1nc2ccccc2nc1O","InChI=1S/C9H6N2O3/c12-8-7(9(13)14)10-5-3-1-2-4-6(5)11-8/h1-4H,(H,11,12)(H,13,14)","pKa1",2.58,25,"C=0.01, I=0.1(NaClO4), mixed constants","E3bg","Approximate","D61",,,"2-Quinoxalinecarboxylic acid, 3-hydroxy-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4653","O=C(O)c1nc2ccccc2nc1O","InChI=1S/C9H6N2O3/c12-8-7(9(13)14)10-5-3-1-2-4-6(5)11-8/h1-4H,(H,11,12)(H,13,14)","pKa2",9.43,25,"C=0.01, I=0.1(NaClO4), mixed constants","E3bg","Approximate","D61",,,"2-Quinoxalinecarboxylic acid, 3-hydroxy-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4654","O=C(O)c1cc2cc([N+](=O)[O-])ccc2[nH]1","InChI=1S/C9H6N2O4/c12-9(13)8-4-5-3-6(11(14)15)1-2-7(5)10-8/h1-4,10H,(H,12,13)","pKa1(NH)",14.91,25,"In aq. KOH, H_ scale","O7","Uncertain","Y2",,,"2-Indolecarboxylic acid, 5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"KOH" +"serjeant4655","O=C1CCc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c21","InChI=1S/C9H6N2O6/c12-7-2-1-4-5(10(14)15)3-6(11(16)17)9(13)8(4)7/h3,13H,1-2H2","pKa1",1.94,25,"I=0.1(NaClO4)","O5","Approximate","M18",,,"1-Indanone, 7-hydroxy-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4656","O=Cc1c[nH]c2ccccc12","InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H","pKa1(NH)",12.36,25,"C=0.0001","O7","Uncertain","T21",,,"3-Indolecarbaldehyde","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4656","O=Cc1c[nH]c2ccccc12","InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H","pKa1",12.36,25,"In aq. KOH, H_ scale +(Base value for scale)","O7","Uncertain","Y2",,,"3-Indolecarbaldehyde","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"KOH" +"serjeant4657","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKaH1",4.91,25,"C=0.002, I=0.5","E3bg","Approximate","T57",,,"8-Quinolinol","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxine","serjeant",,"AH",, +"serjeant4657","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKa1",9.01,25,"C=0.002, I=0.5","E3bg","Approximate","T57",,,"8-Quinolinol","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxine","serjeant",,"A",, +"serjeant4657","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKaH1",5,18,"I=0.5(NaCl), concentration constants","O5","Uncertain","H50",,,"8-Quinolinol","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxine","serjeant",,"AH","18+2", +"serjeant4657","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKa1",9.7,18,"I=0.5(NaCl), concentration constants","O5","Uncertain","H50",,,"8-Quinolinol","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxine","serjeant",,"A","18+2", +"serjeant4657","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKaH1",5.1,"not_stated","Mixed constants","O5","Uncertain","F4",,,"8-Quinolinol","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxine","serjeant",,"AH",, +"serjeant4657","Oc1cccc2cccnc12","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H","pKa1",9.9,"not_stated","Mixed constants","O5","Uncertain","F4",,,"8-Quinolinol","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Oxine","serjeant",,"A",, +"serjeant4658","Cc1ccc(C(=O)C(F)(F)F)cc1","InChI=1S/C9H7F3O/c1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5H,1H3","pKa1",10.15,25,"I=0.1 +pK of hydrate","O5","Approximate","S116",,,"acetophenone, α-α-α-trifluoro-4-methyl-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant4659","Cc1c(C#N)cccc1C(=O)O","InChI=1S/C9H7NO2/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-4H,1H3,(H,11,12)","pKa1",3.16,20,"C=0.001, 1% ethanol","E3bg","Approximate","P22",,,"benzoic acid, 3-cyano-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant4660","Cc1ccc(C#N)cc1C(=O)O","InChI=1S/C9H7NO2/c1-6-2-3-7(5-10)4-8(6)9(11)12/h2-4H,1H3,(H,11,12)","pKa1",3.31,20,"C=0.001, 1% ethanol","E3bg","Approximate","P22",,,"benzoic acid, 3-cyano-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant4661","Cc1cc(C#N)ccc1C(=O)O","InChI=1S/C9H7NO2/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4H,1H3,(H,11,12)","pKa1",3.14,20,"C=0.001, 1% ethanol","E3bg","Approximate","P23",,,"benzoic acid, 4-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"1% ethanol" +"serjeant4662","O=C(O)c1cc2ccccc2[nH]1","InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)","pKa1(NH)",17.13,25,"In aq. KOH, scale","O7","Uncertain","Y2",,,"2-Indolecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"KOH" +"serjeant4663","O=C(O)c1c[nH]c2ccccc12","InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)","pKa1",3.87,25,"C=0.005, I=0.04-2.0","E3bg","Approximate","L74",,,"3-Indolecarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4663","O=C(O)c1c[nH]c2ccccc12","InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)","pKa2(NH)",15.59,25,"In aq. KOH, H_ scale","O7","Uncertain","Y2",,,"3-Indolecarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"KOH" +"serjeant4664","O=C(O)c1ccc2[nH]ccc2c1","InChI=1S/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12)","pKa1(NH)",16.92,25,"In aq. KOH, H_ scale","O7","Uncertain","Y2",,,"5-Indolecarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"KOH" +"serjeant4665","O=c1cc(-c2ccccc2)[nH]o1","InChI=1S/C9H7NO2/c11-9-6-8(10-12-9)7-4-2-1-3-5-7/h1-6,10H","pKa1",4.01,20,,"O5","Approximate","B110",,,"isoxazol-5(2H)-one, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4666","O=c1[nH]nc(-c2ccccc2)c(=O)[nH]1","InChI=1S/C9H7N3O2/c13-8-7(11-12-9(14)10-8)6-4-2-1-3-5-6/h1-5H,(H2,10,12,13,14)","pKa1",7.31,25,"Titrant N(Me)4 OH","E3bg","Approximate","J16",,,"1,2,4-Triazine-3,5-(2H,4H)-dione, 6-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4667","O=C(O)c1cn(-c2ccccc2)nn1","InChI=1S/C9H7N3O2/c13-9(14)8-6-12(11-10-8)7-4-2-1-3-5-7/h1-6H,(H,13,14)","pKa1",2.88,25,,"E3bg","Uncertain","H13",,,"1,2,3-Triazole-4-carboxylic acid, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4668b","O=C(O)C=C(Cl)c1ccccc1","InChI=1S/C9H7ClO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-6H,(H,11,12)","pKa1",3.55,25,"C=0.01","E3bg","Approximate","L17",,,"propenoic acid, 3-chloro-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4668a","O=C(O)C=C(Cl)c1ccccc1","InChI=1S/C9H7ClO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-6H,(H,11,12)","pKa1",3.57,25,"C=0.01","E3bg","Approximate","L17",,,"propenoic acid, 3-chloro-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant4669b","BrC1=C(C=CC=C1)/C=C/C(=O)O","InChI=1S/C9H7BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+","pKa1",4.23,25,"C=0.01","E3bg","Approximate","B114",,,"propenoic acid, 3-(2-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4670b","FC1=C(C=CC=C1)/C=C/C(=O)O","InChI=1S/C9H7FO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+","pKa1",4.28,25,"C=0.01","E3bg","Approximate","B114",,,"propenoic acid, 3-(2-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4671","COc1ccc(C(=O)C(F)(F)F)cc1","InChI=1S/C9H7F3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2-5H,1H3","pKa1",10.18,25,"I=0.1, +pK of hydrate","O5","Approximate","S116",,,"acetophenone, α,α,α-trifluoro-4-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4672","N#Cc1ccc(OCC(=O)O)cc1","InChI=1S/C9H7NO3/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,6H2,(H,11,12)","pKa1",2.87,25,,"E3ag","Approximate","H48","Value in mixed solvent is also given",,"acetic acid, 2-(4-cyanophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4673a","BrC=1C=CC(=C(C1)\C=C/C(=O)O)O","InChI=1S/C9H7BrO3/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5,11H,(H,12,13)/b4-1-","pKa1",3.62,30,"I=1.0(LiCl), mixed constant","O5","Approximate","H36",,,"propenoic acid, 3-(5-bromo-2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4674","O=C(O)c1cccc(C=C[N+](=O)[O-])c1","InChI=1S/C9H7NO4/c11-9(12)8-3-1-2-7(6-8)4-5-10(13)14/h1-6H,(H,11,12)","pKa1",3.87,25,"C=0.0006-0.0020, mixed constant","E3bg","Approximate","S115",,,"benzoic acid, 3-(2-nitrovinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4675","O=C(O)c1ccc(C=C[N+](=O)[O-])cc1","InChI=1S/C9H7NO4/c11-9(12)8-3-1-7(2-4-8)5-6-10(13)14/h1-6H,(H,11,12)","pKa1",3.94,25,"C=0.0006, mixed constant","E3bg","Approximate","S115",,,"benzoic acid, 4-(2-nitrovinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4676","O=C1CCc2c([N+](=O)[O-])ccc(O)c21","InChI=1S/C9H7NO4/c11-7-3-1-5-6(10(13)14)2-4-8(12)9(5)7/h2,4,12H,1,3H2","pKa1",5.27,25,"I=0.1(NaClO4), concentration constant","O5","Approximate","M18",,,"1-Indanone, 7-hydroxy-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4677","O=C1CCc2ccc([N+](=O)[O-])c(O)c21","InChI=1S/C9H7NO4/c11-7-4-2-5-1-3-6(10(13)14)9(12)8(5)7/h1,3,12H,2,4H2","pKa1",5.31,25,"I=0.1(NaClO4), concentration constant","O5","Approximate","N18",,,"1-Indanone, 7-hydroxy-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4678","N#Cc1cccc(CC([N+](=O)[O-])[N+](=O)[O-])c1","InChI=1S/C9H7N3O4/c10-6-8-3-1-2-7(4-8)5-9(11(13)14)12(15)16/h1-4,9H,5H2","pKa1",3.88,20,,"O5","Approximate","T58a",,,"benzenecarbonitrile, 3-(2,2-dinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4679","O=C(O)COC(=O)c1ccc(Cl)cc1","InChI=1S/C9H7ClO4/c10-7-3-1-6(2-4-7)9(13)14-5-8(11)12/h1-4H,5H2,(H,11,12)","pKa1",3,,,"E",,"C74",,,"acetic acid, 2-(4-chlorobenzoyloxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4680a","OC1=C(C=C(C=C1)[N+](=O)[O-])\C=C/C(=O)O","InChI=1S/C9H7NO5/c11-8-3-2-7(10(14)15)5-6(8)1-4-9(12)13/h1-5,11H,(H,12,13)/b4-1-","pKa1",3.54,30,"I=1.0(LiCl), mixed constant","O5","Approximate","H36",,,"propenoic acid, 3-(2-hydroxy-5-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4681","O=C(O)COC(=O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C9H7NO6/c11-8(12)5-16-9(13)6-1-3-7(4-2-6)10(14)15/h1-4H,5H2,(H,11,12)","pKa1",2.93,,,"E",,"C74",,,"acetic acid, 2-(4-nitrobenzoyloxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4682","O=C1CCN(c2ccccc2)N1","InChI=1S/C9H10N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)","pKa1",7.57,20,"Extrapolated from values in ethanol-water","E3bg","Uncertain","T1",,,"2-Pyrazolin-3-one, 1-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",," ethanol-water" +"serjeant4683","O=C1C=NN(c2ccccc2)C1","InChI=1S/C9H8N2O/c12-9-6-10-11(7-9)8-4-2-1-3-5-8/h1-6H,7H2","pKa1",9.05,20,"Extrapolated from values in ethanol water","E3bg","Uncertain","T1",,,"2-Pyrazolin-4-one, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",," ethanol water" +"serjeant4684","O=C1CC=NN1c1ccccc1","InChI=1S/C9H8N2O/c12-9-6-7-10-11(9)8-4-2-1-3-5-8/h1-5,7H,6H2","pKa1",6.56,20,"C=0.0025","E3bg","Approximate","T1",,,"2-Pyrazolin-5-one, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4685","Cc1csc2ccc(O)cc12","InChI=1S/C9H8OS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5,10H,1H3","pKa1",9.94,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]thiophene-5-ol, 3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"2% ethanol" +"serjeant4686","Cc1csc2cc(O)ccc12","InChI=1S/C9H8OS/c1-6-5-11-9-4-7(10)2-3-8(6)9/h2-5,10H,1H3","pKa1",9.7,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]thiophene-6-ol, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant4687","Cc1csc2c(O)cccc12","InChI=1S/C9H8OS/c1-6-5-11-9-7(6)3-2-4-8(9)10/h2-5,10H,1H3","pKa1",8.72,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]thiophene-7-ol, 3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"2% ethanol" +"serjeant4688","Cn1c(=O)[nH]c(=O)c2ccccc21","InChI=1S/C9H8N2O2/c1-11-7-5-3-2-4-6(7)8(12)10-9(11)13/h2-5H,1H3,(H,10,12,13)","pKa1",9.85,25,"C=0.001","E3bg","Approximate","G62",,,"quinazoline-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4689","Cn1c(=O)[nH]c2ccccc2c1=O","InChI=1S/C9H8N2O2/c1-11-8(12)6-4-2-3-5-7(6)10-9(11)13/h2-5H,1H3,(H,10,13)","pKa1",10.6,25,"C=0.001","E3bg","Uncertain","G2",,,"quinazoline-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4690","CCOC(=O)c1nc2cnc[nH]c-2nc1=O","InChI=1S/C9H8N4O3/c1-2-16-9(15)6-8(14)13-7-5(12-6)3-10-4-11-7/h3-4H,2H2,1H3,(H,10,11,13,14)","pKa1",5.53,20,"C=0.0001 in 0.01M buffer","O5","Approximate","A39",,,"Ethyl 1,7-dihydro-7-oxo-6-pteridinecarboxylate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Pteridinecarboxylic acid ethyl ester, 1,7-dihydro-7-oxo","serjeant",,"A",, +"serjeant4691","CC(Oc1ccc(Cl)cc1Cl)C(=O)O","InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)","pKa1",2.86,20,"I=0.001","O5","Approximate","P60","Value in mixed solvent is also given",,"propanoic acid, 2-(2,4-dichlorophenoxy)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4692","O=C(O)CCOc1ccc(Cl)cc1Cl","InChI=1S/C9H8Cl2O3/c10-6-1-2-8(7(11)5-6)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)","pKa1",4.42,20,"I=0.001","O5","Approximate","P60","Value in mixed solvent is also given",,"propanoic acid, 3-(2,4-dichlorophenoxy)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4693","O=C(O)CSc1ccccc1C(=O)O","InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)","pKa1",3.01,20,"C=0.001, I=0.1(KNO3), mixed constants","E3bg","Approximate","P39",,,"acetic acid, 2-(2-carboxyphenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4693","O=C(O)CSc1ccccc1C(=O)O","InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)","pKa2",3.99,20,"C=0.001, I=0.1(KNO3), mixed constants","E3bg","Approximate","P39",,,"acetic acid, 2-(2-carboxyphenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4693","O=C(O)CSc1ccccc1C(=O)O","InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)","pKa1",2.93,25,"I=0.1(NaClO4), concentration constants","E3bg, R3f","Approximate","S133",,,"acetic acid, 2-(2-carboxyphenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4693","O=C(O)CSc1ccccc1C(=O)O","InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)","pKa2",4.01,25,"I=0.1(NaClO4), concentration constants","E3bg, R3f","Approximate","S133",,,"acetic acid, 2-(2-carboxyphenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4694","O=C(O)CSc1cccc(C(=O)O)c1","InChI=1S/C9H8O4S/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)","pKa1",3.28,20,"C=0.001, I=0.1(KNO3), mixed constants","E3bg","Approximate","P39",,,"acetic acid, 2-(3-carboxyphenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4694","O=C(O)CSc1cccc(C(=O)O)c1","InChI=1S/C9H8O4S/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)","pKa2",4.15,20,"C=0.001, I=0.1(KNO3), mixed constants","E3bg","Approximate","P39",,,"acetic acid, 2-(3-carboxyphenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4695","O=C(O)CSc1ccc(C(=O)O)cc1","InChI=1S/C9H8O4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)","pKa1",3.19,20,"C=0.001, I=0.1(KNO3), mixed constants","E3bg","Approximate","P39",,,"acetic acid, 2-(4-carboxyphenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4695","O=C(O)CSc1ccc(C(=O)O)cc1","InChI=1S/C9H8O4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)","pKa2",4.29,20,"C=0.001, I=0.1(KNO3), mixed constants","E3bg","Approximate","P39",,,"acetic acid, 2-(4-carboxyphenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4696","Cn1c(=O)c2nc(C(=O)O)c(=O)[nH]c2n(C)c1=O","InChI=1S/C9H8N4O5/c1-12-5-3(7(15)13(2)9(12)18)10-4(8(16)17)6(14)11-5/h1-2H3,(H,11,14)(H,16,17)","pKa1",2.1,20,,"E3bg","Uncertain","P44",,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1,3-dimethyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4696","Cn1c(=O)c2nc(C(=O)O)c(=O)[nH]c2n(C)c1=O","InChI=1S/C9H8N4O5/c1-12-5-3(7(15)13(2)9(12)18)10-4(8(16)17)6(14)11-5/h1-2H3,(H,11,14)(H,16,17)","pKa2",6.3,20,,"E3bg","Approximate","P44",,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1,3-dimethyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4697","Cc1c(C([N+](=O)[O-])[N+](=O)[O-])cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]","InChI=1S/C9H8N4O8/c1-4-6(9(12(18)19)13(20)21)3-7(10(14)15)5(2)8(4)11(16)17/h3,9H,1-2H3","pKa1",0.46,20,"C=0.0001 (Ho in HClO4 solutions)","O6","Uncertain","T58",,,"methane, (2,4-dimethyl-3,5-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant4697a","Cc1cc(C#N)cc(C)c1O","InChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3","pKa1",8.19,25,"C=0.0006","E3bg","Approximate","F16",,,"benzenecarbonitrile, 4-hydroxy-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4697b","OCc1c[nH]c2ccccc12","InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2","pKa1(NH)",16.5,25,"In aq. KOH, H_ scale","O7","Uncertain","Y3",,,"methanol, indol-3-yl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"KOH" +"serjeant4698","Cc1ccc(C(O)C(F)(F)F)cc1","InChI=1S/C9H9F3O/c1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5,8,13H,1H3","pKa1",12.04,25,"I=0.1, mixed constant","O5","Approximate","S116",,,"ethanol, 2,2,2-trifluoro-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4699","CC(=NO)C(=O)c1ccccc1","InChI=1S/C9H9NO2/c1-7(10-12)9(11)8-5-3-2-4-6-8/h2-6,12H,1H3","pKa1",9.31,25,"C=0.0025","E3bg, R4","Approximate","M40",,,"1-Propanone, 2-hydroxyimino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4699","CC(=NO)C(=O)c1ccccc1","InChI=1S/C9H9NO2/c1-7(10-12)9(11)8-5-3-2-4-6-8/h2-6,12H,1H3","pKa1",9.1,25,"I=0.1 (KCl), concentration constant","E3bg, R4","Approximate","M40",,,"1-Propanone, 2-hydroxyimino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant4700","COc1nc(NC(C)=O)nc2nccnc12","InChI=1S/C9H9N5O2/c1-5(15)12-9-13-7-6(8(14-9)16-2)10-3-4-11-7/h3-4H,1-2H3,(H,11,12,13,14,15)","pKa1",1.95,20,,"O5","Uncertain","P52",,,"acetamide, N-(4-methoxy-2-pteridinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4701","O=C(O)CCc1ccc(Cl)cc1","InChI=1S/C9H9ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)","pKa1",4.66,25,"C=0.0008","E3bg","Approximate","T55",,,"propanoic acid, 3-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4702","O=C(O)CCc1ccccc1Br","InChI=1S/C9H9BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)","pKa1",4.58,25,"C=0.01","E3bg","Approximate","B114",,,"propanoic acid, 3-(2-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4703","O=C(O)CCc1ccccc1F","InChI=1S/C9H9FO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)","pKa1",4.6,25,"C=0.01","E3bg","Approximate","B114",,,"propanoic acid, 3-(2-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4704","COc1ccc(C(O)C(F)(F)F)cc1","InChI=1S/C9H9F3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2-5,8,13H,1H3","pKa1",12.24,25,"I=0.1, mixed constant","O5","Approximate","S116",,,"ethanol, 2,2,2-trifluoro-1-(4-methoxyphenyl)- -","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4705","O=C(O)CNC(=O)c1ccccc1","InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)","pKa1",3.59,40,"I=0.3 (KCl)","E3bg","Approximate","S84",,,"acetic acid, 2-(benzoylamino)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Glycine, N-benzoyl","serjeant",,"A",, +"serjeant4706a","O=C1C2C3C=CC(C3)C2C(=O)N1O","InChI=1S/C9H9NO3/c11-8-6-4-1-2-5(3-4)7(6)9(12)10(8)13/h1-2,4-7,13H,3H2","pKa1",5.9,30,,"E3bg","Uncertain","S117",,,"4-Azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione, 4-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4707","CC(=O)Nc1ccccc1C(=O)O","InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)","pKa1",3.61,20,"C=0.001, 1% ethanol","E3bg","Approximate","P25, P24",,,"benzoic acid, 2-acetylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant4708","CC(=O)Nc1cccc(C(=O)O)c1","InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)","pKa1",4.03,25,"C=0.001","E3bg","Approximate","B155",,,"benzoic acid, 3-acetylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4709a","NC=1C=C(C(=CC1)O)\C=C/C(=O)O","InChI=1S/C9H9NO3/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5,11H,10H2,(H,12,13)/b4-1-","pKa1",3.49,30,"Estimated value of mixed constant",,"Uncertain","H36",,,"propenoic acid, 3-(3-amino-6-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4711","Cc1cc(Cl)ccc1OCC(=O)O","InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)","pKa1",3.107,25,"C=0.0005-0.0026","C2, R1c","Reliable","M58",,,"acetic acid, 2-(4-chloro-2-methylphenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4712","O=C1CCc2ccccc2I(O)O1","InChI=1S/C9H9IO3/c11-9-6-5-7-3-1-2-4-8(7)10(12)13-9/h1-4,12H,5-6H2","pKa1",7.37,23,"Mixed constant","O5","Very uncertain","W42",,,"1,2-Benziodoxepin-3(1H)-one, 4,5-dihydro-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","23+3", +"serjeant4713","O=C(O)CNC(=O)c1ccccc1O","InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)","pKa1",3.41,25,"I=0.1(NaClO4)","E3bg","Approximate","P8",,,"acetic acid, 2-(2-hydroxybenzoylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4714","CC(=O)Nc1ccc(C(=O)O)c(O)c1","InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)","pKa1",2.85,,,"O5",,"L56",,,"benzoic acid, 4-acetylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4715","COc1cc(C=C[N+](=O)[O-])ccc1O","InChI=1S/C9H9NO4/c1-14-9-6-7(2-3-8(9)11)4-5-10(12)13/h2-6,11H,1H3","pKa1",7.03,25,"Extrapolated from data obtained in ethanol-water","E3bg","Uncertain","L50",,,"phenol, 2-methoxy-4-(2-nitrovinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",," ethanol-water" +"serjeant4716","O=C(O)CCc1cccc([N+](=O)[O-])c1","InChI=1S/C9H9NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6H,4-5H2,(H,11,12)","pKa1",4.53,25,,"E3ag","Approximate","H48","Values in mixed solvents are also given",,"propanoic acid, 3-(3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4717","O=C(O)CCc1ccc([N+](=O)[O-])cc1","InChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)","pKa1",4.54,25,"C=0.0008","E3bg","Approximate","T55",,,"propanoic acid, 3-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4718","COc1cc(C(C)=O)cc([N+](=O)[O-])c1O","InChI=1S/C9H9NO5/c1-5(11)6-3-7(10(13)14)9(12)8(4-6)15-2/h3-4,12H,1-2H3","pKa1",4.35,25,"Extrapolated from data obtained in ethanol-water","O5","Uncertain","L50",,,"acetophenone, 4-hydroxy-3-methoxy-5-nitro-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",," ethanol-water" +"serjeant4719","Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1O","InChI=1S/C9H9NO5/c1-4-3-6(10(14)15)5(2)7(8(4)11)9(12)13/h3,11H,1-2H3,(H,12,13)","pKa1",2.78,25,"I=0.1(KCl), mixed constants","E3bg","Approximate","F35a",,,"benzoic acid, 2-hydroxy-3,6-dimethyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4719","Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1O","InChI=1S/C9H9NO5/c1-4-3-6(10(14)15)5(2)7(8(4)11)9(12)13/h3,11H,1-2H3,(H,12,13)","pKa2",8.54,25,"I=0.1(KCl), mixed constants","E3bg","Approximate","F35a",,,"benzoic acid, 2-hydroxy-3,6-dimethyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4720","CCOC(=O)c1ccc([N+](=O)[O-])c(O)c1","InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-7(10(13)14)8(11)5-6/h3-5,11H,2H2,1H3","pKa1",6.11,25,"C=0.00001-0.0001, I=0.1, mixed constant","O5","Approximate","H11",,,"Ethyl 3-hydroxy-4-nitrobenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4721","CCOC(=O)c1ccc(O)c([N+](=O)[O-])c1","InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3","pKa1",5.44,25,"C=0.0002, I=0.5, mixed constant","O5","Approximate","R15",,,"Ethyl 4-hydroxy-3-nitrobenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4722","Cc1cc(C)c([N+](=O)[O-])cc1C([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C9H9N3O6/c1-5-3-6(2)8(10(13)14)4-7(5)9(11(15)16)12(17)18/h3-4,9H,1-2H3","pKa1",0.91,20,"C=0.0001 (Ho in solutions)","O6","Uncertain","T58",,,"methane, (2,4-dimethyl-5-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4723","CCc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]","InChI=1S/C9H9N3O7/c1-3-5-6(10(14)15)4(2)7(11(16)17)9(13)8(5)12(18)19/h13H,3H2,1-2H3","pKa1",3.3,"not_stated","Mixed constant","E3bg","Uncertain","M100",,,"phenol, 3-ethyl-5-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4724","CC(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]","InChI=1S/C9H9N3O7/c1-4(2)7-5(10(14)15)3-6(11(16)17)9(13)8(7)12(18)19/h3-4,13H,1-2H3","pKa1",3.4,"not_stated","Mixed constant","E3bg","Uncertain","M100",,,"phenol, 3-isopropyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4725","Cn1c(-c2ccccc2)n[nH]c1=S","InChI=1S/C9H9N3S/c1-12-8(10-11-9(12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,13)","pKa1",7.66,25,"C=0.004, mixed constant","E3bg","Approximate","S9",,,"1,2,4-Triazole-3(2H)-thione, 4-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4726","Cc1nc2cnc(=O)n(C)c2nc1C","InChI=1S/C9H10N4O/c1-5-6(2)12-8-7(11-5)4-10-9(14)13(8)3/h4H,1-3H3","pKa1",11.74,20,"C=0.005","E3bg","Uncertain","B128",,,"pteridin-2(1H)-one, 1,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4728","N#CC1C(=O)NC(=O)C12CCCC2","InChI=1S/C9H10N2O2/c10-5-6-7(12)11-8(13)9(6)3-1-2-4-9/h6H,1-4H2,(H,11,12,13)","pK(NH)",7.28,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29",,,"2-Azaspiro[4,4]nonane-4-carbonitrile, 1,3-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",,"4% ethanol" +"serjeant4729","CC(=O)CC(=O)Nc1ccccn1","InChI=1S/C9H10N2O2/c1-7(12)6-9(13)11-8-4-2-3-5-10-8/h2-5H,6H2,1H3,(H,10,11,13)","pKa1",9.72,25,,"E3bg, R4","Approximate","H19",,,"butanamide, 3-oxo-N-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4730","Cc1nc2c(=O)[nH]c(=O)n(C)c2nc1C","InChI=1S/C9H10N4O2/c1-4-5(2)11-7-6(10-4)8(14)12-9(15)13(7)3/h1-3H3,(H,12,14,15)","pKa1",9.06,20,"C=0.0033","E3bg","Approximate","B135",,,"pteridine-2,4(1H,3H)-dione, 1,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4731","Cc1nc2c(=O)[nH]c(=O)nc-2n(C)c1C","InChI=1S/C9H10N4O2/c1-4-5(2)13(3)7-6(10-4)8(14)12-9(15)11-7/h1-3H3,(H,12,14,15)","pKa1",9.83,20,"C=0.0025","E3bg","Approximate","B135",,,"pteridine-2,4(3H,8H)-dione, 6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4732","CC(=O)CC1NC(=O)Nc2nccnc21","InChI=1S/C9H10N4O2/c1-5(14)4-6-7-8(11-3-2-10-7)13-9(15)12-6/h2-3,6H,4H2,1H3,(H2,11,12,13,15)","pKa1",12.38,20,"C=0.0002 in 0.01M buffer","O5","Approximate","A27",,,"pteridin-2(1H)-one, 4-acetonyl-3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4733","COc1ncc2nc(C)c(=O)n(C)c2n1","InChI=1S/C9H10N4O2/c1-5-8(14)13(2)7-6(11-5)4-10-9(12-7)15-3/h4H,1-3H3","pKa1",13,20,"C=0.00004","O5","Uncertain","J4",,,"pteridin-7(8H)-one, 2-methoxy-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4734","O=C(O)CSCc1ccccc1","InChI=1S/C9H10O2S/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)","pKa1",3.708,25,"C=0.001, I=0.10(KNO3), concentration constant","E3bg","Approximate","P40",,,"acetic acid, 2-benzylthio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4735","Cc1ccccc1SCC(=O)O","InChI=1S/C9H10O2S/c1-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.38,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(2-methylphenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4736","Cc1cccc(SCC(=O)O)c1","InChI=1S/C9H10O2S/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.604,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(3-methylphenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4736","Cc1cccc(SCC(=O)O)c1","InChI=1S/C9H10O2S/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.39,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(3-methylphenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4737","Cc1ccc(SCC(=O)O)cc1","InChI=1S/C9H10O2S/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.689,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(4-methylphenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4737","Cc1ccc(SCC(=O)O)cc1","InChI=1S/C9H10O2S/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.45,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(4-methylphenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4738","CSc1ccccc1SCC(=O)O","InChI=1S/C9H10O2S2/c1-12-7-4-2-3-5-8(7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.57,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(2-methylthiophenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4739","CSc1cccc(SCC(=O)O)c1","InChI=1S/C9H10O2S2/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.468,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(3-methylthiophenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4740","CSc1ccc(SCC(=O)O)cc1","InChI=1S/C9H10O2S2/c1-12-7-2-4-8(5-3-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.52,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(4-methylthiophenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4741","Cc1ccccc1[Se]CC(=O)O","InChI=1S/C9H10O2Se/c1-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.76,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(2-methylphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4742","Cc1cccc([Se]CC(=O)O)c1","InChI=1S/C9H10O2Se/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.78,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(3-methylphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4743","Cc1ccc([Se]CC(=O)O)cc1","InChI=1S/C9H10O2Se/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.83,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(4-methylphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4744","CC(=O)C(C)C(=O)c1ccc[se]1","InChI=1S/C9H10O2Se/c1-6(7(2)10)9(11)8-4-3-5-12-8/h3-6H,1-2H3","pKa1",10.4,25,"I=0.1(NaClO4)",,,"E7",,,"1,3-Butanedione, 2-methyl-1-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","room_temp", +"serjeant4745","CCC(=O)CC(=O)c1ccc[se]1","InChI=1S/C9H10O2Se/c1-2-7(10)6-8(11)9-4-3-5-12-9/h3-5H,2,6H2,1H3","pKa1",8.85,25,"I=0.1(NaClO4)",,,"E7",,,"1,3-Pentanedione, 1-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","room_temp", +"serjeant4746","CN1CC(O)C2=CC(=NO)C(=O)C=C21","InChI=1S/C9H10N2O3/c1-11-4-9(13)5-2-6(10-14)8(12)3-7(5)11/h2-3,9,13-14H,4H2,1H3","pK(NOH)",8.6,20,"C=0.005, mixed constant","E3d","Uncertain","R20",,,"6-Indolinone, 5,6-dihydro-3-hydroxy-5-hydroxyimino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant4748","O=C(O)c1nc(O)nc2c1CCCC2","InChI=1S/C9H10N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)","pKaH1",-0.82,20,"C=0.00003","O6","Uncertain","A75",,,"quinazolinecarboxylic acid, 5,6,7,8-tetrahydro-2-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"AH",, +"serjeant4748","O=C(O)c1nc(O)nc2c1CCCC2","InChI=1S/C9H10N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)","pKa1",3.36,20,"C=0.00014, I=0.01","O5","Approximate","A75",,,"quinazolinecarboxylic acid, 5,6,7,8-tetrahydro-2-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4748","O=C(O)c1nc(O)nc2c1CCCC2","InChI=1S/C9H10N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)","pKa2",10.38,20,"C=0.00014, I=0.01","O5","Approximate","A75",,,"quinazolinecarboxylic acid, 5,6,7,8-tetrahydro-2-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4749","Cc1nc2c([nH]c1=O)c(=O)n(C)c(=O)n2C","InChI=1S/C9H10N4O3/c1-4-7(14)11-5-6(10-4)12(2)9(16)13(3)8(5)15/h1-3H3,(H,11,14)","pKa1",6.7,20,,"E3bg","Approximate","P43",,,"pteridine-2,4,6(1H,3H,5H)-trione, 1,3,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4751","Cc1nc2c(=O)n(C)c(=O)n(C)c2[nH]c1=O","InChI=1S/C9H10N4O3/c1-4-7(14)11-6-5(10-4)8(15)13(3)9(16)12(6)2/h1-3H3,(H,11,14)","pKa1",3.8,20,,"E3bg","Approximate","P42",,,"pteridine-2,4,7(1H,3H,8H)-trione, 1,3,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4752","Cc1nc2c(=O)n(C)c(=O)[nH]c2n(C)c1=O","InChI=1S/C9H10N4O3/c1-4-7(14)12(2)6-5(10-4)8(15)13(3)9(16)11-6/h1-3H3,(H,11,16)","pKa1",4.22,20,"C=0.001","E3bg","Approximate","P47",,,"pteridine-2,4,7(1H,3H,8H)-trione, 3,6,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4753","COc1ccccc1SCC(=O)O","InChI=1S/C9H10O3S/c1-12-7-4-2-3-5-8(7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.59,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(2-methoxyphenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4754","COc1cccc(SCC(=O)O)c1","InChI=1S/C9H10O3S/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.39,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(3-methoxyphenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4754","COc1cccc(SCC(=O)O)c1","InChI=1S/C9H10O3S/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.546,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(3-methoxyphenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4755","COc1ccc(SCC(=O)O)cc1","InChI=1S/C9H10O3S/c1-12-7-2-4-8(5-3-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.54,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(4-methoxyphenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4755","COc1ccc(SCC(=O)O)cc1","InChI=1S/C9H10O3S/c1-12-7-2-4-8(5-3-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.7,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(4-methoxyphenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4756","Cc1cccc(S(=O)CC(=O)O)c1","InChI=1S/C9H10O3S/c1-7-3-2-4-8(5-7)13(12)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",2.756,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(m-tolyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4757","Cc1ccc(S(=O)CC(=O)O)cc1","InChI=1S/C9H10O3S/c1-7-2-4-8(5-3-7)13(12)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",2.74,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(p-tolyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4758","COc1ccccc1[Se]CC(=O)O","InChI=1S/C9H10O3Se/c1-12-7-4-2-3-5-8(7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.87,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(2-methoxyphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4759","COc1cccc([Se]CC(=O)O)c1","InChI=1S/C9H10O3Se/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.73,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(3-methoxyphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4760","COc1ccc([Se]CC(=O)O)cc1","InChI=1S/C9H10O3Se/c1-12-7-2-4-8(5-3-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.86,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(4-methoxyphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4762","Cn1c(=O)c2[nH]c(=O)c(=O)n(C)c2n(C)c1=O","InChI=1S/C9H10N4O4/c1-11-6-4(10-5(14)8(11)16)7(15)13(3)9(17)12(6)2/h1-3H3,(H,10,14)","pKa1",7.64,20,"C=0.001","E3bg","Uncertain","P46",,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 1,3-8-trimethyl-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant4763","Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O","InChI=1S/C9H10N4O4/c1-4-8(16)13(2-3-14)6-5(10-4)7(15)12-9(17)11-6/h14H,2-3H2,1H3,(H2,11,12,15,17)","pKa1",4,20,,"E3bg","Approximate","P54",,,"pteridine-2,4,7(1H,3H,8H)-trione, 8-(2-hydroxyethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4763","Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O","InChI=1S/C9H10N4O4/c1-4-8(16)13(2-3-14)6-5(10-4)7(15)12-9(17)11-6/h14H,2-3H2,1H3,(H2,11,12,15,17)","pKa2",13.1,20,,"O6","Uncertain","P54",,,"pteridine-2,4,7(1H,3H,8H)-trione, 8-(2-hydroxyethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4764","COc1ccc(S(=O)CC(=O)O)cc1","InChI=1S/C9H10O4S/c1-13-7-2-4-8(5-3-7)14(12)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",2.754,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(4-methoxyphenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4765","Cc1cccc(S(=O)(=O)CC(=O)O)c1","InChI=1S/C9H10O4S/c1-7-3-2-4-8(5-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",2.567,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(m-tolyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4766","Cc1ccc(S(=O)(=O)CC(=O)O)cc1","InChI=1S/C9H10O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",2.542,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(p-tolyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4767","O=[N+]([O-])C(COCc1ccccc1)[N+](=O)[O-]","InChI=1S/C9H10N2O5/c12-10(13)9(11(14)15)7-16-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2","pKa1",3.44,20,,"O5","Approximate","T58a",,,"ethane, 1-benzyloxy-2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4768","CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O","InChI=1S/C9H10N2O5/c1-5(2)7-3-6(10(13)14)4-8(9(7)12)11(15)16/h3-5,12H,1-2H3","pKa1",4.536,25,"C=0.0001","O5a","Approximate","R30",,,"phenol, 2-isopropyl-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4769","N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O","InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1","pKa2",6.8,"not_stated","C=0.00025, I=0.9","O5","Uncertain","R24",,,"propanoic acid, 2-amino-3-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"3-Nitrotyrosine","serjeant",,"A",, +"serjeant4769","N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O","InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1","pKa2",6.8,"not_stated","I=1.0","O5","Uncertain","M42",,,"propanoic acid, 2-amino-3-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"3-Nitrotyrosine","serjeant",,"A",, +"serjeant4769","N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O","InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1","pKa2",7.5,"not_stated","value in 8M urea","O5","Uncertain","M42",,,"propanoic acid, 2-amino-3-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"3-Nitrotyrosine","serjeant",,"A",, +"serjeant4770","CS(=O)(=O)c1ccc(OCC(=O)O)cc1","InChI=1S/C9H10O5S/c1-15(12,13)8-4-2-7(3-5-8)14-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",2.85,25,,"E3ag","Approximate","H48","Value in mixed solvent is also given",,"acetic acid, 2-(4-mesylphenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4771","COc1cccc(S(=O)(=O)CC(=O)O)c1","InChI=1S/C9H10O5S/c1-14-7-3-2-4-8(5-7)15(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",2.588,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(3-methoxyphenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4772","COc1ccc(S(=O)(=O)CC(=O)O)cc1","InChI=1S/C9H10O5S/c1-14-7-2-4-8(5-3-7)15(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",2.602,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(4-methoxyphenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4773","Cc1nc2cnc(=S)nc-2n(C)c1C","InChI=1S/C9H10N4S/c1-5-6(2)13(3)8-7(11-5)4-10-9(14)12-8/h4H,1-3H3","pKa1",8.8,20,"C=0.00004 in 0.01M buffer","O5","Approximate","J4",,,"pteridine-2(8H)-thione, 6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4774","CCN=Cc1ccccc1O","InChI=1S/C9H11NO/c1-2-10-7-8-5-3-4-6-9(8)11/h3-7,11H,2H2,1H3","pK(OH)",11.8,25,,"O5","Uncertain","G44",,,"phenol, 2-ethyliminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant4775","CC(=O)N(C)c1ccccc1O","InChI=1S/C9H11NO2/c1-7(11)10(2)8-5-3-4-6-9(8)12/h3-6,12H,1-2H3","pKa1",8.6,25,,"E","Uncertain","V13",,,"acetamide, N-(2-hydroxyphenyl)-N-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25+0.5", +"serjeant4776","NCc1cccc(CC(=O)O)c1","InChI=1S/C9H11NO2/c10-6-8-3-1-2-7(4-8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)","pKaH1",3.83,25,,"E3ag","Approximate","H49","Values in mixed solvents are also given",,"acetic acid, 2-(3-aminomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4777","NCc1ccc(CC(=O)O)cc1","InChI=1S/C9H11NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)","pKaH1",3.88,25,,"E3ag","Approximate","H49","Values in mixed solvents are also given",,"acetic acid, 2-(4-aminomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4778","CN(C)c1ccccc1C(=O)O","InChI=1S/C9H11NO2/c1-10(2)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)","pKa1",8.51,25,"I=0.105, mixed constant","E3bg","Approximate","H20",,,"benzoic acid, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4779","N#CC12CCC(C(=O)O)(CC1)C2","InChI=1S/C9H11NO2/c10-6-8-1-3-9(5-8,4-2-8)7(11)12/h1-5H2,(H,11,12)","pKa1",4.227,25,,"E3bg","Approximate","W29","Values in mixed solvents are also given",,"bicyclo[2.2.1]heptane-1-carboxylic acid, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4780","N[C@@H](Cc1ccccc1)C(=O)O","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","pKa1",9.02,25,"I=0.16(KNO3), mixed constant","E3bg","Approximate","M72","Thermodynamic quantities are also given",,"propanoic acid, 2-amino-3-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Phenylalanine","serjeant",,"A",, +"serjeant4781","Nc1nc2c(c(C(=O)O)n1)CCCC2","InChI=1S/C9H11N3O2/c10-9-11-6-4-2-1-3-5(6)7(12-9)8(13)14/h1-4H2,(H,13,14)(H2,10,11,12)","pKaH1",0.61,20,"C=0.000035, I=0.01","O5","Approximate","A75",,,"4-Quinazolinecarboxylic acid, 2-amino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4781","Nc1nc2c(c(C(=O)O)n1)CCCC2","InChI=1S/C9H11N3O2/c10-9-11-6-4-2-1-3-5(6)7(12-9)8(13)14/h1-4H2,(H,13,14)(H2,10,11,12)","pKa1",4.72,20,"C=0.000035, I=0.01","O5","Approximate","A75",,,"4-Quinazolinecarboxylic acid, 2-amino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4782","C[S+](C)c1cccc(C(=O)O)c1","InChI=1S/C9H10O2S/c1-12(2)8-5-3-4-7(6-8)9(10)11/h3-6H,1-2H3/p+1","pKa1",3.2,25,"(cation) Anion=p-toluene sulfonate","E3ag","Approximate","B103",,,"benzoic acid, 3-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4783","C[S+](C)c1ccc(C(=O)O)cc1","InChI=1S/C9H10O2S/c1-12(2)8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3/p+1","pKa1",3.3,25,"(cation) Anion=p-toluene sulfonate","E3ag","Approximate","B103",,,"benzoic acid, 4-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4784","CCOc1cc(N)ccc1C(=O)O","InChI=1S/C9H11NO3/c1-2-13-8-5-6(10)3-4-7(8)9(11)12/h3-5H,2,10H2,1H3,(H,11,12)","pKa1",5.32,,"Conditions not stated","E3bg","Uncertain","V3",,,"benzoic acid, 4-amino-2-ethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4785","O=C(NO)C(CO)c1ccccc1","InChI=1S/C9H11NO3/c11-6-8(9(12)10-13)7-4-2-1-3-5-7/h1-5,8,11,13H,6H2,(H,10,12)","pKa1",9,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","G38",,,"propanohydroxamic acid, 3-hydroxy-2-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4786","N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1","pKaH1",2.25,25,"I=0.1(KCl), mixed constant","O5","Uncertain","S54",,,"propanoic acid, 2-amino-3-(p-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Tyrosine","serjeant",,"AH",, +"serjeant4786","N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1","pKa1",10.07,25,"I=0.1(KCl), mixed constant","O5","Approximate","E20",,,"propanoic acid, 2-amino-3-(p-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Tyrosine","serjeant",,"A",, +"serjeant4787","C=CCn1c(=O)[nH]c(=O)n(CC=C)c1=O","InChI=1S/C9H11N3O3/c1-3-5-11-7(13)10-8(14)12(6-4-2)9(11)15/h3-4H,1-2,5-6H2,(H,10,13,14)","pKa1",7.21,,"Conditions not stated",,"Uncertain","A73",,,"1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,5-diallyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4788","CN(C)c1nc2c(c(C(=O)O)n1)NC(=O)CN2","InChI=1S/C9H11N5O3/c1-14(2)9-12-6(8(16)17)5-7(13-9)10-3-4(15)11-5/h3H2,1-2H3,(H,11,15)(H,16,17)(H,10,12,13)","pKa1",0.57,20,"C=0.002, mixed constants;","O6","Uncertain","C59",,,"4-Pteridinecarboxylic acid, 2-dimethylamino-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4788","CN(C)c1nc2c(c(C(=O)O)n1)NC(=O)CN2","InChI=1S/C9H11N5O3/c1-14(2)9-12-6(8(16)17)5-7(13-9)10-3-4(15)11-5/h3H2,1-2H3,(H,11,15)(H,16,17)(H,10,12,13)","pKa1",7.31,,"C=0.002, mixed constants;","E3bg","Uncertain","C59",,,"4-Pteridinecarboxylic acid, 2-dimethylamino-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4788","CN(C)c1nc2c(c(C(=O)O)n1)NC(=O)CN2","InChI=1S/C9H11N5O3/c1-14(2)9-12-6(8(16)17)5-7(13-9)10-3-4(15)11-5/h3H2,1-2H3,(H,11,15)(H,16,17)(H,10,12,13)","pKa1",">13",,"C=0.002, mixed constants;","O7","Uncertain","C59",,,"4-Pteridinecarboxylic acid, 2-dimethylamino-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4789","CCNc1ncc2c(n1)NC(=O)C(C(=O)O)N2","InChI=1S/C9H11N5O3/c1-2-10-9-11-3-4-6(14-9)13-7(15)5(12-4)8(16)17/h3,5,12H,2H2,1H3,(H,16,17)(H2,10,11,13,14,15)","pKa1",7.16,,"Conditions not stated",,"Uncertain","P58",,,"6-Pteridinecarboxylic acid, 2-ethylamino-5,6,7,8-tetrahydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4790","CC1(C)C(=O)NC(=O)C12CCC(=O)O2","InChI=1S/C9H11NO4/c1-8(2)6(12)10-7(13)9(8)4-3-5(11)14-9/h3-4H2,1-2H3,(H,10,12,13)","pKa1",7.9,,"Conditions not stated","E3bg","Uncertain","C62",,,"1-Oxa-7-azaspiro[4.4]nonane-2,6,8-trione, 9,9-dimethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4791","O=C(O)CN(CC(=O)O)Cc1ccco1","InChI=1S/C9H11NO5/c11-8(12)5-10(6-9(13)14)4-7-2-1-3-15-7/h1-3H,4-6H2,(H,11,12)(H,13,14)","pKaH1",2.17,20,"I=0.1(KNO3), concentration constants","E3bg","Approximate","I111",,,"3-Azapentanedioic acid, 3-furfuryl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-furfuryl","serjeant",,"AH",, +"serjeant4791","O=C(O)CN(CC(=O)O)Cc1ccco1","InChI=1S/C9H11NO5/c11-8(12)5-10(6-9(13)14)4-7-2-1-3-15-7/h1-3H,4-6H2,(H,11,12)(H,13,14)","pKa1",8.41,20,"I=0.1(KNO3), concentration constants","E3bg","Approximate","I111",,,"3-Azapentanedioic acid, 3-furfuryl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-furfuryl","serjeant",,"A",, +"serjeant4792","COP(=O)(OC)c1cccc(C(=O)O)c1","InChI=1S/C9H11O5P/c1-13-15(12,14-2)8-5-3-4-7(6-8)9(10)11/h3-6H,1-2H3,(H,10,11)","pKa1",3.74,25,"Conditions not stated","E3bg","Uncertain","T61","Value in mixed solvent is also given",,"benzoic acid, 3-dimethoxyphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4793","COP(=O)(OC)c1ccc(C(=O)O)cc1","InChI=1S/C9H11O5P/c1-13-15(12,14-2)8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3,(H,10,11)","pKa1",3.61,25,"Conditions not stated","E3bg","Uncertain","T61","Value in mixed solvent is also given",,"benzoic acid, 4-dimethoxyphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4794","CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O","InChI=1S/C9H11N3O7/c1-11-8(18)6(7(17)10-9(11)19)12(2-4(13)14)3-5(15)16/h6H,2-3H2,1H3,(H,13,14)(H,15,16)(H,10,17,19)","pKaH1",1.85,20,"I=0.1((CH3)4N.NO3) titration with (CH3)4NOH","E",,"F38",,,"3-Azapentanedioic acid, 3-(1-methyl-2,4,6-trioxohexahydropyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-methyl-2,4,6- trioxohexahydropyrimidin-5-yl)","serjeant",,"AH",, +"serjeant4794","CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O","InChI=1S/C9H11N3O7/c1-11-8(18)6(7(17)10-9(11)19)12(2-4(13)14)3-5(15)16/h6H,2-3H2,1H3,(H,13,14)(H,15,16)(H,10,17,19)","pKa1",2.67,20,"I=0.1((CH3)4N.NO3) titration with (CH3)4NOH","E",,"F38",,,"3-Azapentanedioic acid, 3-(1-methyl-2,4,6-trioxohexahydropyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-methyl-2,4,6- trioxohexahydropyrimidin-5-yl)","serjeant",,"A",, +"serjeant4794","CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O","InChI=1S/C9H11N3O7/c1-11-8(18)6(7(17)10-9(11)19)12(2-4(13)14)3-5(15)16/h6H,2-3H2,1H3,(H,13,14)(H,15,16)(H,10,17,19)","pKa2",9.81,20,"I=0.1((CH3)4N.NO3) titration with (CH3)4NOH","E",,"F38",,,"3-Azapentanedioic acid, 3-(1-methyl-2,4,6-trioxohexahydropyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-methyl-2,4,6- trioxohexahydropyrimidin-5-yl)","serjeant",,"A",, +"serjeant4794","CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O","InChI=1S/C9H11N3O7/c1-11-8(18)6(7(17)10-9(11)19)12(2-4(13)14)3-5(15)16/h6H,2-3H2,1H3,(H,13,14)(H,15,16)(H,10,17,19)","pKa1",2.67,20,"I=0.11(CH3)4N.NO3)","E3bg","Approximate","I9",,,"3-Azapentanedioic acid, 3-(1-methyl-2,4,6-trioxohexahydropyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-methyl-2,4,6- trioxohexahydropyrimidin-5-yl)","serjeant",,"A","20 (assumed)", +"serjeant4794","CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O","InChI=1S/C9H11N3O7/c1-11-8(18)6(7(17)10-9(11)19)12(2-4(13)14)3-5(15)16/h6H,2-3H2,1H3,(H,13,14)(H,15,16)(H,10,17,19)","pKa2",9.81,20,"I=0.11(CH3)4N.NO3)","E3bg","Approximate","I9",,,"3-Azapentanedioic acid, 3-(1-methyl-2,4,6-trioxohexahydropyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-methyl-2,4,6- trioxohexahydropyrimidin-5-yl)","serjeant",,"A","20 (assumed)", +"serjeant4795","Sc1cccc2c1NCCC2","InChI=1S/C9H11NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2","pKaH1",3.38,,"Microscopic constants also given",,,"S123",,,"8-Quinolinethiol, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",, +"serjeant4795","Sc1cccc2c1NCCC2","InChI=1S/C9H11NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2","pKa1",6.63,,"Microscopic constants also given",,,"S123",,,"8-Quinolinethiol, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4796","CN(Cc1ccccc1)C(=S)S","InChI=1S/C9H11NS2/c1-10(9(11)12)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)","pKa1",4.66,,"C=0.1","E",,"T65",,,"methanedithioic acid, (N-benzyl-N-methyl)amino-","['manual_no_smiles']",1,"Dithiocarbamic acid, N-benzyl-N-methyl","serjeant",,"A",, +"serjeant4797","CC(O)(C(=N)N)c1ccccc1","InChI=1S/C9H12N2O/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H3,10,11)","pKaH1",10.96,25,"Decomposition I=0.1 (KCl) occurs; results obtained from extrapolation, to zero time","E3ag","Uncertain","G34",,,"propanamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Atrolactamidine","serjeant",,"AH",, +"serjeant4797","CC(O)(C(=N)N)c1ccccc1","InChI=1S/C9H12N2O/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H3,10,11)","pKa1",12.72,25,"Decomposition I=0.1 (KCl) occurs; results obtained from extrapolation, to zero time","E3ag","Uncertain","G34",,,"propanamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Atrolactamidine","serjeant",,"A",, +"serjeant4798","Cc1nc(=O)c2c([nH]1)CCCC2","InChI=1S/C9H12N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H2,1H3,(H,10,11,12)","pKaH1",3.73,20,"C<0.001, I=0.01, mixed constants","O5","Approximate","B134",,,"quinazolin-4(1H)-one, 5,6,7,8-tetrahydro-2-methyl- -","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"AH",, +"serjeant4798","Cc1nc(=O)c2c([nH]1)CCCC2","InChI=1S/C9H12N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H2,1H3,(H,10,11,12)","pKa1",10.5,20,"C<0.001, I=0.01, mixed constants","O5","Approximate","B134",,,"quinazolin-4(1H)-one, 5,6,7,8-tetrahydro-2-methyl- -","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4799","CN(C)c1ccccc1C(=O)NO","InChI=1S/C9H12N2O2/c1-11(2)8-6-4-3-5-7(8)9(12)10-13/h3-6,13H,1-2H3,(H,10,12)","pKa1",9.05,30,,"E3bg","Uncertain","S117",,,"benzohydroxamic acid, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4800","O=S(O)CCCc1ccccc1","InChI=1S/C9H12O2S/c10-12(11)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,10,11)","pKa1",2.05,20,"C=0.02, mixed constant","E3bg","Approximate","R54",,,"1-Propanesulfinic-acid, 3-phenyl-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant4801","O=c1[nH]cc(C2CCCC2O)c(=O)[nH]1","InChI=1S/C9H12N2O3/c12-7-3-1-2-5(7)6-4-10-9(14)11-8(6)13/h4-5,7,12H,1-3H2,(H2,10,11,13,14)","pKa1",9.7,,"Conditions not stated","O5","Uncertain","F20",,,"pyrimidine-2,4(1H,3H)-dione, 5-(2-hydroxycyclopentanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4802","Cc1cn(C2CCCO2)c(=O)[nH]c1=O","InChI=1S/C9H12N2O3/c1-6-5-11(7-3-2-4-14-7)9(13)10-8(6)12/h5,7H,2-4H2,1H3,(H,10,12,13)","pKa1",9.59,,"Conditions not stated","O5","Uncertain","G17",,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-1-oxolan-2-yl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4803","CCn1c(=O)c2[nH]c(=O)[nH]c2n(CC)c1=O","InChI=1S/C9H12N4O3/c1-3-12-6-5(10-8(15)11-6)7(14)13(4-2)9(12)16/h3-4H2,1-2H3,(H2,10,11,15)","pKa1",5.75,"not_stated","Mixed constant","O5","Uncertain","B65",,,"purine-2,6,8(1H,3H,7H)-trione, 1,3-diethyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4803a","Cc1cc(O)cc(C)c1S(C)(=O)=O","InChI=1S/C9H12O3S/c1-6-4-8(10)5-7(2)9(6)13(3,11)12/h4-5,10H,1-3H3","pKa1",8.13,25,,,"Uncertain","C76",,,"phenol, 4-mesyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4804","COC(=O)C1=CN(C)C(=O)NC1CC(=O)O","InChI=1S/C9H12N2O5/c1-11-4-5(8(14)16-2)6(3-7(12)13)10-9(11)15/h4,6H,3H2,1-2H3,(H,10,15)(H,12,13)","pKa1",4.4,,"Conditions not stated",,"Uncertain","S136",,,"acetic acid, 2-(1,2,3,4-tetrahydro-5-methoxycarbonyl-1-methyl-2-oxopyrimidin-4-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4805","CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1","InChI=1S/C9H12N4O5/c1-2-18-9-12-6(8(16)17)5(10)7(13-9)11-3-4(14)15/h2-3,10H2,1H3,(H,14,15)(H,16,17)(H,11,12,13)","pKaH1",3.6,20,"C=0.002, mixed constants;","E3bg","Uncertain","C59","pK assignment discussed",,"acetic acid, 2-(5-amino-4-carboxy-2-ethoxypyrimidin-6-yl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4805","CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1","InChI=1S/C9H12N4O5/c1-2-18-9-12-6(8(16)17)5(10)7(13-9)11-3-4(14)15/h2-3,10H2,1H3,(H,14,15)(H,16,17)(H,11,12,13)","pKa1",7.33,20,"C=0.002, mixed constants;","E3bg","Approximate","C59","pK assignment discussed",,"acetic acid, 2-(5-amino-4-carboxy-2-ethoxypyrimidin-6-yl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4806","O=c1[nH]cc([C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H12N2O6/c12-4-2-17-7(6(14)5(4)13)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7-/m1/s1","pKa3",9.6,,"Conditions not stated","O5","Very uncertain","C73",,,"Pseudouridine AF","['OPSIN_nickname1', 'chemaxon_nickname1']",2,"Pyrimidine-2,4(1H,3H)-dione, 5-(α-D-ribopyranosyl)-","serjeant",,"A",, +"serjeant4806","O=c1[nH]cc([C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H12N2O6/c12-4-2-17-7(6(14)5(4)13)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7-/m1/s1","pKa4",">13",,"Conditions not stated","O5","Very uncertain","C73",,,"Pseudouridine AF","['OPSIN_nickname1', 'chemaxon_nickname1']",2,"Pyrimidine-2,4(1H,3H)-dione, 5-(α-D-ribopyranosyl)-","serjeant",,"A",, +"serjeant4807","O=c1ccn([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H12N2O6/c12-4-3-17-8(7(15)6(4)14)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1","pKa3",9.6,,"Conditions not stated","O5","Very uncertain","C73",,,"Pseudouridine AS","['manual_no_smiles']",1,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribopyranosyl)-)","serjeant",,"A",, +"serjeant4807","O=c1ccn([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H12N2O6/c12-4-3-17-8(7(15)6(4)14)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1","pKa4",">13",,"Conditions not stated","O5","Very uncertain","C73",,,"Pseudouridine AS","['manual_no_smiles']",1,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribopyranosyl)-)","serjeant",,"A",, +"serjeant4808","O=c1[nH]cc([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7-/m1/s1","pKa1",9.19,30,,"O5","Approximate","O5",,,"Pseudouridine B","['pubchem_name1', 'manual_only_one']",2,"Pyrimidine-2,4(1H,3H)-dione, 5-(α-D-ribofuranosyl)-)","serjeant",,"A",, +"serjeant4809","O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1","pKa1",9.1,"not_stated","I=0.05","O5","Uncertain","D53",,,"Pseudouridine C","['cirpy_name1', 'chemaxon_name1']",2,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribofuranosyl)-)","serjeant",,"A",, +"serjeant4809","O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1","pKa2",12.5,"not_stated","I=0.05","O5","Uncertain","D53",,,"Pseudouridine C","['cirpy_name1', 'chemaxon_name1']",2,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribofuranosyl)-)","serjeant",,"A",, +"serjeant4809","O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1","pKa1",8.97,30,"I=0.05","O5","Approximate","O5",,,"Pseudouridine C","['cirpy_name1', 'chemaxon_name1']",2,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribofuranosyl)-)","serjeant",,"A",, +"serjeant4809","O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1","pKa1",9,,"Conditions not stated","E3bg","Uncertain","C27",,,"Pseudouridine C","['cirpy_name1', 'chemaxon_name1']",2,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribofuranosyl)-)","serjeant",,"A",, +"serjeant4810","O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1","pKa1",9.2,20,"I=1.0(NaNO3)","E3bg","Approximate","F19",,,"Uridine","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidine-2,4(1H,3H)-dione, 1-(β-D-ribofuranosyl)-","serjeant",,"A",, +"serjeant4810","O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1","pKa1",9.25,25,"titrant (CH3)4NOH","E3bg","Approximate","J16",,,"Uridine","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidine-2,4(1H,3H)-dione, 1-(β-D-ribofuranosyl)-","serjeant",,"A",, +"serjeant4811","Cc1nc(=S)c2c([nH]1)CCCC2","InChI=1S/C9H12N2S/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H2,1H3,(H,10,11,12)","pKaH1",2.35,20,"C<0.001, I=0.01, mixed constant","O5","Uncertain","B134",,,"quinazoline-4(1H)-thione, 5,6,7,8-tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4811","Cc1nc(=S)c2c([nH]1)CCCC2","InChI=1S/C9H12N2S/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H2,1H3,(H,10,11,12)","pKa1",8.91,20,"C<0.001, I=0.01, mixed constant","O5","Approximate","B134",,,"quinazoline-4(1H)-thione, 5,6,7,8-tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4812","NCCCc1ccccc1O","InChI=1S/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6,11H,3,5,7,10H2","pKa1(OH)",9.51,25,"I=0.1 (KCl), mixed constant","O5","Approximate","E20",,,"phenol, 2-(3-aminopropyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4813","CN(C)Cc1ccccc1O","InChI=1S/C9H13NO/c1-10(2)7-8-5-3-4-6-9(8)11/h3-6,11H,7H2,1-2H3","pKa1(OH)",8.62,25,"I=0.1 (KCl), mixed constant","O5","Approximate","E19",,,"phenol, 2-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4813","CN(C)Cc1ccccc1O","InChI=1S/C9H13NO/c1-10(2)7-8-5-3-4-6-9(8)11/h3-6,11H,7H2,1-2H3","pKa1",8.53,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 2-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4814","CN(C)Cc1cccc(O)c1","InChI=1S/C9H13NO/c1-10(2)7-8-4-3-5-9(11)6-8/h3-6,11H,7H2,1-2H3","pKa1(OH)",8.88,25,"I=0.1(KCl), mixed constant","O5","Approximate","E20",,,"phenol, 3-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4815","CN(C)Cc1ccc(O)cc1","InChI=1S/C9H13NO/c1-10(2)7-8-3-5-9(11)6-4-8/h3-6,11H,7H2,1-2H3","pKa1(OH)",8.83,25,"I=0.1(KCl), mixed constant","O5","Approximate","E20",,,"phenol, 4-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4816","CN(C)c1ccc(C(=O)NN)cc1","InChI=1S/C9H13N3O/c1-12(2)8-5-3-7(4-6-8)9(13)11-10/h3-6H,10H2,1-2H3,(H,11,13)","pKa1(NH)",13.03,25,"Mixed constant (?)","O5","Uncertain","T43, T44",,,"benzohydrazide, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4817","CCN(O)N=Nc1ccc(C)cc1","InChI=1S/C9H13N3O/c1-3-12(13)11-10-9-6-4-8(2)5-7-9/h4-7,13H,3H2,1-2H3","pKa1",12.67,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Uncertain","D54",,,"triazen-3-ol, 3-ethyl-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4818","CCCN(O)N=Nc1ccccc1","InChI=1S/C9H13N3O/c1-2-8-12(13)11-10-9-6-4-3-5-7-9/h3-7,13H,2,8H2,1H3","pKa1",12.39,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Uncertain","D54",,,"triazen-3-ol, 1-phenyl-3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4819","CN(C)Cc1cccc(O)c1O","InChI=1S/C9H13NO2/c1-10(2)6-7-4-3-5-8(11)9(7)12/h3-5,11-12H,6H2,1-2H3","pKa1",8.01,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"1,2-Benzenediol, 3-(N,N-dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4820","O=C(O)C#CCN1CCCCC1","InChI=1S/C9H13NO2/c11-9(12)5-4-8-10-6-2-1-3-7-10/h1-3,6-8H2,(H,11,12)","pKaH1",1.78,20,"Mixed constants","E3bg","Approximate","B39",,,"2-Butynoic acid, 4-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4820","O=C(O)C#CCN1CCCCC1","InChI=1S/C9H13NO2/c11-9(12)5-4-8-10-6-2-1-3-7-10/h1-3,6-8H2,(H,11,12)","pKa1",8.03,20,"Mixed constants","E3bg","Approximate","B39",,,"2-Butynoic acid, 4-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4821","CCN(O)N=Nc1ccc(OC)cc1","InChI=1S/C9H13N3O2/c1-3-12(13)11-10-8-4-6-9(14-2)7-5-8/h4-7,13H,3H2,1-2H3","pKa1",12.85,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Uncertain","D54",,,"triazen-3-ol, 3-ethyl-1-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4822","Nc1nc(=O)[nH]cc1C1CCCC1O","InChI=1S/C9H13N3O2/c10-8-6(4-11-9(14)12-8)5-2-1-3-7(5)13/h4-5,7,13H,1-3H2,(H3,10,11,12,14)","pKa1",4.49,,"Conditions not stated","O5","Uncertain","F20",,,"pyrimidin-2(1H)-one, 4-amino-5-(2'-hydroxycyclopentyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4823","NC1=NC2=C(CCCC2)C(C(=O)O)N1","InChI=1S/C9H13N3O2/c10-9-11-6-4-2-1-3-5(6)7(12-9)8(13)14/h7H,1-4H2,(H,13,14)(H3,10,11,12)","pKaH1",2.71,20,"C=0.0001, I=0.01","O5","Approximate","A75",,,"4-Quinazolinecarboxylic acid, 2-amino-3,4,5,6,7,8-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4823","NC1=NC2=C(CCCC2)C(C(=O)O)N1","InChI=1S/C9H13N3O2/c10-9-11-6-4-2-1-3-5(6)7(12-9)8(13)14/h7H,1-4H2,(H,13,14)(H3,10,11,12)","pKa1",12.22,20,"C=0.0001, I=0.01","O5","Approximate","A75",,,"4-Quinazolinecarboxylic acid, 2-amino-3,4,5,6,7,8-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4824","O=C(O)C12CCC(Br)(CC1)CC2","InChI=1S/C9H13BrO2/c10-9-4-1-8(2-5-9,3-6-9)7(11)12/h1-6H2,(H,11,12)","pKa1",4.619,25,,"E3bg, D4","Approximate","W29","Values in mixed solvents are also given",,"bicyclo[2.2.2]octane-1-carboxylic acid, 4-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4825","CN(C)Cc1cc(O)c(O)c(O)c1","InChI=1S/C9H13NO3/c1-10(2)5-6-3-7(11)9(13)8(12)4-6/h3-4,11-13H,5H2,1-2H3","pKa1",8.26,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"1,2,3-Benzenetriol, 5-(N,N-dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4826","CNC[C@H](O)c1ccc(O)c(O)c1","InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1","pKaH1([-] isomer)",2.75,0,"I=0.06(KCl), mixed constants","E3bg","Approximate","A65",,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Adrenaline","serjeant",,"AH",, +"serjeant4826","CNC[C@H](O)c1ccc(O)c(O)c1","InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1","pKa1([-] isomer)",9.61,0,"I=0.06(KCl), mixed constants","E3bg","Approximate","A65",,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Adrenaline","serjeant",,"A",, +"serjeant4826","CNC[C@H](O)c1ccc(O)c(O)c1","InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1","pKa2([-] isomer)",10.98,0,"I=0.06(KCl), mixed constants","E3bg","Approximate","A65",,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Adrenaline","serjeant",,"A",, +"serjeant4826","CNC[C@H](O)c1ccc(O)c(O)c1","InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1","pKa1([+] isomer)",9.17,0,"I=0.06(KCl), mixed constants","E3bg","Approximate","A65",,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Adrenaline","serjeant",,"A",, +"serjeant4826","CNC[C@H](O)c1ccc(O)c(O)c1","InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1","pKa2([+] isomer)",10.57,0,"I=0.06(KCl), mixed constants","E3bg","Approximate","A65",,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Adrenaline","serjeant",,"A",, +"serjeant4826","CNC[C@H](O)c1ccc(O)c(O)c1","InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1","pKa1([+] isomer)",8.64,25,"I=0.06(KCl), mixed constants","E3bg","Approximate","A65",,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Adrenaline","serjeant",,"A",, +"serjeant4826","CNC[C@H](O)c1ccc(O)c(O)c1","InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1","pKa2([+] isomer)",9.96,25,"I=0.06(KCl), mixed constants","E3bg","Approximate","A65",,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Adrenaline","serjeant",,"A",, +"serjeant4827","CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)O)n1","InChI=1S/C9H13N5O4/c1-14(2)9-12-6(8(17)18)5(10)7(13-9)11-3-4(15)16/h3,10H2,1-2H3,(H,15,16)(H,17,18)(H,11,12,13)","pKa1",9.85,20,"C=0.005, mixed constant;","E3bg","Uncertain","C59","pK assignment discussed",,"acetic acid, 2-(5-amino-4-carboxy-2-dimethylaminopyrimidin-6-yl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4828","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKa1",4.09,20,"I=0.1-1.0","O5, R4","Approximate","W48","Thermodynamic quantities are derived from the results",,"Cytidine","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-","serjeant",,"A",, +"serjeant4828","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKa1",4.23,20,"I=1.0(NaNO3), mixed constant","E3bg","Approximate","F19",,,"Cytidine","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-","serjeant",,"A",, +"serjeant4828","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKa1",4.19,10,"I=0.1-1.0","O5, R4","Approximate","W48","Thermodynamic quantities are derived from the results",,"Cytidine","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-","serjeant",,"A",, +"serjeant4828","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKa1",3.99,30,"I=0.1-1.0","O5, R4","Approximate","W48","Thermodynamic quantities are derived from the results",,"Cytidine","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-","serjeant",,"A",, +"serjeant4828","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKa1",3.89,40,"I=0.1-1.0","O5, R4","Approximate","W48","Thermodynamic quantities are derived from the results",,"Cytidine","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-","serjeant",,"A",, +"serjeant4828","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKa1",3.81,50,"I=0.1-1.0","O5, R4","Approximate","W48","Thermodynamic quantities are derived from the results",,"Cytidine","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-","serjeant",,"A",, +"serjeant4828","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKa1",3.73,60,"I=0.1-1.0","O5, R4","Approximate","W48","Thermodynamic quantities are derived from the results",,"Cytidine","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-","serjeant",,"A",, +"serjeant4828","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKa1",3.65,70,"I=0.1-1.0","O5, R4","Approximate","W48","Thermodynamic quantities are derived from the results",,"Cytidine","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-","serjeant",,"A",, +"serjeant4828","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1","pKa1",3.58,80,"I=0.1-1.0","O5, R4","Approximate","W48","Thermodynamic quantities are derived from the results",,"Cytidine","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-","serjeant",,"A",, +"serjeant4829","O=C(O)CN1C(C(=O)O)CCCC1C(=O)O","InChI=1S/C9H13NO6/c11-7(12)4-10-5(8(13)14)2-1-3-6(10)9(15)16/h5-6H,1-4H2,(H,11,12)(H,13,14)(H,15,16)","pKa1",2.71,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","T30",,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4829","O=C(O)CN1C(C(=O)O)CCCC1C(=O)O","InChI=1S/C9H13NO6/c11-7(12)4-10-5(8(13)14)2-1-3-6(10)9(15)16/h5-6H,1-4H2,(H,11,12)(H,13,14)(H,15,16)","pKa2",9.33,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","T30",,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4829","O=C(O)CN1C(C(=O)O)CCCC1C(=O)O","InChI=1S/C9H13NO6/c11-7(12)4-10-5(8(13)14)2-1-3-6(10)9(15)16/h5-6H,1-4H2,(H,11,12)(H,13,14)(H,15,16)","pKaH1",1.3,25,"I=0.1(KNO3), concentration constants","E3bg","Uncertain","T30",,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH","25 (assumed)", +"serjeant4829","O=C(O)CN1C(C(=O)O)CCCC1C(=O)O","InChI=1S/C9H13NO6/c11-7(12)4-10-5(8(13)14)2-1-3-6(10)9(15)16/h5-6H,1-4H2,(H,11,12)(H,13,14)(H,15,16)","pKa1",2.71,25,"C=0.001-0.002, I=0.1(KNO3), concentration constants","E3bg","Approximate","K68",,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4829","O=C(O)CN1C(C(=O)O)CCCC1C(=O)O","InChI=1S/C9H13NO6/c11-7(12)4-10-5(8(13)14)2-1-3-6(10)9(15)16/h5-6H,1-4H2,(H,11,12)(H,13,14)(H,15,16)","pKa2",9.33,25,"C=0.001-0.002, I=0.1(KNO3), concentration constants","E3bg","Approximate","K68",,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4829","O=C(O)CN1C(C(=O)O)CCCC1C(=O)O","InChI=1S/C9H13NO6/c11-7(12)4-10-5(8(13)14)2-1-3-6(10)9(15)16/h5-6H,1-4H2,(H,11,12)(H,13,14)(H,15,16)","pKaH1",1.3,25,"C=0.001-0.002, I=0.1(KNO3), concentration constants","E3bg","Uncertain","K68",,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH","25 (assumed)", +"serjeant4831","O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O","InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)","pKaH1",2.1,20,,"E",,"E22",,,"3-Azaheptanedioic acid, 4-carboxy-3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4831","O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O","InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)","pKa1",2.7,20,,"E",,"E22",,,"3-Azaheptanedioic acid, 4-carboxy-3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4831","O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O","InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)","pKa2",4.8,20,,"E",,"E22",,,"3-Azaheptanedioic acid, 4-carboxy-3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4831","O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O","InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)","pKa3",9.66,20,,"E",,"E22",,,"3-Azaheptanedioic acid, 4-carboxy-3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4832","NC(CS)Cc1ccccc1","InChI=1S/C9H13NS/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2","pKaH1",7.93,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"1-Propanethiol, 2-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4832","NC(CS)Cc1ccccc1","InChI=1S/C9H13NS/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2","pKa1",10.29,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"1-Propanethiol, 2-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4833","NCC(S)Cc1ccccc1","InChI=1S/C9H13NS/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2","pKaH1",8,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"2-Propanethiol, 1-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4833","NCC(S)Cc1ccccc1","InChI=1S/C9H13NS/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2","pKa1",11.04,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"2-Propanethiol, 1-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4833a","C[N+](C)(C)c1ccccc1O","InChI=1S/C9H13NO/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,1-3H3/p+1","pKa1",7.43,25,"(cation) I=0.1 (KCl), mixed constant +(anion=iodide)","E3bg","Approximate","E20",,,"phenol, 2-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4834","C[N+](C)(C)c1cccc(O)c1","InChI=1S/C9H13NO/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3/p+1","pKa1",8.06,25,"(cation) (Anion=chloride)","O5","Approximate","K40",,,"phenol, 3-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4834","C[N+](C)(C)c1cccc(O)c1","InChI=1S/C9H13NO/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3/p+1","pKa1",8.12,25,"(cation), I=0.1 (KCl), mixed constant (anion=iodide)","E3bg","Approximate","E20",,,"phenol, 3-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4834","C[N+](C)(C)c1cccc(O)c1","InChI=1S/C9H13NO/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3/p+1","pKa1",8.03,"not_stated","(cation), I=0.01, (anion=iodide)","E3ag","Uncertain","O2",,,"phenol, 3-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4834","C[N+](C)(C)c1cccc(O)c1","InChI=1S/C9H13NO/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3/p+1","pKa1",8.04,25,"(cation), (Anion=p-toluenesulfonate)","E3ag","Approximate","B103",,,"phenol, 3-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4835","C[N+](C)(C)c1ccc(O)cc1","InChI=1S/C9H13NO/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3/p+1","pKa1",8.35,25,"(cation) (Anion=chloride)","O5","Approximate","K40",,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4835","C[N+](C)(C)c1ccc(O)cc1","InChI=1S/C9H13NO/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3/p+1","pKa1",8.34,25,"(cation) (Anion=chloride)","O5","Uncertain","W12",,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4835","C[N+](C)(C)c1ccc(O)cc1","InChI=1S/C9H13NO/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3/p+1","pKa1",8.9,25,"(cation)","O5","Uncertain","W12",,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant4835","C[N+](C)(C)c1ccc(O)cc1","InChI=1S/C9H13NO/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3/p+1","pKa1",8.3,25,"(cation) I=0.1 (KCl), mixed constant (anion=iodide)","E3bg","Approximate","E20",,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4835","C[N+](C)(C)c1ccc(O)cc1","InChI=1S/C9H13NO/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3/p+1","pKa1",8.21,"not_stated","(cation) I=0.01, (anion=iodide)","E3ag","Uncertain","O2",,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4835","C[N+](C)(C)c1ccc(O)cc1","InChI=1S/C9H13NO/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3/p+1","pKa1",8.34,25,"(cation) (Anion=p-toluenesulfonate)","E3ag","Approximate","B103",,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4836","Cn1cc(C(C)(C)C)c(=O)[nH]c1=O","InChI=1S/C9H14N2O2/c1-9(2,3)6-5-11(4)8(13)10-7(6)12/h5H,1-4H3,(H,10,12,13)","pKa1",10.8,,,,,"D48",,,"pyrimidine-2,4(1H,3H)-dione, 5-tert-butyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4837","Cn1c(=O)[nH]cc(C(C)(C)C)c1=O","InChI=1S/C9H14N2O2/c1-9(2,3)6-5-10-8(13)11(4)7(6)12/h5H,1-4H3,(H,10,13)","pKa1",10.9,,,,,"D48",,,"pyrimidine-2,4(1H,3H)-dione, 5-tert-butyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4838","CCC1(CC)C(=O)NC(=O)N(C)C1=O","InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)","pKa1",8.45,,"Conditions not stated","O5","Uncertain","F32",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-1-methyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Metharbital","serjeant",,"A",, +"serjeant4838","CCC1(CC)C(=O)NC(=O)N(C)C1=O","InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)","pKa1",8.2,,"Conditions not stated","O5","Uncertain","B189",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-1-methyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Metharbital","serjeant",,"A",, +"serjeant4839","CCC1(C(C)C)C(=O)NC(=O)NC1=O","InChI=1S/C9H14N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14)","pKa1",8.01,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4840","CCOC(OCC)c1cnc(=O)[nH]c1","InChI=1S/C9H14N2O3/c1-3-13-8(14-4-2)7-5-10-9(12)11-6-7/h5-6,8H,3-4H2,1-2H3,(H,10,11,12)","pKa1",7.8,"not_stated","C=0.01","E3bg","Uncertain","C58",,,"pyrimidin-2(1H)-one, 5-diethoxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4841","CC(C)C(C#N)(C(=O)O)C(C)C","InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)","pKa1",2.556,25,,"C2","Reliable","I25","Thermodynamic quantities are derived from the results",,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4841","CC(C)C(C#N)(C(=O)O)C(C)C","InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)","pKa1",2.393,5,,"C2","Reliable","I25","Thermodynamic quantities are derived from the results",,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4841","CC(C)C(C#N)(C(=O)O)C(C)C","InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)","pKa1",2.432,10,,"C2","Reliable","I25","Thermodynamic quantities are derived from the results",,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4841","CC(C)C(C#N)(C(=O)O)C(C)C","InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)","pKa1",2.473,15,,"C2","Reliable","I25","Thermodynamic quantities are derived from the results",,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4841","CC(C)C(C#N)(C(=O)O)C(C)C","InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)","pKa1",2.514,20,,"C2","Reliable","I25","Thermodynamic quantities are derived from the results",,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4841","CC(C)C(C#N)(C(=O)O)C(C)C","InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)","pKa1",2.598,30,,"C2","Reliable","I25","Thermodynamic quantities are derived from the results",,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4841","CC(C)C(C#N)(C(=O)O)C(C)C","InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)","pKa1",2.64,35,,"C2","Reliable","I25","Thermodynamic quantities are derived from the results",,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4841","CC(C)C(C#N)(C(=O)O)C(C)C","InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)","pKa1",2.683,40,,"C2","Reliable","I25","Thermodynamic quantities are derived from the results",,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4841","CC(C)C(C#N)(C(=O)O)C(C)C","InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)","pKa1",2.726,45,,"C2","Reliable","I25","Thermodynamic quantities are derived from the results",,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4842","O=C(O)CCN(CCC(=O)O)CCC(=O)O","InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16)","pKaH1",3.67,30,"I=0.1(KCl), concentration constants","E3bg","Uncertain","C24",,,"3,3',3""-Nitrilotripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4842","O=C(O)CCN(CCC(=O)O)CCC(=O)O","InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16)","pKa1",4.24,30,"I=0.1(KCl), concentration constants","E3bg","Uncertain","C24",,,"3,3',3""-Nitrilotripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4842","O=C(O)CCN(CCC(=O)O)CCC(=O)O","InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16)","pKa2",9.3,30,"I=0.1(KCl), concentration constants","E3bg","Uncertain","C24",,,"3,3',3""-Nitrilotripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4843","O=C(O)CCP(CCC(=O)O)CCC(=O)O","InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)","pKaH1",2.89,25,"C=0.01","E3bg, R3","Approximate","L59",,,"3,3',3""-Phosphinidynetripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4843","O=C(O)CCP(CCC(=O)O)CCC(=O)O","InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)","pKa1",3.81,25,"C=0.01","E3bg, R3","Approximate","L59",,,"3,3',3""-Phosphinidynetripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4843","O=C(O)CCP(CCC(=O)O)CCC(=O)O","InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)","pKa2",4.7,25,"C=0.01","E3bg, R3","Approximate","L59",,,"3,3',3""-Phosphinidynetripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4843","O=C(O)CCP(CCC(=O)O)CCC(=O)O","InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)","pKa3",8.42,25,"C=0.01","E3bg, R3","Approximate","L59",,,"3,3',3""-Phosphinidynetripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4844","CC(=NO)C(=O)CN1CCCCC1","InChI=1S/C9H16N2O2/c1-8(10-13)9(12)7-11-5-3-2-4-6-11/h13H,2-7H2,1H3","pKaH1",8.15,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)","E",,"U9",,,"2-Butanone, 3-hydroxyimino-1-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4844","CC(=NO)C(=O)CN1CCCCC1","InChI=1S/C9H16N2O2/c1-8(10-13)9(12)7-11-5-3-2-4-6-11/h13H,2-7H2,1H3","pKa1",9.78,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)","E",,"U9",,,"2-Butanone, 3-hydroxyimino-1-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4845","CC(=O)C(CN1CCCCC1)=NO","InChI=1S/C9H16N2O2/c1-8(12)9(10-13)7-11-5-3-2-4-6-11/h13H,2-7H2,1H3","pKaH1",7.15,30,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","E18",,,"2-Butanone, 3-hydroxyimino-4-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4845","CC(=O)C(CN1CCCCC1)=NO","InChI=1S/C9H16N2O2/c1-8(12)9(10-13)7-11-5-3-2-4-6-11/h13H,2-7H2,1H3","pKaH1",6.96,25,"C=0.0025-0.005, I=0.1(KNO3)","E",,"U9",,,"2-Butanone, 3-hydroxyimino-4-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4845","CC(=O)C(CN1CCCCC1)=NO","InChI=1S/C9H16N2O2/c1-8(12)9(10-13)7-11-5-3-2-4-6-11/h13H,2-7H2,1H3","pKa1",10.65,25,"C=0.0025-0.005, I=0.1(KNO3)","E",,"U9",,,"2-Butanone, 3-hydroxyimino-4-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4846","Nc1ncc(Sc2ccccc2N)c(O)n1","InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)","pKa1",3.12,25,"Mixed constant","E3bg","Uncertain","Z3",,,"1,2-Dicarbadodecaborane(12)-1-carboxylic acid, 2-phenyl-","['manual_no_smiles']",1,"Barenecarboxylic acid, phenyl","serjeant",,"A",, +"serjeant4847","CCOC(=O)NCCN(CC(=O)O)CC(=O)O","InChI=1S/C9H16N2O6/c1-2-17-9(16)10-3-4-11(5-7(12)13)6-8(14)15/h2-6H2,1H3,(H,10,16)(H,12,13)(H,14,15)","pKaH1",2.2,20,"I=0.1 (KCl), concentration constants","E3bg","Uncertain","S40",,,"3,6-Diazaheptanoic acid, 3-carboxymethyl-7-ethoxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4847","CCOC(=O)NCCN(CC(=O)O)CC(=O)O","InChI=1S/C9H16N2O6/c1-2-17-9(16)10-3-4-11(5-7(12)13)6-8(14)15/h2-6H2,1H3,(H,10,16)(H,12,13)(H,14,15)","pKa1",8.57,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","S40",,,"3,6-Diazaheptanoic acid, 3-carboxymethyl-7-ethoxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4849","CC(=NO)C(CN1CCCCC1)=NO","InChI=1S/C9H17N3O2/c1-8(10-13)9(11-14)7-12-5-3-2-4-6-12/h13-14H,2-7H2,1H3","pKa1",8.47,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)","E",,"U9",,,"2,3-Butanedione dioxime, 1-piperidino-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4849","CC(=NO)C(CN1CCCCC1)=NO","InChI=1S/C9H17N3O2/c1-8(10-13)9(11-14)7-12-5-3-2-4-6-12/h13-14H,2-7H2,1H3","pKa2",10.6,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)","E",,"U9",,,"2,3-Butanedione dioxime, 1-piperidino-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4851","CCCCCCCCOC(=S)S","InChI=1S/C9H18OS2/c1-2-3-4-5-6-7-8-10-9(11)12/h2-8H2,1H3,(H,11,12)","pKa1",3.77,,,,,"H27",,,"methanedithioic acid, octyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, octyl","serjeant",,"A",, +"serjeant4852","CCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C9H18N2O4/c1-2-3-4-5-6-7-8-9(10(12)13)11(14)15/h9H,2-8H2,1H3","pKa1",5.5,"not_stated","Extrapolated from values in ethanol/water","E3bg","Uncertain","N36",,,"nonane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",," ethanol/water" +"serjeant4853","NC(CCCCNCC(N)C(=O)O)C(=O)O","InChI=1S/C9H19N3O4/c10-6(8(13)14)3-1-2-4-12-5-7(11)9(15)16/h6-7,12H,1-5,10-11H2,(H,13,14)(H,15,16)","pKaH3","<1.5",,"Conditions not stated","E3bg","Uncertain","B87",,,"4-Azadecanedioic acid, 2,9-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4853","NC(CCCCNCC(N)C(=O)O)C(=O)O","InChI=1S/C9H19N3O4/c10-6(8(13)14)3-1-2-4-12-5-7(11)9(15)16/h6-7,12H,1-5,10-11H2,(H,13,14)(H,15,16)","pKaH2",2.2,,"Conditions not stated","E3bg","Uncertain","B87",,,"4-Azadecanedioic acid, 2,9-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4853","NC(CCCCNCC(N)C(=O)O)C(=O)O","InChI=1S/C9H19N3O4/c10-6(8(13)14)3-1-2-4-12-5-7(11)9(15)16/h6-7,12H,1-5,10-11H2,(H,13,14)(H,15,16)","pKaH1",6.5,,"Conditions not stated","E3bg","Uncertain","B87",,,"4-Azadecanedioic acid, 2,9-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4853","NC(CCCCNCC(N)C(=O)O)C(=O)O","InChI=1S/C9H19N3O4/c10-6(8(13)14)3-1-2-4-12-5-7(11)9(15)16/h6-7,12H,1-5,10-11H2,(H,13,14)(H,15,16)","pKa1",8.8,,"Conditions not stated","E3bg","Uncertain","B87",,,"4-Azadecanedioic acid, 2,9-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4853","NC(CCCCNCC(N)C(=O)O)C(=O)O","InChI=1S/C9H19N3O4/c10-6(8(13)14)3-1-2-4-12-5-7(11)9(15)16/h6-7,12H,1-5,10-11H2,(H,13,14)(H,15,16)","pKa2",9.9,,"Conditions not stated","E3bg","Uncertain","B87",,,"4-Azadecanedioic acid, 2,9-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4854","CCCCN(CCCC)C(=S)S","InChI=1S/C9H19NS2/c1-3-5-7-10(9(11)12)8-6-4-2/h3-8H2,1-2H3,(H,11,12)","pKa1",5.24,,"C=0.1","E",,"T65",,,"methanedithioic acid, dibutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N,N-dibutyl","serjeant",,"A",, +"serjeant4855","CCCCC(CC)CNC(=S)S","InChI=1S/C9H19NS2/c1-3-5-6-8(4-2)7-10-9(11)12/h8H,3-7H2,1-2H3,(H2,10,11,12)","pKa1",3.3,21,"C=0.01-0.00001, concentration constant","O5","Uncertain","T66",,,"methanedithioic acid, 2-ethylhexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-2-ethylhexyl","serjeant",,"A",, +"serjeant4855","CCCCC(CC)CNC(=S)S","InChI=1S/C9H19NS2/c1-3-5-6-8(4-2)7-10-9(11)12/h8H,3-7H2,1-2H3,(H2,10,11,12)","pKa1",3.4,21,"(Compound unstable in acid solution)","E","Uncertain","T66",,,"methanedithioic acid, 2-ethylhexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-2-ethylhexyl","serjeant",,"A","21 (assumed)", +"serjeant4856","CCCCNC(C)(C)C(C)=NO","InChI=1S/C9H20N2O/c1-5-6-7-10-9(3,4)8(2)11-12/h10,12H,5-7H2,1-4H3","pKa1",9.09,25,"I=0.002","CAL","Uncertain","W8","Thermodynamic quantities are also given",,"2-Butanone oxime, 3-butylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4858","Oc1c(Cl)cc(Cl)c2cccnc12","InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H","pKaH1",2.89,25,"C=0.002, I=0.5","E3bg","Approximate","T57","Thermodynamic quantities are also given",,"8-Quinolinol, 5,7-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant4858","Oc1c(Cl)cc(Cl)c2cccnc12","InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H","pKa1",7.62,25,"C=0.002, I=0.5","E3bg","Approximate","T57","Thermodynamic quantities are also given",,"8-Quinolinol, 5,7-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4858","Oc1c(Cl)cc(Cl)c2cccnc12","InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H","pK(excited)",-8.2,"not_stated","pK for first excited singlet state +In aq. H2SO4, Ho scale","FLU","Uncertain","S29",,,"8-Quinolinol, 5,7-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",,"H2SO4" +"serjeant4859","Oc1c(Br)cc(Br)c2cccnc12","InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H","pKaH1",5.85,,"pK for first excited singlet state +In aq. H2SO4, Ho scale","O",,"A49",,,"8-Quinolinol, 5,7-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",,"H2SO4" +"serjeant4859","Oc1c(Br)cc(Br)c2cccnc12","InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H","pKa1",9.56,,"pK for first excited singlet state +In aq. H2SO4, Ho scale","O",,"A49",,,"8-Quinolinol, 5,7-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"H2SO4" +"serjeant4859","Oc1c(Br)cc(Br)c2cccnc12","InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H","pK(excited)",-7.6,"not_stated","pK for first excited singlet state +In aq. H2SO4, Ho scale","FLU","Uncertain","S29",,,"8-Quinolinol, 5,7-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",,"H2SO4" +"serjeant4860","O=C(O)c1nc2ccccc2nc1Cl","InChI=1S/C9H5ClN2O2/c10-8-7(9(13)14)11-5-3-1-2-4-6(5)12-8/h1-4H,(H,13,14)","pKa3",1.83,25,"C=0.01, I=0.1(NaClO4), mixed constant","E3bg","Approximate","D61",,,"2-Quinoxalinecarboxylic acid, 3-chloro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4861","Oc1ccc(Cl)c2cccnc12","InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pK(excited)",-9,"not_stated","pK for first excited singlet state +In aq. H2SO4, Ho scale","FLU","Uncertain","S29",,,"8-Quinolinol, 5-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",,"H2SO4" +"serjeant4862","Oc1ccc(Br)c2cccnc12","InChI=1S/C9H6BrNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pK(excited)",-7.8,"not_stated","pK for first excited singlet state In aq. H2SO4, Ho scale","FLU","Uncertain","S29",,,"8-Quinolinol, 5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",,"H2SO4" +"serjeant4863","Oc1ccc(I)c2cccnc12","InChI=1S/C9H6INO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pK(excited)",-6.7,"not_stated","pK for first excited singlet state In aq. H2SO4, Ho scale","FLU","Uncertain","S29",,,"8-Quinolinol, 5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",,"H2SO4" +"serjeant4864","Oc1ccc(F)c2cccnc12","InChI=1S/C9H6FNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pK(excited)",-11,"not_stated","pK for first excited singlet state In aq. H2SO4, Ho scale","FLU","Uncertain","S29",,,"8-Quinolinol, 5-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"other",,"H2SO4" +"serjeant4865","O=C(O)c1cc2cc(Br)ccc2[nH]1","InChI=1S/C9H6BrNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)","pK(NH)",16.1,25,"In aq. KOH, H_scale","O7","Uncertain","Y2",,,"2-Indolecarboxylic acid, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",,"KOH" +"serjeant4866","O=c1o[nH]c(-c2ccccc2)c1Br","InChI=1S/C9H6BrNO2/c10-7-8(11-13-9(7)12)6-4-2-1-3-5-6/h1-5,11H","pKa1",2.3,20,,"O5","Uncertain","B110",,,"isoxazol-5(2H)-one, 4-bromo-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4867","Fc1ccc(S)c2ncccc12","InChI=1S/C9H6FNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pK(NH+)",1.97,,"I=0.013","O&E",,"B17",,,"8-Quinolinethiol, 5-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"other",, +"serjeant4867","Fc1ccc(S)c2ncccc12","InChI=1S/C9H6FNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H","pK(SH)",7.44,,"I=0.01","O&E",,"B17",,,"8-Quinolinethiol, 5-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"other",, +"serjeant4868","N#Cc1ccc(SCC(=O)O)cc1","InChI=1S/C9H7NO2S/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,6H2,(H,11,12)","pKa1",3.12,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(4-cyanophenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4870","O=C(O)CSc1cccc(C(F)(F)F)c1","InChI=1S/C9H7F3O2S/c10-9(11,12)6-2-1-3-7(4-6)15-5-8(13)14/h1-4H,5H2,(H,13,14)","pKa1",3.3,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(3-trifluoromethylphenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4871","O=S(=O)(O)c1ccc(S)c2ncccc12","InChI=1S/C9H7NO3S2/c11-15(12,13)8-4-3-7(14)9-6(8)2-1-5-10-9/h1-5,14H,(H,11,12,13)","pK(SO3H)",1.07,,"Concentration constants","O5",,"B16",,,"5-Quinolinesulfonic acid, 8-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant4871","O=S(=O)(O)c1ccc(S)c2ncccc12","InChI=1S/C9H7NO3S2/c11-15(12,13)8-4-3-7(14)9-6(8)2-1-5-10-9/h1-5,14H,(H,11,12,13)","pK(SH)",7.63,,"Concentration constants","O5",,"B16",,,"5-Quinolinesulfonic acid, 8-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"other",, +"serjeant4873","O=S(=O)(O)c1ccc2cccnc2c1O","InChI=1S/C9H7NO4S/c11-9-7(15(12,13)14)4-3-6-2-1-5-10-8(6)9/h1-5,11H,(H,12,13,14)","pKa2",4.27,25,"I=2.0(NaCl)","O5","Uncertain","B4",,,"7-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4873","O=S(=O)(O)c1ccc2cccnc2c1O","InChI=1S/C9H7NO4S/c11-9-7(15(12,13)14)4-3-6-2-1-5-10-8(6)9/h1-5,11H,(H,12,13,14)","pKa3",8.76,25,"I=2.0(NaCl)","O5","Uncertain","B4",,,"7-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4873","O=S(=O)(O)c1ccc2cccnc2c1O","InChI=1S/C9H7NO4S/c11-9-7(15(12,13)14)4-3-6-2-1-5-10-8(6)9/h1-5,11H,(H,12,13,14)","pKa2",3.34,25,"I=2.0(NaCl)","E",,"C30",,,"7-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4873","O=S(=O)(O)c1ccc2cccnc2c1O","InChI=1S/C9H7NO4S/c11-9-7(15(12,13)14)4-3-6-2-1-5-10-8(6)9/h1-5,11H,(H,12,13,14)","pKa3",7.51,25,"I=2.0(NaCl)","E",,"C30",,,"7-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4875","O=P(O)(O)Oc1cccc2cccnc12","InChI=1S/C9H8NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H2,11,12,13)","pKaH1",4.17,25,"I=0.1(KNO3)","E3bg","Approximate","M118",,,"8-Quinolinyl dihydrogen phosphate","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"AH",, +"serjeant4875","O=P(O)(O)Oc1cccc2cccnc12","InChI=1S/C9H8NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H2,11,12,13)","pKa1",6.42,25,"I=0.1(KNO3)","E3bg","Approximate","M118",,,"8-Quinolinyl dihydrogen phosphate","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4875","O=P(O)(O)Oc1cccc2cccnc12","InChI=1S/C9H8NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H2,11,12,13)","pKaH1",4.16,80,"I=0.1(KNO3)",,,"M113",,,"8-Quinolinyl dihydrogen phosphate","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"AH",, +"serjeant4875","O=P(O)(O)Oc1cccc2cccnc12","InChI=1S/C9H8NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H2,11,12,13)","pKa1",6.29,80,"I=0.1(KNO3)",,,"M113",,,"8-Quinolinyl dihydrogen phosphate","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4876","Nc1ccc(S(=O)(=O)Nc2nccs2)cc1","InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)","pKa1(NH)",7.23,20,"C=0.0025, I=0.1(KCl), mixed constant","E3bg","Approximate","W34",,,"N-(2-Thiazolyl)benzenesulfonamide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4877","O=c1[nH]c(Cl)cc2c1CCCC2","InChI=1S/C9H10ClNO/c10-8-5-6-3-1-2-4-7(6)9(12)11-8/h5H,1-4H2,(H,11,12)","pKaH1",-0.28,20,"C=0.00005","O6","Uncertain","S74",,,"isoquinolin-1(2H)-one, 3-chloro-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4877","O=c1[nH]c(Cl)cc2c1CCCC2","InChI=1S/C9H10ClNO/c10-8-5-6-3-1-2-4-7(6)9(12)11-8/h5H,1-4H2,(H,11,12)","pKa1",8.81,20,"C=0.00005","O5","Approximate","S74",,,"isoquinolin-1(2H)-one, 3-chloro-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant4878","Cc1nc(SCC(=O)O)nc2c1ncn2C","InChI=1S/C9H10N4O2S/c1-5-7-8(13(2)4-10-7)12-9(11-5)16-3-6(14)15/h4H,3H2,1-2H3,(H,14,15)","pKaH1",-2,20,"C<0.0001, I=0.01","O6","Uncertain","B138",,,"acetic acid, 2-(6,9-dimethylpurin-2-yl)thio-","['manual_inconsistent']",1,,"serjeant",,"AH",, +"serjeant4878","Cc1nc(SCC(=O)O)nc2c1ncn2C","InChI=1S/C9H10N4O2S/c1-5-7-8(13(2)4-10-7)12-9(11-5)16-3-6(14)15/h4H,3H2,1-2H3,(H,14,15)","pKa1",2.03,20,"C<0.0001, I=0.01","O5","Uncertain","B138",,,"acetic acid, 2-(6,9-dimethylpurin-2-yl)thio-","['manual_inconsistent']",1,,"serjeant",,"A","20 (assumed)", +"serjeant4879","CSc1ccccc1[Se]CC(=O)O","InChI=1S/C9H10O2SSe/c1-12-7-4-2-3-5-8(7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.8,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(2-methylthiophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4880","CSc1ccc([Se]CC(=O)O)cc1","InChI=1S/C9H10O2SSe/c1-12-7-2-4-8(5-3-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)","pKa1",3.83,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(4-methylthiophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4881","NC(Cc1ccc(O)c(F)c1)C(=O)O","InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)","pKa2",8.4,22,,"O5","Uncertain","A6",,,"propanoic acid, 2-amino-3-(3-fluoro-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4882","CCOP(=O)(O)COc1cc(Cl)c(Cl)cc1Cl","InChI=1S/C9H10Cl3O4P/c1-2-16-17(13,14)5-15-9-4-7(11)6(10)3-8(9)12/h3-4H,2,5H2,1H3,(H,13,14)","pKa1",0.86,20,,"O5","Approximate","P60",,,"Ethyl hydrogen (2,4,5-trichlorophenoxymethyl)phosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4883","Cc1cc2c(C)[nH+]ccc2s1.[Cl-]","InChI=1S/C9H9NS.ClH/c1-6-5-8-7(2)10-4-3-9(8)11-6;/h3-5H,1-2H3;1H","pKa1",6.43,20,,"E3bg","Uncertain","D51",,,"thieno[3,2-c]pyridinium chloride, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4884","Cc1cc2sccc2c(C)[nH+]1.[Cl-]","InChI=1S/C9H9NS.ClH/c1-6-5-9-8(3-4-11-9)7(2)10-6;/h3-5H,1-2H3;1H","pKa1",6.75,20,,"E3bg","Uncertain","D51",,,"thieno[3,2-c]pyridinium chloride, 4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4885","CC(=O)N(C)c1ccccc1S","InChI=1S/C9H11NOS/c1-7(11)10(2)8-5-3-4-6-9(8)12/h3-6,12H,1-2H3","pKa1",5.6,25,"I=0.01","O5","Uncertain","V13",,,"acetamide, N-(2-mercaptophenyl)-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.5", +"serjeant4886","CCOP(=O)(O)COc1ccc(Cl)cc1Cl","InChI=1S/C9H11Cl2O4P/c1-2-15-16(12,13)6-14-9-4-3-7(10)5-8(9)11/h3-5H,2,6H2,1H3,(H,12,13)","pKa1",0.92,20,,"O5","Approximate","P60",,,"Ethyl hydrogen (2,4-dichlorophenoxymethyl)phosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4887","O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Cl","InChI=1S/C9H11ClN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1","pKa1",7.9,20,"I=0.05-0.1","O5","Uncertain","B64",,,"uridine, 5-chloro-2'-deoxy-","['manual_inconsistent']",1,,"serjeant",,"A","20-22", +"serjeant4888","O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br","InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1","pKa1",7.9,20,"I=0.05-0.1","O5","Uncertain","B64",,,"uridine, 5-bromo-2'-deoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20-22", +"serjeant4888","O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br","InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1","pKa1",8.1,,"Conditions not stated","O5","Uncertain","L8",,,"uridine, 5-bromo-2'-deoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4889","O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I","InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1","pKa1",8.2,20,"I=0.05-0.1","O5","Uncertain","B64",,,"uridine, 2'-deoxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A","20-22", +"serjeant4890","O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F","InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1","pKa1",7.8,20,"I=0.05-0.1","O5","Uncertain","B64",,,"uridine, 2'-deoxy-5-fluoro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A","20-22", +"serjeant4891","O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Cl","InChI=1S/C9H11ClN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1","pKa1",8.2,20,"I=0.05-0.1","O5","Uncertain","B64",,,"uridine, 5-chloro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A","20-22", +"serjeant4892","O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Br","InChI=1S/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1","pKa1",8.2,20,"I=0.05-0.1","O5","Uncertain","B64",,,"uridine, 5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20-22", +"serjeant4893","O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I","InChI=1S/C9H11IN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1","pKa1",8.5,20,"I=0.05-0.1","O5","Uncertain","B64",,,"uridine, 5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20-22", +"serjeant4894","O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F","InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1","pKa1",7.75,20,"I=0.05-0.1","O5","Uncertain","B64",,,"uridine, 5-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20-22", +"serjeant4895","CN(C)Cc1cc(Cl)ccc1O","InChI=1S/C9H12ClNO/c1-11(2)6-7-5-8(10)3-4-9(7)12/h3-5,12H,6H2,1-2H3","pKa1",7.95,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"phenol, 4-chloro-2-(N,N-dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4896","CCCN(O)N=Nc1ccc(Cl)cc1","InChI=1S/C9H12ClN3O/c1-2-7-13(14)12-11-9-5-3-8(10)4-6-9/h3-6,14H,2,7H2,1H3","pKa1",11.74,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Uncertain","D54",,,"triazen-3-ol, 1-(4-chlorophenyl)-3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4897","CCCCn1c(=S)[nH]c2c[nH]c(=O)nc21","InChI=1S/C9H12N4OS/c1-2-3-4-13-7-6(11-9(13)15)5-10-8(14)12-7/h5H,2-4H2,1H3,(H,11,15)(H,10,12,14)","pKa1",6.9,20,"C=0.001","E3bg","Approximate","B128",,,"purin-2(1H)-one, 9-butyl-7,8-dihydro-8-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4899","CCOP(=O)(O)COc1ccccc1Cl","InChI=1S/C9H12ClO4P/c1-2-14-15(11,12)7-13-9-6-4-3-5-8(9)10/h3-6H,2,7H2,1H3,(H,11,12)","pKa1",0.96,20,,"O5","Approximate","P60",,,"Ethyl hydrogen (2-chlorophenoxymethyl)phosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4900","CCOP(=O)(O)COc1ccc(Cl)cc1","InChI=1S/C9H12ClO4P/c1-2-14-15(11,12)7-13-9-5-3-8(10)4-6-9/h3-6H,2,7H2,1H3,(H,11,12)","pKa1",0.93,20,,"O5","Approximate","P60",,,"Ethyl hydrogen (4-chlorophenoxymethyl)phosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4901","O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/t4-,6-,7-,8-/m1/s1","pKa1",8.2,,"Conditions_not_stated","O5","Uncertain","L55",,,"pyrimidin-2(1H)-one, 3,4-dihydro-1-(β-D-ribofuranosyl)-4-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"4-Thiouridine","serjeant",,"A",, +"serjeant4902","O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]1","InChI=1S/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)/t4-,6-,7-,8-/m1/s1","pKa1",8.8,,"I=0.1 (tetraethylammonium chloride)","O5","Uncertain","L12",,,"pyrimidin-4(1H)-one, 2,3-dihydro-1-(β-D-ribofuranosyl)-2-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"2-Thiouridine","serjeant",,"A",, +"serjeant4904","C[N+](C)(C)c1ccc(O)c(Cl)c1","InChI=1S/C9H12ClNO/c1-11(2,3)7-4-5-9(12)8(10)6-7/h4-6H,1-3H3/p+1","pKa1",6.62,25,"C=0.0001-0.0002, I=0.1, mixed constant","O5","Approximate","S76",,,"phenol, 2-chloro-4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4905","CCc1ccc(C=NO)[n+](C)c1.[I-]","InChI=1S/C9H12N2O.HI/c1-3-8-4-5-9(6-10-12)11(2)7-8;/h4-7H,3H2,1-2H3;1H","pKa1",8.1,"not_stated","C=0.04","E3bg","Uncertain","W36",,,"1-Methylpyridinium iodide, 5-ethyl-2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4906","Cc1cc(O)ccc1[S+](C)C.[I-]","InChI=1S/C9H12OS.HI/c1-7-6-8(10)4-5-9(7)11(2)3;/h4-6H,1-3H3;1H","pKa1",7.6,"not_stated","I=0.01","E3ag","Uncertain","O2",,,"phenol, 4-dimethylsulfonio-3-methyl-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4907","Cc1ccc(O)cc1[S+](C)C.[I-]","InChI=1S/C9H12OS.HI/c1-7-4-5-8(10)6-9(7)11(2)3;/h4-6H,1-3H3;1H","pKa1",8.01,,"I=0.01","E3ag","Uncertain","O2",,,"phenol, 3-dimethylsulfonio-4-methyl-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4908","CCCSP(=O)(O)c1ccccc1","InChI=1S/C9H13O2PS/c1-2-8-13-12(10,11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,10,11)","pKa1",1.6,20,"C=0.005, mixed constant","E3bg","Uncertain","N28",,,"S-Propyl hydrogen phenylphosphonothioate","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4910","C[N+](C)(C)c1ccc(O)c([N+](=O)[O-])c1.[Cl-]","InChI=1S/C9H12N2O3.ClH/c1-11(2,3)7-4-5-9(12)8(6-7)10(13)14;/h4-6H,1-3H3;1H","pKa1",5.03,25,"C=0.0002, I=0.5, mixed constant","O5","Approximate","R15",,,"phenol, 2-nitro-4-trimethylammonio-, chloride-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4911","O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H13N2O9P/c12-2-4-7(20-21(16,17)18)5(13)6(19-4)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5+,6+,7-/m1/s1","pKa4",9.4,,"Conditions not stated","O5","Uncertain","D53",,,"Pseudouridine-3'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4911","O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H13N2O9P/c12-2-4-7(20-21(16,17)18)5(13)6(19-4)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5+,6+,7-/m1/s1","pKa5",12.5,,"Conditions not stated","O5","Uncertain","D53",,,"Pseudouridine-3'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4912","O=c1[nH]cc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1","pKa4",9.6,,"Conditions not stated","O5","Uncertain","D53",,,"Pseudouridine-5'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4912","O=c1[nH]cc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1","pKa5",13,,"Conditions not stated","O5","Uncertain","D53",,,"Pseudouridine-5'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4913","O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa3",5.74,25,"I=0.2(KNO3)","E3bg","Approximate","A59",,,"Uridine-3'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4914","O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa3",6.63,25,"Metallic cations replaced by tetra-n-propylammonium ion","E3bg","Approximate","P61","Thermodynamic quantities are given",,"Uridine-5'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4914","O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa4",9.71,20,"I=0.015","E3bg","Approximate","A82","Thermodynamic quantities are derived from the results",,"Uridine-5'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4914","O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa4",9.55,30,"I=0.015","E3bg","Approximate","A82","Thermodynamic quantities are derived from the results",,"Uridine-5'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4914","O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa4",9.38,40,"I=0.015","E3bg","Approximate","A82","Thermodynamic quantities are derived from the results",,"Uridine-5'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4914","O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa4",9.25,50,"I=0.015","E3bg","Approximate","A82","Thermodynamic quantities are derived from the results",,"Uridine-5'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4916","C[N+](C)(C)c1cccc(O)c1.[Cl-]","InChI=1S/C9H13NO.ClH/c1-10(2,3)8-5-4-6-9(11)7-8;/h4-7H,1-3H3;1H","pKa1",8.06,25,"(see also compound 4834)","O5","Approximate","K40",,,"phenol, 3-trimethylammonio-, chloride-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4917","C[N+](C)(C)c1ccc(O)cc1.[Cl-]","InChI=1S/C9H13NO.ClH/c1-10(2,3)8-4-6-9(11)7-5-8;/h4-7H,1-3H3;1H","pKa1",8.35,25,"(See also compound 4835)","O5","Approximate","K40",,,"phenol, 4-trimethylammonio-, chloride-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4917","C[N+](C)(C)c1ccc(O)cc1.[Cl-]","InChI=1S/C9H13NO.ClH/c1-10(2,3)8-4-6-9(11)7-5-8;/h4-7H,1-3H3;1H","pKa1",8.34,25,"(See also compound 4835)","O5","Uncertain","W12",,,"phenol, 4-trimethylammonio-, chloride-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4917","C[N+](C)(C)c1ccc(O)cc1.[Cl-]","InChI=1S/C9H13NO.ClH/c1-10(2,3)8-4-6-9(11)7-5-8;/h4-7H,1-3H3;1H","pKa1",8.9,25,"(See also compound 4835)","O5","Uncertain","W12",,,"phenol, 4-trimethylammonio-, chloride-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",,"D2O" +"serjeant4918","C[N+](C)(C)c1ccccc1O.[I-]","InChI=1S/C9H13NO.HI/c1-10(2,3)8-6-4-5-7-9(8)11;/h4-7H,1-3H3;1H","pKa1",7.43,25,"I=0.1(KCl), mixed constant (See also compound 4833a)","E3bg","Approximate","E20",,,"phenol, 2-trimethylammonio-, iodide-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4919","C[N+](C)(C)c1cccc(O)c1.[I-]","InChI=1S/C9H13NO.HI/c1-10(2,3)8-5-4-6-9(11)7-8;/h4-7H,1-3H3;1H","pKa1",8.12,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 3-trimethylammonio-, iodide-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4919","C[N+](C)(C)c1cccc(O)c1.[I-]","InChI=1S/C9H13NO.HI/c1-10(2,3)8-5-4-6-9(11)7-8;/h4-7H,1-3H3;1H","pKa1",8.03,"not_stated","I=0.01 +(See also compound 4834)","E3ag","Uncertain","O2",,,"phenol, 3-trimethylammonio-, iodide-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4920","C[N+](C)(C)c1ccc(O)cc1.[I-]","InChI=1S/C9H13NO.HI/c1-10(2,3)8-4-6-9(11)7-5-8;/h4-7H,1-3H3;1H","pKa1",8.3,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 4-trimethylammonio-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4920","C[N+](C)(C)c1ccc(O)cc1.[I-]","InChI=1S/C9H13NO.HI/c1-10(2,3)8-4-6-9(11)7-5-8;/h4-7H,1-3H3;1H","pKa1",8.21,"not_stated","I=0.01 +(See also compound 4835)","E3ag","Uncertain","O2",,,"phenol, 4-trimethylammonio-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4921","CN1C(=S)NC(=O)C12CCCCC2","InChI=1S/C9H14N2OS/c1-11-8(13)10-7(12)9(11)5-3-2-4-6-9/h2-6H2,1H3,(H,10,12,13)","pKa1",9.25,18,"I=0.01","O5","Uncertain","E4",,,"1,3-Diazaspiro[4.5]decan-4-one, 1-methyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","18+3", +"serjeant4922","CN1C(=O)C2(CCCCC2)NC1=S","InChI=1S/C9H14N2OS/c1-11-7(12)9(10-8(11)13)5-3-2-4-6-9/h2-6H2,1H3,(H,10,13)","pKa1",11.23,18,"I=0.01","O5","Uncertain","E4",,,"1,3-Diazaspiro[4.5]decan-4-one, 3-methyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","18+3", +"serjeant4923","CCCC(C)c1c(O)[nH]c(=S)[nH]c1=O","InChI=1S/C9H14N2O2S/c1-3-4-5(2)6-7(12)10-9(14)11-8(6)13/h5H,3-4H2,1-2H3,(H3,10,11,12,13,14)","pKa1",2.47,28,"2% ethanol +Assignation of pK values is uncertain","O5","Uncertain","S14",,,"pyrimidin-4(1H)-one, 2,3-dihydro-6-hydroxy-5-(1-methylbutyl)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol +Assignation" +"serjeant4923","CCCC(C)c1c(O)[nH]c(=S)[nH]c1=O","InChI=1S/C9H14N2O2S/c1-3-4-5(2)6-7(12)10-9(14)11-8(6)13/h5H,3-4H2,1-2H3,(H3,10,11,12,13,14)","pKa3",11.41,28,"2% ethanol +Assignation of pK values is uncertain","O5","Uncertain","S14",,,"pyrimidin-4(1H)-one, 2,3-dihydro-6-hydroxy-5-(1-methylbutyl)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol +Assignation" +"serjeant4924","O=P(O)(O)CCCNc1ccccc1","InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)","pKaH1",2.1,,"Conditions not stated","E3bg","Uncertain","C38",,,"propylphosphonic acid, 3-anilino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant4924","O=P(O)(O)CCCNc1ccccc1","InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)","pKa2",7.15,,"Conditions not stated","E3bg","Uncertain","C38",,,"propylphosphonic acid, 3-anilino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4924","O=P(O)(O)CCCNc1ccccc1","InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)","pKa1",4.25,,"Conditions not stated","E3bg","Uncertain","C38",,,"propylphosphonic acid, 3-anilino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4925","CN(Cc1ccccc1)C(=N)NP(=O)(O)O","InChI=1S/C9H14N3O3P/c1-12(9(10)11-16(13,14)15)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H4,10,11,13,14,15)","pKaH1",-0.26,30.5,"I=0.2(NaCl)","KIN","Uncertain","A48",,,"1-Guanidinophosphonic acid, 3-benzyl-3-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"AH",, +"serjeant4925","CN(Cc1ccccc1)C(=N)NP(=O)(O)O","InChI=1S/C9H14N3O3P/c1-12(9(10)11-16(13,14)15)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H4,10,11,13,14,15)","pKa1",4.33,30.5,"I=0.2(NaCl)","E3bg","Approximate","A48",,,"1-Guanidinophosphonic acid, 3-benzyl-3-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A","30.5 (assumed)", +"serjeant4925","CN(Cc1ccccc1)C(=N)NP(=O)(O)O","InChI=1S/C9H14N3O3P/c1-12(9(10)11-16(13,14)15)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H4,10,11,13,14,15)","pKa2",11.5,30.5,"I=0.2(NaCl)","E3bg","Uncertain","A48",,,"1-Guanidinophosphonic acid, 3-benzyl-3-methyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A","30.5 (assumed)", +"serjeant4926","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1","InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa2",4.32,25,"I=0.2(KNO3)","E3bg","Approximate","A59",,,"Cytidine-2'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4926","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1","InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa3",6.02,25,"I=0.2(KNO3)","E3bg","Approximate","A59",,,"Cytidine-2'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4927","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1","InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa2",4.21,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","B3","Thermodynamic quantities are also given",,"Cytidine-3'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4927","Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1","InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa3",5.79,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","B3","Thermodynamic quantities are also given",,"Cytidine-3'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4928","Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa2",4.48,20,"I=0.1-1.0 +Thermodynamic values are derived from the results","O5, R4","Approximate","W48",,,"Cytidine-5'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4928","Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa3",6.62,25,"Metallic cations replaced by tetrapropylammonium ion","E3bg","Approximate","P61","Thermodynamic quantities are also given",,"Cytidine-5'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4928","Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa2",4.58,10,"I=0.1-1.0 +Thermodynamic values are derived from the results","O5, R4","Approximate","W48",,,"Cytidine-5'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4928","Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa2",4.39,30,"I=0.1-1.0 +Thermodynamic values are derived from the results","O5, R4","Approximate","W48",,,"Cytidine-5'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4928","Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa2",4.31,40,"I=0.1-1.0 +Thermodynamic values are derived from the results","O5, R4","Approximate","W48",,,"Cytidine-5'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4928","Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa2",4.23,50,"I=0.1-1.0 +Thermodynamic values are derived from the results","O5, R4","Approximate","W48",,,"Cytidine-5'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4928","Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa2",4.16,60,"I=0.1-1.0 +Thermodynamic values are derived from the results","O5, R4","Approximate","W48",,,"Cytidine-5'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4928","Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa2",4.09,70,"I=0.1-1.0 +Thermodynamic values are derived from the results","O5, R4","Approximate","W48",,,"Cytidine-5'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4928","Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa2",4.02,80,"I=0.1-1.0 +Thermodynamic values are derived from the results","O5, R4","Approximate","W48",,,"Cytidine-5'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4930","O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa4",7.16,25,"Metallic cations replaced by tetrapropylammonium ion","E3bg","Approximate","P61","Thermodynamic quantities are also given",,"Uridine-5'-(trihydrogen diphosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4931","Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa4",7.18,25,"Metallic cations replaced by tetrapropylammonium ion","E3bg","Approximate","P61","Thermodynamic quantities are also given",,"Cytidine-5'-(trihydrogen diphosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4932","O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa5",7.58,25,"Metallic cations replaced by tetrapropylammonium ion","E3bg","Approximate","P61","Thermodynamic quantities are also given",,"Uridine-5'-(tetrahydrogen triphosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4932","O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa6",10.2,25,"C=0.0004","O5","Uncertain","S71",,,"Uridine-5'-(tetrahydrogen triphosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4932","O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa6",9.6,25,"I=0.1(NaClO4) +Formation of sodium complexes said to occur in the presence of NaClO4","O5","Uncertain","S71",,,"Uridine-5'-(tetrahydrogen triphosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","25 (assumed)", +"serjeant4933","Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1","pKa5",7.65,25,"Metallic cations replaced by tetrapropylammonium ion","E3bg","Approximate","P61","Thermodynamic quantities are also given",,"Cytidine-5'-(tetrahydrogen triphosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4934","CC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]","InChI=1S/C9H17NO4.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;/h8H,5-6H2,1-4H3;1H","pKa1",3.6,25,"C=0.01","E3bg","Approximate","Y5",,,"butanoic acid, 3-acetoxy-4-trimethylammonio-, chloride-","['manual_inconsistent']",1,"Acetylcarnitine","serjeant",,"A",, +"serjeant4935","CC[N+](C)(CC)CC(=NO)C(C)=O.[I-]","InChI=1S/C9H18N2O2.HI/c1-5-11(4,6-2)7-9(10-13)8(3)12;/h5-7H2,1-4H3;1H","pKa1",6.95,30,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","E18",,,"2-Butanone, 4-(N,N,N-diethylmethylammonio )-3-hydroxyimino-, iodide-","['OPSIN_nickname1', 'chemaxon_nickname1']",2,"N,N-Diethyl-N-methyl 2-hydroxyimino-3-oxobutylammonium iodide","serjeant",,"A",, +"serjeant4936","C[N+](C)(C)CCN(CC(=O)O)CC(=O)O.[Br-]","InChI=1S/C9H18N2O4.BrH/c1-11(2,3)5-4-10(6-8(12)13)7-9(14)15;/h4-7H2,1-3H3,(H-,12,13,14,15);1H","pKa1",2.32,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","S40",,,"3-Azapentanedioic acid, 3-(2-trimethylammonioethyl)-, bromide-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4936","C[N+](C)(C)CCN(CC(=O)O)CC(=O)O.[Br-]","InChI=1S/C9H18N2O4.BrH/c1-11(2,3)5-4-10(6-8(12)13)7-9(14)15;/h4-7H2,1-3H3,(H-,12,13,14,15);1H","pKa2",5.45,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","S40",,,"3-Azapentanedioic acid, 3-(2-trimethylammonioethyl)-, bromide-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4939","Oc1cc(I)c(Cl)c2cccnc12","InChI=1S/C9H5ClINO/c10-8-5-2-1-3-12-9(5)7(13)4-6(8)11/h1-4,13H","pKa1",-7,"not_stated","pK for first excited singlet state +In aq. H2SO4, Ho scale","FLU","Uncertain","S29",,,"8-Quinolinol, 5-chloro-6-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"H2SO4" +"serjeant4940","Oc1ccc(N=Nc2ncc(Br)s2)c(O)c1","InChI=1S/C9H6BrN3O2S/c10-8-4-11-9(16-8)13-12-6-2-1-5(14)3-7(6)15/h1-4,14-15H","pKa2",10.5,"not_stated","I=0.1(NaClO4), mixed constant","O5","Uncertain","B185",,,"1,3-Benzenediol, 4-(5-bromo-2-thiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4941","O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12","InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa2",2.91,25,"I=2.0(NaCl)","E",,"C30",,,"5-Quinolinesulfonic acid, 7-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4941","O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12","InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa3",6.91,25,"I=2.0(NaCl)","E",,"C30",,,"5-Quinolinesulfonic acid, 7-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4942","O=S(=O)(O)c1cc(Cl)c2cccnc2c1O","InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)","pKa2",3.87,25,"I=2.0(NaCl)","O5","Uncertain","B4",,,"7-Quinolinesulfonic acid, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4942","O=S(=O)(O)c1cc(Cl)c2cccnc2c1O","InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)","pKa3",8.46,25,"I=2.0(NaCl)","O5","Uncertain","B4",,,"7-Quinolinesulfonic acid, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4942","O=S(=O)(O)c1cc(Cl)c2cccnc2c1O","InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)","pKa2",2.29,25,"I=2.0(NaCl)","E",,"C30",,,"7-Quinolinesulfonic acid, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4942","O=S(=O)(O)c1cc(Cl)c2cccnc2c1O","InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)","pKa3",6.57,25,"I=2.0(NaCl)","E",,"C30",,,"7-Quinolinesulfonic acid, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4943","O=S(=O)(O)c1cc(Br)c(O)c2ncccc12","InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa2",3.22,25,"I=2.0(NaCl)","E",,"C30",,,"5-Quinolinesulfonic acid, 7-bromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4943","O=S(=O)(O)c1cc(Br)c(O)c2ncccc12","InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa3",6.93,25,"I=2.0(NaCl)","E",,"C30",,,"5-Quinolinesulfonic acid, 7-bromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4944","O=S(=O)(O)c1cc(Br)c2cccnc2c1O","InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)","pKa2",4.08,25,"I=2.0(NaCl)","O5","Uncertain","B4",,,"7-Quinolinesulfonic acid, 5-bromo-8-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4944","O=S(=O)(O)c1cc(Br)c2cccnc2c1O","InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)","pKa3",8.56,25,"I=2.0(NaCl)","O5","Uncertain","B4",,,"7-Quinolinesulfonic acid, 5-bromo-8-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4944","O=S(=O)(O)c1cc(Br)c2cccnc2c1O","InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)","pKa2",3.05,25,"I=2.0(NaCl)","E",,"C30",,,"7-Quinolinesulfonic acid, 5-bromo-8-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4944","O=S(=O)(O)c1cc(Br)c2cccnc2c1O","InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)","pKa3",6.91,25,"I=2.0(NaCl)","E",,"C30",,,"7-Quinolinesulfonic acid, 5-bromo-8-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4945","O=S(=O)(O)c1cc(I)c(O)c2ncccc12","InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa1",2.22,25,"C=0.002 I=0.5","E3bg & O5","Approximate","T57","Thermodynamic quantities are also given",,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-","['manual_inconsistent']",1,"Ferron","serjeant",,"A",, +"serjeant4945","O=S(=O)(O)c1cc(I)c(O)c2ncccc12","InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa2",6.9,25,"C=0.002 I=0.5","E3bg & O5","Approximate","T57","Thermodynamic quantities are also given",,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-","['manual_inconsistent']",1,"Ferron","serjeant",,"A",, +"serjeant4945","O=S(=O)(O)c1cc(I)c(O)c2ncccc12","InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa1",2.5,25,"C=0.005 I=0.1(KCl)","E3bg","Approximate","L5",,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-","['manual_inconsistent']",1,"Ferron","serjeant",,"A",, +"serjeant4945","O=S(=O)(O)c1cc(I)c(O)c2ncccc12","InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa2",7.11,25,"C=0.005 I=0.1(KCl)","E3bg","Approximate","L5",,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-","['manual_inconsistent']",1,"Ferron","serjeant",,"A",, +"serjeant4945","O=S(=O)(O)c1cc(I)c(O)c2ncccc12","InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa1",2.41,25,"I=0.1","O",,"H56",,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-","['manual_inconsistent']",1,"Ferron","serjeant",,"A",, +"serjeant4945","O=S(=O)(O)c1cc(I)c(O)c2ncccc12","InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa2",7.1,25,"I=0.1","O",,"H56",,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-","['manual_inconsistent']",1,"Ferron","serjeant",,"A",, +"serjeant4945","O=S(=O)(O)c1cc(I)c(O)c2ncccc12","InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa1",2.96,25,"I=2.0(NaCl)","E",,"C30",,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-","['manual_inconsistent']",1,"Ferron","serjeant",,"A",, +"serjeant4945","O=S(=O)(O)c1cc(I)c(O)c2ncccc12","InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)","pKa2",6.46,25,"I=2.0(NaCl)","E",,"C30",,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-","['manual_inconsistent']",1,"Ferron","serjeant",,"A",, +"serjeant4946","O=S(=O)(O)c1cc(I)c2cccnc2c1O","InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)","pKa2",4.17,25,"I=2.0(NaCl)","O5","Uncertain","B4",,,"7-Quinolinesulfonic acid, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4946","O=S(=O)(O)c1cc(I)c2cccnc2c1O","InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)","pKa3",8.66,25,"I=2.0(NaCl)","O5","Uncertain","B4",,,"7-Quinolinesulfonic acid, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4946","O=S(=O)(O)c1cc(I)c2cccnc2c1O","InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)","pKa2",2.99,25,"I=2.0(NaCl)","E",,"C30",,,"7-Quinolinesulfonic acid, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4946","O=S(=O)(O)c1cc(I)c2cccnc2c1O","InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)","pKa3",6.49,25,"I=2.0(NaCl)","E",,"C30",,,"7-Quinolinesulfonic acid, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4950","N#CC(C#N)=C(C#N)NC(C#N)=C(C#N)C#N","InChI=1S/C10HN7/c11-1-7(2-12)9(5-15)17-10(6-16)8(3-13)4-14/h17H","pKa1",-5.8,25,,"O6","Uncertain","B118","Thermodynamic quantities are also given",,"3-Azapenta-1,4-diene-1,1,2,4,5,5-hexacarbonitrile","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Bis(tricyanovinyl)amine","serjeant",,"A",, +"serjeant4952","O=c1c(O)c(-c2ccccc2)c1=O","InChI=1S/C10H6O3/c11-8-7(9(12)10(8)13)6-4-2-1-3-5-6/h1-5,11H","pKa1",-0.22,"not_stated","C=0.00003-0.00005","O6","Uncertain","P15",,,"cyclobutenedione, 3-hydroxy-4-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4952","O=c1c(O)c(-c2ccccc2)c1=O","InChI=1S/C10H6O3/c11-8-7(9(12)10(8)13)6-4-2-1-3-5-6/h1-5,11H","pKa1",0.37,"not_stated","C=0.00003-0.00005","O6","Uncertain","S91",,,"cyclobutenedione, 3-hydroxy-4-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4953","O=C1C=C(O)C(=O)c2ccccc21","InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H","pKaH1",-5.6,25,"In aq. H2SO4, Ho scale","O6","Uncertain","B41",,,"1,4-Naphthoquinone, 2-hydroxy-","['manual_inconsistent']",1,"Lawsone","serjeant",,"AH","25+0.2","H2SO4" +"serjeant4953","O=C1C=C(O)C(=O)c2ccccc21","InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H","pKa1",4,25,"I=0.5(NaCl), concentration constant +Mean of E3bg & O5 determinations","O6","Approximate","B41",,,"1,4-Naphthoquinone, 2-hydroxy-","['manual_inconsistent']",1,"Lawsone","serjeant",,"A","25+0.2", +"serjeant4953","O=C1C=C(O)C(=O)c2ccccc21","InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H","pKa1",2.38,"not_stated","I=0.1","O5","Uncertain","Z16",,,"1,4-Naphthoquinone, 2-hydroxy-","['manual_inconsistent']",1,"Lawsone","serjeant",,"A",, +"serjeant4954","O=c1c(O)c(-c2ccc(O)cc2)c1=O","InChI=1S/C10H6O4/c11-6-3-1-5(2-4-6)7-8(12)10(14)9(7)13/h1-4,11-12H","pKa1",1.85,20,,"E3bg","Uncertain","B126",,,"cyclobutenedione, 3-hydroxy-4-(p-hydroxyphenyl)-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4954","O=c1c(O)c(-c2ccc(O)cc2)c1=O","InChI=1S/C10H6O4/c11-6-3-1-5(2-4-6)7-8(12)10(14)9(7)13/h1-4,11-12H","pKa2",8.35,20,,"E3bg","Uncertain","B126",,,"cyclobutenedione, 3-hydroxy-4-(p-hydroxyphenyl)-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4955","O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O","InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)","pKa1",1.87,25,,"E",,"I2",,,"1,2,4,5-Benzenetetracarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pyromellitic acid","serjeant",,"A",, +"serjeant4955","O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O","InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)","pKa2",2.72,25,,"E",,"I2",,,"1,2,4,5-Benzenetetracarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pyromellitic acid","serjeant",,"A",, +"serjeant4955","O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O","InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)","pKa3",4.3,25,,"E",,"I2",,,"1,2,4,5-Benzenetetracarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pyromellitic acid","serjeant",,"A",, +"serjeant4955","O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O","InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)","pKa4",5.52,25,,"E",,"I2",,,"1,2,4,5-Benzenetetracarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Pyromellitic acid","serjeant",,"A",, +"serjeant4956","Oc1cccc2ccccc12","InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H","pKa1",9.34,25,"C=0.0001","O5, R4","Approximate","M30",,,"1-Naphthol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4956","Oc1cccc2ccccc12","InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H","pKa1",9.4,25,"C=0.001","E3bg","Approximate","B155",,,"1-Naphthol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4956","Oc1cccc2ccccc12","InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H","pKa1",9.39,25,"C=0.001","O5a","Approximate","C79",,,"1-Naphthol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4956","Oc1cccc2ccccc12","InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H","pKa1",9.34,21,"I=0.02","O5","Approximate","G13",,,"1-Naphthol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4957","Oc1ccc2ccccc2c1","InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H","pKa1",9.57,25,"C=0.001","E3bg","Approximate","B155",,,"2-Naphthol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4957","Oc1ccc2ccccc2c1","InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H","pKa1",9.58,21,"I=0.02","O5","Approximate","G13",,,"2-Naphthol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4957","Oc1ccc2ccccc2c1","InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H","pKa1",9.51,25,"C=0.0001","O5, R4","Approximate","M30",,,"2-Naphthol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4957","Oc1ccc2ccccc2c1","InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H","pKa1",9.97,20,"C=0.02, mixed constant","E3bg","Approximate","M128",,,"2-Naphthol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4957","Oc1ccc2ccccc2c1","InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H","pKa1",9.47,25,"C=0.02, mixed constant","O5","Uncertain","W12",,,"2-Naphthol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4957","Oc1ccc2ccccc2c1","InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H","pKa1",10.06,25,"C=0.02, mixed constant","O5","Uncertain","W12",,,"2-Naphthol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant4957","Oc1ccc2ccccc2c1","InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H","pKa1",9.5,,"Conditions not stated","O5","Uncertain","J2",,,"2-Naphthol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4957","Oc1ccc2ccccc2c1","InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H","pKa1(excited singlet)",3.1,,"First excited singlet state","FLU/O5","Uncertain","J2",,,"2-Naphthol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4957","Oc1ccc2ccccc2c1","InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H","pKa1(excited triplet)",8.1,,"Lowest triplet state","Flash Photolysis","Uncertain","J2",,,"2-Naphthol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4957","Oc1ccc2ccccc2c1","InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H","pKa1(excited triplet)",7.7,,"Lowest triplet state","Phosphorescence","Uncertain","J2",,,"2-Naphthol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4958","O=C(O)C=C=Cc1ccccc1","InChI=1S/C10H8O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-8H,(H,11,12)","pKa1",3.7,25,"C=0.005, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"2,3-Butadienoic acid, 4-phenyl-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant4959","O=C(O)CC#Cc1ccccc1","InChI=1S/C10H8O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8H2,(H,11,12)","pKa1",3.44,25,"C=0.01, I=0.1(NaCl), mixed constant","E3bg","Approximate","M48",,,"3-Butynoic acid, 4-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4960","O=C1CC(c2ccccc2)=C1O","InChI=1S/C10H8O2/c11-9-6-8(10(9)12)7-4-2-1-3-5-7/h1-5,12H,6H2","pKa1",6.25,28,,"E3d","Uncertain","S73",,,"2-Cyclobutenone, 2-hydroxy-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4961","CC1C(=O)c2ccccc2C1=O","InChI=1S/C10H8O2/c1-6-9(11)7-4-2-3-5-8(7)10(6)12/h2-6H,1H3","pKa1",6.15,20,"C=0.005","E3bg","Approximate","S42",,,"1,3-Indandione, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4961","CC1C(=O)c2ccccc2C1=O","InChI=1S/C10H8O2/c1-6-9(11)7-4-2-3-5-8(7)10(6)12/h2-6H,1H3","pKa1",6.25,"not_stated","1% methanol","E3bg","Uncertain","G46",,,"1,3-Indandione, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% methanol" +"serjeant4962","Oc1cc(O)c2ccccc2c1","InChI=1S/C10H8O2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,11-12H","pKa1",7.22,"not_stated","I=0.5(KCl), mixed constant","E","Uncertain","H12",,,"1,3-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4963","Oc1ccc(O)c2ccccc12","InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H","pKa1",9.58,13.9,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38","Thermodynamic quantities are derived from the results",,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4963","Oc1ccc(O)c2ccccc12","InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H","pKa2",11.11,13.9,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38","Thermodynamic quantities are derived from the results",,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4963","Oc1ccc(O)c2ccccc12","InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H","pKa1",9.47,20,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38","Thermodynamic quantities are derived from the results",,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4963","Oc1ccc(O)c2ccccc12","InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H","pKa2",11.02,20,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38","Thermodynamic quantities are derived from the results",,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4963","Oc1ccc(O)c2ccccc12","InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H","pKa1",9.37,26.5,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38","Thermodynamic quantities are derived from the results",,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4963","Oc1ccc(O)c2ccccc12","InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H","pKa2",10.93,26.5,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38","Thermodynamic quantities are derived from the results",,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4964","Oc1cccc2cccc(O)c12","InChI=1S/C10H8O2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6,11-12H","pKa1",6.71,20,"C=0.0001, mixed constants","O5","Approximate","M128",,,"1,8-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4964","Oc1cccc2cccc(O)c12","InChI=1S/C10H8O2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6,11-12H","pKa2",">13",20,"C=0.0001, mixed constants","O5","Uncertain","M128",,,"1,8-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20 (assumed)", +"serjeant4965","Oc1cc2ccccc2cc1O","InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H","pKa1",8.68,20,"I=0.1(KNO3), mixed constants","E3bg","Approximate","B27",,,"2,3-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4965","Oc1cc2ccccc2cc1O","InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H","pKa2",12.5,20,"I=0.1(KNO3), mixed constants","E3bg","Uncertain","B27",,,"2,3-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20 (assumed)", +"serjeant4965","Oc1cc2ccccc2cc1O","InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H","pKa1",8.55,25,"I=0.1 (KCl)","E",,"A68",,,"2,3-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4966","Cc1cc(=O)oc2cccc(O)c12","InChI=1S/C10H8O3/c1-6-5-9(12)13-8-4-2-3-7(11)10(6)8/h2-5,11H,1H3","pKa1",8.26,25,"C=0.000087","O5","Approximate","M64",,,"2H-Chromen-2-one, 5-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4967","Cc1cc(=O)oc2ccc(O)cc12","InChI=1S/C10H8O3/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5,11H,1H3","pKa1",9.14,25,"C=0.000084","O5","Approximate","M62",,,"2H-Chromen-2-one, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4968","Cc1cc(=O)oc2cc(O)ccc12","InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3","pKa1",7.8,25,"C=0.000088","O5","Approximate","M62",,,"2H-Chromen-2-one, 7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4969","O=C(O)Cc1cccc(O)c(=O)c1C(=O)O","InChI=1S/C10H8O6/c11-6-3-1-2-5(4-7(12)13)8(9(6)14)10(15)16/h1-3H,4H2,(H,11,14)(H,12,13)(H,15,16)","pKa1",3.75,25,"C=0.001","E3bg","Approximate","T5",,,"acetic acid, 2-(2-carboxy-4-hydroxy-3-oxo-1,4,6-cycloheptatrienyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4969","O=C(O)Cc1cccc(O)c(=O)c1C(=O)O","InChI=1S/C10H8O6/c11-6-3-1-2-5(4-7(12)13)8(9(6)14)10(15)16/h1-3H,4H2,(H,11,14)(H,12,13)(H,15,16)","pKa2",5.9,25,"C=0.001","E3bg","Approximate","T5",,,"acetic acid, 2-(2-carboxy-4-hydroxy-3-oxo-1,4,6-cycloheptatrienyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4969","O=C(O)Cc1cccc(O)c(=O)c1C(=O)O","InChI=1S/C10H8O6/c11-6-3-1-2-5(4-7(12)13)8(9(6)14)10(15)16/h1-3H,4H2,(H,11,14)(H,12,13)(H,15,16)","pKa3",8.08,25,"C=0.001","E3bg","Approximate","T5",,,"acetic acid, 2-(2-carboxy-4-hydroxy-3-oxo-1,4,6-cycloheptatrienyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4970","Cc1oc2cccc(O)c2c1C","InChI=1S/C10H10O2/c1-6-7(2)12-9-5-3-4-8(11)10(6)9/h3-5,11H,1-2H3","pKa1",9.93,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]furan-4-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant4971","Cc1cc2c(O)ccc(C)c2o1","InChI=1S/C10H10O2/c1-6-3-4-9(11)8-5-7(2)12-10(6)8/h3-5,11H,1-2H3","pKa1",9.6,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]furan-4-ol, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant4972","Cc1oc2ccc(O)cc2c1C","InChI=1S/C10H10O2/c1-6-7(2)12-10-4-3-8(11)5-9(6)10/h3-5,11H,1-2H3","pKa1",10.52,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]furan-5-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant4973","Cc1oc2cc(O)ccc2c1C","InChI=1S/C10H10O2/c1-6-7(2)12-10-5-8(11)3-4-9(6)10/h3-5,11H,1-2H3","pKa1",9.95,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]furan-6-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant4974","Cc1oc2c(O)cccc2c1C","InChI=1S/C10H10O2/c1-6-7(2)12-10-8(6)4-3-5-9(10)11/h3-5,11H,1-2H3","pKa1",9.07,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]furan-7-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant4975","C=CCc1cccc(C(=O)O)c1","InChI=1S/C10H10O2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h2-3,5-7H,1,4H2,(H,11,12)","pKa1",4.32,25,"Decomposition observed","O5","Uncertain","B120",,,"benzoic acid, 3-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4976","C=CCc1ccc(C(=O)O)cc1","InChI=1S/C10H10O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h2,4-7H,1,3H2,(H,11,12)","pKa1",4.34,25,"C=0.0002","O5","Uncertain","B120",,,"benzoic acid, 4-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4977","O=C(O)c1ccccc1C1CC1","InChI=1S/C10H10O2/c11-10(12)9-4-2-1-3-8(9)7-5-6-7/h1-4,7H,5-6H2,(H,11,12)","pKa1",4.13,20,"Mixed constant","E3bg","Uncertain","S61",,,"benzoic acid, 2-cyclopropyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4978","O=C(O)c1ccc(C2CC2)cc1","InChI=1S/C10H10O2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2,(H,11,12)","pKa1",4.44,25,"C=0.0005, mixed constant","E3bg","Approximate","L32",,,"benzoic acid, 4-cyclopropyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4978","O=C(O)c1ccc(C2CC2)cc1","InChI=1S/C10H10O2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2,(H,11,12)","pKa1",4.52,20,"Mixed constant","E3bg","Uncertain","S61",,,"benzoic acid, 4-cyclopropyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4978","O=C(O)c1ccc(C2CC2)cc1","InChI=1S/C10H10O2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2,(H,11,12)","pKa1",4.52,,"Conditions not stated","O5","Uncertain","S62",,,"benzoic acid, 4-cyclopropyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4979","C=C(C)c1ccc(C(=O)O)cc1","InChI=1S/C10H10O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-6H,1H2,2H3,(H,11,12)","pKa1",4.04,25,"C=0.0005, mixed constant","E3bg","Approximate","L32",,,"benzoic acid, 4-isopropenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4980","CC=Cc1cccc(C(=O)O)c1","InChI=1S/C10H10O2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h2-7H,1H3,(H,11,12)","pKa1",4.25,25,"Extrapolated from values obtained in 12.2, 25.2, 44.1 and 64.8% w/w ethanol","E3bg","Uncertain","B121",,,"benzoic acid, 3-(1-propenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"w/w ethanol" +"serjeant4981","CC=Cc1ccc(C(=O)O)cc1","InChI=1S/C10H10O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h2-7H,1H3,(H,11,12)","pKa1",4.49,25,"Extrapolated from values obtained in 12.2, 25.2, 44.1 and 64.8% w/w ethanol","E3bg","Uncertain","B121",,,"benzoic acid, 4-(1-propenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"w/w ethanol" +"serjeant4982","CC(=O)CC(=O)c1ccccc1","InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3","pKa1",8.68,20,"C=0.01","E3bg/O5","Approximate","R52",,,"1,3-Butanedione, 1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4982","CC(=O)CC(=O)c1ccccc1","InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3","pKa1",8.9,25,"I=0.1(NaClO4), mixed constant","O5","Uncertain","Z15",,,"1,3-Butanedione, 1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant4983b","C1(=CC=CC=C1)[C@H]1[C@@H](C1)C(=O)O","InChI=1S/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/t8-,9+/m0/s1","pKa1",4.57,25,"C=0.0008","E3bg","Approximate","T55",,,"cyclopropanecarboxylic acid, 2-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4984","O=C1CCCc2cc(O)ccc21","InChI=1S/C10H10O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6,11H,1-3H2","pKa1",7.74,25,"C=0.0002, I=0.1, mixed constant","O5","Approximate","M19",,,"1,2,3,4-Tetrahydronaphthalen-1-one, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4985","O=C1CCCc2cccc(O)c21","InChI=1S/C10H10O2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1,3,5,11H,2,4,6H2","pKa1",11.31,25,"C=0.0002","O5","Approximate","M19",,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4985","O=C1CCCc2cccc(O)c21","InChI=1S/C10H10O2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1,3,5,11H,2,4,6H2","pKa1",11.14,25,"I=0.1, mixed constant","O5","Approximate","M19",,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant4986","Cc1ccc(O)c(C=CC(=O)O)c1","InChI=1S/C10H10O3/c1-7-2-4-9(11)8(6-7)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)","pKa1",3.74,30,"I=1.0(LiCl), mixed constant","O5","Approximate","H36",,,"propenoic acid, 3-(2-hydroxy-5-methylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4987","CC(=O)c1ccc(OCC(=O)O)cc1","InChI=1S/C10H10O4/c1-7(11)8-2-4-9(5-3-8)14-6-10(12)13/h2-5H,6H2,1H3,(H,12,13)","pKa1",2.81,25,,"E3ag","Approximate","H48","Value in mixed solvent is also given",,"acetic acid, 2-(4-acetylphenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant4989","COC(=O)C1=C(C(=O)O)C2C=CC1C2","InChI=1S/C10H10O4/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h2-3,5-6H,4H2,1H3,(H,11,12)","pKa1",3.02,25,"C=0.005-0.009","E3bg","Approximate","M11",,,"bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4990","O=C(O)C(Cc1ccccc1)C(=O)O","InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)","pKa1",2.91,25,,"E3bg, R3d","Approximate","N5",,,"propanedioic acid, benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4990","O=C(O)C(Cc1ccccc1)C(=O)O","InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)","pKa2",5.87,25,,"E3bg, R3d","Approximate","N5",,,"propanedioic acid, benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4990","O=C(O)C(Cc1ccccc1)C(=O)O","InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)","pKa1",2.56,,,"E",,"K16",,,"propanedioic acid, benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4990","O=C(O)C(Cc1ccccc1)C(=O)O","InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)","pKa2",5.22,,,"E",,"K16",,,"propanedioic acid, benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4991","COc1cc(/C=C/C(=O)O)ccc1O","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","pKa1",4.61,10,,"O5, R4","Approximate","K17","Thermodynamic quantities are derived from the results",,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Ferulic acid","serjeant",,"A",, +"serjeant4991","COc1cc(/C=C/C(=O)O)ccc1O","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","pKa2",9.55,10,,"O5, R4","Approximate","K17","Thermodynamic quantities are derived from the results",,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Ferulic acid","serjeant",,"A",, +"serjeant4991","COc1cc(/C=C/C(=O)O)ccc1O","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","pKa1",4.58,25,,"O5, R4","Approximate","K17","Thermodynamic quantities are derived from the results",,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Ferulic acid","serjeant",,"A",, +"serjeant4991","COc1cc(/C=C/C(=O)O)ccc1O","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","pKa2",9.39,25,,"O5, R4","Approximate","K17","Thermodynamic quantities are derived from the results",,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Ferulic acid","serjeant",,"A",, +"serjeant4991","COc1cc(/C=C/C(=O)O)ccc1O","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","pKa1",4.57,40,,"O5, R4","Approximate","K17","Thermodynamic quantities are derived from the results",,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Ferulic acid","serjeant",,"A",, +"serjeant4991","COc1cc(/C=C/C(=O)O)ccc1O","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","pKa2",9.25,40,,"O5, R4","Approximate","K17","Thermodynamic quantities are derived from the results",,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Ferulic acid","serjeant",,"A",, +"serjeant4991","COc1cc(/C=C/C(=O)O)ccc1O","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","pKa1",4.52,25,,"O5, R4","Approximate","N34",,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Ferulic acid","serjeant",,"A",, +"serjeant4991","COc1cc(/C=C/C(=O)O)ccc1O","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","pKa2",9.39,25,,"O5, R4","Approximate","N34",,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Ferulic acid","serjeant",,"A",, +"serjeant4992","COc1ccc(C(=O)OCC(=O)O)cc1","InChI=1S/C10H10O5/c1-14-8-4-2-7(3-5-8)10(13)15-6-9(11)12/h2-5H,6H2,1H3,(H,11,12)","pKa1",3.09,,,"E",,"C74",,,"acetic acid, 2-(p-methoxybenzoyl)oxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4993","CCOc1ccc(C(=O)O)c(C(=O)O)c1","InChI=1S/C10H10O5/c1-2-15-6-3-4-7(9(11)12)8(5-6)10(13)14/h3-5H,2H2,1H3,(H,11,12)(H,13,14)","pKa1",2.74,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","Y10",,,"1,2-Benzenedicarboxylic acid, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4993","CCOc1ccc(C(=O)O)c(C(=O)O)c1","InChI=1S/C10H10O5/c1-2-15-6-3-4-7(9(11)12)8(5-6)10(13)14/h3-5H,2H2,1H3,(H,11,12)(H,13,14)","pKa2",5.12,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","Y10",,,"1,2-Benzenedicarboxylic acid, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4994","COc1ccc(C=O)c(C(=O)O)c1OC","InChI=1S/C10H10O5/c1-14-7-4-3-6(5-11)8(10(12)13)9(7)15-2/h3-5H,1-2H3,(H,12,13)","pKa1",3.06,25,"C=0.0001 (equilibrium value)","O1","Approximate","K48",,,"benzoic acid, 2-formyl-5,6-dimethoxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Opianic acid","serjeant",,"A",, +"serjeant4994","COc1ccc(C=O)c(C(=O)O)c1OC","InChI=1S/C10H10O5/c1-14-7-4-3-6(5-11)8(10(12)13)9(7)15-2/h3-5H,1-2H3,(H,12,13)","pKa1",3.07,25,"C=0.005 (equilibrium value) +Equilibrium between lactol & open-chain forms, ""True"" pK of open-chain form ca. 2.55","E3bg","Approximate","K48",,,"benzoic acid, 2-formyl-5,6-dimethoxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Opianic acid","serjeant",,"A",, +"serjeant4995","O=C(O)COC(C(=O)O)c1ccccc1","InChI=1S/C10H10O5/c11-8(12)6-15-9(10(13)14)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,11,12)(H,13,14)","pKa1",2.87,25,,"E3ag","Approximate","S92, S93",,,"3-Oxapentanedioic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4995","O=C(O)COC(C(=O)O)c1ccccc1","InChI=1S/C10H10O5/c11-8(12)6-15-9(10(13)14)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,11,12)(H,13,14)","pKa2",4.39,25,,"E3ag","Approximate","S92, S93",,,"3-Oxapentanedioic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4996","O=C(O)COc1ccccc1OCC(=O)O","InChI=1S/C10H10O6/c11-9(12)5-15-7-3-1-2-4-8(7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)","pKa1",2.4,25,"I=0.1(NaClO4), concentration constants","E3bg, R3h","Approximate","S130",,,"1,2-Phenylenebis(oxyacetic acid)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4996","O=C(O)COc1ccccc1OCC(=O)O","InChI=1S/C10H10O6/c11-9(12)5-15-7-3-1-2-4-8(7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)","pKa2",3.45,25,"I=0.1(NaClO4), concentration constants","E3bg, R3h","Approximate","S130",,,"1,2-Phenylenebis(oxyacetic acid)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4997","CC(=O)c1cc(C)c(O)c(C)c1","InChI=1S/C10H12O2/c1-6-4-9(8(3)11)5-7(2)10(6)12/h4-5,12H,1-3H3","pKa1",8.22,25,"C=0.0005","E3bg","Approximate","F16",,,"acetophenone, 4-hydroxy-3,5-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant4998","CC(C)c1ccc(C(=O)O)cc1","InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)","pKa1",4.36,25,"C=0.0005, mixed constant","E3bg","Approximate","L32",,,"benzoic acid, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4998","CC(C)c1ccc(C(=O)O)cc1","InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)","pKa1",4.31,20,"Mixed constant","E3bg","Uncertain","S61",,,"benzoic acid, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4998","CC(C)c1ccc(C(=O)O)cc1","InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)","pKa1",4.3,,"Conditions not stated","O5","Uncertain","S62",,,"benzoic acid, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant4999","Cc1ccc(C(=O)O)c(C)c1C","InChI=1S/C10H12O2/c1-6-4-5-9(10(11)12)8(3)7(6)2/h4-5H,1-3H3,(H,11,12)","pKa1",4.06,25,"I=0.003-0.006","E3bg","Approximate","L76",,,"benzoic acid, 2,3,4-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5000","Cc1cc(C)c(C)c(C(=O)O)c1","InChI=1S/C10H12O2/c1-6-4-7(2)8(3)9(5-6)10(11)12/h4-5H,1-3H3,(H,11,12)","pKa1",4.01,25,"I=0.002-0.005","E3bg","Approximate","L76",,,"benzoic acid, 2,3,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5001","Cc1ccc(C)c(C(=O)O)c1C","InChI=1S/C10H12O2/c1-6-4-5-7(2)9(8(6)3)10(11)12/h4-5H,1-3H3,(H,11,12)","pKa1",3.34,25,"I=0.004-0.007","E3bg","Approximate","L76",,,"benzoic acid, 2,3,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5002","Cc1cc(C)c(C(=O)O)cc1C","InChI=1S/C10H12O2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3,(H,11,12)","pKa1",4.38,25,"I=0.007","E3bg","Approximate","L76",,,"benzoic acid, 2,4,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5003","Cc1cc(C)c(C(=O)O)c(C)c1","InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)","pKa1",3.446,25,"I=0.003-0.006","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5003","Cc1cc(C)c(C(=O)O)c(C)c1","InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)","pKa1",3.55,25,"I=0.003-0.006","E3bg","Approximate","L76",,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5003","Cc1cc(C)c(C(=O)O)c(C)c1","InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)","pKa1",3.325,15,"I=0.003-0.006","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5003","Cc1cc(C)c(C(=O)O)c(C)c1","InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)","pKa1",3.394,20,"I=0.003-0.006","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5003","Cc1cc(C)c(C(=O)O)c(C)c1","InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)","pKa1",3.502,30,"I=0.003-0.006","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5003","Cc1cc(C)c(C(=O)O)c(C)c1","InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)","pKa1",3.539,35,"I=0.003-0.006","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5003","Cc1cc(C)c(C(=O)O)c(C)c1","InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)","pKa1",3.579,40,"I=0.003-0.006","O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5004","Cc1cc(C(=O)O)cc(C)c1C","InChI=1S/C10H12O2/c1-6-4-9(10(11)12)5-7(2)8(6)3/h4-5H,1-3H3,(H,11,12)","pKa1",4.52,25,"I=0.003-0.005","E3bg","Approximate","L76",,,"benzoic acid, 3,4,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5005","CC(CC(=O)O)c1ccccc1","InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)","pKa1",4.4,25,,"E3bg","Uncertain","C57",,,"butanoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5006","CC(C)c1cccc(=O)c(O)c1","InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)","pKa1",6.72,25,"I=2.0","O5","Approximate","O16",,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-isopropyl-","['manual_inconsistent']",1,"Hinokitiol","serjeant",,"A",, +"serjeant5006","CC(C)c1cccc(=O)c(O)c1","InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)","pKa1",7.21,30,"I=2.0","O5, R4",,"H55",,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-isopropyl-","['manual_inconsistent']",1,"Hinokitiol","serjeant",,"A",, +"serjeant5007","CC(C)c1ccc(O)c(=O)cc1","InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12)","pKa1",6.85,25,"I=2.0","O5","Approximate","O13",,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-isopropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5008","C=CCc1cccc(OC)c1O","InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(12-2)10(8)11/h3-4,6-7,11H,1,5H2,2H3","pKa1",10.38,25,"C=0.0003","O5","Approximate","B120",,,"phenol, 2-allyl-6-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5009","C=CCc1cccc(O)c1OC","InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(11)10(8)12-2/h3-4,6-7,11H,1,5H2,2H3","pKa1",9.92,25,"C=0.0003","O5","Approximate","B120",,,"phenol, 3-allyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5010","C=CCc1ccc(OC)c(O)c1","InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3,5-7,11H,1,4H2,2H3","pKa1",10.02,25,"C=0.0003","O5","Approximate","B120",,,"phenol, 3-allyl-6-methoxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Chavibetol","serjeant",,"A",, +"serjeant5011","C=CCc1ccc(O)c(OC)c1","InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3","pKa1",10.19,25,"C=0.0002","O5","Approximate","B120",,,"phenol, 4-allyl-2-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Eugenol","serjeant",,"A",, +"serjeant5011","C=CCc1ccc(O)c(OC)c1","InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3","pKa1",10.15,25,"C=0.0002","O5, R4","Approximate","L49",,,"phenol, 4-allyl-2-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Eugenol","serjeant",,"A",, +"serjeant5012b","COC1=C(C=CC(=C1)\C=C\C)O","InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+","pKa1",9.88,25,"C=0.00007","O5","Uncertain","B120",,,"phenol, 2-methoxy-4-(1-propenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Isoeugenol","serjeant",,"A",, +"serjeant5012b","COC1=C(C=CC(=C1)\C=C\C)O","InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+","pKa1",9.89,25,"C=0.00007","O5, R4","Approximate","L49",,,"phenol, 2-methoxy-4-(1-propenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Isoeugenol","serjeant",,"A",, +"serjeant5013","C/C=C/c1ccc(OC)c(O)c1","InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3/b4-3+","pKa1",9.9,25,"C=0.0003","O5","Uncertain","B120",,,"phenol, 2-methoxy-5-(1-propenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Isochavibetol","serjeant",,"A",, +"serjeant5014","C/C=C/c1cccc(OC)c1O","InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(12-2)10(8)11/h3-7,11H,1-2H3/b5-3+","pKa1",10.2,25,"C=0.0002","O5","Uncertain","B120",,,"phenol, 2-methoxy-6-(1-propenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",5,"o-Isoeugenol","serjeant",,"A",, +"serjeant5015","Cc1ccc(CCC(=O)O)cc1","InChI=1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)","pKa1",4.74,25,"C=0.0008","E3bg","Approximate","T55",,,"propanoic acid, 3-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5016","Cc1ccc(OCC(=O)O)c(C)c1","InChI=1S/C10H12O3/c1-7-3-4-9(8(2)5-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)","pKa1",3.22,20,"I=0.0005","E3bg","Approximate","P31",,,"acetic acid, 2-(2,4-dimethylphenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5016","Cc1ccc(OCC(=O)O)c(C)c1","InChI=1S/C10H12O3/c1-7-3-4-9(8(2)5-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)","pKa1",3.08,20,"I=1.0(KNO3)","E3bg","Approximate","P31",,,"acetic acid, 2-(2,4-dimethylphenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","20 (assumed)", +"serjeant5017","Cc1cc(C)cc(OCC(=O)O)c1","InChI=1S/C10H12O3/c1-7-3-8(2)5-9(4-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)","pKa1",3.2,25,,"E3ag","Approximate","H48","Value in mixed solvent is also given",,"acetic acid, 2-(3,5-dimethylphenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5018","Cc1ccc(C)c(C(O)C(=O)O)c1","InChI=1S/C10H12O3/c1-6-3-4-7(2)8(5-6)9(11)10(12)13/h3-5,9,11H,1-2H3,(H,12,13)","pKa1",3.57,25,"C=0.01, mixed constant","E3bg","Uncertain","K36",,,"acetic acid, 2-(2,5-dimethylphenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5019","CCc1ccc(C(O)C(=O)O)cc1","InChI=1S/C10H12O3/c1-2-7-3-5-8(6-4-7)9(11)10(12)13/h3-6,9,11H,2H2,1H3,(H,12,13)","pKa1",3.55,25,"C=0.01, mixed constant","E3bg","Uncertain","K36",,,"acetic acid, 2-(4-ethylphenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5020","CCOc1cccc(C)c1C(=O)O","InChI=1S/C10H12O3/c1-3-13-8-6-4-5-7(2)9(8)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)","pKa1",3.51,20,"C=0.001, 1% ethanol","E3bg","Approximate","P23",,,"benzoic acid, 2-ethoxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant5021","CCOc1cccc(C(=O)O)c1C","InChI=1S/C10H12O3/c1-3-13-9-6-4-5-8(7(9)2)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)","pKa1",3.73,20,"C=0.001, 1% ethanol","E3bg","Approximate","P22",,,"benzoic acid, 3-ethoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant5022","CCOc1ccc(C)c(C(=O)O)c1","InChI=1S/C10H12O3/c1-3-13-8-5-4-7(2)9(6-8)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)","pKa1",3.86,20,"C=0.001, 1% ethanol","E3bg","Approximate","P22",,,"benzoic acid, 5-ethoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant5023","CCOc1ccc(C(=O)O)c(C)c1","InChI=1S/C10H12O3/c1-3-13-8-4-5-9(10(11)12)7(2)6-8/h4-6H,3H2,1-2H3,(H,11,12)","pKa1",4.54,20,"C=0.001, 1% ethanol","E3bg","Approximate","P23",,,"benzoic acid, 4-ethoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant5024","CC(C)c1cccc(C(=O)O)c1O","InChI=1S/C10H12O3/c1-6(2)7-4-3-5-8(9(7)11)10(12)13/h3-6,11H,1-2H3,(H,12,13)","pKa1",2.76,25,"I=0.1(NaClO4)","E3bg","Approximate","P7",,,"benzoic acid, 2-hydroxy-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5025","COc1ccc(CCC(=O)O)cc1","InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)","pKa1",4.71,25,"C=0.0008","E3bg","Approximate","T55",,,"propanoic acid, 3-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5026","COc1cc(/C=C/CO)ccc1O","InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+","pKa1",9.75,10,,"O5, R4","Approximate","K17","Thermodynamic quantities are derived from the results",,"2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Coniferyl alcohol","serjeant",,"A",, +"serjeant5026","COc1cc(/C=C/CO)ccc1O","InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+","pKa1",9.54,25,,"O5, R4","Approximate","K17","Thermodynamic quantities are derived from the results",,"2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Coniferyl alcohol","serjeant",,"A",, +"serjeant5026","COc1cc(/C=C/CO)ccc1O","InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+","pKa1",9.32,40,,"O5, R4","Approximate","K17","Thermodynamic quantities are derived from the results",,"2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Coniferyl alcohol","serjeant",,"A",, +"serjeant5027","COC(=O)C1=C(C(=O)O)C2CCC1C2","InChI=1S/C10H12O4/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h5-6H,2-4H2,1H3,(H,11,12)","pKa1",3.19,25,"C=0.005-0.009","E3bg","Approximate","M11",,,"bicyclo[2.2.1]hept-2-ene-2-carboxylic acid, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5028a","O=C(O)C1CC2C=CC1(C(=O)O)CC2","InChI=1S/C10H12O4/c11-8(12)7-5-6-1-3-10(7,4-2-6)9(13)14/h1,3,6-7H,2,4-5H2,(H,11,12)(H,13,14)","pKa1(endo-cis)",4.55,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"Bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5028a","O=C(O)C1CC2C=CC1(C(=O)O)CC2","InChI=1S/C10H12O4/c11-8(12)7-5-6-1-3-10(7,4-2-6)9(13)14/h1,3,6-7H,2,4-5H2,(H,11,12)(H,13,14)","pKa2(endo-cis)",6.8,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"Bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5028b","O=C(O)C1CC2C=CC1(C(=O)O)CC2","InChI=1S/C10H12O4/c11-8(12)7-5-6-1-3-10(7,4-2-6)9(13)14/h1,3,6-7H,2,4-5H2,(H,11,12)(H,13,14)","pKa1",3.85,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"Bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant5028b","O=C(O)C1CC2C=CC1(C(=O)O)CC2","InChI=1S/C10H12O4/c11-8(12)7-5-6-1-3-10(7,4-2-6)9(13)14/h1,3,6-7H,2,4-5H2,(H,11,12)(H,13,14)","pKa2",5.93,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"Bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant5029","CCC(=O)c1c(O)oc(CC)cc1=O","InChI=1S/C10H12O4/c1-3-6-5-8(12)9(7(11)4-2)10(13)14-6/h5,13H,3-4H2,1-2H3","pKa1",5.38,20,"C=0.001-0.0025","E3bg","Approximate","A37",,,"4H-Pyran-4-one, 2-ethyl-5-ethylcarbonyl-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5030","COc1cc(OC)c(C(=O)O)c(OC)c1","InChI=1S/C10H12O5/c1-13-6-4-7(14-2)9(10(11)12)8(5-6)15-3/h4-5H,1-3H3,(H,11,12)","pKa1",3.59,10,"Absorbances extrapolated to zero time","O5","Approximate","S28",,,"benzoic acid, 2,4,6-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5031","COc1cc(C(=O)O)cc(OC)c1OC","InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)","pKa1",4.12,25,,"O5","Approximate","N35",,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5031","COc1cc(C(=O)O)cc(OC)c1OC","InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)","pKa1",4.14,25,,"C1","Approximate","N35",,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant5031","COc1cc(C(=O)O)cc(OC)c1OC","InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)","pKa1",4.19,20,,"E3bg","Uncertain","C36","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5031","COc1cc(C(=O)O)cc(OC)c1OC","InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)","pKa1",4.3,30,,"E3bg","Uncertain","C36","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5031","COc1cc(C(=O)O)cc(OC)c1OC","InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)","pKa1",4.38,40,,"E3bg","Uncertain","C36","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5031","COc1cc(C(=O)O)cc(OC)c1OC","InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)","pKa1",4.53,50,,"E3bg","Uncertain","C36","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5031","COc1cc(C(=O)O)cc(OC)c1OC","InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)","pKa1",4.65,60,,"E3bg","Uncertain","C36","Thermodynamic quantities are derived from the results",,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5031","COc1cc(C(=O)O)cc(OC)c1OC","InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)","pKa1",4.24,25,,"E",,"C37",,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5032","NCCc1c[nH]c2ccccc12","InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2","pK(NH)",16.6,25,"In aq. KOH, H_ scale","O7","Uncertain","Y3",,,"indole, 3-(2-aminoethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Tryptamine","serjeant",,"other",,"KOH" +"serjeant5033","CC1(C)CCN=C2c3nc[nH]c3N=CN21","InChI=1S/C10H13N5/c1-10(2)3-4-11-9-7-8(13-5-12-7)14-6-15(9)10/h5-6H,3-4H2,1-2H3,(H,12,13)","pKa1",7.1,22,,"E3bg","Uncertain","M53",,,"pyrimidino[2,1-i]purine, 3,7,8,9-tetrahydro-7,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5034","CC1(C)CCN2C=Nc3[nH]cnc3C2=N1","InChI=1S/C10H13N5/c1-10(2)3-4-15-6-13-8-7(9(15)14-10)11-5-12-8/h5-6H,3-4H2,1-2H3,(H,11,12)","pKa1",7.4,22,,"E3bg","Uncertain","M53",,,"pyrimidino[2,1-i]purine, 3,7,8,9-tetrahydro-9,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5035","CCCCc1ccccc1O","InChI=1S/C10H14O/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8,11H,2-3,6H2,1H3","pKa1",10.58,20,"Extrapolated value",,"Uncertain","D30",,,"phenol, 2-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5036","CC(C)(C)c1ccccc1O","InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3","pKa1",10.623,25,"m=0.00045","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5036","CC(C)(C)c1ccccc1O","InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3","pKa1",11.33,25,"I=0.05","O5","Approximate","R39",,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5036","CC(C)(C)c1ccccc1O","InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3","pKa1",11.16,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5036","CC(C)(C)c1ccccc1O","InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3","pKa1",10.92,5,"m=0.00045","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5036","CC(C)(C)c1ccccc1O","InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3","pKa1",10.838,10,"m=0.00045","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5036","CC(C)(C)c1ccccc1O","InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3","pKa1",10.762,15,"m=0.00045","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5036","CC(C)(C)c1ccccc1O","InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3","pKa1",10.691,20,"m=0.00045","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5036","CC(C)(C)c1ccccc1O","InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3","pKa1",10.559,30,"m=0.00045","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5036","CC(C)(C)c1ccccc1O","InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3","pKa1",10.502,35,"m=0.00045","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5036","CC(C)(C)c1ccccc1O","InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3","pKa1",10.448,40,"m=0.00045","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5036","CC(C)(C)c1ccccc1O","InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3","pKa1",10.4,45,"m=0.00045","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5036","CC(C)(C)c1ccccc1O","InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3","pKa1",10.355,50,"m=0.00045","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5037","CC(C)(C)c1cccc(O)c1","InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3","pKa1",10.119,25,"m=0.0004","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5037","CC(C)(C)c1cccc(O)c1","InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3","pKa1",10.08,25,"m=0.0004","O5","Approximate","C71",,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5037","CC(C)(C)c1cccc(O)c1","InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3","pKa1",10.348,10,"m=0.0004","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5037","CC(C)(C)c1cccc(O)c1","InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3","pKa1",10.269,15,"m=0.0004","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5037","CC(C)(C)c1cccc(O)c1","InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3","pKa1",10.194,20,"m=0.0004","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5037","CC(C)(C)c1cccc(O)c1","InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3","pKa1",10.052,30,"m=0.0004","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5037","CC(C)(C)c1cccc(O)c1","InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3","pKa1",9.995,35,"m=0.0004","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5037","CC(C)(C)c1cccc(O)c1","InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3","pKa1",9.942,40,"m=0.0004","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5037","CC(C)(C)c1cccc(O)c1","InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3","pKa1",9.892,45,"m=0.0004","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5037","CC(C)(C)c1cccc(O)c1","InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3","pKa1",9.85,50,"m=0.0004","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5038","CC(C)(C)c1ccc(O)cc1","InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3","pKa1",10.39,25,"m=0.00032","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5038","CC(C)(C)c1ccc(O)cc1","InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3","pKa1",10.23,25,"m=0.00032","O5","Approximate","C70",,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5038","CC(C)(C)c1ccc(O)cc1","InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3","pKa1",10.23,25,"I=0.05","O5","Approximate","R39",,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5038","CC(C)(C)c1ccc(O)cc1","InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3","pKa1",10.25,20,"Extrapolated value",,"Uncertain","D30",,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5038","CC(C)(C)c1ccc(O)cc1","InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3","pKa1",10.604,10,"m=0.00032","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5038","CC(C)(C)c1ccc(O)cc1","InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3","pKa1",10.528,15,"m=0.00032","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5038","CC(C)(C)c1ccc(O)cc1","InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3","pKa1",10.455,20,"m=0.00032","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5038","CC(C)(C)c1ccc(O)cc1","InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3","pKa1",10.326,30,"m=0.00032","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5038","CC(C)(C)c1ccc(O)cc1","InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3","pKa1",10.27,35,"m=0.00032","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5038","CC(C)(C)c1ccc(O)cc1","InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3","pKa1",10.217,40,"m=0.00032","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5038","CC(C)(C)c1ccc(O)cc1","InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3","pKa1",10.168,45,"m=0.00032","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5038","CC(C)(C)c1ccc(O)cc1","InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3","pKa1",10.123,50,"m=0.00032","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5039","Cc1cccc(O)c1C(C)C","InChI=1S/C10H14O/c1-7(2)10-8(3)5-4-6-9(10)11/h4-7,11H,1-3H3","pKa1",11.23,20,,"O5","Approximate","D30",,,"phenol, 2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5040","Cc1ccc(O)c(C(C)C)c1","InChI=1S/C10H14O/c1-7(2)9-6-8(3)4-5-10(9)11/h4-7,11H,1-3H3","pKa1",10.73,20,"C=0.005","E3bg","Approximate","D31",,,"phenol, 2-isopropyl-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5041","Cc1ccc(C(C)C)c(O)c1","InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3","pKa1",10.62,20,,"O5","Approximate","D31",,,"phenol, 2-isopropyl-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5042","Cc1cccc(C(C)C)c1O","InChI=1S/C10H14O/c1-7(2)9-6-4-5-8(3)10(9)11/h4-7,11H,1-3H3","pKa1",10.85,20,"2% ethanol","O5","Approximate","D29",,,"phenol, 2-isopropyl-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"2% ethanol" +"serjeant5043","Cc1cc(C(C)C)ccc1O","InChI=1S/C10H14O/c1-7(2)9-4-5-10(11)8(3)6-9/h4-7,11H,1-3H3","pKa1",10.56,20,"C=0.005","E3bg","Approximate","D31",,,"phenol, 4-isopropyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5044","Cc1cc(O)ccc1C(C)C","InChI=1S/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3","pKa1",10.31,20,,"O5","Approximate","D31",,,"phenol, 4-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5045","Cc1c(C)c(O)c(C)c(C)c1O","InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3","pKa1",11.51,12.1,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Durohydroquinone","serjeant",,"A",, +"serjeant5045","Cc1c(C)c(O)c(C)c(C)c1O","InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3","pKa1",11.35,18.8,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Durohydroquinone","serjeant",,"A",, +"serjeant5045","Cc1c(C)c(O)c(C)c(C)c1O","InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3","pKa1",11.25,25,"I=0.65(NaClO4), concentration constants","O5","Approximate","B38","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Durohydroquinone","serjeant",,"A",, +"serjeant5045","Cc1c(C)c(O)c(C)c(C)c1O","InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3","pKa2",13.2,14.9,"I=0.65(NaClO4), concentration constants","O6","Uncertain","B38","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Durohydroquinone","serjeant",,"A",, +"serjeant5045","Cc1c(C)c(O)c(C)c(C)c1O","InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3","pKa2",12.9,22.5,"I=0.65(NaClO4), concentration constants","O6","Uncertain","B38","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Durohydroquinone","serjeant",,"A",, +"serjeant5045","Cc1c(C)c(O)c(C)c(C)c1O","InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3","pKa2",12.7,29.8,"I=0.65(NaClO4), concentration constants","O6","Uncertain","B38","Thermodynamic quantities are derived from the results",,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Durohydroquinone","serjeant",,"A",, +"serjeant5046","COC(=O)C12CCC(C(=O)O)(CC1)C2","InChI=1S/C10H14O4/c1-14-8(13)10-4-2-9(6-10,3-5-10)7(11)12/h2-6H2,1H3,(H,11,12)","pKa1",4.494,25,,"E3bg","Approximate","W29","Values in mixed solvents are also given",,"bicyclo[2.2.1]heptane-1-carboxylic acid, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5047","O=C(O)C12CCC(C(=O)O)(CC1)CC2","InChI=1S/C10H14O4/c11-7(12)9-1-2-10(5-3-9,6-4-9)8(13)14/h1-6H2,(H,11,12)(H,13,14)","pKa1",4.468,25,,"E3bg, R3d","Approximate","W29","Values in mixed solvents are also given",,"Bicyclo[2.2.2]octane-1,4-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5047","O=C(O)C12CCC(C(=O)O)(CC1)CC2","InChI=1S/C10H14O4/c11-7(12)9-1-2-10(5-3-9,6-4-9)8(13)14/h1-6H2,(H,11,12)(H,13,14)","pKa2",5.457,25,,"E3bg, R3d","Approximate","W29","Values in mixed solvents are also given",,"Bicyclo[2.2.2]octane-1,4-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5048a","O=C(O)C1C2CCC(CC2)C1C(=O)O","InChI=1S/C10H14O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h5-8H,1-4H2,(H,11,12)(H,13,14)","pKa1",4.63,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"Bicyclo[2.2.2]octane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5048a","O=C(O)C1C2CCC(CC2)C1C(=O)O","InChI=1S/C10H14O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h5-8H,1-4H2,(H,11,12)(H,13,14)","pKa2",6.9,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"Bicyclo[2.2.2]octane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5048b","O=C(O)C1C2CCC(CC2)C1C(=O)O","InChI=1S/C10H14O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h5-8H,1-4H2,(H,11,12)(H,13,14)","pKa1",3.89,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"Bicyclo[2.2.2]octane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant5048b","O=C(O)C1C2CCC(CC2)C1C(=O)O","InChI=1S/C10H14O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h5-8H,1-4H2,(H,11,12)(H,13,14)","pKa2",6.17,25,"C=0.006","E3bg, R3d","Approximate","C55",,,"Bicyclo[2.2.2]octane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant5049","CCOc1cc(O)cc(OCC)c1","InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3","pKa1",9.37,25,"m=0.00034","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5049","CCOc1cc(O)cc(OCC)c1","InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3","pKa1",10.32,25,"m=0.00034","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant5049","CCOc1cc(O)cc(OCC)c1","InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3","pKa1",9.64,5,"m=0.00034","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5049","CCOc1cc(O)cc(OCC)c1","InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3","pKa1",9.566,10,"m=0.00034","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5049","CCOc1cc(O)cc(OCC)c1","InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3","pKa1",9.495,15,"m=0.00034","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5049","CCOc1cc(O)cc(OCC)c1","InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3","pKa1",9.431,20,"m=0.00034","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5049","CCOc1cc(O)cc(OCC)c1","InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3","pKa1",9.316,30,"m=0.00034","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5049","CCOc1cc(O)cc(OCC)c1","InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3","pKa1",9.266,35,"m=0.00034","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5049","CCOc1cc(O)cc(OCC)c1","InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3","pKa1",9.22,40,"m=0.00034","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5049","CCOc1cc(O)cc(OCC)c1","InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3","pKa1",9.178,45,"m=0.00034","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5049","CCOc1cc(O)cc(OCC)c1","InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3","pKa1",9.14,50,"m=0.00034","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5049","CCOc1cc(O)cc(OCC)c1","InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3","pKa1",9.105,55,"m=0.00034","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5049","CCOc1cc(O)cc(OCC)c1","InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3","pKa1",9.075,60,"m=0.00034","O5a","Reliable","B92","Thermodynamic quantities are derived from the results",,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5050","CC(=O)C1CC(CC(=O)O)C1(C)C","InChI=1S/C10H16O3/c1-6(11)8-4-7(5-9(12)13)10(8,2)3/h7-8H,4-5H2,1-3H3,(H,12,13)","pKa1",4.82,25,"C=0.001","E3bg","Uncertain","H52",,,"acetic acid, 2-(3-acetyl-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Pinonic acid","serjeant",,"A","25-30", +"serjeant5052","CC1(C)C(CC(=O)O)CC1CC(=O)O","InChI=1S/C10H16O4/c1-10(2)6(4-8(11)12)3-7(10)5-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)","pKa1",4.58,25,"C=0.0005","E3bg, R3d","Uncertain","H52",,,"cyclobutane-1,3-diacetic acid, 2,2-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,"Homopinic acid","serjeant",,"A","25-30", +"serjeant5052","CC1(C)C(CC(=O)O)CC1CC(=O)O","InChI=1S/C10H16O4/c1-10(2)6(4-8(11)12)3-7(10)5-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)","pKa2",5.49,25,"C=0.0005","E3bg, R3d","Uncertain","H52",,,"cyclobutane-1,3-diacetic acid, 2,2-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,"Homopinic acid","serjeant",,"A","25-30", +"serjeant5053a","[C@@H]1([C@H](CCCCCC1)C(=O)O)C(=O)O","InChI=1S/C10H16O4/c11-9(12)7-5-3-1-2-4-6-8(7)10(13)14/h7-8H,1-6H2,(H,11,12)(H,13,14)/t7-,8+","pKa1",3.99,25,"C=0.0005, mixed constants","E3bg","Approximate","S68",,,"Cyclooctane-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5053a","[C@@H]1([C@H](CCCCCC1)C(=O)O)C(=O)O","InChI=1S/C10H16O4/c11-9(12)7-5-3-1-2-4-6-8(7)10(13)14/h7-8H,1-6H2,(H,11,12)(H,13,14)/t7-,8+","pKa2",7.34,25,"C=0.0005, mixed constants","E3bg","Approximate","S68",,,"Cyclooctane-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5053b","[C@@H]1([C@@H](CCCCCC1)C(=O)O)C(=O)O","InChI=1S/C10H16O4/c11-9(12)7-5-3-1-2-4-6-8(7)10(13)14/h7-8H,1-6H2,(H,11,12)(H,13,14)/t7-,8-/m1/s1","pKa1",4.37,25,"C=0.0005, mixed constants","E3bg, R3d","Approximate","S68",,,"Cyclooctane-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant5053b","[C@@H]1([C@@H](CCCCCC1)C(=O)O)C(=O)O","InChI=1S/C10H16O4/c11-9(12)7-5-3-1-2-4-6-8(7)10(13)14/h7-8H,1-6H2,(H,11,12)(H,13,14)/t7-,8-/m1/s1","pKa2",6.24,25,"C=0.0005, mixed constants","E3bg, R3d","Approximate","S68",,,"Cyclooctane-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant5054","CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)O","InChI=1S/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t6-,10+/m0/s1","pKa1",4.71,25,"C=0.0005","E3bg, R3d","Uncertain","H52",,,"1,3-Cyclopentanedicarboxylic acid, 1,2,2-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"cis-d-Camphoric acid","serjeant",,"A","25-30", +"serjeant5054","CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)O","InChI=1S/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t6-,10+/m0/s1","pKa2",5.83,25,"C=0.0005","E3bg, R3d","Uncertain","H52",,,"1,3-Cyclopentanedicarboxylic acid, 1,2,2-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"cis-d-Camphoric acid","serjeant",,"A","25-30", +"serjeant5056","CCOC(=O)C(=O)C(CC)C(=O)OCC","InChI=1S/C10H16O5/c1-4-7(9(12)14-5-2)8(11)10(13)15-6-3/h7H,4-6H2,1-3H3","pKa1",6.89,,,"E3d",,"R51",,,"Diethyl 2-ethyl-3-oxobutanedioate","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5057","CCOC(=O)C(=O)C(OCC)C(=O)OCC","InChI=1S/C10H16O6/c1-4-14-8(10(13)16-6-3)7(11)9(12)15-5-2/h8H,4-6H2,1-3H3","pKa1",6.72,,,"E3d",,"R51",,,"Diethyl 2-ethoxy-3-oxobutanedioate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5058","CC(C)C(=O)CC(=O)C(C)(C)C","InChI=1S/C10H18O2/c1-7(2)8(11)6-9(12)10(3,4)5/h7H,6H2,1-5H3","pKa1",10.72,25,"C=0.00005, 0.5-1% ethanol +Apparent pK for keto-enol mixture","O5","Approximate","C5",,,"3,5-Heptanedione, 2,2,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"0.5-1% ethanol" +"serjeant5058","CC(C)C(=O)CC(=O)C(C)(C)C","InChI=1S/C10H18O2/c1-7(2)8(11)6-9(12)10(3,4)5/h7H,6H2,1-5H3","pKa1(enol)",10.02,25,"Calculated using absorbance data","O5","Uncertain","C5",,,"3,5-Heptanedione, 2,2,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5058","CC(C)C(=O)CC(=O)C(C)(C)C","InChI=1S/C10H18O2/c1-7(2)8(11)6-9(12)10(3,4)5/h7H,6H2,1-5H3","pKa1(keto)",10.62,25,"Calculated using absorbance data","O5","Uncertain","C5",,,"3,5-Heptanedione, 2,2,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5059","CCCC(=O)CC(=O)C(C)CC","InChI=1S/C10H18O2/c1-4-6-9(11)7-10(12)8(3)5-2/h8H,4-7H2,1-3H3","pKa1",9.55,25,"C=0.00005, 0.5-1% ethanol +Apparent pK for keto-enol mixture","O5","Approximate","C5",,,"4,6-Nonanedione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"0.5-1% ethanol" +"serjeant5059","CCCC(=O)CC(=O)C(C)CC","InChI=1S/C10H18O2/c1-4-6-9(11)7-10(12)8(3)5-2/h8H,4-7H2,1-3H3","pKa1(enol)",8.87,25,"Calculated from absorbance data","O5","Uncertain","C5",,,"4,6-Nonanedione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5059","CCCC(=O)CC(=O)C(C)CC","InChI=1S/C10H18O2/c1-4-6-9(11)7-10(12)8(3)5-2/h8H,4-7H2,1-3H3","pKa1(keto)",9.45,25,"Calculated from absorbance data","O5","Uncertain","C5",,,"4,6-Nonanedione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5060","CCC(C)C(=O)CC(=O)C(C)C","InChI=1S/C10H18O2/c1-5-8(4)10(12)6-9(11)7(2)3/h7-8H,5-6H2,1-4H3","pKa1",9.66,25,"C=0.00005, 0.5-1% ethanol +Apparent for keto-enol mixture","O5","Approximate","C5",,,"3,5-Octanedione, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"0.5-1% ethanol +Apparent" +"serjeant5060","CCC(C)C(=O)CC(=O)C(C)C","InChI=1S/C10H18O2/c1-5-8(4)10(12)6-9(11)7(2)3/h7-8H,5-6H2,1-4H3","pK(enol)",8.89,25,"Calculated from absorbance data","O5","Uncertain","C5",,,"3,5-Octanedione, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant5060","CCC(C)C(=O)CC(=O)C(C)C","InChI=1S/C10H18O2/c1-5-8(4)10(12)6-9(11)7(2)3/h7-8H,5-6H2,1-4H3","pK(keto)",9.58,25,"Calculated from absorbance data","O5","Uncertain","C5",,,"3,5-Octanedione, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant5061","CC(O)C1CC(CC(=O)O)C1(C)C","InChI=1S/C10H18O3/c1-6(11)8-4-7(5-9(12)13)10(8,2)3/h6-8,11H,4-5H2,1-3H3,(H,12,13)","pKa1",4.83,25,"C=0.001","E3bg","Uncertain","H52",,,"acetic acid, 2-(3-(1-hydroxyethyl)-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Pinolic acid","serjeant",,"A","25-30", +"serjeant5062","CCCCC(C(C)=O)C(=O)OCC","InChI=1S/C10H18O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3","pKa1",13.2,25.7,,"O5","Uncertain","R53",,,"Ethyl 2-acetylhexanoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5063","CCOC(=O)C(CC)(C(=O)O)C(C)C","InChI=1S/C10H18O4/c1-5-10(7(3)4,8(11)12)9(13)14-6-2/h7H,5-6H2,1-4H3,(H,11,12)","pKa1",3.8,25,"Mixed constant","E3bg","Approximate","G23",,,"butanoic acid, 2-ethoxycarbonyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5063","CCOC(=O)C(CC)(C(=O)O)C(C)C","InChI=1S/C10H18O4/c1-5-10(7(3)4,8(11)12)9(13)14-6-2/h7H,5-6H2,1-4H3,(H,11,12)","pKa1",4.34,25,"Mixed constant","E3bg","Approximate","G23",,,"butanoic acid, 2-ethoxycarbonyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant5063","CCOC(=O)C(CC)(C(=O)O)C(C)C","InChI=1S/C10H18O4/c1-5-10(7(3)4,8(11)12)9(13)14-6-2/h7H,5-6H2,1-4H3,(H,11,12)","pKa1",3.72,37,"Mixed constant","E3bg","Uncertain","L33",,,"butanoic acid, 2-ethoxycarbonyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5064","O=C(O)CCCCCCCCC(=O)O","InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)","pKa1",4.4,25,"C=0.002","E3bg, R3d","Approximate","W16",,,"Decanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Sebacic acid","serjeant",,"A",, +"serjeant5064","O=C(O)CCCCCCCCC(=O)O","InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)","pKa2",5.22,25,"C=0.002","E3bg, R3d","Approximate","W16",,,"Decanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Sebacic acid","serjeant",,"A",, +"serjeant5064","O=C(O)CCCCCCCCC(=O)O","InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)","pKa1",4.58,25,"I=0.1(KNO3)","E3bg",,"N32",,,"Decanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Sebacic acid","serjeant",,"A",, +"serjeant5064","O=C(O)CCCCCCCCC(=O)O","InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)","pKa2",5.54,25,"I=0.1(KNO3)","E3bg",,"N32",,,"Decanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Sebacic acid","serjeant",,"A",, +"serjeant5064","O=C(O)CCCCCCCCC(=O)O","InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)","pKa1",4.6,20,"C=0.005","E3bg, R3a","Uncertain","D43","Values in mixed solvents are also given",,"Decanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Sebacic acid","serjeant",,"A",, +"serjeant5064","O=C(O)CCCCCCCCC(=O)O","InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)","pKa2",5.6,20,"C=0.005","E3bg, R3a","Uncertain","D43","Values in mixed solvents are also given",,"Decanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Sebacic acid","serjeant",,"A",, +"serjeant5065","CC(C)(C)C(C)(CC(=O)O)CC(=O)O","InChI=1S/C10H18O4/c1-9(2,3)10(4,5-7(11)12)6-8(13)14/h5-6H2,1-4H3,(H,11,12)(H,13,14)","pKa1",3.61,25,"C=0.00125, mixed constants","E3bg","Approximate","B146",,,"pentanedioic acid, 3-tert-butyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5065","CC(C)(C)C(C)(CC(=O)O)CC(=O)O","InChI=1S/C10H18O4/c1-9(2,3)10(4,5-7(11)12)6-8(13)14/h5-6H2,1-4H3,(H,11,12)(H,13,14)","pKa2",7.49,25,"C=0.00125, mixed constants","E3bg","Approximate","B146",,,"pentanedioic acid, 3-tert-butyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5066","CCC(CC)C(CC)(C(=O)O)C(=O)O","InChI=1S/C10H18O4/c1-4-7(5-2)10(6-3,8(11)12)9(13)14/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)","pKa1",2.15,25,"I=0.1(KCl), mixed constants","E3bg","Approximate","M77",,,"propanedioic acid, 2-ethyl-2-(1-ethylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5066","CCC(CC)C(CC)(C(=O)O)C(=O)O","InChI=1S/C10H18O4/c1-4-7(5-2)10(6-3,8(11)12)9(13)14/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)","pKa2",7.31,25,"I=0.1(KCl), mixed constants","E3bg","Approximate","M77",,,"propanedioic acid, 2-ethyl-2-(1-ethylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5067","CCC(C)(OC(C)(CC)C(=O)O)C(=O)O","InChI=1S/C10H18O5/c1-5-9(3,7(11)12)15-10(4,6-2)8(13)14/h5-6H2,1-4H3,(H,11,12)(H,13,14)","pKa1",3.7,20,"C=0.005-0.01","E3bg,R3c","Approximate","K47",,,"3-Oxapentanedioic acid, 2,4-diethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5067","CCC(C)(OC(C)(CC)C(=O)O)C(=O)O","InChI=1S/C10H18O5/c1-5-9(3,7(11)12)15-10(4,6-2)8(13)14/h5-6H2,1-4H3,(H,11,12)(H,13,14)","pKa2",5.41,20,"C=0.005-0.01","E3bg,R3c","Approximate","K47",,,"3-Oxapentanedioic acid, 2,4-diethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5068","CCCCCCCC(O)(C(=O)O)C(=O)O","InChI=1S/C10H18O5/c1-2-3-4-5-6-7-10(15,8(11)12)9(13)14/h15H,2-7H2,1H3,(H,11,12)(H,13,14)","pKa1",2.77,,,,,"G37",,,"propanedioic acid, 2-heptyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5068","CCCCCCCC(O)(C(=O)O)C(=O)O","InChI=1S/C10H18O5/c1-2-3-4-5-6-7-10(15,8(11)12)9(13)14/h15H,2-7H2,1H3,(H,11,12)(H,13,14)","pKa2",4.7,,,,,"G37",,,"propanedioic acid, 2-heptyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5069","O=Nc1c(O)c(N=O)c2ccccc2c1O","InChI=1S/C10H6N2O4/c13-9-6-4-2-1-3-5(6)7(11-15)10(14)8(9)12-16/h1-4,13-14H","pKa1",4.62,25,"I=0.1, mixed constants","O5","Approximate","M41",,,"1,3-Naphthalenediol, 2,4-dinitroso-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5069","O=Nc1c(O)c(N=O)c2ccccc2c1O","InChI=1S/C10H6N2O4/c13-9-6-4-2-1-3-5(6)7(11-15)10(14)8(9)12-16/h1-4,13-14H","pKa2",9.5,25,"I=0.1, mixed constants","O5","Approximate","M41",,,"1,3-Naphthalenediol, 2,4-dinitroso-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5069","O=Nc1c(O)c(N=O)c2ccccc2c1O","InChI=1S/C10H6N2O4/c13-9-6-4-2-1-3-5(6)7(11-15)10(14)8(9)12-16/h1-4,13-14H","pKa1",4.53,25,"I=0.1, mixed constants","O5","Approximate","M41",,,"1,3-Naphthalenediol, 2,4-dinitroso-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant5069","O=Nc1c(O)c(N=O)c2ccccc2c1O","InChI=1S/C10H6N2O4/c13-9-6-4-2-1-3-5(6)7(11-15)10(14)8(9)12-16/h1-4,13-14H","pKa2",9.1,25,"I=0.1, mixed constants","O5","Approximate","M41",,,"1,3-Naphthalenediol, 2,4-dinitroso-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant5070","O=C(O)c1nc2ccccc2nc1C(=O)O","InChI=1S/C10H6N2O4/c13-9(14)7-8(10(15)16)12-6-4-2-1-3-5(6)11-7/h1-4H,(H,13,14)(H,15,16)","pKa1",1.8,25,"C=0.01, I=0.1(NaClO4), mixed constants","E3bg","Uncertain","D61",,,"2,3-Quinoxalinedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5070","O=C(O)c1nc2ccccc2nc1C(=O)O","InChI=1S/C10H6N2O4/c13-9(14)7-8(10(15)16)12-6-4-2-1-3-5(6)11-7/h1-4H,(H,13,14)(H,15,16)","pKa2",3.31,25,"C=0.01, I=0.1(NaClO4), mixed constants","E3bg","Uncertain","D61",,,"2,3-Quinoxalinedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5070","O=C(O)c1nc2ccccc2nc1C(=O)O","InChI=1S/C10H6N2O4/c13-9(14)7-8(10(15)16)12-6-4-2-1-3-5(6)11-7/h1-4H,(H,13,14)(H,15,16)","pKa1",1.62,25,"C=0.005, mixed constants","E3bg","Uncertain","G52",,,"2,3-Quinoxalinedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5070","O=C(O)c1nc2ccccc2nc1C(=O)O","InChI=1S/C10H6N2O4/c13-9(14)7-8(10(15)16)12-6-4-2-1-3-5(6)11-7/h1-4H,(H,13,14)(H,15,16)","pKa2",3.64,25,"C=0.005, mixed constants","E3bg","Approximate","G52",,,"2,3-Quinoxalinedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant5071","Oc1cc(Cl)cc2ccccc12","InChI=1S/C10H7ClO/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,12H","pKa1",8.4,25,"C=0.001","E3bg","Approximate","B155",,,"1-Naphthol, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5072","Oc1ccc(Cl)c2ccccc12","InChI=1S/C10H7ClO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H","pKa1",8.86,25,,"O5a","Approximate","C79",,,"1-Naphthol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5073","Oc1cc(Cl)c2ccccc2c1","InChI=1S/C10H7ClO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H","pKa1",8.82,25,"C=0.001","E3bg","Approximate","B155",,,"2-Naphthol, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5074","Oc1cc(Br)cc2ccccc12","InChI=1S/C10H7BrO/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,12H","pKa1",8.34,25,"C=0.001","E3bg","Approximate","B155",,,"1-Naphthol, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5075","Oc1ccc(Br)c2ccccc12","InChI=1S/C10H7BrO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H","pKa1",8.72,25,,"O5a","Approximate","C79",,,"1-Naphthol, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5076","Oc1cc(Br)c2ccccc2c1","InChI=1S/C10H7BrO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H","pKa1",8.74,25,"C=0.001","E3bg","Approximate","B155",,,"2-Naphthol, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5077","Oc1cc(I)cc2ccccc12","InChI=1S/C10H7IO/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,12H","pKa1",8.36,25,"C=0.001","O5","Approximate","B155",,,"1-Naphthol, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5078","Oc1cc(I)c2ccccc2c1","InChI=1S/C10H7IO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H","pKa1",8.81,25,"C=0.001","E3bg","Approximate","B155",,,"2-Naphthol, 4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5079","O=C(O)c1nccc2ccccc12","InChI=1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13)","pKa2",4.97,18,"I=0.5(NaCl)., concentration constant","O5","Uncertain","H50",,,"1-Isoquinolinecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","18+2", +"serjeant5080","O=Nc1ccc2ccccc2c1O","InChI=1S/C10H7NO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11-13/h1-6,12H","pKa1",7.24,25,"C=0.0001, I=0.1(NaClO4), mixed constant","O5","Approximate","D79",,,"1-Naphthol, 2-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5080","O=Nc1ccc2ccccc2c1O","InChI=1S/C10H7NO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11-13/h1-6,12H","pKa1",7.38,25,"C=0.0001, I=0.1(NaClO4), mixed constant","O5","Approximate","D79",,,"1-Naphthol, 2-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5081","O=Nc1ccc(O)c2ccccc12","InChI=1S/C10H7NO2/c12-10-6-5-9(11-13)7-3-1-2-4-8(7)10/h1-6,12H","pKa1",8.18,25,,"O5a","Approximate","C79",,,"1-Naphthol, 4-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5082","O=Nc1c(O)ccc2ccccc12","InChI=1S/C10H7NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-6,12H","pKa1",7.77,25,"C=0.0001, I=0.1(NaClO4), mixed constant","O5","Approximate","D79",,,"2-Naphthol, 1-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5082","O=Nc1c(O)ccc2ccccc12","InChI=1S/C10H7NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-6,12H","pKa1",7.63,25,"C=0.0001, I=0.1(NaClO4), mixed constant","O5","Approximate","D79",,,"2-Naphthol, 1-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5082","O=Nc1c(O)ccc2ccccc12","InChI=1S/C10H7NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-6,12H","pKa1",7.59,25,"C=0.0001, I=0.1(NaClO4), mixed constant","E3bg","Approximate","D79",,,"2-Naphthol, 1-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5083","O=C(O)c1ccc2ccccc2n1","InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)","pKaH1",1.45,25,"C=0.01, I=0.1(NaClO4), mixed constants","E3bg","Uncertain","D61",,,"2-Quinolinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Quinaldic acid","serjeant",,"AH",, +"serjeant5083","O=C(O)c1ccc2ccccc2n1","InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)","pKa1",4.91,25,"C=0.01, I=0.1(NaClO4), mixed constants","E3bg","Approximate","D61",,,"2-Quinolinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Quinaldic acid","serjeant",,"A","25 (assumed)", +"serjeant5083","O=C(O)c1ccc2ccccc2n1","InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)","pKaH1",1.9,18,"I=0.5(NaCl), concentration constants","O5","Uncertain","H50",,,"2-Quinolinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Quinaldic acid","serjeant",,"AH",, +"serjeant5083","O=C(O)c1ccc2ccccc2n1","InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)","pKa1",4.92,18,"I=0.5(NaCl), concentration constants","O5","Uncertain","H50",,,"2-Quinolinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Quinaldic acid","serjeant",,"A",, +"serjeant5083","O=C(O)c1ccc2ccccc2n1","InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)","pKa1",4.96,20,"C=0.03","E3bg","Approximate","W17",,,"2-Quinolinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Quinaldic acid","serjeant",,"A",, +"serjeant5083","O=C(O)c1ccc2ccccc2n1","InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)","pKa1",4.97,25,"C=0.03","E3bg","Approximate","L69",,,"2-Quinolinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Quinaldic acid","serjeant",,"A",, +"serjeant5083","O=C(O)c1ccc2ccccc2n1","InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)","pKa1",4.49,25,"I=0.1, mixed constant","E3bg","Approximate","S135",,,"2-Quinolinecarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Quinaldic acid","serjeant",,"A",, +"serjeant5084","O=C(O)c1cccc2cccnc12","InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)","pKaH1",2.01,25,"C=0.01, I=0.1(NaClO4), mixed constants","E3bg","Approximate","D61",,,"8-Quinolinecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant5084","O=C(O)c1cccc2cccnc12","InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)","pKa1",6.84,25,"C=0.01, I=0.1(NaClO4), mixed constants","E3bg","Approximate","D61",,,"8-Quinolinecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5084","O=C(O)c1cccc2cccnc12","InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)","pKaH1",2,25,"C=0.001, I=0.2, concentration constants","E3bg","Approximate","H50",,,"8-Quinolinecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant5084","O=C(O)c1cccc2cccnc12","InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)","pKa1",6.72,25,"C=0.001, I=0.2, concentration constants","E3bg","Approximate","H50",,,"8-Quinolinecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5084","O=C(O)c1cccc2cccnc12","InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)","pKaH1",1.8,25,"C=0.001, I=0.2, concentration constants","E3bg","Approximate","L70",,,"8-Quinolinecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant5085","O=C(CC(=O)C(F)(F)F)c1ccccc1","InChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2","pKa1",6.3,25,,"E3bg","Uncertain","R19",,,"1,3-Butanedione, 4,4,4-trifluoro-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","room temp", +"serjeant5086","O=[N+]([O-])c1ccc2ccccc2c1O","InChI=1S/C10H7NO3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H","pKa1",5.89,25,"C=0.0001","O5, R4","Approximate","M30",,,"1-Naphthol, 2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5087","O=[N+]([O-])c1cc(O)c2ccccc2c1","InChI=1S/C10H7NO3/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-6,12H","pKa1",7.85,25,"C=0.001","E3bg","Approximate","B155",,,"1-Naphthol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5087","O=[N+]([O-])c1cc(O)c2ccccc2c1","InChI=1S/C10H7NO3/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-6,12H","pKa1",7.86,25,"C=0.001","O5a","Approximate","C79",,,"1-Naphthol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5088","O=[N+]([O-])c1ccc(O)c2ccccc12","InChI=1S/C10H7NO3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6,12H","pKa1",5.73,25,,"O5a","Approximate","C79",,,"1-Naphthol, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5089","O=[N+]([O-])c1c(O)ccc2ccccc12","InChI=1S/C10H7NO3/c12-9-6-5-7-3-1-2-4-8(7)10(9)11(13)14/h1-6,12H","pKa1",5.93,25,"C=0.000125","O5, R4","Approximate","M30",,,"2-Naphthol, 1-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5090","O=[N+]([O-])c1cc(O)cc2ccccc12","InChI=1S/C10H7NO3/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6,12H","pKa1",8.09,25,"C=0.001","E3bg","Approximate","B155",,,"2-Naphthol, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5091","N#Cc1ccc(O)c(C=CC(=O)O)c1","InChI=1S/C10H7NO3/c11-6-7-1-3-9(12)8(5-7)2-4-10(13)14/h1-5,12H,(H,13,14)","pKa1",3.46,30,"I=1.0(LiCl), mixed constant","O5","Approximate","H36",,,"propenoic acid, 3-(3-cyano-6-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5092","Cc1cc(=O)oc2cc(O)c(Cl)cc12","InChI=1S/C10H7ClO3/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,12H,1H3","pKa1",6.1,25,"C=0.0001","O5","Approximate","M63",,,"2H-Benzopyran-2-one, 6-chloro-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5093","O=C(O)c1nnn(-c2ccccc2)c1C(=O)O","InChI=1S/C10H7N3O4/c14-9(15)7-8(10(16)17)13(12-11-7)6-4-2-1-3-5-6/h1-5H,(H,14,15)(H,16,17)","pKa1",2.13,25,,"E3bg","Uncertain","H13",,,"1,2,3-Triazole-4,5-dicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5093","O=C(O)c1nnn(-c2ccccc2)c1C(=O)O","InChI=1S/C10H7N3O4/c14-9(15)7-8(10(16)17)13(12-11-7)6-4-2-1-3-5-6/h1-5H,(H,14,15)(H,16,17)","pKa2",4.93,25,,"E3bg","Approximate","H13",,,"1,2,3-Triazole-4,5-dicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant5094","O=C1c2ccccc2C(=O)N1CC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C10H7N3O6/c14-9-6-3-1-2-4-7(6)10(15)11(9)5-8(12(16)17)13(18)19/h1-4,8H,5H2","pKa1",3.17,20,,"O5","Approximate","T58a",,,"phthalimide, N-(2,2-dinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5095","O=C(O)c1ccn(-c2ccccc2)n1","InChI=1S/C10H8N2O2/c13-10(14)9-6-7-12(11-9)8-4-2-1-3-5-8/h1-7H,(H,13,14)","pKa1",3.6,20,"C=0.0025","E3bg","Uncertain","T1",,,"3-Pyrazolecarboxylic acid, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5096","O=C(O)c1cnn(-c2ccccc2)c1","InChI=1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)","pKa1","4.40-4.80",20,"Based on value in 50% ethanol","E3bg","Very uncertain","T1",,,"4-Pyrazolecarboxylic acid, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"50% ethanol" +"serjeant5097","O=C(O)c1ccnn1-c1ccccc1","InChI=1S/C10H8N2O2/c13-10(14)9-6-7-11-12(9)8-4-2-1-3-5-8/h1-7H,(H,13,14)","pKa1",2.7,20,"C=0.0025","E3bg","Uncertain","T1",,,"5-Pyrazolecarboxylic acid, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5098","ON=Cc1ccc2cccc(O)c2n1","InChI=1S/C10H8N2O2/c13-9-3-1-2-7-4-5-8(6-11-14)12-10(7)9/h1-6,13-14H","pKaH1",1.56,20,"I=0.2 (ref: H2O, CHCl3)","DIS","Uncertain","R50",,,"2-Quinolinecarbaldehyde oxime, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5098","ON=Cc1ccc2cccc(O)c2n1","InChI=1S/C10H8N2O2/c13-9-3-1-2-7-4-5-8(6-11-14)12-10(7)9/h1-6,13-14H","pKa1",9.04,20,"I=0.2 (ref: H2O, CHCl3)","DIS","Uncertain","R50",,,"2-Quinolinecarbaldehyde oxime, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5099","Cc1ccc2c(N=O)ccc(O)c2n1","InChI=1S/C10H8N2O2/c1-6-2-3-7-8(12-14)4-5-9(13)10(7)11-6/h2-5,13H,1H3","pKaH1",3.14,25,,"E & O",,"A83",,,"8-Quinolinol, 2-methyl-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5099","Cc1ccc2c(N=O)ccc(O)c2n1","InChI=1S/C10H8N2O2/c1-6-2-3-7-8(12-14)4-5-9(13)10(7)11-6/h2-5,13H,1H3","pKa1",7.48,25,,"E & O",,"A83",,,"8-Quinolinol, 2-methyl-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5100","O=c1[nH]c(O)c(-c2ccccc2)c(=O)[nH]1","InChI=1S/C10H8N2O3/c13-8-7(6-4-2-1-3-5-6)9(14)12-10(15)11-8/h1-5H,(H3,11,12,13,14,15)","pKa1",3.75,,"Conditions not stated","E3bg","Uncertain","M68",,,"pyrimidine-2,4(1H,3H)-dione, 6-hydroxy-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5101","ON=C(C(=NO)c1ccco1)c1ccco1","InChI=1S/C10H8N2O4/c13-11-9(7-3-1-5-15-7)10(12-14)8-4-2-6-16-8/h1-6,13-14H","pKa1",9.86,20,"I=1.0(NaClO4)","O5","Uncertain","S65",," Other values in B10 and M75","2,2'-Furil dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5101","ON=C(C(=NO)c1ccco1)c1ccco1","InChI=1S/C10H8N2O4/c13-11-9(7-3-1-5-15-7)10(12-14)8-4-2-6-16-8/h1-6,13-14H","pKa2",11.53,20,"I=1.0(NaClO4)","O5","Uncertain","S65",," Other values in B10 and M75","2,2'-Furil dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5101","ON=C(C(=NO)c1ccco1)c1ccco1","InChI=1S/C10H8N2O4/c13-11-9(7-3-1-5-15-7)10(12-14)8-4-2-6-16-8/h1-6,13-14H","pKa1",9.84,,"I=1.0(NaClO4)","O",,"S15",," Other values in B10 and M75","2,2'-Furil dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5101","ON=C(C(=NO)c1ccco1)c1ccco1","InChI=1S/C10H8N2O4/c13-11-9(7-3-1-5-15-7)10(12-14)8-4-2-6-16-8/h1-6,13-14H","pKa2",11.25,,"I=1.0(NaClO4)","O",,"S15",," Other values in B10 and M75","2,2'-Furil dioxime","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5102","O=S(=O)(O)c1c(O)ccc2ccccc12","InChI=1S/C10H8O4S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6,11H,(H,12,13,14)","pKa2",11.38,21,"I=0.15, mixed constant","O5","Approximate","G13",,,"1-Naphthalenesulfonic acid, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5103","O=S(=O)(O)c1ccc(O)c2ccccc12","InChI=1S/C10H8O4S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6,11H,(H,12,13,14)","pKa2",8.32,25,"C=0.004","E3bg","Approximate","M29",,,"1-Naphthalenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5103","O=S(=O)(O)c1ccc(O)c2ccccc12","InChI=1S/C10H8O4S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6,11H,(H,12,13,14)","pKa2",8.47,21,"C=0.004","O5","Approximate","G13",,,"1-Naphthalenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5103","O=S(=O)(O)c1ccc(O)c2ccccc12","InChI=1S/C10H8O4S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6,11H,(H,12,13,14)","pKa2",8,20,"C=0.00004 and 0.00005","O5","Uncertain","S106",,,"1-Naphthalenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5104","O=S(=O)(O)c1cccc2c(O)cccc12","InChI=1S/C10H8O4S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6,11H,(H,12,13,14)","pKa2",9.11,21,"I=0.02, mixed constant","O5","Approximate","G13",,,"1-Naphthalenesulfonic acid, 5-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5105","O=S(=O)(O)c1cccc2ccc(O)cc12","InChI=1S/C10H8O4S/c11-8-5-4-7-2-1-3-10(9(7)6-8)15(12,13)14/h1-6,11H,(H,12,13,14)","pKa2",9.48,21,"I=0.02, mixed constant","O5","Uncertain","G13",,,"1-Naphthalenesulfonic acid, 7-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5106","O=S(=O)(O)c1cccc2cccc(O)c12","InChI=1S/C10H8O4S/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14/h1-6,11H,(H,12,13,14)","pKa2",13.02,21,"I=0.1, mixed constant","O5","Approximate","G13",,,"1-Naphthalenesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5107","O=S(=O)(O)c1ccc2ccccc2c1O","InChI=1S/C10H8O4S/c11-10-8-4-2-1-3-7(8)5-6-9(10)15(12,13)14/h1-6,11H,(H,12,13,14)","pKa2",9.47,21,"I=0.02, mixed constant","O5","Approximate","G13",,,"2-Naphthalenesulfonic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5108","O=S(=O)(O)c1cc(O)c2ccccc2c1","InChI=1S/C10H8O4S/c11-10-6-8(15(12,13)14)5-7-3-1-2-4-9(7)10/h1-6,11H,(H,12,13,14)","pKa2",8.5,20,"C=0.00004 & 0.00005, mixed constant","O5","Uncertain","S106",,,"2-Naphthalenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5109","O=S(=O)(O)c1ccc2cc(O)ccc2c1","InChI=1S/C10H8O4S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6,11H,(H,12,13,14)","pKa2",9.13,25,"C=0.004","E3bg","Approximate","M29",,,"2-Naphthalenesulfonic acid, 6-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5109","O=S(=O)(O)c1ccc2cc(O)ccc2c1","InChI=1S/C10H8O4S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6,11H,(H,12,13,14)","pKa2",9.14,21,"I=0.02, mixed constant","O5","Uncertain","G13",,,"2-Naphthalenesulfonic acid, 6-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5109","O=S(=O)(O)c1ccc2cc(O)ccc2c1","InChI=1S/C10H8O4S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6,11H,(H,12,13,14)","pKa2",8.9,20,"C=0.00004 and 0.00005, mixed constant","O5","Uncertain","S106",,,"2-Naphthalenesulfonic acid, 6-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5110","O=S(=O)(O)c1ccc2ccc(O)cc2c1","InChI=1S/C10H8O4S/c11-9-3-1-7-2-4-10(15(12,13)14)6-8(7)5-9/h1-6,11H,(H,12,13,14)","pKa2",9.35,21,"I=0.02, mixed constant","O5","Approximate","G13",,,"2-Naphthalenesulfonic acid, 7-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5111","O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1","InChI=1S/C10H8O5S/c11-9-4-6-1-2-8(16(13,14)15)3-7(6)5-10(9)12/h1-5,11-12H,(H,13,14,15)","pKa2",8.09,25,"I=0.1(KCl)","E3bg","Approximate","O11",,,"2-Naphthalenesulfonic acid, 6,7-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5111","O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1","InChI=1S/C10H8O5S/c11-9-4-6-1-2-8(16(13,14)15)3-7(6)5-10(9)12/h1-5,11-12H,(H,13,14,15)","pKa3",11.85,25,"I=0.1(KCl)","E3bg","Uncertain","O11",,,"2-Naphthalenesulfonic acid, 6,7-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant5111","O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1","InChI=1S/C10H8O5S/c11-9-4-6-1-2-8(16(13,14)15)3-7(6)5-10(9)12/h1-5,11-12H,(H,13,14,15)","pKa2",8.19,20,"I=0.1(KNO3)","E3bg","Uncertain","B29",,,"2-Naphthalenesulfonic acid, 6,7-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20-25", +"serjeant5111","O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1","InChI=1S/C10H8O5S/c11-9-4-6-1-2-8(16(13,14)15)3-7(6)5-10(9)12/h1-5,11-12H,(H,13,14,15)","pKa3",12.16,20,"I=0.1(KNO3)","E3bg","Uncertain","B29",,,"2-Naphthalenesulfonic acid, 6,7-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20-25", +"serjeant5112","O=C1CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c21","InChI=1S/C10H8N2O6/c13-8-3-1-2-5-6(11(15)16)4-7(12(17)18)10(14)9(5)8/h4,14H,1-3H2","pKa1",5.12,25,"C=0.0002","O5","Approximate","M19",,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-5,7-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5112","O=C1CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c21","InChI=1S/C10H8N2O6/c13-8-3-1-2-5-6(11(15)16)4-7(12(17)18)10(14)9(5)8/h4,14H,1-3H2","pKa1",4.98,25,"I=0.1, mixed constant","O5","Approximate","M19",,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-5,7-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5113","O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(O)ccc2c1","InChI=1S/C10H8O7S2/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)","pKa3",8.7,20,"C=0.00004, I=0.25, mixed constant","O5","Uncertain","S106",,,"1,3-Naphthalenedisulfonic acid, 7-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5113","O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(O)ccc2c1","InChI=1S/C10H8O7S2/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)","pKa3",8.99,21,"I=0.02, mixed constant","O5","Uncertain","G13",,,"1,3-Naphthalenedisulfonic acid, 7-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5114","O=S(=O)(O)c1cc(O)cc2c(S(=O)(=O)O)cccc12","InChI=1S/C10H8O7S2/c11-6-4-8-7(10(5-6)19(15,16)17)2-1-3-9(8)18(12,13)14/h1-5,11H,(H,12,13,14)(H,15,16,17)","pKa3",8.7,20,"C=0.00004, I=0.25, mixed constant","O5","Uncertain","S106",,,"1,5-Naphthalenedisulfonic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5115","O=S(=O)(O)c1ccc(O)c2c(S(=O)(=O)O)cccc12","InChI=1S/C10H8O7S2/c11-7-4-5-8(18(12,13)14)6-2-1-3-9(10(6)7)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)","pKa3",10.5,20,"C=0.00004, I=0.25, mixed constant","O5","Uncertain","S106",,,"1,5-Naphthalenedisulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5116","O=S(=O)(O)c1ccc2c(S(=O)(=O)O)ccc(O)c2c1","InChI=1S/C10H8O7S2/c11-9-3-4-10(19(15,16)17)7-2-1-6(5-8(7)9)18(12,13)14/h1-5,11H,(H,12,13,14)(H,15,16,17)","pKa3",7.6,20,"C=0.00004, I=0.25, mixed constant","O5","Uncertain","S106",,,"1,6-Naphthalenedisulfonic acid, 4-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5117","O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1","InChI=1S/C10H8O7S2/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)","pKa3",9.62,21,"I=0.02, mixed constant","O5","Approximate","G13",,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5117","O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1","InChI=1S/C10H8O7S2/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)","pKa3",9.52,25,"C=0.004","E3bg","Approximate","M29",,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5117","O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1","InChI=1S/C10H8O7S2/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)","pKa3",9.23,25,"C=0.02, I=0.1(NaClO4), mixed constant","E3bg","Approximate","B11",,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5117","O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1","InChI=1S/C10H8O7S2/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)","pKa3",9.3,20,"C=0.00004, I=0.25, mixed constant","O5","Uncertain","S106",,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5118","O=S(=O)(O)c1ccc2c(O)cc(S(=O)(=O)O)cc2c1","InChI=1S/C10H8O7S2/c11-10-5-8(19(15,16)17)4-6-3-7(18(12,13)14)1-2-9(6)10/h1-5,11H,(H,12,13,14)(H,15,16,17)","pKa3",8.64,21,"C=0.00004, I=0.25, mixed constant","O5","Approximate","G13",,,"2,7-Naphthalenedisulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5118","O=S(=O)(O)c1ccc2c(O)cc(S(=O)(=O)O)cc2c1","InChI=1S/C10H8O7S2/c11-10-5-8(19(15,16)17)4-6-3-7(18(12,13)14)1-2-9(6)10/h1-5,11H,(H,12,13,14)(H,15,16,17)","pKa3",8.1,20,"C=0.00004, I=0.25, mixed constant","O5","Uncertain","S106",,,"2,7-Naphthalenedisulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5119","O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1","InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)","pKa1",0.61,"not_stated","I=0.1, concentration constants","E3bg","Uncertain","B160",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Chromotropic acid","serjeant",,"A",, +"serjeant5119","O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1","InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)","pKa2",0.73,"not_stated","I=0.1, concentration constants","E3bg","Uncertain","B160",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Chromotropic acid","serjeant",,"A",, +"serjeant5119","O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1","InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)","pKa3",5.45,"not_stated","I=0.1, concentration constants","E3bg","Uncertain","B160",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Chromotropic acid","serjeant",,"A",, +"serjeant5119","O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1","InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)","pKa3",5.36,20,"I=0.1(KNO3)","E3bg","Uncertain","B29",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Chromotropic acid","serjeant",,"A","20-25", +"serjeant5119","O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1","InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)","pKa1",15.6,20,"I=0.1(KNO3)","O7","Very uncertain","B29",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Chromotropic acid","serjeant",,"A","20-25 (assumed)", +"serjeant5119","O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1","InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)","pKa3",5.56,25,"I=0.1(NaClO4), mixed constants","E3bg","Approximate","B12",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Chromotropic acid","serjeant",,"A",, +"serjeant5119","O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1","InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)","pKa2",12.99,25,"I=0.1(NaClO4), mixed constants","E3bg","Very uncertain","B12",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Chromotropic acid","serjeant",,"A","25 (assumed)", +"serjeant5119","O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1","InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)","pKa3",5.38,25,"I=0.1(KNO3), concentration constant","E3bg","Approximate","L37",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Chromotropic acid","serjeant",,"A",, +"serjeant5119","O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1","InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)","pKa3",5.44,16,"C=0.00005, I=0.1(NaClO4), mixed constant","O5","Uncertain","S5",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Chromotropic acid","serjeant",,"A","16-23", +"serjeant5119","O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1","InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)","pKa3",5.36,20,"I=0.1(KCl), mixed constant","E3bg","Approximate","B31",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Chromotropic acid","serjeant",,"A",, +"serjeant5119","O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1","InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)","pKa4",15.6,20,"I=0.1(KCl), mixed constant","O7","Very uncertain","H28",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Chromotropic acid","serjeant",,"A",, +"serjeant5120","CC(=O)c1c[nH]c2ccccc12","InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3","pKa1",12.99,25,"C=0.0001","O7","Uncertain","T21",,,"ethanone, 1-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Indole, 3-acetyl","serjeant",,"A",, +"serjeant5120","CC(=O)c1c[nH]c2ccccc12","InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3","pK(NH)",12.99,25,"In aq. KOH, H_ scale","O7","Uncertain","Y2",,,"ethanone, 1-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Indole, 3-acetyl","serjeant",,"other",,"KOH" +"serjeant5121","Cc1[nH]c2ccccc2c1C=O","InChI=1S/C10H9NO/c1-7-9(6-12)8-4-2-3-5-10(8)11-7/h2-6,11H,1H3","pKa1",12.47,25,"C=0.0001","O5","Approximate","T21",,,"3-Indolecarbaldehyde, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5122","Nc1cc(O)c2ccccc2c1","InChI=1S/C10H9NO/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,12H,11H2","pKaH1",4.08,25,"C=0.001","E3bg","Approximate","B155",,,"1-Naphthol, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5122","Nc1cc(O)c2ccccc2c1","InChI=1S/C10H9NO/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,12H,11H2","pKa1",9.36,25,"C=0.001","E3bg","Approximate","B155",,,"1-Naphthol, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5123","Nc1cc(O)cc2ccccc12","InChI=1S/C10H9NO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H,11H2","pKaH1",3.45,25,"C=0.001","E3bg","Approximate","B155",,,"2-Naphthol, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5123","Nc1cc(O)cc2ccccc12","InChI=1S/C10H9NO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H,11H2","pKa1",9.84,25,"C=0.001","E3bg","Approximate","B155",,,"2-Naphthol, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5124","Cc1nc2ccccc2cc1O","InChI=1S/C10H9NO/c1-7-10(12)6-8-4-2-3-5-9(8)11-7/h2-6,12H,1H3","pKaH1",5.61,25,"C=0.002, I=0.5","E3bg","Approximate","T57","Thermodynamic quantities are also given",,"3-Quinolinol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant5124","Cc1nc2ccccc2cc1O","InChI=1S/C10H9NO/c1-7-10(12)6-8-4-2-3-5-9(8)11-7/h2-6,12H,1H3","pKa1",10.16,25,"C=0.002, I=0.5","E3bg","Approximate","T57","Thermodynamic quantities are also given",,"3-Quinolinol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5125","c1coc(CNc2ncnc3nc[nH]c23)c1","InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)","pKaH1",3.8,,"C=0.00006","O5","Uncertain","M78",,,"6-Purinylamine, N-furfuryl-","['OPSIN_name1', 'OPSIN_nickname2', 'cirpy_nickname1', 'cirpy_nickname2', 'pubchem_nickname1', 'pubchem_nickname2', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Kinetin; N6-Furfuryladenine","serjeant",,"AH",, +"serjeant5125","c1coc(CNc2ncnc3nc[nH]c23)c1","InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)","pKa1",10,,"C=0.00006","O5","Uncertain","M78",,,"6-Purinylamine, N-furfuryl-","['OPSIN_name1', 'OPSIN_nickname2', 'cirpy_nickname1', 'cirpy_nickname2', 'pubchem_nickname1', 'pubchem_nickname2', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Kinetin; N6-Furfuryladenine","serjeant",,"A",, +"serjeant5126","O=C(O)Cc1c[nH]c2ccccc12","InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)","pKa1",4.54,20,"I=0.0005","E3bg","Approximate","P31",,,"acetic acid, 2-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5126","O=C(O)Cc1c[nH]c2ccccc12","InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)","pKa1",4.36,20,"I=1.0(KNO3)","E3bg","Approximate","P31",,,"acetic acid, 2-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant5126","O=C(O)Cc1c[nH]c2ccccc12","InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)","pKa2(NH)",16.9,25,"In aq. KOH, H_scale","O7","Very uncertain","Y3",,,"acetic acid, 2-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"KOH" +"serjeant5127","Cc1c(-c2ccccc2)[nH]oc1=O","InChI=1S/C10H9NO2/c1-7-9(11-13-10(7)12)8-5-3-2-4-6-8/h2-6,11H,1H3","pKa1",4.73,20,,"O5","Approximate","B110",,,"isoxazol-5(2H)-one, 4-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5128","O=C1CC(c2ccccc2)C(=O)N1","InChI=1S/C10H9NO2/c12-9-6-8(10(13)11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12,13)","pKa1",8.73,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F27, F29",,,"2,5-Pyrrolidinedione, 3-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"4% ethanol" +"serjeant5129","CC1=NOC(=O)C1=NNc1ccccc1","InChI=1S/C10H9N3O2/c1-7-9(10(14)15-13-7)12-11-8-5-3-2-4-6-8/h2-6,11H,1H3","pKa1",6.7,20,"C=0.000002","O5","Uncertain","L16",,,"isoxazol-5-one, 4,5-dihydro-3-methyl-4-phenylhydrazono-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5130","O=c1[nH]nc(Cc2ccccc2)c(=O)[nH]1","InChI=1S/C10H9N3O2/c14-9-8(12-13-10(15)11-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,13,14,15)","pKa1",7.43,"not_stated","C=0.005","E3bg","Uncertain","C28",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5131","Cc1c(C(=O)O)nnn1-c1ccccc1","InChI=1S/C10H9N3O2/c1-7-9(10(14)15)11-12-13(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15)","pKa1",3.73,25,,"E3bg","Uncertain","H13",,,"1,2,3-Triazole-4-carboxylic acid, 5-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5132b","ClC=1C=C(C=CC1)[C@H]1[C@@H](C1)C(=O)O","InChI=1S/C10H9ClO2/c11-7-3-1-2-6(4-7)8-5-9(8)10(12)13/h1-4,8-9H,5H2,(H,12,13)/t8-,9+/m0/s1","pKa1",4.51,25,"C=0.0008","E3bg","Approximate","T55",,,"cyclopropanecarboxylic acid, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5133b","ClC1=CC=C(C=C1)[C@H]1[C@@H](C1)C(=O)O","InChI=1S/C10H9ClO2/c11-7-3-1-6(2-4-7)8-5-9(8)10(12)13/h1-4,8-9H,5H2,(H,12,13)/t8-,9+/m0/s1","pKa1",4.53,25,"C=0.0008","E3bg","Approximate","T55",,,"cyclopropanecarboxylic acid, 2-(4-chlorophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5134","COc1ccc2[nH]c(C(=O)O)cc2c1","InChI=1S/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)","pK(NH)",17.03,25,"aq. KOH, H= scale","O7","Uncertain","Y3",,,"2-Indolecarboxylic acid, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",,"KOH" +"serjeant5135b","[N+](=O)([O-])C=1C=C(C=CC1)[C@H]1[C@@H](C1)C(=O)O","InChI=1S/C10H9NO4/c12-10(13)9-5-8(9)6-2-1-3-7(4-6)11(14)15/h1-4,8-9H,5H2,(H,12,13)/t8-,9+/m0/s1","pKa1",4.41,25,"C=0.0008","E3bg","Approximate","T55",,,"cyclopropanecarboxylic acid, 2-(3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5136b","[N+](=O)([O-])C1=CC=C(C=C1)[C@H]1[C@@H](C1)C(=O)O","InChI=1S/C10H9NO4/c12-10(13)9-5-8(9)6-1-3-7(4-2-6)11(14)15/h1-4,8-9H,5H2,(H,12,13)/t8-,9+/m0/s1","pKa1",4.45,25,"C=0.0008","E3bg","Approximate","T55",,,"cyclopropanecarboxylic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5137a","C(N)(=O)C=1C=C(C(=CC1)O)\C=C/C(=O)O","InChI=1S/C10H9NO4/c11-10(15)7-1-3-8(12)6(5-7)2-4-9(13)14/h1-5,12H,(H2,11,15)(H,13,14)/b4-2-","pKa1",3.63,30,"Estimated value of mixed constant",,"Uncertain","H36",,,"propenoic acid, 3-(3-carbamoyl-6-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5138","O=C1CCCc2c([N+](=O)[O-])ccc(O)c21","InChI=1S/C10H9NO4/c12-8-3-1-2-6-7(11(14)15)4-5-9(13)10(6)8/h4-5,13H,1-3H2","pKa1",8.59,25,"C=0.0002","O5","Approximate","M19",,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5138","O=C1CCCc2c([N+](=O)[O-])ccc(O)c21","InChI=1S/C10H9NO4/c12-8-3-1-2-6-7(11(14)15)4-5-9(13)10(6)8/h4-5,13H,1-3H2","pKa1",8.41,25,"I=0.1, mixed constant","O5","Approximate","M19",,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant5139","O=C1CCCc2ccc([N+](=O)[O-])c(O)c21","InChI=1S/C10H9NO4/c12-8-3-1-2-6-4-5-7(11(14)15)10(13)9(6)8/h4-5,13H,1-3H2","pKa1",7.95,25,"C=0.0002","O5","Approximate","M19",,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5139","O=C1CCCc2ccc([N+](=O)[O-])c(O)c21","InChI=1S/C10H9NO4/c12-8-3-1-2-6-4-5-7(11(14)15)10(13)9(6)8/h4-5,13H,1-3H2","pKa1",7.77,25,"I=0.1, mixed constant","O5","Approximate","M19",,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant5140","O=P(O)(O)Oc1cccc2ccccc12","InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)","pKa1",0.97,26,"C=0.1, I=0.1, pK1 was determined in 10% dioxane-wate Value was corrected to 100% water","E3bg","Uncertain","C31",,,"1-Naphthyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5140","O=P(O)(O)Oc1cccc2ccccc12","InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)","pKa2",5.85,26,"C=0.01, I=0.1","E3bg","Approximate","C31",,,"1-Naphthyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","26 (assumed)", +"serjeant5141","O=P(O)(O)Oc1ccc2ccccc2c1","InChI=1S/C10H9O4P/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,11,12,13)","pKa1",1.25,26,"C=0.1, I=0.1, pK1 was determined in 10% dioxane-water Value was corrected to 100% water","E3bg","Uncertain","C31",,,"2-Naphthyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5141","O=P(O)(O)Oc1ccc2ccccc2c1","InChI=1S/C10H9O4P/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,11,12,13)","pKa2",5.83,26,"C=0.01, I=0.1","E3bg","Approximate","C31",,,"2-Naphthyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","26 (assumed)", +"serjeant5142","O=C(O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C10H9NO6/c12-9(13)5-8(10(14)15)6-1-3-7(4-2-6)11(16)17/h1-4,8H,5H2,(H,12,13)(H,14,15)","pKa1",3.51,20,,"E3bg","Approximate","F28",,,"butanedioic acid, 2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5142","O=C(O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C10H9NO6/c12-9(13)5-8(10(14)15)6-1-3-7(4-2-6)11(16)17/h1-4,8H,5H2,(H,12,13)(H,14,15)","pKa2",5.08,20,,"E3bg","Approximate","F28",,,"butanedioic acid, 2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5143","CC1=NN(c2ccccc2)C(=O)C1","InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3","pKa1",7.16,20,"C=0.0025","E3bg","Uncertain","T1",,,"2-Pyrazolin-5-one, 3-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5144","CC1=NNC(=O)C1=NNc1ccccc1","InChI=1S/C10H10N4O/c1-7-9(10(15)14-11-7)13-12-8-5-3-2-4-6-8/h2-6,12H,1H3,(H,13,14,15)","pKa1",8.7,20,"C=0.000002","O5","Uncertain","L16",,,"2-Pyrazolin-5-one, 3-methyl-4-phenylhydrazono-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5145","CCc1cc2c(O)cccc2s1","InChI=1S/C10H10OS/c1-2-7-6-8-9(11)4-3-5-10(8)12-7/h3-6,11H,2H2,1H3","pKa1",9.32,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]thiophene-4-ol, 2-ethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"2% ethanol" +"serjeant5146","CCc1ccc(O)c2ccsc12","InChI=1S/C10H10OS/c1-2-7-3-4-9(11)8-5-6-12-10(7)8/h3-6,11H,2H2,1H3","pKa1",9.41,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]thiophene-4-ol, 7-ethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"2% ethanol" +"serjeant5147","Cc1sc2ccc(O)cc2c1C","InChI=1S/C10H10OS/c1-6-7(2)12-10-4-3-8(11)5-9(6)10/h3-5,11H,1-2H3","pKa1",10.03,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]thiophene-5-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5148","Cc1csc2c(C)cc(O)cc12","InChI=1S/C10H10OS/c1-6-3-8(11)4-9-7(2)5-12-10(6)9/h3-5,11H,1-2H3","pKa1",10.09,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]thiophene-5-ol, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5149","Cc1sc2cc(O)ccc2c1C","InChI=1S/C10H10OS/c1-6-7(2)12-10-5-8(11)3-4-9(6)10/h3-5,11H,1-2H3","pKa1",9.84,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]thiophene-6-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5150","Cc1sc2c(O)cccc2c1C","InChI=1S/C10H10OS/c1-6-7(2)12-10-8(6)4-3-5-9(10)11/h3-5,11H,1-2H3","pKa1",8.8,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]thiophene-7-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5151","O=C(Cc1c[nH]c2ccccc12)NO","InChI=1S/C10H10N2O2/c13-10(12-14)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11,14H,5H2,(H,12,13)","pKa1",9.58,,"I=0.2(NaCl)","E3bg","Uncertain","C72",,,"acetohydroxamic acid, 2-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5152","O=C(O)C1CCC(c2ccccn2)=N1","InChI=1S/C10H10N2O2/c13-10(14)9-5-4-8(12-9)7-3-1-2-6-11-7/h1-3,6,9H,4-5H2,(H,13,14)","pKa1",5.2,,"Conditions not stated +The hydrated form of this acid is said to be 2-amino-5-oxo-5(2'-pyridyl)penatoic acid","E3bg","Uncertain","S64",,,"1-Pyrroline-5-carboxylic acid, 2-(2'-pyridyl)-","['manual_no_smiles']",1,"Pyrimine (anhydrous)","serjeant",,"A",, +"serjeant5153","CCOC(=O)c1nc2c(C)nc[nH]c-2nc1=O","InChI=1S/C10H10N4O3/c1-3-17-10(16)7-9(15)14-8-6(13-7)5(2)11-4-12-8/h4H,3H2,1-2H3,(H,11,12,14,15)","pKa1",5.74,20,"C=0.0001 in 0.01M buffer","O5","Approximate","A39",,,"Ethyl 1,7-dihydro-4-methyl-7-oxopteridine-6-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5155","O=C(O)CSC(C(=O)O)c1ccccc1","InChI=1S/C10H10O4S/c11-8(12)6-15-9(10(13)14)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,11,12)(H,13,14)","pKa1",2.98,25,,"E3ag","Approximate","S92, S93",,,"3-Thiapentanedioic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5155","O=C(O)CSC(C(=O)O)c1ccccc1","InChI=1S/C10H10O4S/c11-8(12)6-15-9(10(13)14)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,11,12)(H,13,14)","pKa2",4.65,25,,"E3ag","Approximate","S92, S93",,,"3-Thiapentanedioic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5156","O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1","InChI=1S/C10H10N2O5/c13-9(8-4-2-1-3-5-8)6-7-10(11(14)15)12(16)17/h1-5,10H,6-7H2","pKa1",4.41,25,"C=0.00005","O5","Approximate","S79","Thermodynamic quantities are derived from the results",,"1-Butanone, 4,4-dinitro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5156","O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1","InChI=1S/C10H10N2O5/c13-9(8-4-2-1-3-5-8)6-7-10(11(14)15)12(16)17/h1-5,10H,6-7H2","pKa1",4.61,5,"C=0.00005","O5","Approximate","S79","Thermodynamic quantities are derived from the results",,"1-Butanone, 4,4-dinitro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5156","O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1","InChI=1S/C10H10N2O5/c13-9(8-4-2-1-3-5-8)6-7-10(11(14)15)12(16)17/h1-5,10H,6-7H2","pKa1",4.45,20,"C=0.00005","O5","Approximate","S79","Thermodynamic quantities are derived from the results",,"1-Butanone, 4,4-dinitro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5156","O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1","InChI=1S/C10H10N2O5/c13-9(8-4-2-1-3-5-8)6-7-10(11(14)15)12(16)17/h1-5,10H,6-7H2","pKa1",4.29,40,"C=0.00005","O5","Approximate","S79","Thermodynamic quantities are derived from the results",,"1-Butanone, 4,4-dinitro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5156","O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1","InChI=1S/C10H10N2O5/c13-9(8-4-2-1-3-5-8)6-7-10(11(14)15)12(16)17/h1-5,10H,6-7H2","pKa1",4.14,60,"C=0.00005","O5","Approximate","S79","Thermodynamic quantities are derived from the results",,"1-Butanone, 4,4-dinitro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5157","Cn1c(=O)c2nc(C(=O)O)c(=O)n(C)c2n(C)c1=O","InChI=1S/C10H10N4O5/c1-12-6-4(11-5(8(12)16)9(17)18)7(15)14(3)10(19)13(6)2/h1-3H3,(H,17,18)","pKa1",2.82,20,,"E3bg","Approximate","P44",,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1,3,8-trimethyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5158","COc1nc2c(nc1C(=O)O)c(=O)n(C)c(=O)n2C","InChI=1S/C10H10N4O5/c1-13-6-4(8(15)14(2)10(13)18)11-5(9(16)17)7(12-6)19-3/h1-3H3,(H,16,17)","pKa1",2.5,20,,"E3bg","Approximate","P44",,,"6-Pteridinecarboxylic acid, 1,2,3,4-tetrahydro-7-methoxy-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5159","CC(=O)CC(=O)Nc1ccccc1","InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)","pKa1",10.68,20,"I=0.1","O5","Approximate","M16",,,"butanamide, 3-oxo-N-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetoacetanilide","serjeant",,"A",, +"serjeant5159","CC(=O)CC(=O)Nc1ccccc1","InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)","pKa1",10.48,22,"5% ethanol, mixed constant","O5/E3bg","Uncertain","H38",,,"butanamide, 3-oxo-N-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Acetoacetanilide","serjeant",,"A",,"5% ethanol" +"serjeant5160","CC(=O)Nc1c(C)cccc1C(=O)O","InChI=1S/C10H11NO3/c1-6-4-3-5-8(10(13)14)9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)","pKa1",4.05,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P27",,,"benzoic acid, 2-acetylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant5161","CC(=O)Nc1cc(C)ccc1C(=O)O","InChI=1S/C10H11NO3/c1-6-3-4-8(10(13)14)9(5-6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)","pKa1",3.73,20,"C=0.001, 1% ethanol","E3bg","Approximate","P25",,,"benzoic acid, 2-acetylamino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant5162","CC(=O)Nc1ccc(C)cc1C(=O)O","InChI=1S/C10H11NO3/c1-6-3-4-9(11-7(2)12)8(5-6)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)","pKa1",3.73,20,"C=0.001, 1% ethanol","E3bg","Approximate","P24, P27",,,"benzoic acid, 2-acetylamino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant5163","CC(=O)Nc1cccc(C)c1C(=O)O","InChI=1S/C10H11NO3/c1-6-4-3-5-8(11-7(2)12)9(6)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)","pKa1",3.28,20,"C=0.001, 1% ethanol","E3bg","Approximate","P23",,,"benzoic acid, 2-acetylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant5164","CC(=O)Nc1cccc(C(=O)O)c1C","InChI=1S/C10H11NO3/c1-6-8(10(13)14)4-3-5-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)","pKa1",3.55,20,"C=0.001, 1% ethanol","E3bg","Approximate","P22",,,"benzoic acid, 3-acetylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant5165","CC(=O)Nc1ccc(C)c(C(=O)O)c1","InChI=1S/C10H11NO3/c1-6-3-4-8(11-7(2)12)5-9(6)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)","pKa1",3.82,20,"C=0.001, 1% ethanol","E3bg","Approximate","P22",,,"benzoic acid, 3-acetylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant5166","CC(=O)Nc1ccc(C(=O)O)c(C)c1","InChI=1S/C10H11NO3/c1-6-5-8(11-7(2)12)3-4-9(6)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)","pKa1",4.12,20,"C=0.001, 1% ethanol","E3bg","Approximate","P23",,,"benzoic acid, 4-acetylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant5167","CNc1ccc(C(=O)OCC(=O)O)cc1","InChI=1S/C10H11NO4/c1-11-8-4-2-7(3-5-8)10(14)15-6-9(12)13/h2-5,11H,6H2,1H3,(H,12,13)","pK(NMe+)",2.39,,,"E",,"C74",,,"acetic acid, 2-(4-(N-methylamino)benzoyloxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant5167","CNc1ccc(C(=O)OCC(=O)O)cc1","InChI=1S/C10H11NO4/c1-11-8-4-2-7(3-5-8)10(14)15-6-9(12)13/h2-5,11H,6H2,1H3,(H,12,13)","pK(COOH)",3.44,,,"E",,"C74",,,"acetic acid, 2-(4-(N-methylamino)benzoyloxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant5169","COc1cc(NC(C)=O)ccc1C(=O)O","InChI=1S/C10H11NO4/c1-6(12)11-7-3-4-8(10(13)14)9(5-7)15-2/h3-5H,1-2H3,(H,11,12)(H,13,14)","pKa1",4.18,,,"O5",,"L56",,,"benzoic acid, 4-acetylamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5170","COC(=O)[C-](C(=O)OC)[n+]1ccccc1","InChI=1S/C10H11NO4/c1-14-9(12)8(10(13)15-2)11-6-4-3-5-7-11/h3-7H,1-2H3","pKa1",5.12,"not_stated",,"O5","Uncertain","N31","Values in mixed solvents are also given",,"Bis(methoxycarbonyl)pyridiniomethanide","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5171","NC(Cc1cccc(C(=O)O)c1)C(=O)O","InChI=1S/C10H11NO4/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)","pKa1(L-isomer)",1.5,,"Conditions not stated","E3bg","Very uncertain","T25",,,"propanoic acid, 2-amino-3-(3-carboxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5171","NC(Cc1cccc(C(=O)O)c1)C(=O)O","InChI=1S/C10H11NO4/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)","pKa2(L-isomer)",3.9,,"Conditions not stated","E3bg","Very uncertain","T25",,,"propanoic acid, 2-amino-3-(3-carboxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5173","O=C(O)C[As](CC(=O)O)c1ccccc1","InChI=1S/C10H11AsO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)(H,14,15)","pKa1",3.6,20,"I=0.1(KNO3)","E3bg","Approximate","P38",,,"3-Arsapentanedioic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Arsinodiacetic acid, As-phenyl","serjeant",,"A",, +"serjeant5173","O=C(O)C[As](CC(=O)O)c1ccccc1","InChI=1S/C10H11AsO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)(H,14,15)","pKa2",5.03,20,"I=0.1(KNO3)","E3bg","Approximate","P38",,,"3-Arsapentanedioic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Arsinodiacetic acid, As-phenyl","serjeant",,"A",, +"serjeant5173","O=C(O)C[As](CC(=O)O)c1ccccc1","InChI=1S/C10H11AsO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)(H,14,15)","pKa1",3.61,25,"I=0.1(K2SO4)","E3bg","Approximate","J5",,,"3-Arsapentanedioic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Arsinodiacetic acid, As-phenyl","serjeant",,"A",, +"serjeant5173","O=C(O)C[As](CC(=O)O)c1ccccc1","InChI=1S/C10H11AsO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)(H,14,15)","pKa2",4.93,25,"I=0.1(K2SO4)","E3bg","Approximate","J5",,,"3-Arsapentanedioic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Arsinodiacetic acid, As-phenyl","serjeant",,"A",, +"serjeant5174","O=C(O)CN(CC(=O)O)c1ccccc1O","InChI=1S/C10H11NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h1-4,12H,5-6H2,(H,13,14)(H,15,16)","pKaH1",2.98,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","P38",,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxyphenyl)","serjeant",,"AH",, +"serjeant5174","O=C(O)CN(CC(=O)O)c1ccccc1O","InChI=1S/C10H11NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h1-4,12H,5-6H2,(H,13,14)(H,15,16)","pKa1",5.43,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","P38",,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxyphenyl)","serjeant",,"A",, +"serjeant5174","O=C(O)CN(CC(=O)O)c1ccccc1O","InChI=1S/C10H11NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h1-4,12H,5-6H2,(H,13,14)(H,15,16)","pKa2",11.08,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","P38",,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxyphenyl)","serjeant",,"A",, +"serjeant5174","O=C(O)CN(CC(=O)O)c1ccccc1O","InChI=1S/C10H11NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h1-4,12H,5-6H2,(H,13,14)(H,15,16)","pKaH1",2.98,20,"I=0.1","E",,"F38",,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxyphenyl)","serjeant",,"AH",, +"serjeant5174","O=C(O)CN(CC(=O)O)c1ccccc1O","InChI=1S/C10H11NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h1-4,12H,5-6H2,(H,13,14)(H,15,16)","pKa1",5.43,20,"I=0.1","E",,"F38",,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxyphenyl)","serjeant",,"A",, +"serjeant5174","O=C(O)CN(CC(=O)O)c1ccccc1O","InChI=1S/C10H11NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h1-4,12H,5-6H2,(H,13,14)(H,15,16)","pKa2",11.08,20,"I=0.1","E",,"F38",,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxyphenyl)","serjeant",,"A",, +"serjeant5175","NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O","InChI=1S/C10H11NO5/c11-7(10(15)16)4-5-1-2-8(12)6(3-5)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)(H,15,16)","pKaH1",2,,,"E3bg","Uncertain","L6",,,"propanoic acid, 2-amino-3-(3-carboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5175","NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O","InChI=1S/C10H11NO5/c11-7(10(15)16)4-5-1-2-8(12)6(3-5)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)(H,15,16)","pKa1",3.4,,,"E3bg","Uncertain","L6",,,"propanoic acid, 2-amino-3-(3-carboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5175","NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O","InChI=1S/C10H11NO5/c11-7(10(15)16)4-5-1-2-8(12)6(3-5)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)(H,15,16)","pKa2",9.3,,,"E3bg","Uncertain","L6",,,"propanoic acid, 2-amino-3-(3-carboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5175","NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O","InChI=1S/C10H11NO5/c11-7(10(15)16)4-5-1-2-8(12)6(3-5)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)(H,15,16)","pKa3",">12",,,"E3bg","Uncertain","L6",,,"propanoic acid, 2-amino-3-(3-carboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5176","CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]","InChI=1S/C10H11N3O7/c1-10(2,3)7-5(11(15)16)4-6(12(17)18)9(14)8(7)13(19)20/h4,14H,1-3H3","pKa1",1.59,"not_stated","C=0.003, I=0.5(NaClO4)","O5","Uncertain","P16",,,"phenol, 3-tert-butyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5178","NCCc1c[nH]c2ccc(O)cc12","InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2","pK(NH)",18.25,25,"In aq. KOH, H_ scale","O7","Very uncertain","Y3",,,"indol-5-ol, 3-(2-aminoethyl)-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Serotonine","serjeant",,"other",,"KOH" +"serjeant5179","N#CC1C(=O)NC(=O)C12CCCCC2","InChI=1S/C10H12N2O2/c11-6-7-8(13)12-9(14)10(7)4-2-1-3-5-10/h7H,1-5H2,(H,12,13,14)","pK(NH)",7.09,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29",,,"2-Azaspiro[4.5]decane-4-carbonitrile, 1,3-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",,"4% ethanol" +"serjeant5180","CN1CC(C2=C(O)CN(C)C2=O)=CC1=O","InChI=1S/C10H12N2O3/c1-11-4-6(3-8(11)14)9-7(13)5-12(2)10(9)15/h3,13H,4-5H2,1-2H3","pKa1",3.46,,"Conditions not stated","O5","Uncertain","M109",,,"3,4'-Bi-3-pyrroline-2,2'-dione, 4-hydroxy-1,1'-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5181","CC1NC(=O)C=C1C1=C(O)C(C)NC1=O","InChI=1S/C10H12N2O3/c1-4-6(3-7(13)11-4)8-9(14)5(2)12-10(8)15/h3-5,14H,1-2H3,(H,11,13)(H,12,15)","pKa1",3.09,,"Conditions not stated","O5","Uncertain","M109",,,"3,4'-Bi-3-pyrroline-2,2'-dione, 4-hydroxy-5,5'-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5182","CCOC(=O)c1ccc(C(=O)NN)cc1","InChI=1S/C10H12N2O3/c1-2-15-10(14)8-5-3-7(4-6-8)9(13)12-11/h3-6H,2,11H2,1H3,(H,12,13)","pK(NH)",12.38,,,"O",,"T44",,,"Ethyl (4-hydrazinocarbonyl)benzoate","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"other",, +"serjeant5184","C=CCC1(CC=C)C(=O)NC(=O)NC1=O","InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)","pKa1",7.79,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diallyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5185","CN1CC(O)C2=CC(=NNC(N)=O)C(=O)C=C21","InChI=1S/C10H12N4O3/c1-14-4-9(16)5-2-6(12-13-10(11)17)8(15)3-7(5)14/h2-3,9,16H,4H2,1H3,(H3,11,13,17)","pKa2",10.8,20,"C=0.005, mixed constant","E3d","Uncertain","R20",,,"6-Indolinone, 3-hydroxy-1-methyl-5-semicarbazono-","['OPSIN_name1', 'manual_only_one']",2,"DL-Adrenochrome semicarbazone","serjeant",,"A",, +"serjeant5186","CCOc1ccccc1[Se]CC(=O)O","InChI=1S/C10H12O3Se/c1-2-13-8-5-3-4-6-9(8)14-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)","pKa1",3.9,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(2-ethoxyphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5187","CCOc1ccc([Se]CC(=O)O)cc1","InChI=1S/C10H12O3Se/c1-2-13-8-3-5-9(6-4-8)14-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)","pKa1",3.86,20,"C=0.001, I=0.1(KNO3), mixed constant","E3bg","Approximate","P39",,,"acetic acid, 2-(4-ethoxyphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5188","O=C(O)CN(CC(=O)O)Cc1ccccn1","InChI=1S/C10H12N2O4/c13-9(14)6-12(7-10(15)16)5-8-3-1-2-4-11-8/h1-4H,5-7H2,(H,13,14)(H,15,16)","pKaH1",2.6,25,"I=0.1(KNO3), concentration constants","E3bg","Uncertain","T27",,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-pyridylmethyl)","serjeant",,"AH",, +"serjeant5188","O=C(O)CN(CC(=O)O)Cc1ccccn1","InChI=1S/C10H12N2O4/c13-9(14)6-12(7-10(15)16)5-8-3-1-2-4-11-8/h1-4H,5-7H2,(H,13,14)(H,15,16)","pKa1",8.21,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","T27",,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-pyridylmethyl)","serjeant",,"A","25 (assumed)", +"serjeant5188","O=C(O)CN(CC(=O)O)Cc1ccccn1","InChI=1S/C10H12N2O4/c13-9(14)6-12(7-10(15)16)5-8-3-1-2-4-11-8/h1-4H,5-7H2,(H,13,14)(H,15,16)","pKaH1",2.85,20,"I=0.1((CH3)4NNO3), concentration constants","E3bg","Approximate","I10",,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-pyridylmethyl)","serjeant",,"AH",, +"serjeant5188","O=C(O)CN(CC(=O)O)Cc1ccccn1","InChI=1S/C10H12N2O4/c13-9(14)6-12(7-10(15)16)5-8-3-1-2-4-11-8/h1-4H,5-7H2,(H,13,14)(H,15,16)","pKa1",8.25,20,"I=0.1((CH3)4NNO3), concentration constants","E3bg","Approximate","I10",,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-pyridylmethyl)","serjeant",,"A",, +"serjeant5188","O=C(O)CN(CC(=O)O)Cc1ccccn1","InChI=1S/C10H12N2O4/c13-9(14)6-12(7-10(15)16)5-8-3-1-2-4-11-8/h1-4H,5-7H2,(H,13,14)(H,15,16)","pKaH1",3.06,25,"C=0.01, I=0.1(KCl), concentration constants","E3bg","Approximate","S97",,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-pyridylmethyl)","serjeant",,"AH",, +"serjeant5188","O=C(O)CN(CC(=O)O)Cc1ccccn1","InChI=1S/C10H12N2O4/c13-9(14)6-12(7-10(15)16)5-8-3-1-2-4-11-8/h1-4H,5-7H2,(H,13,14)(H,15,16)","pKa1",8.22,25,"C=0.01, I=0.1(KCl), concentration constants","E3bg","Approximate","S97",,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-pyridylmethyl)","serjeant",,"A",, +"serjeant5190","Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-]","InChI=1S/C10H12N2O5/c1-5(2)7-4-8(11(14)15)6(3)9(10(7)13)12(16)17/h4-5,13H,1-3H3","pKa1",3.958,25,"C=0.0001","O5a","Reliable","R30",,,"phenol, 2-isopropyl-5-methyl-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5193","[O-][n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O","InChI=1S/C10H12N4O6/c15-1-4-6(16)7(17)10(20-4)13-2-11-5-8(13)12-3-14(19)9(5)18/h2-4,6-7,10,15-18H,1H2/t4-,6-,7-,10-/m1/s1","pKa1",5.4,25,"I=0.1(NaClO4)","O5","Approximate","S70",,,"Inosine-N(1)-oxide","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5194","O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1","InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1","pKa1",5.67,25,,"E3bg","Approximate","C52","Thermodynamic quantities are also given",,"Xanthosine","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Purine-2,6(1H,3H)-dione, 9-(β-D-ribofuranosyl)-","serjeant",,"A",, +"serjeant5194","O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1","InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1","pKa3",12.85,10,,"CAL","Approximate","C52","Thermodynamic quantities are also given",,"Xanthosine","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Purine-2,6(1H,3H)-dione, 9-(β-D-ribofuranosyl)-","serjeant",,"A",, +"serjeant5194","O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1","InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1","pKa3",12,25,,"CAL","Uncertain","C52","Thermodynamic quantities are also given",,"Xanthosine","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Purine-2,6(1H,3H)-dione, 9-(β-D-ribofuranosyl)-","serjeant",,"A",, +"serjeant5194","O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1","InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1","pKa3",11.76,40,,"CAL","Uncertain","C52","Thermodynamic quantities are also given",,"Xanthosine","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Purine-2,6(1H,3H)-dione, 9-(β-D-ribofuranosyl)-","serjeant",,"A",, +"serjeant5195","CC(C)(C)c1ccc(O)c(Cl)c1","InChI=1S/C10H13ClO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3","pKa1",8.58,25,"C=0.0001-0.0002, I=0.1, mixed constant","O5","Approximate","S76",,,"phenol, 4-tert-butyl-2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5196","Cc1cc(O)c(C(C)C)cc1Cl","InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3","pKa1",9.98,20,,"O5","Approximate","D31",,,"phenol, 4-chloro-5-methyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5197","N#CC12CCC(C(=O)O)(CC1)CC2","InChI=1S/C10H13NO2/c11-7-9-1-4-10(5-2-9,6-3-9)8(12)13/h1-6H2,(H,12,13)","pKa1",4.545,25,,"E3bg","Approximate","W29","Values in mixed solvents are also given",,"bicyclo[2.2.2]octane-1-carboxylic acid, 4-cyano-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5198","CCCC(=O)N(O)c1ccccc1","InChI=1S/C10H13NO2/c1-2-6-10(12)11(13)9-7-4-3-5-8-9/h3-5,7-8,13H,2,6H2,1H3","pKa1",8.94,25,"C=0.01, I=0.01","E3bg","Approximate","S67",,,"butanohydroxamic acid, N-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5199","NCCC(C(=O)O)c1ccccc1","InChI=1S/C10H13NO2/c11-7-6-9(10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)","pKaH1",3.75,"not_stated","C=0.005","E3bg","Uncertain","S87",,,"butanoic acid, 4-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5199","NCCC(C(=O)O)c1ccccc1","InChI=1S/C10H13NO2/c11-7-6-9(10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)","pKa1",10.5,"not_stated","C=0.005","E3bg","Uncertain","S87",,,"butanoic acid, 4-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5200","NCC(CC(=O)O)c1ccccc1","InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)","pKaH1",4.07,"not_stated","C=0.005","E3bg","Uncertain","S87",,,"butanoic acid, 4-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5200","NCC(CC(=O)O)c1ccccc1","InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)","pKa1",9.95,"not_stated","C=0.005","E3bg","Uncertain","S87",,,"butanoic acid, 4-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5201","NC(CCC(=O)O)c1ccccc1","InChI=1S/C10H13NO2/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)","pKaH1",4.18,"not_stated","C=0.005","E3bg","Uncertain","S87",,,"butanoic acid, 4-amino-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5201","NC(CCC(=O)O)c1ccccc1","InChI=1S/C10H13NO2/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)","pKa1",9.41,"not_stated","C=0.005","E3bg","Uncertain","S87",,,"butanoic acid, 4-amino-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5202","CCc1cc(O)cc(CC)c1N=O","InChI=1S/C10H13NO2/c1-3-7-5-9(12)6-8(4-2)10(7)11-13/h5-6,12H,3-4H2,1-2H3","pKa1",8.34,25,"C=0.04, mixed constant","E3bg","Uncertain","V8",,,"phenol, 3,5-diethyl-4-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5203","NCc1ccccc1CCC(=O)O","InChI=1S/C10H13NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-4H,5-7,11H2,(H,12,13)","pKa1",4.22,25,,"E3ag","Approximate","H48","Values in mixed solvents are also given",,"propanoic acid, 3-(2-aminomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5204","NCc1ccc(CCC(=O)O)cc1","InChI=1S/C10H13NO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4H,5-7,11H2,(H,12,13)","pKa1",4.28,25,,"E3ag","Approximate","H48","Values in mixed solvents are also given",,"propanoic acid, 3-(4-aminomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5205","CCc1cc([N+](=O)[O-])cc(CC)c1O","InChI=1S/C10H13NO3/c1-3-7-5-9(11(13)14)6-8(4-2)10(7)12/h5-6,12H,3-4H2,1-2H3","pKa1",7.73,25,"C=0.04, mixed constant","E3bg","Uncertain","V8",,,"phenol, 2,6-diethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5206","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKaH1",3.5,25,,"E3bg","Approximate","C52","Thermodynamic quantities are also given",,"Adenosine","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant5206","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKaH1",3.6,25,"I=0.1","E3bg","Approximate","W3",,,"Adenosine","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant5206","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKaH1",3.5,,"Conditions not stated","E3bg/O5","Uncertain","K34",,,"Adenosine","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant5206","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKa1",12.35,25,"Conditions not stated","CAL","Approximate","I33, I34","Thermodynamic quantities are also given",,"Adenosine","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5206","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1","pKa1",12.34,25,"Conditions not stated","CAL","Approximate","C51",,,"Adenosine","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5208","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKaH1",1.9,25,"Other values in H29","CAL","Uncertain","C52","Thermodynamic quantities are also given"," Other values in H29","Guanosine","['manual_inconsistent']",1,"Purine-6(1H)-one, 2-amino-9-(β-D-ribofuranosyl)-","serjeant",,"AH",, +"serjeant5208","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKa1",9.25,25,"Other values in H29","E3bg","Approximate","C52","Thermodynamic quantities are also given"," Other values in H29","Guanosine","['manual_inconsistent']",1,"Purine-6(1H)-one, 2-amino-9-(β-D-ribofuranosyl)-","serjeant",,"A",, +"serjeant5208","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKa2",12.83,10,"Other values in H29","CAL","Uncertain","C52","Thermodynamic quantities are also given"," Other values in H29","Guanosine","['manual_inconsistent']",1,"Purine-6(1H)-one, 2-amino-9-(β-D-ribofuranosyl)-","serjeant",,"A",, +"serjeant5208","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKa2",12.33,25,"Other values in H29","CAL","Approximate","C52","Thermodynamic quantities are also given"," Other values in H29","Guanosine","['manual_inconsistent']",1,"Purine-6(1H)-one, 2-amino-9-(β-D-ribofuranosyl)-","serjeant",,"A",, +"serjeant5208","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKa2",11.6,40,"Other values in H29","CAL","Approximate","C52","Thermodynamic quantities are also given"," Other values in H29","Guanosine","['manual_inconsistent']",1,"Purine-6(1H)-one, 2-amino-9-(β-D-ribofuranosyl)-","serjeant",,"A",, +"serjeant5208","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKaH1",2.2,20,"I=1.0(NaNO3)","E3bg","Uncertain","F19",," Other values in H29","Guanosine","['manual_inconsistent']",1,"Purine-6(1H)-one, 2-amino-9-(β-D-ribofuranosyl)-","serjeant",,"AH",, +"serjeant5208","Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1","pKa1",9.24,20,"I=1.0(NaNO3)","E3bg","Approximate","F19",," Other values in H29","Guanosine","['manual_inconsistent']",1,"Purine-6(1H)-one, 2-amino-9-(β-D-ribofuranosyl)-","serjeant",,"A","20 (assumed)", +"serjeant5210","CC(Cc1ccccc1)NC(=S)S","InChI=1S/C10H13NS2/c1-8(11-10(12)13)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,11,12,13)","pKa1",2.82,,"C=0.1","E",,"T65",,,"methanedithioic acid, (1-methyl-2-phenyl)ethylamino-","['chemaxon_name1', 'manual_only_one']",2,"Dithiocarbamic acid, N-(1-methyl-2-phenyl)ethyl","serjeant",,"A",, +"serjeant5212","CCC(O)(C(=N)N)c1ccccc1","InChI=1S/C10H14N2O/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3,(H3,11,12)","pKaH1",11.06,25,"I=0.1(KCl) +Decomposition occurs; results obtained from extrapolation to zero time","E3ag","Uncertain","G34",,,"butanamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5212","CCC(O)(C(=N)N)c1ccccc1","InChI=1S/C10H14N2O/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3,(H3,11,12)","pKa1",12.86,25,"I=0.1(KCl) +Decomposition occurs; results obtained from extrapolation to zero time","E3ag","Uncertain","G34",,,"butanamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5213","O=S(O)CCCCc1ccccc1","InChI=1S/C10H14O2S/c11-13(12)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,11,12)","pKa1",2.23,20,"C=0.02, mixed constant","E3bg","Approximate","R54",,,"butanesulfinic acid, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5214","C[Si](C)(C)c1cccc(C(=O)O)c1","InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3,(H,11,12)","pKa1",4.089,25,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5214","C[Si](C)(C)c1cccc(C(=O)O)c1","InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3,(H,11,12)","pKa1",4.24,25,"C=0.00001","O5","Approximate","B60",,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5214","C[Si](C)(C)c1cccc(C(=O)O)c1","InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3,(H,11,12)","pKa1",4.14,15,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5214","C[Si](C)(C)c1cccc(C(=O)O)c1","InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3,(H,11,12)","pKa1",4.121,20,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5214","C[Si](C)(C)c1cccc(C(=O)O)c1","InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3,(H,11,12)","pKa1",4.054,30,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5214","C[Si](C)(C)c1cccc(C(=O)O)c1","InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3,(H,11,12)","pKa1",4.032,35,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5214","C[Si](C)(C)c1cccc(C(=O)O)c1","InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3,(H,11,12)","pKa1",3.996,40,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5215","C[Si](C)(C)c1ccc(C(=O)O)cc1","InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3,(H,11,12)","pKa1",4.198,25,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5215","C[Si](C)(C)c1ccc(C(=O)O)cc1","InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3,(H,11,12)","pKa1",4.27,25,"C=0.00001","O5","Approximate","B60",,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5215","C[Si](C)(C)c1ccc(C(=O)O)cc1","InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3,(H,11,12)","pKa1",4.269,15,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5215","C[Si](C)(C)c1ccc(C(=O)O)cc1","InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3,(H,11,12)","pKa1",4.229,20,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5215","C[Si](C)(C)c1ccc(C(=O)O)cc1","InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3,(H,11,12)","pKa1",4.15,30,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5215","C[Si](C)(C)c1ccc(C(=O)O)cc1","InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3,(H,11,12)","pKa1",4.118,35,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5215","C[Si](C)(C)c1ccc(C(=O)O)cc1","InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3,(H,11,12)","pKa1",4.086,40,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5216","C=CCC1(C(C)C)C(=O)NC(=O)NC1=O","InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)","pKa1",7.91,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-allyl-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5217","CC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O","InChI=1S/C10H14N4O4/c1-6(15)12-4-9(16)14-8(10(17)18)2-7-3-11-5-13-7/h3,5,8H,2,4H2,1H3,(H,11,13)(H,12,15)(H,14,16)(H,17,18)/t8-/m0/s1","pKaH1",2.99,25,"I=0.16 (KCl)","E3bg","Approximate","B153",,,"3-Azapentanoic acid 5-acetylamino-2-(imidazol-4-yl)methyl-4-oxo-","['manual_inconsistent']",1,"N-Acetylglycyl-L-histidine","serjeant",,"AH",, +"serjeant5217","CC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O","InChI=1S/C10H14N4O4/c1-6(15)12-4-9(16)14-8(10(17)18)2-7-3-11-5-13-7/h3,5,8H,2,4H2,1H3,(H,11,13)(H,12,15)(H,14,16)(H,17,18)/t8-/m0/s1","pKa1",7.11,25,"I=0.16 (KCl)","E3bg","Approximate","B153",,,"3-Azapentanoic acid 5-acetylamino-2-(imidazol-4-yl)methyl-4-oxo-","['manual_inconsistent']",1,"N-Acetylglycyl-L-histidine","serjeant",,"A",, +"serjeant5218","Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O","InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1","pKa2",9.65,20,"I=1.0(NaNO3)","E3bg","Approximate","F19",,,"uridine, 2'-deoxy-5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thymidine","serjeant",,"A",, +"serjeant5218","Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O","InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1","pKa2",9.8,,"Conditions not stated","O5","Uncertain","L8",,,"uridine, 2'-deoxy-5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Thymidine","serjeant",,"A",, +"serjeant5219","Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O","InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1","pKa1",9.68,"not_stated","I=0.05","O5","Uncertain","F33",,,"uridine, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"1-β-D-Ribofuranosylthymine","serjeant",,"A",, +"serjeant5220","Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]c1=O","InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6+,7-,9-/m1/s1","pKa1",9.75,"not_stated","I=0.05","O5","Uncertain","F33",,,"1-β-D-Xylofuranosylthymine","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5221","O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O","InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)","pKa1",2.89,25,"I=0.1(NaClO4), mixed constants","E3bg","Uncertain","G9",,,"3,6-Dithiaoctanedioic acid, 4,5-bis(carboxymethylthio)- (SS'S""S""'-Ethanediylidenetetrakis(thioacetic acid))-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant5221","O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O","InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)","pKa2",3.54,25,"I=0.1(NaClO4), mixed constants","E3bg","Uncertain","G9",,,"3,6-Dithiaoctanedioic acid, 4,5-bis(carboxymethylthio)- (SS'S""S""'-Ethanediylidenetetrakis(thioacetic acid))-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant5221","O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O","InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)","pKa3",3.96,25,"I=0.1(NaClO4), mixed constants","E3bg","Uncertain","G9",,,"3,6-Dithiaoctanedioic acid, 4,5-bis(carboxymethylthio)- (SS'S""S""'-Ethanediylidenetetrakis(thioacetic acid))-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant5221","O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O","InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)","pKa1",3.24,20,"I=0.1(NaClO4), mixed constants","E3bg","Uncertain","S3",,,"3,6-Dithiaoctanedioic acid, 4,5-bis(carboxymethylthio)- (SS'S""S""'-Ethanediylidenetetrakis(thioacetic acid))-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant5221","O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O","InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)","pKa2",3.56,20,"I=0.1(NaClO4), mixed constants","E3bg","Uncertain","S3",,,"3,6-Dithiaoctanedioic acid, 4,5-bis(carboxymethylthio)- (SS'S""S""'-Ethanediylidenetetrakis(thioacetic acid))-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant5221","O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O","InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)","pKa3",3.99,20,"I=0.1(NaClO4), mixed constants","E3bg","Uncertain","S3",,,"3,6-Dithiaoctanedioic acid, 4,5-bis(carboxymethylthio)- (SS'S""S""'-Ethanediylidenetetrakis(thioacetic acid))-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant5221","O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O","InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)","pKa4",4.93,20,"I=0.1(NaClO4), mixed constants","E3bg","Uncertain","S3",,,"3,6-Dithiaoctanedioic acid, 4,5-bis(carboxymethylthio)- (SS'S""S""'-Ethanediylidenetetrakis(thioacetic acid))-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant5222","CN(C)CCc1ccccc1O","InChI=1S/C10H15NO/c1-11(2)8-7-9-5-3-4-6-10(9)12/h3-6,12H,7-8H2,1-2H3","pK(OH)",8.75,25,"I=0.1(KCl), mixed constant","O5","Approximate","E20",,,"phenol, 2-(2-dimethylamino)ethyl-","['manual_no_smiles']",1,,"serjeant",,"other",, +"serjeant5223","CN(C)CCc1cccc(O)c1","InChI=1S/C10H15NO/c1-11(2)7-6-9-4-3-5-10(12)8-9/h3-5,8,12H,6-7H2,1-2H3","pK(OH)",9.24,25,"I=0.1(KCl), mixed constant","O5","Approximate","E20",,,"phenol, 3-(2-dimethylamino)ethyl-","['manual_no_smiles']",1,,"serjeant",,"other",, +"serjeant5224","CN(C)CCc1ccc(O)cc1","InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3","pK(OH)",9.46,25,"I=0.1(KCl), mixed constant","O5","Approximate","E20",,,"phenol, 4-(2-dimethylamino)ethyl-","['manual_no_smiles']",1,,"serjeant",,"other",, +"serjeant5225","Cc1ccc(O)c(CN(C)C)c1","InChI=1S/C10H15NO/c1-8-4-5-10(12)9(6-8)7-11(2)3/h4-6,12H,7H2,1-3H3","pKa1",8.7,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"phenol, 2-(dimethylamino)methyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5226","Cc1cccc(CN(C)C)c1O","InChI=1S/C10H15NO/c1-8-5-4-6-9(10(8)12)7-11(2)3/h4-6,12H,7H2,1-3H3","pKa1",8.3,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"phenol, 2-(dimethylamino)methyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5227","CCCN(O)N=Nc1ccc(C)cc1","InChI=1S/C10H15N3O/c1-3-8-13(14)12-11-10-6-4-9(2)5-7-10/h4-7,14H,3,8H2,1-2H3","pKa1",12.79,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Uncertain","D54",,,"triazen-3-ol, 3-propyl-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5228","CC(C)(O)CCNc1ncnc2nc[nH]c12","InChI=1S/C10H15N5O/c1-10(2,16)3-4-11-8-7-9(13-5-12-7)15-6-14-8/h5-6,16H,3-4H2,1-2H3,(H2,11,12,13,14,15)","pKa1",4.96,22,,"E3bg","Approximate","M53",,,"2-Butanol, 4-(6-purinyl)amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5229","COc1ccc(O)c(CN(C)C)c1","InChI=1S/C10H15NO2/c1-11(2)7-8-6-9(13-3)4-5-10(8)12/h4-6,12H,7H2,1-3H3","pKa1",8.62,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"phenol, 2-(dimethylamino)methyl-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5230","COc1cccc(CN(C)C)c1O","InChI=1S/C10H15NO2/c1-11(2)7-8-5-4-6-9(13-3)10(8)12/h4-6,12H,7H2,1-3H3","pKa1",8.42,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"phenol, 2-(dimethylamino)methyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5231","Nc1c(C(=O)O)ncn1C1CCCCC1","InChI=1S/C10H15N3O2/c11-9-8(10(14)15)12-6-13(9)7-4-2-1-3-5-7/h6-7H,1-5,11H2,(H,14,15)","pKaH1",3.18,20,"C=0.0001, I=0.10(NaCl)","O5","Uncertain","L58",,,"4-Imidazolecarboxylic acid, 5-amino-1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5231","Nc1c(C(=O)O)ncn1C1CCCCC1","InChI=1S/C10H15N3O2/c11-9-8(10(14)15)12-6-13(9)7-4-2-1-3-5-7/h6-7H,1-5,11H2,(H,14,15)","pKa1",6.94,20,"C=0.0001, I=0.10(NaCl)","O5","Uncertain","L58",,,"4-Imidazolecarboxylic acid, 5-amino-1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5231","Nc1c(C(=O)O)ncn1C1CCCCC1","InChI=1S/C10H15N3O2/c11-9-8(10(14)15)12-6-13(9)7-4-2-1-3-5-7/h6-7H,1-5,11H2,(H,14,15)","pKaH1",3.17,20,"C=0.01, mixed constants","E3bg","Approximate","L58",,,"4-Imidazolecarboxylic acid, 5-amino-1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH","20 (assumed)", +"serjeant5231","Nc1c(C(=O)O)ncn1C1CCCCC1","InChI=1S/C10H15N3O2/c11-9-8(10(14)15)12-6-13(9)7-4-2-1-3-5-7/h6-7H,1-5,11H2,(H,14,15)","pKa1",7.29,20,"C=0.01, mixed constants","E3bg","Approximate","L58",,,"4-Imidazolecarboxylic acid, 5-amino-1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant5233","CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C10H15N3O5/c1-11-6-2-3-13(10(17)12-6)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,14-16H,4H2,1H3,(H,11,12,17)/t5-,7-,8-,9-/m1/s1","pKa1",3.85,22,,"O5","Uncertain","S141",,,"Cytidine, N(4)-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Pyrimidin-2(1H)-one, 4-methylamino-1-(β-D-ribofuranosyl)-","serjeant",,"A",, +"serjeant5234","O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1","InChI=1S/C10H15NO6/c12-7(13)5-11(6-8(14)15)10(9(16)17)3-1-2-4-10/h1-6H2,(H,12,13)(H,14,15)(H,16,17)","pKaH1",1.61,20,"I=0.1(KCl), concentration constants","E3bg","Uncertain","I14",,,"3-Azapentanedioic acid, 3-(1-carboxycyclopentyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-carboxycyclopentyl)","serjeant",,"AH",, +"serjeant5234","O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1","InChI=1S/C10H15NO6/c12-7(13)5-11(6-8(14)15)10(9(16)17)3-1-2-4-10/h1-6H2,(H,12,13)(H,14,15)(H,16,17)","pKa1",2.56,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","I14",,,"3-Azapentanedioic acid, 3-(1-carboxycyclopentyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-carboxycyclopentyl)","serjeant",,"A","20 (assumed)", +"serjeant5234","O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1","InChI=1S/C10H15NO6/c12-7(13)5-11(6-8(14)15)10(9(16)17)3-1-2-4-10/h1-6H2,(H,12,13)(H,14,15)(H,16,17)","pKa2",11.69,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","I14",,,"3-Azapentanedioic acid, 3-(1-carboxycyclopentyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-carboxycyclopentyl)","serjeant",,"A","20 (assumed)", +"serjeant5235","CCC(N)(CS)c1ccccc1","InChI=1S/C10H15NS/c1-2-10(11,8-12)9-6-4-3-5-7-9/h3-7,12H,2,8,11H2,1H3","pKaH1",7.65,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"butanethiol, 2-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5235","CCC(N)(CS)c1ccccc1","InChI=1S/C10H15NS/c1-2-10(11,8-12)9-6-4-3-5-7-9/h3-7,12H,2,8,11H2,1H3","pKa1",10.15,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"butanethiol, 2-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5236","CC(S)(CN)Cc1ccccc1","InChI=1S/C10H15NS/c1-10(12,8-11)7-9-5-3-2-4-6-9/h2-6,12H,7-8,11H2,1H3","pKaH1",8,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"2-Propanethiol, 1-amino-2-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5236","CC(S)(CN)Cc1ccccc1","InChI=1S/C10H15NS/c1-10(12,8-11)7-9-5-3-2-4-6-9/h2-6,12H,7-8,11H2,1H3","pKa1",10.86,25,"C=0.01, mixed constants","E3bg","Approximate","B147",,,"2-Propanethiol, 1-amino-2-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5237","CCCc1c(CC)c(=O)[nH]c(=O)n1C","InChI=1S/C10H16N2O2/c1-4-6-8-7(5-2)9(13)11-10(14)12(8)3/h4-6H2,1-3H3,(H,11,13,14)","pKa1",10.4,,,,,"D48",,,"pyrimidine-2,4(1H,3H)-dione, 5-ethyl-1-methyl-6-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5238","CCCc1[nH]c(=O)n(C)c(=O)c1CC","InChI=1S/C10H16N2O2/c1-4-6-8-7(5-2)9(13)12(3)10(14)11-8/h4-6H2,1-3H3,(H,11,14)","pKa1",11.1,,,,,"D48",,,"pyrimidine-2,4(1H,3H)-dione, 5-ethyl-3-methyl-6-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5239","CCCCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)","pKa1",7.92,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-butyl-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKaH2",0.26,25,"C=0.001, I=2.0(HCl-NaCl), concentration constants","O5","Uncertain","O18",," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKaH1",0.96,25,"C=0.001, I=2.0(HCl-NaCl), concentration constants","O5","Uncertain","O18",," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa1",2.7,25,"C=0.001, I=2.0(HCl-NaCl), concentration constants","E3bg","Uncertain","O18",," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A","25 (assumed)", +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa1",2.02,20,"C=0.01, I=0.1(KNO3), concentration constants","E3bg","Uncertain","M93","Thermodynamic quantities are derived from the results"," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A",, +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa2",2.66,20,"C=0.01, I=0.1(KNO3), concentration constants","E3bg","Uncertain","M93","Thermodynamic quantities are derived from the results"," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A",, +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa3",6.21,20,"C=0.01, I=0.1(KNO3), concentration constants","E3bg","Approximate","M93","Thermodynamic quantities are derived from the results"," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A",, +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa4",10.31,20,"C=0.01, I=0.1(KNO3), concentration constants","E3bg","Approximate","M93","Thermodynamic quantities are derived from the results"," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A",, +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa3",6.14,30,"C=0.01, I=0.1(KNO3), concentration constants","E3bg","Approximate","M93","Thermodynamic quantities are derived from the results"," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A",, +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa4",10.12,30,"C=0.01, I=0.1(KNO3), concentration constants","E3bg","Approximate","M93","Thermodynamic quantities are derived from the results"," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A",, +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa3",5.98,40,"C=0.01, I=0.1(KNO3), concentration constants","E3bg","Approximate","M93","Thermodynamic quantities are derived from the results"," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A",, +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa4",9.91,40,"C=0.01, I=0.1(KNO3), concentration constants","E3bg","Approximate","M93","Thermodynamic quantities are derived from the results"," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A",, +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa1",2,20,"I=0.1(KNO3)","E3bg","Uncertain","A54","Thermodynamic quantities are also given"," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A",, +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa2",2.67,20,"I=0.1(KNO3)","E3bg","Uncertain","A54","Thermodynamic quantities are also given"," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A",, +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa3",6,16,"I=0.1(KNO3)","E3bg","Approximate","A54","Thermodynamic quantities are also given"," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A",, +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa4",10.23,16,"I=0.1(KNO3)","E3bg","Approximate","A54","Thermodynamic quantities are also given"," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A",, +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa1",2.2,20,"I=1.0((CH3)4NCl), concentration constants","E3bh","Uncertain","A55","Values in other inert salt solutions are also given"," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A",, +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa2",2.7,20,"I=1.0((CH3)4NCl), concentration constants","E3bh","Uncertain","A55","Values in other inert salt solutions are also given"," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A",, +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa3",6.07,20,"I=1.0((CH3)4NCl), concentration constants","E3bh","Approximate","A55","Values in other inert salt solutions are also given"," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa4",10.12,20,"I=1.0((CH3)4NCl), concentration constants","E3bh","Approximate","A55","Values in other inert salt solutions are also given"," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa1",1.99,20,"I=0.1 (KCl), concentration constants","E3bg","Uncertain","S34",," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A",, +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa2",2.67,20,"I=0.1 (KCl), concentration constants","E3bg","Uncertain","S34",," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A",, +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa3",6.16,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","S34",," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa4",10.26,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","S34",," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa1",2.6,25,"I=0.1 (KCl)","E3bg, R3g","Approximate","S34",," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A",, +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa2",2.67,25,"I=0.1 (KCl)","E3bg, R3g","Approximate","S34",," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A",, +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa3",6.16,25,"I=0.1 (KCl)","E3bg, R3g","Approximate","S34",," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A","25 (assumed)", +"serjeant5240","O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa4",10.26,25,"I=0.1 (KCl)","E3bg, R3g","Approximate","S34",," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"EDTA; Ethyleneedinitrilotetraacetic acid","serjeant",,"A","25 (assumed)", +"serjeant5241","CN(C)C12CCC(C(=O)O)(CC1)C2","InChI=1S/C10H17NO2/c1-11(2)10-5-3-9(7-10,4-6-10)8(12)13/h3-7H2,1-2H3,(H,12,13)","pKa1",3.716,25,,"E3bg","Approximate","W29","Values in mixed solvents are also given",,"bicyclo[2.2.1]heptane-1-carboxylic acid, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5242","CCCCCCCc1n[nH]c(=O)[nH]c1=O","InChI=1S/C10H17N3O2/c1-2-3-4-5-6-7-8-9(14)11-10(15)13-12-8/h2-7H2,1H3,(H2,11,13,14,15)","pKa1",7.8,"not_stated",,"E3bg","Uncertain","C28",,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-heptyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5243","O=C(O)CN(CC(=O)O)C1CCCCC1","InChI=1S/C10H17NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H,12,13)(H,14,15)","pKaH1",1.62,25,"I=0.5(NaClO4), concentration constants","E3bg","Uncertain","F49",,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-cyclohexyl","serjeant",,"AH",, +"serjeant5243","O=C(O)CN(CC(=O)O)C1CCCCC1","InChI=1S/C10H17NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H,12,13)(H,14,15)","pKa1",2.22,25,"I=0.5(NaClO4), concentration constants","E3bg","Approximate","F49",,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-cyclohexyl","serjeant",,"A","25 (assumed)", +"serjeant5243","O=C(O)CN(CC(=O)O)C1CCCCC1","InChI=1S/C10H17NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H,12,13)(H,14,15)","pKa2",10.59,25,"I=0.5(NaClO4), concentration constants","E3bg","Approximate","F49",,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-cyclohexyl","serjeant",,"A","25 (assumed)", +"serjeant5243","O=C(O)CN(CC(=O)O)C1CCCCC1","InChI=1S/C10H17NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H,12,13)(H,14,15)","pKa1",2.15,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","I12",,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-cyclohexyl","serjeant",,"A",, +"serjeant5243","O=C(O)CN(CC(=O)O)C1CCCCC1","InChI=1S/C10H17NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H,12,13)(H,14,15)","pKa2",10.81,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","I12",,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-cyclohexyl","serjeant",,"A",, +"serjeant5243","O=C(O)CN(CC(=O)O)C1CCCCC1","InChI=1S/C10H17NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H,12,13)(H,14,15)","pKa1",2.15,20,"I=0.1","E",,"F38",,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-cyclohexyl","serjeant",,"A",, +"serjeant5243","O=C(O)CN(CC(=O)O)C1CCCCC1","InChI=1S/C10H17NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H,12,13)(H,14,15)","pKa2",10.81,20,"I=0.1","E",,"F38",,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-cyclohexyl","serjeant",,"A",, +"serjeant5244","CCOC(=O)NCc1c(NC(=O)OCC)nnn1C","InChI=1S/C10H17N5O4/c1-4-18-9(16)11-6-7-8(13-14-15(7)3)12-10(17)19-5-2/h4-6H2,1-3H3,(H,11,16)(H,12,17)","pKa1",12.94,20,"C=0.0001","O5","Approximate","A20",,,"Ethyl (5-(ethoxycarbonylaminomethyl)-1-methyl-1,2,3-triazol-4-yl)aminomethanoate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5245","O=C(O)CN(CC(=O)O)C1CCCCC1O","InChI=1S/C10H17NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h7-8,12H,1-6H2,(H,13,14)(H,15,16)","pKa1",2.32,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","I12",,,"3-Azapentanedioic acid, 3-(2-hydroxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxycyclohexyl)","serjeant",,"A",, +"serjeant5245","O=C(O)CN(CC(=O)O)C1CCCCC1O","InChI=1S/C10H17NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h7-8,12H,1-6H2,(H,13,14)(H,15,16)","pKa2",9.57,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","I12",,,"3-Azapentanedioic acid, 3-(2-hydroxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxycyclohexyl)","serjeant",,"A",, +"serjeant5245","O=C(O)CN(CC(=O)O)C1CCCCC1O","InChI=1S/C10H17NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h7-8,12H,1-6H2,(H,13,14)(H,15,16)","pKa1",2.32,20,"I=0.1","E",,"F38",,,"3-Azapentanedioic acid, 3-(2-hydroxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxycyclohexyl)","serjeant",,"A",, +"serjeant5245","O=C(O)CN(CC(=O)O)C1CCCCC1O","InChI=1S/C10H17NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h7-8,12H,1-6H2,(H,13,14)(H,15,16)","pKa2",9.57,20,"I=0.1","E",,"F38",,,"3-Azapentanedioic acid, 3-(2-hydroxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxycyclohexyl)","serjeant",,"A",, +"serjeant5246","O=C(O)CN(CC(=O)O)CC1CCCCO1","InChI=1S/C10H17NO5/c12-9(13)6-11(7-10(14)15)5-8-3-1-2-4-16-8/h8H,1-7H2,(H,12,13)(H,14,15)","pKaH1",1.88,20,"I=0.1(KNO3), concentration constants","E3bg","Approximate","I11",,,"3-Azapentanedioic acid, 3-(tetrahydropyran-2-yl)methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(tetrahydropyran-2-yl)methyl","serjeant",,"AH",, +"serjeant5246","O=C(O)CN(CC(=O)O)CC1CCCCO1","InChI=1S/C10H17NO5/c12-9(13)6-11(7-10(14)15)5-8-3-1-2-4-16-8/h8H,1-7H2,(H,12,13)(H,14,15)","pKa1",9.04,20,"I=0.1(KNO3), concentration constants","E3bg","Approximate","I11",,,"3-Azapentanedioic acid, 3-(tetrahydropyran-2-yl)methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(tetrahydropyran-2-yl)methyl","serjeant",,"A",, +"serjeant5247","CCOC(=O)CCC(=O)C(N)C(=O)OCC","InChI=1S/C10H17NO5/c1-3-15-8(13)6-5-7(12)9(11)10(14)16-4-2/h9H,3-6,11H2,1-2H3","pKaH1",5.82,22,,"E3bg","Uncertain","L7",,,"Diethyl 2-amino-3-oxohexanedioate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant5247","CCOC(=O)CCC(=O)C(N)C(=O)OCC","InChI=1S/C10H17NO5/c1-3-15-8(13)6-5-7(12)9(11)10(14)16-4-2/h9H,3-6,11H2,1-2H3","pKa1",10.4,22,,"E3bg","Uncertain","L7",,,"Diethyl 2-amino-3-oxohexanedioate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5249a","C(C)(C)(C)[C@@H]1C[C@@H](NCC1)C(=O)O","InChI=1S/C10H19NO2/c1-10(2,3)7-4-5-11-8(6-7)9(12)13/h7-8,11H,4-6H2,1-3H3,(H,12,13)/t7-,8+/m0/s1","pKaH1",2.4,20,"C=0.004","E3bg","Approximate","C3",,,"2-Piperidinecarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5249a","C(C)(C)(C)[C@@H]1C[C@@H](NCC1)C(=O)O","InChI=1S/C10H19NO2/c1-10(2,3)7-4-5-11-8(6-7)9(12)13/h7-8,11H,4-6H2,1-3H3,(H,12,13)/t7-,8+/m0/s1","pKa1",10.87,20,"C=0.004","E3bg","Approximate","C3",,,"2-Piperidinecarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5249b","C(C)(C)(C)[C@H]1C[C@@H](NCC1)C(=O)O","InChI=1S/C10H19NO2/c1-10(2,3)7-4-5-11-8(6-7)9(12)13/h7-8,11H,4-6H2,1-3H3,(H,12,13)/t7-,8-/m1/s1","pKaH1",2.59,20,"C=0.003","E3bg","Approximate","C3",,,"2-Piperidinecarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH","20 (assumed)", +"serjeant5249b","C(C)(C)(C)[C@H]1C[C@@H](NCC1)C(=O)O","InChI=1S/C10H19NO2/c1-10(2,3)7-4-5-11-8(6-7)9(12)13/h7-8,11H,4-6H2,1-3H3,(H,12,13)/t7-,8-/m1/s1","pKa1",10.74,20,"C=0.003","E3bg","Approximate","C3",,,"2-Piperidinecarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant5250","CC(C)(C)CCN(CC(=O)O)CC(=O)O","InChI=1S/C10H19NO4/c1-10(2,3)4-5-11(6-8(12)13)7-9(14)15/h4-7H2,1-3H3,(H,12,13)(H,14,15)","pKaH1",2.4,20,"I=0.1(KCl), concentration constants","E3bg","Uncertain","S40",,,"3-Azapeentanedioic acid, 3-(3,3-dimethylbutyl)-","['chemaxon_nickname1', 'manual_only_one']",2,"Iminodiacetic acid, N-(3,3-dimethylbutyl)","serjeant",,"AH",, +"serjeant5250","CC(C)(C)CCN(CC(=O)O)CC(=O)O","InChI=1S/C10H19NO4/c1-10(2,3)4-5-11(6-8(12)13)7-9(14)15/h4-7H2,1-3H3,(H,12,13)(H,14,15)","pKa1",10.24,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","S40",,,"3-Azapeentanedioic acid, 3-(3,3-dimethylbutyl)-","['chemaxon_nickname1', 'manual_only_one']",2,"Iminodiacetic acid, N-(3,3-dimethylbutyl)","serjeant",,"A","20 (assumed)", +"serjeant5251","CC[N+]1(CC)CCCCC1C(=O)O","InChI=1S/C10H19NO2/c1-3-11(4-2)8-6-5-7-9(11)10(12)13/h9H,3-8H2,1-2H3/p+1","pKa1",2.08,20,"(cation) C=0.004","E3bg","Approximate","C3",,,"2-Piperidinecarboxylic acid, N,N-diethyl-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant5252","CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C10H20N2O4/c1-2-3-4-5-6-7-8-9-10(11(13)14)12(15)16/h10H,2-9H2,1H3","pKa1",5.55,5,"C=0.005-0.015, mixed constant","O5","Uncertain","N38, N39","Thermodynamic quantities are derived from the results",,"decane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5252","CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C10H20N2O4/c1-2-3-4-5-6-7-8-9-10(11(13)14)12(15)16/h10H,2-9H2,1H3","pKa1",5.48,20,"C=0.005-0.015, mixed constant","O5","Uncertain","N38, N39","Thermodynamic quantities are derived from the results",,"decane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5252","CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C10H20N2O4/c1-2-3-4-5-6-7-8-9-10(11(13)14)12(15)16/h10H,2-9H2,1H3","pKa1",5.36,40,"C=0.005-0.015, mixed constant","O5","Uncertain","N38, N39","Thermodynamic quantities are derived from the results",,"decane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5252","CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C10H20N2O4/c1-2-3-4-5-6-7-8-9-10(11(13)14)12(15)16/h10H,2-9H2,1H3","pKa1",5.24,60,"C=0.005-0.015, mixed constant","O5","Uncertain","N38, N39","Thermodynamic quantities are derived from the results",,"decane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5253","CCCCCCCCCC(=O)NO","InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-8-9-10(12)11-13/h13H,2-9H2,1H3,(H,11,12)","pKa1",9.66,,,,,"V12",,,"Decanohydroxamic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5254","O=C(CCCCCCCCCO)NO","InChI=1S/C10H21NO3/c12-9-7-5-3-1-2-4-6-8-10(13)11-14/h12,14H,1-9H2,(H,11,13)","pKa1",9.26,30.5,,,"Uncertain","E17",,,"decanohydroxamic acid, 10-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","30.5?", +"serjeant5255","NC(=O)NCCCCCCCCC(=O)NO","InChI=1S/C10H21N3O3/c11-10(15)12-8-6-4-2-1-3-5-7-9(14)13-16/h16H,1-8H2,(H,13,14)(H3,11,12,15)","pKa1",9.49,20.5,,,"Uncertain","E17",,,"Nonanohydroxamic acid, 9-ureido-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","20.5?", +"serjeant5256","CCCCOP(=O)(CC(=O)O)OCCCC","InChI=1S/C10H21O5P/c1-3-5-7-14-16(13,9-10(11)12)15-8-6-4-2/h3-9H2,1-2H3,(H,11,12)","pKa1",3.58,25,"C=0.01, mixed constant","E3bg","Uncertain","M52",,,"acetic acid, 2-dibutoxyphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5257","OCCN(CCO)CCN(CCO)CCO","InChI=1S/C10H24N2O4/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16/h13-16H,1-10H2","pKaH2",4.37,25,"I=0.1(NaClO4)","E3bg","Approximate","R42",,,"3,6-Diazaoctane-1,8-diol, 3,6-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"(2,2',2"",2""'-Ethylenedinitrilo)tetraethanol","serjeant",,"AH",, +"serjeant5257","OCCN(CCO)CCN(CCO)CCO","InChI=1S/C10H24N2O4/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16/h13-16H,1-10H2","pKaH1",8.38,25,"I=0.1(NaClO4)","E3bg","Approximate","R42",,,"3,6-Diazaoctane-1,8-diol, 3,6-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"(2,2',2"",2""'-Ethylenedinitrilo)tetraethanol","serjeant",,"AH",, +"serjeant5257","OCCN(CCO)CCN(CCO)CCO","InChI=1S/C10H24N2O4/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16/h13-16H,1-10H2","pKaH2",4.45,25,"I=0.5(KNO3)","E3bg","Approximate","P17",,,"3,6-Diazaoctane-1,8-diol, 3,6-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"(2,2',2"",2""'-Ethylenedinitrilo)tetraethanol","serjeant",,"AH",, +"serjeant5257","OCCN(CCO)CCN(CCO)CCO","InChI=1S/C10H24N2O4/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16/h13-16H,1-10H2","pKaH1",8.45,25,"I=0.5(KNO3)","E3bg","Approximate","P17",,,"3,6-Diazaoctane-1,8-diol, 3,6-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"(2,2',2"",2""'-Ethylenedinitrilo)tetraethanol","serjeant",,"AH",, +"serjeant5258","O=P(O)(O)CCCCCCCCCCP(=O)(O)O","InChI=1S/C10H24O6P2/c11-17(12,13)9-7-5-3-1-2-4-6-8-10-18(14,15)16/h1-10H2,(H2,11,12,13)(H2,14,15,16)","pKa1",2.1,,"Average of values at 25, 37, 50 deg","E3bg","Very uncertain","I6",,,"Decane-1,10-diphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5258","O=P(O)(O)CCCCCCCCCCP(=O)(O)O","InChI=1S/C10H24O6P2/c11-17(12,13)9-7-5-3-1-2-4-6-8-10-18(14,15)16/h1-10H2,(H2,11,12,13)(H2,14,15,16)","pKa2",3.27,,"Extrapolated from values at I=0.1-1.0(N(CH3)4Br)","E3bg","Uncertain","I6",,,"Decane-1,10-diphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5258","O=P(O)(O)CCCCCCCCCCP(=O)(O)O","InChI=1S/C10H24O6P2/c11-17(12,13)9-7-5-3-1-2-4-6-8-10-18(14,15)16/h1-10H2,(H2,11,12,13)(H2,14,15,16)","pKa3",7.93,,"Extrapolated from values at I=0.1-1.0(N(CH3)4Br)","E3bg","Uncertain","I6",,,"Decane-1,10-diphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5258","O=P(O)(O)CCCCCCCCCCP(=O)(O)O","InChI=1S/C10H24O6P2/c11-17(12,13)9-7-5-3-1-2-4-6-8-10-18(14,15)16/h1-10H2,(H2,11,12,13)(H2,14,15,16)","pKa4",8.94,,"Extrapolated from values at I=0.1-1.0(N(CH3)4Br)","E3bg","Uncertain","I6",,,"Decane-1,10-diphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5259","O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(Cl)c(O)c2c(O)c1Cl","InChI=1S/C10H6Cl2O8S2/c11-7-4(21(15,16)17)1-3-2-5(22(18,19)20)8(12)10(14)6(3)9(7)13/h1-2,13-14H,(H,15,16,17)(H,18,19,20)","pKa3",3.12,20,"C=0.00005, mixed constant","O5","Uncertain","B34",,,"2,7-Naphthalenedisulfonic acid, 3,6-dichloro-4,5-dihydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5260","O=C1NC(=S)SC1=Cc1ccccc1","InChI=1S/C10H7NOS2/c12-9-8(14-10(13)11-9)6-7-4-2-1-3-5-7/h1-6H,(H,11,12,13)","pKa1",7.58,20,"I=0.1(NaClO4)","DIS","Uncertain","N17",,,"thiazolidin-4-one, 5-benzylidene-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5261","O=C1C(=NO)C=C(S(=O)(=O)O)c2ccccc21","InChI=1S/C10H7NO5S/c12-10-7-4-2-1-3-6(7)9(17(14,15)16)5-8(10)11-13/h1-5,13H,(H,14,15,16)","pKa2",6.5,25,,"E3bg",,"M28",,,"1-Naphthalenesulfonic acid, 3,4-dihydro-3-hydroxyimino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5262","O=Nc1ccc2c(S(=O)(=O)O)cccc2c1O","InChI=1S/C10H7NO5S/c12-10-7-2-1-3-9(17(14,15)16)6(7)4-5-8(10)11-13/h1-5,12H,(H,14,15,16)","pKa1",7.32,25,"I=0.007-1.9","E3bg, R4","Approximate","M35",,,"1-Naphthalenesulfonic acid, 5-hydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5263","O=Nc1ccc2cccc(S(=O)(=O)O)c2c1O","InChI=1S/C10H7NO5S/c12-10-7(11-13)5-4-6-2-1-3-8(9(6)10)17(14,15)16/h1-5,12H,(H,14,15,16)","pKa2",3.19,25,"I=0.1","E",,"M36",,,"1-Naphthalenesulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5263","O=Nc1ccc2cccc(S(=O)(=O)O)c2c1O","InChI=1S/C10H7NO5S/c12-10-7(11-13)5-4-6-2-1-3-8(9(6)10)17(14,15)16/h1-5,12H,(H,14,15,16)","pKa2",7.74,25,"I=0.1","E",,"M36",,,"1-Naphthalenesulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant5264","O=Nc1ccc2cc(S(=O)(=O)O)ccc2c1O","InChI=1S/C10H7NO5S/c12-10-8-3-2-7(17(14,15)16)5-6(8)1-4-9(10)11-13/h1-5,12H,(H,14,15,16)","pKa2",7.02,25,"I=0.1(KCl)","E",,"M38",,,"2-Naphthalenesulfonic acid, 5-hydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5265","O=Nc1c(O)ccc2cc(S(=O)(=O)O)ccc12","InChI=1S/C10H7NO5S/c12-9-4-1-6-5-7(17(14,15)16)2-3-8(6)10(9)11-13/h1-5,12H,(H,14,15,16)","pKa1",7.6,25,"I=0.007-0.5","E3bg, R4","Approximate","M35",,,"2-Naphthalenesulfonic acid, 6-hydroxy-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5266","O=Nc1c(O)ccc2ccc(S(=O)(=O)O)cc12","InChI=1S/C10H7NO5S/c12-9-4-2-6-1-3-7(17(14,15)16)5-8(6)10(9)11-13/h1-5,12H,(H,14,15,16)","pKa2",7.31,25,"I=0.1 (KCl)","E",,"M38",,,"2-Naphthalenesulfonic acid, 7-hydroxy-8-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5267","O=Nc1ccc2ccc(S(=O)(=O)O)cc2c1O","InChI=1S/C10H7NO5S/c12-10-8-5-7(17(14,15)16)3-1-6(8)2-4-9(10)11-13/h1-5,12H,(H,14,15,16)","pKa2",7.22,25,"I=0.01","E3bg","Approximate","M37",,,"2-Naphthalenesulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5267","O=Nc1ccc2ccc(S(=O)(=O)O)cc2c1O","InChI=1S/C10H7NO5S/c12-10-8-5-7(17(14,15)16)3-1-6(8)2-4-9(10)11-13/h1-5,12H,(H,14,15,16)","pKa2",6.97,25,"I=0.1, concentration constant","E3bg","Approximate","M37",,,"2-Naphthalenesulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5268","O=Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1O","InChI=1S/C10H7NO8S2/c12-10-6(11-13)4-8(21(17,18)19)5-2-1-3-7(9(5)10)20(14,15)16/h1-4,12H,(H,14,15,16)(H,17,18,19)","pKa3",7.32,25,"I=0.1","E",,"M36",,,"1,5-Naphthalenedisulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5268","O=Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1O","InChI=1S/C10H7NO8S2/c12-10-6(11-13)4-8(21(17,18)19)5-2-1-3-7(9(5)10)20(14,15)16/h1-4,12H,(H,14,15,16)(H,17,18,19)","pKa3",6.66,25,"I=0.1","E",,"M36",,,"1,5-Naphthalenedisulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant5269","O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2C1=NO","InChI=1S/C10H7NO8S2/c12-10-8(21(17,18)19)4-5-3-6(20(14,15)16)1-2-7(5)9(10)11-13/h1-4,13H,(H,14,15,16)(H,17,18,19)","pKa3",7.51,25,"C=0.0045","E3bg","Approximate","M27",,,"2,7-Naphthalenedisulfonic acid, 3,4-dihydro-4-hydroxyimino-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5269","O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2C1=NO","InChI=1S/C10H7NO8S2/c12-10-8(21(17,18)19)4-5-3-6(20(14,15)16)1-2-7(5)9(10)11-13/h1-4,13H,(H,14,15,16)(H,17,18,19)","pKa3",7.51,25,"C=0.0045","O5",,"M28",,,"2,7-Naphthalenedisulfonic acid, 3,4-dihydro-4-hydroxyimino-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5270","O=c1[nH]c(=S)[nH]c(O)c1-c1ccccc1","InChI=1S/C10H8N2O2S/c13-8-7(6-4-2-1-3-5-6)9(14)12-10(15)11-8/h1-5H,(H3,11,12,13,14,15)","pKa1",3.9,,"Conditions not stated","E3bg","Uncertain","M68",,,"pyrimidin-4(1H)-one, 2,3-dihydro-6-hydroxy-5-phenyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5271","O=c1[nH]c(=[Se])[nH]c(O)c1-c1ccccc1","InChI=1S/C10H8N2O2Se/c13-8-7(6-4-2-1-3-5-6)9(14)12-10(15)11-8/h1-5H,(H3,11,12,13,14,15)","pKa1",4.01,,"Conditions not stated","E3bg","Uncertain","M68",,,"pyrimidin-4(1H)-one, 2,3-dihydro-6-hydroxy-5-phenyl-2-selenoxo-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5272","CC1=NOC(=O)C1=NNc1ccccc1Cl","InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16-14-6)13-12-8-5-3-2-4-7(8)11/h2-5,12H,1H3","pKa1",6.5,20,"C=0.000002","O5","Uncertain","L16",,,"isoxazol-5-one, 4-(2-chlorophenyl)hydrazono-4,5-dihydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5273","CC1=NOC(=O)C1=NNc1cccc(Cl)c1","InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16-14-6)13-12-8-4-2-3-7(11)5-8/h2-5,12H,1H3","pKa1",6.6,20,"C=0.000002","O5","Uncertain","L16",,,"isoxazol-5-one, 4-(3-chlorophenyl)hydrazono-4,5-dihydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5274","CC1=NOC(=O)C1=NNc1ccc(Cl)cc1","InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16-14-6)13-12-8-4-2-7(11)3-5-8/h2-5,12H,1H3","pKa1",6.6,20,"C=0.000002","O5","Uncertain","L16",,,"isoxazol-5-one, 4-(4-chlorophenyl)hydrazono-4,5-dihydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5275","Cc1ccc(O)c(N=Nc2nccs2)c1","InChI=1S/C10H9N3OS/c1-7-2-3-9(14)8(6-7)12-13-10-11-4-5-15-10/h2-6,14H,1H3","pKa1",8.95,25,"Mixed constant","E3bg","Uncertain","N30",,,"phenol, 4-methyl-2-(2-thiazolylazo)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","25+0.5", +"serjeant5276","O=S(=O)(Nc1ncccn1)c1ccccc1","InChI=1S/C10H9N3O2S/c14-16(15,9-5-2-1-3-6-9)13-10-11-7-4-8-12-10/h1-8H,(H,11,12,13)","pK(SO2NH)",5.91,20,"C=0.0025, I=0.1(KCl), mixed constant","E3bg","Approximate","W34",,,"benzenesulfonamide, N-(2-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant5277","COc1ccc(N=Nc2nccs2)c(O)c1","InChI=1S/C10H9N3O2S/c1-15-7-2-3-8(9(14)6-7)12-13-10-11-4-5-16-10/h2-6,14H,1H3","pKa1",0.98,"not_stated","In aq. HClO4 solutions, Ho scale","O6","Uncertain","C56",,,"phenol, 5-methoxy-2-(2-thiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,"TAMR","serjeant",,"A",,"HClO4" +"serjeant5277","COc1ccc(N=Nc2nccs2)c(O)c1","InChI=1S/C10H9N3O2S/c1-15-7-2-3-8(9(14)6-7)12-13-10-11-4-5-16-10/h2-6,14H,1H3","pKa2(OH)",7.08,,"I=0.1(NaClO4), mixed constant","O5","Uncertain","S95","Value in mixed solvent is also given",,"phenol, 5-methoxy-2-(2-thiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,"TAMR","serjeant",,"A",, +"serjeant5278","COc1ccc(O)c(N=Nc2nccs2)c1","InChI=1S/C10H9N3O2S/c1-15-7-2-3-9(14)8(6-7)12-13-10-11-4-5-16-10/h2-6,14H,1H3","pKa1",-0.3,"not_stated","In aq. HClO4 solutions, Ho scale","O6","Uncertain","C56",,,"phenol, 4-methoxy-2-(2-thiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant5278","COc1ccc(O)c(N=Nc2nccs2)c1","InChI=1S/C10H9N3O2S/c1-15-7-2-3-9(14)8(6-7)12-13-10-11-4-5-16-10/h2-6,14H,1H3","pKa2(OH)",8.12,"not_stated","I=0.1(NaClO4), mixed constant","O5","Uncertain","S95","Value in mixed solvent is also given",,"phenol, 4-methoxy-2-(2-thiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5279","Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1","InChI=1S/C10H9NO4S/c1-6-2-3-7-9(16(13,14)15)5-4-8(12)10(7)11-6/h2-5,12H,1H3,(H,13,14,15)","pKa1",4.63,25,"C=0.002, I=0.5","E3bg","Approximate","T57","Thermodynamic quantities are also given",,"5-Quinolinesulfonic acid, 8-hydroxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5279","Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1","InChI=1S/C10H9NO4S/c1-6-2-3-7-9(16(13,14)15)5-4-8(12)10(7)11-6/h2-5,12H,1H3,(H,13,14,15)","pKa2",8.72,25,"C=0.002, I=0.5","E3bg","Approximate","T57","Thermodynamic quantities are also given",,"5-Quinolinesulfonic acid, 8-hydroxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5280","Nc1cc2c(O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O","InChI=1S/C10H9NO7S2/c11-8-4-7-5(2-10(8)20(16,17)18)1-6(3-9(7)12)19(13,14)15/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)","pKa3",2.49,25,"C=0.02, I=0.1(NaClO4), mixed constant","E3bg","Approximate","B11",,,"2,7-Naphthalenedisulfonic acid, 3-amino-5-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5280","Nc1cc2c(O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O","InChI=1S/C10H9NO7S2/c11-8-4-7-5(2-10(8)20(16,17)18)1-6(3-9(7)12)19(13,14)15/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)","pKa4",8.54,25,"C=0.02, I=0.1(NaClO4), mixed constant","E3bg","Uncertain","B11",,,"2,7-Naphthalenedisulfonic acid, 3-amino-5-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant5281","CC(=O)C(Cl)C(=O)Nc1ccccc1","InChI=1S/C10H10ClNO2/c1-7(13)9(11)10(14)12-8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,14)","pKa1",8.4,22,"5% v/v ethanol, mixed constant","O5/E3bg","Uncertain","H38",,,"butanamide, 2-chloro-3-oxo-N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"v/v ethanol" +"serjeant5282","Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1","InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)","pKa1(SO2NH)",6.35,20,"C=0.0025, I=0.1(KCl), mixed constant","E3bg","Approximate","W34",,,"benzenesulfonamide, 4-amino-N-(2-pyrimidinyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Sulfadiazin","serjeant",,"A",, +"serjeant5285","O=C(O)CN(CC(=O)O)CC(=O)c1cccs1","InChI=1S/C10H11NO5S/c12-7(8-2-1-3-17-8)4-11(5-9(13)14)6-10(15)16/h1-3H,4-6H2,(H,13,14)(H,15,16)","pKaH1",1.95,25,"I=0.1(KNO3)","E3bg","Uncertain","A64",,,"3-Azapentanedioic acid, 3-(2-thenoylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-thenoylmethyl)","serjeant",,"AH",, +"serjeant5285","O=C(O)CN(CC(=O)O)CC(=O)c1cccs1","InChI=1S/C10H11NO5S/c12-7(8-2-1-3-17-8)4-11(5-9(13)14)6-10(15)16/h1-3H,4-6H2,(H,13,14)(H,15,16)","pKa1",7.46,25,"I=0.1(KNO3)","E3bg","Approximate","A64",,,"3-Azapentanedioic acid, 3-(2-thenoylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-thenoylmethyl)","serjeant",,"A","25 (assumed)", +"serjeant5286","Cn1c(Cl)cc2c(c1=O)CCCC2","InChI=1S/C10H12ClNO/c1-12-9(11)6-7-4-2-3-5-8(7)10(12)13/h6H,2-5H2,1H3","pK(NH)",-0.97,20,"C=0.00005","O5","Uncertain","S74",,,"isoquinolin-1(2H)-one, 3-chloro-5,6,7,8-tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant5287","O=c1[nH]c(=S)[nH]c(O)c1C1=CCCCC1","InChI=1S/C10H12N2O2S/c13-8-7(6-4-2-1-3-5-6)9(14)12-10(15)11-8/h4H,1-3,5H2,(H3,11,12,13,14,15)","pKa1",7.11,28,"2% ethanol","O5","Uncertain","S14",,,"pyrimidin-4(1H)-one, 5-(1-cyclohexenyl)-2,3-dihydro-6-hydroxy-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5287","O=c1[nH]c(=S)[nH]c(O)c1C1=CCCCC1","InChI=1S/C10H12N2O2S/c13-8-7(6-4-2-1-3-5-6)9(14)12-10(15)11-8/h4H,1-3,5H2,(H3,11,12,13,14,15)","pKa2",">13",28,"2% ethanol","O5","Uncertain","S14",,,"pyrimidin-4(1H)-one, 5-(1-cyclohexenyl)-2,3-dihydro-6-hydroxy-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5289","Cc1cc2sc(C)cc2c(C)[nH+]1.[Cl-]","InChI=1S/C10H11NS.ClH/c1-6-4-10-9(8(3)11-6)5-7(2)12-10;/h4-5H,1-3H3;1H","pKa1",6.77,20,,"E3bg","Uncertain","D51",,,"thieno[3,2-c]pyridinium chloride, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5290","C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O","InChI=1S/C10H13BrN2O3/c1-5(2)10(4-6(3)11)7(14)12-9(16)13-8(10)15/h5H,3-4H2,1-2H3,(H2,12,13,14,15,16)","pKa1",7.72,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-bromoallyl)-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5291","O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O","InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa3",6.66,25,"Metallic cations replaced by tetrapropylammonium ion","E3bg","Approximate","P61","Thermodynamic quantities are given",,"Inosine-5'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5293","Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)[nH]c1=S","InChI=1S/C10H14N2O3S2/c1-5-3-12(10(17)11-9(5)16)8-2-6(14)7(4-13)15-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,16,17)/t6-,7+,8+/m0/s1","pKa1",7.7,,"Conditions not stated","O5","Uncertain","F1",,,"thymidine, 2,4-dithio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5294","Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)[nH]c1=O","InChI=1S/C10H14N2O4S/c1-5-3-12(10(17)11-9(5)15)8-2-6(14)7(4-13)16-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,17)/t6-,7+,8+/m0/s1","pKa1",8.7,,"Conditions not stated","O5","Uncertain","F1",,,"thymidine, 2-thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant5295","Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=S","InChI=1S/C10H14N2O4S2/c1-4-2-12(10(18)11-8(4)17)9-7(15)6(14)5(3-13)16-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,17,18)/t5-,6-,7-,9-/m1/s1","pKa1",7.7,,"Conditions not stated","O5","Uncertain","F1",,,"uridine, 5-methyl-2,4-dithio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5298","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa1",3.95,0.4,"Extrapolated to C=0, I=0.1(KNO3)","E3bg","Approximate","K24","Thermodynamic quantities are derived from the results",,"Adenosine-3'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5298","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa2",5.93,0.4,"Extrapolated to C=0, I=0.1(KNO3)","E3bg","Approximate","K24","Thermodynamic quantities are derived from the results",,"Adenosine-3'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5298","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa1",3.8,12,"Extrapolated to C=0, I=0.1(KNO3)","E3bg","Approximate","K24","Thermodynamic quantities are derived from the results",,"Adenosine-3'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5298","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa2",5.88,12,"Extrapolated to C=0, I=0.1(KNO3)","E3bg","Approximate","K24","Thermodynamic quantities are derived from the results",,"Adenosine-3'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5298","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa1",3.65,25,"Extrapolated to C=0, I=0.1(KNO3)","E3bg","Approximate","K24","Thermodynamic quantities are derived from the results",,"Adenosine-3'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5298","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa2",5.83,25,"Extrapolated to C=0, I=0.1(KNO3)","E3bg","Approximate","K24","Thermodynamic quantities are derived from the results",,"Adenosine-3'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5298","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa1",3.49,40,"Extrapolated to C=0, I=0.1(KNO3)","E3bg","Approximate","K24","Thermodynamic quantities are derived from the results",,"Adenosine-3'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5298","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa2",5.78,40,"Extrapolated to C=0, I=0.1(KNO3)","E3bg","Approximate","K24","Thermodynamic quantities are derived from the results",,"Adenosine-3'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5301","Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1","pKa3",6.66,25,"Metallic cations replaced by tetrapropylammonium ion","E3bg","Approximate","P61","Thermodynamic quantities are given",,"Guanosine-5'-(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5302","O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O","InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa4",7.18,25,"Metallic cations replaced by tetrapropylammonium ion","E3bg","Approximate","P61","Thermodynamic quantities are given",,"Inosine-5'-(trihydrogen diphosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5304","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa3",4.2,0.4,"I=0.1(KNO3), extrapolated to C=0","E3bg","Approximate","K24","Thermodynamic quantities are derived from the results",,"Adenosine-5'-(trihydrogen diphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ADP","serjeant",,"A",, +"serjeant5304","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa4",6.51,0.4,"I=0.1(KNO3), extrapolated to C=0","E3bg","Approximate","K24","Thermodynamic quantities are derived from the results",,"Adenosine-5'-(trihydrogen diphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ADP","serjeant",,"A",, +"serjeant5304","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa3",4.09,12,"I=0.1(KNO3), extrapolated to C=0","E3bg","Approximate","K24","Thermodynamic quantities are derived from the results",,"Adenosine-5'-(trihydrogen diphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ADP","serjeant",,"A",, +"serjeant5304","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa4",6.48,12,"I=0.1(KNO3), extrapolated to C=0","E3bg","Approximate","K24","Thermodynamic quantities are derived from the results",,"Adenosine-5'-(trihydrogen diphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ADP","serjeant",,"A",, +"serjeant5304","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa3",3.93,25,"I=0.1(KNO3), extrapolated to C=0","E3bg","Approximate","K24","Thermodynamic quantities are derived from the results",,"Adenosine-5'-(trihydrogen diphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ADP","serjeant",,"A",, +"serjeant5304","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa4",6.44,25,"I=0.1(KNO3), extrapolated to C=0","E3bg","Approximate","K24","Thermodynamic quantities are derived from the results",,"Adenosine-5'-(trihydrogen diphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ADP","serjeant",,"A",, +"serjeant5304","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa3",3.73,40,"I=0.1(KNO3), extrapolated to C=0","E3bg","Approximate","K24","Thermodynamic quantities are derived from the results",,"Adenosine-5'-(trihydrogen diphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ADP","serjeant",,"A",, +"serjeant5304","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa4",6.41,40,"I=0.1(KNO3), extrapolated to C=0","E3bg","Approximate","K24","Thermodynamic quantities are derived from the results",,"Adenosine-5'-(trihydrogen diphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ADP","serjeant",,"A",, +"serjeant5304","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa3",3.99,20,"I=0.1 (KCl)","E3bg","Approximate","S37",,,"Adenosine-5'-(trihydrogen diphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ADP","serjeant",,"A",, +"serjeant5304","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa4",6.35,20,"I=0.1 (KCl)","E3bg","Approximate","S37",,,"Adenosine-5'-(trihydrogen diphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ADP","serjeant",,"A",, +"serjeant5304","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa3",4.1,20,"I=0.1(NaClO4)","E3bg","Approximate","S24",,,"Adenosine-5'-(trihydrogen diphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ADP","serjeant",,"A",, +"serjeant5304","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa4",7.2,25,"Metallic cations replaced by tetrapropylammonium ion","E3bg","Approximate","P61, P62","Thermodynamic quantities are also given",,"Adenosine-5'-(trihydrogen diphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ADP","serjeant",,"A",, +"serjeant5304","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa4",7.24,37,"Metallic cations replaced by tetrapropylammonium ion","E3bg","Approximate","P61, P62","Thermodynamic quantities are also given",,"Adenosine-5'-(trihydrogen diphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ADP","serjeant",,"A",, +"serjeant5305","Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1","pKa4",7.19,25,"Metallic cations replaced by tetrapropylammonium ion +Thermodynamic quantitites are given","E3bg","Approximate","P6",,,"Guanosine-5'-(trihydrogen diphosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5306","O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa5",7.68,25,"Metallic cations replaced by tetrapropylammoniur ion","E3bg","Approximate","P61","Thermodynamic quantities are given",,"Inosine-5'-(tetrahydrogen triphosphate)","['manual_inconsistent']",1,"ITP","serjeant",,"A",, +"serjeant5306","O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa6",9.5,25,"C=0.0004","O5","Uncertain","S71",,,"Inosine-5'-(tetrahydrogen triphosphate)","['manual_inconsistent']",1,"ITP","serjeant",,"A",, +"serjeant5306","O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa6",9,25,"I=0.1(NaClO4) +Formation of sodium complexes is said to occur with NaClO4","O5","Uncertain","S71",,,"Inosine-5'-(tetrahydrogen triphosphate)","['manual_inconsistent']",1,"ITP","serjeant",,"A","25 (assumed)", +"serjeant5307","Cc1cc(O)ccc1[N+](C)(C)C.[I-]","InChI=1S/C10H15NO.HI/c1-8-7-9(12)5-6-10(8)11(2,3)4;/h5-7H,1-4H3;1H","pKa1",8.34,25,"I=0.01","E3ag","Uncertain","O2",,,"phenol, 3-methyl-4-trimethylammonio-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","25+1", +"serjeant5308","Cc1ccc(O)cc1[N+](C)(C)C.[I-]","InChI=1S/C10H15NO.HI/c1-8-5-6-9(12)7-10(8)11(2,3)4;/h5-7H,1-4H3;1H","pKa1",8.26,25,"I=0.01","E3ag","Uncertain","O2",,,"phenol, 4-methyl-3-trimethylammonio-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","25+1", +"serjeant5309","C[N+](C)(C)Cc1ccccc1O.[I-]","InChI=1S/C10H15NO.HI/c1-11(2,3)8-9-6-4-5-7-10(9)12;/h4-7H,8H2,1-3H3;1H","pKa1",8.74,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 2-(N,N,N-trimethylammonio)methyl-, iodide-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant5310","C[N+](C)(C)Cc1cccc(O)c1.[I-]","InChI=1S/C10H15NO.HI/c1-11(2,3)8-9-5-4-6-10(12)7-9;/h4-7H,8H2,1-3H3;1H","pKa1",8.89,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 3-(N,N,N-trimethylammonio)methyl-, iodide-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant5311","C[N+](C)(C)Cc1ccc(O)cc1.[I-]","InChI=1S/C10H15NO.HI/c1-11(2,3)8-9-4-6-10(12)7-5-9;/h4-7H,8H2,1-3H3;1H","pKa1",8.75,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 4-(N,N,N-trimethylammonio)methyl-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5312","C[N+](C)(C)c1cccc(O)c1O.[I-]","InChI=1S/C9H13NO2.HI/c1-10(2,3)7-5-4-6-8(11)9(7)12;/h4-6H,1-3H3,(H-,11,12);1H","pKa1",8.1,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"1,2-Benzenediol, 3-(N,N,N-trimethylammonio)-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5313","CCCCC1(CC)C(=O)NC(=S)NC1=O","InChI=1S/C10H16N2O2S/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)","pKa1",7.37,28,"2% ethanol","O5","Uncertain","S14",,,"pyrimidine-4,6(1H,5H)-dione, 5-butyl-5-ethyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5313","CCCCC1(CC)C(=O)NC(=S)NC1=O","InChI=1S/C10H16N2O2S/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)","pKa2",12.07,28,"2% ethanol","O5","Uncertain","S14",,,"pyrimidine-4,6(1H,5H)-dione, 5-butyl-5-ethyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5314","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa4",3.93,30,"I=0.1((C2H5)4NBr)","E3bg","Approximate","O27",,,"Adenosine-5'-(tetrahydrogen triphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ATP","serjeant",,"A",, +"serjeant5314","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa5",6.97,30,"I=0.1((C2H5)4NBr)","E3bg","Approximate","O27",,,"Adenosine-5'-(tetrahydrogen triphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ATP","serjeant",,"A",, +"serjeant5314","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa4",4.27,0.4,"I=0.1(KNO3), mixed constants","E3bg","Approximate","K23","Thermodynamic quantities are derived from the results",,"Adenosine-5'-(tetrahydrogen triphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ATP","serjeant",,"A",, +"serjeant5314","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa5",6.56,0.4,"I=0.1(KNO3), mixed constants","E3bg","Approximate","K23","Thermodynamic quantities are derived from the results",,"Adenosine-5'-(tetrahydrogen triphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ATP","serjeant",,"A",, +"serjeant5314","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa4",4.14,12,"I=0.1(KNO3), mixed constants","E3bg","Approximate","K23","Thermodynamic quantities are derived from the results",,"Adenosine-5'-(tetrahydrogen triphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ATP","serjeant",,"A",, +"serjeant5314","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa5",6.54,12,"I=0.1(KNO3), mixed constants","E3bg","Approximate","K23","Thermodynamic quantities are derived from the results",,"Adenosine-5'-(tetrahydrogen triphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ATP","serjeant",,"A",, +"serjeant5314","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa4",4.06,25,"I=0.1(KNO3), mixed constants","E3bg","Approximate","K23","Thermodynamic quantities are derived from the results",,"Adenosine-5'-(tetrahydrogen triphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ATP","serjeant",,"A",, +"serjeant5314","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa5",6.53,25,"I=0.1(KNO3), mixed constants","E3bg","Approximate","K23","Thermodynamic quantities are derived from the results",,"Adenosine-5'-(tetrahydrogen triphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ATP","serjeant",,"A",, +"serjeant5314","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa4",3.87,40,"I=0.1(KNO3), mixed constants","E3bg","Approximate","K23","Thermodynamic quantities are derived from the results",,"Adenosine-5'-(tetrahydrogen triphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ATP","serjeant",,"A",, +"serjeant5314","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa5",6.52,40,"I=0.1(KNO3), mixed constants","E3bg","Approximate","K23","Thermodynamic quantities are derived from the results",,"Adenosine-5'-(tetrahydrogen triphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ATP","serjeant",,"A",, +"serjeant5314","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa4",4.05,20,"I=0.1 (KCl)","E3bg","Approximate","S37",,,"Adenosine-5'-(tetrahydrogen triphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ATP","serjeant",,"A",, +"serjeant5314","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa5",6.5,20,"I=0.1 (KCl)","E3bg","Approximate","S37",,,"Adenosine-5'-(tetrahydrogen triphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ATP","serjeant",,"A",, +"serjeant5314","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa5",7.68,25,"Metallic cations replaced by tetrapropylammonium ion","E3bg","Approximate","P61, P62","Thermodynamic quantities are also given",,"Adenosine-5'-(tetrahydrogen triphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ATP","serjeant",,"A",, +"serjeant5314","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa5",7.73,37,"Metallic cations replaced by tetrapropylammonium ion","E3bg","Approximate","P61, P62","Thermodynamic quantities are also given",,"Adenosine-5'-(tetrahydrogen triphosphate)","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"ATP","serjeant",,"A",, +"serjeant5315","Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1","pKa5",7.65,25,"Metallic cations repalced by tetrapropylammonium ion","E3bg","Approximate","P61","Thermodynamic quantities are also given",,"Guanosine-5'-(tetrahydrogen triphosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5315","Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1","pKa6",10.1,25,"C=0.0004","O5","Uncertain","S71",,,"Guanosine-5'-(tetrahydrogen triphosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5315","Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1","InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1","pKa6",9.5,25,"I=0.1(NaClO4) +Formation, of sodium complexes is said to occur with NaClO4","O5","Uncertain","S71",,,"Guanosine-5'-(tetrahydrogen triphosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","25 (assumed)", +"serjeant5316","Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O","InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1","pKa1",10.7,25,"C=0.0004","O5","Uncertain","S71",,,"Thymidine-5'-(tetrahydrogen triphosphate)","['manual_inconsistent']",1,"TTP","serjeant",,"A",, +"serjeant5316","Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O","InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1","pKa1",10.1,25,"I=0.1(NaClO4) +Formation, of sodium complexes is said to occur with NaClO4","O5","Uncertain","S71",,,"Thymidine-5'-(tetrahydrogen triphosphate)","['manual_inconsistent']",1,"TTP","serjeant",,"A","25 (assumed)", +"serjeant5317","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa5",4.09,20,"I=0.1(KCl)","E3bg","Approximate","S37",,,"Adenosine-5'-(pentahydrogen tetraphosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5317","Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","pKa6",6.79,20,"I=0.1(KCl)","E3bg","Approximate","S37",,,"Adenosine-5'-(pentahydrogen tetraphosphate)","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5319","CC[N+](C)(CC)CCC(=NO)C(C)=O.[I-]","InChI=1S/C10H20N2O2.HI/c1-5-12(4,6-2)8-7-10(11-14)9(3)13;/h5-8H2,1-4H3;1H","pKa1",8.6,30,"C=0.01, I=0.1(KCl), mixed constant","E3bg","Approximate","E18",,,"N,N-Diethyl-N-methyl 3-hydroxyimino-4-oxopentylammonium iodide","['OPSIN_name1', 'chemaxon_name1']",2,"2-Pentanone, 5-N,N,N-diethylmethylammonio-3-hydroxyimino-, iodide","serjeant",,"A",, +"serjeant5321","NCCCCCCCCCCP(=O)(O)O","InChI=1S/C10H24NO3P/c11-9-7-5-3-1-2-4-6-8-10-15(12,13)14/h1-11H2,(H2,12,13,14)","pKa1",8,"not_stated","C=0.02","E3bg","Uncertain","C38",,,"decylphosphonic acid, 10-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5321","NCCCCCCCCCCP(=O)(O)O","InChI=1S/C10H24NO3P/c11-9-7-5-3-1-2-4-6-8-10-15(12,13)14/h1-11H2,(H2,12,13,14)","pKa2",11.25,"not_stated","C=0.02","E3bg","Uncertain","C38",,,"decylphosphonic acid, 10-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5322","CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O","InChI=1S/C10H26N2O7P2/c1-9(2,20(13,14)15)11-5-7-19-8-6-12-10(3,4)21(16,17)18/h11-12H,5-8H2,1-4H3,(H2,13,14,15)(H2,16,17,18)","pK(POH)",5.16,25,"C=0.001, I=0.1(KCl), concentration constants","E3bg","Uncertain","D70",,,"6-Oxa-3,9-diazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant5322","CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O","InChI=1S/C10H26N2O7P2/c1-9(2,20(13,14)15)11-5-7-19-8-6-12-10(3,4)21(16,17)18/h11-12H,5-8H2,1-4H3,(H2,13,14,15)(H2,16,17,18)","pK(POH)",6.45,25,"C=0.001, I=0.1(KCl), concentration constants","E3bg","Uncertain","D70",,,"6-Oxa-3,9-diazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant5322","CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O","InChI=1S/C10H26N2O7P2/c1-9(2,20(13,14)15)11-5-7-19-8-6-12-10(3,4)21(16,17)18/h11-12H,5-8H2,1-4H3,(H2,13,14,15)(H2,16,17,18)","pK(NH+)",10.67,25,"C=0.001, I=0.1(KCl), concentration constants","E3bg","Uncertain","D70",,,"6-Oxa-3,9-diazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant5322","CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O","InChI=1S/C10H26N2O7P2/c1-9(2,20(13,14)15)11-5-7-19-8-6-12-10(3,4)21(16,17)18/h11-12H,5-8H2,1-4H3,(H2,13,14,15)(H2,16,17,18)","pK(NH+)",11.61,25,"C=0.001, I=0.1(KCl), concentration constants","E3bg","Uncertain","D70",,,"6-Oxa-3,9-diazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant5324","CCOP(=O)(NS(=O)(=O)c1ccccc1)OCC","InChI=1S/C10H16NO5PS/c1-3-15-17(12,16-4-2)11-18(13,14)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,11,12)","pKa1",2.08,20,"C=0.005, 7% ethanol, mixed constant","E3bg","Uncertain","G19",,,"diethylphosphoramidate, N-phenylsulfonyl-","['manual_no_smiles']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant5327","O=C(O)c1ccc2cccccc1-2","InChI=1S/C11H8O2/c12-11(13)10-7-6-8-4-2-1-3-5-9(8)10/h1-7H,(H,12,13)","pKa1",5.5,25,"C<0.00017","E3c & O5","Uncertain","L64",,,"1-Azulenecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5328","O=Cc1ccc(O)c2ccccc12","InChI=1S/C11H8O2/c12-7-8-5-6-11(13)10-4-2-1-3-9(8)10/h1-7,13H","pKa1",6.53,25,,"O5","Approximate","C79",,,"1-Naphthocarbaldehyde, 4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5329","O=C(O)c1cccc2ccccc12","InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)","pKa1",3.597,25,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"1-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5329","O=C(O)c1cccc2ccccc12","InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)","pKa1",3.64,25,,"O5","Uncertain","C79",,,"1-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5329","O=C(O)c1cccc2ccccc12","InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)","pKa1",3.73,25,,"O5","Uncertain","W12",,,"1-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5329","O=C(O)c1cccc2ccccc12","InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)","pKa1",4.27,25,,"O5","Uncertain","W12",,,"1-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant5329","O=C(O)c1cccc2ccccc12","InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)","pKa1",3.7,,,"O5","Uncertain","J2",,,"1-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5329","O=C(O)c1cccc2ccccc12","InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)","pKa1","10-12",,"First excited singlet state","FLU/O5","Uncertain","J2",,,"1-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5329","O=C(O)c1cccc2ccccc12","InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)","pKa1",3.8,,"Lowest triplet state","Flash photolysis","Uncertain","J2",,,"1-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5329","O=C(O)c1cccc2ccccc12","InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)","pKa1",4.6,,"Lowest triplet state","Phosphorescence","Uncertain","J2",,,"1-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5329","O=C(O)c1cccc2ccccc12","InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)","pKa1",3.542,15,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"1-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5329","O=C(O)c1cccc2ccccc12","InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)","pKa1",3.55,20,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"1-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5329","O=C(O)c1cccc2ccccc12","InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)","pKa1",3.628,30,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"1-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5329","O=C(O)c1cccc2ccccc12","InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)","pKa1",3.662,35,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"1-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5329","O=C(O)c1cccc2ccccc12","InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)","pKa1",3.673,40,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"1-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5330","O=C(O)c1ccc2ccccc2c1","InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)","pKa1",4.141,25,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"2-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5330","O=C(O)c1ccc2ccccc2c1","InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)","pKa1",4.21,25,,"O5","Uncertain","W12",,,"2-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5330","O=C(O)c1ccc2ccccc2c1","InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)","pKa1",4.68,25,,"O5","Uncertain","W12",,,"2-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant5330","O=C(O)c1ccc2ccccc2c1","InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)","pKa1",4.2,,,"O5","Uncertain","J2",,,"2-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5330","O=C(O)c1ccc2ccccc2c1","InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)","pKa1","10-12",,"First excited singlet state","FLU/O5","Uncertain","J2",,,"2-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5330","O=C(O)c1ccc2ccccc2c1","InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)","pKa1",4,,"Lowest triplet state","Flash photolysis","Uncertain","J2",,,"2-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5330","O=C(O)c1ccc2ccccc2c1","InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)","pKa1",4.2,,"Lowest triplet state","Phosphorescence","Uncertain","J2",,,"2-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5330","O=C(O)c1ccc2ccccc2c1","InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)","pKa1",4.196,15,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"2-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5330","O=C(O)c1ccc2ccccc2c1","InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)","pKa1",1.166,20,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"2-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5330","O=C(O)c1ccc2ccccc2c1","InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)","pKa1",4.149,30,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"2-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5330","O=C(O)c1ccc2ccccc2c1","InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)","pKa1",4.098,35,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"2-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5330","O=C(O)c1ccc2ccccc2c1","InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)","pKa1",4.056,40,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"2-Naphthoic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5331","CC(=O)C1C(=O)c2ccccc2C1=O","InChI=1S/C11H8O3/c1-6(12)9-10(13)7-4-2-3-5-8(7)11(9)14/h2-5,9H,1H3","pKa1",2.9,18,"1% ethanol, mixed constant","O5 or E3d","Uncertain","W25",,,"1,3-Indandione, 2-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","18+2","1% ethanol" +"serjeant5332","O=C(O)c1cc(O)cc2ccccc12","InChI=1S/C11H8O3/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6,12H,(H,13,14)","pKa1",3.69,25,"C=0.001","E3bg","Approximate","B155",,,"1-Naphthoic acid, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5332","O=C(O)c1cc(O)cc2ccccc12","InChI=1S/C11H8O3/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6,12H,(H,13,14)","pKa2",9.78,25,"C=0.001","E3bg","Approximate","B155",,,"1-Naphthoic acid, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5333","O=C(O)c1cc2ccccc2cc1O","InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)","pKa1",2.79,25,"C=0.0001","O5","Approximate","M31",," Other values in G58","2-Naphthoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5333","O=C(O)c1cc2ccccc2cc1O","InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)","pKa2",12.84,25,"C=0.0001","O5","Approximate","M31",," Other values in G58","2-Naphthoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5333","O=C(O)c1cc2ccccc2cc1O","InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)","pKa1",2.71,25,"C=0.0001 to 0.0008","L1","Approximate","L1, B123",," Other values in G58","2-Naphthoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5334","O=C(O)c1cc(O)c2ccccc2c1","InChI=1S/C11H8O3/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-6,12H,(H,13,14)","pKa1",4.25,25,"C=0.001","E3bg","Approximate","B155",,,"2-Naphthoic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5334","O=C(O)c1cc(O)c2ccccc2c1","InChI=1S/C11H8O3/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-6,12H,(H,13,14)","pKa2",9.59,25,"C=0.001","E3bg","Approximate","B155",,,"2-Naphthoic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5335","CC(=O)c1c(O)c2ccccc2oc1=O","InChI=1S/C11H8O4/c1-6(12)9-10(13)7-4-2-3-5-8(7)15-11(9)14/h2-5,13H,1H3","pKa1",4.26,25,"I=0.15, mixed constant",,,"A1a",,,"2H-Benzopyran-2-one, 3-acetyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5336","COc1ccc(-c2c(O)c(=O)c2=O)cc1","InChI=1S/C11H8O4/c1-15-7-4-2-6(3-5-7)8-9(12)11(14)10(8)13/h2-5,12H,1H3","pKa1",2.05,20,,"E3bg","Uncertain","B126",,,"cyclobutenedione, 3-hydroxy-4-(p-methoxyphenyl)-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5338","Cc1ccc(O)c2ccccc12","InChI=1S/C11H10O/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h2-7,12H,1H3","pKa1",9.64,25,,"O5","Approximate","C79",,,"1-Naphthol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5339","C#CC#CC=C=CC(O)CCC(=O)O","InChI=1S/C11H10O3/c1-2-3-4-5-6-7-10(12)8-9-11(13)14/h1,5,7,10,12H,8-9H2,(H,13,14)","pKa1",4.8,,"Conditions not stated","O5(?)","Uncertain","B169a",,,"undeca-5,6-diene-8,10-diynoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Nemotinic acid","serjeant",,"A",, +"serjeant5340","C#CC#CC#CCC(O)CCC(=O)O","InChI=1S/C11H10O3/c1-2-3-4-5-6-7-10(12)8-9-11(13)14/h1,10,12H,7-9H2,(H,13,14)","pKa1",4.75,,"(-) Conditions not stated","O5(?)","Uncertain","B169b",,,"undeca-6,8,10-triynoic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Isonemotinic acid","serjeant",,"A",, +"serjeant5341a","C1(=CC=CC=C1)[C@]1([C@@H](C1)C(=O)O)C(=O)O","InChI=1S/C11H10O4/c12-9(13)8-6-11(8,10(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-,11+/m0/s1","pKa1",3.48,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5341a","C1(=CC=CC=C1)[C@]1([C@@H](C1)C(=O)O)C(=O)O","InChI=1S/C11H10O4/c12-9(13)8-6-11(8,10(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-,11+/m0/s1","pKa2",6.08,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5341b","C1(=CC=CC=C1)[C@@]1([C@@H](C1)C(=O)O)C(=O)O","InChI=1S/C11H10O4/c12-9(13)8-6-11(8,10(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-,11-/m0/s1","pKa1",3.72,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5341b","C1(=CC=CC=C1)[C@@]1([C@@H](C1)C(=O)O)C(=O)O","InChI=1S/C11H10O4/c12-9(13)8-6-11(8,10(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-,11-/m0/s1","pKa2",5.14,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5342","CCc1oc2cccc(O)c2c1C","InChI=1S/C11H12O2/c1-3-9-7(2)11-8(12)5-4-6-10(11)13-9/h4-6,12H,3H2,1-2H3","pKa1",9.89,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]furan-4-ol, 2-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5343","CCc1ccc(O)c2cc(C)oc12","InChI=1S/C11H12O2/c1-3-8-4-5-10(12)9-6-7(2)13-11(8)9/h4-6,12H,3H2,1-2H3","pKa1",9.61,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]furan-4-ol, 7-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5344","Cc1oc2c(O)ccc(C)c2c1C","InChI=1S/C11H12O2/c1-6-4-5-9(12)11-10(6)7(2)8(3)13-11/h4-5,12H,1-3H3","pKa1",9.37,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]furan-7-ol, 2,3,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5345","Cc1cc(O)c2oc(C)c(C)c2c1","InChI=1S/C11H12O2/c1-6-4-9-7(2)8(3)13-11(9)10(12)5-6/h4-5,12H,1-3H3","pKa1",9.11,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]furan-7-ol, 2,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5346","O=C(O)c1ccc(C2CCC2)cc1","InChI=1S/C11H12O2/c12-11(13)10-6-4-9(5-7-10)8-2-1-3-8/h4-8H,1-3H2,(H,12,13)","pKa1",4.35,20,"Mixed constant","O5","Uncertain","S62,S61",,,"benzoic acid, 4-cyclobutyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5347","CC(=O)C(C)C(=O)c1ccccc1","InChI=1S/C11H12O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-8H,1-2H3","pKa1",11.13,20,"C=0.01","E3bg/O5","Approximate","R52",,,"1,3-Butanedione, 2-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5348","Cc1ccc(C2CC2C(=O)O)cc1","InChI=1S/C11H12O2/c1-7-2-4-8(5-3-7)9-6-10(9)11(12)13/h2-5,9-10H,6H2,1H3,(H,12,13)","pKa1",4.6,25,"C=0.0008","E3bg","Approximate","T55",,,"cyclopropanecarboxylic acid, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5349","CC(=O)C(C(C)=O)c1ccccc1","InChI=1S/C11H12O2/c1-8(12)11(9(2)13)10-6-4-3-5-7-10/h3-7,11H,1-2H3","pKa1",9.32,20,"C=0.01","E3bg/O5","Approximate","R52",,,"2,4-Pentanedione, 3-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5350","CCCC(=O)c1ccccc1C(=O)O","InChI=1S/C11H12O3/c1-2-5-10(12)8-6-3-4-7-9(8)11(13)14/h3-4,6-7H,2,5H2,1H3,(H,13,14)","pKa1",4.55,25,"I=0.5 +Intramolecular enolization occurs; said to be catalyzed by the carboxylate anion","E3bg","Uncertain","H18",,,"benzoic acid, 2-butyryl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5350","CCCC(=O)c1ccccc1C(=O)O","InChI=1S/C11H12O3/c1-2-5-10(12)8-6-3-4-7-9(8)11(13)14/h3-4,6-7H,2,5H2,1H3,(H,13,14)","pKa1",4.61,25,"I=0.5 +Intramolecular enolization occurs; said to be catalyzed by the carboxylate anion","O5","Uncertain","H18",,,"benzoic acid, 2-butyryl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant5350","CCCC(=O)c1ccccc1C(=O)O","InChI=1S/C11H12O3/c1-2-5-10(12)8-6-3-4-7-9(8)11(13)14/h3-4,6-7H,2,5H2,1H3,(H,13,14)","pKa1",4.23,25,"I=0.5","O5","Uncertain","H18",,,"benzoic acid, 2-butyryl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant5350","CCCC(=O)c1ccccc1C(=O)O","InChI=1S/C11H12O3/c1-2-5-10(12)8-6-3-4-7-9(8)11(13)14/h3-4,6-7H,2,5H2,1H3,(H,13,14)","pKa1",4.41,25,"I=0.5 +Intramolecular enolization occurs; said to be catalyzed by the carboxylate anion","KIN","Uncertain","H18",,,"benzoic acid, 2-butyryl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant5351","COc1ccc(C2CC2C(=O)O)cc1","InChI=1S/C11H12O3/c1-14-8-4-2-7(3-5-8)9-6-10(9)11(12)13/h2-5,9-10H,6H2,1H3,(H,12,13)","pKa1",4.62,25,"C=0.0008","E3bg","Approximate","T55",,,"cyclopropanecarboxylic acid, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5352","CCOC(=O)CC(=O)c1ccccc1","InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3","pKa1",10.53,20,,"O5","Approximate","E26",,,"Ethyl 3-oxo-3-phenylpropanoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5353","Cc1ccc(C)c(C=CC(=O)O)c1O","InChI=1S/C11H12O3/c1-7-3-4-8(2)11(14)9(7)5-6-10(12)13/h3-6,14H,1-2H3,(H,12,13)","pKa1",3.84,30,"I=1.0(LiCl), mixed constant","O5","Approximate","H37",,,"propenoic acid, 3-(2-hydroxy-3,6-dimethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5354","Cc1cc(C)c(C=CC(=O)O)c(O)c1","InChI=1S/C11H12O3/c1-7-5-8(2)9(10(12)6-7)3-4-11(13)14/h3-6,12H,1-2H3,(H,13,14)","pKa1",3.93,30,"I=1.0(LiCl), mixed constant","O5","Approximate","H36",,,"propenoic acid, 3-(2-hydroxy-4,6-dimethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5355","CC(CC(=O)O)(C(=O)O)c1ccccc1","InChI=1S/C11H12O4/c1-11(10(14)15,7-9(12)13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13)(H,14,15)","pKa1",3.58,20,,"E3bg","Approximate","F28",,,"butanedioic acid, 2-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5355","CC(CC(=O)O)(C(=O)O)c1ccccc1","InChI=1S/C11H12O4/c1-11(10(14)15,7-9(12)13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13)(H,14,15)","pKa2",6.38,20,,"E3bg","Approximate","F28",,,"butanedioic acid, 2-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5356","O=C(O)CC(CC(=O)O)c1ccccc1","InChI=1S/C11H12O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)","pKa1",4.28,25,"C=0.00125, mixed constant","E3bg, R3c","Approximate","B146",,,"pentanedioic acid, 3-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5356","O=C(O)CC(CC(=O)O)c1ccccc1","InChI=1S/C11H12O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)","pKa2",5.34,25,"C=0.00125, mixed constant","E3bg, R3c","Approximate","B146",,,"pentanedioic acid, 3-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5357","CCC(C(=O)O)(C(=O)O)c1ccccc1","InChI=1S/C11H12O4/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13)(H,14,15)","pKa2",7.12,25,"C=0.005, I=0.1","E3bg","Approximate","F47",,,"propanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5357","CCC(C(=O)O)(C(=O)O)c1ccccc1","InChI=1S/C11H12O4/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13)(H,14,15)","pKa2",7.16,33,"C=0.005, I=0.1","E3bg","Approximate","F47",,,"propanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5357","CCC(C(=O)O)(C(=O)O)c1ccccc1","InChI=1S/C11H12O4/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13)(H,14,15)","pKa1",1.9,25,"I=0.1, mixed constants","E3bg","Uncertain","M77",,,"propanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5357","CCC(C(=O)O)(C(=O)O)c1ccccc1","InChI=1S/C11H12O4/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13)(H,14,15)","pKa2",7.12,25,"I=0.1, mixed constants","E3bg","Approximate","M77",,,"propanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","25 (assumed)", +"serjeant5358b","COC1=C(C=CC=C1OC)/C=C/C(=O)O","InChI=1S/C11H12O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-7H,1-2H3,(H,12,13)/b7-6+","pKa1",4.37,25,"C=0.00001-0.0001, extrapolated to zero concentration","O5","Approximate","H54",,,"propenoic acid, 3-(2,3-dimethoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.2", +"serjeant5359b","COC1=C(C=CC(=C1)OC)/C=C/C(=O)O","InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)10(7-9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+","pKa1",4.8,25,"C=0.00001-0.0001, extrapolated to zero concentration","O5","Approximate","H54",,,"propenoic acid, 3-(2,4-dimethoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.2", +"serjeant5360b","COC=1C=C(C=CC1OC)/C=C/C(=O)O","InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+","pKa1",4.53,25,"C=0.00001-0.0001, extrapolated to zero concentration","O5","Approximate","H54",,,"propenoic acid, 3-(3,4-dimethoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.2", +"serjeant5361b","COC=1C=C(C=C(C1)OC)/C=C/C(=O)O","InChI=1S/C11H12O4/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2/h3-7H,1-2H3,(H,12,13)/b4-3+","pKa1",4.36,25,"C=0.00001-0.0001, extrapolated to zero concentration. Compound of low solubility","O5","Uncertain","H54",,,"propenoic acid, 3-(3,5-dimethoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.2", +"serjeant5362","CCOC(=O)c1cc(=O)c(O)c(C(=O)OCC)o1","InChI=1S/C11H12O7/c1-3-16-10(14)7-5-6(12)8(13)9(18-7)11(15)17-4-2/h5,13H,3-4H2,1-2H3","pKa1",4.85,25,"Mixed constant","E3bg","Uncertain","E9",,,"Diethyl 3-hydroxy-4-oxo-4H-pyran-2,6-dicarboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","room temp", +"serjeant5363","CC(C)(C)c1cccc(C(=O)O)c1","InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)","pKa1",4.204,25,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5363","CC(C)(C)c1cccc(C(=O)O)c1","InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)","pKa1",4.265,15,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5363","CC(C)(C)c1cccc(C(=O)O)c1","InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)","pKa1",6.23,20,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5363","CC(C)(C)c1cccc(C(=O)O)c1","InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)","pKa1",4.165,30,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5363","CC(C)(C)c1cccc(C(=O)O)c1","InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)","pKa1",4.144,35,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5363","CC(C)(C)c1cccc(C(=O)O)c1","InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)","pKa1",4.12,40,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5364","CC(C)(C)c1ccc(C(=O)O)cc1","InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)","pKa1",4.382,25,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5364","CC(C)(C)c1ccc(C(=O)O)cc1","InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)","pKa1",4.46,15,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5364","CC(C)(C)c1ccc(C(=O)O)cc1","InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)","pKa1",4.433,20,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5364","CC(C)(C)c1ccc(C(=O)O)cc1","InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)","pKa1",4.356,30,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5364","CC(C)(C)c1ccc(C(=O)O)cc1","InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)","pKa1",4.32,35,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5364","CC(C)(C)c1ccc(C(=O)O)cc1","InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)","pKa1",4.287,40,"C=0.0013","O5","Reliable","W37","Thermodynamic quantities are derived from the results",,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5365","Cc1cc(C)c(C)c(C(=O)O)c1C","InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)","pKa1",3.416,25,,"O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5365","Cc1cc(C)c(C)c(C(=O)O)c1C","InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)","pKa1",3.312,15,,"O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5365","Cc1cc(C)c(C)c(C(=O)O)c1C","InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)","pKa1",3.365,20,,"O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5365","Cc1cc(C)c(C)c(C(=O)O)c1C","InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)","pKa1",3.452,30,,"O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5365","Cc1cc(C)c(C)c(C(=O)O)c1C","InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)","pKa1",3.488,35,,"O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5365","Cc1cc(C)c(C)c(C(=O)O)c1C","InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)","pKa1",3.503,40,,"O5","Approximate","W38","Thermodynamic quantities are derived from the results",,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5366","CC(CCC(=O)O)c1ccccc1","InChI=1S/C11H14O2/c1-9(7-8-11(12)13)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)","pKa1",4.7,25,,"E3bg","Uncertain","C57",,,"pentanoic acid, 4-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5367","O=C(O)CCCCc1ccccc1","InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)","pKa1",4.88,20,"C=0.001, mixed constant","E3bg","Approximate","R55",,,"pentanoic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5368","CC(C)c1ccc(C(O)C(=O)O)cc1","InChI=1S/C11H14O3/c1-7(2)8-3-5-9(6-4-8)10(12)11(13)14/h3-7,10,12H,1-2H3,(H,13,14)","pKa1",3.64,25,"C=0.01, mixed constant","E3bg","Uncertain","K36",,,"acetic acid, 2-hydroxy-2-(4-isopropylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5369","CN(C)Cc1c[nH]c2ccccc12","InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3","pK(NH)",16,25,"In aq. KOH, H_ scale","O7","Very uncertain","Y3",,,"indole, 3-dimethylaminomethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Gramine","serjeant",,"other",,"KOH" +"serjeant5370","CCCCc1ccc(O)c(C)c1","InChI=1S/C11H16O/c1-3-4-5-10-6-7-11(12)9(2)8-10/h6-8,12H,3-5H2,1-2H3","pKa1",10.69,20,"Extrapolated value",,"Uncertain","D30",,,"phenol, 4-butyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5371","Cc1ccc(O)c(C(C)(C)C)c1","InChI=1S/C11H16O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h5-7,12H,1-4H3","pKa1",11.72,20,"Extrapolated value",,"Uncertain","D30",,,"phenol, 2-tert-butyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5372","Cc1cccc(C(C)(C)C)c1O","InChI=1S/C11H16O/c1-8-6-5-7-9(10(8)12)11(2,3)4/h5-7,12H,1-4H3","pKa1",10.96,20,,"O5","Approximate","D30",,,"phenol, 2-tert-butyl-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5373","Cc1cc(C(C)(C)C)ccc1O","InChI=1S/C11H16O/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3","pKa1",10.59,20,,"O5","Approximate","D30",,,"phenol, 4-tert-butyl-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5374","Cc1cc(C)c(C(C)C)cc1O","InChI=1S/C11H16O/c1-7(2)10-6-11(12)9(4)5-8(10)3/h5-7,12H,1-4H3","pKa1",10.76,20,"2% ethanol","O5","Approximate","D29",,,"phenol, 5-isopropyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5375","Cc1cc(C)c(O)c(C(C)C)c1","InChI=1S/C11H16O/c1-7(2)10-6-8(3)5-9(4)11(10)12/h5-7,12H,1-4H3","pKa1",11.18,20,"2% ethanol","O5","Approximate","D29",,,"phenol, 2-isopropyl-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5376","Cc1cc(C(C)C)cc(C)c1O","InChI=1S/C11H16O/c1-7(2)10-5-8(3)11(12)9(4)6-10/h5-7,12H,1-4H3","pKa1",10.9,20,"2% ethanol","O5","Approximate","D29",,,"phenol, 4-isopropyl-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5377","Cc1cc(O)c(C(C)C)cc1C","InChI=1S/C11H16O/c1-7(2)10-5-8(3)9(4)6-11(10)12/h5-7,12H,1-4H3","pKa1",10.79,20,,"O5","Approximate","D31",,,"phenol, 2-isopropyl-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5378","CCc1cc(C(C)C)ccc1O","InChI=1S/C11H16O/c1-4-9-7-10(8(2)3)5-6-11(9)12/h5-8,12H,4H2,1-3H3","pKa1",10.77,20,"2% ethanol","O5","Approximate","D29",,,"phenol, 2-ethyl 4-isopropyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5379","CCc1ccc(C(C)C)cc1O","InChI=1S/C11H16O/c1-4-9-5-6-10(8(2)3)7-11(9)12/h5-8,12H,4H2,1-3H3","pKa1",10.61,20,"2% ethanol","O5","Approximate","D29",,,"phenol, 2-ethyl 5-isopropyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5380","CCc1ccc(O)c(C(C)C)c1","InChI=1S/C11H16O/c1-4-9-5-6-11(12)10(7-9)8(2)3/h5-8,12H,4H2,1-3H3","pKa1",10.82,20,"2% ethanol","O5","Approximate","D29",,,"phenol, 4-ethyl 2-isopropyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5381","CC(C)(C)Cc1ccccc1O","InChI=1S/C11H16O/c1-11(2,3)8-9-6-4-5-7-10(9)12/h4-7,12H,8H2,1-3H3","pKa1",10.69,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 2-neopentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5383","CCC(C)C(=O)CC(=O)C(C)(C)C","InChI=1S/C11H20O2/c1-6-8(2)9(12)7-10(13)11(3,4)5/h8H,6-7H2,1-5H3","pKa1",11.77,25,"C=0.0001, I=0.01 (CH3)4NBr)","O5","Approximate","G64",,,"3,5-Heptanedione, 1,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5383","CCC(C)C(=O)CC(=O)C(C)(C)C","InChI=1S/C11H20O2/c1-6-8(2)9(12)7-10(13)11(3,4)5/h8H,6-7H2,1-5H3","pKa1",11.57,20,"C=0.00002, I=0.1(NaClO4)","O5","Approximate","K49",,,"3,5-Heptanedione, 1,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5384","CCC(C)C(=O)CCC(C)CC=O","InChI=1S/C11H20O2/c1-4-10(3)11(13)6-5-9(2)7-8-12/h8-10H,4-7H2,1-3H3","pKaH1",9.48,25,"C=0.00005, 0.5-1% ethanol +Apparent pK for keto-enol mixture","O5","Approximate","C5",,,"1,6-Nonanedione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",,"0.5-1% ethanol" +"serjeant5384","CCC(C)C(=O)CCC(C)CC=O","InChI=1S/C11H20O2/c1-4-10(3)11(13)6-5-9(2)7-8-12/h8-10H,4-7H2,1-3H3","pKaH(enol)",8.88,25,"Calculated using absorbance data","O5","Uncertain","C5",,,"1,6-Nonanedione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5384","CCC(C)C(=O)CCC(C)CC=O","InChI=1S/C11H20O2/c1-4-10(3)11(13)6-5-9(2)7-8-12/h8-10H,4-7H2,1-3H3","pKaH(keto)",9.36,25,"Calculated using absorbance data","O5","Uncertain","C5",,,"1,6-Nonanedione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5385","CC(C)C(CC(=O)O)(CC(=O)O)C(C)C","InChI=1S/C11H20O4/c1-7(2)11(8(3)4,5-9(12)13)6-10(14)15/h7-8H,5-6H2,1-4H3,(H,12,13)(H,14,15)","pKa1",3.63,25,"C=0.00125, mixed constants","E3bg","Approximate","B146",,,"pentanedioic acid, 3,3-diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5385","CC(C)C(CC(=O)O)(CC(=O)O)C(C)C","InChI=1S/C11H20O4/c1-7(2)11(8(3)4,5-9(12)13)6-10(14)15/h7-8H,5-6H2,1-4H3,(H,12,13)(H,14,15)","pKa2",7.68,25,"C=0.00125, mixed constants","E3bg","Approximate","B146",,,"pentanedioic acid, 3,3-diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5386","CCCC(CCC)(CC(=O)O)CC(=O)O","InChI=1S/C11H20O4/c1-3-5-11(6-4-2,7-9(12)13)8-10(14)15/h3-8H2,1-2H3,(H,12,13)(H,14,15)","pKa1",3.65,25,"C=0.00125, mixed constants","E3bg","Approximate","B146",,,"pentanedioic acid, 3,3-dipropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5386","CCCC(CCC)(CC(=O)O)CC(=O)O","InChI=1S/C11H20O4/c1-3-5-11(6-4-2,7-9(12)13)8-10(14)15/h3-8H2,1-2H3,(H,12,13)(H,14,15)","pKa2",7.48,25,"C=0.00125, mixed constants","E3bg","Approximate","B146",,,"pentanedioic acid, 3,3-dipropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5387","CCCCC(CCCC)(C(=O)O)C(=O)O","InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)","pKa1",1.89,25,"I=0.1(KNO3)","E3bg","Uncertain","P78",,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5387","CCCCC(CCCC)(C(=O)O)C(=O)O","InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)","pKa2",7.19,25,"I=0.1(KNO3), concentration constants is extrapolated value at C=0","E3bg","Approximate","P78",,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant5387","CCCCC(CCCC)(C(=O)O)C(=O)O","InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)","pKa1",2.01,25,"C=0.001, I=0.1(NaClO4), mixed constants","E3bg","Approximate","O23",,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5387","CCCCC(CCCC)(C(=O)O)C(=O)O","InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)","pKa2",7.21,25,"C=0.001, I=0.1(NaClO4), mixed constants","E3bg","Approximate","O23",,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5387","CCCCC(CCCC)(C(=O)O)C(=O)O","InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)","pKa2",7.36,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","M77",,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5387","CCCCC(CCCC)(C(=O)O)C(=O)O","InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)","pKa1",2.16,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","G23",,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5387","CCCCC(CCCC)(C(=O)O)C(=O)O","InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)","pKa2",7.7,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","G23",,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5387","CCCCC(CCCC)(C(=O)O)C(=O)O","InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)","pKa1",2.64,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","G23",,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant5387","CCCCC(CCCC)(C(=O)O)C(=O)O","InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)","pKa2",8.23,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","G23",,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant5388","N#Cc1cc(O)cc2ccccc12","InChI=1S/C11H7NO/c12-7-9-6-10(13)5-8-3-1-2-4-11(8)9/h1-6,13H","pKa1",8.41,25,"C=0.001","E3bg","Approximate","B155",,,"1-Naphthalenecarbonitrile, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5389","N#Cc1ccc(O)c2ccccc12","InChI=1S/C11H7NO/c12-7-8-5-6-11(13)10-4-2-1-3-9(8)10/h1-6,13H","pKa1",7.08,25,,"O5","Approximate","C79",,,"1-Naphthalenecarbonitrile, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5390","O=C(O)c1ccc(Cl)c2ccccc12","InChI=1S/C11H7ClO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,(H,13,14)","pKa1",3.36,25,,"O5","Uncertain","C79",,,"1-Naphthoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5391","O=C(O)c1ccc(Br)c2ccccc12","InChI=1S/C11H7BrO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,(H,13,14)","pKa1",3.37,25,,"O5","Uncertain","C79",,,"1-Naphthoic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5392","O=C(O)c1ccc(F)c2ccccc12","InChI=1S/C11H7FO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,(H,13,14)","pKa1",3.7,25,,"O5","Uncertain","C79",,,"1-Naphthoic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5393","O=C(O)c1cc([N+](=O)[O-])cc2ccccc12","InChI=1S/C11H7NO4/c13-11(14)10-6-8(12(15)16)5-7-3-1-2-4-9(7)10/h1-6H,(H,13,14)","pKa1",2.83,25,,"O5","Uncertain","C79",,,"1-Naphthoic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5394","O=C(O)c1ccc([N+](=O)[O-])c2ccccc12","InChI=1S/C11H7NO4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H,(H,13,14)","pKa1",2.8,25,,"O5","Uncertain","C79",,,"1-Naphthoic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5395","O=c1[nH]c2cc3ccccc3cc2[nH]1","InChI=1S/C11H8N2O/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h1-6H,(H2,12,13,14)","pKa1",11.62,20,"C=0.0000125 in 0.01N buffer","O5","Approximate","B127",,,"1H-Naphtho[2,3-d]imidazol-2(3H)-one","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5396","Nc1nc2[nH]nc(-c3ccccc3)nc-2c(=O)n1","InChI=1S/C11H8N6O/c12-11-14-9-7(10(18)15-11)13-8(16-17-9)6-4-2-1-3-5-6/h1-5H,(H3,12,14,15,17,18)","pKaH1",1,20,"I=0.01, mixed constant","O5","Approximate","B139",,,"pyrimidino[5,4-e]1,2,4-triazin-5(1H)-one, 7-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5396","Nc1nc2[nH]nc(-c3ccccc3)nc-2c(=O)n1","InChI=1S/C11H8N6O/c12-11-14-9-7(10(18)15-11)13-8(16-17-9)6-4-2-1-3-5-6/h1-5H,(H3,12,14,15,17,18)","pKa1",6.77,20,"I=0.01, mixed constant","O5","Approximate","B139",,,"pyrimidino[5,4-e]1,2,4-triazin-5(1H)-one, 7-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5397","O=C(CC(=O)c1ccc[se]1)c1ccco1","InChI=1S/C11H8O3Se/c12-8(10-3-1-5-14-10)7-9(13)11-4-2-6-15-11/h1-6H,7H2","pKa1",7.88,25,"I=0.1(NaClO4)",,,"E7",,,"1,3-Propanedione, 1-(2-furyl)-3-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","room temp", +"serjeant5398","O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O","InChI=1S/C11H8N2O4/c14-10(15)7-8(11(16)17)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)(H,16,17)","pKaH1",3,,,"O",,"S13",,,"4,5-Imidazoledicarboxylic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5398","O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O","InChI=1S/C11H8N2O4/c14-10(15)7-8(11(16)17)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)(H,16,17)","pKa1",7.68,,,"O",,"S13",,,"4,5-Imidazoledicarboxylic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5399","S=c1[nH]c2cc3ccccc3cc2[nH]1","InChI=1S/C11H8N2S/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h1-6H,(H2,12,13,14)","pKa1",9.84,20,"C=0.0000125 in 0.01M buffer","O5","Approximate","B127",,,"1H-Naphtho[2,3-d]imidazole-2(3H)-thione","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5400","Oc1ccccc1N=Nc1ccccn1","InChI=1S/C11H9N3O/c15-10-6-2-1-5-9(10)13-14-11-7-3-4-8-12-11/h1-8,15H","pK(NH)",1.85,20,"Mixed constants","O5","Uncertain","A61",,,"phenol, 2-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,"o-PAP","serjeant",,"other","20+2", +"serjeant5400","Oc1ccccc1N=Nc1ccccn1","InChI=1S/C11H9N3O/c15-10-6-2-1-5-9(10)13-14-11-7-3-4-8-12-11/h1-8,15H","pK(OH)",9.42,20,"Mixed constants","E3bg","Uncertain","A61",,,"phenol, 2-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,"o-PAP","serjeant",,"other","20+2 (assumed)", +"serjeant5401","Oc1ccc(N=Nc2ccccn2)cc1","InChI=1S/C11H9N3O/c15-10-6-4-9(5-7-10)13-14-11-3-1-2-8-12-11/h1-8,15H","pK(NH)",2.47,20,"Mixed constants","O5","Uncertain","A61",,,"phenol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,"p-PAP","serjeant",,"other","20+2", +"serjeant5401","Oc1ccc(N=Nc2ccccn2)cc1","InChI=1S/C11H9N3O/c15-10-6-4-9(5-7-10)13-14-11-3-1-2-8-12-11/h1-8,15H","pK(OH)",8.29,20,"Mixed constants","E3bg","Uncertain","A61",,,"phenol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,"p-PAP","serjeant",,"other","20+2 (assumed)", +"serjeant5402","O=C(c1ccccc1O)n1cccc1","InChI=1S/C11H9NO2/c13-10-6-2-1-5-9(10)11(14)12-7-3-4-8-12/h1-8,13H","pKa1",8.59,25,"Imidazole buffers","O5","Uncertain","M71",,,"2-Hydroxyphenyl 1-pyrrolyl ketone","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5403","O=C(NO)c1cccc2ccccc12","InChI=1S/C11H9NO2/c13-11(12-14)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,14H,(H,12,13)","pKa1",7.7,20,"C=0.001","E3d","Uncertain","W39",,,"1-Naphthohydroxamic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5404","CC(=O)c1ccc(O)c2ncccc12","InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3","pKaH1",4.56,25,,"E",,"L11",,,"8-Quinolinol, 5-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5404","CC(=O)c1ccc(O)c2ncccc12","InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3","pKa1",8.2,25,,"E",,"L11",,,"8-Quinolinol, 5-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5404","CC(=O)c1ccc(O)c2ncccc12","InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3","pKaH1",4.21,25,,"O",,"L11",,,"8-Quinolinol, 5-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH","25 (assumed)", +"serjeant5406","Oc1ccc(N=Nc2cccnc2)c(O)c1","InChI=1S/C11H9N3O2/c15-9-3-4-10(11(16)6-9)14-13-8-2-1-5-12-7-8/h1-7,15-16H","pKa3(ortho-OH)",11.4,"not_stated","Mixed constant","O5","Uncertain","B182",,,"1,3-Benzenediol, 4-(3-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,"3-PAR","serjeant",,"A",, +"serjeant5408","O=C(NO)c1cc2ccccc2cc1O","InChI=1S/C11H9NO3/c13-10-6-8-4-2-1-3-7(8)5-9(10)11(14)12-15/h1-6,13,15H,(H,12,14)","pKa1",9.5,,,"O",,"M49",,,"2-Naphthohydroxamic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5409","O=C(O)C1C(=O)NC(=O)C1c1ccccc1","InChI=1S/C11H9NO4/c13-9-7(6-4-2-1-3-5-6)8(11(15)16)10(14)12-9/h1-5,7-8H,(H,15,16)(H,12,13,14)","pK(COOH)",2.9,20,"C=0.0001-0.001, 4% ethanol, mixed constants","E3bg","Uncertain","F29, F28",,,"3-Pyrrolidinecarboxylic acid, 2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",,"4% ethanol" +"serjeant5409","O=C(O)C1C(=O)NC(=O)C1c1ccccc1","InChI=1S/C11H9NO4/c13-9-7(6-4-2-1-3-5-6)8(11(15)16)10(14)12-9/h1-5,7-8H,(H,15,16)(H,12,13,14)","pK(NH)",8.92,20,"C=0.0001-0.001, 4% ethanol, mixed constants","E3bg","Uncertain","F29, F28",,,"3-Pyrrolidinecarboxylic acid, 2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",,"4% ethanol" +"serjeant5410","O=c1nc(Cc2ccccc2)[nH]c(O)c1[N+](=O)[O-]","InChI=1S/C11H9N3O4/c15-10-9(14(17)18)11(16)13-8(12-10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,12,13,15,16)","pKa1",3.49,20,"Mixed constant","O5","Uncertain","B76",,,"pyrimidin-4(1H)-one, 2-benzyl-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5411","O=C(O)c1c(OP(=O)(O)O)ccc2ccccc12","InChI=1S/C11H9O6P/c12-11(13)10-8-4-2-1-3-7(8)5-6-9(10)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)","pKa1",1,26,"I=0.1","E3bg","Uncertain","C33",,,"1-Naphthoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5411","O=C(O)c1c(OP(=O)(O)O)ccc2ccccc12","InChI=1S/C11H9O6P/c12-11(13)10-8-4-2-1-3-7(8)5-6-9(10)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)","pKa2",3.18,26,"I=0.1","E3bg","Approximate","C33",,,"1-Naphthoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","26 (assumed)", +"serjeant5411","O=C(O)c1c(OP(=O)(O)O)ccc2ccccc12","InChI=1S/C11H9O6P/c12-11(13)10-8-4-2-1-3-7(8)5-6-9(10)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)","pKa3",6.12,26,"I=0.1","E3bg","Approximate","C33",,,"1-Naphthoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","26 (assumed)", +"serjeant5412","O=C(O)c1cccc2cccc(OP(=O)(O)O)c12","InChI=1S/C11H9O6P/c12-11(13)8-5-1-3-7-4-2-6-9(10(7)8)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)","pKa1",0.97,26,"C=0.1, I=0.1","E3bg","Uncertain","C31",,,"1-Naphthoic-acid, 8-phosphonooxy-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant5412","O=C(O)c1cccc2cccc(OP(=O)(O)O)c12","InChI=1S/C11H9O6P/c12-11(13)8-5-1-3-7-4-2-6-9(10(7)8)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)","pKa2",4.08,26,"C=0.01, I=0.1 +pk1 determined in 10% dioxane-water; corrected to 100% water","E3bg","Approximate","C31",,,"1-Naphthoic-acid, 8-phosphonooxy-","['manual_no_smiles']",1,,"serjeant",,"A","26 (assumed)", +"serjeant5412","O=C(O)c1cccc2cccc(OP(=O)(O)O)c12","InChI=1S/C11H9O6P/c12-11(13)8-5-1-3-7-4-2-6-9(10(7)8)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)","pKa3",6.57,26,"C=0.01, I=0.1 +pk1 determined in 10% dioxane-water; corrected to 100% water","E3bg","Approximate","C31",,,"1-Naphthoic-acid, 8-phosphonooxy-","['manual_no_smiles']",1,,"serjeant",,"A","26 (assumed)", +"serjeant5413","O=C(O)c1ccc2ccccc2c1OP(=O)(O)O","InChI=1S/C11H9O6P/c12-11(13)9-6-5-7-3-1-2-4-8(7)10(9)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)","pKa1",1.12,26,"I=0.1","E3bg","Uncertain","C33",,,"2-Naphthoic acid, 1-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5413","O=C(O)c1ccc2ccccc2c1OP(=O)(O)O","InChI=1S/C11H9O6P/c12-11(13)9-6-5-7-3-1-2-4-8(7)10(9)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)","pKa2",3.78,26,"I=0.1","E3bg","Approximate","C33",,,"2-Naphthoic acid, 1-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","26 (assumed)", +"serjeant5413","O=C(O)c1ccc2ccccc2c1OP(=O)(O)O","InChI=1S/C11H9O6P/c12-11(13)9-6-5-7-3-1-2-4-8(7)10(9)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)","pKa3",7.99,26,"I=0.1","E3bg","Approximate","C33",,,"2-Naphthoic acid, 1-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","26 (assumed)", +"serjeant5414","O=C(O)c1cc2ccccc2cc1OP(=O)(O)O","InChI=1S/C11H9O6P/c12-11(13)9-5-7-3-1-2-4-8(7)6-10(9)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)","pKa1",1.46,26,"I=0.1","E3bg","Uncertain","C33",,,"2-Naphthoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5414","O=C(O)c1cc2ccccc2cc1OP(=O)(O)O","InChI=1S/C11H9O6P/c12-11(13)9-5-7-3-1-2-4-8(7)6-10(9)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)","pKa2",3.7,26,"I=0.1","E3bg","Approximate","C33",,,"2-Naphthoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","26 (assumed)", +"serjeant5414","O=C(O)c1cc2ccccc2cc1OP(=O)(O)O","InChI=1S/C11H9O6P/c12-11(13)9-5-7-3-1-2-4-8(7)6-10(9)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)","pKa3",6.34,26,"I=0.1","E3bg","Approximate","C33",,,"2-Naphthoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","26 (assumed)", +"serjeant5416","CC(=O)C(C#N)C(=O)Nc1ccccc1","InChI=1S/C11H10N2O2/c1-8(14)10(7-12)11(15)13-9-5-3-2-4-6-9/h2-6,10H,1H3,(H,13,15)","pKa1",3.4,22,"5% (v/v) ethanol, mixed constant","O5/E3bg","Uncertain","H38",,,"butanamide, 2-cyano-3-oxo-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"(v/v) ethanol" +"serjeant5417","O=c1cc(O)[nH]c(Cc2ccccc2)n1","InChI=1S/C11H10N2O2/c14-10-7-11(15)13-9(12-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)","pKa1",5.78,20,"Mixed constant","O5","Uncertain","B76",,,"pyrimidin-4(1H)-one, 2-benzyl-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5418","NC(=O)C1C(=O)NC(=O)C1c1ccccc1","InChI=1S/C11H10N2O3/c12-9(14)8-7(10(15)13-11(8)16)6-4-2-1-3-5-6/h1-5,7-8H,(H2,12,14)(H,13,15,16)","pKa1",7.62,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29,F27",,,"3-Pyrrolidinecarboxamide, 2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant5419","CC1(c2ccc([N+](=O)[O-])cc2)CC(=O)NC1=O","InChI=1S/C11H10N2O4/c1-11(6-9(14)12-10(11)15)7-2-4-8(5-3-7)13(16)17/h2-5H,6H2,1H3,(H,12,14,15)","pKa1",8.48,20,"4% ethanol","E3bg","Uncertain","F27",,,"2,5-Pyrrolidinedione, 3-methyl-3-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant5420","CC(=O)c1c(C)[nH]c2ccccc12","InChI=1S/C11H11NO/c1-7-11(8(2)13)9-5-3-4-6-10(9)12-7/h3-6,12H,1-2H3","pKa1",13.24,25,"C=0.0001","O7","Uncertain","T21",,,"ethanone, 1-(2-methyl-3-indolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5421","CC1(c2ccccc2)CC(=O)NC1=O","InChI=1S/C11H11NO2/c1-11(7-9(13)12-10(11)14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13,14)","pKa1",8.8,20,"C=0.0001-0.001 4% ethanol, mixed constant","E3bg","Uncertain","F29,F27",,,"2,5-Pyrrolidinedione, 3-methyl-3-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"4% ethanol" +"serjeant5422","CCOC(=O)CC(=O)c1ccc(Cl)cc1","InChI=1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3","pKa1",10.17,20,,"O5","Approximate","E26",,,"Ethyl 3-(4-chlorophenyl)-3-oxopropanoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5423","CCOC(=O)CC(=O)c1ccc(Br)cc1","InChI=1S/C11H11BrO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3","pKa1",10.14,20,,"O5","Approximate","E26",,,"Ethyl 3-(4-bromophenyl)-3-oxopropanoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5424","O=C(O)C=CC(=O)NOCc1ccccc1","InChI=1S/C11H11NO4/c13-10(6-7-11(14)15)12-16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)","pKa1",3.8,,"Conditions not stated","E3bg","Uncertain","A50",,,"2-Butenoic acid, 4-(benzyloxy)amino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5424","O=C(O)C=CC(=O)NOCc1ccccc1","InChI=1S/C11H11NO4/c13-10(6-7-11(14)15)12-16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)","pKa2",10,,"Conditions not stated","E3bg","Uncertain","A50",,,"2-Butenoic acid, 4-(benzyloxy)amino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5425a","C(C)(=O)NC=1C=CC(=C(C1)\C=C/C(=O)O)O","InChI=1S/C11H11NO4/c1-7(13)12-9-3-4-10(14)8(6-9)2-5-11(15)16/h2-6,14H,1H3,(H,12,13)(H,15,16)/b5-2-","pKa1",3.68,30,"I=1.0(LiCl), mixed constant","O5","Approximate","H36",,,"propenoic acid, 3-(5-acetylamino-2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5426","CCC(C(=O)O)(C(=O)O)c1cccc(Cl)c1","InChI=1S/C11H11ClO4/c1-2-11(9(13)14,10(15)16)7-4-3-5-8(12)6-7/h3-6H,2H2,1H3,(H,13,14)(H,15,16)","pKa2",6.79,25,"C=0.005, I=0.133","E3bg","Approximate","F47",,,"propanedioic acid, 2-(3-chlorophenyl)-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5426","CCC(C(=O)O)(C(=O)O)c1cccc(Cl)c1","InChI=1S/C11H11ClO4/c1-2-11(9(13)14,10(15)16)7-4-3-5-8(12)6-7/h3-6H,2H2,1H3,(H,13,14)(H,15,16)","pKa2",6.83,25,"C=0.005, I=0.133","E3bg","Approximate","F47",,,"propanedioic acid, 2-(3-chlorophenyl)-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5427","CCC(C(=O)O)(C(=O)O)c1ccc(Cl)cc1","InChI=1S/C11H11ClO4/c1-2-11(9(13)14,10(15)16)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H,13,14)(H,15,16)","pKa2",6.86,25,"C=0.005, I=0.133","E3bg","Approximate","F47",,,"propanedioic acid, 2-(4-chlorophenyl)-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5427","CCC(C(=O)O)(C(=O)O)c1ccc(Cl)cc1","InChI=1S/C11H11ClO4/c1-2-11(9(13)14,10(15)16)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H,13,14)(H,15,16)","pKa2",6.9,25,"C=0.005, I=0.133","E3bg","Approximate","F47",,,"propanedioic acid, 2-(4-chlorophenyl)-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5428","CCOC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-3-5-9(6-4-8)12(15)16/h3-6H,2,7H2,1H3","pKa1",9.13,20,,"O5","Approximate","E26",,,"Ethyl 3-(4-nitrophenyl)-3-oxopropanoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5429","O=C1CNC(=O)C(Cc2ccc(O)c([N+](=O)[O-])c2)N1","InChI=1S/C11H11N3O5/c15-9-2-1-6(4-8(9)14(18)19)3-7-11(17)12-5-10(16)13-7/h1-2,4,7,15H,3,5H2,(H,12,17)(H,13,16)","pK(OH)",6.6,"not_stated","I=0.13","O5","Uncertain","M42",,,"2,5-Piperazinedione, 3-(4-hydroxy-3-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant5429","O=C1CNC(=O)C(Cc2ccc(O)c([N+](=O)[O-])c2)N1","InChI=1S/C11H11N3O5/c15-9-2-1-6(4-8(9)14(18)19)3-7-11(17)12-5-10(16)13-7/h1-2,4,7,15H,3,5H2,(H,12,17)(H,13,16)","pKa1",7.3,"not_stated","8M urea","O5","Uncertain","M42",,,"2,5-Piperazinedione, 3-(4-hydroxy-3-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5431","CC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C11H11NO6/c1-11(10(15)16,6-9(13)14)7-2-4-8(5-3-7)12(17)18/h2-5H,6H2,1H3,(H,13,14)(H,15,16)","pKa1",3.28,20,,"E3bg","Approximate","F28",,,"butanedioic acid, 2-methyl-2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5431","CC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C11H11NO6/c1-11(10(15)16,6-9(13)14)7-2-4-8(5-3-7)12(17)18/h2-5H,6H2,1H3,(H,13,14)(H,15,16)","pKa2",5.91,20,,"E3bg","Approximate","F28",,,"butanedioic acid, 2-methyl-2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5432","COC(=O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C11H11NO6/c1-18-10(13)6-9(11(14)15)7-2-4-8(5-3-7)12(16)17/h2-5,9H,6H2,1H3,(H,14,15)","pKa1",3.69,20,,"E3bg","Approximate","F28",,,"butanoic acid, 4-methoxy-2-(p-nitrophenyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5433","COC(=O)C(CC(=O)O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C11H11NO6/c1-18-11(15)9(6-10(13)14)7-2-4-8(5-3-7)12(16)17/h2-5,9H,6H2,1H3,(H,13,14)","pKa1",4.07,20,,"E3bg","Approximate","F28",,,"butanoic acid, 4-methoxy-3-(p-nitrophenyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5434","O=c1[nH]c2ccc3c(c2[nH]1)CCCC3","InChI=1S/C11H12N2O/c14-11-12-9-6-5-7-3-1-2-4-8(7)10(9)13-11/h5-6H,1-4H2,(H2,12,13,14)","pKa1",13,20,,"O5","Uncertain","B132",,,"1H-Naphtho[1,2-d]imidazol-2(3H)-one, 6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5435","O=c1[nH]c2cc3c(cc2[nH]1)CCCC3","InChI=1S/C11H12N2O/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h5-6H,1-4H2,(H2,12,13,14)","pKa1",12.21,20,"C=0.000025 in 0.01M buffer","O5","Approximate","B131",,,"1H-Naphtho[2,3-d]imidazol-2(3H)-one, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5436","CCC1(c2ccccc2)NC(=O)NC1=O","InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15)","pKa1",8.5,,"Conditions not stated","O5","Uncertain","B189",,,"imidazolidine-2,4-dione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Nirvanol","serjeant",,"A",, +"serjeant5437","N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","pKa1",9.28,25,"I=0.16(KNO3), mixed constant","E3bg","Approximate","M72","Thermodynamic quantities are also given",,"propanoic acid, 2-amino-3-(3-indolyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"L-Tryptophan","serjeant",,"A",, +"serjeant5437","N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1","pKa2(NH)",16.82,25,"In aq. KOH, H_ scale","O7","Uncertain","Y2",,,"propanoic acid, 2-amino-3-(3-indolyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"L-Tryptophan","serjeant",,"A",,"KOH" +"serjeant5438","CC1(CC(C(=O)O)c2ccccc2)N=N1","InChI=1S/C11H12N2O2/c1-11(12-13-11)7-9(10(14)15)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,14,15)","pKa1",3.9,25,,"E3bg","Uncertain","C57",,,"propanoic acid, 3-(3-methyl-3H-diazirin-3-yl)-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Pentanoic acid, 4-(N,N')azo-2-phenyl","serjeant",,"A",, +"serjeant5439","NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O","InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)","pK(NH)",17.95,25,"In aq. KOH, H= scale","O7","Very uncertain","Y3",,,"propanoic acid, 2-amino-3-(5-hydroxyindol-3-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",,"KOH" +"serjeant5440","CC(=O)C(C(C)=O)C1NC(=O)Nc2nccnc21","InChI=1S/C11H12N4O3/c1-5(16)7(6(2)17)8-9-10(13-4-3-12-9)15-11(18)14-8/h3-4,7-8H,1-2H3,(H2,13,14,15,18)","pKa1",8.02,20,"C=0.0002 in 0.01M buffer","O5","Approximate","A27",,,"2,4-Pentanedione, 3-(1,2,3,4-tetrahydro-2-oxopteridin-4-yl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Pteridin-2(1H)-one, 4-diacetylmethyl-3,4-dihydro-","serjeant",,"A",, +"serjeant5441","CC(SC(C(=O)O)c1ccccc1)C(=O)O","InChI=1S/C11H12O4S/c1-7(10(12)13)16-9(11(14)15)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,12,13)(H,14,15)","pKa1",2.94,25,"C<0.001","E3bg","Approximate","S93",,,"3-Thiapentanedioic acid, 2-methyl-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.5", +"serjeant5441","CC(SC(C(=O)O)c1ccccc1)C(=O)O","InChI=1S/C11H12O4S/c1-7(10(12)13)16-9(11(14)15)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,12,13)(H,14,15)","pKa2",4.75,25,"C<0.001","E3bg","Approximate","S93",,,"3-Thiapentanedioic acid, 2-methyl-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.5", +"serjeant5442","O=C(O)CSC(SCC(=O)O)c1ccccc1","InChI=1S/C11H12O4S2/c12-9(13)6-16-11(17-7-10(14)15)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)","pKa1",3.09,25,"I=0.1(K2SO4)","E3bg","Approximate","J5",,,"3,5-Dithiaheptanedioic acid, 4-phenyl-","['manual_inconsistent']",1,"Benzylidenebis(thioglycolic acid)","serjeant",,"A",, +"serjeant5442","O=C(O)CSC(SCC(=O)O)c1ccccc1","InChI=1S/C11H12O4S2/c12-9(13)6-16-11(17-7-10(14)15)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)","pKa2",3.98,25,"I=0.1(K2SO4)","E3bg","Approximate","J5",,,"3,5-Dithiaheptanedioic acid, 4-phenyl-","['manual_inconsistent']",1,"Benzylidenebis(thioglycolic acid)","serjeant",,"A",, +"serjeant5442","O=C(O)CSC(SCC(=O)O)c1ccccc1","InChI=1S/C11H12O4S2/c12-9(13)6-16-11(17-7-10(14)15)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)","pKa1",3.28,,"I=0.3",,,"C11",,,"3,5-Dithiaheptanedioic acid, 4-phenyl-","['manual_inconsistent']",1,"Benzylidenebis(thioglycolic acid)","serjeant",,"A",, +"serjeant5442","O=C(O)CSC(SCC(=O)O)c1ccccc1","InChI=1S/C11H12O4S2/c12-9(13)6-16-11(17-7-10(14)15)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)","pKa1",3.31,,"I=0.05",,,"C11",,,"3,5-Dithiaheptanedioic acid, 4-phenyl-","['manual_inconsistent']",1,"Benzylidenebis(thioglycolic acid)","serjeant",,"A",, +"serjeant5442","O=C(O)CSC(SCC(=O)O)c1ccccc1","InChI=1S/C11H12O4S2/c12-9(13)6-16-11(17-7-10(14)15)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)","pKa2",4.13,,"I=0.05",,,"C11",,,"3,5-Dithiaheptanedioic acid, 4-phenyl-","['manual_inconsistent']",1,"Benzylidenebis(thioglycolic acid)","serjeant",,"A",, +"serjeant5442","O=C(O)CSC(SCC(=O)O)c1ccccc1","InChI=1S/C11H12O4S2/c12-9(13)6-16-11(17-7-10(14)15)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)","pKa2",4.06,,"I=0.1",,,"C11",,,"3,5-Dithiaheptanedioic acid, 4-phenyl-","['manual_inconsistent']",1,"Benzylidenebis(thioglycolic acid)","serjeant",,"A",, +"serjeant5443","CCOC(=O)c1n[nH]c2c(c1=O)c(=O)n(C)c(=O)n2C","InChI=1S/C11H12N4O5/c1-4-20-10(18)6-7(16)5-8(13-12-6)14(2)11(19)15(3)9(5)17/h4H2,1-3H3,(H,13,16)","pKa1",7.32,20,"C=0.001","E3bg","Approximate","P50",,,"Ethyl 1,4,5,6,7,8-hexahydro-6,8-dimethyl-4,5,7-trioxopyrimidino[4,5-c]pyridazine-3-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5444","O=C(O)CN(CC(=O)O)Cc1ccccc1[N+](=O)[O-]","InChI=1S/C11H12N2O6/c14-10(15)6-12(7-11(16)17)5-8-3-1-2-4-9(8)13(18)19/h1-4H,5-7H2,(H,14,15)(H,16,17)","pKaH1",1.99,25,"C=0.0008, I=0.1(KNO3), concentration constants","E3bg","Uncertain","A62",,,"3-Azapentanedioic acid, 3-(2-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-nitrobenzyl)","serjeant",,"AH",, +"serjeant5444","O=C(O)CN(CC(=O)O)Cc1ccccc1[N+](=O)[O-]","InChI=1S/C11H12N2O6/c14-10(15)6-12(7-11(16)17)5-8-3-1-2-4-9(8)13(18)19/h1-4H,5-7H2,(H,14,15)(H,16,17)","pKa1",8.29,25,"C=0.0008, I=0.1(KNO3), concentration constants","E3bg","Approximate","A62",,,"3-Azapentanedioic acid, 3-(2-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-nitrobenzyl)","serjeant",,"A","25 (assumed)", +"serjeant5445","O=C(O)CN(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1","InChI=1S/C11H12N2O6/c14-10(15)6-12(7-11(16)17)5-8-1-3-9(4-2-8)13(18)19/h1-4H,5-7H2,(H,14,15)(H,16,17)","pKaH1",1.8,25,"C=0.0008, I=0.1(KNO3), concentration constants","E3bg","Uncertain","A62",,,"3-Azapentanedioic acid, 3-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(4-nitrobenzyl)","serjeant",,"AH",, +"serjeant5445","O=C(O)CN(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1","InChI=1S/C11H12N2O6/c14-10(15)6-12(7-11(16)17)5-8-1-3-9(4-2-8)13(18)19/h1-4H,5-7H2,(H,14,15)(H,16,17)","pKa1",7.65,25,"C=0.0008, I=0.1(KNO3), concentration constants","E3bg","Approximate","A62",,,"3-Azapentanedioic acid, 3-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(4-nitrobenzyl)","serjeant",,"A","25 (assumed)", +"serjeant5446","CC(=O)NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O","InChI=1S/C11H12N2O6/c1-6(14)12-8(11(16)17)4-7-2-3-10(15)9(5-7)13(18)19/h2-3,5,8,15H,4H2,1H3,(H,12,14)(H,16,17)","pKa2",7,"not_stated","I=1.0","O5","Uncertain","M42",,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5446","CC(=O)NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O","InChI=1S/C11H12N2O6/c1-6(14)12-8(11(16)17)4-7-2-3-10(15)9(5-7)13(18)19/h2-3,5,8,15H,4H2,1H3,(H,12,14)(H,16,17)","pKa2",7,"not_stated","C=0.00025, I=0.9","O5","Uncertain","R24",,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5447","O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O","InChI=1S/C11H12N2O7/c14-9-2-1-8(13(19)20)3-7(9)4-12(5-10(15)16)6-11(17)18/h1-3,14H,4-6H2,(H,15,16)(H,17,18)","pKaH1",2.4,20,"I=0.1","E3bg","Uncertain","S39",,,"3-Azapentanedioic acid, 3-(2-hydroxy-5-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxy-5-nitrobenzyl)","serjeant",,"AH",, +"serjeant5447","O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O","InChI=1S/C11H12N2O7/c14-9-2-1-8(13(19)20)3-7(9)4-12(5-10(15)16)6-11(17)18/h1-3,14H,4-6H2,(H,15,16)(H,17,18)","pKa1",6.18,20,"I=0.1","E3bg","Approximate","S39",,,"3-Azapentanedioic acid, 3-(2-hydroxy-5-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxy-5-nitrobenzyl)","serjeant",,"A","20 (assumed)", +"serjeant5447","O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O","InChI=1S/C11H12N2O7/c14-9-2-1-8(13(19)20)3-7(9)4-12(5-10(15)16)6-11(17)18/h1-3,14H,4-6H2,(H,15,16)(H,17,18)","pKa2",10.22,20,"I=0.1","E3bg","Approximate","S39",,,"3-Azapentanedioic acid, 3-(2-hydroxy-5-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxy-5-nitrobenzyl)","serjeant",,"A","20 (assumed)", +"serjeant5448","S=c1[nH]c2cc3c(cc2[nH]1)CCCC3","InChI=1S/C11H12N2S/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h5-6H,1-4H2,(H2,12,13,14)","pKa1",10.43,20,"C=0.000006 in 0.01M buffer","O5","Approximate","B131",,,"1H-Naphtho[2,3-d]imidazole-2(3H)-thione, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5449","CC(=O)C(C)C(=O)Nc1ccccc1","InChI=1S/C11H13NO2/c1-8(9(2)13)11(14)12-10-6-4-3-5-7-10/h3-8H,1-2H3,(H,12,14)","pKa1",12.4,22,"5% v/v ethanol, mixed constant","O5/E3bg","Uncertain","H38",,,"butanamide, 2-methyl-3-oxo-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"v/v ethanol" +"serjeant5450","CC(=O)C(N)C(=O)OCc1ccccc1","InChI=1S/C11H13NO3/c1-8(13)10(12)11(14)15-7-9-5-3-2-4-6-9/h2-6,10H,7,12H2,1H3","pKaH1",5.2,22,,"E3bg","Uncertain","L7",,,"benzyl, 2-amino-3-oxobutanoate-","['manual_no_smiles']",1,,"serjeant",,"AH",, +"serjeant5450","CC(=O)C(N)C(=O)OCc1ccccc1","InChI=1S/C11H13NO3/c1-8(13)10(12)11(14)15-7-9-5-3-2-4-6-9/h2-6,10H,7,12H2,1H3","pKa1",11,22,,"E3bg","Uncertain","L7",,,"benzyl, 2-amino-3-oxobutanoate-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant5451","CCNc1ncc2nc(C(=O)OCC)c(=O)nc-2[nH]1","InChI=1S/C11H13N5O3/c1-3-12-11-13-5-6-8(16-11)15-9(17)7(14-6)10(18)19-4-2/h5H,3-4H2,1-2H3,(H2,12,13,15,16,17)","pKa1",7,,"Conditions not stated",,"Uncertain","P58",,,"Ethyl 2-ethylamino-1,7-dihydro-7-oxopteridine-6-carboxylate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Pteridinecarboxylic acid ethyl ester, 2-ethylamino-1,7-dihydro-7-oxo","serjeant",,"A",, +"serjeant5452","CCn1c(=O)c(C(=O)O)nc2cnc(N(C)C)nc21","InChI=1S/C11H13N5O3/c1-4-16-8-6(5-12-11(14-8)15(2)3)13-7(9(16)17)10(18)19/h5H,4H2,1-3H3,(H,18,19)","pKa1",3.31,,"Conditions not stated",,"Uncertain","P58",,,"6-Pteridinecarboxylic acid, 2-dimethylamino-8-ethyl-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5453","CCNc1ncc2nc(C(=O)O)c(=O)n(CC)c2n1","InChI=1S/C11H13N5O3/c1-3-12-11-13-5-6-8(15-11)16(4-2)9(17)7(14-6)10(18)19/h5H,3-4H2,1-2H3,(H,18,19)(H,12,13,15)","pKa1",3.35,,"Conditions not stated",,"Uncertain","P58",,,"6-Pteridinecarboxylic acid, 8-ethyl-2-ethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5454","O=C(O)CN(CC(=O)O)Cc1ccccc1","InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)","pKaH1",1.49,25,"C=0.005, I=0.1(KCl)","E3bg","Uncertain","S66",,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl","serjeant",,"AH",, +"serjeant5454","O=C(O)CN(CC(=O)O)Cc1ccccc1","InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)","pKa1",2.09,25,"C=0.005, I=0.1(KCl)","E3bg","Uncertain","S66",,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl","serjeant",,"A",, +"serjeant5454","O=C(O)CN(CC(=O)O)Cc1ccccc1","InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)","pKa2",8.96,25,"C=0.005, I=0.1(KCl)","E3bg","Approximate","S66",,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl","serjeant",,"A","25 (assumed)", +"serjeant5454","O=C(O)CN(CC(=O)O)Cc1ccccc1","InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)","pKa1",2.27,10,"I=0.1 (KCl)","E3bg","Approximate","E8",,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl","serjeant",,"A",, +"serjeant5454","O=C(O)CN(CC(=O)O)Cc1ccccc1","InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)","pKa2",9.07,10,"I=0.1 (KCl)","E3bg","Approximate","E8",,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl","serjeant",,"A",, +"serjeant5454","O=C(O)CN(CC(=O)O)Cc1ccccc1","InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)","pKa1",2.32,25,"I=0.1 (KCl)","E3bg","Approximate","E8",,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl","serjeant",,"A",, +"serjeant5454","O=C(O)CN(CC(=O)O)Cc1ccccc1","InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)","pKa2",8.88,25,"I=0.1 (KCl)","E3bg","Approximate","E8",,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl","serjeant",,"A",, +"serjeant5454","O=C(O)CN(CC(=O)O)Cc1ccccc1","InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)","pKa1",1.9,40,"I=0.1 (KCl)","E3bg","Approximate","E8",,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl","serjeant",,"A",, +"serjeant5454","O=C(O)CN(CC(=O)O)Cc1ccccc1","InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)","pKa2",8.76,40,"I=0.1 (KCl)","E3bg","Approximate","E8",,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl","serjeant",,"A",, +"serjeant5454","O=C(O)CN(CC(=O)O)Cc1ccccc1","InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)","pKa1",2.24,25,"C=0.002, I=0.1(KNO3), concentration constants","E3bg","Uncertain","A62",,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl","serjeant",,"A",, +"serjeant5454","O=C(O)CN(CC(=O)O)Cc1ccccc1","InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)","pKa2",8.9,25,"C=0.002, I=0.1(KNO3), concentration constants","E3bg","Approximate","A62",,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl","serjeant",,"A","25 (assumed)", +"serjeant5454","O=C(O)CN(CC(=O)O)Cc1ccccc1","InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)","pKa1",2.3,25,"C=0.01, I=0.1(KCl), concentration constants","E3bg","Approximate","S97",,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl","serjeant",,"A",, +"serjeant5454","O=C(O)CN(CC(=O)O)Cc1ccccc1","InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)","pKa2",8.91,25,"C=0.01, I=0.1(KCl), concentration constants","E3bg","Approximate","S97",,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl","serjeant",,"A",, +"serjeant5456","CCOC(=O)CNc1cccc(C(=O)O)c1","InChI=1S/C11H13NO4/c1-2-16-10(13)7-12-9-5-3-4-8(6-9)11(14)15/h3-6,12H,2,7H2,1H3,(H,14,15)","pKaH1",1.15,25,"C=0.005","O5","Approximate","S58",,,"benzoic acid, 3-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5456","CCOC(=O)CNc1cccc(C(=O)O)c1","InChI=1S/C11H13NO4/c1-2-16-10(13)7-12-9-5-3-4-8(6-9)11(14)15/h3-6,12H,2,7H2,1H3,(H,14,15)","pKa1",4.3,25,"C=0.001","E3bg","Approximate","S58",,,"benzoic acid, 3-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5457","CCOC(=O)CNc1ccc(C(=O)O)cc1","InChI=1S/C11H13NO4/c1-2-16-10(13)7-12-9-5-3-8(4-6-9)11(14)15/h3-6,12H,2,7H2,1H3,(H,14,15)","pKa2",4.88,25,"C=0.001","E3bg","Approximate","S58",,,"benzoic acid, 4-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5458","O=C(O)CC(NCc1ccccc1)C(=O)O","InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)","pKaH1",2.06,25,"C=0.005, I=0.1(KCl)","E3bg","Uncertain","S66",,,"butanedioic acid, benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5458","O=C(O)CC(NCc1ccccc1)C(=O)O","InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)","pKa1",3.34,25,"C=0.005, I=0.1(KCl)","E3bg","Approximate","S66",,,"butanedioic acid, benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant5458","O=C(O)CC(NCc1ccccc1)C(=O)O","InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)","pKa2",9.07,25,"C=0.005, I=0.1(KCl)","E3bg","Approximate","S66",,,"butanedioic acid, benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant5459","O=C(O)CCC(=O)NOCc1ccccc1","InChI=1S/C11H13NO4/c13-10(6-7-11(14)15)12-16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)","pKaH1",4.6,,"Conditions not stated","E3bg","Uncertain","A50",,,"butanoic acid, 4-benzyloxyamino-4-oxo-","['manual_inconsistent']",1,"Succinamic acid, N-benzyloxy","serjeant",,"AH",, +"serjeant5459","O=C(O)CCC(=O)NOCc1ccccc1","InChI=1S/C11H13NO4/c13-10(6-7-11(14)15)12-16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)","pKa1",10.2,,"Conditions not stated","E3bg","Uncertain","A50",,,"butanoic acid, 4-benzyloxyamino-4-oxo-","['manual_inconsistent']",1,"Succinamic acid, N-benzyloxy","serjeant",,"A",, +"serjeant5460","CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1","pKaH1",3.81,25,"C=0.0012","E3bg","Approximate","M69",,,"propanoic acid, 2-acetylamino-3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"N-Acetyltyrosine","serjeant",,"AH",, +"serjeant5460","CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1","pKa1",10.22,25,"C=0.0012","E3bg","Approximate","M69",,,"propanoic acid, 2-acetylamino-3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"N-Acetyltyrosine","serjeant",,"A",, +"serjeant5460","CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1","pKa1",10,25,"I=0.16(KCl)","E3bg","Approximate","K41",,,"propanoic acid, 2-acetylamino-3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"N-Acetyltyrosine","serjeant",,"A",, +"serjeant5460","CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O","InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1","pKaH1",2.3,25,"I=0.16(KCl)","O5","Uncertain","S54",,,"propanoic acid, 2-acetylamino-3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"N-Acetyltyrosine","serjeant",,"AH",, +"serjeant5461","O=C(O)CN(CC(=O)O)Cc1ccccc1O","InChI=1S/C11H13NO5/c13-9-4-2-1-3-8(9)5-12(6-10(14)15)7-11(16)17/h1-4,13H,5-7H2,(H,14,15)(H,16,17)","pKaH1",2.2,20,"I=0.1(KCl)","E3bg","Uncertain","S38",,,"3-Azapentanedioic acid, 3-(2-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxybenzyl)","serjeant",,"AH",, +"serjeant5461","O=C(O)CN(CC(=O)O)Cc1ccccc1O","InChI=1S/C11H13NO5/c13-9-4-2-1-3-8(9)5-12(6-10(14)15)7-11(16)17/h1-4,13H,5-7H2,(H,14,15)(H,16,17)","pKa1",8.17,20,"I=0.1(KCl)","E3bg","Approximate","S38",,,"3-Azapentanedioic acid, 3-(2-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxybenzyl)","serjeant",,"A","20 (assumed)", +"serjeant5461","O=C(O)CN(CC(=O)O)Cc1ccccc1O","InChI=1S/C11H13NO5/c13-9-4-2-1-3-8(9)5-12(6-10(14)15)7-11(16)17/h1-4,13H,5-7H2,(H,14,15)(H,16,17)","pKa2",11.79,20,"I=0.1(KCl)","E3bg","Approximate","S38",,,"3-Azapentanedioic acid, 3-(2-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxybenzyl)","serjeant",,"A","20 (assumed)", +"serjeant5463","COc1ccccc1N(CC(=O)O)CC(=O)O","InChI=1S/C11H13NO5/c1-17-9-5-3-2-4-8(9)12(6-10(13)14)7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)","pKaH1",2.69,20,"I=0.1(KCl)","E3bg","Approximate","I12",,,"3-Azapentanedioic acid, 3-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-methoxyphenyl)","serjeant",,"AH",, +"serjeant5463","COc1ccccc1N(CC(=O)O)CC(=O)O","InChI=1S/C11H13NO5/c1-17-9-5-3-2-4-8(9)12(6-10(13)14)7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)","pKa1",5.58,20,"I=0.1(KCl)","E3bg","Approximate","I12",,,"3-Azapentanedioic acid, 3-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-methoxyphenyl)","serjeant",,"A",, +"serjeant5463","COc1ccccc1N(CC(=O)O)CC(=O)O","InChI=1S/C11H13NO5/c1-17-9-5-3-2-4-8(9)12(6-10(13)14)7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)","pKaH1",2.69,20,"I=0.1","E",,"F38",,,"3-Azapentanedioic acid, 3-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-methoxyphenyl)","serjeant",,"AH",, +"serjeant5463","COc1ccccc1N(CC(=O)O)CC(=O)O","InChI=1S/C11H13NO5/c1-17-9-5-3-2-4-8(9)12(6-10(13)14)7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)","pKa1",5.58,20,"I=0.1","E",,"F38",,,"3-Azapentanedioic acid, 3-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-methoxyphenyl)","serjeant",,"A",, +"serjeant5465","CC1(C2=CCCCC2)C(=O)NC(=O)NC1=O","InChI=1S/C11H14N2O3/c1-11(7-5-3-2-4-6-7)8(14)12-10(16)13-9(11)15/h5H,2-4,6H2,1H3,(H2,12,13,14,15,16)","pKa1",7.9,,"Conditions not stated","O5","Uncertain","B189",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Nor-hexobarbital","serjeant",,"A",, +"serjeant5466","Cc1cccc(CN(CC(=O)O)CC(=O)O)n1","InChI=1S/C11H14N2O4/c1-8-3-2-4-9(12-8)5-13(6-10(14)15)7-11(16)17/h2-4H,5-7H2,1H3,(H,14,15)(H,16,17)","pKaH1",3.46,,"I=0.1(KNO3), concentration constants","E3bg","Approximate","T27",,,"3-Azapentanedioic acid, 3-(6-methylpyridin-2-yl)methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(6-methylpyridin-2-yl)methyl","serjeant",,"AH",, +"serjeant5466","Cc1cccc(CN(CC(=O)O)CC(=O)O)n1","InChI=1S/C11H14N2O4/c1-8-3-2-4-9(12-8)5-13(6-10(14)15)7-11(16)17/h2-4H,5-7H2,1H3,(H,14,15)(H,16,17)","pKa1",8.3,,"I=0.1(KNO3), concentration constants","E3bg","Approximate","T27",,,"3-Azapentanedioic acid, 3-(6-methylpyridin-2-yl)methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(6-methylpyridin-2-yl)methyl","serjeant",,"A",, +"serjeant5467","Cc1ncc(CO)c(C=NC(C)C(=O)O)c1O","InChI=1S/C11H14N2O4/c1-6-10(15)9(8(5-14)3-12-6)4-13-7(2)11(16)17/h3-4,7,14-15H,5H2,1-2H3,(H,16,17)","pKa1",6.26,50,"Solutions not buffered","O5","Uncertain","N1",,,"propanoic acid, 2-(3-hydroxy-5-hydroxymethyl-2-methylpyridin-4-yl)methyleneamino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"Pyridoxylidene-DL-alanine","serjeant",,"A",, +"serjeant5467","Cc1ncc(CO)c(C=NC(C)C(=O)O)c1O","InChI=1S/C11H14N2O4/c1-6-10(15)9(8(5-14)3-12-6)4-13-7(2)11(16)17/h3-4,7,14-15H,5H2,1-2H3,(H,16,17)","pKa2",9.91,50,"Solutions not buffered","O5","Uncertain","N1",,,"propanoic acid, 2-(3-hydroxy-5-hydroxymethyl-2-methylpyridin-4-yl)methyleneamino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"Pyridoxylidene-DL-alanine","serjeant",,"A",, +"serjeant5469","CCCCN=Cc1ccccc1O","InChI=1S/C11H15NO/c1-2-3-8-12-9-10-6-4-5-7-11(10)13/h4-7,9,13H,2-3,8H2,1H3","pKa1",12,25,,"O5","Uncertain","G40",,,"phenol, 2-butyliminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5470","CC(C)(C)N=Cc1ccccc1O","InChI=1S/C11H15NO/c1-11(2,3)12-8-9-6-4-5-7-10(9)13/h4-8,13H,1-3H3","pK(OH)",13,25,,"O5","Uncertain","G43",,,"phenol, 2-(tert-butyliminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant5471","CCCC(=O)N(O)c1ccc(C)cc1","InChI=1S/C11H15NO2/c1-3-4-11(13)12(14)10-7-5-9(2)6-8-10/h5-8,14H,3-4H2,1-2H3","pKa1",9.02,25,"Extrapolated from results in dioxane-water mixtures","E3bg","Uncertain","S67",,,"butanohydroxamic acid, N-(p-tolyl)-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",," dioxane-water" +"serjeant5473","CCN1C(O)=C(C(=O)O)Nc2cnc(N(C)C)nc21","InChI=1S/C11H15N5O3/c1-4-16-8-6(5-12-11(14-8)15(2)3)13-7(9(16)17)10(18)19/h5,13,17H,4H2,1-3H3,(H,18,19)","pKa1",7.25,,"Conditions not stated",,"Uncertain","P58",,,"6-Pteridinecarboxylic acid, 2-dimethylamino-8-ethyl-5,8-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5474","CCNc1ncc2c(n1)N(CC)C(O)=C(C(=O)O)N2","InChI=1S/C11H15N5O3/c1-3-12-11-13-5-6-8(15-11)16(4-2)9(17)7(14-6)10(18)19/h5,14,17H,3-4H2,1-2H3,(H,18,19)(H,12,13,15)","pKa1",7.14,,"Conditions not stated",,"Uncertain","P58",,,"6-Pteridinecarboxylic acid, 8-ethyl-2-ethylamino-5,8-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5476","CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1","pKa1",4.01,22,,"E3bg","Approximate","N53",,,"adenosine, N(6)-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5477","COC(=O)c1cc(O)c(O)c(O)c1CN(C)C","InChI=1S/C11H15NO5/c1-12(2)5-7-6(11(16)17-3)4-8(13)10(15)9(7)14/h4,13-15H,5H2,1-3H3","pKa1",6.8,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"Methyl 2-dimethylaminomethyl-3,4,5-trihydroxybenzoate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5478","CCOC(=O)C(C(=O)OCC)C1NC(=O)Nc2nn[nH]c21","InChI=1S/C11H15N5O5/c1-3-20-9(17)5(10(18)21-4-2)6-7-8(15-16-14-7)13-11(19)12-6/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15,16,19)","pKaH1",-1.66,20,"C=0.00002","O5","Uncertain","A33",,,"Diethyl 2-(5,6,6,7-tetrahydro-5-oxo-1H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl)propanedioate","['manual_no_smiles']",1,,"serjeant",,"AH",, +"serjeant5478","CCOC(=O)C(C(=O)OCC)C1NC(=O)Nc2nn[nH]c21","InChI=1S/C11H15N5O5/c1-3-20-9(17)5(10(18)21-4-2)6-7-8(15-16-14-7)13-11(19)12-6/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15,16,19)","pKa1",7.73,20,"C=0.00002","O5","Approximate","A33",,,"Diethyl 2-(5,6,6,7-tetrahydro-5-oxo-1H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl)propanedioate","['manual_no_smiles']",1,,"serjeant",,"A","20 (assumed)", +"serjeant5480","CCOP(=O)(OCC)c1cccc(C(=O)O)c1","InChI=1S/C11H15O5P/c1-3-15-17(14,16-4-2)10-7-5-6-9(8-10)11(12)13/h5-8H,3-4H2,1-2H3,(H,12,13)","pKa1",3.73,25,"No details","E3bg","Uncertain","T61","Value in mixed solvent is also given",,"benzoic acid, 3-diethoxyphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5481","CCOP(=O)(OCC)c1ccc(C(=O)O)cc1","InChI=1S/C11H15O5P/c1-3-15-17(14,16-4-2)10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3,(H,12,13)","pKa1",3.63,25,"No details","E3bg","Uncertain","T61","Value in mixed solvent is also given",,"benzoic acid, 4-diethoxyphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5482","CS(=O)c1cccc(C(C)(C)C)c1O","InChI=1S/C11H16O2S/c1-11(2,3)8-6-5-7-9(10(8)12)14(4)13/h5-7,12H,1-4H3","pKa1",9.5,25,,"E3bg","Approximate","F25",,,"phenol, 2-tert-butyl-6-methylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5483","C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O","InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)","pKa1",7.68,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-allyl-5-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5484","CCC1(C2CCCC2)C(=O)NC(=O)NC1=O","InChI=1S/C11H16N2O3/c1-2-11(7-5-3-4-6-7)8(14)12-10(16)13-9(11)15/h7H,2-6H2,1H3,(H2,12,13,14,15,16)","pKa1",8.09,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-cyclopentyl-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5485","CC=CC(C)C1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h4,6-7H,5H2,1-3H3,(H2,12,13,14,15,16)","pKa1",8,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-(1-methyl-2-butenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5486","C=C(C)CC1(CCC)C(=O)NC(=O)NC1=O","InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h2,4-6H2,1,3H3,(H2,12,13,14,15,16)","pKa1",7.82,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-methylallyl)-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5487","CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O","InChI=1S/C11H16N2O6/c1-2-5-3-13(11(18)12-9(5)17)10-8(16)7(15)6(4-14)19-10/h3,6-8,10,14-16H,2,4H2,1H3,(H,12,17,18)/t6-,7-,8-,10-/m1/s1","pKa1",9.86,20,,"O5","Uncertain","S138",,,"uridine, 5-ethyl-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5488","CCc1cccc(CN(C)C)c1O","InChI=1S/C11H17NO/c1-4-9-6-5-7-10(11(9)13)8-12(2)3/h5-7,13H,4,8H2,1-3H3","pKa1",8.02,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"phenol, 2-(dimethylaminomethyl)-6-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5489","CCC1(N2CCCCC2)C(=O)NC(=O)NC1=O","InChI=1S/C11H17N3O3/c1-2-11(14-6-4-3-5-7-14)8(15)12-10(17)13-9(11)16/h2-7H2,1H3,(H2,12,13,15,16,17)","pKa1",7.71,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-piperidyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5490","CN(C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","InChI=1S/C11H17N3O5/c1-13(2)7-3-4-14(11(18)12-7)10-9(17)8(16)6(5-15)19-10/h3-4,6,8-10,15-17H,5H2,1-2H3/t6-,8-,9-,10-/m1/s1","pKa1",3.7,22,,"O5","Uncertain","S141",,,"cytidine, N(4),N(4)-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5492","O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1","InChI=1S/C11H17NO6/c13-8(14)6-12(7-9(15)16)11(10(17)18)4-2-1-3-5-11/h1-7H2,(H,13,14)(H,15,16)(H,17,18)","pKaH1",1.63,20,"I=0.1(KCl), concentration constants","E3bg","Uncertain","I14",,,"3-Azapentanedioic acid, 3-(1-carboxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-carboxycyclohexyl)","serjeant",,"AH",, +"serjeant5492","O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1","InChI=1S/C11H17NO6/c13-8(14)6-12(7-9(15)16)11(10(17)18)4-2-1-3-5-11/h1-7H2,(H,13,14)(H,15,16)(H,17,18)","pKa1",2.59,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","I14",,,"3-Azapentanedioic acid, 3-(1-carboxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-carboxycyclohexyl)","serjeant",,"A","20 (assumed)", +"serjeant5492","O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1","InChI=1S/C11H17NO6/c13-8(14)6-12(7-9(15)16)11(10(17)18)4-2-1-3-5-11/h1-7H2,(H,13,14)(H,15,16)(H,17,18)","pKa2",11.24,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","I14",,,"3-Azapentanedioic acid, 3-(1-carboxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-carboxycyclohexyl)","serjeant",,"A","20 (assumed)", +"serjeant5493","CCC(CC)C1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C11H18N2O3/c1-4-7(5-2)11(6-3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKa1",8.01,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-(1-ethylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5494","CCC1(CCC(C)C)C(=O)NC(=O)NC1=O","InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKa1",7.958,25,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Amylobarbitone","serjeant",,"A",, +"serjeant5494","CCC1(CCC(C)C)C(=O)NC(=O)NC1=O","InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKa1",7.94,25,,"E3ag","Approximate","K53","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Amylobarbitone","serjeant",,"A",, +"serjeant5494","CCC1(CCC(C)C)C(=O)NC(=O)NC1=O","InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKa1",8.088,15,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Amylobarbitone","serjeant",,"A",, +"serjeant5494","CCC1(CCC(C)C)C(=O)NC(=O)NC1=O","InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKa1",8.027,20,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Amylobarbitone","serjeant",,"A",, +"serjeant5494","CCC1(CCC(C)C)C(=O)NC(=O)NC1=O","InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKa1",7.893,30,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Amylobarbitone","serjeant",,"A",, +"serjeant5494","CCC1(CCC(C)C)C(=O)NC(=O)NC1=O","InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKa1",7.819,35,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Amylobarbitone","serjeant",,"A",, +"serjeant5494","CCC1(CCC(C)C)C(=O)NC(=O)NC1=O","InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKa1",7.746,40,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Amylobarbitone","serjeant",,"A",, +"serjeant5494","CCC1(CCC(C)C)C(=O)NC(=O)NC1=O","InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKa1",7.672,45,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Amylobarbitone","serjeant",,"A",, +"serjeant5494","CCC1(CCC(C)C)C(=O)NC(=O)NC1=O","InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKa1",7.594,50,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Amylobarbitone","serjeant",,"A",, +"serjeant5494","CCC1(CCC(C)C)C(=O)NC(=O)NC1=O","InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKa1",8.19,15,,"E3ag","Approximate","K53","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Amylobarbitone","serjeant",,"A",, +"serjeant5494","CCC1(CCC(C)C)C(=O)NC(=O)NC1=O","InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKa1",8.06,20,,"E3ag","Approximate","K53","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Amylobarbitone","serjeant",,"A",, +"serjeant5494","CCC1(CCC(C)C)C(=O)NC(=O)NC1=O","InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKa1",7.82,30,,"E3ag","Approximate","K53","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Amylobarbitone","serjeant",,"A",, +"serjeant5494","CCC1(CCC(C)C)C(=O)NC(=O)NC1=O","InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKa1",7.7,35,,"E3ag","Approximate","K53","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Amylobarbitone","serjeant",,"A",, +"serjeant5494","CCC1(CCC(C)C)C(=O)NC(=O)NC1=O","InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKa1",7.59,40,,"E3ag","Approximate","K53","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Amylobarbitone","serjeant",,"A",, +"serjeant5495","CCCC(C)C1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKa1",8.11,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-(1-methylbutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5496","CCCCCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C11H18N2O3/c1-3-5-6-7-11(4-2)8(14)12-10(16)13-9(11)15/h3-7H2,1-2H3,(H2,12,13,14,15,16)","pKa1",7.95,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5498","O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)","pKaH2",2,20,"I=0.1(KCl), concentration constants","E3bg","Uncertain","S50",,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Trimethylenedinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant5498","O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)","pKaH1",2.67,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","S50",,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Trimethylenedinitrilotetraacetic acid","serjeant",,"AH","20 (assumed)", +"serjeant5498","O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)","pKa1",7.9,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","S50",,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Trimethylenedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5498","O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)","pKa2",10.27,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","S50",,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Trimethylenedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5498","O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)","pKa1",8.02,20,"I=0.1(KNO3)","E3bg","Approximate","A54","Thermodynamic quantities are also given",,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Trimethylenedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5498","O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)","pKa2",10.46,20,"I=0.1(KNO3)","E3bg","Approximate","A54","Thermodynamic quantities are also given",,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Trimethylenedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5498","O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)","pKaH2",2.3,20,"I=1.0((CH3)4NCl), concentration constants","E3bg","Uncertain","A55",,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Trimethylenedinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant5498","O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)","pKaH1",2.55,20,"I=1.0((CH3)4NCl), concentration constants","E3bg","Uncertain","A55",,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Trimethylenedinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant5498","O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)","pKa1",7.8,20,"Values in other salt solutions are also given","E3bg","Approximate","A55",,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Trimethylenedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)","salt" +"serjeant5498","O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)","pKa2",10.23,20,"Values in other salt solutions are also given","E3bg","Approximate","A55",,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Trimethylenedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)","salt" +"serjeant5501","CN(C)C12CCC(C(=O)O)(CC1)CC2","InChI=1S/C11H19NO2/c1-12(2)11-6-3-10(4-7-11,5-8-11)9(13)14/h3-8H2,1-2H3,(H,13,14)","pKa1",4.083,25,,"E3bg","Approximate","W29","Values in mixed solvents are also given",,"bicyclo[2.2.2]octane-1-carboxylic acid, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5502","CCCCn1c(=O)[nH]c(=O)n(CCCC)c1=O","InChI=1S/C11H19N3O3/c1-3-5-7-13-9(15)12-10(16)14(11(13)17)8-6-4-2/h3-8H2,1-2H3,(H,12,15,16)","pKa1",7.82,,"Conditions not stated",,"Uncertain","A73",,,"1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5503","S=C(S)N(C1CCCC1)C1CCCC1","InChI=1S/C11H19NS2/c13-11(14)12(9-5-1-2-6-9)10-7-3-4-8-10/h9-10H,1-8H2,(H,13,14)","pKa1",9.71,,"C=0.1","E",,"T65",,,"methanedithioic acid, N,N-dicyclopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N,N-dicyclopentyl","serjeant",,"A",, +"serjeant5505","O=C(O)CCCCCCCCCCS(=O)(=O)O","InChI=1S/C11H22O5S/c12-11(13)9-7-5-3-1-2-4-6-8-10-17(14,15)16/h1-10H2,(H,12,13)(H,14,15,16)","pKa2",5.21,25,"C=0.015-0.02, I=0.06-0.07, mixed constant","E3bg","Approximate","B58",,,"undecanoic acid, 11-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5506","CCCCP(=O)(CCCC)C(C)(O)C(=O)O","InChI=1S/C11H23O4P/c1-4-6-8-16(15,9-7-5-2)11(3,14)10(12)13/h14H,4-9H2,1-3H3,(H,12,13)","pKa1",2.94,25,"C=0.01, I=0.1","E3bg","Uncertain","T53",,,"propanoic acid, 2-(dibutylphosphinyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5506","CCCCP(=O)(CCCC)C(C)(O)C(=O)O","InChI=1S/C11H23O4P/c1-4-6-8-16(15,9-7-5-2)11(3,14)10(12)13/h14H,4-9H2,1-3H3,(H,12,13)","pKa2",11.6,25,"C=0.01, I=0.1","E3bg","Uncertain","T53",,,"propanoic acid, 2-(dibutylphosphinyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5507","O=C(O)CCCCCCCCCCP(=O)(O)O","InChI=1S/C11H23O5P/c12-11(13)9-7-5-3-1-2-4-6-8-10-17(14,15)16/h1-10H2,(H,12,13)(H2,14,15,16)","pKa1(COOH)",5,"not_stated","C=0.04","E3bg","Uncertain","C38",,,"undecanoic acid, 11-phosphono-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5507","O=C(O)CCCCCCCCCCP(=O)(O)O","InChI=1S/C11H23O5P/c12-11(13)9-7-5-3-1-2-4-6-8-10-17(14,15)16/h1-10H2,(H,12,13)(H2,14,15,16)","pKa2",8.25,"not_stated","C=0.04","E3bg","Uncertain","C38",,,"undecanoic acid, 11-phosphono-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5508","Oc1c(Br)cc(N=Nc2ncc(Br)cc2Br)c(O)c1Br","InChI=1S/C11H5Br4N3O2/c12-4-1-6(14)11(16-3-4)18-17-7-2-5(13)9(19)8(15)10(7)20/h1-3,19-20H","pKa2",12.2,"not_stated","I=0.1(NaClO4), mixed constant","O5","Uncertain","B185",,,"1,3-Benzenediol, 2,4-dibromo-6-(3,5-dibromo-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5509","Oc1c(Br)cc(N=Nc2ccccn2)c(O)c1Br","InChI=1S/C11H7Br2N3O2/c12-6-5-7(11(18)9(13)10(6)17)15-16-8-3-1-2-4-14-8/h1-5,17-18H","pKa2",12.2,"not_stated","I=0.mixed constant","O5","Uncertain","B185",,,"1,3-Benzenediol, 2,4-dibromo-6-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5510","Oc1ccc(N=Nc2ncc(Br)cc2Br)c(O)c1","InChI=1S/C11H7Br2N3O2/c12-6-3-8(13)11(14-5-6)16-15-9-2-1-7(17)4-10(9)18/h1-5,17-18H","pKa2",12.1,"not_stated","I=0.1(NaClO4), mixed constant","O5","Uncertain","B185",,,"1,3-Benzenediol, 4-(3,5-dibromo-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5511","O=c1cc(-c2ccccc2)cc(Cl)[nH]1","InChI=1S/C11H8ClNO/c12-10-6-9(7-11(14)13-10)8-4-2-1-3-5-8/h1-7H,(H,13,14)","pKaH1",-0.1,20,"C=0.00005","O6","Uncertain","S74",,,"pyridin-2(1H)-one, 6-chloro-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5511","O=c1cc(-c2ccccc2)cc(Cl)[nH]1","InChI=1S/C11H8ClNO/c12-10-6-9(7-11(14)13-10)8-4-2-1-3-5-8/h1-7H,(H,13,14)","pKa1",7.32,20,"C=0.00005","O5","Approximate","S74",,,"pyridin-2(1H)-one, 6-chloro-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant5512","Oc1ccc(N=Nc2ccc(Br)cn2)c(O)c1","InChI=1S/C11H8BrN3O2/c12-7-1-4-11(13-6-7)15-14-9-3-2-8(16)5-10(9)17/h1-6,16-17H","pKa2",11.5,"not_stated","I=0.1(NaClO4), mixed constant","O5","Uncertain","B185",,,"1,3-Benzenediol, 4-(5-bromo-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5512","Oc1ccc(N=Nc2ccc(Br)cn2)c(O)c1","InChI=1S/C11H8BrN3O2/c12-7-1-4-11(13-6-7)15-14-9-3-2-8(16)5-10(9)17/h1-6,16-17H","pKa2",12.01,"not_stated","Mixed constant","O5","Uncertain","B182",,,"1,3-Benzenediol, 4-(5-bromo-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5513","O=C(c1cccs1)N(O)c1ccccc1","InChI=1S/C11H9NO2S/c13-11(10-7-4-8-15-10)12(14)9-5-2-1-3-6-9/h1-8,14H","pKa1",7.54,25,"C=0.001, I=0.1 (KCl)","E3bg","Approximate","F31",,,"2-Thiophenecarbohydroxamic acid, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5513","O=C(c1cccs1)N(O)c1ccccc1","InChI=1S/C11H9NO2S/c13-11(10-7-4-8-15-10)12(14)9-5-2-1-3-6-9/h1-8,14H","pKa1",7.5,25,"I=1.0 (KCl)","E3bg","Approximate","F31",,,"2-Thiophenecarbohydroxamic acid, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant5514","COc1ccc(C=C2SC(=S)NC2=O)cc1","InChI=1S/C11H9NO2S2/c1-14-8-4-2-7(3-5-8)6-9-10(13)12-11(15)16-9/h2-6H,1H3,(H,12,13,15)","pKa1",7.76,20,"I=0.1(NaClO4)","DIS","Uncertain","N17",,,"thiazolidin-4-one, 5-(4-methoxybenzylidene)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5515","O=[N+]([O-])c1ccc(Nc2ccc(S(=O)(=O)O)cc2)nc1","InChI=1S/C11H9N3O5S/c15-14(16)9-3-6-11(12-7-9)13-8-1-4-10(5-2-8)20(17,18)19/h1-7H,(H,12,13)(H,17,18,19)","pKa1",14.21,20,"C=0.001. In aq. NaOH, Ho scale","O7","Uncertain","H6",,,"benzenesulfonic acid, 4-(5-nitro-2-pyridyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5516","O=S(=O)(Nc1ccccn1)c1ccccc1","InChI=1S/C11H10N2O2S/c14-16(15,10-6-2-1-3-7-10)13-11-8-4-5-9-12-11/h1-9H,(H,12,13)","pK(SO2NH)",8.2,20,"C=0.0025, I=0.1(KCl), mixed constant","E3bg","Approximate","W34",,,"benzenesulfonamide, N-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant5517","C[n+]1ccc(C=NO)c2ccccc21.[I-]","InChI=1S/C11H10N2O.HI/c1-13-7-6-9(8-12-14)10-4-2-3-5-11(10)13;/h2-8H,1H3;1H","pKa1",8.3,"not_stated","C=0.04","E3bg","Uncertain","W36",,,"1-Methylquinolinium iodide, 4-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5518","Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1","InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)","pK(SO2NH)",8.48,20,"C=0.0025, I=0.1 (KCl), mixed constant","E3bg","Approximate","W34",,,"benzenesulfonamide, 4-amino-N(S)-(2-pyridyl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"other",, +"serjeant5519","CC(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)O","InChI=1S/C11H11I2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)","pKaH1",4.13,25,"C=0.0012","E3bg","Approximate","M69",,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3,5-diiodophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5519","CC(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)O","InChI=1S/C11H11I2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)","pKa1",7.12,25,"C=0.0012","E3bg","Approximate","M69",,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3,5-diiodophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5520","Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1","InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)","pK(SO2NH)",6.84,20,"C=0.0025, I=0.1(KCl), mixed constant","E3bg","Approximate","W34",,,"benzenesulfonamide, 4-amino-N(S)-(4-methylpyrimidin-2-yl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"other",, +"serjeant5521","CC(=O)NC(Cc1ccc(O)c(I)c1)C(=O)O","InChI=1S/C11H12INO4/c1-6(14)13-9(11(16)17)5-7-2-3-10(15)8(12)4-7/h2-4,9,15H,5H2,1H3,(H,13,14)(H,16,17)","pKaH1",3.19,25,"C=0.0012","E3bg","Approximate","M69",,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3-iodophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5521","CC(=O)NC(Cc1ccc(O)c(I)c1)C(=O)O","InChI=1S/C11H12INO4/c1-6(14)13-9(11(16)17)5-7-2-3-10(15)8(12)4-7/h2-4,9,15H,5H2,1H3,(H,13,14)(H,16,17)","pKa1",8.83,25,"C=0.0012","E3bg","Approximate","M69",,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3-iodophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5522","C=C(Br)CC1(C(C)CC)C(=O)NC(=O)NC1=O","InChI=1S/C11H15BrN2O3/c1-4-6(2)11(5-7(3)12)8(15)13-10(17)14-9(11)16/h6H,3-5H2,1-2H3,(H2,13,14,15,16,17)","pKa1",7.71,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-bromoallyl)-5-(1-methylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5524","C[N+](C)(C)c1cccc(CC(=O)O)c1.[I-]","InChI=1S/C11H15NO2.HI/c1-12(2,3)10-6-4-5-9(7-10)8-11(13)14;/h4-7H,8H2,1-3H3;1H","pKa1",3.66,25,,"E3ag","Approximate","H49","Values in mixed solvents are also given",,"N,N,N-Trimethyl(3-carboxymethyl)anilinium iodide","['manual_inconsistent']",1,"Acetic acid, 2-(3-trimethylammoniophenyl)-, iodide","serjeant",,"A",, +"serjeant5525","C[N+](C)(C)c1ccc(CC(=O)O)cc1.[I-]","InChI=1S/C11H15NO2.HI/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14;/h4-7H,8H2,1-3H3;1H","pKa1",3.75,25,,"E3ag","Approximate","H49","Values in mixed solvents are also given",,"N,N,N-Trimethyl(4-carboxymethyl)anilinium iodide","['manual_inconsistent']",1,"Acetic acid, 2-(4-trimethylammoniophenyl)-, iodide","serjeant",,"A",, +"serjeant5526","C=CCC1(CCCC)C(=O)NC(=S)NC1=O","InChI=1S/C11H16N2O2S/c1-3-5-7-11(6-4-2)8(14)12-10(16)13-9(11)15/h4H,2-3,5-7H2,1H3,(H2,12,13,14,15,16)","pKa1",7.27,28,"2% ethanol","O5","Uncertain","S14",,,"pyrimidine-4,6(1H,5H)-dione, 5-allyl-5-butyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5526","C=CCC1(CCCC)C(=O)NC(=S)NC1=O","InChI=1S/C11H16N2O2S/c1-3-5-7-11(6-4-2)8(14)12-10(16)13-9(11)15/h4H,2-3,5-7H2,1H3,(H2,12,13,14,15,16)","pKa2",11.94,28,"2% ethanol","O5","Uncertain","S14",,,"pyrimidine-4,6(1H,5H)-dione, 5-allyl-5-butyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5532","C[N+](C)(C)CCc1ccccc1O.[I-]","InChI=1S/C11H17NO.HI/c1-12(2,3)9-8-10-6-4-5-7-11(10)13;/h4-7H,8-9H2,1-3H3;1H","pKa1",9.57,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","E20",,,"N,N,N-Trimethyl 2-(2-hydroxyphenyl)ethylammonium iodide","['OPSIN_name1', 'chemaxon_name1']",2,"Phenol, 2-(2-N,N,N-trimethylammonioethyl)-, iodide","serjeant",,"A",, +"serjeant5533","C[N+](C)(C)CCc1cccc(O)c1.[I-]","InChI=1S/C11H17NO.HI/c1-12(2,3)8-7-10-5-4-6-11(13)9-10;/h4-6,9H,7-8H2,1-3H3;1H","pKa1",9.43,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","E20",,,"N,N,N-Trimethyl 2-(3-hydroxyphenyl)ethylammonium iodide","['OPSIN_name1', 'chemaxon_name1']",2,"Phenol, 2-(3-N,N,N-trimethylammonioethyl)-, iodide","serjeant",,"A",, +"serjeant5534","C[N+](C)(C)CCc1ccc(O)cc1.[I-]","InChI=1S/C11H17NO.HI/c1-12(2,3)9-8-10-4-6-11(13)7-5-10;/h4-7H,8-9H2,1-3H3;1H","pKa1",9.8,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","E20",,,"N,N,N-Trimethyl 2-(4-hydroxyphenyl)ethylammonium iodide","['OPSIN_name1', 'chemaxon_name1']",2,"Phenol, 2-(4-N,N,N-trimethylammonioethyl)-, iodide","serjeant",,"A",, +"serjeant5535","CCCC(C)C1(CC)C(=O)NC(=S)NC1=O","InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKa1",7.45,28,"2% ethanol","O5","Uncertain","S14",,,"pyrimidine-4,6(1H,5H)-dione, 5-ethyl-2,3-dihydro-5-(1-methylbutyl)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5535","CCCC(C)C1(CC)C(=O)NC(=S)NC1=O","InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKa2",12.31,28,"2% ethanol","O5","Uncertain","S14",,,"pyrimidine-4,6(1H,5H)-dione, 5-ethyl-2,3-dihydro-5-(1-methylbutyl)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5536","CCC(CC)C1(CC)C(=O)NC(=S)NC1=O","InChI=1S/C11H18N2O2S/c1-4-7(5-2)11(6-3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKa1",7.46,28,"2% ethanol","O5","Uncertain","S14",,,"pyrimidine-4,6(1H,5H)-dione, 5-ethyl-5-(1-ethylpropyl)-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5536","CCC(CC)C1(CC)C(=O)NC(=S)NC1=O","InChI=1S/C11H18N2O2S/c1-4-7(5-2)11(6-3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)","pKa2",12.36,28,"2% ethanol","O5","Uncertain","S14",,,"pyrimidine-4,6(1H,5H)-dione, 5-ethyl-5-(1-ethylpropyl)-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5539","CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]","InChI=1S/C11H21NO4.ClH/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4;/h9H,5-8H2,1-4H3;1H","pKa1",3.56,25,"C=0.01","E3bg","Approximate","Y5",,,"N,N,N-Trimethyl 2-butyryloxy-3-carboxypropylammonium chloride","['manual_inconsistent']",1,"Butylcarnitine; Butanoic acid, 3-butyryloxy-4-trimethylammonio-, chloride","serjeant",,"A",, +"serjeant5542","CC(=O)Nc1cc([As]2SCC(CO)S2)ccc1O","InChI=1S/C11H14AsNO3S2/c1-7(15)13-10-4-8(2-3-11(10)16)12-17-6-9(5-14)18-12/h2-4,9,14,16H,5-6H2,1H3,(H,13,15)","pKa1",9.5,,"Conditions not stated","E3bg","Uncertain","H44",,,"acetamide, N-[2-hydroxy-5-(4-hydroxymethyl-1,3,2-dithiaarsacyclopent-2-yl)]phenyl-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,"Arsthinol; Phenol, 2-acetylamino-4-(4-hydroxymethyl-1,3,2-dithiaarsacyclopent-2-yl)","serjeant",,"A",, +"serjeant5543","O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O","InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa1","~0.8",25,"I=0.06-0.35","E3bg, R3d, R4","Uncertain","W10",,,"Benzenehexacarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Mellitic acid","serjeant",,"A",, +"serjeant5543","O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O","InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa2",2.26,25,"I=0.06-0.35","E3bg, R3d, R4","Approximate","W10",,,"Benzenehexacarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Mellitic acid","serjeant",,"A","25 (assumed)", +"serjeant5543","O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O","InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa3",3.52,25,"I=0.06-0.35","E3bg, R3d, R4","Approximate","W10",,,"Benzenehexacarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Mellitic acid","serjeant",,"A","25 (assumed)", +"serjeant5543","O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O","InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa4",5.15,25,"I=0.06-0.35","E3bg, R3d, R4","Approximate","W10",,,"Benzenehexacarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Mellitic acid","serjeant",,"A","25 (assumed)", +"serjeant5543","O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O","InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa5",6.52,25,"I=0.06-0.35","E3bg, R3d, R4","Approximate","W10",,,"Benzenehexacarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Mellitic acid","serjeant",,"A","25 (assumed)", +"serjeant5543","O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O","InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa6",7.71,25,"I=0.06-0.35","E3bg, R3d, R4","Approximate","W10",,,"Benzenehexacarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Mellitic acid","serjeant",,"A","25 (assumed)", +"serjeant5544","O=C(O)c1cc(=O)cc(-c2ccccc2)o1","InChI=1S/C12H8O4/c13-9-6-10(8-4-2-1-3-5-8)16-11(7-9)12(14)15/h1-7H,(H,14,15)","pKa1",1.51,25,,"C1","Approximate","S10",,,"4H-Pyran-2-carboxylic acid, 4-oxo-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5545","O=C(O)C1=CC(C(=O)O)=CC(C(=O)O)=C(C(=O)O)C=C1","InChI=1S/C12H8O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-4H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa1",3.4,,"Conditions not stated","E3bg","Uncertain","L22",,,"Cyclooctatetraene-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5545","O=C(O)C1=CC(C(=O)O)=CC(C(=O)O)=C(C(=O)O)C=C1","InChI=1S/C12H8O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-4H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa2",3.93,,"Conditions not stated","E3bg","Uncertain","L22",,,"Cyclooctatetraene-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5545","O=C(O)C1=CC(C(=O)O)=CC(C(=O)O)=C(C(=O)O)C=C1","InChI=1S/C12H8O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-4H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa3",4.72,,"Conditions not stated","E3bg","Uncertain","L22",,,"Cyclooctatetraene-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5545","O=C(O)C1=CC(C(=O)O)=CC(C(=O)O)=C(C(=O)O)C=C1","InChI=1S/C12H8O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-4H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa4",5.98,,"Conditions not stated","E3bg","Uncertain","L22",,,"Cyclooctatetraene-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5546","O=C(O)C1=CC(C(=O)O)=CC(C(=O)O)=CC(C(=O)O)=C1","InChI=1S/C12H8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa1",4.5,,"Conditions not stated","E3bg","Uncertain","L22",,,"Cyclooctatetraene-1,3,5,7-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5547","Oc1ccccc1-c1ccccc1","InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H","pKa1",10.01,20,"C=0.0001, mixed constant","O5","Approximate","M128",,,"Biphenyl-2-ol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5547","Oc1ccccc1-c1ccccc1","InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H","pKa1",11.27,,"C=0.0001, mixed constant","E",,"D49",,,"Biphenyl-2-ol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5548","O=C(O)Cc1cccc2ccccc12","InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)","pKa1",4.23,25,"C=0.002","E3bg","Approximate","B154",,,"acetic acid, 2-(1-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5548","O=C(O)Cc1cccc2ccccc12","InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)","pKa1",4.22,20,"I=0.0005","E3bg","Approximate","P31",,,"acetic acid, 2-(1-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5548","O=C(O)Cc1cccc2ccccc12","InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)","pKa1",4.04,20,"I=1.0(KNO3)","E3bg","Approximate","P31",,,"acetic acid, 2-(1-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant5549","O=C(O)Cc1ccc2ccccc2c1","InChI=1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)","pKa1",4.3,25,"C=0.002","E3bg","Approximate","B154",,,"acetic acid, 2-(2-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5550","Oc1ccccc1-c1ccccc1O","InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H","pKa1",7.56,20,"C=0.02, mixed constants","E3bg","Approximate","M128",,,"Biphenyl-2,2'-diol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5550","Oc1ccccc1-c1ccccc1O","InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H","pKa2",11.8,20,"C=0.02, mixed constants","E3bg","Uncertain","M128",,,"Biphenyl-2,2'-diol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20 (assumed)", +"serjeant5550","Oc1ccccc1-c1ccccc1O","InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H","pKa1",7.56,25,"C=0.0001","O5","Approximate","G31",,,"Biphenyl-2,2'-diol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5550","Oc1ccccc1-c1ccccc1O","InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H","pKa1",8.36,25,"C=0.0001","O5","Approximate","G31",,,"Biphenyl-2,2'-diol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant5551","Cc1ccc2ccccc2c1C(=O)O","InChI=1S/C12H10O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3,(H,13,14)","pKa1",3.034,25,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5551","Cc1ccc2ccccc2c1C(=O)O","InChI=1S/C12H10O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3,(H,13,14)","pKa1",2.776,15,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5551","Cc1ccc2ccccc2c1C(=O)O","InChI=1S/C12H10O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3,(H,13,14)","pKa1",2.854,20,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5551","Cc1ccc2ccccc2c1C(=O)O","InChI=1S/C12H10O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3,(H,13,14)","pKa1",3.227,30,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5551","Cc1ccc2ccccc2c1C(=O)O","InChI=1S/C12H10O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3,(H,13,14)","pKa1",3.334,35,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5551","Cc1ccc2ccccc2c1C(=O)O","InChI=1S/C12H10O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3,(H,13,14)","pKa1",3.409,40,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5552","Cc1cc(C(=O)O)c2ccccc2c1","InChI=1S/C12H10O2/c1-8-6-9-4-2-3-5-10(9)11(7-8)12(13)14/h2-7H,1H3,(H,13,14)","pKa1",3.72,25,,"O5","Uncertain","C79",,,"1-Naphthoic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5553","COC(=O)c1cc(O)cc2ccccc12","InChI=1S/C12H10O3/c1-15-12(14)11-7-9(13)6-8-4-2-3-5-10(8)11/h2-7,13H,1H3","pKa1",8.88,25,"C=0.001","O5","Approximate","B155",,,"Methyl 3-hydroxy-1-naphthocarboxylate","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5554","COC(=O)c1cc(O)c2ccccc2c1","InChI=1S/C12H10O3/c1-15-12(14)9-6-8-4-2-3-5-10(8)11(13)7-9/h2-7,13H,1H3","pKa1",8.75,25,"C=0.001","O5","Approximate","B155",,,"Methyl 4-hydroxy-2-naphthocarboxylate","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5555","COc1ccc(C(=O)O)c2ccccc12","InChI=1S/C12H10O3/c1-15-11-7-6-10(12(13)14)8-4-2-3-5-9(8)11/h2-7H,1H3,(H,13,14)","pKa1",4.31,25,,"O5","Uncertain","C79",,,"1-Naphthoic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5556","COc1cc2ccccc2cc1C(=O)O","InChI=1S/C12H10O3/c1-15-11-7-9-5-3-2-4-8(9)6-10(11)12(13)14/h2-7H,1H3,(H,13,14)","pKa1",3.8,25,"C=0.00004 to 0.00007","C1","Uncertain","B123",,,"2-Naphthoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5557","Oc1ccc(-c2ccc(O)cc2O)c(O)c1","InChI=1S/C12H10O4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6,13-16H","pKa1",7.44,20,"C=0.02, mixed constants","E3bg","Approximate","M128",,,"2,2',4,4'-Biphenyltetrol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5557","Oc1ccc(-c2ccc(O)cc2O)c(O)c1","InChI=1S/C12H10O4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6,13-16H","pKa2",10.1,20,"C=0.02, mixed constants","E3bg","Approximate","M128",,,"2,2',4,4'-Biphenyltetrol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5558","CC(=O)c1c(O)ccc2c(C)cc(=O)oc12","InChI=1S/C12H10O4/c1-6-5-10(15)16-12-8(6)3-4-9(14)11(12)7(2)13/h3-5,14H,1-2H3","pKa1",7.17,25,"C=0.0001","O5","Approximate","M63",,,"2H-Chromen-2-one, 8-acetyl-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5559","Cc1cc(=O)oc2cc(O)c(CC(=O)O)cc12","InChI=1S/C12H10O5/c1-6-2-12(16)17-10-5-9(13)7(3-8(6)10)4-11(14)15/h2-3,5,13H,4H2,1H3,(H,14,15)","pKa2",8.09,25,"C=0.0001","O5","Approximate","M63",,,"acetic acid, 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5560","CCc1cc2c(C)cc(=O)oc2cc1O","InChI=1S/C12H12O3/c1-3-8-5-9-7(2)4-12(14)15-11(9)6-10(8)13/h4-6,13H,3H2,1-2H3","pKa1",8.01,25,"C=0.0001","O5","Approximate","M63",,,"2H-Chromen-2-one, 6-ethyl-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5561","CC#CC#CC=C=CC(O)CCC(=O)O","InChI=1S/C12H12O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h6,8,11,13H,9-10H2,1H3,(H,14,15)","pKa1",4.9,,"Conditions not stated","O5(?)","Uncertain","B169c",,,"dodeca-5,6-diene-8,10-diynoic acid, 4-hydroxy-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,"Odyssic acid","serjeant",,"A",, +"serjeant5562a","C[C@@]1([C@](C1)(C(=O)O)C1=CC=CC=C1)C(=O)O","InChI=1S/C12H12O4/c1-11(9(13)14)7-12(11,10(15)16)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/t11-,12-/m0/s1","pKa1",3.84,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5562a","C[C@@]1([C@](C1)(C(=O)O)C1=CC=CC=C1)C(=O)O","InChI=1S/C12H12O4/c1-11(9(13)14)7-12(11,10(15)16)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/t11-,12-/m0/s1","pKa2",6.28,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5562b","C[C@@]1([C@@](C1)(C(=O)O)C1=CC=CC=C1)C(=O)O","InChI=1S/C12H12O4/c1-11(9(13)14)7-12(11,10(15)16)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/t11-,12+/m0/s1","pKa1",3.61,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant5562b","C[C@@]1([C@@](C1)(C(=O)O)C1=CC=CC=C1)C(=O)O","InChI=1S/C12H12O4/c1-11(9(13)14)7-12(11,10(15)16)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/t11-,12+/m0/s1","pKa2",5.33,20,,"E3bg","Approximate","M12",,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant5563","O=C(O)c1ccc(C2CCCC2)cc1","InChI=1S/C12H14O2/c13-12(14)11-7-5-10(6-8-11)9-3-1-2-4-9/h5-9H,1-4H2,(H,13,14)","pKa1",4.21,,"Conditions not stated","O5","Uncertain","S62",,,"benzoic acid, 4-cyclopentyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5564a","CC(=CC(=O)O)c1cc(C)cc(C)c1O","InChI=1S/C12H14O3/c1-7-4-9(3)12(15)10(5-7)8(2)6-11(13)14/h4-6,15H,1-3H3,(H,13,14)","pKa1",4.54,30,"Estimated value of mixed constant",,"Uncertain","H37",,,"2-Butenoic acid, 3-(2-hydroxy-3,5-dimethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5565","CCOC(=O)C(C(C)=O)c1ccccc1","InChI=1S/C12H14O3/c1-3-15-12(14)11(9(2)13)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3","pKa1",10.43,25.7,,"O5","Uncertain","R53",,,"Ethyl 3-oxo-2-phenylbutanoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5565","CCOC(=O)C(C(C)=O)c1ccccc1","InChI=1S/C12H14O3/c1-3-15-12(14)11(9(2)13)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3","pKa1",10.55,20.4,,"E3bg","Uncertain","R53",,,"Ethyl 3-oxo-2-phenylbutanoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5566","CCOC(=O)CC(=O)c1ccc(C)cc1","InChI=1S/C12H14O3/c1-3-15-12(14)8-11(13)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3","pKa1",10.73,20,,"O5","Approximate","E26",,,"Ethyl 3-oxo-3-(p-tolyl)propanoate","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5567","CC(CC(=O)O)(Cc1ccccc1)C(=O)O","InChI=1S/C12H14O4/c1-12(11(15)16,8-10(13)14)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)(H,15,16)","pKa1",4.14,20,,"E3bg","Approximate","F28",,,"butanedioic acid, 2-benzyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5567","CC(CC(=O)O)(Cc1ccccc1)C(=O)O","InChI=1S/C12H14O4/c1-12(11(15)16,8-10(13)14)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)(H,15,16)","pKa2",6.49,20,,"E3bg","Approximate","F28",,,"butanedioic acid, 2-benzyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5568","CCC(CC(=O)O)(C(=O)O)c1ccccc1","InChI=1S/C12H14O4/c1-2-12(11(15)16,8-10(13)14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14)(H,15,16)","pKa1",3.47,20,,"E3bg","Approximate","F28",,,"butanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5568","CCC(CC(=O)O)(C(=O)O)c1ccccc1","InChI=1S/C12H14O4/c1-2-12(11(15)16,8-10(13)14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14)(H,15,16)","pKa2",6.52,20,,"E3bg","Approximate","F28",,,"butanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5569","COC(=O)C(C)(CC(=O)O)c1ccccc1","InChI=1S/C12H14O4/c1-12(8-10(13)14,11(15)16-2)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,14)","pKa1",4.46,20,,"E3bg","Approximate","F28",,,"butanoic acid, 3-methoxycarbonyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5570","COC(=O)CC(C)(C(=O)O)c1ccccc1","InChI=1S/C12H14O4/c1-12(11(14)15,8-10(13)16-2)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,14,15)","pKa1",4.15,20,,"E3bg","Approximate","F28",,,"butanoic acid, 4-methoxy-2-methyl-4-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5571","CCOC(=O)CC(=O)c1ccc(OC)cc1","InChI=1S/C12H14O4/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9/h4-7H,3,8H2,1-2H3","pKa1",11.12,20,,"O5","Approximate","E26",,,"Ethyl 3-(p-methoxyphenyl)-3-oxopropanoate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5572","CC(CC(=O)O)(CC(=O)O)c1ccccc1","InChI=1S/C12H14O4/c1-12(7-10(13)14,8-11(15)16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)(H,15,16)","pKa1",4.12,25,"C=0.00125, mixed constants","E3bg","Approximate","B146",,,"pentanedioic acid, 3-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5572","CC(CC(=O)O)(CC(=O)O)c1ccccc1","InChI=1S/C12H14O4/c1-12(7-10(13)14,8-11(15)16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)(H,15,16)","pKa2",6.17,25,"C=0.00125, mixed constants","E3bg","Approximate","B146",,,"pentanedioic acid, 3-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5573","CCC(C(=O)O)(C(=O)O)c1cccc(C)c1","InChI=1S/C12H14O4/c1-3-12(10(13)14,11(15)16)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,13,14)(H,15,16)","pKa2",7.21,25,"C=0.005, I=0.1","E3bg","Approximate","F47",,,"propanedioic acid, 2-ethyl-2-(3-methylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5573","CCC(C(=O)O)(C(=O)O)c1cccc(C)c1","InChI=1S/C12H14O4/c1-3-12(10(13)14,11(15)16)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,13,14)(H,15,16)","pKa2",7.24,33,"C=0.005, I=0.1","E3bg","Approximate","F47",,,"propanedioic acid, 2-ethyl-2-(3-methylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5574","CCC(C(=O)O)(C(=O)O)c1ccc(C)cc1","InChI=1S/C12H14O4/c1-3-12(10(13)14,11(15)16)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,13,14)(H,15,16)","pKa2",7.26,25,"C=0.005, I=0.1","E3bg","Approximate","F47",,,"propanedioic acid, 2-ethyl-2-(4-methylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5574","CCC(C(=O)O)(C(=O)O)c1ccc(C)cc1","InChI=1S/C12H14O4/c1-3-12(10(13)14,11(15)16)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,13,14)(H,15,16)","pKa2",7.29,33,"C=0.005, I=0.1","E3bg","Approximate","F47",,,"propanedioic acid, 2-ethyl-2-(4-methylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5575","CCC(C(=O)O)(C(=O)O)c1ccc(OC)cc1","InChI=1S/C12H14O5/c1-3-12(10(13)14,11(15)16)8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3,(H,13,14)(H,15,16)","pKa2",7.24,25,"C=0.005, I=0.1","E3bg","Approximate","F47",,,"propanedioic acid, 2-ethyl-2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5575","CCC(C(=O)O)(C(=O)O)c1ccc(OC)cc1","InChI=1S/C12H14O5/c1-3-12(10(13)14,11(15)16)8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3,(H,13,14)(H,15,16)","pKa2",7.27,33,"C=0.005, I=0.1","E3bg","Approximate","F47",,,"propanedioic acid, 2-ethyl-2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5576","O=C(O)C1C=CC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1","InChI=1S/C12H14O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-2,5-8H,3-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa1",3.4,,"Conditions not stated","E3bg","Very uncertain","L22",,,"3-Cyclooctene-1,2,5,7-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5576","O=C(O)C1C=CC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1","InChI=1S/C12H14O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-2,5-8H,3-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa2",4.3,,"Conditions not stated","E3bg","Very uncertain","L22",,,"3-Cyclooctene-1,2,5,7-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5576","O=C(O)C1C=CC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1","InChI=1S/C12H14O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-2,5-8H,3-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa3",5.3,,"Conditions not stated","E3bg","Very uncertain","L22",,,"3-Cyclooctene-1,2,5,7-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5576","O=C(O)C1C=CC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1","InChI=1S/C12H14O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-2,5-8H,3-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa4",6.8,,"Conditions not stated","E3bg","Very uncertain","L22",,,"3-Cyclooctene-1,2,5,7-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5577","CC(CCCC(=O)O)c1ccccc1","InChI=1S/C12H16O2/c1-10(6-5-9-12(13)14)11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9H2,1H3,(H,13,14)","pKa1",4.8,25,,"E3bg","Uncertain","C57",,,"hexanoic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5578","CCCCc1ccc(C(O)C(=O)O)cc1","InChI=1S/C12H16O3/c1-2-3-4-9-5-7-10(8-6-9)11(13)12(14)15/h5-8,11,13H,2-4H2,1H3,(H,14,15)","pKa1",3.58,25,"C=0.01, mixed constant","E3bg","Uncertain","K36",,,"acetic acid, 2-(4-butylphenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5579","CCCC(=O)c1c(O)oc(CCC)cc1=O","InChI=1S/C12H16O4/c1-3-5-8-7-10(14)11(12(15)16-8)9(13)6-4-2/h7,15H,3-6H2,1-2H3","pKa1",5.47,20,"C=0.001-0.0025","E3bg","Approximate","A37",,,"4H-Pyran-4-one, 3-butyryl-2-hydroxy-6-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5580","O=C(O)C1CCC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1","InChI=1S/C12H16O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h5-8H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa1",3.5,,"Conditions not stated","E3bg","Very uncertain","L22",,,"Cyclooctane-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5580","O=C(O)C1CCC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1","InChI=1S/C12H16O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h5-8H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa2",4.45,,"Conditions not stated","E3bg","Very uncertain","L22",,,"Cyclooctane-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5580","O=C(O)C1CCC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1","InChI=1S/C12H16O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h5-8H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa3",5.2,,"Conditions not stated","E3bg","Very uncertain","L22",,,"Cyclooctane-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5580","O=C(O)C1CCC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1","InChI=1S/C12H16O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h5-8H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","pKa4",6.35,,"Conditions not stated","E3bg","Very uncertain","L22",,,"Cyclooctane-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5581","CCCCc1cc(C)c(O)cc1C","InChI=1S/C12H18O/c1-4-5-6-11-7-10(3)12(13)8-9(11)2/h7-8,13H,4-6H2,1-3H3","pKa1",10.74,20,,"O5","Approximate","D30",,,"phenol, 4-butyl-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5582","Cc1cc(C)c(O)c(C(C)(C)C)c1","InChI=1S/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H3","pKa1",12.04,20,,"O5","Approximate","D30",,,"phenol, 2-tert-butyl-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5583","CC(C)c1cccc(C(C)C)c1O","InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3","pKa1",11.1,20,,"O5","Approximate","D30",,,"phenol, 2,6-diisopropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5584","CCCc1ccc(O)c(CCC)c1","InChI=1S/C12H18O/c1-3-5-10-7-8-12(13)11(9-10)6-4-2/h7-9,13H,3-6H2,1-2H3","pKa1",10.91,20,,"O5","Approximate","D30",,,"phenol, 2,4-dipropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5585","CCCc1cccc(CCC)c1O","InChI=1S/C12H18O/c1-3-6-10-8-5-9-11(7-4-2)12(10)13/h5,8-9,13H,3-4,6-7H2,1-2H3","pKa1",11.25,20,,"O5","Approximate","D30",,,"phenol, 2,6-dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5586","CCc1c(O)ccc(C(C)C)c1C","InChI=1S/C12H18O/c1-5-10-9(4)11(8(2)3)6-7-12(10)13/h6-8,13H,5H2,1-4H3","pKa1",10.85,20,"2% ethanol","O5","Approximate","D29",,,"phenol, 2-ethyl-4-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5587","CCc1cc(C(C)C)c(O)cc1C","InChI=1S/C12H18O/c1-5-10-7-11(8(2)3)12(13)6-9(10)4/h6-8,13H,5H2,1-4H3","pKa1",10.01,20,"2% ethanol","O5","Approximate","D29",,,"phenol, 4-ethyl-2-isopropyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5588","CCCCCCc1ccccc1O","InChI=1S/C12H18O/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h6-7,9-10,13H,2-5,8H2,1H3","pKa1",10.66,20,"Extrapolated value",,"Uncertain","D30",,,"phenol, 2-hexyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5589","O=C(O)C1(OC2(C(=O)O)CCCC2)CCCC1","InChI=1S/C12H18O5/c13-9(14)11(5-1-2-6-11)17-12(10(15)16)7-3-4-8-12/h1-8H2,(H,13,14)(H,15,16)","pKa1",3.3,20,"C=0.005-0.01","E3bg, R3c","Approximate","K47",,,"Oxybis(1-cyclopentanecarboxylic acid)","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5589","O=C(O)C1(OC2(C(=O)O)CCCC2)CCCC1","InChI=1S/C12H18O5/c13-9(14)11(5-1-2-6-11)17-12(10(15)16)7-3-4-8-12/h1-8H2,(H,13,14)(H,15,16)","pKa2",6,20,"C=0.005-0.01","E3bg, R3c","Approximate","K47",,,"Oxybis(1-cyclopentanecarboxylic acid)","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5590b","CC(C)(C)C1CCC(C(=O)O)C(C(=O)O)C1","InChI=1S/C12H20O4/c1-12(2,3)7-4-5-8(10(13)14)9(6-7)11(15)16/h7-9H,4-6H2,1-3H3,(H,13,14)(H,15,16)","pKa1",4.29,25,"C=0.0005, mixed constants","E3bg, R3d","Approximate","S68",,,"1,2-Cyclohexanedicarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5590b","CC(C)(C)C1CCC(C(=O)O)C(C(=O)O)C1","InChI=1S/C12H20O4/c1-12(2,3)7-4-5-8(10(13)14)9(6-7)11(15)16/h7-9H,4-6H2,1-3H3,(H,13,14)(H,15,16)","pKa2",6.08,25,"C=0.0005, mixed constants","E3bg, R3d","Approximate","S68",,,"1,2-Cyclohexanedicarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5591","CC(C)(C)C(C(=O)O)C(C(=O)O)C(C)(C)C","InChI=1S/C12H22O4/c1-11(2,3)7(9(13)14)8(10(15)16)12(4,5)6/h7-8H,1-6H3,(H,13,14)(H,15,16)","pKa1",2.2,25,"racemic","E3bg","Approximate","G22",,,"butanedioic acid, 2,3-di-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5591","CC(C)(C)C(C(=O)O)C(C(=O)O)C(C)(C)C","InChI=1S/C12H22O4/c1-11(2,3)7(9(13)14)8(10(15)16)12(4,5)6/h7-8H,1-6H3,(H,13,14)(H,15,16)","pKa2",10.25,25,"racemic","E3bg","Approximate","G22",,,"butanedioic acid, 2,3-di-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5591","CC(C)(C)C(C(=O)O)C(C(=O)O)C(C)(C)C","InChI=1S/C12H22O4/c1-11(2,3)7(9(13)14)8(10(15)16)12(4,5)6/h7-8H,1-6H3,(H,13,14)(H,15,16)","pKa1",2.77,25,"racemic","E3bg","Approximate","G22",,,"butanedioic acid, 2,3-di-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant5591","CC(C)(C)C(C(=O)O)C(C(=O)O)C(C)(C)C","InChI=1S/C12H22O4/c1-11(2,3)7(9(13)14)8(10(15)16)12(4,5)6/h7-8H,1-6H3,(H,13,14)(H,15,16)","pKa2",10.92,25,"racemic","E3bg","Approximate","G22",,,"butanedioic acid, 2,3-di-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant5592","CCC(CC)(C(=O)O)C(CC)(CC)C(=O)O","InChI=1S/C12H22O4/c1-5-11(6-2,9(13)14)12(7-3,8-4)10(15)16/h5-8H2,1-4H3,(H,13,14)(H,15,16)","pKa1",3.39,25,,"E3bg","Approximate","G22",,,"butanedioic acid, tetraethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5592","CCC(CC)(C(=O)O)C(CC)(CC)C(=O)O","InChI=1S/C12H22O4/c1-5-11(6-2,9(13)14)12(7-3,8-4)10(15)16/h5-8H2,1-4H3,(H,13,14)(H,15,16)","pKa2",8.06,25,,"E3bg","Approximate","G22",,,"butanedioic acid, tetraethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5592","CCC(CC)(C(=O)O)C(CC)(CC)C(=O)O","InChI=1S/C12H22O4/c1-5-11(6-2,9(13)14)12(7-3,8-4)10(15)16/h5-8H2,1-4H3,(H,13,14)(H,15,16)","pKa1",4.29,25,,"E3bg","Approximate","G22",,,"butanedioic acid, tetraethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant5592","CCC(CC)(C(=O)O)C(CC)(CC)C(=O)O","InChI=1S/C12H22O4/c1-5-11(6-2,9(13)14)12(7-3,8-4)10(15)16/h5-8H2,1-4H3,(H,13,14)(H,15,16)","pKa2",8.5,25,,"E3bg","Approximate","G22",,,"butanedioic acid, tetraethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant5593","CCCCCCCCCCCC(=O)O","InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)","pKa1",5.3,20,"Titration of Na-salt-below c.m.c","E3bg","Uncertain","N42",,,"Dodecanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Lauric acid","serjeant",,"A",, +"serjeant5594","CC1(C)CCC(C2CCC(C)(C)N2)N1","InChI=1S/C12H24N2/c1-11(2)7-5-9(13-11)10-6-8-12(3,4)14-10/h9-10,13-14H,5-8H2,1-4H3","pKaH2",6.95,,"Conditions not stated","E3bg","Uncertain","B144",,,"2,2'-Bipyrrolidine, 5,5,5',5'-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5594","CC1(C)CCC(C2CCC(C)(C)N2)N1","InChI=1S/C12H24N2/c1-11(2)7-5-9(13-11)10-6-8-12(3,4)14-10/h9-10,13-14H,5-8H2,1-4H3","pKaH1",10.3,,"Conditions not stated","E3bg","Uncertain","B144",,,"2,2'-Bipyrrolidine, 5,5,5',5'-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5595","CC1(C)CC(C2CCC(C)(C)N2)CN1","InChI=1S/C12H24N2/c1-11(2)6-5-10(14-11)9-7-12(3,4)13-8-9/h9-10,13-14H,5-8H2,1-4H3","pKa1",9.2,5,"Conditions not stated","E3bg","Uncertain","B144",,,"2,3'-Bipyrrolidine, 5,5,5',5'-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5596","O=c1cnc2c(=O)[nH]c(=O)n(-c3ccccc3)c2[nH]1","InChI=1S/C12H8N4O3/c17-8-6-13-9-10(14-8)16(12(19)15-11(9)18)7-4-2-1-3-5-7/h1-6H,(H,14,17)(H,15,18,19)","pKa1",2.95,20,"C=0.001","E3bg","Approximate","P47",,,"pteridine-2,4,7(1H,3H,8H)-trione, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5596","O=c1cnc2c(=O)[nH]c(=O)n(-c3ccccc3)c2[nH]1","InChI=1S/C12H8N4O3/c17-8-6-13-9-10(14-8)16(12(19)15-11(9)18)7-4-2-1-3-5-7/h1-6H,(H,14,17)(H,15,18,19)","pKa2",9.46,20,"C=0.001","E3bg","Approximate","P47",,,"pteridine-2,4,7(1H,3H,8H)-trione, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5597","O=C(O)c1cc(=O)cc(-c2ccccc2)s1","InChI=1S/C12H8O3S/c13-9-6-10(8-4-2-1-3-5-8)16-11(7-9)12(14)15/h1-7H,(H,14,15)","pKa1",2.59,25,,"C1","Uncertain","S11",,,"4H-1-Thiapyran-2-carboxylic acid, 4-oxo-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5598","O=C(O)C(=O)C=S1SCC=C1c1ccccc1","InChI=1S/C12H10O3S2/c13-10(12(14)15)8-17-11(6-7-16-17)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,14,15)","pKa1",2.75,25,,"C1","Uncertain","S11",,,"propanoic acid, 2-oxo-3-(5-phenyl-1,2-dithiacyclopent-4-en-1-ylidene)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5599","O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1","InChI=1S/C12H8N2O5/c15-12-10(8-4-2-1-3-5-8)6-9(13(16)17)7-11(12)14(18)19/h1-7,15H","pKa1",3.848,25,"C=0.00002","O5a","Approximate","R30",,,"biphenyl-2-ol, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5600","Oc1cc(-c2ccccc2)ccc1Cl","InChI=1S/C12H9ClO/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8,14H","pKa1",8.07,25,"C=0.0001-0.0002, I=0.1, 0.5% ethanol, mixed constant","O5","Approximate","S76",,,"biphenyl-3-ol, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"0.5% ethanol" +"serjeant5601","Oc1ccccc1-c1ccc(Br)cc1","InChI=1S/C12H9BrO/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8,14H","pKa1",10.96,,,"E",,"D49",,,"biphenyl-2-ol, 4'-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5602","Oc1ccccc1-c1ccc(I)cc1","InChI=1S/C12H9IO/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8,14H","pKa1",10.92,,,"E",,"D49",,,"biphenyl-2-ol, 4'-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5603","O=C1C=CC(=Nc2ccc(O)cc2)C=C1","InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H","pKa1",8.1,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 4-(4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant5604","O=[N+]([O-])c1ccc(-c2ccccc2O)cc1","InChI=1S/C12H9NO3/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(15)16/h1-8,14H","pKa1",10.42,,,"E",,"D49",,,"biphenyl-2-ol, 4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5605","O=[N+]([O-])c1ccc(-c2ccccc2)cc1O","InChI=1S/C12H9NO3/c14-12-8-10(6-7-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H","pKa1",6.74,25,"C=0.00001-0.0001 I=0.1, mixed constant","O5","Approximate","H11",,,"biphenyl-3-ol, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5606","O=[N+]([O-])c1cc(-c2ccccc2)ccc1O","InChI=1S/C12H9NO3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H","pKa1",6.73,25,"C=0.0002, I=0.5, mixed constant","O5","Approximate","R15",,,"biphenyl-4-ol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5607","O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])cn1","InChI=1S/C12H9N3O4/c16-12(17)9-3-1-2-4-10(9)14-11-6-5-8(7-13-11)15(18)19/h1-7H,(H,13,14)(H,16,17)","pKa1(NH)",15.46,20,"C=0.001 In aq. NaOH, H_ scale","O7","Uncertain","H6",,,"benzoic acid, 2-(5-nitro-2-pyridyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5608","O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cn2)c1","InChI=1S/C12H9N3O4/c16-12(17)8-2-1-3-9(6-8)14-11-5-4-10(7-13-11)15(18)19/h1-7H,(H,13,14)(H,16,17)","pKa2(NH)",14.59,20,"C=0.001 In aq. NaOH, H_ scale","O7",,"H6",,,"benzoic acid, 3-(5-nitro-2-pyridyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5609","O=C(O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1","InChI=1S/C12H9N3O4/c16-12(17)8-1-3-9(4-2-8)14-11-6-5-10(7-13-11)15(18)19/h1-7H,(H,13,14)(H,16,17)","pKa2(NH)",14.42,20,"C=0.001 In aq. NaOH, H_ scale","O7","Uncertain","H6",,,"benzoic acid, 4-(5-nitro-2-pyridyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5612","Oc1ccccc1/N=N/c1ccccc1O","InChI=1S/C12H10N2O2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16/h1-8,15-16H/b14-13+","pKa1",7.8,"not_stated","I=0.1(KCl)","O5","Uncertain","D37",,,"phenol, 2-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Azobenzene-2,2'-diol","serjeant",,"A",, +"serjeant5612","Oc1ccccc1/N=N/c1ccccc1O","InChI=1S/C12H10N2O2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16/h1-8,15-16H/b14-13+","pKa2",11.5,"not_stated","I=0.1(KCl)","O5","Uncertain","D37",,,"phenol, 2-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Azobenzene-2,2'-diol","serjeant",,"A",, +"serjeant5613","O=C(c1cccnc1)N(O)c1ccccc1","InChI=1S/C12H10N2O2/c15-12(10-5-4-8-13-9-10)14(16)11-6-2-1-3-7-11/h1-9,16H","pKa1",8,"not_stated","I=0.2(NaCl)","E3bg","Uncertain","C72",,,"3-Pyridinecarbohydroxamic acid, N-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5614","CC1(c2ccccc2)C(=O)NC(=O)C1C#N","InChI=1S/C12H10N2O2/c1-12(8-5-3-2-4-6-8)9(7-13)10(15)14-11(12)16/h2-6,9H,1H3,(H,14,15,16)","pKa1",6.2,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F9, F27",,,"2,5-Pyrrolidinedione, 3-cyano-4-methyl-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant5615","O=c1[nH]c(=O)c2ncn(Cc3ccccc3)c2[nH]1","InChI=1S/C12H10N4O2/c17-11-9-10(14-12(18)15-11)16(7-13-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,15,17,18)","pKa1",5.81,20,"C=0.001","E3bg","Approximate","P53",,,"purine-2,6(1H,3H)-dione, 9-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5616","Oc1ccc(N=Nc2ccccc2O)c(O)c1","InChI=1S/C12H10N2O3/c15-8-5-6-10(12(17)7-8)14-13-9-3-1-2-4-11(9)16/h1-7,15-17H","pKa1",6.6,"not_stated","I=0.1(KCl)","O5","Uncertain","D37",,,"1,3-Benzenediol, 4-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5616","Oc1ccc(N=Nc2ccccc2O)c(O)c1","InChI=1S/C12H10N2O3/c15-8-5-6-10(12(17)7-8)14-13-9-3-1-2-4-11(9)16/h1-7,15-17H","pKa2",8.7,"not_stated","I=0.1(KCl)","O5","Uncertain","D37",,,"1,3-Benzenediol, 4-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5616","Oc1ccc(N=Nc2ccccc2O)c(O)c1","InChI=1S/C12H10N2O3/c15-8-5-6-10(12(17)7-8)14-13-9-3-1-2-4-11(9)16/h1-7,15-17H","pKa3",12.2,"not_stated","I=0.1(KCl)","O5","Uncertain","D37",,,"1,3-Benzenediol, 4-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5617","Nc1ccc(-c2ccccc2O)cc1","InChI=1S/C12H11NO/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8,14H,13H2","pKa1(OH)",11.48,,,"E",,"D49",,,"biphenyl-2-ol, 4'-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5618","ON(N=Nc1ccccc1)c1ccccc1","InChI=1S/C12H11N3O/c16-15(12-9-5-2-6-10-12)14-13-11-7-3-1-4-8-11/h1-10,16H","pKa1",11.41,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Approximate","P91, P89",,,"triazen-3-ol, 1,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5618","ON(N=Nc1ccccc1)c1ccccc1","InChI=1S/C12H11N3O/c16-15(12-9-5-2-6-10-12)14-13-11-7-3-1-4-8-11/h1-10,16H","pKa1",11.55,25,"C=0.001 (Solutions unstable)","O5","Uncertain","R13",,,"triazen-3-ol, 1,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5619","CC(=O)Nc1cc(O)cc2ccccc12","InChI=1S/C12H11NO2/c1-8(14)13-12-7-10(15)6-9-4-2-3-5-11(9)12/h2-7,15H,1H3,(H,13,14)","pKa1",9.31,25,"C=0.001","E3bg","Approximate","B155",,,"acetamide, N-(3-hydroxy-1-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5620","CC(=O)Nc1cc(O)c2ccccc2c1","InChI=1S/C12H11NO2/c1-8(14)13-10-6-9-4-2-3-5-11(9)12(15)7-10/h2-7,15H,1H3,(H,13,14)","pKa1",8.87,25,"C=0.001","E3bg","Approximate","B155",,,"acetamide, N-(4-hydroxy-2-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5621","Cc1ccnc(N=Nc2ccc(O)cc2O)c1","InChI=1S/C12H11N3O2/c1-8-4-5-13-12(6-8)15-14-10-3-2-9(16)7-11(10)17/h2-7,16-17H,1H3","pKa1",11.38,"not_stated","Mixed constant for ortho-OH","O5","Uncertain","B182",,,"1,3-Benzenediol, 4-(4-methyl-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5622","Cc1ccc(N=Nc2ccc(O)cc2O)nc1","InChI=1S/C12H11N3O2/c1-8-2-5-12(13-7-8)15-14-10-4-3-9(16)6-11(10)17/h2-7,16-17H,1H3","pKa1",11.38,"not_stated","Mixed constant for ortho-OH","O5","Uncertain","B182",,,"1,3-Benzenediol, 4-(5-methyl-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5623","O=P(O)(c1ccccc1)c1ccccc1","InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14)","pKa1",1.72,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant","DIS","Uncertain","K55",,,"Diphenylphosphinic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20+2", +"serjeant5623","O=P(O)(c1ccccc1)c1ccccc1","InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14)","pKa1",2.32,"not_stated","C=0.005, I=0.025, mixed constant, 7% ethanol","E3bg","Uncertain","M57",,,"Diphenylphosphinic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"7% ethanol" +"serjeant5625","O=P(O)(Oc1ccccc1)c1ccccc1","InChI=1S/C12H11O3P/c13-16(14,12-9-5-2-6-10-12)15-11-7-3-1-4-8-11/h1-10H,(H,13,14)","pKa1",0.68,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant","DIS","Uncertain","K55",,,"Phenyl hydrogen phenylphosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20+2", +"serjeant5626","CCOC(=O)c1c(-c2ccccc2)[nH]oc1=O","InChI=1S/C12H11NO4/c1-2-16-11(14)9-10(13-17-12(9)15)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3","pKa1",1.86,25,"I=1(NaClO4), mixed constant","E3bg","Uncertain","D7",,,"Ethyl 2,5-dihydro-5-oxo-3-phenylisoxazole-4-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5627","O=C(O)C1CCNC1","InChI=1S/C5H9NO2/c7-5(8)4-1-2-6-3-4/h4,6H,1-3H2,(H,7,8)","pKa1(COOH)",3.02,20,"C=0.0001-0.001, 4% ethanol, mixed constants","E3bg","Uncertain","F29, F27",,,"3-Pyrrolidinecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"4% ethanol" +"serjeant5627","O=C(O)C1CCNC1","InChI=1S/C5H9NO2/c7-5(8)4-1-2-6-3-4/h4,6H,1-3H2,(H,7,8)","pKa1(NH)",8.96,20,"C=0.0001-0.001, 4% ethanol, mixed constants","E3bg","Uncertain","F29, F27",,,"3-Pyrrolidinecarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20 (assumed)","4% ethanol" +"serjeant5628","Cc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1[N+](=O)[O-]","InChI=1S/C12H11N3O4/c1-8-10(15(18)19)11(16)14(12(17)13-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,17)","pKa1",6.47,23.5,,"O5","Uncertain","B83",,,"pyrimidine-2,4(1H,3H)-dione, 3-benzyl-6-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5629","O=P(O)(Oc1ccccc1)Oc1ccccc1","InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)","pKa1",0.26,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant","DIS","Uncertain","K56",,,"Diphenyl hydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20+2", +"serjeant5630","O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O","InChI=1S/C12H11NO9/c14-8-2-5(11(19)20)7(1-6(8)12(21)22)13(3-9(15)16)4-10(17)18/h1-2,14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKaH1",1.61,25,"I=0.1(KNO3), concentration constants","E3bg","Uncertain","U8",,,"3-Azapentanedioic acid, 3-(2,5-dicarboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2,5-dicarboxy-4-hydroxyphenyl)","serjeant",,"AH",, +"serjeant5630","O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O","InChI=1S/C12H11NO9/c14-8-2-5(11(19)20)7(1-6(8)12(21)22)13(3-9(15)16)4-10(17)18/h1-2,14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa1",2.2,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","U8",,,"3-Azapentanedioic acid, 3-(2,5-dicarboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2,5-dicarboxy-4-hydroxyphenyl)","serjeant",,"A","25 (assumed)", +"serjeant5630","O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O","InChI=1S/C12H11NO9/c14-8-2-5(11(19)20)7(1-6(8)12(21)22)13(3-9(15)16)4-10(17)18/h1-2,14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa2",3.18,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","U8",,,"3-Azapentanedioic acid, 3-(2,5-dicarboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2,5-dicarboxy-4-hydroxyphenyl)","serjeant",,"A","25 (assumed)", +"serjeant5630","O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O","InChI=1S/C12H11NO9/c14-8-2-5(11(19)20)7(1-6(8)12(21)22)13(3-9(15)16)4-10(17)18/h1-2,14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa3",8.61,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","U8",,,"3-Azapentanedioic acid, 3-(2,5-dicarboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2,5-dicarboxy-4-hydroxyphenyl)","serjeant",,"A","25 (assumed)", +"serjeant5631","S=P(S)(c1ccccc1)c1ccccc1","InChI=1S/C12H11PS2/c14-13(15,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,14,15)","pKa1",1.75,20,"C=0.005, 7% ethanol, mixed constant","E3bg","Uncertain","K5, K6",,,"Bis(phenyl)phosphinodithioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant5632","CCC1(c2ccccc2)C(=O)NC(=O)NC1=O","InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)","pKa1",7.441,25,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Phenobarbitone","serjeant",,"A",, +"serjeant5632","CCC1(c2ccccc2)C(=O)NC(=O)NC1=O","InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)","pKa1",7.41,25,"Conditions not stated","E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Phenobarbitone","serjeant",,"A",, +"serjeant5632","CCC1(c2ccccc2)C(=O)NC(=O)NC1=O","InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)","pKa1",7.29,,"Conditions not stated","E3bg","Uncertain","M68",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Phenobarbitone","serjeant",,"A",, +"serjeant5632","CCC1(c2ccccc2)C(=O)NC(=O)NC1=O","InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)","pKa1",7.3,,"Conditions not stated","O5","Uncertain","B189",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Phenobarbitone","serjeant",,"A",, +"serjeant5632","CCC1(c2ccccc2)C(=O)NC(=O)NC1=O","InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)","pKa1",7.594,15,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Phenobarbitone","serjeant",,"A",, +"serjeant5632","CCC1(c2ccccc2)C(=O)NC(=O)NC1=O","InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)","pKa1",7.516,20,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Phenobarbitone","serjeant",,"A",, +"serjeant5632","CCC1(c2ccccc2)C(=O)NC(=O)NC1=O","InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)","pKa1",7.375,30,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Phenobarbitone","serjeant",,"A",, +"serjeant5632","CCC1(c2ccccc2)C(=O)NC(=O)NC1=O","InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)","pKa1",7.314,35,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Phenobarbitone","serjeant",,"A",, +"serjeant5632","CCC1(c2ccccc2)C(=O)NC(=O)NC1=O","InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)","pKa1",7.254,40,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Phenobarbitone","serjeant",,"A",, +"serjeant5632","CCC1(c2ccccc2)C(=O)NC(=O)NC1=O","InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)","pKa1",7.184,45,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Phenobarbitone","serjeant",,"A",, +"serjeant5632","CCC1(c2ccccc2)C(=O)NC(=O)NC1=O","InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)","pKa1",7.129,50,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Phenobarbitone","serjeant",,"A",, +"serjeant5633","CC1(c2ccccc2)C(=O)NC(=O)C1C(N)=O","InChI=1S/C12H12N2O3/c1-12(7-5-3-2-4-6-7)8(9(13)15)10(16)14-11(12)17/h2-6,8H,1H3,(H2,13,15)(H,14,16,17)","pKa1",7.69,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29, F27",,,"3-Pyrrolidinecarboxamide, 4-methyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant5634","CCC1(c2ccc([N+](=O)[O-])cc2)CC(=O)NC1=O","InChI=1S/C12H12N2O4/c1-2-12(7-10(15)13-11(12)16)8-3-5-9(6-4-8)14(17)18/h3-6H,2,7H2,1H3,(H,13,15,16)","pKa1",8.49,"not_stated","4% ethanol","E3bg","Uncertain","F27",,,"2,5-Pyrrolidinedione, 3-ethyl-3-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant5636","CC1(Cc2ccccc2)CC(=O)NC1=O","InChI=1S/C12H13NO2/c1-12(8-10(14)13-11(12)15)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14,15)","pKa1",9.3,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29, F27",,,"2,5-Pyrrolidinedione, 3-benzyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant5637","CCC1(c2ccccc2)CC(=O)NC1=O","InChI=1S/C12H13NO2/c1-2-12(8-10(14)13-11(12)15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,15)","pKa1",8.76,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29, F27",,,"2,5-Pyrrolidinedione, 3-ethyl-3-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"4% ethanol" +"serjeant5638","CC(=O)C(C(C)=O)C(=O)Nc1ccccc1","InChI=1S/C12H13NO3/c1-8(14)11(9(2)15)12(16)13-10-6-4-3-5-7-10/h3-7,11H,1-2H3,(H,13,16)","pKa1",6.81,22,"5% v/v ethanol, mixed constant","O5/E3bg","Uncertain","H38",,,"butanamide, 2-acetyl-3-oxo-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"v/v ethanol" +"serjeant5639b","C(C)(=O)NC1=CC=C(C=C1)[C@H]1[C@@H](C1)C(=O)O","InChI=1S/C12H13NO3/c1-7(14)13-9-4-2-8(3-5-9)10-6-11(10)12(15)16/h2-5,10-11H,6H2,1H3,(H,13,14)(H,15,16)/t10-,11+/m0/s1","pKa1",4.57,25,"C=0.0008","E3bg","Approximate","T55",,,"cyclopropanecarboxylic acid, 2-(4-acetylaminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5640","O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1","InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)","pKa1",1.9,25,"I=0.1(KNO3)","E3bg","Uncertain","A62",,,"3-Azapentanedioic acid, 3-benzoylmethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzoylmethyl","serjeant",,"A",, +"serjeant5640","O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1","InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)","pKa2",7.89,25,"I=0.1(KNO3)","E3bg","Approximate","A62",,,"3-Azapentanedioic acid, 3-benzoylmethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzoylmethyl","serjeant",,"A","25 (assumed)", +"serjeant5640","O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1","InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)","pKaH1",1.25,25,"C=0.005, I=0.1 (KCl)","E3bg","Uncertain","S66",,,"3-Azapentanedioic acid, 3-benzoylmethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzoylmethyl","serjeant",,"AH",, +"serjeant5640","O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1","InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)","pKa1",1.85,25,"C=0.005, I=0.1 (KCl)","E3bg","Uncertain","S66",,,"3-Azapentanedioic acid, 3-benzoylmethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzoylmethyl","serjeant",,"A",, +"serjeant5640","O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1","InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)","pKa2",8.02,25,"C=0.005, I=0.1 (KCl)","E3bg","Uncertain","S66",,,"3-Azapentanedioic acid, 3-benzoylmethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzoylmethyl","serjeant",,"A",, +"serjeant5641","O=C(O)CCC(NC(=O)c1ccccc1)C(=O)O","InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)","pKaH1",3.49,20,"C=0.01","E3bg","Uncertain","A16",,,"pentanedioic acid, 2-benzoylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5641","O=C(O)CCC(NC(=O)c1ccccc1)C(=O)O","InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)","pKa1",4.99,20,"C=0.01","E3bg","Uncertain","A16",,,"pentanedioic acid, 2-benzoylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5642","COc1ccccc1C1CN(O)C(=O)C1C(=O)O","InChI=1S/C12H13NO5/c1-18-9-5-3-2-4-7(9)8-6-13(17)11(14)10(8)12(15)16/h2-5,8,10,17H,6H2,1H3,(H,15,16)","pKa1",2.5,,"Conditions not stated","E3bg","Uncertain","B102",,,"3-Pyrrolidinecarboxylic acid, 1-hydroxy-4-(2-methoxyphenyl)-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5642","COc1ccccc1C1CN(O)C(=O)C1C(=O)O","InChI=1S/C12H13NO5/c1-18-9-5-3-2-4-7(9)8-6-13(17)11(14)10(8)12(15)16/h2-5,8,10,17H,6H2,1H3,(H,15,16)","pKa2",7.2,,"Conditions not stated","E3bg","Uncertain","B102",,,"3-Pyrrolidinecarboxylic acid, 1-hydroxy-4-(2-methoxyphenyl)-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5643","O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1","InChI=1S/C12H13NO6/c14-9(15)6-13(7-10(16)17)11(12(18)19)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,14,15)(H,16,17)(H,18,19)","pKaH1",1.45,20,"C=0.001, I=0.1(KCl), concentration constants","E3bg","Uncertain","I13",,,"3-Azapentanedioic acid, 3-carboxymethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5643","O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1","InChI=1S/C12H13NO6/c14-9(15)6-13(7-10(16)17)11(12(18)19)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,14,15)(H,16,17)(H,18,19)","pKa1",2.39,20,"C=0.001, I=0.1(KCl), concentration constants","E3bg","Approximate","I13",,,"3-Azapentanedioic acid, 3-carboxymethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant5643","O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1","InChI=1S/C12H13NO6/c14-9(15)6-13(7-10(16)17)11(12(18)19)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,14,15)(H,16,17)(H,18,19)","pKa2",9.26,20,"C=0.001, I=0.1(KCl), concentration constants","E3bg","Approximate","I13",,,"3-Azapentanedioic acid, 3-carboxymethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant5644","CCC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C12H13NO6/c1-2-12(11(16)17,7-10(14)15)8-3-5-9(6-4-8)13(18)19/h3-6H,2,7H2,1H3,(H,14,15)(H,16,17)","pKa1",3.3,20,,"E3bg","Approximate","F28",,,"butanedioic acid, 2-ethyl-2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5644","CCC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C12H13NO6/c1-2-12(11(16)17,7-10(14)15)8-3-5-9(6-4-8)13(18)19/h3-6H,2,7H2,1H3,(H,14,15)(H,16,17)","pKa2",5.92,20,,"E3bg","Approximate","F28",,,"butanedioic acid, 2-ethyl-2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5645","COC(=O)C(C)(CC(=O)O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C12H13NO6/c1-12(7-10(14)15,11(16)19-2)8-3-5-9(6-4-8)13(17)18/h3-6H,7H2,1-2H3,(H,14,15)","pKa1",4.27,20,,"E3bg","Approximate","F28",,,"butanoic acid, 3-methoxycarbonyl-3-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5646","COC(=O)CC(C)(C(=O)O)c1ccc([N+](=O)[O-])cc1","InChI=1S/C12H13NO6/c1-12(11(15)16,7-10(14)19-2)8-3-5-9(6-4-8)13(17)18/h3-6H,7H2,1-2H3,(H,15,16)","pKa1",3.7,20,,"E3bg","Approximate","F28",,,"butanoic acid, 4-methoxy-2-methyl-2-(4-nitrophenyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5647","CC(CC(=O)O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O","InChI=1S/C12H13NO6/c1-12(11(16)17,7-10(14)15)6-8-2-4-9(5-3-8)13(18)19/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)","pKa1",4.01,20,,"E3bg","Approximate","F28",,,"butanedioic acid, 2-methyl-2-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5647","CC(CC(=O)O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O","InChI=1S/C12H13NO6/c1-12(11(16)17,7-10(14)15)6-8-2-4-9(5-3-8)13(18)19/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)","pKa2",6.13,20,,"E3bg","Approximate","F28",,,"butanedioic acid, 2-methyl-2-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5648","CCc1cc2c(O)ccc(CC)c2s1","InChI=1S/C12H14OS/c1-3-8-5-6-11(13)10-7-9(4-2)14-12(8)10/h5-7,13H,3-4H2,1-2H3","pKa1",9.56,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]thiophene-4-ol, 2,7-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5649","CCc1ccc(O)c2sc(C)c(C)c12","InChI=1S/C12H14OS/c1-4-9-5-6-10(13)12-11(9)7(2)8(3)14-12/h5-6,13H,4H2,1-3H3","pKa1",8.99,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]thiophene-7-ol, 4-ethyl-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5650","Cc1cccc2[nH]cc(CC(N)C(=O)O)c12","InChI=1S/C12H14N2O2/c1-7-3-2-4-10-11(7)8(6-14-10)5-9(13)12(15)16/h2-4,6,9,14H,5,13H2,1H3,(H,15,16)","pKa1(NH)",16.9,25,"In aq. KOH, H_ scale","O7","Uncertain","Y3",,,"propanoic acid, 2-amino-3-(4-methylindol-3-yl) -","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",,"KOH" +"serjeant5651","COc1ccc2c(CC(N)C(=O)O)c[nH]c2c1","InChI=1S/C12H14N2O3/c1-17-8-2-3-9-7(4-10(13)12(15)16)6-14-11(9)5-8/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)","pKa1(NH)",16.7,25,"In aq. KOH, H_ scale","O7","Very uncertain","Y3",,,"propanoic acid, 2-amino-3-(6-methoxyindol-3-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"KOH" +"serjeant5652","Cn1c(=S)[nH]c2cc3c(cc21)CCCC3","InChI=1S/C12H14N2S/c1-14-11-7-9-5-3-2-4-8(9)6-10(11)13-12(14)15/h6-7H,2-5H2,1H3,(H,13,15)","pKa1",10.78,20,"C=0.000006 in 0.01M buffer","O5","Uncertain","B131",,,"1H-Naphtho[2,3-d]imidazole-2(3H)-thione, 5,6,7,8-tetrahydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5653","Oc1ccc(C2CCCCC2)cc1Cl","InChI=1S/C12H15ClO/c13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9/h6-9,14H,1-5H2","pKa1",8.66,25,"C=0.0001-0.0002, I=0.1, mixed +constant","O5","Approximate","S76",,,"phenol, 2-chloro-4-cyclohexyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5654","CCC(C(C)=O)C(=O)Nc1ccccc1","InChI=1S/C12H15NO2/c1-3-11(9(2)14)12(15)13-10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3,(H,13,15)","pKa1",12.93,22,"5% v/v ethanol, mixed constant","O5/E3bg","Uncertain","H38",,,"butanamide, 2-ethyl-3-oxo-N-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"v/v ethanol" +"serjeant5655","CCNc1nc(C)c2nc(C(=O)O)c(=O)n(CC)c2n1","InChI=1S/C12H15N5O3/c1-4-13-12-14-6(3)7-9(16-12)17(5-2)10(18)8(15-7)11(19)20/h4-5H2,1-3H3,(H,19,20)(H,13,14,16)","pKa1",3.82,,"Conditions not stated",,"Uncertain","P58",,,"6-Pteridinecarboxylic acid, 8-ethyl-2-ethylamino-7,8-dihydro-4-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5656","CCOC(=O)[C-](C(=O)OCC)[n+]1ccccc1","InChI=1S/C12H15NO4/c1-3-16-11(14)10(12(15)17-4-2)13-8-6-5-7-9-13/h5-9H,3-4H2,1-2H3","pKa1",5.56,"not_stated",,"O5","Uncertain","N31","Values in mixed solvents are also given",,"Bis(ethoxycarbonyl)pyridiniomethanide","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5657","O=C(O)CCCC(=O)NOCc1ccccc1","InChI=1S/C12H15NO4/c14-11(7-4-8-12(15)16)13-17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)(H,15,16)","pKaH1",4.7,,"Conditions not stated","E3bg","Uncertain","A50",,,"pentanoic acid, 5-benzyloxyamino-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5657","O=C(O)CCCC(=O)NOCc1ccccc1","InChI=1S/C12H15NO4/c14-11(7-4-8-12(15)16)13-17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)(H,15,16)","pKa1",10.2,,"Conditions not stated","E3bg","Uncertain","A50",,,"pentanoic acid, 5-benzyloxyamino-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5659","O=C(O)CN(CCOc1ccccc1)CC(=O)O","InChI=1S/C12H15NO5/c14-11(15)8-13(9-12(16)17)6-7-18-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)(H,16,17)","pKa3",8.49,25,"C=0.005, I=0.1(KCl)","E3bg","Approximate","S66",,,"3-Azapentanedioic acid, 3-(2-phenoxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-phenoxyethyl)","serjeant",,"A",, +"serjeant5660","COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CN","InChI=1S/C12H15N3O6/c1-21-12(18)8(14-11(17)6-13)4-7-2-3-10(16)9(5-7)15(19)20/h2-3,5,8,16H,4,6,13H2,1H3,(H,14,17)/t8-/m0/s1","pKa1(OH)",7.5,"not_stated","8M urea","O5","Uncertain","M42",,,"Methyl 5-amino-2-(4-hydroxy-3-nitrobenzyl)-4-oxo-3-azapentanoate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Glycyltyrosine methyl ester, 3-nitro","serjeant",,"A",, +"serjeant5661","CC(C)(C)c1ccc(SCC(=O)O)cc1","InChI=1S/C12H16O2S/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)","pKa1",3.758,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(4-tert-butylphenyl)thio-","['manual_inconsistent']",1,,"serjeant",,"A",, +"serjeant5662","CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O","InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)","pKa1",8.37,25,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Hexobarbital","serjeant",,"A",, +"serjeant5662","CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O","InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)","pKa1",8.34,25,"Conditions not stated","E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Hexobarbital","serjeant",,"A",, +"serjeant5662","CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O","InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)","pKa1",8.3,,"Conditions not stated","O5","Uncertain","B189",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Hexobarbital","serjeant",,"A",, +"serjeant5662","CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O","InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)","pKa1",8.494,15,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Hexobarbital","serjeant",,"A",, +"serjeant5662","CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O","InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)","pKa1",8.435,20,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Hexobarbital","serjeant",,"A",, +"serjeant5662","CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O","InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)","pKa1",8.301,30,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Hexobarbital","serjeant",,"A",, +"serjeant5662","CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O","InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)","pKa1",8.229,35,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Hexobarbital","serjeant",,"A",, +"serjeant5662","CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O","InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)","pKa1",8.147,40,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Hexobarbital","serjeant",,"A",, +"serjeant5662","CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O","InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)","pKa1",8.066,45,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Hexobarbital","serjeant",,"A",, +"serjeant5662","CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O","InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)","pKa1",7.972,50,"Conditions not stated","O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Hexobarbital","serjeant",,"A",, +"serjeant5663","CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O","InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)","pKa1",7.5,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5665","CC(C)(C)c1ccc(S(=O)CC(=O)O)cc1","InChI=1S/C12H16O3S/c1-12(2,3)9-4-6-10(7-5-9)16(15)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)","pKa1",2.773,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(4-tert-butylphenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5666","CC(C)(C)c1ccc(S(=O)(=O)CC(=O)O)cc1","InChI=1S/C12H16O4S/c1-12(2,3)9-4-6-10(7-5-9)17(15,16)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)","pKa1",2.598,25,"C=0.01","E3bg","Approximate","P13","Value in mixed solvent is also given",,"acetic acid, 2-(4-tert-butylphenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5667","Cc1ncc(CO)c(C=N[C@H](C(=O)O)[C@@H](C)O)c1O","InChI=1S/C12H16N2O5/c1-6-11(17)9(8(5-15)3-13-6)4-14-10(7(2)16)12(18)19/h3-4,7,10,15-17H,5H2,1-2H3,(H,18,19)/t7-,10+/m1/s1","pKa1",9.89,25,"C=0.0001, I=1.0(KCl)","O5","Approximate","M111",,,"butanoic acid, 3-hydroxy-2-(3-hydroxy-5-hydroxymethyl-2-methylpyridin-4-yl)methyleneamino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"Pyridoxylidene-threonine","serjeant",,"A",, +"serjeant5671","CCNc1nc(C)c2c(n1)N(CC)C(O)=C(C(=O)O)N2","InChI=1S/C12H17N5O3/c1-4-13-12-14-6(3)7-9(16-12)17(5-2)10(18)8(15-7)11(19)20/h15,18H,4-5H2,1-3H3,(H,19,20)(H,13,14,16)","pKa1",6.96,,"Conditions not stated",,"Uncertain","P58",,,"6-Pteridinecarboxylic acid, 8-ethyl-2-ethylamino-5,8-dihydro-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5672","CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1","pKa1",4.5,22,,"E3bg","Approximate","M53",,,"adenosine, N(6),N(6)-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5673","CC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O","InChI=1S/C12H17N5O5/c1-7(18)14-4-10(19)15-5-11(20)17-9(12(21)22)2-8-3-13-6-16-8/h3,6,9H,2,4-5H2,1H3,(H,13,16)(H,14,18)(H,15,19)(H,17,20)(H,21,22)","pKaH1",3.08,25,"I=0.16(KCl)","E3bg","Approximate","B153",,,"3,6,9-Triazaundecanoic acid, 2-(4-imidazolylmethyl)-4,7,10-trioxo-","['manual_inconsistent']",1,"N-Acetylglycylglycyl-L-histidine","serjeant",,"AH",, +"serjeant5673","CC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O","InChI=1S/C12H17N5O5/c1-7(18)14-4-10(19)15-5-11(20)17-9(12(21)22)2-8-3-13-6-16-8/h3,6,9H,2,4-5H2,1H3,(H,13,16)(H,14,18)(H,15,19)(H,17,20)(H,21,22)","pKa1",7.18,25,"I=0.16(KCl)","E3bg","Approximate","B153",,,"3,6,9-Triazaundecanoic acid, 2-(4-imidazolylmethyl)-4,7,10-trioxo-","['manual_inconsistent']",1,"N-Acetylglycylglycyl-L-histidine","serjeant",,"A",, +"serjeant5674","CC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)O","InChI=1S/C12H17N5O5/c1-7(18)14-4-10(19)17-9(2-8-3-13-6-16-8)12(22)15-5-11(20)21/h3,6,9H,2,4-5H2,1H3,(H,13,16)(H,14,18)(H,15,22)(H,17,19)(H,20,21)","pKaH1",3.25,25,"I=0.16(KCl)","E3bg","Approximate","B153",,,"3,6,9-Triazaundecanoic acid, 5-(4-imidazolylmethyl)-4,7,10-trioxo-","['manual_inconsistent']",1,"Acetylglycyl-L-histidylglycine","serjeant",,"AH",, +"serjeant5674","CC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)O","InChI=1S/C12H17N5O5/c1-7(18)14-4-10(19)17-9(2-8-3-13-6-16-8)12(22)15-5-11(20)21/h3,6,9H,2,4-5H2,1H3,(H,13,16)(H,14,18)(H,15,22)(H,17,19)(H,20,21)","pKa1",6.86,25,"I=0.16(KCl)","E3bg","Approximate","B153",,,"3,6,9-Triazaundecanoic acid, 5-(4-imidazolylmethyl)-4,7,10-trioxo-","['manual_inconsistent']",1,"Acetylglycyl-L-histidylglycine","serjeant",,"A",, +"serjeant5675","C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O","InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)","pKa1",8.08,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-allyl-5-(1-methylbutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5676","C=C(C)CC1(CC(C)C)C(=O)NC(=O)NC1=O","InChI=1S/C12H18N2O3/c1-7(2)5-12(6-8(3)4)9(15)13-11(17)14-10(12)16/h8H,1,5-6H2,2-4H3,(H2,13,14,15,16,17)","pKa1",7.79,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-isobutyl-5-(2-methylallyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5677","NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O","InChI=1S/C12H18N6O5/c13-2-9(19)15-4-10(20)16-5-11(21)18-8(12(22)23)1-7-3-14-6-17-7/h3,6,8H,1-2,4-5,13H2,(H,14,17)(H,15,19)(H,16,20)(H,18,21)(H,22,23)","pKaH2",3.02,25,"I=0.16(KCl)","E3bg","Approximate","B153",,,"3,6,9-Triazaundecanoic acid, 11-amino-2-(4-imidazolylmethyl)-4,7,10-trioxo-","['manual_inconsistent']",1,"Glycylglycylglycyl-L-histidine","serjeant",,"AH",, +"serjeant5677","NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O","InChI=1S/C12H18N6O5/c13-2-9(19)15-4-10(20)16-5-11(21)18-8(12(22)23)1-7-3-14-6-17-7/h3,6,8H,1-2,4-5,13H2,(H,14,17)(H,15,19)(H,16,20)(H,18,21)(H,22,23)","pKaH1",6.85,25,"I=0.16(KCl)","E3bg","Approximate","B153",,,"3,6,9-Triazaundecanoic acid, 11-amino-2-(4-imidazolylmethyl)-4,7,10-trioxo-","['manual_inconsistent']",1,"Glycylglycylglycyl-L-histidine","serjeant",,"AH",, +"serjeant5677","NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O","InChI=1S/C12H18N6O5/c13-2-9(19)15-4-10(20)16-5-11(21)18-8(12(22)23)1-7-3-14-6-17-7/h3,6,8H,1-2,4-5,13H2,(H,14,17)(H,15,19)(H,16,20)(H,18,21)(H,22,23)","pKa1",8.11,25,"I=0.16(KCl)","E3bg","Approximate","B153",,,"3,6,9-Triazaundecanoic acid, 11-amino-2-(4-imidazolylmethyl)-4,7,10-trioxo-","['manual_inconsistent']",1,"Glycylglycylglycyl-L-histidine","serjeant",,"A",, +"serjeant5679","CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C","InChI=1S/C12H19N3O4/c1-3-13-11-7(2)5-15(12(18)14-11)10-4-8(17)9(6-16)19-10/h5,8-10,16-17H,3-4,6H2,1-2H3,(H,13,14,18)/t8-,9+,10+/m0/s1","pKaH1",4.05,20,,"O5","Uncertain","K65",,,"cytidine, 2'-deoxy-N(4)-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5679","CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C","InChI=1S/C12H19N3O4/c1-3-13-11-7(2)5-15(12(18)14-11)10-4-8(17)9(6-16)19-10/h5,8-10,16-17H,3-4,6H2,1-2H3,(H,13,14,18)/t8-,9+,10+/m0/s1","pKa1",13,20,,"O5","Uncertain","K65",,,"cytidine, 2'-deoxy-N(4)-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5680","Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N(C)C","InChI=1S/C12H19N3O4/c1-7-5-15(12(18)13-11(7)14(2)3)10-4-8(17)9(6-16)19-10/h5,8-10,16-17H,4,6H2,1-3H3/t8-,9+,10+/m0/s1","pKaH1",3.92,20,,"O5","Uncertain","K65",,,"cytidine, 2'-deoxy-N(4),N(4),5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5680","Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N(C)C","InChI=1S/C12H19N3O4/c1-7-5-15(12(18)13-11(7)14(2)3)10-4-8(17)9(6-16)19-10/h5,8-10,16-17H,4,6H2,1-3H3/t8-,9+,10+/m0/s1","pKa1",13,20,,"O5","Uncertain","K65",,,"cytidine, 2'-deoxy-N(4),N(4),5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5684","CCC(C)c1cnc(CC(C)C)c(=O)n1O","InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3","pKa1",5.5,,"Conditions not stated","E3bg","Uncertain","D59",,,"pyrazin-2(1H)-one, 6-sec-butyl-1-hydroxy-3-isobutyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Aspergillic acid","serjeant",,"A",, +"serjeant5685","CCC(C)(O)c1cnc(CC(C)C)c(=O)n1O","InChI=1S/C12H20N2O3/c1-5-12(4,16)10-7-13-9(6-8(2)3)11(15)14(10)17/h7-8,16-17H,5-6H2,1-4H3","pKa1",4.9,,"Conditions not stated","E3bg","Uncertain","D59",,,"pyrazin-2(1H)-one, 1-hydroxy-6-(1-hydroxy-1-methylpropyl)-3-isobutyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Aspergillic acid, hydroxy","serjeant",,"A",, +"serjeant5686","CCC1(C(C)CC(C)C)C(=O)NC(=O)NC1=O","InChI=1S/C12H20N2O3/c1-5-12(8(4)6-7(2)3)9(15)13-11(17)14-10(12)16/h7-8H,5-6H2,1-4H3,(H2,13,14,15,16,17)","pKa1",8.14,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)trione, 5-(1,3-dimethylbutyl)-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5687","CCCCCCC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C12H20N2O3/c1-3-5-6-7-8-12(4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)","pKa1",7.79,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-hexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5690","O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKaH2",1.9,20,"I=0.1(KNO3)","E3bg","Uncertain","A54","Thermodynamic quantities are also given",,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Tetramethylenedinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant5690","O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKaH1",2.45,20,"I=0.1(KNO3)","E3bg","Uncertain","A54","Thermodynamic quantities are also given",,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Tetramethylenedinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant5690","O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa1",9.05,20,"I=1.0(KNO3), concentration constants","E3bg","Approximate","A54","Thermodynamic quantities are also given",,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Tetramethylenedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5690","O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa2",10.66,20,"I=1.0(KNO3), concentration constants","E3bg","Approximate","A54","Thermodynamic quantities are also given",,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Tetramethylenedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5690","O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKaH2",2.4,20,"I=1.0(KNO3), concentration constants","E3bg","Uncertain","A55","Values in other inert salt solutions are also given",,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Tetramethylenedinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant5690","O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKaH1",2.4,20,"I=1.0(KNO3), concentration constants","E3bg","Uncertain","A55","Values in other inert salt solutions are also given",,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Tetramethylenedinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant5690","O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa1",8.96,20,"I=1.0(KNO3), concentration constants","E3bg","Approximate","A55","Values in other inert salt solutions are also given",,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Tetramethylenedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5690","O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa2",10.35,20,"I=1.0(KNO3), concentration constants","E3bg","Approximate","A55","Values in other inert salt solutions are also given",,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Tetramethylenedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5690","O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKaH2",1.9,20,"I=0.1(KCl), concentration constants","E3bg","Uncertain","S50",,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Tetramethylenedinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant5690","O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKaH1",2.66,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","S50",,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Tetramethylenedinitrilotetraacetic acid","serjeant",,"AH","20 (assumed)", +"serjeant5690","O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa1",9.07,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","S50",,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Tetramethylenedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5690","O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa2",10.45,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","S50",,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Tetramethylenedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5691","O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKaH2",1.8,20,"I=0.1 (KCl), concentration constants","E3bg","Uncertain","S50",,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant5691","O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKaH1",2.76,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","S50",,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid","serjeant",,"AH","20 (assumed)", +"serjeant5691","O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa1",8.84,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","S50",,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5691","O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa2",9.47,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","S50",,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5691","O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa1",8.84,20,"I=0.1(KNO3)","E3bg","Approximate","A54","Thermodynamic quantities are also given",,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5691","O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa2",9.47,20,"I=0.1(KNO3)","E3bg","Approximate","A54","Thermodynamic quantities are also given",,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5691","O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKaH2",2.4,20,"I=1.0(KNO3), concentration constants","E3bg","Uncertain","A55",,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant5691","O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKaH1",2.5,20,"I=1.0(KNO3), concentration constants","E3bg","Uncertain","A55",,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant5691","O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa1",8.67,20,"I=1.0(KNO3), concentration constants","E3bg","Approximate","A55",,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5691","O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa2",9.16,20,"I=1.0(KNO3), concentration constants","E3bg","Approximate","A55",,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5692","O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O10/c15-7(1-13(3-9(17)18)4-10(19)20)8(16)2-14(5-11(21)22)6-12(23)24/h7-8,15-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH1",2.2,20,"I=0.1(KNO3)","E3bg, R3g","Uncertain","D74",,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid","serjeant",,"AH","ca. 20", +"serjeant5692","O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O10/c15-7(1-13(3-9(17)18)4-10(19)20)8(16)2-14(5-11(21)22)6-12(23)24/h7-8,15-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH2",3.18,20,"I=0.1(KNO3)","E3bg, R3g","Uncertain","D74",,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid","serjeant",,"AH","ca. 20", +"serjeant5692","O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O10/c15-7(1-13(3-9(17)18)4-10(19)20)8(16)2-14(5-11(21)22)6-12(23)24/h7-8,15-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa1",7.52,20,"I=0.1(KNO3)","E3bg, R3g","Uncertain","D74",,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid","serjeant",,"A","ca. 20", +"serjeant5692","O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O10/c15-7(1-13(3-9(17)18)4-10(19)20)8(16)2-14(5-11(21)22)6-12(23)24/h7-8,15-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa2",9.26,20,"I=0.1(KNO3)","E3bg, R3g","Uncertain","D74",,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid","serjeant",,"A","ca. 20", +"serjeant5692","O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O10/c15-7(1-13(3-9(17)18)4-10(19)20)8(16)2-14(5-11(21)22)6-12(23)24/h7-8,15-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa3",11.24,20,"I=0.1(KNO3)","E3bg, R3g","Uncertain","D74",,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid","serjeant",,"A","ca. 20", +"serjeant5692","O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O10/c15-7(1-13(3-9(17)18)4-10(19)20)8(16)2-14(5-11(21)22)6-12(23)24/h7-8,15-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa4",11.79,20,"I=0.1(KNO3)","E3bg, R3g","Uncertain","D74",,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid","serjeant",,"A","ca. 20", +"serjeant5693","CCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H22N2O6/c1-2-3-4-13(7-10(15)16)5-6-14(8-11(17)18)9-12(19)20/h2-9H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKaH1",1.8,24.2,"C=0.002","E3bg","Uncertain","B149",,,"3,6-Diazaoctanedioic acid, 3-butyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"N-Butyl(ethylenedinitrilo)triacetic acid)","serjeant",,"AH",, +"serjeant5693","CCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H22N2O6/c1-2-3-4-13(7-10(15)16)5-6-14(8-11(17)18)9-12(19)20/h2-9H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa1",6.64,24.2,"C=0.002","E3bg","Approximate","B149",,,"3,6-Diazaoctanedioic acid, 3-butyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"N-Butyl(ethylenedinitrilo)triacetic acid)","serjeant",,"A","24.2 (assumed)", +"serjeant5693","CCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H22N2O6/c1-2-3-4-13(7-10(15)16)5-6-14(8-11(17)18)9-12(19)20/h2-9H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa2",10.04,24.2,"C=0.002","E3bg","Approximate","B149",,,"3,6-Diazaoctanedioic acid, 3-butyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"N-Butyl(ethylenedinitrilo)triacetic acid)","serjeant",,"A","24.2 (assumed)", +"serjeant5694","O=C1C(Br)=CC(=Nc2cc(Br)c(O)c(Br)c2)C=C1Br","InChI=1S/C12H5Br4NO2/c13-7-1-5(2-8(14)11(7)18)17-6-3-9(15)12(19)10(16)4-6/h1-4,18H","pKa1",6.1,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(3,5-dibromo-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant5695","O=C1C(Cl)=CC(=Nc2ccc(O)c(Cl)c2)C=C1Cl","InChI=1S/C12H6Cl3NO2/c13-8-3-6(1-2-11(8)17)16-7-4-9(14)12(18)10(15)5-7/h1-5,17H","pKa1",5.7,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(3-chloro-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant5696","O=C1C(Br)=CC(=Nc2ccc(O)c(Br)c2)C=C1Br","InChI=1S/C12H6Br3NO2/c13-8-3-6(1-2-11(8)17)16-7-4-9(14)12(18)10(15)5-7/h1-5,17H","pKa1",5.4,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(3-bromo-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant5697","O=C1C=CC(=Nc2c(Cl)cc(O)cc2Cl)C=C1","InChI=1S/C12H7Cl2NO2/c13-10-5-9(17)6-11(14)12(10)15-7-1-3-8(16)4-2-7/h1-6,17H","pKa1",5.9,26,"I=0.1, mixed constant","O5","Approximate","A76",,,"2,5-Cyclohexadien-1-one, 4-(2,6-dichloro-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5698","O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1","InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H","pKa1",5.8,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant5699","O=C1C=CC(=Nc2cc(Br)c(O)c(Br)c2)C=C1","InChI=1S/C12H7Br2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H","pKa1",5.8,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant5700","Clc1ccc(Nc2c(Cl)cccc2Cl)c(Cl)c1","InChI=1S/C12H7Cl4N/c13-7-4-5-11(10(16)6-7)17-12-8(14)2-1-3-9(12)15/h1-6,17H","pK(NH)",12.53,20,"C=0.001. In aq. NaOH, H_ scale","O7","Uncertain","H6",,,"diphenylamine, 2,4-dichloro-2',6'-dinitro-","['manual_no_smiles']",1,,"serjeant",,"other",, +"serjeant5701","O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2S(=O)(=O)O)c([N+](=O)[O-])c1","InChI=1S/C12H8N4O9S/c17-14(18)7-5-9(15(19)20)12(10(6-7)16(21)22)13-8-3-1-2-4-11(8)26(23,24)25/h1-6,13H,(H,23,24,25)","pKa2(NH)",11.97,20,"C=0.001. In aq. NaOH, H_ scale","O7","Uncertain","H6",,,"benzenesulfonic acid, 2-(2,4,6-trinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5702","O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccc(S(=O)(=O)O)c2)c([N+](=O)[O-])c1","InChI=1S/C12H8N4O9S/c17-14(18)8-5-10(15(19)20)12(11(6-8)16(21)22)13-7-2-1-3-9(4-7)26(23,24)25/h1-6,13H,(H,23,24,25)","pKa2(NH)",10.28,20,"C=0.001. In aq. NaOH, H_ scale","O7","Uncertain","H6",,,"benzenesulfonic acid, 3-(2,4,6-trinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5703","O=C1NC(=S)SC1=C/C=C/c1ccccc1","InChI=1S/C12H9NOS2/c14-11-10(16-12(15)13-11)8-4-7-9-5-2-1-3-6-9/h1-8H,(H,13,14,15)/b7-4+,10-8?","pKa1",7.68,20,"I=0.1(NaClO4)","DIS","Uncertain","N17",,,"thiazolidin-4-one, 5-cinnamylidene-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5704","O=C(CC(=O)c1ccc[se]1)c1ccccn1","InChI=1S/C12H9NO2Se/c14-10(9-4-1-2-6-13-9)8-11(15)12-5-3-7-16-12/h1-7H,8H2","pKa1",8.55,25,"I=0.1(NaClO4)",,,"E7",,,"1,3-Propanedione, 1-(2-pyridyl)-3-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","room temp", +"serjeant5705","O=P(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1","InChI=1S/C12H9Cl2O2P/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,(H,15,16)","pKa1",1.68,"not_stated","C=0.005, I=0.025, mixed constant +7% ethanol","E3bg","Uncertain","M57",,,"Bis(4-chlorophenyl)phosphinic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"constant +7% ethanol" +"serjeant5706","O=P(O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1","InChI=1S/C12H9Cl2O4P/c13-9-1-5-11(6-2-9)17-19(15,16)18-12-7-3-10(14)4-8-12/h1-8H,(H,15,16)","pKa1",0.2,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4) +concentration constant","DIS","Uncertain","K56",,,"Bis(4-chlorophenyl) hydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20+2", +"serjeant5707","O=[N+]([O-])c1ccc(Nc2cccc(S(=O)(=O)O)c2)c([N+](=O)[O-])c1","InChI=1S/C12H9N3O7S/c16-14(17)9-4-5-11(12(7-9)15(18)19)13-8-2-1-3-10(6-8)23(20,21)22/h1-7,13H,(H,20,21,22)","pKa1(NH)",14.05,20,"C=0.001. In aq. H_ scale","O7","Uncertain","H6",,,"benzenesulfonic acid, 3-(2,4-dinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5708","O=[N+]([O-])c1ccc(Nc2ccc(S(=O)(=O)O)cc2)c([N+](=O)[O-])c1","InChI=1S/C12H9N3O7S/c16-14(17)9-3-6-11(12(7-9)15(18)19)13-8-1-4-10(5-2-8)23(20,21)22/h1-7,13H,(H,20,21,22)","pKa2(NH)",13.92,20,"C=0.001. In aq. NaOH, H_ scale","O7","Uncertain","H6",,,"benzenesulfonic acid, 4-(2,4-dinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5709","S=P(S)(c1ccc(Cl)cc1)c1ccc(Cl)cc1","InChI=1S/C12H9Cl2PS2/c13-9-1-5-11(6-2-9)15(16,17)12-7-3-10(14)4-8-12/h1-8H,(H,16,17)","pKa1",1.79,20,"C=0.005, 7% ethanol, mixed constant","E3bg","Uncertain","K5, K6",,,"Bis(4-chlorophenyl)phosphinodithioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant5710","ON(N=Nc1ccccc1Cl)c1ccccc1","InChI=1S/C12H10ClN3O/c13-11-8-4-5-9-12(11)14-15-16(17)10-6-2-1-3-7-10/h1-9,17H","pKa1",10.52,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Approximate","P89, P91",,,"triazen-3-ol, 1-(2-chlorophenyl)-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5711","ON(N=Nc1ccc(Cl)cc1)c1ccccc1","InChI=1S/C12H10ClN3O/c13-10-6-8-11(9-7-10)14-15-16(17)12-4-2-1-3-5-12/h1-9,17H","pKa1",10.72,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Approximate","P89, P91",,,"triazen-3-ol, 1-(4-chlorophenyl)-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5712","ON(N=Nc1ccccc1)c1ccc(Cl)cc1","InChI=1S/C12H10ClN3O/c13-10-6-8-12(9-7-10)16(17)15-14-11-4-2-1-3-5-11/h1-9,17H","pKa1",10.65,25,"C=0.00004, I=0.1(KCl), mixed constant","O1","Approximate","P89, P91",,,"triazen-3-ol, 3-(4-chlorophenyl)-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5713","ON(N=Nc1ccc(Br)cc1)c1ccccc1","InChI=1S/C12H10BrN3O/c13-10-6-8-11(9-7-10)14-15-16(17)12-4-2-1-3-5-12/h1-9,17H","pKa1",10.86,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Approximate","P89, P91",,,"triazen-3-ol, 1-(4-bromophenyl)-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5714","O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccc2)c1","InChI=1S/C12H10N2O4S/c15-14(16)11-7-4-8-12(9-11)19(17,18)13-10-5-2-1-3-6-10/h1-9,13H","pKa1",7.5,20,"C=0.0001, I=0.1(KCl), mixed constant","O5","Approximate","W33",,,"benzenesulfonamide, 3-nitro-N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5715","O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1","InChI=1S/C12H10N2O4S/c15-14(16)11-6-8-12(9-7-11)19(17,18)13-10-4-2-1-3-5-10/h1-9,13H","pKa1",7.42,20,"C=0.0001, I=0.1(KCl), mixed constant","O5","Approximate","W33",,,"benzenesulfonamide, 4-nitro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5716","O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1","InChI=1S/C12H10N2O4S/c15-14(16)11-6-4-5-10(9-11)13-19(17,18)12-7-2-1-3-8-12/h1-9,13H","pKa1",6.94,20,"C=0.0001, I=0.1(KCl), mixed constant","O5","Approximate","W33",,,"benzenesulfonamide, N-(3-nitrophenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5717","O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1","InChI=1S/C12H10N2O4S/c15-14(16)11-8-6-10(7-9-11)13-19(17,18)12-4-2-1-3-5-12/h1-9,13H","pKa1",6.2,20,"C=0.0001, I=0.1(KCl), mixed constant","O5","Approximate","W33",,,"benzenesulfonamide, N-(4-nitrophenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5718","O=S(=O)(O)c1ccc(O)c(N=Nc2ccccc2)c1","InChI=1S/C12H10N2O4S/c15-12-7-6-10(19(16,17)18)8-11(12)14-13-9-4-2-1-3-5-9/h1-8,15H,(H,16,17,18)","pKa1",7.53,"not_stated","C=0.00005, mixed constant","O5","Uncertain","M20",,,"benzenesulfonic acid, 4-hydroxy-3-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5719","O=[N+]([O-])c1ccc(P(=O)(O)Oc2ccccc2)cc1","InChI=1S/C12H10NO5P/c14-13(15)10-6-8-12(9-7-10)19(16,17)18-11-4-2-1-3-5-11/h1-9H,(H,16,17)","pKa1",2.5,"not_stated","Mixed constant","E3d","Very uncertain","B175",,,"Phenyl hydrogen p-nitrophenylphosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5720","O=[N+]([O-])c1ccc(Nc2ccccc2)c(S(=O)(=O)O)c1","InChI=1S/C12H10N2O5S/c15-14(16)10-6-7-11(12(8-10)20(17,18)19)13-9-4-2-1-3-5-9/h1-8,13H,(H,17,18,19)","pKa1(NH)",15.74,20,"C=0.001 In aq. NaOH, H_ scale","O7","Uncertain","H6",,,"benzenesulfonic acid, 2-anilino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5721","O=S(=O)(O)c1ccc(N=Nc2ccc(O)c(O)c2)cc1","InChI=1S/C12H10N2O5S/c15-11-6-3-9(7-12(11)16)14-13-8-1-4-10(5-2-8)20(17,18)19/h1-7,15-16H,(H,17,18,19)","pKa2",7.62,20,"C=0.00002, I=0.1","O5","Uncertain","N27",,,"benzenesulfonic acid, 4-(3,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20+0.5", +"serjeant5721","O=S(=O)(O)c1ccc(N=Nc2ccc(O)c(O)c2)cc1","InChI=1S/C12H10N2O5S/c15-11-6-3-9(7-12(11)16)14-13-8-1-4-10(5-2-8)20(17,18)19/h1-7,15-16H,(H,17,18,19)","pKa3",12.62,20,"C=0.00002, I=0.1","O5","Uncertain","N27",,,"benzenesulfonic acid, 4-(3,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20+0.5", +"serjeant5722","O=[N+]([O-])c1ccc(Nc2ccccc2S(=O)(=O)O)cc1","InChI=1S/C12H10N2O5S/c15-14(16)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)20(17,18)19/h1-8,13H,(H,17,18,19)","pKa1(NH)",15.59,20,"C=0.001 In aq. NaOH, H_ scale","O7","Uncertain","H6",,,"benzenesulfonic acid, 2-(4-nitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5723","O=[N+]([O-])c1ccc(Nc2ccc(S(=O)(=O)O)cc2)cc1","InChI=1S/C12H10N2O5S/c15-14(16)11-5-1-9(2-6-11)13-10-3-7-12(8-4-10)20(17,18)19/h1-8,13H,(H,17,18,19)","pKa1(NH)",15.43,20,"C=0.001. In aq. NaOH, H_ scale","O7",,"H6",,,"benzenesulfonic acid, 4-(4-nitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5724","O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)cc2O)c1","InChI=1S/C12H10N2O6S/c15-7-1-3-9(12(17)5-7)13-14-10-6-8(21(18,19)20)2-4-11(10)16/h1-6,15-17H,(H,18,19,20)","pKa1",0.1,"not_stated","C=0.00001, I=1(KCl), mixed constant","O5","Uncertain","F24",,,"benzenesulfonic acid, 4-hydroxy-3-(2,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5724","O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)cc2O)c1","InChI=1S/C12H10N2O6S/c15-7-1-3-9(12(17)5-7)13-14-10-6-8(21(18,19)20)2-4-11(10)16/h1-6,15-17H,(H,18,19,20)","pKa2",6.14,"not_stated","C=0.00001, mixed constants","O5","Uncertain","F24",,,"benzenesulfonic acid, 4-hydroxy-3-(2,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5724","O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)cc2O)c1","InChI=1S/C12H10N2O6S/c15-7-1-3-9(12(17)5-7)13-14-10-6-8(21(18,19)20)2-4-11(10)16/h1-6,15-17H,(H,18,19,20)","pKa3",7.72,"not_stated","C=0.00001, mixed constants","O5","Uncertain","F24",,,"benzenesulfonic acid, 4-hydroxy-3-(2,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5725","Nc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1","InChI=1S/C12H10N4O6S/c13-8-1-3-12(4-2-8)23(21,22)14-9-5-10(15(17)18)7-11(6-9)16(19)20/h1-7,14H,13H2","pKa1(NH)",6.19,27,"I=0.2(NaCl), mixed constant","O5","Uncertain","Y14",,,"benzenesulfonamide, 4-amino-N-(3,5-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","27+2", +"serjeant5726","O=C(CS)Nc1ccc2ccccc2c1","InChI=1S/C12H11NOS/c14-12(8-15)13-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,15H,8H2,(H,13,14)","pKa1",8.52,,,"SOL",,"U13",,,"acetamide, 2-mercapto-N-(2-naphthyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Thionalide","serjeant",,"A",, +"serjeant5726","O=C(CS)Nc1ccc2ccccc2c1","InChI=1S/C12H11NOS/c14-12(8-15)13-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,15H,8H2,(H,13,14)","pKa1",8.39,,,"SOL",,"Y4",,,"acetamide, 2-mercapto-N-(2-naphthyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Thionalide","serjeant",,"A",, +"serjeant5726","O=C(CS)Nc1ccc2ccccc2c1","InChI=1S/C12H11NOS/c14-12(8-15)13-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,15H,8H2,(H,13,14)","pKa1",8.21,,,,,"P64",,,"acetamide, 2-mercapto-N-(2-naphthyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Thionalide","serjeant",,"A",, +"serjeant5727","OP(=S)(c1ccccc1)c1ccccc1","InChI=1S/C12H11OPS/c13-14(15,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,15)","pKa1",1.88,20,"C=0.005, 7% ethanol 82% thione tautomer","E3bg","Very uncertain","K6",,,"Diphenylphosphinothioic O-acid","['manual_no_smiles']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant5728","O=S(=O)(Nc1ccccc1)c1ccccc1","InChI=1S/C12H11NO2S/c14-16(15,12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10,13H","pKa1",8.31,20,"C=0.0001, I=0.1(KCl), mixed constant","O5","Approximate","W33",,,"benzenesulfonamide, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5729","S=P(S)(Oc1ccccc1)Oc1ccccc1","InChI=1S/C12H11O2PS2/c16-15(17,13-11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,16,17)","pKa1",1.81,20,"C=0.005, 7% ethanol, mixed constant","E3bg","Uncertain","K6, K5",,,"O,O-Diphenyl hydrogen phosphorodithioate","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"7% ethanol" +"serjeant5730","O=P(S)(Oc1ccccc1)Oc1ccccc1","InChI=1S/C12H11O3PS/c13-16(17,14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H,13,17)","pKa1",1.5,20,"C=0.005, 7% ethanol +80% thiol tautomer","E3bg","Very uncertain","K6",,,"O,O-Diphenyl S-hydrogen phosphorothioate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"7% ethanol +80%" +"serjeant5731","O=P(O)(O)c1ccc(N=Nc2ccc(O)cc2)cc1","InChI=1S/C12H11N2O4P/c15-11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)19(16,17)18/h1-8,15H,(H2,16,17,18)","pKa1",6.4,,"Conditions not stated","O5","Uncertain","K60",,,"phenylphosphonic acid, 4-(4-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5732","O=[As](O)(O)c1ccc(N=Nc2ccc(O)cc2)cc1","InChI=1S/C12H11AsN2O4/c16-12-7-5-11(6-8-12)15-14-10-3-1-9(2-4-10)13(17,18)19/h1-8,16H,(H2,17,18,19)","pKa1",7.9,,"Conditions not stated","O5","Uncertain","K60",,,"benzenearsonic acid, 4-(4-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5734","Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1","InChI=1S/C12H11N3O4S/c13-9-1-7-12(8-2-9)20(18,19)14-10-3-5-11(6-4-10)15(16)17/h1-8,14H,13H2","pKa1(NH)",6.97,27,"I=0.2(NaCl), mixed constant","O5","Uncertain","Y14",,,"benzenesulfonamide, 4-amino-N-(4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","27+2", +"serjeant5735","O=S(=O)(O)c1ccc(N=NN(O)c2ccccc2)cc1","InChI=1S/C12H11N3O4S/c16-15(11-4-2-1-3-5-11)14-13-10-6-8-12(9-7-10)20(17,18)19/h1-9,16H,(H,17,18,19)","pKa1(OH)",9.99,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Approximate","P91, P89",,,"triazen-3-ol, 3-phenyl-1-(4-sulfophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5736","CN(C)c1ccc(C=C2SC(=S)NC2=O)cc1","InChI=1S/C12H12N2OS2/c1-14(2)9-5-3-8(4-6-9)7-10-11(15)13-12(16)17-10/h3-7H,1-2H3,(H,13,15,16)","pKa1",8.2,20,"I=0.1(NaClO4)","DIS","Uncertain","N17",,,"thiazolidin-4-one, 5-(4-dimethylaminobenzylidene)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5737","Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1","InChI=1S/C12H12N2O2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h1-9,14H,13H2","pKa1(NH)",8.89,20,"C=0.0001, I=0.1(KCl), mixed constant","O5","Approximate","W33",,,"benzenesulfonamide, 4-amino-N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5737","Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1","InChI=1S/C12H12N2O2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h1-9,14H,13H2","pKa1",8.07,27,"I=0.2(NaCl), mixed constant","O5","Uncertain","Y14",,,"benzenesulfonamide, 4-amino-N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5738","Nc1ccc(NS(=O)(=O)c2ccccc2)cc1","InChI=1S/C12H12N2O2S/c13-10-6-8-11(9-7-10)14-17(15,16)12-4-2-1-3-5-12/h1-9,14H,13H2","pKa1",9.05,20,"C=0.0001, I=0.1(KCl), mixed constant","O5","Approximate","W33",,,"benzenesulfonamide, N-(4-aminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5739","CCC1(c2ccccc2)C(=O)NC(=S)NC1=O","InChI=1S/C12H12N2O2S/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)","pKa1",6.3,,"Conditions not stated","E3bg","Uncertain","M68",,,"pyrimidin-4,6(1H,5H)-dione, 5-ethyl-2,3-dihydro-5-phenyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5740","CCC1(c2ccccc2)C(=O)NC(=[Se])NC1=O","InChI=1S/C12H12N2O2Se/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)","pKa1",6.02,,"Conditions not stated","E3bg","Uncertain","M68",,,"pyrimidine-4,6(1H,5H)-dione, 5-ethyl-2,3-dihydro-5-phenyl-2-selenoxo-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5741","Nc1ccc(P(=O)(O)Oc2ccccc2)cc1","InChI=1S/C12H12NO3P/c13-10-6-8-12(9-7-10)17(14,15)16-11-4-2-1-3-5-11/h1-9H,13H2,(H,14,15)","pKa1",4,"not_stated","Mixed constant","E3d","Very uncertain","B175",,,"Phenyl hydrogen 4-aminophenylphosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5743","Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1","InChI=1S/C12H13N3O4S2/c13-9-4-6-11(7-5-9)21(18,19)15-10-2-1-3-12(8-10)20(14,16)17/h1-8,15H,13H2,(H2,14,16,17)","pKa1(NH)",7.81,27,"I=0.2(NaCl), mixed constant","O5","Uncertain","Y14",,,"benzenesulfonamide, 4-amino-N(S)-(3-aminosulfonylphenyl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A","27+2", +"serjeant5744","Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1","InChI=1S/C12H13N3O4S2/c13-9-1-5-12(6-2-9)21(18,19)15-10-3-7-11(8-4-10)20(14,16)17/h1-8,15H,13H2,(H2,14,16,17)","pKa1(NH)",7.45,27,"I=0.2(NaCl), mixed constant","O5","Uncertain","Y14",,,"benzenesulfonamide, 4-amino-N(S)-(4-aminosulfonylphenyl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A","27+2", +"serjeant5745","O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1","InChI=1S/C12H13BrN2O5/c13-8-1-3-9(4-2-8)14-10(16)5-15(6-11(17)18)7-12(19)20/h1-4H,5-7H2,(H,14,16)(H,17,18)(H,19,20)","pKaH1",1.6,25,"C=0.005, I=0.1(KCl)","E3bg","Uncertain","S66",,,"3-Azapentanedioic acid, 3-(4-bromophenylcarbamoyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5745","O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1","InChI=1S/C12H13BrN2O5/c13-8-1-3-9(4-2-8)14-10(16)5-15(6-11(17)18)7-12(19)20/h1-4H,5-7H2,(H,14,16)(H,17,18)(H,19,20)","pKa1",2.2,25,"C=0.005, I=0.1(KCl)","E3bg","Uncertain","S66",,,"3-Azapentanedioic acid, 3-(4-bromophenylcarbamoyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5745","O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1","InChI=1S/C12H13BrN2O5/c13-8-1-3-9(4-2-8)14-10(16)5-15(6-11(17)18)7-12(19)20/h1-4H,5-7H2,(H,14,16)(H,17,18)(H,19,20)","pKa2",5.9,25,"C=0.005, I=0.1(KCl)","E3bg","Approximate","S66",,,"3-Azapentanedioic acid, 3-(4-bromophenylcarbamoyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant5746","Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1","InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)","pK(SO2NH)",7.49,20,"C=0.0025, I=0.1(KCl), mixed constant","E3bg","Approximate","W34",,,"benzenesulfonamide, 4-amino-N(S)-(2,6-dimethylpyrimidin-4-yl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"other",, +"serjeant5747","Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1","InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)","pK(SO2NH)",7.51,20,"C=0.0025, I=0.1(KCl), mixed constant","E3bg","Approximate","W34",,,"benzenesulfonamide, 4-amino-N(S)-(4,6-dimethylpyrimidin-2-yl)-","['manual_inconsistent']",1,"Diazil","serjeant",,"other",, +"serjeant5748","O=C(O)CC[As](CCC(=O)O)c1ccc(Cl)cc1","InChI=1S/C12H14AsClO4/c14-10-3-1-9(2-4-10)13(7-5-11(15)16)8-6-12(17)18/h1-4H,5-8H2,(H,15,16)(H,17,18)","pKa1",4.17,20,"I=0.1(KNO3)","E3bg","Approximate","P38",,,"3,3'-Arsinodipropanoic acid, As-(4-chlorophenyl)-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant5748","O=C(O)CC[As](CCC(=O)O)c1ccc(Cl)cc1","InChI=1S/C12H14AsClO4/c14-10-3-1-9(2-4-10)13(7-5-11(15)16)8-6-12(17)18/h1-4H,5-8H2,(H,15,16)(H,17,18)","pKa2",5.08,20,"I=0.1(KNO3)","E3bg","Approximate","P38",,,"3,3'-Arsinodipropanoic acid, As-(4-chlorophenyl)-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant5750","CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O","InChI=1S/C12H16N2O2S/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)","pKa1",7.12,28,"2% ethanol","O5","Uncertain","S14",,,"pyrimidine-4,6(1H,5H)-dione, 5-cyclohex-1-enyl-5-ethyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5750","CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O","InChI=1S/C12H16N2O2S/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)","pKa2",11.8,28,"2% ethanol","O5","Uncertain","S14",,,"pyrimidine-4,6(1H,5H)-dione, 5-cyclohex-1-enyl-5-ethyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5751","O=[N+]([O-])c1ccc(P(=O)(O)OC2CCCCC2)cc1","InChI=1S/C12H16NO5P/c14-13(15)10-6-8-12(9-7-10)19(16,17)18-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,16,17)","pKa1",2.6,"not_stated","Mixed constant","E3d","Very uncertain","B175",,,"Cyclohexyl hydrogen 4-nitrophenylphosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5752a","Cl(=O)(=O)(=O)[O-].C[N+](C1=CC(=C(C=C1)O)\C=C/C(=O)O)(C)C","InChI=1S/C12H15NO3.ClHO4/c1-13(2,3)10-5-6-11(14)9(8-10)4-7-12(15)16;2-1(3,4)5/h4-8H,1-3H3,(H-,14,15,16);(H,2,3,4,5)/b7-4-;","pKa1",3.43,30,"I=1.0(LiCl), mixed constant","O5","Approximate","H36",,,"N,N,N-Trimethyl-3-(2-carboxyvinyl)-4-hydroxyanilinium perchlorate","['OPSIN_name1', 'chemaxon_name1']",2,"Propenoic acid, 3-(2-hydroxy-5-trimethylammonio)phenyl-, perchlorate","serjeant",,"A",, +"serjeant5753","C=C(Br)CC1(C(CC)CC)C(=O)NC(=O)NC1=O","InChI=1S/C12H17BrN2O3/c1-4-8(5-2)12(6-7(3)13)9(16)14-11(18)15-10(12)17/h8H,3-6H2,1-2H3,(H2,14,15,16,17,18)","pKa1",7.7,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-bromoallyl)-5-(1-ethylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5754","Cc1ncc(CO)c(C=NC(C(=O)O)C(C)OP(=O)(O)O)c1O","InChI=1S/C12H17N2O8P/c1-6-11(16)9(8(5-15)3-13-6)4-14-10(12(17)18)7(2)22-23(19,20)21/h3-4,7,10,15-16H,5H2,1-2H3,(H,17,18)(H2,19,20,21)","pKa1",10.48,25,"C=0.0001, I=1.0(KCl), pK of aldimine","O5","Approximate","M111",,,"butanoic acid, 2-(3-hydroxy-5-hydroxymethyl-2-methylpyridin-4-yl)methyleneamino-3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Pyridoxylidene-O-phosphotreonine","serjeant",,"A",, +"serjeant5755","CN1CC[NH+](C(=O)c2ccc(N)cc2)CC1.[Cl-]","InChI=1S/C12H17N3O.ClH/c1-14-6-8-15(9-7-14)12(16)10-2-4-11(13)5-3-10;/h2-5H,6-9,13H2,1H3;1H","pKa1",8.9,25,,"E3bg","Uncertain","F35a",,,"1-Piperazinium chloride, 1-(p-aminobenzoyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5756","C[N+](C)(C)c1cccc(CCC(=O)O)c1.[I-]","InChI=1S/C12H17NO2.HI/c1-13(2,3)11-6-4-5-10(9-11)7-8-12(14)15;/h4-6,9H,7-8H2,1-3H3;1H","pKa1",4.17,25,,"E3ag","Approximate","H48","Values in mixed solvents are also given",,"N,N,N-Trimethyl 3-(2-carboxyethyl)anilinium iodide","['manual_inconsistent']",1,"Propanoic acid, 3-(3-trimethylammoniophenyl)-, iodide","serjeant",,"A",, +"serjeant5757","C[N+](C)(C)c1ccc(CCC(=O)O)cc1.[I-]","InChI=1S/C12H17NO2.HI/c1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15;/h4-5,7-8H,6,9H2,1-3H3;1H","pKa1",4.22,25,,"E3ag","Approximate","H48","Values in mixed solvents are also given",,"N,N,N-Trimethyl 4-(2-carboxyethyl)anilinium iodide","['manual_inconsistent']",1,"Propanoic acid, 3-(4-trimethylammoniophenyl)-, iodide","serjeant",,"A",, +"serjeant5759","Nc1ccc(P(=O)(O)OC2CCCCC2)cc1","InChI=1S/C12H18NO3P/c13-10-6-8-12(9-7-10)17(14,15)16-11-4-2-1-3-5-11/h6-9,11H,1-5,13H2,(H,14,15)","pKa1",3.9,"not_stated","Mixed constant","E3d","Very uncertain","B175",,,"Cyclohexyl hydrogen 4-aminophenylphosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5760","CN(C)Cc1cc(Cl)cc(CN(C)C)c1O","InChI=1S/C12H19ClN2O/c1-14(2)7-9-5-11(13)6-10(12(9)16)8-15(3)4/h5-6,16H,7-8H2,1-4H3","pKa1",5.2,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"phenol, 2,6-bis(dimethylaminomethyl)-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5761","CN(C)Cc1cc(F)cc(CN(C)C)c1O","InChI=1S/C12H19FN2O/c1-14(2)7-9-5-11(13)6-10(12(9)16)8-15(3)4/h5-6,16H,7-8H2,1-4H3","pKa1",5.77,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"phenol, 2,6-bis(dimethylaminomethyl)-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5762","C[N+](C)(CCC(=O)NO)Cc1ccccc1.[Br-]","InChI=1S/C12H18N2O2.BrH/c1-14(2,9-8-12(15)13-16)10-11-6-4-3-5-7-11;/h3-7H,8-10H2,1-2H3,(H-,13,15,16);1H","pKa1",8.4,25,"C=0.02, I=0.1(KCl), mixed constant","E3bg","Uncertain","M66",,,"N-Benzyl N,N-dimethyl 2-(hydroxycarbamoyl)ethylammonium bromide","['manual_inconsistent']",1,"Propanohydroxamic acid, 3-(N-benzyl-N,N-dimethylammonio)-, bromide","serjeant",,"A","25(?)", +"serjeant5763","C[N+](C)(C)CCCc1ccccc1O.I","InChI=1S/C12H19NO.HI/c1-13(2,3)10-6-8-11-7-4-5-9-12(11)14;/h4-5,7,9H,6,8,10H2,1-3H3;1H/p+1","pKa1",9.78,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 2-(3-N,N,N-trimethylammoniopropyl)-, iodide-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant5764","C[N+](C)(C)CCCc1cccc(O)c1.I","InChI=1S/C12H19NO.HI/c1-13(2,3)9-5-7-11-6-4-8-12(14)10-11;/h4,6,8,10H,5,7,9H2,1-3H3;1H/p+1","pKa1",9.64,25,"I=0.1(KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 3-(3-N,N,N-trimethylammoniopropyl)-, iodide-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant5765","C[N+](C)(C)CCCc1ccc(O)cc1.I","InChI=1S/C12H19NO.HI/c1-13(2,3)10-4-5-11-6-8-12(14)9-7-11;/h6-9H,4-5,10H2,1-3H3;1H/p+1","pKa1",9.8,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","E20",,,"phenol, 4-(3-N,N,N-trimethylammoniopropyl)-, iodide-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant5766","O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKaH1",1.8,20,"I=0.1(KNO3)","E3bg","Uncertain","A54","Thermodynamic quantities are also given",,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-","['manual_no_smiles']",1,,"serjeant",,"AH",, +"serjeant5766","O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKaH2",2.52,20,"I=0.1(KNO3)","E3bg","Uncertain","A54","Thermodynamic quantities are also given",,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-","['manual_no_smiles']",1,,"serjeant",,"AH",, +"serjeant5766","O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa1",8.47,20,"I=0.1(KNO3)","E3bg","Approximate","A54","Thermodynamic quantities are also given",,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-","['manual_no_smiles']",1,,"serjeant",,"A","20 (assumed)", +"serjeant5766","O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa2",9.42,20,"I=0.1(KNO3)","E3bg","Approximate","A54","Thermodynamic quantities are also given",,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-","['manual_no_smiles']",1,,"serjeant",,"A","20 (assumed)", +"serjeant5766","O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKaH1",2.1,20,"I=1.0((Me)4NCl), concentration constants","E3bh","Uncertain","A55","Values in other inert salt solutions are also given",,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-","['manual_no_smiles']",1,,"serjeant",,"AH",, +"serjeant5766","O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKaH2",2.5,20,"I=1.0((Me)4NCl), concentration constants","E3bh","Uncertain","A55","Values in other inert salt solutions are also given",,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-","['manual_no_smiles']",1,,"serjeant",,"AH",, +"serjeant5766","O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa1",8.29,20,"I=1.0((Me)4NCl), concentration constants","E3bh","Approximate","A55","Values in other inert salt solutions are also given",,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-","['manual_no_smiles']",1,,"serjeant",,"A","20 (assumed)", +"serjeant5766","O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa2",9.29,20,"I=1.0((Me)4NCl), concentration constants","E3bh","Approximate","A55","Values in other inert salt solutions are also given",,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-","['manual_no_smiles']",1,,"serjeant",,"A","20 (assumed)", +"serjeant5766","O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKaH1",1.8,20,"I=0.1 (KCl), concentration constants","E3bg","Uncertain","S50",,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-","['manual_no_smiles']",1,,"serjeant",,"AH",, +"serjeant5766","O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKaH2",2.52,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","S50",,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-","['manual_no_smiles']",1,,"serjeant",,"AH","20 (assumed)", +"serjeant5766","O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa1",8.38,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","S50",,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-","['manual_no_smiles']",1,,"serjeant",,"A","20 (assumed)", +"serjeant5766","O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa2",9.42,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","S50",,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-","['manual_no_smiles']",1,,"serjeant",,"A","20 (assumed)", +"serjeant5767","O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8S2/c15-9(16)5-13(6-10(17)18)1-3-23-24-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKaH2",2,20,"I=0.1(KCl), concentration constants","E3bg","Uncertain","S50",,,"6,7-Dithia-3,10-diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"Dithiodiethylenedinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant5767","O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8S2/c15-9(16)5-13(6-10(17)18)1-3-23-24-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKaH1",2.53,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","S50",,,"6,7-Dithia-3,10-diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"Dithiodiethylenedinitrilotetraacetic acid","serjeant",,"AH","20 (assumed)", +"serjeant5767","O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8S2/c15-9(16)5-13(6-10(17)18)1-3-23-24-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa1",8.24,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","S50",,,"6,7-Dithia-3,10-diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"Dithiodiethylenedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5767","O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C12H20N2O8S2/c15-9(16)5-13(6-10(17)18)1-3-23-24-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)","pKa2",9.23,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","S50",,,"6,7-Dithia-3,10-diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"Dithiodiethylenedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant5769","CCCCOP(=O)(NP(=O)(OCC)OCC)OCCCC","InChI=1S/C12H29NO6P2/c1-5-9-11-18-21(15,19-12-10-6-2)13-20(14,16-7-3)17-8-4/h5-12H2,1-4H3,(H,13,14,15)","pKa1",4.73,20,"C=0.005, 7% ethanol, mixed constant","E3bg","Uncertain","G19",,,"O,O-Diethyl phosphoramidate, N-dibutoxyphosphinyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant5770","CC(C)OP(=O)(NP(=O)(OC(C)C)OC(C)C)OC(C)C","InChI=1S/C12H29NO6P2/c1-9(2)16-20(14,17-10(3)4)13-21(15,18-11(5)6)19-12(7)8/h9-12H,1-8H3,(H,13,14,15)","pKa1",6.32,20,"C=0.005, 7% ethanol, mixed constant","E3bg","Uncertain","G19",,,"O,O-Diisopropyl phosphoramidate N-diisopropoxyphosphinyl-","['manual_no_smiles']",1,,"serjeant",,"A",,"7% ethanol" +"serjeant5771","OP(=S)(c1ccc(Cl)cc1)c1ccc(Cl)cc1","InChI=1S/C12H9Cl2OPS/c13-9-1-5-11(6-2-9)16(15,17)12-7-3-10(14)4-8-12/h1-8H,(H,15,17)","pKa1",1.6,20,"C=0.005, 7% ethanol 54% thiol tautomer","E3bg","Very uncertain","K6",,,"Bis(4-chlorophenyl)phosphinothioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant5772","O=[N+]([O-])c1ccc(Nc2ccc(Cl)cc2)c(S(=O)(=O)O)c1","InChI=1S/C12H9ClN2O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(16)17)7-12(11)21(18,19)20/h1-7,14H,(H,18,19,20)","pKa1(NH)",15.55,20,"C=0.001 +In aq. NaOH, H_ scale","O7",,"H6",,,"benzenesulfonic acid, 2-(4-chloroanilino)-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5773","O=S(=O)(O)c1ccc(N=Nc2cc(O)c(O)cc2Br)cc1","InChI=1S/C12H9BrN2O5S/c13-9-5-11(16)12(17)6-10(9)15-14-7-1-3-8(4-2-7)21(18,19)20/h1-6,16-17H,(H,18,19,20)","pKa2",6.72,20,"I=0.1","O5","Uncertain","B32",,,"benzenesulfonic acid, 4-(2-bromo-4,5-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5773","O=S(=O)(O)c1ccc(N=Nc2cc(O)c(O)cc2Br)cc1","InChI=1S/C12H9BrN2O5S/c13-9-5-11(16)12(17)6-10(9)15-14-7-1-3-8(4-2-7)21(18,19)20/h1-6,16-17H,(H,18,19,20)","pKa3",11.9,20,"I=0.1","O5","Uncertain","B32",,,"benzenesulfonic acid, 4-(2-bromo-4,5-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5774","O=S(=O)(Nc1ccccc1)c1ccc(Cl)cc1","InChI=1S/C12H10ClNO2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h1-9,14H","pKa1",7.98,20,"C=0.0001, I=0.1 (KCl)., mixed constant","O5","Approximate","V33",,,"benzenesulfonamide, 4-chloro-N-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5775","O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1","InChI=1S/C12H10ClNO2S/c13-10-6-8-11(9-7-10)14-17(15,16)12-4-2-1-3-5-12/h1-9,14H","pKa1",7.93,20,"C=0.0001, I=0.1(KCl), mixed constant","O5","Approximate","W33",,,"benzenesulfonamide, N-(4-chlorophenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5776","Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1","InChI=1S/C12H10Cl2N2O2S/c13-8-5-9(14)7-11(6-8)16-19(17,18)12-3-1-10(15)2-4-12/h1-7,16H,15H2","pKa1(NH)",7.54,27,"I=0.2(NaCl), mixed constant","O5","Uncertain","Y14",,,"benzenesulfonamide, 4-amino-N(S)-(3,5-dichlorophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A","27+2", +"serjeant5777","Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2)cc1","InChI=1S/C12H10ClN3O4S/c13-8-5-10(7-11(6-8)16(17)18)15-21(19,20)12-3-1-9(14)2-4-12/h1-7,15H,14H2","pKa1(NH)",6.92,27,"I=0.2(NaCl), mixed constant","O5","Uncertain","Y14",,,"benzenesulfonamide, 4-amino-N(S)-(3-chloro-5-nitrophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A","27+2", +"serjeant5778","Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1","InChI=1S/C12H10ClN3O4S/c13-11-6-3-9(7-12(11)16(17)18)15-21(19,20)10-4-1-8(14)2-5-10/h1-7,15H,14H2","pKa1(NH)",7.16,27,"I=0.2(NaCl), mixed constant","O5","Uncertain","Y14",,,"benzenesulfonamide, 4-amino-N(S)-(4-chloro-3-nitrophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A","27+2", +"serjeant5779","Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1","InChI=1S/C12H11ClN2O2S/c13-9-2-1-3-11(8-9)15-18(16,17)12-6-4-10(14)5-7-12/h1-8,15H,14H2","pKa1(NH)",8.28,27,"I=0.2(NaCl), mixed constant","O5","Uncertain","Y14",,,"benzenesulfonamide, 4-amino-N(S)-(3-chlorophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A","27+2", +"serjeant5780","Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1","InChI=1S/C12H11ClN2O2S/c13-9-1-5-11(6-2-9)15-18(16,17)12-7-3-10(14)4-8-12/h1-8,15H,14H2","pKa1(NH)",8.56,27,"I=0.2(NaCl), mixed constant","O5","Uncertain","Y14",,,"benzenesulfonamide, 4-amino-N(S)-(4-chlorophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A","27+2", +"serjeant5781","N#CC(=CC=CC(C#N)=C(C#N)C#N)C(C#N)C#N","InChI=1S/C13H4N6/c14-4-10(12(6-16)7-17)2-1-3-11(5-15)13(8-18)9-19/h1-3,12H","pKa1",-3.55,25,"In aq. HClO4 solutions, Ho scale","O6","Uncertain","B116",,,"1,3,5-Heptatriene-1,1,2,6,7,7-hexacarbonitrile","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant5781","N#CC(=CC=CC(C#N)=C(C#N)C#N)C(C#N)C#N","InChI=1S/C13H4N6/c14-4-10(12(6-16)7-17)2-1-3-11(5-15)13(8-18)9-19/h1-3,12H","pKa1",-3.9,25,"In aq. H2SO4 solutions, Ho scale","O6","Uncertain","B116",,,"1,3,5-Heptatriene-1,1,2,6,7,7-hexacarbonitrile","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)","H2SO4" +"serjeant5782","O=C1C=C(O)c2cccc3cccc1c23","InChI=1S/C13H8O2/c14-11-7-12(15)10-6-2-4-8-3-1-5-9(11)13(8)10/h1-7,14H","pKa1",-2.1,,,"O",,"K13",,,"1-Phenalenone, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5782","O=C1C=C(O)c2cccc3cccc1c23","InChI=1S/C13H8O2/c14-11-7-12(15)10-6-2-4-8-3-1-5-9(11)13(8)10/h1-7,14H","pKa2(OH)",4.8,,,"O",,"K13",,,"1-Phenalenone, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5783","O=C(c1ccccc1)c1ccc(O)cc1","InChI=1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H","pKa1",7.95,25,,"O5","Approximate","C79",,,"benzophenone, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5784","O=C(c1cccc(O)c1)c1ccc(O)cc1O","InChI=1S/C13H10O4/c14-9-3-1-2-8(6-9)13(17)11-5-4-10(15)7-12(11)16/h1-7,14-16H","pKa1",7.02,25,"I=0.083","O5","Approximate","M14",,,"benzophenone, 2,3',4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5784","O=C(c1cccc(O)c1)c1ccc(O)cc1O","InChI=1S/C13H10O4/c14-9-3-1-2-8(6-9)13(17)11-5-4-10(15)7-12(11)16/h1-7,14-16H","pKa2",9.24,25,"I=0.083","O5","Approximate","M14",,,"benzophenone, 2,3',4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5784","O=C(c1cccc(O)c1)c1ccc(O)cc1O","InChI=1S/C13H10O4/c14-9-3-1-2-8(6-9)13(17)11-5-4-10(15)7-12(11)16/h1-7,14-16H","pKa3",12.2,25,"I=0.083","O5","Approximate","M14",,,"benzophenone, 2,3',4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5785","c1ccc(-c2nc3ccccc3[nH]2)cc1","InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)","pKa1",11.91,25,"C=0.000098","O5","Approximate","W1",,,"benzimidazole, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5786","Cc1cc2ccccc2c(C(=O)O)c1C","InChI=1S/C13H12O2/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)13(14)15/h3-7H,1-2H3,(H,14,15)","pKa1",2.831,25,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5786","Cc1cc2ccccc2c(C(=O)O)c1C","InChI=1S/C13H12O2/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)13(14)15/h3-7H,1-2H3,(H,14,15)","pKa1",2.483,15,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5786","Cc1cc2ccccc2c(C(=O)O)c1C","InChI=1S/C13H12O2/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)13(14)15/h3-7H,1-2H3,(H,14,15)","pKa1",2.629,20,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5786","Cc1cc2ccccc2c(C(=O)O)c1C","InChI=1S/C13H12O2/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)13(14)15/h3-7H,1-2H3,(H,14,15)","pKa1",3.021,30,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5786","Cc1cc2ccccc2c(C(=O)O)c1C","InChI=1S/C13H12O2/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)13(14)15/h3-7H,1-2H3,(H,14,15)","pKa1",3.196,35,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5786","Cc1cc2ccccc2c(C(=O)O)c1C","InChI=1S/C13H12O2/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)13(14)15/h3-7H,1-2H3,(H,14,15)","pKa1",3.351,40,,"O5","Approximate","B125","Thermodynamic quantities are derived from the results",,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5787","COc1ccccc1-c1ccccc1O","InChI=1S/C13H12O2/c1-15-13-9-5-3-7-11(13)10-6-2-4-8-12(10)14/h2-9,14H,1H3","pKa1",10.4,20,"C=0.0001, mixed constant","O5","Approximate","M128",,,"biphenyl-2-ol, 2'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5788","COc1ccc(-c2ccccc2O)cc1","InChI=1S/C13H12O2/c1-15-11-8-6-10(7-9-11)12-4-2-3-5-13(12)14/h2-9,14H,1H3","pKa1",11.38,,,"E",,"D49",,,"biphenyl-2-ol, 4'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5789","Oc1ccccc1Cc1ccccc1O","InChI=1S/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2","pKa1",7.5,25,"C=0.0001, mixed constants","O5","Uncertain","F36",,,"phenol, 2-(2-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+1", +"serjeant5789","Oc1ccccc1Cc1ccccc1O","InChI=1S/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2","pKa2",11.6,25,"C=0.0001, mixed constants","O5","Uncertain","F36",,,"phenol, 2-(2-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+1", +"serjeant5790","Oc1ccc(Cc2ccccc2O)cc1","InChI=1S/C13H12O2/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h1-8,14-15H,9H2","pKa1",8,25,"C=0.0001, mixed constants","O5","Uncertain","F36",,,"phenol, 2-(4-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+1", +"serjeant5790","Oc1ccc(Cc2ccccc2O)cc1","InChI=1S/C13H12O2/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h1-8,14-15H,9H2","pKa2",10.9,25,"C=0.0001, mixed constants","O5","Uncertain","F36",,,"phenol, 2-(4-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+1", +"serjeant5791","Oc1ccc(Cc2ccc(O)cc2)cc1","InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2","pKa1",7.55,25,"C=0.0001, mixed constants","O5","Uncertain","F36",,,"phenol, 4-(4-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+1", +"serjeant5791","Oc1ccc(Cc2ccc(O)cc2)cc1","InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2","pKa2",10.8,25,"C=0.0001, mixed constants","O5","Uncertain","F36",,,"phenol, 4-(4-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+1", +"serjeant5792","CCOC(=O)c1cc(O)cc2ccccc12","InChI=1S/C13H12O3/c1-2-16-13(15)12-8-10(14)7-9-5-3-4-6-11(9)12/h3-8,14H,2H2,1H3","pKa1",8.89,25,"C=0.001","O5","Approximate","B155",,,"Ethyl 3-hydroxy-1-naphthalenecarboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5793","CC(C)C(=O)C1C(=O)c2ccccc2C1=O","InChI=1S/C13H12O3/c1-7(2)11(14)10-12(15)8-5-3-4-6-9(8)13(10)16/h3-7,10H,1-2H3","pKa1",3.2,18,"1% ethanol, mixed constant","O5 or E3d","Uncertain","W25",,,"1,3-Indandione, 2-isobutyryl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A","18+2","1% ethanol" +"serjeant5794","O=C(O)c1ccc(C23CCCC2C3)cc1","InChI=1S/C13H14O2/c14-12(15)9-3-5-10(6-4-9)13-7-1-2-11(13)8-13/h3-6,11H,1-2,7-8H2,(H,14,15)","pKa1",4.02,,"Conditions not stated","O5","Uncertain","S62",,,"benzoic acid, 4-(bicyclo[3.1.0]hex-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5795","CCc1ccc(O)c2c(CC)c(C)oc12","InChI=1S/C13H16O2/c1-4-9-6-7-11(14)12-10(5-2)8(3)15-13(9)12/h6-7,14H,4-5H2,1-3H3","pKa1",9.94,20,"2% ethanol","O5","Approximate","D32",,,"benzo[b]furan-4-ol, 3,7-diethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5796","O=C(O)c1ccc(C2CCCCC2)cc1","InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,14,15)","pKa1",4.39,,"Conditions not stated","O5","Uncertain","S62",,,"benzoic acid, 4-cyclohexyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5797","COC(=O)CC(C)(Cc1ccccc1)C(=O)O","InChI=1S/C13H16O4/c1-13(12(15)16,9-11(14)17-2)8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,15,16)","pKa1",4.65,20,,"E3bg","Approximate","F28",,,"butanoic acid, 2-benzyl-4-methoxy-2-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5798","CCC(CC(=O)OC)(C(=O)O)c1ccccc1","InChI=1S/C13H16O4/c1-3-13(12(15)16,9-11(14)17-2)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,15,16)","pKa1",4.18,20,,"E3bg","Approximate","F28",,,"butanoic acid, 2-methoxycarbonylmethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5799","CCC(CC(=O)O)(CC(=O)O)c1ccccc1","InChI=1S/C13H16O4/c1-2-13(8-11(14)15,9-12(16)17)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15)(H,16,17)","pKa1",3.89,25,"C=0.00125, mixed constants","E3bg","Approximate","B146",,,"pentanedioic acid, 3-ethyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5799","CCC(CC(=O)O)(CC(=O)O)c1ccccc1","InChI=1S/C13H16O4/c1-2-13(8-11(14)15,9-12(16)17)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15)(H,16,17)","pKa2",6.95,25,"C=0.00125, mixed constants","E3bg","Approximate","B146",,,"pentanedioic acid, 3-ethyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5800","CCC(CC(=O)O)(C(=O)OC)c1ccccc1","InChI=1S/C13H16O4/c1-3-13(9-11(14)15,12(16)17-2)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,14,15)","pKa1",4.46,20,,"E3bg","Approximate","F28",,,"pentanoic acid, 3-methoxycarbonyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5801","O=C(O)CCCCCCc1ccccc1","InChI=1S/C13H18O2/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H,14,15)","pKa1",5.07,20,"C=0.001. Value obtained by extrapolation from data in ethanol and dioxane solutions","E3bg","Uncertain","R55",,,"heptanoic acid, 7-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5802","COC(=O)C(C(C(=O)O)C(C)(C)C)C(C)(C)C","InChI=1S/C13H24O4/c1-12(2,3)8(10(14)15)9(11(16)17-7)13(4,5)6/h8-9H,1-7H3,(H,14,15)","pKa1",5.57,25,"racemic","E3bg","Approximate","G22",,,"pentanoic acid, 2-tert-butyl-3-methoxycarbonyl-4,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5802","COC(=O)C(C(C(=O)O)C(C)(C)C)C(C)(C)C","InChI=1S/C13H24O4/c1-12(2,3)8(10(14)15)9(11(16)17-7)13(4,5)6/h8-9H,1-7H3,(H,14,15)","pKa2",6.08,25,"racemic","E3bg","Approximate","G22",,,"pentanoic acid, 2-tert-butyl-3-methoxycarbonyl-4,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant5803","CCC(CC)(C(=O)O)C(CC)(CC)C(=O)OC","InChI=1S/C13H24O4/c1-6-12(7-2,10(14)15)13(8-3,9-4)11(16)17-5/h6-9H2,1-5H3,(H,14,15)","pKa1",5.34,25,,"E3bg","Approximate","G22",,,"pentanoic acid, 2,2,3-triethyl-3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5803","CCC(CC)(C(=O)O)C(CC)(CC)C(=O)OC","InChI=1S/C13H24O4/c1-6-12(7-2,10(14)15)13(8-3,9-4)11(16)17-5/h6-9H2,1-5H3,(H,14,15)","pKa2",5.83,25,,"E3bg","Approximate","G22",,,"pentanoic acid, 2,2,3-triethyl-3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant5804","O=C(O)c1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F","InChI=1S/C13HF9O2/c14-4-1(5(15)9(19)3(8(4)18)13(23)24)2-6(16)10(20)12(22)11(21)7(2)17/h(H,23,24)","pKa1",1.42,25,"Low solubility. Estimated from stretching frequencies",,"Uncertain","R56",,,"4-Biphenylcarboxylic acid, perfluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5806","O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C13H8N4O8/c18-13(19)10-5-9(16(22)23)6-11(17(24)25)12(10)14-7-1-3-8(4-2-7)15(20)21/h1-6,14H,(H,18,19)","pKa2",12.98,20,"C=0.001 In aq. NaOH, H_ scale","O7","Uncertain","H6",,,"benzoic acid, 3,5-dinitro-2-(4-nitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5807","O=C(O)c1ccccc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]","InChI=1S/C13H8N4O8/c18-13(19)8-3-1-2-4-9(8)14-12-10(16(22)23)5-7(15(20)21)6-11(12)17(24)25/h1-6,14H,(H,18,19)","pKa2(NH)",12.59,20,"C=0.001 In aq. NaOH, H_ scale","O7","Uncertain","H6",,,"benzoic acid, 2-(2,4,6-trinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5808","O=C(O)c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1","InChI=1S/C13H8N4O8/c18-13(19)7-2-1-3-8(4-7)14-12-10(16(22)23)5-9(15(20)21)6-11(12)17(24)25/h1-6,14H,(H,18,19)","pKa2(NH)",10.78,20,"C=0.001 In aq. NaCH, H_ scale","O7","Uncertain","H6",,,"benzoic acid, 3-(2,4,6-trinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5809","Oc1cccc2cc3ccccc3nc12","InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H","pKaH1",5.31,"not_stated","Mixed constants","O5","Uncertain","I21",,,"4-Acridinol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant5809","Oc1cccc2cc3ccccc3nc12","InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H","pKa1",9.84,"not_stated","Mixed constants","O5","Uncertain","I21",,,"4-Acridinol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5810","O=C(O)c1cc(N=Nc2ccccc2[N+](=O)[O-])ccc1O","InChI=1S/C13H9N3O5/c17-12-6-5-8(7-9(12)13(18)19)14-15-10-3-1-2-4-11(10)16(20)21/h1-7,17H,(H,18,19)","pKa2",11.06,,,"O5",,"M108",,,"benzoic acid, 2-hydroxy-5-(2-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5811","O=C(O)c1cc(N=Nc2cccc([N+](=O)[O-])c2)ccc1O","InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19)","pKa2",11.23,,,"O5",,"M108",,,"benzoic acid, 2-hydroxy-5-(3-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5812","O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O","InChI=1S/C13H9N3O5/c17-12-6-3-9(7-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21/h1-7,17H,(H,18,19)","pKa2",10.91,,,"O5",,"M108",,,"benzoic acid, 2-hydroxy-5-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5813","O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1","InChI=1S/C13H9N3O6/c17-13(18)8-2-1-3-9(6-8)14-11-5-4-10(15(19)20)7-12(11)16(21)22/h1-7,14H,(H,17,18)","pKa1(NH)",14.57,20,"C=0.001 In aq. HaOH, H_ scale","O7","Uncertain","H6",,,"benzoic acid, 3-(2,4-dinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5814","O=C(O)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1","InChI=1S/C13H9N3O6/c17-13(18)8-1-3-9(4-2-8)14-11-6-5-10(15(19)20)7-12(11)16(21)22/h1-7,14H,(H,17,18)","pKa1(NH)",14.28,20,"C=0.001 In aq. NaOH, H_ scale","O7","Uncertain","H6",,,"benzoic acid, 4-(2,4-dinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5816","O=C(CC(=O)c1ccc[se]1)c1ccccc1","InChI=1S/C13H10O2Se/c14-11(10-5-2-1-3-6-10)9-12(15)13-7-4-8-16-13/h1-8H,9H2","pKa1",9.05,25,"I=0.1(NaClO4)",,,"E7",,,"1,3-Propanedione, 1-phenyl-3-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","room temp", +"serjeant5817","O=C(O)c1cc(N=Nc2ccccc2)ccc1O","InChI=1S/C13H10N2O3/c16-12-7-6-10(8-11(12)13(17)18)15-14-9-4-2-1-3-5-9/h1-8,16H,(H,17,18)","pKa1",2.3,,,"O5",,"M108",,,"benzoic acid, 2-hydroxy-5-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5817","O=C(O)c1cc(N=Nc2ccccc2)ccc1O","InChI=1S/C13H10N2O3/c16-12-7-6-10(8-11(12)13(17)18)15-14-9-4-2-1-3-5-9/h1-8,16H,(H,17,18)","pKa2",11.64,,,"O5",,"M108",,,"benzoic acid, 2-hydroxy-5-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5818","Cn1c(=O)c2ncc(=O)[nH]c2n(-c2ccccc2)c1=O","InChI=1S/C13H10N4O3/c1-16-12(19)10-11(15-9(18)7-14-10)17(13(16)20)8-5-3-2-4-6-8/h2-7H,1H3,(H,15,18)","pKa1",3.49,20,"C=0.001","E3bg","Approximate","P47",,,"pteridine-2,4,7(1H,3H,8H)-trione, 3-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5819","O=C(Nc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1","InChI=1S/C13H10N2O4/c16-12-7-3-10(4-8-12)14-13(17)9-1-5-11(6-2-9)15(18)19/h1-8,16H,(H,14,17)","pKa1",9.5,25,"1.6% CH3CN","O5","Approximate","D46",,,"benzenecarboxamide, N-(4-hydroxyohenyl)-4-nitro-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant5820","O=C(c1cccc([N+](=O)[O-])c1)N(O)c1ccccc1","InChI=1S/C13H10N2O4/c16-13(14(17)11-6-2-1-3-7-11)10-5-4-8-12(9-10)15(18)19/h1-9,17H","pKa1",7.67,30,"C=0.001, I=0.1(NaClO4), concentration constant","E3bg","Approximate","D62",,,"benzohydroxamic acid, 3-nitro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5821","O=C(O)c1ccccc1N=Nc1ccc(O)c(O)c1","InChI=1S/C13H10N2O4/c16-11-6-5-8(7-12(11)17)14-15-10-4-2-1-3-9(10)13(18)19/h1-7,16-17H,(H,18,19)","pKa1",3.12,18,"I=1",,"Uncertain","K45",,,"benzoic acid, 2-(3,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","18-20", +"serjeant5822","O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])cc1","InChI=1S/C13H10N2O4/c16-13(17)11-3-1-2-4-12(11)14-9-5-7-10(8-6-9)15(18)19/h1-8,14H,(H,16,17)","pKa1(NH)",16.23,20,"C=0.001 In aq. NaOH, H_ scale","O7","Uncertain","H6",,,"benzoic acid, 2-(4-nitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5823","O=C(O)c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1","InChI=1S/C13H10N2O4/c16-13(17)9-1-3-10(4-2-9)14-11-5-7-12(8-6-11)15(18)19/h1-8,14H,(H,16,17)","pKa1(NH)",15.56,20,"C=0.001 In aq. NaOH, H_ scale","O7","Uncertain","H6",,,"benzoic acid, 4-(4-nitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5824","O=C(Nc1ccc([N+](=O)[O-])cc1)Oc1ccccc1","InChI=1S/C13H10N2O4/c16-13(19-12-4-2-1-3-5-12)14-10-6-8-11(9-7-10)15(17)18/h1-9H,(H,14,16)","pKa1",12.5,25,"I=1.0(KCl)","O5","Uncertain","H26",,,"Phenyl 4-nitroanilinomethanoate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5825","ON=C(c1ccccc1)c1ccccc1","InChI=1S/C13H11NO/c15-14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,15H","pKa1",11.18,,,"O5",,"C26",,,"Benzophenone oxime","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5826","Cc1ccc(O)c(-n2nc3ccccc3n2)c1","InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3","pKa1",9.97,20,,"DIS","Uncertain","N19",,,"phenol, 2-(benzotriazol-2-yl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20+1", +"serjeant5827","O=C(Nc1ccccc1O)c1ccccc1","InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)14-13(16)10-6-2-1-3-7-10/h1-9,15H,(H,14,16)","pKa1",7.5,20,"1-4% ethanol, mixed constant","O5","Uncertain","W24",,,"benzenecarboxamide, N-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1-4% ethanol" +"serjeant5828","O=C(Nc1ccc(O)cc1)c1ccccc1","InChI=1S/C13H11NO2/c15-12-8-6-11(7-9-12)14-13(16)10-4-2-1-3-5-10/h1-9,15H,(H,14,16)","pKa1",9.54,25,"1.6% CH3CN","O5","Approximate","D46",,,"benzenecarboxamide, N-(4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5829","O=C(c1ccccc1)N(O)c1ccccc1","InChI=1S/C13H11NO2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,16H","pKaH1",2.1,30,"I=0.1(NaClO4)","E3bg","Approximate","D63",," Other values in C72 D62 and F31","benzohydroxamic acid, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant5829","O=C(c1ccccc1)N(O)c1ccccc1","InChI=1S/C13H11NO2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,16H","pKa1",8.14,30,"I=0.1(NaClO4)","E3bg","Approximate","D63",," Other values in C72 D62 and F31","benzohydroxamic acid, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5829","O=C(c1ccccc1)N(O)c1ccccc1","InChI=1S/C13H11NO2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,16H","pKa1",8.38,25,"C=0.01, I=0.01","E3bg","Approximate","S67",," Other values in C72 D62 and F31","benzohydroxamic acid, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5829","O=C(c1ccccc1)N(O)c1ccccc1","InChI=1S/C13H11NO2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,16H","pKa1",8.3,25,"C=0.01, I=0.01","E3bg","Approximate","D76",," Other values in C72 D62 and F31","benzohydroxamic acid, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5829","O=C(c1ccccc1)N(O)c1ccccc1","InChI=1S/C13H11NO2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,16H","pKa1",8.15,25,"I=0.1(NaClO4), concentration constant","E3bg","Approximate","D76",," Other values in C72 D62 and F31","benzohydroxamic acid, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant5830","O=C(O)c1ccccc1Nc1ccccc1","InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)","pKaH1",-1.28,25,"Estimated from solubility in 6-18M H2SO4",,"Very uncertain","F46",,,"benzoic acid, 2-anilino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Anthranilic acid, N-phenyl","serjeant",,"AH",,"H2SO4" +"serjeant5830","O=C(O)c1ccccc1Nc1ccccc1","InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)","pKa1",3.86,25,"Estimated from solubility in various buffers",,"Very uncertain","F46",,,"benzoic acid, 2-anilino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Anthranilic acid, N-phenyl","serjeant",,"A","25 (assumed)", +"serjeant5830","O=C(O)c1ccccc1Nc1ccccc1","InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)","pKa1",3.99,25,"Estimated from solubility in various buffers","O5","Uncertain","F46",,,"benzoic acid, 2-anilino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Anthranilic acid, N-phenyl","serjeant",,"A","25 (assumed)", +"serjeant5832","O=C(Nc1ccccc1)c1ccc(O)cc1O","InChI=1S/C13H11NO3/c15-10-6-7-11(12(16)8-10)13(17)14-9-4-2-1-3-5-9/h1-8,15-16H,(H,14,17)","pKa1",6.8,20,"1-4% ethanol, mixed constant","O5","Uncertain","W24",,,"benzenecarboxamide, 2,4-dihydroxy-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1-4% ethanol" +"serjeant5833","O=C(Nc1ccccc1)c1c(O)cccc1O","InChI=1S/C13H11NO3/c15-10-7-4-8-11(16)12(10)13(17)14-9-5-2-1-3-6-9/h1-8,15-16H,(H,14,17)","pKa1",6.3,20,"1-4% ethanol, mixed constant","O5","Uncertain","W24",,,"benzenecarboxamide, 2,6-dihydroxy-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1-4% ethanol" +"serjeant5834","Oc1ccccc1N=Cc1cccc(O)c1O","InChI=1S/C13H11NO3/c15-11-6-2-1-5-10(11)14-8-9-4-3-7-12(16)13(9)17/h1-8,15-17H","pKa1",7.06,20,"I=0.15(NaClO4), 4% ethanol","E3bg","Uncertain","K8",,,"1,2-Benzenediol, 3-(2-hydroxyphenyl) iminomethyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant5834","Oc1ccccc1N=Cc1cccc(O)c1O","InChI=1S/C13H11NO3/c15-11-6-2-1-5-10(11)14-8-9-4-3-7-12(16)13(9)17/h1-8,15-17H","pKa2",9.59,20,"I=0.15(NaClO4), 4% ethanol","E3bg","Uncertain","K8",,,"1,2-Benzenediol, 3-(2-hydroxyphenyl) iminomethyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant5835","Oc1ccc(C=Nc2ccccc2O)c(O)c1","InChI=1S/C13H11NO3/c15-10-6-5-9(13(17)7-10)8-14-11-3-1-2-4-12(11)16/h1-8,15-17H","pKa1",8.36,20,"I=0.15(NaClO4), 4% ethanol","E3bg","Uncertain","K8",,,"1,3-Benzenediol, 4-(2-hydroxyphenyl) iminomethyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant5835","Oc1ccc(C=Nc2ccccc2O)c(O)c1","InChI=1S/C13H11NO3/c15-10-6-5-9(13(17)7-10)8-14-11-3-1-2-4-12(11)16/h1-8,15-17H","pKa2",10.49,20,"I=0.15(NaClO4), 4% ethanol","E3bg","Uncertain","K8",,,"1,3-Benzenediol, 4-(2-hydroxyphenyl) iminomethyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant5836","Oc1ccc(O)c(C=Nc2ccccc2O)c1","InChI=1S/C13H11NO3/c15-10-5-6-12(16)9(7-10)8-14-11-3-1-2-4-13(11)17/h1-8,15-17H","pKa1",8.41,20,"I=0.15(NaClO4) 4% ethanol","E3bg","Uncertain","K8",,,"1,4-Benzenediol, 2-(2-hydroxyphenyl) iminomethyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant5836","Oc1ccc(O)c(C=Nc2ccccc2O)c1","InChI=1S/C13H11NO3/c15-10-5-6-12(16)9(7-10)8-14-11-3-1-2-4-13(11)17/h1-8,15-17H","pKa2",10.42,20,"I=0.15(NaClO4) 4% ethanol","E3bg","Uncertain","K8",,,"1,4-Benzenediol, 2-(2-hydroxyphenyl) iminomethyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant5837","Nc1ccc(Oc2ccccc2)cc1C(=O)O","InChI=1S/C13H11NO3/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8H,14H2,(H,15,16)","pKaH1",2.34,25,"C=0.0005, I=0.1(KCl), mixed constants","O5","Uncertain","L15",,,"benzoic acid, 2-amino-5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5837","Nc1ccc(Oc2ccccc2)cc1C(=O)O","InChI=1S/C13H11NO3/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8H,14H2,(H,15,16)","pKa1",4.88,25,"C=0.0005, I=0.1(KCl), mixed constants","O5","Approximate","L15",,,"benzoic acid, 2-amino-5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant5838","Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1","InChI=1S/C13H11N3O3/c14-10-3-5-11(6-4-10)15-13(17)9-1-7-12(8-2-9)16(18)19/h1-8H,14H2,(H,15,17)","pKa1",4.48,25,,"O5","Approximate","D46",,,"benzenecarboxamide, N-(4-aminophenyl)-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5839","O=C(O)c1ccc(N=NN(O)c2ccccc2)cc1","InChI=1S/C13H11N3O3/c17-13(18)10-6-8-11(9-7-10)14-15-16(19)12-4-2-1-3-5-12/h1-9,19H,(H,17,18)","pKa1(OH)",10.97,25,"C=0.00004, I=0.1 (KCl), mixed constant","O5","Approximate","P91, P89",,,"benzoic acid, 4-(3-hydroxy-3-phenyltriazen-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5840","S=C(Nc1ccccc1)c1ccccc1","InChI=1S/C13H11NS/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)","pKa1",10.6,"not_stated","C=0.00001","O5","Uncertain","W4",,,"benzenecarbothioamide, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5841","Nc1ccc(NC(=O)c2ccccc2)cc1","InChI=1S/C13H12N2O/c14-11-6-8-12(9-7-11)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)","pKa1",4.55,25,"1.6% CH3CN","O5","Approximate","D46",,,"benzenecarboxamide, N-(4-aminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5842","O=C(N=Nc1ccccc1)NNc1ccccc1","InChI=1S/C13H12N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)","pKa1",8.54,21,"I=0.1(NaClO4), mixed constant","DIS","Uncertain","B9",,,"carbazone, 1,5-diphenyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","21-23", +"serjeant5843","CC1(Cc2ccccc2)C(=O)NC(=O)C1C#N","InChI=1S/C13H12N2O2/c1-13(7-9-5-3-2-4-6-9)10(8-14)11(16)15-12(13)17/h2-6,10H,7H2,1H3,(H,15,16,17)","pKa1",6.69,20,"4% ethanol","E3bg","Uncertain","F27, F29",,,"3-Pyrrolidinecarbonitrile, 4-benzyl-4-methyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant5844","CCC1(c2ccccc2)C(=O)NC(=O)C1C#N","InChI=1S/C13H12N2O2/c1-2-13(9-6-4-3-5-7-9)10(8-14)11(16)15-12(13)17/h3-7,10H,2H2,1H3,(H,15,16,17)","pKa1",5.97,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29, F27",,,"3-Pyrrolidinecarbonitrile, 4-ethyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant5845","CSCCCO","InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3","pKa1",7.66,"not_stated","C=0.00003, mixed constant","O5","Uncertain","W5",,,"O,O-Diphenyl, methanedisulIfonate-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,"Methionol","serjeant",,"A",, +"serjeant5846","Cc1ccc(N(O)N=Nc2ccccc2)cc1","InChI=1S/C13H13N3O/c1-11-7-9-13(10-8-11)16(17)15-14-12-5-3-2-4-6-12/h2-10,17H,1H3","pKa1",11.86,25,"C=0.00004, I=0.1 (Kcl), mixed constant","O5","Approximate","P91, P89",,,"triazen-3-ol, 1-phenyl-3-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5847","Cc1ccccc1N=NN(O)c1ccccc1","InChI=1S/C13H13N3O/c1-11-7-5-6-10-13(11)14-15-16(17)12-8-3-2-4-9-12/h2-10,17H,1H3","pKa1",11.55,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Approximate","P89, P91",,,"triazen-3-ol, 3-phenyl-1-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5848","Cc1ccc(N=NN(O)c2ccccc2)cc1","InChI=1S/C13H13N3O/c1-11-7-9-12(10-8-11)14-15-16(17)13-5-3-2-4-6-13/h2-10,17H,1H3","pKa1",11.78,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Approximate","P89, P91",,,"triazen-3-ol, 3-phenyl-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5850","COc1ccc(N=NN(O)c2ccccc2)cc1","InChI=1S/C13H13N3O2/c1-18-13-9-7-11(8-10-13)14-15-16(17)12-5-3-2-4-6-12/h2-10,17H,1H3","pKa1",11.95,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Approximate","P89, P91",,,"triazen-3-ol, 1-(4-methoxyphenyl)-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5851","O=[As](O)(Cc1ccccc1)c1ccccc1","InChI=1S/C13H13AsO2/c15-14(16,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)","pKa1",5.65,25,"I=0.001","E3bg","Approximate","F30",,,"Benzylphenylarsinic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5851","O=[As](O)(Cc1ccccc1)c1ccccc1","InChI=1S/C13H13AsO2/c15-14(16,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)","pKa1",5.53,25,"I=0.1","E3bg","Approximate","F30",,,"Benzylphenylarsinic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant5851","O=[As](O)(Cc1ccccc1)c1ccccc1","InChI=1S/C13H13AsO2/c15-14(16,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)","pKa1",5.64,25,"I=1.0","E3bg","Approximate","F30",,,"Benzylphenylarsinic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)", +"serjeant5852","O=P(O)(O)C(c1ccccc1)c1ccccc1","InChI=1S/C13H13O3P/c14-17(15,16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H2,14,15,16)","pKa1",2.19,"not_stated","Probably mixed constants","E3(?)",,"M51",,,"benzylphosphonic acid, α-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5852","O=P(O)(O)C(c1ccccc1)c1ccccc1","InChI=1S/C13H13O3P/c14-17(15,16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H2,14,15,16)","pKa2",7.09,"not_stated","Probably mixed constants","E3(?)",,"M51",,,"benzylphosphonic acid, α-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5853","CC1(Cc2ccccc2)C(=O)NC(=O)C1C(=O)O","InChI=1S/C13H13NO4/c1-13(7-8-5-3-2-4-6-8)9(11(16)17)10(15)14-12(13)18/h2-6,9H,7H2,1H3,(H,16,17)(H,14,15,18)","pKa1(COOH)",2.71,20,"C=0.0001-0.001, 4% ethanol, mixed constants","E3bg","Uncertain","F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-benzyl-4-methyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant5853","CC1(Cc2ccccc2)C(=O)NC(=O)C1C(=O)O","InChI=1S/C13H13NO4/c1-13(7-8-5-3-2-4-6-8)9(11(16)17)10(15)14-12(13)18/h2-6,9H,7H2,1H3,(H,16,17)(H,14,15,18)","pKa1(NH)",9.34,20,"C=0.0001-0.001, 4% ethanol, mixed constants","E3bg","Uncertain","F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-benzyl-4-methyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant5854","CCC1(c2ccccc2)C(=O)NC(=O)C1C(=O)O","InChI=1S/C13H13NO4/c1-2-13(8-6-4-3-5-7-8)9(11(16)17)10(15)14-12(13)18/h3-7,9H,2H2,1H3,(H,16,17)(H,14,15,18)","pKa1(COOH)",2.9,20,"C=0.0001-0.001, 4% ethanol, mixed constants","E3bg","Uncertain","F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-ethyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant5854","CCC1(c2ccccc2)C(=O)NC(=O)C1C(=O)O","InChI=1S/C13H13NO4/c1-2-13(8-6-4-3-5-7-8)9(11(16)17)10(15)14-12(13)18/h3-7,9H,2H2,1H3,(H,16,17)(H,14,15,18)","pKa1(NH)",8.95,20,"C=0.0001-0.001, 4% ethanol, mixed constants","E3bg","Uncertain","F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-ethyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant5855","CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O","InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)","pKa1",8.008,25,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-","['manual_inconsistent']",1,"Methylphenobarbitone","serjeant",,"A",, +"serjeant5855","CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O","InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)","pKa1",8.103,15,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-","['manual_inconsistent']",1,"Methylphenobarbitone","serjeant",,"A",, +"serjeant5855","CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O","InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)","pKa1",8.059,20,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-","['manual_inconsistent']",1,"Methylphenobarbitone","serjeant",,"A",, +"serjeant5855","CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O","InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)","pKa1",7.965,30,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-","['manual_inconsistent']",1,"Methylphenobarbitone","serjeant",,"A",, +"serjeant5855","CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O","InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)","pKa1",7.925,35,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-","['manual_inconsistent']",1,"Methylphenobarbitone","serjeant",,"A",, +"serjeant5855","CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O","InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)","pKa1",7.877,40,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-","['manual_inconsistent']",1,"Methylphenobarbitone","serjeant",,"A",, +"serjeant5855","CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O","InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)","pKa1",7.84,45,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-","['manual_inconsistent']",1,"Methylphenobarbitone","serjeant",,"A",, +"serjeant5855","CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O","InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)","pKa1",7.796,50,,"O5","Approximate","B124","Thermodynamic quantities are derived from the results",,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-","['manual_inconsistent']",1,"Methylphenobarbitone","serjeant",,"A",, +"serjeant5856","CC1(Cc2ccccc2)C(=O)NC(=O)C1C(N)=O","InChI=1S/C13H14N2O3/c1-13(7-8-5-3-2-4-6-8)9(10(14)16)11(17)15-12(13)18/h2-6,9H,7H2,1H3,(H2,14,16)(H,15,17,18)","pK(NH)",8.11,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29, F27",,,"3-Pyrrolidinecarboxamide, 4-benzyl-4-methyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",,"4% ethanol" +"serjeant5857","CCC1(c2ccccc2)C(=O)NC(=O)C1C(N)=O","InChI=1S/C13H14N2O3/c1-2-13(8-6-4-3-5-7-8)9(10(14)16)11(17)15-12(13)18/h3-7,9H,2H2,1H3,(H2,14,16)(H,15,17,18)","pK(NH)",7.71,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29, F27",,,"3-Pyrrolidinecarboxamide, 4-ethyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",,"4% ethanol" +"serjeant5858","NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1","InChI=1S/C13H15NO5/c14-12(10(15)6-7-11(16)17)13(18)19-8-9-4-2-1-3-5-9/h1-5,12H,6-8,14H2,(H,16,17)","pKaH1",4.15,22,,"E3bg","Uncertain","L7",,,"hexanoic acid, 5-amino-6-benzyloxy-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5858","NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1","InChI=1S/C13H15NO5/c14-12(10(15)6-7-11(16)17)13(18)19-8-9-4-2-1-3-5-9/h1-5,12H,6-8,14H2,(H,16,17)","pKa1",6.2,22,,"E3bg","Uncertain","L7",,,"hexanoic acid, 5-amino-6-benzyloxy-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5858","NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1","InChI=1S/C13H15NO5/c14-12(10(15)6-7-11(16)17)13(18)19-8-9-4-2-1-3-5-9/h1-5,12H,6-8,14H2,(H,16,17)","pKa2",10.6,22,,"E3bg","Uncertain","L7",,,"hexanoic acid, 5-amino-6-benzyloxy-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5859","CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O","InChI=1S/C13H15NO6/c1-13(12(19)20,9-5-3-2-4-6-9)14(7-10(15)16)8-11(17)18/h2-6H,7-8H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKaH1",1.46,20,"I=0.1 (KCl), concentration constants","E3bg","Uncertain","I14",,,"3-Azapentanedioic acid, 3-carboxymethyl-2-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid, N-(1-carboxy-1-phenyl)ethyl","serjeant",,"AH",, +"serjeant5859","CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O","InChI=1S/C13H15NO6/c1-13(12(19)20,9-5-3-2-4-6-9)14(7-10(15)16)8-11(17)18/h2-6H,7-8H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa1",2.66,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","I14",,,"3-Azapentanedioic acid, 3-carboxymethyl-2-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid, N-(1-carboxy-1-phenyl)ethyl","serjeant",,"A","20 (assumed)", +"serjeant5859","CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O","InChI=1S/C13H15NO6/c1-13(12(19)20,9-5-3-2-4-6-9)14(7-10(15)16)8-11(17)18/h2-6H,7-8H2,1H3,(H,15,16)(H,17,18)(H,19,20)","pKa2",11.07,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","I14",,,"3-Azapentanedioic acid, 3-carboxymethyl-2-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid, N-(1-carboxy-1-phenyl)ethyl","serjeant",,"A","20 (assumed)", +"serjeant5860","CCN(CC(=O)O)C(C(=O)O)c1ccc(C)cc1","InChI=1S/C13H17NO4/c1-3-14(8-11(15)16)12(13(17)18)10-6-4-9(2)5-7-10/h4-7,12H,3,8H2,1-2H3,(H,15,16)(H,17,18)","pKaH1",1.45,20,"C=0.001, I=0.1(KCl), concentration constants","E3bg","Uncertain","I13",,,"3-Azapentanoic acid, 3-carboxymethyl-2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5860","CCN(CC(=O)O)C(C(=O)O)c1ccc(C)cc1","InChI=1S/C13H17NO4/c1-3-14(8-11(15)16)12(13(17)18)10-6-4-9(2)5-7-10/h4-7,12H,3,8H2,1-2H3,(H,15,16)(H,17,18)","pKa1",2.4,20,"C=0.001, I=0.1(KCl), concentration constants","E3bg","Approximate","I13",,,"3-Azapentanoic acid, 3-carboxymethyl-2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant5860","CCN(CC(=O)O)C(C(=O)O)c1ccc(C)cc1","InChI=1S/C13H17NO4/c1-3-14(8-11(15)16)12(13(17)18)10-6-4-9(2)5-7-10/h4-7,12H,3,8H2,1-2H3,(H,15,16)(H,17,18)","pKa2",9.45,20,"C=0.001, I=0.1(KCl), concentration constants","E3bg","Approximate","I13",,,"3-Azapentanoic acid, 3-carboxymethyl-2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant5861","CCC(CC(=O)OC)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O","InChI=1S/C14H17NO6/c1-3-14(13(17)18,9-12(16)21-2)8-10-4-6-11(7-5-10)15(19)20/h4-7H,3,8-9H2,1-2H3,(H,17,18)","pKa1",3.7,20,,"E3bg","Approximate","F28",,,"butanoic acid, 2-ethyl-4-methoxy-2-(4-nitrobenzyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5862","COC(=O)CC(C)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O","InChI=1S/C13H15NO6/c1-13(12(16)17,8-11(15)20-2)7-9-3-5-10(6-4-9)14(18)19/h3-6H,7-8H2,1-2H3,(H,16,17)","pKa1",4.4,20,,"E3bg","Approximate","F28",,,"butanoic acid, 4-methoxy-2-methyl-2-(4-nitrobenzyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5863","COC(=O)C(C)(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1","InChI=1S/C13H15NO6/c1-13(8-11(15)16,12(17)20-2)7-9-3-5-10(6-4-9)14(18)19/h3-6H,7-8H2,1-2H3,(H,15,16)","pKa1",4.45,20,,"E3bg","Approximate","F28",,,"butanoic acid, 3-methoxycarbonyl- 3-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5864","CCC(CC(=O)O)(C(=O)OC)c1ccc([N+](=O)[O-])cc1","InChI=1S/C13H15NO6/c1-3-13(8-11(15)16,12(17)20-2)9-4-6-10(7-5-9)14(18)19/h4-7H,3,8H2,1-2H3,(H,15,16)","pKa1",4.29,20,,"E3bg","Approximate","F28",,,"pentanoic acid, 3-methoxycarbonyl-3-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5866","O=C(O)CCSC(SCCC(=O)O)c1ccccc1","InChI=1S/C13H16O4S2/c14-11(15)6-8-18-13(19-9-7-12(16)17)10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)(H,16,17)","pKa1",3.95,,"I=0.3",,,"C11",,,"4,6-Dithianonanedioic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5866","O=C(O)CCSC(SCCC(=O)O)c1ccccc1","InChI=1S/C13H16O4S2/c14-11(15)6-8-18-13(19-9-7-12(16)17)10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)(H,16,17)","pKa1",3.98,,"I=0.05",,,"C11",,,"4,6-Dithianonanedioic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5866","O=C(O)CCSC(SCCC(=O)O)c1ccccc1","InChI=1S/C13H16O4S2/c14-11(15)6-8-18-13(19-9-7-12(16)17)10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)(H,16,17)","pKa2",4.76,,"I=0.05",,,"C11",,,"4,6-Dithianonanedioic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5866","O=C(O)CCSC(SCCC(=O)O)c1ccccc1","InChI=1S/C13H16O4S2/c14-11(15)6-8-18-13(19-9-7-12(16)17)10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)(H,16,17)","pKa2",4.73,,"I=0.1",,,"C11",,,"4,6-Dithianonanedioic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5867","CCOC(=O)C(C(=O)OCC)C1NC(=O)Nc2nccnc21","InChI=1S/C13H16N4O5/c1-3-21-11(18)7(12(19)22-4-2)8-9-10(15-6-5-14-9)17-13(20)16-8/h5-8H,3-4H2,1-2H3,(H2,15,16,17,20)","pKa1",11.43,20,"C=0.0001 in 0.01M buffer +(Anion hydrolyses readily)","O5","Uncertain","A27",,,"Diethyl 2-(1,2,3,4-tetrahydro-2-oxopteridin-4-yl)propanedioate","['manual_inconsistent']",1,"Pteridine, 4-bis(ethoxycarbonyl)methyl-3,4-dihydro-2-hydroxy","serjeant",,"A",, +"serjeant5868","NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O","InChI=1S/C13H17N3O4/c14-13(20)15-8-4-7-10(12(18)19)16-11(17)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,16,17)(H,18,19)(H3,14,15,20)","pKa1",3.49,25,"I=0.3","O5","Approximate","W35",,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pentanoic acid, 2-benzoylamino-5-ureido","serjeant",,"A",, +"serjeant5868","NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O","InChI=1S/C13H17N3O4/c14-13(20)15-8-4-7-10(12(18)19)16-11(17)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,16,17)(H,18,19)(H3,14,15,20)","pKa1",3.57,25,"I=0.03","O5","Uncertain","W35",,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pentanoic acid, 2-benzoylamino-5-ureido","serjeant",,"A","25 (assumed)", +"serjeant5868","NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O","InChI=1S/C13H17N3O4/c14-13(20)15-8-4-7-10(12(18)19)16-11(17)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,16,17)(H,18,19)(H3,14,15,20)","pKa1",3.57,25,"I=0.3","E3bg","Uncertain","W35",,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pentanoic acid, 2-benzoylamino-5-ureido","serjeant",,"A","25 (assumed)", +"serjeant5868","NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O","InChI=1S/C13H17N3O4/c14-13(20)15-8-4-7-10(12(18)19)16-11(17)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,16,17)(H,18,19)(H3,14,15,20)","pKa1",3.6,25,"I=0.03","E3bg","Uncertain","W35",,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pentanoic acid, 2-benzoylamino-5-ureido","serjeant",,"A","25 (assumed)", +"serjeant5869","N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O","InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1","pKaH1",3.24,25,"I=0.3","O5","Approximate","W23",,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-imino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"α-N-benzoyl-L-arginine","serjeant",,"A",, +"serjeant5869","N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O","InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1","pKaH1",3.38,40,"I=0.3(KCl)","E3bg","Approximate","S84",,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-imino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"α-N-benzoyl-L-arginine","serjeant",,"A",, +"serjeant5869","N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O","InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1","pKaH1",3.4,25,"I=0.3(KCl)","O5","Uncertain","S54",,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-imino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"α-N-benzoyl-L-arginine","serjeant",,"A",, +"serjeant5870","CCN(CC)CCOc1ccccc1C(=O)NO","InChI=1S/C13H20N2O3/c1-3-15(4-2)9-10-18-12-8-6-5-7-11(12)13(16)14-17/h5-8,17H,3-4,9-10H2,1-2H3,(H,14,16)","pKa1",8.42,30,"C=0.01, I=0.1 (KCl), mixed constant","E3bg","Approximate","E18",,,"benzohydroxamic acid, 2-(2-diethylamino)ethoxy-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant5871","C=C(C)CC1(CC(C)CC)C(=O)NC(=O)NC1=O","InChI=1S/C13H20N2O3/c1-5-9(4)7-13(6-8(2)3)10(16)14-12(18)15-11(13)17/h9H,2,5-7H2,1,3-4H3,(H2,14,15,16,17,18)","pKa1",7.98,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-methylallyl)-5-(2-methylbutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5872","CN(C)Cc1c(O)c(O)c(O)c(CN(C)C)c1C(=O)O","InChI=1S/C13H20N2O5/c1-14(2)5-7-9(13(19)20)8(6-15(3)4)11(17)12(18)10(7)16/h16-18H,5-6H2,1-4H3,(H,19,20)","pKa2",6.95,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"benzoic acid, 2,6-bis(dimethylaminomethyl)-3,4,5-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5874","CN(C)Cc1cc(C(C)(C)C)ccc1O","InChI=1S/C13H21NO/c1-13(2,3)11-6-7-12(15)10(8-11)9-14(4)5/h6-8,15H,9H2,1-5H3","pKa1",8.59,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"phenol, 4-tert-butyl-2-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5875","Cc1cc(CN(C)C)c(O)c(CN(C)C)c1","InChI=1S/C13H22N2O/c1-10-6-11(8-14(2)3)13(16)12(7-10)9-15(4)5/h6-7,16H,8-9H2,1-5H3","pKa1",6.45,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"phenol, 2,6-bis(dimethylaminomethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5876","COc1cc(CN(C)C)c(O)c(CN(C)C)c1","InChI=1S/C13H22N2O2/c1-14(2)8-10-6-12(17-5)7-11(13(10)16)9-15(3)4/h6-7,16H,8-9H2,1-5H3","pKa1",6.33,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"phenol, 2,6-bis(dimethylaminomethyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5879","CC1=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C(Cl)C1=O","InChI=1S/C13H8Cl3NO2/c1-6-2-7(3-9(14)12(6)18)17-8-4-10(15)13(19)11(16)5-8/h2-5,19H,1H3","pKa1",5.5,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 2-chloro-4-(3,5-dichloro-4-hydroxyphenyl)imino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant5880","O=C(O)c1cc([N+](=O)[O-])c(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c1","InChI=1S/C13H8ClN3O6/c14-8-1-3-9(4-2-8)15-12-10(16(20)21)5-7(13(18)19)6-11(12)17(22)23/h1-6,15H,(H,18,19)","pK(NH)",13.42,20,"C=0.001 In aq. NaOH, H_ scale","O7","Uncertain","H6",,,"benzoic acid, 4-(4-chloroanilino)-3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant5881","Oc1c(N=Nc2nccs2)ccc2ccccc12","InChI=1S/C13H9N3OS/c17-12-10-4-2-1-3-9(10)5-6-11(12)15-16-13-14-7-8-18-13/h1-8,17H","pKaH1",0.88,20,"I=0.05(NaClO4)","O5","Approximate","N16",,,"1-Naphthol, 2-(1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5881","Oc1c(N=Nc2nccs2)ccc2ccccc12","InChI=1S/C13H9N3OS/c17-12-10-4-2-1-3-9(10)5-6-11(12)15-16-13-14-7-8-18-13/h1-8,17H","pKa1",9.1,20,"I=0.05(NaClO4)","O5","Approximate","N16",,,"1-Naphthol, 2-(1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5882","Oc1ccc2ccccc2c1N=Nc1nccs1","InChI=1S/C13H9N3OS/c17-11-6-5-9-3-1-2-4-10(9)12(11)15-16-13-14-7-8-18-13/h1-8,17H","pKa1",8.94,,"C=0.001","O","Uncertain","B183",,,"2-Naphthol, 1-(1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5883","Cc1cc(O)ccc1N=C1C=C(Cl)C(=O)C(Cl)=C1","InChI=1S/C13H9Cl2NO2/c1-7-4-9(17)2-3-12(7)16-8-5-10(14)13(18)11(15)6-8/h2-6,17H,1H3","pKa1",5.9,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(4-hydroxy-2-methylphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant5884","CC1=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=CC1=O","InChI=1S/C13H9Cl2NO2/c1-7-4-8(2-3-12(7)17)16-9-5-10(14)13(18)11(15)6-9/h2-6,18H,1H3","pKa1",5.7,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant5885","CC1=CC(=Nc2cc(Br)c(O)c(Br)c2)C=CC1=O","InChI=1S/C13H9Br2NO2/c1-7-4-8(2-3-12(7)17)16-9-5-10(14)13(18)11(15)6-9/h2-6,18H,1H3","pKa1",5.4,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant5886","CC1=CC(=O)C=CC1=Nc1cc(Br)c(O)c(Br)c1","InChI=1S/C13H9Br2NO2/c1-7-4-9(17)2-3-12(7)16-8-5-10(14)13(18)11(15)6-8/h2-6,18H,1H3","pKa1",5.6,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant5887","Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1","InChI=1S/C13H9N3O2S/c17-8-5-6-9(11(18)7-8)15-16-13-14-10-3-1-2-4-12(10)19-13/h1-7,17-18H","pKaH1(NH)",3.4,,,"O",,"B186",,,"1,3-Benzenediol, 4-(2-benzothiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5887","Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1","InChI=1S/C13H9N3O2S/c17-8-5-6-9(11(18)7-8)15-16-13-14-10-3-1-2-4-12(10)19-13/h1-7,17-18H","pKa1",5.79,,,"O",,"B186",,,"1,3-Benzenediol, 4-(2-benzothiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5887","Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1","InChI=1S/C13H9N3O2S/c17-8-5-6-9(11(18)7-8)15-16-13-14-10-3-1-2-4-12(10)19-13/h1-7,17-18H","pKa2",10.27,,,"O",,"B186",,,"1,3-Benzenediol, 4-(2-benzothiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5888","COc1cc(O)ccc1N=C1C=C(Cl)C(=O)C(Cl)=C1","InChI=1S/C13H9Cl2NO3/c1-19-12-6-8(17)2-3-11(12)16-7-4-9(14)13(18)10(15)5-7/h2-6,17H,1H3","pKa1",6.2,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(4-hydroxy-2-methoxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant5889","COC1=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=CC1=O","InChI=1S/C13H9Cl2NO3/c1-19-12-6-7(2-3-11(12)17)16-8-4-9(14)13(18)10(15)5-8/h2-6,18H,1H3","pKa1",5.6,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant5890","COC1=CC(=Nc2cc(Br)c(O)c(Br)c2)C=CC1=O","InChI=1S/C13H9Br2NO3/c1-19-12-6-7(2-3-11(12)17)16-8-4-9(14)13(18)10(15)5-8/h2-6,18H,1H3","pKa1",6,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant5891","O=C(O)c1cc(N=Nc2ccc(Cl)cc2)ccc1O","InChI=1S/C13H9ClN2O3/c14-8-1-3-9(4-2-8)15-16-10-5-6-12(17)11(7-10)13(18)19/h1-7,17H,(H,18,19)","pKa1",2.5,,,"O5",,"M108",,,"benzoic acid, 5-(4-chlorophenylazo)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5891","O=C(O)c1cc(N=Nc2ccc(Cl)cc2)ccc1O","InChI=1S/C13H9ClN2O3/c14-8-1-3-9(4-2-8)15-16-10-5-6-12(17)11(7-10)13(18)19/h1-7,17H,(H,18,19)","pKa2",11.56,,,"O5",,"M108",,,"benzoic acid, 5-(4-chlorophenylazo)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5892","O=C(O)c1cc(N=Nc2ccc(Br)cc2)ccc1O","InChI=1S/C13H9BrN2O3/c14-8-1-3-9(4-2-8)15-16-10-5-6-12(17)11(7-10)13(18)19/h1-7,17H,(H,18,19)","pKa2",11.45,,,"O5",,"M108",,,"benzoic acid, 5-(4-bromophenylazo)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5893","O=C(O)c1cc(N=Nc2ccc(I)cc2)ccc1O","InChI=1S/C13H9IN2O3/c14-8-1-3-9(4-2-8)15-16-10-5-6-12(17)11(7-10)13(18)19/h1-7,17H,(H,18,19)","pKa2",11.36,,,"O5",,"M108",,,"benzoic acid, 2-hydroxy-5-(4-iodophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5894","O=C(Nc1ccc([N+](=O)[O-])cc1)Oc1ccc(Cl)cc1","InChI=1S/C13H9ClN2O4/c14-9-1-7-12(8-2-9)20-13(17)15-10-3-5-11(6-4-10)16(18)19/h1-8H,(H,15,17)","pKa1",12.3,25,"I=1.0(KCl)","O5","Uncertain","H26",,,"4-Chlorophenyl, 4-nitroanilinomethanoate-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant5896","O=S(=O)(O)c1ccc2c(N=Nc3nccs3)c(O)ccc2c1","InChI=1S/C13H9N3O4S2/c17-11-4-1-8-7-9(22(18,19)20)2-3-10(8)12(11)15-16-13-14-5-6-21-13/h1-7,17H,(H,18,19,20)","pKa1",8.38,25,"Mixed constant","E3bg","Uncertain","N30",,,"2-Naphthalenesulphonic acid, 6-hydroxy-5-(1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.5", +"serjeant5897","O=S(=O)(O)c1ccc2c(N=Nc3nccs3)c(O)c(S(=O)(=O)O)cc2c1","InChI=1S/C13H9N3O7S3/c17-12-10(26(21,22)23)6-7-5-8(25(18,19)20)1-2-9(7)11(12)15-16-13-14-3-4-24-13/h1-6,17H,(H,18,19,20)(H,21,22,23)","pKa3",7.65,,"Conditions not stated","O5","Uncertain","B184",,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5898","O=C(Nc1ccc(O)cc1)c1ccc(Cl)cc1","InChI=1S/C13H10ClNO2/c14-10-3-1-9(2-4-10)13(17)15-11-5-7-12(16)8-6-11/h1-8,16H,(H,15,17)","pKa1",9.5,25,"1.6% CH3CN","O5","Approximate","D46",,,"benzenecarboxamide, 4-chloro-N-(4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5899","O=C(c1ccccc1Cl)N(O)c1ccccc1","InChI=1S/C13H10ClNO2/c14-12-9-5-4-8-11(12)13(16)15(17)10-6-2-1-3-7-10/h1-9,17H","pKa1",7.6,30,"C=0.001, I=0.1(NaClO4), concentration constant","E3bg","Approximate","D62",,,"benzohydroxamic acid, 2-chloro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5900","O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O","InChI=1S/C13H10N2O6S/c16-12-6-3-9(7-11(12)13(17)18)15-14-8-1-4-10(5-2-8)22(19,20)21/h1-7,16H,(H,17,18)(H,19,20,21)","pKa1",2.38,25,"I=0.1(KNO3), mixed constants","E3bg","Approximate","N119",,,"benzoic acid, 2-hydroxy-5-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5900","O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O","InChI=1S/C13H10N2O6S/c16-12-6-3-9(7-11(12)13(17)18)15-14-8-1-4-10(5-2-8)22(19,20)21/h1-7,16H,(H,17,18)(H,19,20,21)","pKa2",11.04,25,"I=0.1(KNO3), mixed constants","E3bg","Approximate","N119",,,"benzoic acid, 2-hydroxy-5-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5901","Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1","InChI=1S/C13H11ClN2O/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,15H2,(H,16,17)","pKa1",4.54,25,"1.6% CH3CN","O5","Approximate","D46",,,"benzenecarboxamide, N-(4-aminophenyl)-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5902","O=C(O)c1ccc(NS(=O)(=O)c2ccccc2)cc1","InChI=1S/C13H11NO4S/c15-13(16)10-6-8-11(9-7-10)14-19(17,18)12-4-2-1-3-5-12/h1-9,14H,(H,15,16)","pK(SO2NH)",7.75,20,"C=0.0001, I=0.1(KCl), mixed constant","O5","Approximate","W33",,,"benzoic acid, 4-phenylsulfonylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant5903","O=C(O)c1ccc(NS(=O)(=O)c2ccccc2)cc1O","InChI=1S/C13H11NO5S/c15-12-8-9(6-7-11(12)13(16)17)14-20(18,19)10-4-2-1-3-5-10/h1-8,14-15H,(H,16,17)","pK(SO2NH)",7.61,20,"C=0.0001, I=0.1(KCl), mixed constant","O5","Approximate","W33",,,"benzoic acid, 2-hydroxy-4-phenylsulfonylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant5904","O=S(=O)(O)C(N=Nc1ccccc1)=NNc1ccccc1","InChI=1S/C13H12N4O3S/c18-21(19,20)13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,18,19,20)","pKa1(SO3H)",-0.92,25,"C=0.00002 in aq. HClO4 solutions, Ho scale","O6","Uncertain","I17",,,"formazan-3-sulfonic acid, 1,5-diphenyl-","['manual_no_smiles']",1,,"serjeant",,"A",,"HClO4" +"serjeant5904","O=S(=O)(O)C(N=Nc1ccccc1)=NNc1ccccc1","InChI=1S/C13H12N4O3S/c18-21(19,20)13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,18,19,20)","pKa2(NH)",12.9,25,"C=0.00002","O7","Uncertain","I17",,,"formazan-3-sulfonic acid, 1,5-diphenyl-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant5905","O=C(NP(=O)(O)Oc1ccccc1)c1ccccc1","InChI=1S/C13H12NO4P/c15-13(11-7-3-1-4-8-11)14-19(16,17)18-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16,17)","pKaH1",1.9,30,"I=0.1 (KCl), 10% acetone, mixed constants","E3bg","Uncertain","Z9",," Solutions of monocyclohexyl ammonium salt used","Phenyl hydrogen N-benzoylphosphoramidate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5905","O=C(NP(=O)(O)Oc1ccccc1)c1ccccc1","InChI=1S/C13H12NO4P/c15-13(11-7-3-1-4-8-11)14-19(16,17)18-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16,17)","pKa1",13.4,30,"I=0.1 (KCl), 10% acetone, mixed constants","O5","Uncertain","Z9",," Solutions of monocyclohexyl ammonium salt used","Phenyl hydrogen N-benzoylphosphoramidate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","30 (assumed)", +"serjeant5906","Cc1ccc(N=Nc2cc(S(=O)(=O)O)ccc2O)cc1","InChI=1S/C13H12N2O4S/c1-9-2-4-10(5-3-9)14-15-12-8-11(20(17,18)19)6-7-13(12)16/h2-8,16H,1H3,(H,17,18,19)","pKa1",7.72,"not_stated","C=0.00005, mixed constant","O5","Uncertain","M20",,,"benzenesulfonic acid, 4-hydroxy-3-(p-tolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5907","Cc1ccc(O)c(N=Nc2ccc(S(=O)(=O)O)cc2)c1","InChI=1S/C13H12N2O4S/c1-9-2-7-13(16)12(8-9)15-14-10-3-5-11(6-4-10)20(17,18)19/h2-8,16H,1H3,(H,17,18,19)","pKa1",8.75,"not_stated","C=0.00005, mixed constant","O5","Uncertain","M20",,,"benzenesulfonic acid, 4-(2-hydroxy-5-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5908","C[n+]1ccccc1C(=NO)c1ccccc1.[I-]","InChI=1S/C13H12N2O.HI/c1-15-10-6-5-9-12(15)13(14-16)11-7-3-2-4-8-11;/h2-10H,1H3;1H","pKa1",8.7,"not_stated","C=0.04","E3bg","Uncertain","W36",,,"1-Methylpyridinium iodide, 2-(α-hydroxyiminobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5909","Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1","InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3","pKa1",8.46,20,"C=0.0001, I=0.1(KCl), mixed constant","O5","Approximate","W33",,,"benzenesulfonamide, 4-methyl-N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5910","Cc1ccc(NS(=O)(=O)c2ccccc2)cc1","InChI=1S/C13H13NO2S/c1-11-7-9-12(10-8-11)14-17(15,16)13-5-3-2-4-6-13/h2-10,14H,1H3","pKa1",8.64,20,"C=0.0001, I=0.1 (KCl), mixed constant","O5","Approximate","W33",,,"benzenesulfonamide, N-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5912","COc1ccc(S(=O)(=O)Nc2ccccc2)cc1","InChI=1S/C13H13NO3S/c1-17-12-7-9-13(10-8-12)18(15,16)14-11-5-3-2-4-6-11/h2-10,14H,1H3","pKa1",8.66,20,"C=0.0001, I=0.1(KCl), mixed constant","O5","Approximate","W33",,,"benzenesulfonamide, 4-methoxy-N-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant5913","COc1ccc(NS(=O)(=O)c2ccccc2)cc1","InChI=1S/C13H13NO3S/c1-17-12-9-7-11(8-10-12)14-18(15,16)13-5-3-2-4-6-13/h2-10,14H,1H3","pKa1",8.7,20,"C=0.0001, I=0.1(KCl), mixed constant","O5","Approximate","V33",,,"benzenesulfonamide, N-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5915","Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1","InChI=1S/C13H14N2O2S/c1-10-3-2-4-12(9-10)15-18(16,17)13-7-5-11(14)6-8-13/h2-9,15H,14H2,1H3","pK(NH)",9.05,27,"I=0.2(NaCl), mixed constant","O5","Uncertain","Y14",,,"benzenesulfonamide, 4-amino-N(S)-(m-tolyl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"other","27+2", +"serjeant5916","Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1","InChI=1S/C13H14N2O2S/c1-10-2-6-12(7-3-10)15-18(16,17)13-8-4-11(14)5-9-13/h2-9,15H,14H2,1H3","pK(NH)",9.25,27,"I=0.2(NaCl), mixed constant","O5","Uncertain","Y14",,,"benzenesulfonamide, 4-amino-N(S)-(p-tolyl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"other","27+2", +"serjeant5917","COc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1","InChI=1S/C13H14N2O3S/c1-18-12-4-2-3-11(9-12)15-19(16,17)13-7-5-10(14)6-8-13/h2-9,15H,14H2,1H3","pK(NH)",8.72,27,"I=0.2(NaCl), mixed constant","O5","Uncertain","Y14",,,"benzenesulfonamide, 4-amino-N(S)-(3-methoxyphenyl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"other","27+2", +"serjeant5918","COc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1","InChI=1S/C13H14N2O3S/c1-18-12-6-4-11(5-7-12)15-19(16,17)13-8-2-10(14)3-9-13/h2-9,15H,14H2,1H3","pK(NH)",9.34,27,"I=0.2(NaCl), mixed constant","O5","Uncertain","Y14",,,"benzenesulfonamide, 4-amino-N(S)-(4-methoxyphenyl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"other","27+2", +"serjeant5919","O=C(NCC(=O)N1CSCC1C(=O)O)c1ccccc1","InChI=1S/C13H14N2O4S/c16-11(15-8-20-7-10(15)13(18)19)6-14-12(17)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,18,19)","pK(COOH)",3.9,"not_stated","I=0.1(KCl)","E3bg","Uncertain","W13",,,"thiazolidine-4-carboxylic acid, 3-benzoylaminoacetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant5920","C=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O","InChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,6H,1,3-5,7-8H2,(H2,14,15,16,17,18)","pKa1",7.09,28,"2% ethanol","O5","Uncertain","S14",,,"pyrimidine-4,6(1H,5H)-dione, 5-allyl-5-cyclohexen-1-yl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5920","C=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O","InChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,6H,1,3-5,7-8H2,(H2,14,15,16,17,18)","pKa2",11.71,28,"2% ethanol","O5","Uncertain","S14",,,"pyrimidine-4,6(1H,5H)-dione, 5-allyl-5-cyclohexen-1-yl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% ethanol" +"serjeant5923","O=S(=O)(O)c1ccc2c(N=Nc3ncc(Br)s3)c(O)c(S(=O)(=O)O)cc2c1","InChI=1S/C13H8BrN3O7S3/c14-10-5-15-13(25-10)17-16-11-8-2-1-7(26(19,20)21)3-6(8)4-9(12(11)18)27(22,23)24/h1-5,18H,(H,19,20,21)(H,22,23,24)","pKa3",7.23,,"Conditions not stated","O5","Uncertain","B184",,,"2,7-Naphthalenedisulfonic acid, 4-(5-bromo-1,3-thiazol-2-ylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5924","N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1","InChI=1S/C14H5N5/c15-5-12(6-16)10-1-3-11(4-2-10)14(9-19)13(7-17)8-18/h1-4,12H","pKa1",0.71,1,,"O6","Approximate","B118",,,"1,1,2-Ethenetricarbonitrile, 2-(4-dicyanomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Williams Blue","serjeant",,"A",, +"serjeant5924","N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1","InChI=1S/C14H5N5/c15-5-12(6-16)10-1-3-11(4-2-10)14(9-19)13(7-17)8-18/h1-4,12H","pKa1",0.75,10,,"O6","Approximate","B118",,,"1,1,2-Ethenetricarbonitrile, 2-(4-dicyanomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Williams Blue","serjeant",,"A",, +"serjeant5924","N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1","InChI=1S/C14H5N5/c15-5-12(6-16)10-1-3-11(4-2-10)14(9-19)13(7-17)8-18/h1-4,12H","pKa1",0.75,25,"Thermodynamic quantities are derived from these results","O6","Approximate","B118",,,"1,1,2-Ethenetricarbonitrile, 2-(4-dicyanomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Williams Blue","serjeant",,"A",, +"serjeant5924","N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1","InChI=1S/C14H5N5/c15-5-12(6-16)10-1-3-11(4-2-10)14(9-19)13(7-17)8-18/h1-4,12H","pKa1",0.77,40,"Thermodynamic quantities are derived from these results","O6","Approximate","B118",,,"1,1,2-Ethenetricarbonitrile, 2-(4-dicyanomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Williams Blue","serjeant",,"A",, +"serjeant5925","O=C1c2ccccc2C(=O)c2c1ccc(O)c2O","InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H","pKa1",7.45,25,"C=0.00001, I=0.15","O5","Uncertain","G18",,,"9,10-Anthraquinone, 1,2-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+1", +"serjeant5925","O=C1c2ccccc2C(=O)c2c1ccc(O)c2O","InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H","pKa2",11.8,25,"C=0.00001, I=0.15","O5","Uncertain","G18",,,"9,10-Anthraquinone, 1,2-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+1", +"serjeant5926","O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21","InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H","pKa1",9.9,25,"C=0.00001, I=0.065","O5","Uncertain","G18",,,"9,10-Anthraquinone, 1,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+1", +"serjeant5926","O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21","InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H","pKa2",11.18,25,"C=0.00001, I=0.065","O5","Uncertain","G18",,,"9,10-Anthraquinone, 1,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+1", +"serjeant5927","O=C1c2cccc(O)c2C(=O)c2cccc(O)c21","InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H","pKa1",9.49,25,"C=0.00001, I=0.065","O5","Uncertain","G18",,,"1,10-Anthraquinone, 1,5-dihydroxy-","['manual_no_smiles']",1,,"serjeant",,"A","25+1", +"serjeant5927","O=C1c2cccc(O)c2C(=O)c2cccc(O)c21","InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H","pKa2",11.05,25,"C=0.00001, I=0.065","O5","Uncertain","G18",,,"1,10-Anthraquinone, 1,5-dihydroxy-","['manual_no_smiles']",1,,"serjeant",,"A","25+1", +"serjeant5928","O=C1c2cccc(O)c2C(=O)c2c(O)cccc21","InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H","pKa1",8.3,25,"C=0.00001, I=0.065","O5","Uncertain","G18",,,"9,10-Antiraquinone, 1,8-dihydroxy-","['manual_no_smiles']",1,,"serjeant",,"A","25+1", +"serjeant5928","O=C1c2cccc(O)c2C(=O)c2c(O)cccc21","InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H","pKa2",12.46,25,"C=0.00001, I=0.065","O5","Uncertain","G18",,,"9,10-Antiraquinone, 1,8-dihydroxy-","['manual_no_smiles']",1,,"serjeant",,"A","25+1", +"serjeant5929","O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21","InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H","pKa1",6.22,25,"C=0.00001, I=0.2","O5","Uncertain","G18",,,"9,10-Anthraquinone, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+1", +"serjeant5929","O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21","InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H","pKa2",8.28,25,"C=0.00001, I=0.2","O5","Uncertain","G18",,,"9,10-Anthraquinone, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+1", +"serjeant5930","O=C(O)c1ccccc1C(=O)c1ccccc1","InChI=1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17)","pKa1",3.536,25,,"C2, R1c","Reliable","B122",,,"benzoic acid, 2-benzoyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5931","O=C1c2ccccc2C(=O)C1Cc1ccco1","InChI=1S/C14H10O3/c15-13-10-5-1-2-6-11(10)14(16)12(13)8-9-4-3-7-17-9/h1-7,12H,8H2","pKa1",5.71,"not_stated","C=0.0001, 1% methanol","O5","Uncertain","S118",,,"1,3-Indandione, 2-furfuryl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant5932","CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O","InChI=1S/C14H10O6/c1-5-3-7(15)9(13(19)11(5)17)10-8(16)4-6(2)12(18)14(10)20/h3-4,19-20H,1-2H3","pKa1",3.02,20,"C=0.0001, mixed constants","O5","Approximate","M128",,,"2,2'-Bi-p-benzoquinone, 3,3'-dihydroxy-5,5'-dimethyl-","['manual_inconsistent']",1,"Phenicin","serjeant",,"A",, +"serjeant5932","CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O","InChI=1S/C14H10O6/c1-5-3-7(15)9(13(19)11(5)17)10-8(16)4-6(2)12(18)14(10)20/h3-4,19-20H,1-2H3","pKa2",5.95,20,"C=0.0001, mixed constants","O5","Approximate","M128",,,"2,2'-Bi-p-benzoquinone, 3,3'-dihydroxy-5,5'-dimethyl-","['manual_inconsistent']",1,"Phenicin","serjeant",,"A",, +"serjeant5933","CC1=C(C2C(=O)C=C(O)C(=O)C2C)C(=O)C=C(O)C1=O","InChI=1S/C14H12O6/c1-5-11(7(15)3-9(17)13(5)19)12-6(2)14(20)10(18)4-8(12)16/h3-5,11,17-18H,1-2H3","pKa1",3.93,20,"C=0.02, mixed constants","E3bg","Uncertain","M128",,,"2,2'-Bi-p-benzoquinone, 5,5'-dihydroxy-3,3-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5933","CC1=C(C2C(=O)C=C(O)C(=O)C2C)C(=O)C=C(O)C1=O","InChI=1S/C14H12O6/c1-5-11(7(15)3-9(17)13(5)19)12-6(2)14(20)10(18)4-8(12)16/h3-5,11,17-18H,1-2H3","pKa2",4.79,20,"C=0.02, mixed constants","E3bg","Uncertain","M128",,,"2,2'-Bi-p-benzoquinone, 5,5'-dihydroxy-3,3-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5934","CC(=O)c1cccc(-c2ccccc2O)c1","InChI=1S/C14H12O2/c1-10(15)11-5-4-6-12(9-11)13-7-2-3-8-14(13)16/h2-9,16H,1H3","pKa1",10.91,,,"E",,"D49",,,"biphenyl-2-ol, 3'-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5935","CC(=O)c1ccc(-c2ccccc2O)cc1","InChI=1S/C14H12O2/c1-10(15)11-6-8-12(9-7-11)13-4-2-3-5-14(13)16/h2-9,16H,1H3","pKa1",10.78,,,"E",,"D49",,,"biphenyl-2-ol, 4'-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5936","CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C(O)C1=O","InChI=1S/C14H12O5/c1-6-3-8(15)4-9(16)12(6)13-7(2)14(19)11(18)5-10(13)17/h3-5,15-16,18H,1-2H3","pKa1",4.37,20,"C=0.0001, mixed constants","O5","Approximate","N128",,,"2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-(2,4-dihydroxy-6-methylphenyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5936","CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C(O)C1=O","InChI=1S/C14H12O5/c1-6-3-8(15)4-9(16)12(6)13-7(2)14(19)11(18)5-10(13)17/h3-5,15-16,18H,1-2H3","pKa2",9.49,20,"C=0.0001, mixed constants","O5","Approximate","N128",,,"2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-(2,4-dihydroxy-6-methylphenyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5937","CCOc1ccc(-c2ccccc2O)cc1","InChI=1S/C14H14O2/c1-2-16-12-9-7-11(8-10-12)13-5-3-4-6-14(13)15/h3-10,15H,2H2,1H3","pKa1",11.39,,,"E",,"D49",,,"biphenyl-2-ol, 4'-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5938","CC(C)CC(=O)C1C(=O)c2ccccc2C1=O","InChI=1S/C14H14O3/c1-8(2)7-11(15)12-13(16)9-5-3-4-6-10(9)14(12)17/h3-6,8,12H,7H2,1-2H3","pKa1",3.3,18,"1% ethanol, mixed constant","O5 or E3d","Uncertain","W25",,,"1,3-Indandione, 2-isovaleryl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","18+2","1% ethanol" +"serjeant5939","CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O","InChI=1S/C14H14O3/c1-14(2,3)13(17)10-11(15)8-6-4-5-7-9(8)12(10)16/h4-7,10H,1-3H3","pKa1",4.19,,,"O",,"T68",,,"1,3-Indandione, 2-pivaloyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5940","CCc1cc2c(C)cc(=O)oc2c(C(C)=O)c1O","InChI=1S/C14H14O4/c1-4-9-6-10-7(2)5-11(16)18-14(10)12(8(3)15)13(9)17/h5-6,17H,4H2,1-3H3","pKa1",7.65,25,"C=0.0001","O5","Approximate","M63",,,"2H-Benzopyran-2-one, 8-acetyl-6-ethyl-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5942","Cc1cc(O)cc(O)c1-c1c(C)cc(O)cc1O","InChI=1S/C14H14O4/c1-7-3-9(15)5-11(17)13(7)14-8(2)4-10(16)6-12(14)18/h3-6,15-18H,1-2H3","pKa1",9.34,20,"C=0.02, mixed constants","E3bg","Uncertain","M128",,,"2,2',4,4'-Biphenyltetrol, 6,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5942","Cc1cc(O)cc(O)c1-c1c(C)cc(O)cc1O","InChI=1S/C14H14O4/c1-7-3-9(15)5-11(17)13(7)14-8(2)4-10(16)6-12(14)18/h3-6,15-18H,1-2H3","pKa2",10.45,20,"C=0.02, mixed constants","E3bg","Uncertain","M128",,,"2,2',4,4'-Biphenyltetrol, 6,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5942","Cc1cc(O)cc(O)c1-c1c(C)cc(O)cc1O","InChI=1S/C14H14O4/c1-7-3-9(15)5-11(17)13(7)14-8(2)4-10(16)6-12(14)18/h3-6,15-18H,1-2H3","pKa3",11.45,20,"C=0.02, mixed constants","E3bg","Very uncertain","M128",,,"2,2',4,4'-Biphenyltetrol, 6,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","20 (assumed)", +"serjeant5943","O=C(O)c1ccc(C23CCCCC2C3)cc1","InChI=1S/C14H16O2/c15-13(16)10-4-6-11(7-5-10)14-8-2-1-3-12(14)9-14/h4-7,12H,1-3,8-9H2,(H,15,16)","pKa1",4.16,,"Conditions not stated","O5","Uncertain","S62",,,"benzoic acid, 4-(bicyclo[4.1.0]hept-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5944","CCCC(CC(=O)O)(CC(=O)O)c1ccccc1","InChI=1S/C14H18O4/c1-2-8-14(9-12(15)16,10-13(17)18)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,15,16)(H,17,18)","pKa1",3.88,25,"C=0.00125, mixed constants","E3bg","Approximate","B146",,,"pentanedioic acid, 3-phenyl-3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5944","CCCC(CC(=O)O)(CC(=O)O)c1ccccc1","InChI=1S/C14H18O4/c1-2-8-14(9-12(15)16,10-13(17)18)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,15,16)(H,17,18)","pKa2",6.94,25,"C=0.00125, mixed constants","E3bg","Approximate","B146",,,"pentanedioic acid, 3-phenyl-3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5945","CC(C)(C)c1ccc(O)c(C(C)(C)C)c1","InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3","pKa1",11.72,20,"I=0.05","O5","Approximate","D30",,,"phenol, 2,4-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5945","CC(C)(C)c1ccc(O)c(C(C)(C)C)c1","InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3","pKa1",11.56,25,"I=0.05","O5","Approximate","R39",,,"phenol, 2,4-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5946","CC(C)(C)c1cccc(C(C)(C)C)c1O","InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3","pKa1",11.7,25,"Extrapolated value",,"Uncertain","C70",,,"phenol, 2,6-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5947","CC(C)(C)c1cc(O)cc(C(C)(C)C)c1","InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3","pKa1",10.293,25,"m=0.00042","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5947","CC(C)(C)c1cc(O)cc(C(C)(C)C)c1","InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3","pKa1",10.513,10,"m=0.00042","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5947","CC(C)(C)c1cc(O)cc(C(C)(C)C)c1","InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3","pKa1",10.431,15,"m=0.00042","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5947","CC(C)(C)c1cc(O)cc(C(C)(C)C)c1","InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3","pKa1",10.359,20,"m=0.00042","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5947","CC(C)(C)c1cc(O)cc(C(C)(C)C)c1","InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3","pKa1",10.233,30,"m=0.00042","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5947","CC(C)(C)c1cc(O)cc(C(C)(C)C)c1","InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3","pKa1",10.176,35,"m=0.00042","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5947","CC(C)(C)c1cc(O)cc(C(C)(C)C)c1","InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3","pKa1",10.122,40,"m=0.00042","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5947","CC(C)(C)c1cc(O)cc(C(C)(C)C)c1","InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3","pKa1",10.073,45,"m=0.00042","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5947","CC(C)(C)c1cc(O)cc(C(C)(C)C)c1","InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3","pKa1",10.023,50,"m=0.00042","O5a","Reliable","B93","Thermodynamic quantities are derived from the results",,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5948","CC1N=C(C=C2CC(C)(C)CN2)CC1(C)C","InChI=1S/C14H24N2/c1-10-14(4,5)8-12(16-10)6-11-7-13(2,3)9-15-11/h6,10,15H,7-9H2,1-5H3","pKa1",12.1,,"Conditions not stated",,"Uncertain","B145",,,"pyrrolidine, 4,4-dimethyl-2-(4,4,5-trimethyl-1-pyrrolin-2-yl)methylene-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5949","CCCCCCCCCCCCCC(=O)O","InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)","pKa1",6.3,20,"Titration of Na-salt below c.m.c","E3bg","Uncertain","N42",,,"Tetradecanoic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,"Myristic acid","serjeant",,"A",, +"serjeant5950","O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21","InChI=1S/C14H8O7S/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17/h1-5,15,18H,(H,19,20,21)","pKa1",7.73,25,"C=0.0001","O5","Uncertain","I23",,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5950","O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21","InChI=1S/C14H8O7S/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17/h1-5,15,18H,(H,19,20,21)","pKa2",9.68,25,"C=0.0001","O5","Uncertain","I23",,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5950","O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21","InChI=1S/C14H8O7S/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17/h1-5,15,18H,(H,19,20,21)","pKa2",8.7,23,"I=0.1(KNO3), mixed constant","O5","Uncertain","O29",,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5950","O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21","InChI=1S/C14H8O7S/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17/h1-5,15,18H,(H,19,20,21)","pKa3","~12",23,"I=0.1(KNO3), mixed constant","O5","Uncertain","O29",,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5951","O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O","InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)","pKa2",6.07,20,"(Na-salt=Alizarin S) I=0.1(KNO3), mixed constants","E3bg","Approximate","B31, B27",," Other values in B28 and O29","2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5951","O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O","InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)","pKa3",11.1,20,"(Na-salt=Alizarin S) I=0.1(KNO3), mixed constants","E3bg","Uncertain","B31, B27",," Other values in B28 and O29","2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","20 (assumed)", +"serjeant5951","O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O","InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)","pKa2",5.6,25,"(Na-salt=Alizarin S) I=0.1-1.00","O,R4",,"B80",," Other values in B28 and O29","2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5951","O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O","InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)","pKa3",11.03,25,"(Na-salt=Alizarin S) I=0.1-1.00","O,R4",,"B80",," Other values in B28 and O29","2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5951","O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O","InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)","pKa2",5.49,25,"(Na-salt=Alizarin S) C=0.00002, I=0.5, mixed constants","O5","Approximate","Z10",," Other values in B28 and O29","2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5951","O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O","InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)","pKa3",10.85,25,"(Na-salt=Alizarin S) C=0.00002, I=0.5, mixed constants","O5","Approximate","Z10",," Other values in B28 and O29","2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5952","Oc1c(N=Nc2ccccn2)ccc2cccnc12","InChI=1S/C14H10N4O/c19-14-11(17-18-12-5-1-2-8-15-12)7-6-10-4-3-9-16-13(10)14/h1-9,19H","pKa1",7.9,"not_stated","Mixed constant","O5","Uncertain","B182",,,"8-Quinolinol, 7-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5953","O=C1c2ccccc2C(=O)C1Cc1cccs1","InChI=1S/C14H10O2S/c15-13-10-5-1-2-6-11(10)14(16)12(13)8-9-4-3-7-17-9/h1-7,12H,8H2","pKa1",5.73,,"C=0.0001, 1% methanol","O5","Uncertain","S118",,,"1,3-Indandione, 2-(2-thenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant5954","O=C(O)c1ccccc1NC(=O)c1c(O)cccc1O","InChI=1S/C14H11NO5/c16-10-6-3-7-11(17)12(10)13(18)15-9-5-2-1-4-8(9)14(19)20/h1-7,16-17H,(H,15,18)(H,19,20)","pKa2",7.8,"not_stated","1% ethanol, mixed constant","O5 or E3d","Uncertain","L9",,,"benzoic acid, 2-(2,6-dihydroxybenzoyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant5955","O=C(O)c1ccc(NC(=O)c2c(O)cccc2O)cc1","InChI=1S/C14H11NO5/c16-10-2-1-3-11(17)12(10)13(18)15-9-6-4-8(5-7-9)14(19)20/h1-7,16-17H,(H,15,18)(H,19,20)","pKa2",6.6,,"1% ethanol, mixed constant","O5 or E3d","Uncertain","L9",,,"benzoic acid, 4-(2,6-dihydroxybenzoyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant5957","ON=C(C(=NO)c1ccccc1)c1ccccc1","InChI=1S/C14H12N2O2/c17-15-13(11-7-3-1-4-8-11)14(16-18)12-9-5-2-6-10-12/h1-10,17-18H","pKa1",8.5,25,,"E3bg","Uncertain","B10",,,"1,2-Ethanedione dioxime, 1,2-diphenyl-","['manual_inconsistent']",1,"Benzil dioxime","serjeant",,"A",, +"serjeant5958","N#CC1C(=O)NC(=O)C12CCCc1ccccc12","InChI=1S/C14H12N2O2/c15-8-11-12(17)16-13(18)14(11)7-3-5-9-4-1-2-6-10(9)14/h1-2,4,6,11H,3,5,7H2,(H,16,17,18)","pKa1",6.3,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29",,,"spiro[naphthalene-1(2H),3'-pyrrolidine]-4'-carbonitrile, 3,4-dihydro-2',5'-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant5959","Cc1ccccc1N=Nc1ccc(O)c(C(=O)O)c1","InChI=1S/C14H12N2O3/c1-9-4-2-3-5-12(9)16-15-10-6-7-13(17)11(8-10)14(18)19/h2-8,17H,1H3,(H,18,19)","pKa1",2.12,,,"O5",,"M108",,,"benzoic acid, 2-hydroxy-5-(2-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5959","Cc1ccccc1N=Nc1ccc(O)c(C(=O)O)c1","InChI=1S/C14H12N2O3/c1-9-4-2-3-5-12(9)16-15-10-6-7-13(17)11(8-10)14(18)19/h2-8,17H,1H3,(H,18,19)","pKa2",11.61,,,"O5",,"M108",,,"benzoic acid, 2-hydroxy-5-(2-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5960","Cc1cccc(N=Nc2ccc(O)c(C(=O)O)c2)c1","InChI=1S/C14H12N2O3/c1-9-3-2-4-10(7-9)15-16-11-5-6-13(17)12(8-11)14(18)19/h2-8,17H,1H3,(H,18,19)","pKa2",11.61,,,"O5",,"M108",,,"benzoic acid, 2-hydroxy-5-(3-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5961","Cc1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1","InChI=1S/C14H12N2O3/c1-9-2-4-10(5-3-9)15-16-11-6-7-13(17)12(8-11)14(18)19/h2-8,17H,1H3,(H,18,19)","pKa2",11.63,,,"O5",,"M108",,,"benzoic acid, 2-hydroxy-5-(4-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5962","Cc1ccc(O)c(N=Nc2ccccc2C(=O)O)c1","InChI=1S/C14H12N2O3/c1-9-6-7-13(17)12(8-9)16-15-11-5-3-2-4-10(11)14(18)19/h2-8,17H,1H3,(H,18,19)","pKa2",11.4,"not_stated","I=0.1(KCl)","O5","Uncertain","D37",,,"benzoic acid, 2-(2-hydroxy-5-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5964","COc1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1","InChI=1S/C14H12N2O4/c1-20-11-5-2-9(3-6-11)15-16-10-4-7-13(17)12(8-10)14(18)19/h2-8,17H,1H3,(H,18,19)","pKa2",11.62,,,"O5",,"M108",,,"benzoic acid, 2-hydroxy-5-(4-methoxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5965","O=[N+]([O-])C(C(c1ccccc1)c1ccccc1)[N+](=O)[O-]","InChI=1S/C14H12N2O4/c17-15(18)14(16(19)20)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H","pKa1",4.97,20,,"O5","Approximate","T58a",,,"ethane, 1,1-dinitro-2,2-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5966","O=C(Cc1ccccc1)N(O)c1ccccc1","InChI=1S/C14H13NO2/c16-14(11-12-7-3-1-4-8-12)15(17)13-9-5-2-6-10-13/h1-10,17H,11H2","pKa1",8.43,30,"C=0.001, I=0.1(NaClO4), concentration constant","E3bg","Approximate","D62",,,"acetohydroxamic acid, 2,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5966","O=C(Cc1ccccc1)N(O)c1ccccc1","InChI=1S/C14H13NO2/c16-14(11-12-7-3-1-4-8-12)15(17)13-9-5-2-6-10-13/h1-10,17H,11H2","pKa1",7.87,,"Solubility and partition measurements",,,"Z6",,,"acetohydroxamic acid, 2,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5967","Cc1ccc(C(=O)Nc2ccc(O)cc2)cc1","InChI=1S/C14H13NO2/c1-10-2-4-11(5-3-10)14(17)15-12-6-8-13(16)9-7-12/h2-9,16H,1H3,(H,15,17)","pKa1",9.54,25,"1.6% CH3CN","O5","Approximate","D46",,,"benzenecarboxamide, N-(4-hydroxyphenyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5968","Cc1ccccc1C(=O)N(O)c1ccccc1","InChI=1S/C14H13NO2/c1-11-7-5-6-10-13(11)14(16)15(17)12-8-3-2-4-9-12/h2-10,17H,1H3","pKa1",8.08,30,"C=0.001, I=0.1(NaClO4), concentration constant","E3bg","Approximate","D62",,,"benzohydroxamic acid, 2-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5968","Cc1ccccc1C(=O)N(O)c1ccccc1","InChI=1S/C14H13NO2/c1-11-7-5-6-10-13(11)14(16)15(17)12-8-3-2-4-9-12/h2-10,17H,1H3","pKa1",8.41,25,"Extrapolated from results in dioxane-water","E3bg","Uncertain","S67",,,"benzohydroxamic acid, 2-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",," dioxane-water" +"serjeant5969","Cc1cccc(C(=O)N(O)c2ccccc2)c1","InChI=1S/C14H13NO2/c1-11-6-5-7-12(10-11)14(16)15(17)13-8-3-2-4-9-13/h2-10,17H,1H3","pKa1",8.53,25,"Extrapolated from results in dioxane-water","E3bg","Uncertain","S67",,,"benzohydroxamic acid, 3-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",," dioxane-water" +"serjeant5970","Cc1ccc(C(=O)N(O)c2ccccc2)cc1","InChI=1S/C14H13NO2/c1-11-7-9-12(10-8-11)14(16)15(17)13-5-3-2-4-6-13/h2-10,17H,1H3","pKaH1",2.26,30,"I=0.1(NaClO4)","E3bg","Approximate","D63",,,"benzohydroxamic acid, 4-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5970","Cc1ccc(C(=O)N(O)c2ccccc2)cc1","InChI=1S/C14H13NO2/c1-11-7-9-12(10-8-11)14(16)15(17)13-5-3-2-4-6-13/h2-10,17H,1H3","pKa1",8.31,30,"I=0.1(NaClO4)","E3bg","Approximate","D63",,,"benzohydroxamic acid, 4-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5970","Cc1ccc(C(=O)N(O)c2ccccc2)cc1","InChI=1S/C14H13NO2/c1-11-7-9-12(10-8-11)14(16)15(17)13-5-3-2-4-6-13/h2-10,17H,1H3","pKa1",8.31,30,"C=0.001, I=0.1(NaClO4), concentration constant","E3bg","Approximate","D62",,,"benzohydroxamic acid, 4-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5970","Cc1ccc(C(=O)N(O)c2ccccc2)cc1","InChI=1S/C14H13NO2/c1-11-7-9-12(10-8-11)14(16)15(17)13-5-3-2-4-6-13/h2-10,17H,1H3","pKa1",8.64,25,"Extrapolated from results in dioxane-water","E3bg","Uncertain","S67",,,"benzohydroxamic acid, 4-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",," dioxane-water" +"serjeant5972","Cc1cccc(N(O)C(=O)c2ccccc2)c1","InChI=1S/C14H13NO2/c1-11-6-5-9-13(10-11)15(17)14(16)12-7-3-2-4-8-12/h2-10,17H,1H3","pKa1",8.67,25,"Extrapolated from results in dioxane-water","E3bg","Uncertain","S67",,,"benzohydroxamic acid, N-(m-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",," dioxane-water" +"serjeant5973","Cc1ccc(N(O)C(=O)c2ccccc2)cc1","InChI=1S/C14H13NO2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10,17H,1H3","pKaH1",2.5,30,"I=0.1(NaClO4)","E3bg","Approximate","D63",,,"benzohydroxamic acid, N-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5973","Cc1ccc(N(O)C(=O)c2ccccc2)cc1","InChI=1S/C14H13NO2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10,17H,1H3","pKa1",8.27,30,"I=0.1(NaClO4)","E3bg","Approximate","D63",,,"benzohydroxamic acid, N-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5973","Cc1ccc(N(O)C(=O)c2ccccc2)cc1","InChI=1S/C14H13NO2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10,17H,1H3","pKa1",8.27,30,"C=0.01, I=0.1(NaClO4), concentration constant","E3bg","Approximate","D62",,,"benzohydroxamic acid, N-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5973","Cc1ccc(N(O)C(=O)c2ccccc2)cc1","InChI=1S/C14H13NO2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10,17H,1H3","pKa1",8.72,25,"Extrapolated from results in dioxane-water","E3bg","Uncertain","S67",,,"benzohydroxamic acid, N-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",," dioxane-water" +"serjeant5974","Cc1cc(N=C2C=CC(=O)C=C2)cc(C)c1O","InChI=1S/C14H13NO2/c1-9-7-12(8-10(2)14(9)17)15-11-3-5-13(16)6-4-11/h3-8,17H,1-2H3","pKa1",8.7,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 4-(4-hydroxy-3,5-dimethylphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant5975","CC(=O)c1ccc(N=NN(O)c2ccccc2)cc1","InChI=1S/C14H13N3O2/c1-11(18)12-7-9-13(10-8-12)15-16-17(19)14-5-3-2-4-6-14/h2-10,19H,1H3","pKa1",10.96,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Approximate","P89, P91",,,"acetophenone, 4-(3-hydroxy-3-phenyltriazeno)-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant5976","COc1ccc(C(=O)Nc2ccc(O)cc2)cc1","InChI=1S/C14H13NO3/c1-18-13-8-2-10(3-9-13)14(17)15-11-4-6-12(16)7-5-11/h2-9,16H,1H3,(H,15,17)","pKa1",9.55,25,"1.6% CH3CN","O5","Approximate","D46",,,"benzenecarboxamide, N-(4-hydroxyphenyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5977","COc1ccc(C(=O)N(O)c2ccccc2)cc1","InChI=1S/C14H13NO3/c1-18-13-9-7-11(8-10-13)14(16)15(17)12-5-3-2-4-6-12/h2-10,17H,1H3","pKaH1",2.05,30,"I=0.1 (11aClO4)","E3bg","Approximate","D63",,,"benzohydroxamic acid, 4-methoxy-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant5977","COc1ccc(C(=O)N(O)c2ccccc2)cc1","InChI=1S/C14H13NO3/c1-18-13-9-7-11(8-10-13)14(16)15(17)12-5-3-2-4-6-12/h2-10,17H,1H3","pKa1",8.15,30,"I=0.1 (11aClO4)","E3bg","Approximate","D63",,,"benzohydroxamic acid, 4-methoxy-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5977","COc1ccc(C(=O)N(O)c2ccccc2)cc1","InChI=1S/C14H13NO3/c1-18-13-9-7-11(8-10-13)14(16)15(17)12-5-3-2-4-6-12/h2-10,17H,1H3","pKa1",8.15,30,"C=0.001, I=0.1(NaClO4), concentration constant","E3bg","Approximate","D62",,,"benzohydroxamic acid, 4-methoxy-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5978","O=C(O)CP(=O)(c1ccccc1)c1ccccc1","InChI=1S/C14H13O3P/c15-14(16)11-18(17,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,15,16)","pKa1",3.62,25,"C=0.01, mixed constant","E3bg","Approximate","M52","Value in mixed solvent is also given",,"acetic acid, 2-diphenylphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5979","COc1cc(N=C2C=CC(=O)C=C2)cc(OC)c1O","InChI=1S/C14H13NO4/c1-18-12-7-10(8-13(19-2)14(12)17)15-9-3-5-11(16)6-4-9/h3-8,17H,1-2H3","pKa1",9,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 4-(4-hydroxy-3,5-dimethoxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant5980","COC(=O)[C-](C(=O)OC)[n+]1cccc2ccccc21","InChI=1S/C14H13NO4/c1-18-13(16)12(14(17)19-2)15-9-5-7-10-6-3-4-8-11(10)15/h3-9H,1-2H3","pK(isomer mp 197)",4.62,,,"O5","Uncertain","N31","Values in mixed solvents are also given",,"Bis(methoxycarbonyl)quinoliniomethanide","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"other",, +"serjeant5980","COC(=O)[C-](C(=O)OC)[n+]1cccc2ccccc21","InChI=1S/C14H13NO4/c1-18-13(16)12(14(17)19-2)15-9-5-7-10-6-3-4-8-11(10)15/h3-9H,1-2H3","pK(isomer mp 213)",3.82,,,"O5","Uncertain","N31","Values in mixed solvents are also given",,"Bis(methoxycarbonyl)quinoliniomethanide","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"other",, +"serjeant5981","COC(=O)[C-](C(=O)OC)c1[nH+]ccc2ccccc12","InChI=1S/C14H12NO4/c1-18-13(16)11(14(17)19-2)12-10-6-4-3-5-9(10)7-8-15-12/h3-8H,1-2H3/q-1/p+1","pKa1",5.2,,,"O5","Uncertain","N31","Values in mixed solvents are also given",,"Bis(methoxycarbonyl)isoquinoliniomethanide","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5982","NNC(=O)C(c1ccccc1)c1ccccc1","InChI=1S/C14H14N2O/c15-16-14(17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,15H2,(H,16,17)","pKa1",2.98,25,"Mixed constant(?)","E3bg","Uncertain","T43, T44",,,"acetohydrazide, 2,2-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5982","NNC(=O)C(c1ccccc1)c1ccccc1","InChI=1S/C14H14N2O/c15-16-14(17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,15H2,(H,16,17)","pKa2(NH)",13,25,"Mixed constant(?)","O5","Uncertain","T43, T44",,,"acetohydrazide, 2,2-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5983","Cc1ccc(C(=O)Nc2ccc(N)cc2)cc1","InChI=1S/C14H14N2O/c1-10-2-4-11(5-3-10)14(17)16-13-8-6-12(15)7-9-13/h2-9H,15H2,1H3,(H,16,17)","pKa1",4.52,25,"1.6% CH3CN","O5","Approximate","D46",,,"benzenecarboxamide, N-(4-aminophenyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5984","COc1ccc(C(=O)Nc2ccc(N)cc2)cc1","InChI=1S/C14H14N2O2/c1-18-13-8-2-10(3-9-13)14(17)16-12-6-4-11(15)5-7-12/h2-9H,15H2,1H3,(H,16,17)","pKa1",4.62,25,"1.6% CH3CN","O5","Approximate","D46",,,"benzenecarboxamide, N-(4-aminophenyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5985","CC(=O)Nc1ccc(N=NN(O)c2ccccc2)cc1","InChI=1S/C14H14N4O2/c1-11(19)15-12-7-9-13(10-8-12)16-17-18(20)14-5-3-2-4-6-14/h2-10,20H,1H3,(H,15,19)","pK(OH)",11.66,25,"C=0.00004, I=0.1(KCl), mixed constant","O5","Approximate","P89, P91",,,"acetamide, N-[4-(3-hydroxy-3-phenyltriazeno)phenyl]-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"other",, +"serjeant5986","C=CCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O","InChI=1S/C14H14N2O3/c1-2-8-14(9-10-6-4-3-5-7-10)11(17)15-13(19)16-12(14)18/h2-7H,1,8-9H2,(H2,15,16,17,18,19)","pKa1",7.21,25,"C=0.005, mixed constant","E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-allyl-5-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5987","NC(=O)C(Cc1cn(-c2ccccc2)c(=O)[nH]c1=O)C(N)=O","InChI=1S/C14H14N4O4/c15-11(19)10(12(16)20)6-8-7-18(14(22)17-13(8)21)9-4-2-1-3-5-9/h1-5,7,10H,6H2,(H2,15,19)(H2,16,20)(H,17,21,22)","pKa1",6.18,20,"C=0.005, mixed constant","O5","Approximate","B142",,,"propanediamide, 2-[(phenyl)-(1,2,3,4-tetrahydro-2,4-dioxopyrimidin-5-yl)]methyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5987","NC(=O)C(Cc1cn(-c2ccccc2)c(=O)[nH]c1=O)C(N)=O","InChI=1S/C14H14N4O4/c15-11(19)10(12(16)20)6-8-7-18(14(22)17-13(8)21)9-4-2-1-3-5-9/h1-5,7,10H,6H2,(H2,15,19)(H2,16,20)(H,17,21,22)","pKa2",13.21,20,"C=0.005, mixed constant","O6","Uncertain","B142",,,"propanediamide, 2-[(phenyl)-(1,2,3,4-tetrahydro-2,4-dioxopyrimidin-5-yl)]methyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant5988","Cc1ccc(N=NN(O)c2ccc(C)cc2)cc1","InChI=1S/C14H15N3O/c1-11-3-7-13(8-4-11)15-16-17(18)14-9-5-12(2)6-10-14/h3-10,18H,1-2H3","pKa1",12.18,25,"C=0.00004, I=0.1 (KCl), mixed constant","O5","Approximate","P89, P91",,,"triazen-3-ol, 1,3-bis(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5989","Cc1ccc(P(=O)(O)c2ccc(C)cc2)cc1","InChI=1S/C14H15O2P/c1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,15,16)","pKa1",2.47,"not_stated","C=0.005, I<= 0.025, mixed constant +7% ethanol","E3bg","Uncertain","M57",,,"Bis(p-tolyl)phosphinic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"constant +7% ethanol" +"serjeant5990","Cc1ccc(OP(=O)(O)c2ccc(C)cc2)cc1","InChI=1S/C14H15O3P/c1-11-3-7-13(8-4-11)17-18(15,16)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,15,16)","pKa1",0.92,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4)","DIS","Uncertain","K55",,,"p-Tolyl hydrogen p-tolylphosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20+2", +"serjeant5991","O=P(O)(OCc1ccccc1)OCc1ccccc1","InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16)","pKa1",1,75.6,"C=0.006-0.014","O1","Uncertain","K66",,,"Dibenzyl hydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5991","O=P(O)(OCc1ccccc1)OCc1ccccc1","InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16)","pKa1",0.7,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant","DIS","Uncertain","K56",,,"Dibenzyl hydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant5992","Cc1ccc(OP(=O)(O)Oc2ccc(C)cc2)cc1","InChI=1S/C14H15O4P/c1-11-3-7-13(8-4-11)17-19(15,16)18-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,15,16)","pKa1",0.4,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant","DIS","Uncertain","K56",,,"Bis(p-tolyl) hydrogen phosphate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20+2", +"serjeant5992","Cc1ccc(OP(=O)(O)Oc2ccc(C)cc2)cc1","InChI=1S/C14H15O4P/c1-11-3-7-13(8-4-11)17-19(15,16)18-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,15,16)","pKa1",1.36,"not_stated","C=0.005, I=0.025, mixed constant, 7% ethanol","E3bg","Uncertain","M57",,,"Bis(p-tolyl) hydrogen phosphate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant5993","Cc1ccc(P(=S)(S)c2ccc(C)cc2)cc1","InChI=1S/C14H15PS2/c1-11-3-7-13(8-4-11)15(16,17)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,16,17)","pKa1",1.81,20,"C=0.005, 7% ethanol","E3bg","Very uncertain","K6, K5",,,"Bis(p-tolyl)phosphinodithioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"7% ethanol" +"serjeant5994","CC1(C)CC(=O)C(C2NC=Nc3nccnc32)C(=O)C1","InChI=1S/C14H16N4O2/c1-14(2)5-8(19)10(9(20)6-14)11-12-13(18-7-17-11)16-4-3-15-12/h3-4,7,10-11H,5-6H2,1-2H3,(H,16,17,18)","pKa1",3.55,20,"C=0.00006-0.0007","O5","Approximate","A32",,,"1,3-Cyclohexanedione, 2-(3,4-dihydropteridin-4-yl)-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5994","CC1(C)CC(=O)C(C2NC=Nc3nccnc32)C(=O)C1","InChI=1S/C14H16N4O2/c1-14(2)5-8(19)10(9(20)6-14)11-12-13(18-7-17-11)16-4-3-15-12/h3-4,7,10-11H,5-6H2,1-2H3,(H,16,17,18)","pKa2",7.69,20,"C=0.00006-0.0007","O5","Approximate","A32",,,"1,3-Cyclohexanedione, 2-(3,4-dihydropteridin-4-yl)-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5995","CC(C)C1(Cc2ccccc2)C(=O)NC(=O)NC1=O","InChI=1S/C14H16N2O3/c1-9(2)14(8-10-6-4-3-5-7-10)11(17)15-13(19)16-12(14)18/h3-7,9H,8H2,1-2H3,(H2,15,16,17,18,19)","pKa1",7.99,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-benzyl-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5996","CCC1(CCc2ccccc2)C(=O)NC(=O)NC1=O","InChI=1S/C14H16N2O3/c1-2-14(9-8-10-6-4-3-5-7-10)11(17)15-13(19)16-12(14)18/h3-7H,2,8-9H2,1H3,(H2,15,16,17,18,19)","pKa1",7.9,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-(2-phenylethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant5999","O=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C14H16N2O8/c17-11(18)5-15(6-12(19)20)9-1-2-10(4-3-9)16(7-13(21)22)8-14(23)24/h1-4H,5-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH2",2.1,25,"I=0.1 (KCl), concentration constants","E3bg, R3g","Uncertain","U7",,,"1,4-Phenylenedinitrilotetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"AH",, +"serjeant5999","O=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C14H16N2O8/c17-11(18)5-15(6-12(19)20)9-1-2-10(4-3-9)16(7-13(21)22)8-14(23)24/h1-4H,5-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH1",2.79,25,"I=0.1 (KCl), concentration constants","E3bg, R3g","Approximate","U7",,,"1,4-Phenylenedinitrilotetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"AH","25 (assumed)", +"serjeant5999","O=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C14H16N2O8/c17-11(18)5-15(6-12(19)20)9-1-2-10(4-3-9)16(7-13(21)22)8-14(23)24/h1-4H,5-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa1",4.99,25,"I=0.1 (KCl), concentration constants","E3bg, R3g","Approximate","U7",,,"1,4-Phenylenedinitrilotetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","25 (assumed)", +"serjeant5999","O=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1","InChI=1S/C14H16N2O8/c17-11(18)5-15(6-12(19)20)9-1-2-10(4-3-9)16(7-13(21)22)8-14(23)24/h1-4H,5-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa2",6.01,25,"I=0.1 (KCl), concentration constants","E3bg, R3g","Approximate","U7",,,"1,4-Phenylenedinitrilotetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","25 (assumed)", +"serjeant6001","CCCCC(C(C)=O)C(=O)Nc1ccccc1","InChI=1S/C14H19NO2/c1-3-4-10-13(11(2)16)14(17)15-12-8-6-5-7-9-12/h5-9,13H,3-4,10H2,1-2H3,(H,15,17)","pKa1",12.93,22,"5% v/v ethanol, mixed constant","O5/E3bg","Uncertain","H38",,,"hexanamide, 2-acetyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"v/v ethanol" +"serjeant6002","CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO","InChI=1S/C14H20N2O6/c1-2-22-14(21)10-8-11(15-3-5-17)9(13(19)20)7-12(10)16-4-6-18/h7-8,15-18H,2-6H2,1H3,(H,19,20)","pKaH1",2.4,22,"C=0.003, I=0.1(KCl), mixed constant","E3bg","Approximate","U3",,,"benzoic acid, 2,5-bis(2-hydroxyethyl amino)-4-ethoxycarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"AH",, +"serjeant6002","CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO","InChI=1S/C14H20N2O6/c1-2-22-14(21)10-8-11(15-3-5-17)9(13(19)20)7-12(10)16-4-6-18/h7-8,15-18H,2-6H2,1H3,(H,19,20)","pKa1",5.95,22,"C=0.003, I=0.1(KCl), mixed constant","E3bg","Approximate","U3",,,"benzoic acid, 2,5-bis(2-hydroxyethyl amino)-4-ethoxycarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant6003","CC(=O)NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O","InChI=1S/C14H20N6O6/c1-8(21)16-4-11(22)17-5-12(23)18-6-13(24)20-10(14(25)26)2-9-3-15-7-19-9/h3,7,10H,2,4-6H2,1H3,(H,15,19)(H,16,21)(H,17,22)(H,18,23)(H,20,24)(H,25,26)","pKaH1",3.16,25,"I=0.16(KCl)","E3bg","Approximate","B153",,,"3,6,9,12-Tetraazatetradecanoic acid, 2-(imidazol-4-yl)methyl-4,7,10,13-tetraoxo-","['OPSIN_name1', 'chemaxon_name1']",2,"N-Acetylglycylglycylglycly-L-histidine","serjeant",,"AH",, +"serjeant6003","CC(=O)NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O","InChI=1S/C14H20N6O6/c1-8(21)16-4-11(22)17-5-12(23)18-6-13(24)20-10(14(25)26)2-9-3-15-7-19-9/h3,7,10H,2,4-6H2,1H3,(H,15,19)(H,16,21)(H,17,22)(H,18,23)(H,20,24)(H,25,26)","pKa1",7.21,25,"I=0.16(KCl)","E3bg","Approximate","B153",,,"3,6,9,12-Tetraazatetradecanoic acid, 2-(imidazol-4-yl)methyl-4,7,10,13-tetraoxo-","['OPSIN_name1', 'chemaxon_name1']",2,"N-Acetylglycylglycylglycly-L-histidine","serjeant",,"A",, +"serjeant6004","O=C(O)c1cc(N(CCO)CCO)c(C(=O)O)cc1NCCO","InChI=1S/C14H20N2O7/c17-4-1-15-11-7-10(14(22)23)12(8-9(11)13(20)21)16(2-5-18)3-6-19/h7-8,15,17-19H,1-6H2,(H,20,21)(H,22,23)","pKaH1",3.65,22,"I=0.1 (KCl)","E3bg","Uncertain","U5",,,"1,4-Benzenedicarboxylic acid, 2-(bis(2-hydroxyethyl))amino-5-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant6004","O=C(O)c1cc(N(CCO)CCO)c(C(=O)O)cc1NCCO","InChI=1S/C14H20N2O7/c17-4-1-15-11-7-10(14(22)23)12(8-9(11)13(20)21)16(2-5-18)3-6-19/h7-8,15,17-19H,1-6H2,(H,20,21)(H,22,23)","pKa1",8.29,22,"I=0.1 (KCl)","E3bg","Uncertain","U5",,,"1,4-Benzenedicarboxylic acid, 2-(bis(2-hydroxyethyl))amino-5-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6005","CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1O","InChI=1S/C14H21BrO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3","pKa1",10.83,25,"Extrapolated value",,"Uncertain","C70",,,"phenol, 4-bromo-2,6-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant6006","CC(C)(C)c1cc(N=O)cc(C(C)(C)C)c1O","InChI=1S/C14H21NO2/c1-13(2,3)10-7-9(15-17)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3","pKa1",8.18,25,,"O5","Approximate","C70",,,"phenol, 2,6-di-tert-butyl-4-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant6007","CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O","InChI=1S/C14H21NO3/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3","pKa1",6.65,25,,"O5","Approximate","C70",,,"phenol, 2,6-di-tert-butyl-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant6008","CC(C)(C)c1cc(S(=O)(=O)O)cc(C(C)(C)C)c1O","InChI=1S/C14H22O4S/c1-13(2,3)10-7-9(19(16,17)18)8-11(12(10)15)14(4,5)6/h7-8,15H,1-6H3,(H,16,17,18)","pKa2",10.4,25,,"O5","Approximate","C70",,,"3,5-di-tert-butyl-4-hydroxy- Benzenesulfonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6016","CCCCC(CC)CC1(CC)C(=O)NC(=O)NC1=O","InChI=1S/C14H24N2O3/c1-4-7-8-10(5-2)9-14(6-3)11(17)15-13(19)16-12(14)18/h10H,4-9H2,1-3H3,(H2,15,16,17,18,19)","pKa1",7.89,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-(2-ethylhexyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6019","O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH2",2.2,20,"I=0.1(KNO3)","E3bg","Uncertain","A54","Thermodynamic quantities are also given",,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,"Hexamethylenedinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant6019","O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH1",2.7,20,"I=0.1(KNO3)","E3bg","Uncertain","A54","Thermodynamic quantities are also given",,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,"Hexamethylenedinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant6019","O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa1",9.79,20,"I=0.1(KNO3)","E3bg","Approximate","A54","Thermodynamic quantities are also given",,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,"Hexamethylenedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant6019","O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa2",10.81,20,"I=0.1(KNO3)","E3bg","Approximate","A54","Thermodynamic quantities are also given",,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,"Hexamethylenedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant6019","O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH2",2.45,20,"I=1.0(KNO3), concentration constants","E3bg","Uncertain","A55",,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,"Hexamethylenedinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant6019","O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH1",2.35,20,"I=1.0(KNO3), concentration constants","E3bg","Uncertain","A55",,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,"Hexamethylenedinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant6019","O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa1",9.69,20,"I=1.0(KNO3), concentration constants","E3bg","Approximate","A55",,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,"Hexamethylenedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant6019","O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa2",10.56,20,"I=1.0(KNO3), concentration constants","E3bg","Approximate","A55",,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,"Hexamethylenedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant6019","O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH2",2.2,20,"I=0.1(KCl), concentration constants","E3bg","Uncertain","S50",,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,"Hexamethylenedinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant6019","O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH1",2.7,20,"I=0.1(KCl), concentration constants","E3bg","Uncertain","S50",,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,"Hexamethylenedinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant6019","O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa1",9.75,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","S50",,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,"Hexamethylenedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant6019","O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa2",10.65,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","S50",,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,"Hexamethylenedinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant6019","O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH2",2.41,25,"C=0.005, I=0.1(KNO3)","E3bg, R3g","Uncertain","G32",,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,"Hexamethylenedinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant6019","O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH1",2.91,25,"C=0.005, I=0.1(KNO3)","E3bg, R3g","Uncertain","G32",,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,"Hexamethylenedinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant6019","O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa1",9.65,25,"C=0.005, I=0.1(KNO3)","E3bg, R3g","Approximate","G32",,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,"Hexamethylenedinitrilotetraacetic acid","serjeant",,"A","25 (assumed)", +"serjeant6019","O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa2",10.72,25,"C=0.005, I=0.1(KNO3)","E3bg, R3g","Approximate","G32",,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,"Hexamethylenedinitrilotetraacetic acid","serjeant",,"A","25 (assumed)", +"serjeant6020","O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH2",2.1,20,"I=0.1 (KCl), concentration constants","E3bg","Uncertain","S50",,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"Oxydi(trimethylene)dinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant6020","O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH1",2.7,20,"I=0.1 (KCl), concentration constants","E3bg","Uncertain","S50",,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"Oxydi(trimethylene)dinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant6020","O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa1",9.67,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","S50",,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"Oxydi(trimethylene)dinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant6020","O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa2",10.17,20,"I=0.1 (KCl), concentration constants","E3bg","Approximate","S50",,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"Oxydi(trimethylene)dinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant6020","O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH2",2,20,"I=0.1(KCl), concentration constants","E3bg","Uncertain","I19",,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"Oxydi(trimethylene)dinitrilotetraacetic acid","serjeant",,"AH",, +"serjeant6020","O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH1",2.74,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","I19",,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"Oxydi(trimethylene)dinitrilotetraacetic acid","serjeant",,"AH","20 (assumed)", +"serjeant6020","O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa1",9.64,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","I19",,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"Oxydi(trimethylene)dinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant6020","O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa2",10.14,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","I19",,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"Oxydi(trimethylene)dinitrilotetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant6021","O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH2",2,20,"I=0.1(KNO3), concentration constants","E3bg","Uncertain","A54","Thermodynamic quantities are given"," Other values in F39 and S50","6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,"(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA","serjeant",,"AH",, +"serjeant6021","O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH1",2.65,20,"I=0.1(KNO3), concentration constants","E3bg","Uncertain","A54","Thermodynamic quantities are given"," Other values in F39 and S50","6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,"(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA","serjeant",,"AH",, +"serjeant6021","O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa1",8.85,20,"I=0.1(KNO3), concentration constants","E3bg","Approximate","A54","Thermodynamic quantities are given"," Other values in F39 and S50","6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,"(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA","serjeant",,"A","20 (assumed)", +"serjeant6021","O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa2",9.46,20,"I=0.1(KNO3), concentration constants","E3bg","Approximate","A54","Thermodynamic quantities are given"," Other values in F39 and S50","6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,"(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA","serjeant",,"A","20 (assumed)", +"serjeant6021","O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH2",2.4,20,"I=1.0(KNO3), concentration constants","E3bg","Uncertain","A55",," Other values in F39 and S50","6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,"(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA","serjeant",,"AH",, +"serjeant6021","O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH1",2.5,20,"I=1.0(KNO3), concentration constants","E3bg","Uncertain","A55",," Other values in F39 and S50","6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,"(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA","serjeant",,"AH",, +"serjeant6021","O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa1",8.67,20,"I=1.0(KNO3), concentration constants","E3bg","Approximate","A55",," Other values in F39 and S50","6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,"(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA","serjeant",,"A","20 (assumed)", +"serjeant6021","O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa2",9.22,20,"I=1.0(KNO3), concentration constants","E3bg","Approximate","A55",," Other values in F39 and S50","6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,"(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA","serjeant",,"A","20 (assumed)", +"serjeant6021","O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH2",1.15,20,"I=0.5, mixed constants","O5","Uncertain","N40",," Other values in F39 and S50","6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,"(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA","serjeant",,"AH",, +"serjeant6021","O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKaH1",2.4,20,"I=0.5, mixed constants","O5","Uncertain","N40",," Other values in F39 and S50","6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,"(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA","serjeant",,"AH",, +"serjeant6021","O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa1",8.4,20,"I=0.5, mixed constants","O5","Uncertain","N40",," Other values in F39 and S50","6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,"(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA","serjeant",,"A",, +"serjeant6021","O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)","pKa2",8.94,20,"I=0.5, mixed constants","O5","Uncertain","N40",," Other values in F39 and S50","6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,"(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA","serjeant",,"A",, +"serjeant6022","O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H25N3O9/c18-6-5-15(1-3-16(7-11(19)20)8-12(21)22)2-4-17(9-13(23)24)10-14(25)26/h18H,1-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)","pKaH2",2.58,"not_stated","C=0.001, I=0.1 (CaCl2), mixed constants","E3bg","Uncertain","V7",,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-hydroxyethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"N-(2-hydroxyethyl)iminobis(ethylenenitrilo)tetraacetic acid","serjeant",,"AH",, +"serjeant6022","O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H25N3O9/c18-6-5-15(1-3-16(7-11(19)20)8-12(21)22)2-4-17(9-13(23)24)10-14(25)26/h18H,1-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)","pKaH1",3.54,"not_stated","C=0.001, I=0.1 (CaCl2), mixed constants","E3bg","Uncertain","V7",,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-hydroxyethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"N-(2-hydroxyethyl)iminobis(ethylenenitrilo)tetraacetic acid","serjeant",,"AH",, +"serjeant6022","O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H25N3O9/c18-6-5-15(1-3-16(7-11(19)20)8-12(21)22)2-4-17(9-13(23)24)10-14(25)26/h18H,1-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)","pKa1",8,"not_stated","C=0.001, I=0.1 (CaCl2), mixed constants","E3bg","Uncertain","V7",,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-hydroxyethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"N-(2-hydroxyethyl)iminobis(ethylenenitrilo)tetraacetic acid","serjeant",,"A",, +"serjeant6022","O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C14H25N3O9/c18-6-5-15(1-3-16(7-11(19)20)8-12(21)22)2-4-17(9-13(23)24)10-14(25)26/h18H,1-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)","pKa2",9.3,"not_stated","C=0.001, I=0.1 (CaCl2), mixed constants","E3bg","Uncertain","V7",,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-hydroxyethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"N-(2-hydroxyethyl)iminobis(ethylenenitrilo)tetraacetic acid","serjeant",,"A",, +"serjeant6023","CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O","InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3","pKaH2",4.24,25,"I=0.1(NaClO4)","E3bg","Approximate","R42",,,"4,7-Diazadecane-2,9-diol, 4,7-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant6023","CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O","InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3","pKaH1",8.75,25,"I=0.1(NaClO4)","E3bg","Approximate","R42",,,"4,7-Diazadecane-2,9-diol, 4,7-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant6024","O=C(c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)N(O)c1ccccc1","InChI=1S/C14H9F3N2O4/c15-14(16,17)10-6-9(7-12(8-10)19(22)23)13(20)18(21)11-4-2-1-3-5-11/h1-8,21H","pKa1",7.85,25,"I=0.01; phosphate buffer/benzene","DIS","Uncertain","L20",,,"benzohydroxamic acid, 5-nitro-N-phenyl-3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6026","O=C(c1ccccc1C(F)(F)F)N(O)c1ccccc1","InChI=1S/C14H10F3NO2/c15-14(16,17)12-9-5-4-8-11(12)13(19)18(20)10-6-2-1-3-7-10/h1-9,20H","pKa1",7.88,25,"I=0.01; phosphate buffer/benzene","DIS","Uncertain","L20",,,"benzohydroxamic acid, N-phenyl-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6027","O=C(c1cccc(C(F)(F)F)c1)N(O)c1ccccc1","InChI=1S/C14H10F3NO2/c15-14(16,17)11-6-4-5-10(9-11)13(19)18(20)12-7-2-1-3-8-12/h1-9,20H","pKa1",8.15,25,"I=0.01; phosphate buffer/benzene","DIS","Uncertain","L20",,,"benzohydroxamic acid, N-phenyl-3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6028","O=C(c1ccc(C(F)(F)F)cc1)N(O)c1ccccc1","InChI=1S/C14H10F3NO2/c15-14(16,17)11-8-6-10(7-9-11)13(19)18(20)12-4-2-1-3-5-12/h1-9,20H","pKa1",7.98,25,"I=0.01; phosphate buffer/chloroform","DIS","Uncertain","L20",,,"benzohydroxamic acid, N-phenyl-4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6029","CC1=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C(C)=CC1=O","InChI=1S/C14H11Cl2NO2/c1-7-4-13(18)8(2)3-12(7)17-9-5-10(15)14(19)11(16)6-9/h3-6,19H,1-2H3","pKa1",6.1,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant6030","CC1=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C(C)C1=O","InChI=1S/C14H11Cl2NO2/c1-7-3-9(4-8(2)13(7)18)17-10-5-11(15)14(19)12(16)6-10/h3-6,19H,1-2H3","pKa1",5.9,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant6031","CCc1cc(O)ccc1N=C1C=C(Br)C(=O)C(Br)=C1","InChI=1S/C14H11Br2NO2/c1-2-8-5-10(18)3-4-13(8)17-9-6-11(15)14(19)12(16)7-9/h3-7,18H,2H2,1H3","pKa1",6.4,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(2-ethyl-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant6032","CC1=CC(=Nc2cc(Br)c(O)c(Br)c2)C=C(C)C1=O","InChI=1S/C14H11Br2NO2/c1-7-3-9(4-8(2)13(7)18)17-10-5-11(15)14(19)12(16)6-10/h3-6,19H,1-2H3","pKa1",5.4,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant6033","CCC1=CC(=Nc2cc(Br)c(O)c(Br)c2)C=CC1=O","InChI=1S/C14H11Br2NO2/c1-2-8-5-9(3-4-13(8)18)17-10-6-11(15)14(19)12(16)7-10/h3-7,19H,2H2,1H3","pKa1",5.2,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant6035","COc1ccc(NC(=S)c2ccccc2)cc1","InChI=1S/C14H13NOS/c1-16-13-9-7-12(8-10-13)15-14(17)11-5-3-2-4-6-11/h2-10H,1H3,(H,15,17)","pKa1",11,"not_stated","C=0.00001","O5","Uncertain","W4",,,"benzenecarbothioamide, N-(4-methoxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant6036","CC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1","InChI=1S/C14H13NO3S/c1-11(16)12-7-9-13(10-8-12)15-19(17,18)14-5-3-2-4-6-14/h2-10,15H,1H3","pKa1",6.94,20,"C=0.0001, I=0.1(KCl), mixed constant","O5","Approximate","W33",,,"benzenesulfonamide, N-(p-acetylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6037","O=C(O)CN(CC(=O)O)c1ccc(S(=O)(=O)O)c2ccccc12","InChI=1S/C14H13NO7S/c16-13(17)7-15(8-14(18)19)11-5-6-12(23(20,21)22)10-4-2-1-3-9(10)11/h1-6H,7-8H2,(H,16,17)(H,18,19)(H,20,21,22)","pKa2",2.76,,"Conditions not stated","O5","Uncertain","T17",,,"iminodiacetic acid, N-(4-sulfonaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6037","O=C(O)CN(CC(=O)O)c1ccc(S(=O)(=O)O)c2ccccc12","InChI=1S/C14H13NO7S/c16-13(17)7-15(8-14(18)19)11-5-6-12(23(20,21)22)10-4-2-1-3-9(10)11/h1-6H,7-8H2,(H,16,17)(H,18,19)(H,20,21,22)","pKa3",3.92,,"Conditions not stated","O5","Uncertain","T17",,,"iminodiacetic acid, N-(4-sulfonaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6040","CC(=O)c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1","InChI=1S/C14H14N2O3S/c1-10(17)11-3-2-4-13(9-11)16-20(18,19)14-7-5-12(15)6-8-14/h2-9,16H,15H2,1H3","pK(NH)",8.34,27,"I=0.2(NaCl), mixed constant","O5","Uncertain","Y14",,,"benzenesulfonamide, 4-amino-N(S)-(3-acetylphenyl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"other","27+2", +"serjeant6041","CC(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1","InChI=1S/C14H14N2O3S/c1-10(17)11-2-6-13(7-3-11)16-20(18,19)14-8-4-12(15)5-9-14/h2-9,16H,15H2,1H3","pK(NH)",7.61,27,"I=0.1(NaCl), mixed constant","O5","Uncertain","Y14",,,"benzenesulfonamide, 4-amino-N(S)-(4-acetylphenyl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"other","27+2", +"serjeant6043","CN(C)c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1","InChI=1S/C14H17N3O2S/c1-17(2)13-5-3-4-12(10-13)16-20(18,19)14-8-6-11(15)7-9-14/h3-10,16H,15H2,1-2H3","pK(NH)",9.01,27,"I=0.2(NaCl), mixed constant","O5","Uncertain","Y14",,,"benzenesulfonamide, 4-amino-N(S)-(3-dimethylaminophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"other","27+2", +"serjeant6044","CN(C)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1","InChI=1S/C14H17N3O2S/c1-17(2)13-7-5-12(6-8-13)16-20(18,19)14-9-3-11(15)4-10-14/h3-10,16H,15H2,1-2H3","pK(NH)",9.46,27,"I=0.2(NaCl), mixed constant","O5","Uncertain","Y14",,,"benzenesulfonamide, 4-amino-N(S)-(4-dimethylaminophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"other","27+2", +"serjeant6045","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O","InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1","pKa1(COOH)",1.95,,"pK1 was determined from infra-red measurements in D2O and corrected to corresponding value in water by subtracting 0.5 pK unit","E3bg/O5","Uncertain","K34",,,"butanoic acid, 2-amino-4-(5'-thioadenosyl)-","['chemaxon_nickname1', 'manual_only_one']",2,"Homocysteine, S-(5'-adenosyl)","serjeant",,"A",,"D2O" +"serjeant6045","Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O","InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1","pKa2(adenine)",3.5,,"pK1 was determined from infra-red measurements in D2O and corrected to corresponding value in water by subtracting 0.5 pK unit","E3bg/O5","Uncertain","K34",,,"butanoic acid, 2-amino-4-(5'-thioadenosyl)-","['chemaxon_nickname1', 'manual_only_one']",2,"Homocysteine, S-(5'-adenosyl)","serjeant",,"A",,"D2O" +"serjeant6046","CC(=O)N(c1cc(C)ccc1C)[NH+]1CC[NH2+]CC1.[Cl-].[Cl-]","InChI=1S/C14H21N3O.2ClH/c1-11-4-5-12(2)14(10-11)17(13(3)18)16-8-6-15-7-9-16;;/h4-5,10,15H,6-9H2,1-3H3;2*1H","pKa1",3.8,25,,"E3bg","Uncertain","F35a",,,"piperazinediium dichloride, 1-(N-acetyl-2,5-dimethylanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6046","CC(=O)N(c1cc(C)ccc1C)[NH+]1CC[NH2+]CC1.[Cl-].[Cl-]","InChI=1S/C14H21N3O.2ClH/c1-11-4-5-12(2)14(10-11)17(13(3)18)16-8-6-15-7-9-16;;/h4-5,10,15H,6-9H2,1-3H3;2*1H","pKa2",9.3,25,,"E3bg","Uncertain","F35a",,,"piperazinediium dichloride, 1-(N-acetyl-2,5-dimethylanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6047","CC(=O)N(c1c(C)cccc1C)[NH+]1CC[NH2+]CC1.[Cl-].[Cl-]","InChI=1S/C14H21N3O.2ClH/c1-11-5-4-6-12(2)14(11)17(13(3)18)16-9-7-15-8-10-16;;/h4-6,15H,7-10H2,1-3H3;2*1H","pKa1",4.2,25,,"E3bg","Uncertain","F35a",,,"piperazinediium dichloride, 1-(N-acetyl-2,6-dimethylanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6047","CC(=O)N(c1c(C)cccc1C)[NH+]1CC[NH2+]CC1.[Cl-].[Cl-]","InChI=1S/C14H21N3O.2ClH/c1-11-5-4-6-12(2)14(11)17(13(3)18)16-9-7-15-8-10-16;;/h4-6,15H,7-10H2,1-3H3;2*1H","pKa2",9.4,25,,"E3bg","Uncertain","F35a",,,"piperazinediium dichloride, 1-(N-acetyl-2,6-dimethylanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6050","O=C(C(=S)N(CCCO)CCCO)N(CCCO)CCCO","InChI=1S/C14H28N2O5S/c17-9-1-5-15(6-2-10-18)13(21)14(22)16(7-3-11-19)8-4-12-20/h17-20H,1-12H2","pKa1",11.79,25,"I=0.1(KCl), mixed constant","O5, R4","Approximate","C13",," Values for I=0.02, 0.05, 0.25, 0.50, 1.00 also given","4,7-Diazadecan-5-one, 4,7-bis(3-hydroxypropyl)-1,10-dihydroxy-6-thioxo-","['manual_inconsistent']",1,"3-hydroxypropyl; Monothiooxamide, N,N,N,N'-tetrakis(3-hydroxypropyl)","serjeant",,"A",, +"serjeant6050","O=C(C(=S)N(CCCO)CCCO)N(CCCO)CCCO","InChI=1S/C14H28N2O5S/c17-9-1-5-15(6-2-10-18)13(21)14(22)16(7-3-11-19)8-4-12-20/h17-20H,1-12H2","pKa1",11.67,25,"I=0.1(KCl), mixed constant","O5","Approximate","C13",," Values for I=0.02, 0.05, 0.25, 0.50, 1.00 also given","4,7-Diazadecan-5-one, 4,7-bis(3-hydroxypropyl)-1,10-dihydroxy-6-thioxo-","['manual_inconsistent']",1,"3-hydroxypropyl; Monothiooxamide, N,N,N,N'-tetrakis(3-hydroxypropyl)","serjeant",,"A","25 (assumed)", +"serjeant6051","CCCC[P+](CCCC)(CCCC)CC(=O)O.[Cl-]","InChI=1S/C14H29O2P.ClH/c1-4-7-10-17(11-8-5-2,12-9-6-3)13-14(15)16;/h4-13H2,1-3H3;1H","pKa1",2.34,25,"C=0.01, mixed constant","E3bg","Uncertain","M52",,,"Tributyl carboxymethylphosphonium chloride","['manual_inconsistent']",1,"Acetic acid, 2-(tributylphosphonio)-, chloride","serjeant",,"A",, +"serjeant6054","O=C1c2ccccc2C(=O)C1c1ccccc1","InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H","pKa1",4.13,20,"1% methanol","O5","Approximate","L44","Values in mixed solvents are also given",,"1,3-Indandione, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% methanol" +"serjeant6054","O=C1c2ccccc2C(=O)C1c1ccccc1","InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H","pKa1",4.18,"not_stated","1% methanol","E3bg","Uncertain","G46",,,"1,3-Indandione, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% methanol" +"serjeant6054","O=C1c2ccccc2C(=O)C1c1ccccc1","InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H","pKa1",4.4,18,"1% ethanol, mixed constant","O5, E3d","Uncertain","W25",,,"1,3-Indandione, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","18+2","1% ethanol" +"serjeant6054","O=C1c2ccccc2C(=O)C1c1ccccc1","InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H","pKa1",4.18,,"1% methanol","O5",,"L46",,,"1,3-Indandione, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% methanol" +"serjeant6054","O=C1c2ccccc2C(=O)C1c1ccccc1","InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H","pKa1",4.1,20,"1% methanol","O5",,"S142",,,"1,3-Indandione, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"1% methanol" +"serjeant6055","O=C(CC(=O)c1ccccc1)c1ccccc1","InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2","pKa1",8.95,25,"By extrapolation from values in dioxane/water and methanol/water","O5","Uncertain","L3",,,"1,3-Propanedione, 1,3-diphenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant6056","Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1","InChI=1S/C15H12O3/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18)","pKa1",3.644,25,,"C2, R1c","Approximate","B122",,,"benzoic acid, 2-(p-toluoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6057","COC1=C(C2C(=O)C=C(C)C(=O)C2O)C(=O)C=C(C)C1=O","InChI=1S/C15H14O6/c1-6-4-8(16)10(14(20)12(6)18)11-9(17)5-7(2)13(19)15(11)21-3/h4-5,10,14,20H,1-3H3","pKa1",3.04,20,"C=0.0001, mixed constant","O5","Approximate","M128",,,"2,2'-Bi-p-benzoquinone, 3-hydroxy-3-methoxy-5,5'-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant6059","O=C1C2=C(CCCC2)C(=O)C1c1ccccc1","InChI=1S/C15H14O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2","pKa1",10.71,"not_stated","1% methanol","E3bg","Uncertain","G46",,,"1,3-Indandione, 4,5,6,7-tetrahydro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6059","O=C1C2=C(CCCC2)C(=O)C1c1ccccc1","InChI=1S/C15H14O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2","pKa1",10.2,,"1% ethanol","O",,"L45",,,"1,3-Indandione, 4,5,6,7-tetrahydro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant6060","O=C1C2=CCCCC2C(=O)C1c1ccccc1","InChI=1S/C15H14O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-3,6-8,12-13H,4-5,9H2","pKa1",3.73,,"1% methanol","O",,"L45",,,"1,3-Indandione, 5,6,7,7a-tetrahydro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6061","O=C1C(c2ccccc2)C(=O)C2CCCCC12","InChI=1S/C15H16O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2","pKa1",4.02,,"1% methanol","O",,"L45",,,"1,3-Indandione, hexahydro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6062","CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O","InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3","pKa1",8.05,25,,"O5","Approximate","C70",,,"benzaldehyde, 3,5-di-tert-butyl-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant6063","CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O","InChI=1S/C15H22O3/c1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)","pKa1",10.8,25,,"O5","Approximate","C70",,,"benzoic acid, 3,5-di-tert-butyl-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant6064","Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1","InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3","pKa1",12.23,25,"Extrapolated value",,"Uncertain","C70",,,"phenol, 2,6-di-tert-butyl-4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant6065","CCCc1cc(CCC)c(O)c(CCC)c1","InChI=1S/C15H24O/c1-4-7-12-10-13(8-5-2)15(16)14(11-12)9-6-3/h10-11,16H,4-9H2,1-3H3","pKa1",11.59,20,,"O5","Approximate","D30",,,"phenol, 2,4,6-tripropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6066","COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1","InChI=1S/C15H24O2/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6/h8-9,16H,1-7H3","pKa1",12.15,25,"Extrapolated value",,"Uncertain","C70",,,"phenol, 2,6-di-tert-butyl-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant6067","O=C1c2ccccc2C(=O)C1c1ccccc1Cl","InChI=1S/C15H9ClO2/c16-12-8-4-3-7-11(12)13-14(17)9-5-1-2-6-10(9)15(13)18/h1-8,13H","pKa1",4.11,20,"1% methanol","O5","Approximate","L44","Values in mixed solvents are also given",,"1,3-Indandione, 2-(2-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6068","O=C1c2ccccc2C(=O)C1c1cccc(Cl)c1","InChI=1S/C15H9ClO2/c16-10-5-3-4-9(8-10)13-14(17)11-6-1-2-7-12(11)15(13)18/h1-8,13H","pKa1",3.51,20,"1% methanol","O5","Approximate","L44","Values in mixed solvents are also given",,"1,3-Indandione, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6069","O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1","InChI=1S/C15H9ClO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H","pKa1",3.72,20,"1% methanol","O5","Approximate","L44","Values in mixed solvents are also given",,"1,3-Indandione, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6069","O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1","InChI=1S/C15H9ClO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H","pKa1",4,18,"1% ethanol, mixed constant","O5 or E3d","Uncertain","W25",,,"1,3-Indandione, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","18+2","1% ethanol" +"serjeant6069","O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1","InChI=1S/C15H9ClO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H","pKa1",3.54,20,"1% ethanol, mixed constant","O5",,"S142",,,"1,3-Indandione, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant6070","O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1","InChI=1S/C15H9BrO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H","pKa1",3.54,20,,"O5",,"S142",,,"1,3-Indandione, 2-(4-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6071","O=C1c2ccccc2C(=O)C1c1ccc([N+](=O)[O-])cc1","InChI=1S/C15H9NO4/c17-14-11-3-1-2-4-12(11)15(18)13(14)9-5-7-10(8-6-9)16(19)20/h1-8,13H","pKa1",2.39,20,"1% methanol","O5","Approximate","L44","Values in mixed solvents are also given",,"1,3-Indandione, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6071","O=C1c2ccccc2C(=O)C1c1ccc([N+](=O)[O-])cc1","InChI=1S/C15H9NO4/c17-14-11-3-1-2-4-12(11)15(18)13(14)9-5-7-10(8-6-9)16(19)20/h1-8,13H","pKa1",2.39,,"1% methanol","E3bg","Uncertain","G46",,,"1,3-Indandione, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6073","O=C1c2ccccc2C(=O)C1c1ccc(S(=O)(=O)O)cc1","InChI=1S/C15H10O5S/c16-14-11-3-1-2-4-12(11)15(17)13(14)9-5-7-10(8-6-9)21(18,19)20/h1-8,13H,(H,18,19,20)","pKa2",3.7,20,"1% methanol","O5","Approximate","L44","Values in mixed solvents are also given",,"benzenesulfonic acid, 4-(1,3-dioxo-2-indanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6074","O=C1c2cccc(S(=O)(=O)O)c2C(=O)C1c1ccccc1","InChI=1S/C15H10O5S/c16-14-10-7-4-8-11(21(18,19)20)13(10)15(17)12(14)9-5-2-1-3-6-9/h1-8,12H,(H,18,19,20)","pKa2",3.49,,"1% methanol","O5",,"L46",,,"4-Indansulfonic acid, 1,3-dioxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6075","Oc1ccc(N=Nc2ccccn2)c2ccccc12","InChI=1S/C15H11N3O/c19-14-9-8-13(11-5-1-2-6-12(11)14)17-18-15-7-3-4-10-16-15/h1-10,19H","pKaH1",3,30,"I=0.1(NaClO4)","O5","Uncertain","B68",,,"1-Naphthol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,"p-PAN","serjeant",,"AH","30-36", +"serjeant6075","Oc1ccc(N=Nc2ccccn2)c2ccccc12","InChI=1S/C15H11N3O/c19-14-9-8-13(11-5-1-2-6-12(11)14)17-18-15-7-3-4-10-16-15/h1-10,19H","pKa1",9.1,30,"I=0.1(NaClO4)","O5","Uncertain","B68",,,"1-Naphthol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,"p-PAN","serjeant",,"A","30-36", +"serjeant6075","Oc1ccc(N=Nc2ccccn2)c2ccccc12","InChI=1S/C15H11N3O/c19-14-9-8-13(11-5-1-2-6-12(11)14)17-18-15-7-3-4-10-16-15/h1-10,19H","pKaH1",3.1,30,"I=0.1(NaClO4)","DIS","Very uncertain","B68",,,"1-Naphthol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,"p-PAN","serjeant",,"AH","30-36 (assumed)", +"serjeant6075","Oc1ccc(N=Nc2ccccn2)c2ccccc12","InChI=1S/C15H11N3O/c19-14-9-8-13(11-5-1-2-6-12(11)14)17-18-15-7-3-4-10-16-15/h1-10,19H","pKa1",9.5,30,"I=0.1(NaClO4)","DIS","Very uncertain","B68",,,"1-Naphthol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,"p-PAN","serjeant",,"A","30-36 (assumed)", +"serjeant6076","Oc1ccc2ccccc2c1N=Nc1ccccn1","InChI=1S/C15H11N3O/c19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14/h1-10,19H","pKaH1",2.9,30,"I=0.1(NaClO4)","DIS","Very uncertain","B67",,,"2-Naphthol, 1-(2-pyridylazo)-","['manual_inconsistent']",1,"o-PAN","serjeant",,"AH","30-36", +"serjeant6076","Oc1ccc2ccccc2c1N=Nc1ccccn1","InChI=1S/C15H11N3O/c19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14/h1-10,19H","pKa1",11.2,30,"I=0.1(NaClO4)","DIS","Very uncertain","B67",,,"2-Naphthol, 1-(2-pyridylazo)-","['manual_inconsistent']",1,"o-PAN","serjeant",,"A","30-36", +"serjeant6077","O=c1[nH]c(=O)n(-c2ccccc2)c(=O)n1-c1ccccc1","InChI=1S/C15H11N3O3/c19-13-16-14(20)18(12-9-5-2-6-10-12)15(21)17(13)11-7-3-1-4-8-11/h1-10H,(H,16,19,20)","pKa1",6.51,,"Conditions not stated",,"Uncertain","A73",,,"1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6078","O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1","InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)","pKa1",8.31,"not_stated","C=0.0001, 1% ethanol","O5","Uncertain","A8",,,"imidazolidine-2,4-dione, 5,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% ethanol" +"serjeant6079","O=C(CC(=O)c1cccc(S(=O)(=O)O)c1)c1ccccc1","InChI=1S/C15H12O5S/c16-14(11-5-2-1-3-6-11)10-15(17)12-7-4-8-13(9-12)21(18,19)20/h1-9H,10H2,(H,18,19,20)","pKa1",8.3,,"I=0.1(NaClO4)","E3b",,"T56",,,"benzenesulfonic acid, 3-(1,3-dioxo-3-phenyl)propyl-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant6080","O=C(CC(=O)c1ccc(S(=O)(=O)O)cc1)c1ccccc1","InChI=1S/C15H12O5S/c16-14(11-4-2-1-3-5-11)10-15(17)12-6-8-13(9-7-12)21(18,19)20/h1-9H,10H2,(H,18,19,20)","pKa1",8.27,,"I=0.1(NaClO4)","E3b",,"T56",,,"benzenesulfonic acid, 4-(1,3-dioxo-3-phenyl)propyl-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant6083","O=C(CC(=O)c1ccccc1)Nc1ccccc1","InChI=1S/C15H13NO2/c17-14(12-7-3-1-4-8-12)11-15(18)16-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)","pK(keto)",9.41,"not_stated","Mixed constants","O5","Uncertain","B82",,,"propanamide, 3-oxo-3,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6083","O=C(CC(=O)c1ccccc1)Nc1ccccc1","InChI=1S/C15H13NO2/c17-14(12-7-3-1-4-8-12)11-15(18)16-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)","pK(enol)",7.22,"not_stated","Mixed constants","O5","Uncertain","B82",,,"propanamide, 3-oxo-3,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6084","O=C(C=Cc1ccccc1)N(O)c1ccccc1","InChI=1S/C15H13NO2/c17-15(12-11-13-7-3-1-4-8-13)16(18)14-9-5-2-6-10-14/h1-12,18H","pKa1",8.64,30,"C=0.01, I=0.1(NaClO4), concentration constant","E3bg","Approximate","D62",,,"propenohydroxamic acid, 3,N-diphenyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant6084","O=C(C=Cc1ccccc1)N(O)c1ccccc1","InChI=1S/C15H13NO2/c17-15(12-11-13-7-3-1-4-8-13)16(18)14-9-5-2-6-10-14/h1-12,18H","pKa1",8.8,20,"I=0.1(NaClO4)","No details","Uncertain","Z8",,,"propenohydroxamic acid, 3,N-diphenyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant6084","O=C(C=Cc1ccccc1)N(O)c1ccccc1","InChI=1S/C15H13NO2/c17-15(12-11-13-7-3-1-4-8-13)16(18)14-9-5-2-6-10-14/h1-12,18H","pKa1",8.79,,"I=0.1 (KCl)","O",,"Z7",,,"propenohydroxamic acid, 3,N-diphenyl-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant6085","CC1(c2ccc3ccccc3c2)CC(=O)NC1=O","InChI=1S/C15H13NO2/c1-15(9-13(17)16-14(15)18)12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,9H2,1H3,(H,16,17,18)","pKa1",8.73,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29",,,"2,5-Pyrrolidinedione, 3-methyl-3-(2-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant6086","O=C1C2=C(CCCC2)C(=O)C1c1ccc([N+](=O)[O-])cc1","InChI=1S/C15H13NO4/c17-14-11-3-1-2-4-12(11)15(18)13(14)9-5-7-10(8-6-9)16(19)20/h5-8,13H,1-4H2","pKa1",7.9,"not_stated","1% methanol","E3bg","Uncertain","G46",,,"1,3-Indandione, 4,5,6,7-tetrahydro-2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6086","O=C1C2=C(CCCC2)C(=O)C1c1ccc([N+](=O)[O-])cc1","InChI=1S/C15H13NO4/c17-14-11-3-1-2-4-12(11)15(18)13(14)9-5-7-10(8-6-9)16(19)20/h5-8,13H,1-4H2","pKa1",7.9,,"1% methanol","O",,"L45",,,"1,3-Indandione, 4,5,6,7-tetrahydro-2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6087","Cc1ccccc1N(O)C(=O)Cc1ccccc1","InChI=1S/C15H15NO2/c1-12-7-5-6-10-14(12)16(18)15(17)11-13-8-3-2-4-9-13/h2-10,18H,11H2,1H3","pKa1",8.46,30,"C=0.001, I=0.1(NaClO4), concentration constant","E3bg","Approximate","D62",,,"acetohydroxamic acid, 2-phenyl-N-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6088","COc1ccc(C(=O)N(O)c2ccccc2C)cc1","InChI=1S/C15H15NO3/c1-11-5-3-4-6-14(11)16(18)15(17)12-7-9-13(19-2)10-8-12/h3-10,18H,1-2H3","pKa1",8.44,30,"C=0.01, I=0.1(NaClO4), concentration constant","E3bg","Approximate","D62",,,"benzohydroxamic acid, 4-methoxy-N-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6089","Cc1ccc(OS(=O)(=O)CS(=O)(=O)Oc2ccc(C)cc2)cc1","InChI=1S/C15H16O6S2/c1-12-3-7-14(8-4-12)20-22(16,17)11-23(18,19)21-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3","pKa1",7.84,"not_stated","Extrapolated from data in acetone/water mixtures","E3bg","Uncertain","W5",,,"bis(p-tolyl), methanedisulfonate-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant6090","CC(=O)NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1","InChI=1S/C15H17NO6/c1-10(17)16-14(12(18)7-8-13(19)20)15(21)22-9-11-5-3-2-4-6-11/h2-6,14H,7-9H2,1H3,(H,16,17)(H,19,20)","pKa1",4.35,22,,"E3bg","Uncertain","L7",,,"hexanoic acid, 5-acetylamino-6-benzyloxy-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6090","CC(=O)NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1","InChI=1S/C15H17NO6/c1-10(17)16-14(12(18)7-8-13(19)20)15(21)22-9-11-5-3-2-4-6-11/h2-6,14H,7-9H2,1H3,(H,16,17)(H,19,20)","pKa2",8.9,22,,"E3bg","Uncertain","L7",,,"hexanoic acid, 5-acetylamino-6-benzyloxy-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6091","CC1=Nc2nccnc2C(C2C(=O)CC(C)(C)CC2=O)N1","InChI=1S/C15H18N4O2/c1-8-18-12(13-14(19-8)17-5-4-16-13)11-9(20)6-15(2,3)7-10(11)21/h4-5,11-12H,6-7H2,1-3H3,(H,17,18,19)","pKa1",3.59,20,"C=0.000054","O5","Approximate","A32",,,"1,3-Cyclohexanedione, 2-(3,4-dihydro-2-methylpteridin-4-yl)-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6091","CC1=Nc2nccnc2C(C2C(=O)CC(C)(C)CC2=O)N1","InChI=1S/C15H18N4O2/c1-8-18-12(13-14(19-8)17-5-4-16-13)11-9(20)6-15(2,3)7-10(11)21/h4-5,11-12H,6-7H2,1-3H3,(H,17,18,19)","pKa2",8.51,20,"C=0.000054","O5","Approximate","A32",,,"1,3-Cyclohexanedione, 2-(3,4-dihydro-2-methylpteridin-4-yl)-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6092","CCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O","InChI=1S/C15H18N2O3/c1-2-3-9-15(10-11-7-5-4-6-8-11)12(18)16-14(20)17-13(15)19/h4-8H,2-3,9-10H2,1H3,(H2,16,17,18,19,20)","pKa1",7.91,25,,"E3ag","Approximate","K53",,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-benzyl-5-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6093","O=C(NCC(=O)C1(C(=O)O)CCCCN1)c1ccccc1","InChI=1S/C15H18N2O4/c18-12(15(14(20)21)8-4-5-9-17-15)10-16-13(19)11-6-2-1-3-7-11/h1-3,6-7,17H,4-5,8-10H2,(H,16,19)(H,20,21)","pK(COOH)",3.5,"not_stated","I=0.1(KCl)","E3bg","Uncertain","W13",,,"2-Piperidinecarboxylic acid, 1-benzoylaminoacetyl-","['manual_no_smiles']",1,,"serjeant",,"other",, +"serjeant6094","O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O","InChI=1S/C15H20N2O6/c18-13(19)9-16(8-12-4-2-1-3-5-12)6-7-17(10-14(20)21)11-15(22)23/h1-5H,6-11H2,(H,18,19)(H,20,21)(H,22,23)","pKaH1",1.9,24.2,"C=0.002","E3bg","Uncertain","B149",,,"3,6-Diazaoctanedioic acid, 3-benzyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N-benzyl-N,N',N'-triacetic acid","serjeant",,"AH",, +"serjeant6094","O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O","InChI=1S/C15H20N2O6/c18-13(19)9-16(8-12-4-2-1-3-5-12)6-7-17(10-14(20)21)11-15(22)23/h1-5H,6-11H2,(H,18,19)(H,20,21)(H,22,23)","pKa1",5.1,24.2,"C=0.002","E3bg","Approximate","B149",,,"3,6-Diazaoctanedioic acid, 3-benzyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N-benzyl-N,N',N'-triacetic acid","serjeant",,"A","24.2 (assumed)", +"serjeant6094","O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O","InChI=1S/C15H20N2O6/c18-13(19)9-16(8-12-4-2-1-3-5-12)6-7-17(10-14(20)21)11-15(22)23/h1-5H,6-11H2,(H,18,19)(H,20,21)(H,22,23)","pKa2",9.84,24.2,"C=0.002","E3bg","Approximate","B149",,,"3,6-Diazaoctanedioic acid, 3-benzyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N-benzyl-N,N',N'-triacetic acid","serjeant",,"A","24.2 (assumed)", +"serjeant6095","CC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1O","InChI=1S/C15H21NO/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,17H,1-6H3","pKa1",8.7,25,,"O5","Approximate","C70",,,"benzenecarbonitrile, 3,5-di-tert-butyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6096","CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1","pKa1",3.76,22,,"E3bg","Approximate","M53",,,"adenosine, N(6)-(3-methyl-2-butenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6097","CCC=CC(C(=O)O)=C(C)C1CNC(C(=O)O)C1CC(=O)O","InChI=1S/C15H21NO6/c1-3-4-5-9(14(19)20)8(2)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)","pKaH1",2.2,,"Conditions not stated",,"Uncertain","D3",,,"hepta-2,4-diene-3-carboxylic acid, 2-(5-carboxy-4-carboxymethyl-3-pyrrolidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant6097","CCC=CC(C(=O)O)=C(C)C1CNC(C(=O)O)C1CC(=O)O","InChI=1S/C15H21NO6/c1-3-4-5-9(14(19)20)8(2)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)","pKa1",3.72,,"Conditions not stated",,"Uncertain","D3",,,"hepta-2,4-diene-3-carboxylic acid, 2-(5-carboxy-4-carboxymethyl-3-pyrrolidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6097","CCC=CC(C(=O)O)=C(C)C1CNC(C(=O)O)C1CC(=O)O","InChI=1S/C15H21NO6/c1-3-4-5-9(14(19)20)8(2)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)","pKa2",4.93,,"Conditions not stated",,"Uncertain","D3",,,"hepta-2,4-diene-3-carboxylic acid, 2-(5-carboxy-4-carboxymethyl-3-pyrrolidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6097","CCC=CC(C(=O)O)=C(C)C1CNC(C(=O)O)C1CC(=O)O","InChI=1S/C15H21NO6/c1-3-4-5-9(14(19)20)8(2)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)","pKa3",9.82,,"Conditions not stated",,"Uncertain","D3",,,"hepta-2,4-diene-3-carboxylic acid, 2-(5-carboxy-4-carboxymethyl-3-pyrrolidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6098","CC(C)(C)c1cc(C(N)=O)cc(C(C)(C)C)c1O","InChI=1S/C15H23NO2/c1-14(2,3)10-7-9(13(16)18)8-11(12(10)17)15(4,5)6/h7-8,17H,1-6H3,(H2,16,18)","pKa1",9.53,25,,"O5","Approximate","C70",,,"benzenecarboxamide, 3,5-di-tert-butyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6099","C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1","InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1","pKa1",11.2,,"Conditions not stated","E3bg","Uncertain","K46",,,"2,6-Piperidinedione, 4-[2-(3,5-dimethyl-2-oxocyclohex-1-yl)-2-hydroxy]ethyl-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,"Actidione","serjeant",,"A",, +"serjeant6101","CCCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O","InChI=1S/C15H24N2O6/c1-2-3-4-5-6-9-7-17(15(22)16-13(9)21)14-12(20)11(19)10(8-18)23-14/h7,10-12,14,18-20H,2-6,8H2,1H3,(H,16,21,22)/t10-,11-,12-,14-/m1/s1","pKa1",9.76,20,,"O5","Uncertain","S138",,,"uridine, 5-hexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6104","O=C1C(Cl)=CC(=Nc2ccc(O)c3ncccc23)C=C1Cl","InChI=1S/C15H8Cl2N2O2/c16-10-6-8(7-11(17)15(10)21)19-12-3-4-13(20)14-9(12)2-1-5-18-14/h1-7,20H","pKa1",5.9,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(8-hydroxyquinolin-5-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant6105","O=C1C(Br)=CC(=Nc2ccc(O)c3ncccc23)C=C1Br","InChI=1S/C15H8Br2N2O2/c16-10-6-8(7-11(17)15(10)21)19-12-3-4-13(20)14-9(12)2-1-5-18-14/h1-7,20H","pKa1",6,"not_stated","C=0.00004, 2% dioxane, mixed constant +Determination made on hydrolysed acetate","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(8-hydroxyquinolin-5-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant6106","O=C(O)C=Cc1cc(N=C2C=C(Cl)C(=O)C(Cl)=C2)ccc1O","InChI=1S/C15H9Cl2NO4/c16-11-6-10(7-12(17)15(11)22)18-9-2-3-13(19)8(5-9)1-4-14(20)21/h1-7,19H,(H,20,21)","pKa1",5.6,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"propenoic acid, 3-(5-(3,5-dichloro-4-oxo-2,5-cyclohexadien-1-ylidene)amino-2-hydroxy)phenyl-","['manual_no_smiles']",1,,"serjeant",,"A",,"2% dioxane" +"serjeant6107","O=C(O)C=Cc1cc(N=C2C=C(Br)C(=O)C(Br)=C2)ccc1O","InChI=1S/C15H9Br2NO4/c16-11-6-10(7-12(17)15(11)22)18-9-2-3-13(19)8(5-9)1-4-14(20)21/h1-7,19H,(H,20,21)","pKa1",5.7,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"propenoic acid, 3-(5-(3,5-dibromo-4-oxo-2,5-cyclohexadien-1-ylidene)amino-2-hydroxy)phenyl-","['manual_no_smiles']",1,,"serjeant",,"A",,"2% dioxane" +"serjeant6108","Oc1ccc(N=Nc2nc(-c3ccccc3)cs2)c(O)c1","InChI=1S/C15H11N3O2S/c19-11-6-7-12(14(20)8-11)17-18-15-16-13(9-21-15)10-4-2-1-3-5-10/h1-9,19-20H","pKa2",6.3,,,"O",,"M83",,,"1,3-Benzenediol, 4-(4-phenyl-1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6108","Oc1ccc(N=Nc2nc(-c3ccccc3)cs2)c(O)c1","InChI=1S/C15H11N3O2S/c19-11-6-7-12(14(20)8-11)17-18-15-16-13(9-21-15)10-4-2-1-3-5-10/h1-9,19-20H","pKa3",9.6,,,"O",,"M83",,,"1,3-Benzenediol, 4-(4-phenyl-1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6109","NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1","InChI=1S/C15H12N4O3S/c16-23(21,22)11-5-3-10(4-6-11)18-19-13-7-8-14(20)15-12(13)2-1-9-17-15/h1-9,20H,(H2,16,21,22)","pKa1",9.5,,,"O",,"K60a",,,"benzenesulfonamide, 4-(8-hydroxyquinolin-5-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6110","C(=Cc1[nH+]ccc2ccsc12)c1ccccc1.[Cl-]","InChI=1S/C15H11NS.ClH/c1-2-4-12(5-3-1)6-7-14-15-13(8-10-16-14)9-11-17-15;/h1-11H;1H","pKa1",2.8,20,,"E3bg","Uncertain","D51",,,"thieno[2,3-c]pyridinium chloride, 7-styryl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6113","CC(=O)N(c1c(C)cccc1C)[NH+]1CC[NH+](C)CC1.[Cl-].[Cl-]","InChI=1S/C15H23N3O.2ClH/c1-12-6-5-7-13(2)15(12)18(14(3)19)17-10-8-16(4)9-11-17;;/h5-7H,8-11H2,1-4H3;2*1H","pKa1",3.8,25,,"E3bg","Uncertain","F35a",,,"piperazinediium dichloride, 1-(N-acetyl-2,6-dimethylanilino)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6113","CC(=O)N(c1c(C)cccc1C)[NH+]1CC[NH+](C)CC1.[Cl-].[Cl-]","InChI=1S/C15H23N3O.2ClH/c1-12-6-5-7-13(2)15(12)18(14(3)19)17-10-8-16(4)9-11-17;;/h5-7H,8-11H2,1-4H3;2*1H","pKa2",9,25,,"E3bg","Uncertain","F35a",,,"piperazinediium dichloride, 1-(N-acetyl-2,6-dimethylanilino)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6114","CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]","InChI=1S/C15H29NO4.ClH/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4;/h13H,5-12H2,1-4H3;1H","pKa1",3.6,25,"C=0.01, c.m.c.=0.1","E3bg","Approximate","Y5",,,"N,N,N-Trimethyl 3-carboxy-2-octanoyloxypropylammonium chloride","['manual_inconsistent']",1,"Butanoic acid, 3-octanoyloxy-4-trimethylammonio-, chloride","serjeant",,"A",, +"serjeant6115","CCCCCCCCCC[N+](C)(C)C(C)C(=O)O.[Br-]","InChI=1S/C15H31NO2.BrH/c1-5-6-7-8-9-10-11-12-13-16(3,4)14(2)15(17)18;/h14H,5-13H2,1-4H3;1H","pKa1",1.75,25,"C=0.002, I=0.1(NaCl-HCl) +c.m.c.=0.01","ROT","Approximate","B99",,,"N-Decyl-N,N-dimethyl-N-(1-carboxyethyl)ammonium bromide","['OPSIN_name1', 'chemaxon_name1']",2,"Propanoic acid, 2-(N-decyl-N,N-dimethyl)ammonio-, bromide","serjeant",,"A",, +"serjeant6116","O=C(c1ccccc1)C1C(=O)c2ccccc2C1=O","InChI=1S/C16H10O3/c17-14(10-6-2-1-3-7-10)13-15(18)11-8-4-5-9-12(11)16(13)19/h1-9,13H","pKa1",2.78,,,"O",,"T68",,,"1,3-Indandione, 2-benzoyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant6117","O=C1c2ccccc2C(=O)C1Cc1ccccc1","InChI=1S/C16H12O2/c17-15-12-8-4-5-9-13(12)16(18)14(15)10-11-6-2-1-3-7-11/h1-9,14H,10H2","pKa1",5.73,"not_stated","C=0.0001, 1% methanol","O5","Uncertain","S118",,,"1,3-Indandione, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6118","Oc1ccccc1-c1cc2ccccc2cc1O","InChI=1S/C16H12O2/c17-15-8-4-3-7-13(15)14-9-11-5-1-2-6-12(11)10-16(14)18/h1-10,17-18H","pKa1",7.55,20,"C=0.0001, mixed constants","O5","Approximate","M128",,,"2-Naphthol, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6118","Oc1ccccc1-c1cc2ccccc2cc1O","InChI=1S/C16H12O2/c17-15-8-4-3-7-13(15)14-9-11-5-1-2-6-12(11)10-16(14)18/h1-10,17-18H","pKa2",">13",20,"C=0.0001, mixed constants","O5","Uncertain","M128",,,"2-Naphthol, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20 (assumed)", +"serjeant6119","COc1ccccc1C1C(=O)c2ccccc2C1=O","InChI=1S/C16H12O3/c1-19-13-9-5-4-8-12(13)14-15(17)10-6-2-3-7-11(10)16(14)18/h2-9,14H,1H3","pKa1",5.61,20,"1% methanol","O5","Approximate","L44","Values in mixed solvents are also given",,"1,3-Indandione, 2-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6120","COc1cccc(C2C(=O)c3ccccc3C2=O)c1","InChI=1S/C16H12O3/c1-19-11-6-4-5-10(9-11)14-15(17)12-7-2-3-8-13(12)16(14)18/h2-9,14H,1H3","pKa1",3.98,20,"1% methanol","O5","Approximate","L44","Values in mixed solvents are also given",,"1,3-Indandione, 2-(3-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6121","COc1ccc(C2C(=O)c3ccccc3C2=O)cc1","InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3","pKa1",4.25,20,"1% methanol","O5","Approximate","L44","Values in mixed solvents are also given",,"1,3-Indandione, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6121","COc1ccc(C2C(=O)c3ccccc3C2=O)cc1","InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3","pKa1",4.21,"not_stated","1% methanol","E3bg","Uncertain","G46",,,"1,3-Indandione, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6121","COc1ccc(C2C(=O)c3ccccc3C2=O)cc1","InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3","pKa1",4.09,20,"1% methanol","O5",,"S142",,,"1,3-Indandione, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6122","O=C(O)C(O)C(C(=O)O)(c1ccccc1)c1ccccc1","InChI=1S/C16H14O5/c17-13(14(18)19)16(15(20)21,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13,17H,(H,18,19)(H,20,21)","pKa1",2.22,20,"Mixed constants","E3bg","Uncertain","S7",,,"butanedioic acid, 2-hydroxy-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6122","O=C(O)C(O)C(C(=O)O)(c1ccccc1)c1ccccc1","InChI=1S/C16H14O5/c17-13(14(18)19)16(15(20)21,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13,17H,(H,18,19)(H,20,21)","pKa2",6.35,20,"Mixed constants","E3bg","Uncertain","S7",,,"butanedioic acid, 2-hydroxy-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6123","CCCc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12","InChI=1S/C16H14O5/c1-2-3-8-9-4-11(17)13(19)6-15(9)21-16-7-14(20)12(18)5-10(8)16/h4-7,17-19H,2-3H2,1H3","pKa1",3.27,"not_stated","10% ethanol +pk1 (protonated species)","O",,"N23",,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"10% ethanol" +"serjeant6123","CCCc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12","InChI=1S/C16H14O5/c1-2-3-8-9-4-11(17)13(19)6-15(9)21-16-7-14(20)12(18)5-10(8)16/h4-7,17-19H,2-3H2,1H3","pKa2",6.17,"not_stated","10% ethanol +pk1 (protonated species)","O",,"N23",,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"10% ethanol" +"serjeant6123","CCCc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12","InChI=1S/C16H14O5/c1-2-3-8-9-4-11(17)13(19)6-15(9)21-16-7-14(20)12(18)5-10(8)16/h4-7,17-19H,2-3H2,1H3","pKa3",10.47,"not_stated","10% ethanol +pk1 (protonated species)","O",,"N23",,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"10% ethanol" +"serjeant6123","CCCc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12","InChI=1S/C16H14O5/c1-2-3-8-9-4-11(17)13(19)6-15(9)21-16-7-14(20)12(18)5-10(8)16/h4-7,17-19H,2-3H2,1H3","pKa4",11.6,"not_stated","10% ethanol +pk1 (protonated species)","O",,"N23",,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"10% ethanol" +"serjeant6124","CC(C)CCCC(=O)C1C(=O)c2ccccc2C1=O","InChI=1S/C16H18O3/c1-10(2)6-5-9-13(17)14-15(18)11-7-3-4-8-12(11)16(14)19/h3-4,7-8,10,14H,5-6,9H2,1-2H3","pKa1",3.5,18,"1% ethanol, mixed constant","O5 or E3d","Uncertain","W25",,,"1,3-Indandione, 2-isoheptanoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","18+2","1% ethanol" +"serjeant6125","C#CC#CC=C=CC(CCC(=O)O)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O","InChI=1S/C16H18O6/c1-2-3-4-5-6-7-11(8-9-13(18)19)16-15(21)14(20)12(17)10-22-16/h1,5,7,11-12,14-17,20-21H,8-10H2,(H,18,19)/t6?,11?,12-,14+,15-,16+/m1/s1","pKa1",4.4,,"Conditions not stated","O5(?)","Uncertain","B169d",,,"undeca-5,6-dien-8,10-diynoic acid, 4-(β-D-xylopyranosyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6126","O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O","InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1","pKa1",3.59,25,"C=0.0025","E3bg","Approximate","T39",,,"cyclohexanecarboxylic acid, 3-(3',4'-dihydroxycinnamoyl)oxy-1,4,5-trihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Chlorogenic acid","serjeant",,"A",, +"serjeant6126","O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O","InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1","pKa2",8.59,25,"C=0.0025","E3bg","Approximate","T39",,,"cyclohexanecarboxylic acid, 3-(3',4'-dihydroxycinnamoyl)oxy-1,4,5-trihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Chlorogenic acid","serjeant",,"A",, +"serjeant6126","O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O","InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1","pKa1",3.5,25,"I=0.05(KNO3)","E3bg","Approximate","T39",,,"cyclohexanecarboxylic acid, 3-(3',4'-dihydroxycinnamoyl)oxy-1,4,5-trihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Chlorogenic acid","serjeant",,"A","25 (assumed)", +"serjeant6126","O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O","InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1","pKa2",8.35,25,"I=0.05(KNO3)","E3bg","Approximate","T39",,,"cyclohexanecarboxylic acid, 3-(3',4'-dihydroxycinnamoyl)oxy-1,4,5-trihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"Chlorogenic acid","serjeant",,"A","25 (assumed)", +"serjeant6127","CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1","InChI=1S/C16H24O2/c1-10(17)11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7/h8-9,18H,1-7H3","pKa1",8.68,25,,"O5","Approximate","C70",,,"acetophenone, 3,5-di-tert-butyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant6129","O=C1C=CC(=Nc2ccc(O)c3ccccc23)C=C1","InChI=1S/C16H11NO2/c18-12-7-5-11(6-8-12)17-15-9-10-16(19)14-4-2-1-3-13(14)15/h1-10,19H","pKa1",9.1,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 4-(4-hydroxynaphth-1-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant6130","O=C1CC2(C(=O)N1)c1ccccc1-c1ccccc12","InChI=1S/C16H11NO2/c18-14-9-16(15(19)17-14)12-7-3-1-5-10(12)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18,19)","pK(NH)",7.72,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29",,,"Spiro[fluorene-9,3'-pyrrolidine]-2',5'-dione","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,"serjeant",,"other",,"4% ethanol" +"serjeant6131","O=C1c2ccccc2C(=O)C1Cc1ccc(Cl)cc1","InChI=1S/C16H11ClO2/c17-11-7-5-10(6-8-11)9-14-15(18)12-3-1-2-4-13(12)16(14)19/h1-8,14H,9H2","pKa1",5.79,"not_stated","C=0.0001, 1% methanol","O5","Uncertain","S118",,,"1,3-Indandione, 2-(4-chlorobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6132","O=C1c2ccccc2C(=O)C1Cc1ccc(Br)cc1","InChI=1S/C16H11BrO2/c17-11-7-5-10(6-8-11)9-14-15(18)12-3-1-2-4-13(12)16(14)19/h1-8,14H,9H2","pKa1",5.71,"not_stated","C=0.0001, 1% methanol","O5","Uncertain","S118",,,"1,3-Indandione, 2-(4-bromobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6133","O=C1c2ccccc2C(=O)C1Cc1ccc(I)cc1","InChI=1S/C16H11IO2/c17-11-7-5-10(6-8-11)9-14-15(18)12-3-1-2-4-13(12)16(14)19/h1-8,14H,9H2","pKa1",5.9,"not_stated","C=0.0001, 1% methanol","O5","Uncertain","S118",,,"1,3-Indandione, 2-(4-iodobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6134","O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C1=O","InChI=1S/C16H11NO3/c18-13-14(19)17-15(20)16(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,17,19,20)","pKa1",5.5,20,"Mixed constant","E3bg","Uncertain","H17",,,"2,3,5-Pyrrolidinetrione, 4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6135","O=C1c2ccccc2C(=O)C1Cc1ccc([N+](=O)[O-])cc1","InChI=1S/C16H11NO4/c18-15-12-3-1-2-4-13(12)16(19)14(15)9-10-5-7-11(8-6-10)17(20)21/h1-8,14H,9H2","pKa1",5.06,"not_stated","C=0.0001, 1% methanol","O5","Uncertain","S118",,,"1,3-Indandione, 2-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6136","Oc1ccccc1N=Nc1c(O)ccc2ccccc12","InChI=1S/C16H12N2O2/c19-14-8-4-3-7-13(14)17-18-16-12-6-2-1-5-11(12)9-10-15(16)20/h1-10,19-20H","pKa1",7.7,"not_stated","I=0.1 (KCl)","O5","Uncertain","D37",,,"2-Naphthol, 1-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6136","Oc1ccccc1N=Nc1c(O)ccc2ccccc12","InChI=1S/C16H12N2O2/c19-14-8-4-3-7-13(14)17-18-16-12-6-2-1-5-11(12)9-10-15(16)20/h1-10,19-20H","pKa2",12.4,"not_stated","I=0.1 (KCl)","O5","Uncertain","D37",,,"2-Naphthol, 1-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6137","CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C#N","InChI=1S/C16H12N2O2/c1-16(13(9-17)14(19)18-15(16)20)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13H,1H3,(H,18,19,20)","pKa1",6.2,20,"C=0.0001-0.001, 4% ethanol","E3bg","Uncertain","F27, F29",,,"3-Pyrrolidinecarbonitrile, 4-methyl-4-(1-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant6138","CC1(c2ccc3ccccc3c2)C(=O)NC(=O)C1C#N","InChI=1S/C16H12N2O2/c1-16(13(9-17)14(19)18-15(16)20)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13H,1H3,(H,18,19,20)","pKa1",6.25,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29",,,"3-Pyrrolidinecarbonitrile, 4-methyl-4-(2-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant6139","O=C1CC(c2ccccc2)(c2ccccc2)C(=O)N1","InChI=1S/C16H13NO2/c18-14-11-16(15(19)17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,18,19)","pKa1",8.25,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29, F27",,,"2,5-Pyrrolidinedione, 3,3-diphenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"4% ethanol" +"serjeant6140","O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C1O","InChI=1S/C16H13NO3/c18-13-14(19)17-15(20)16(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13,18H,(H,17,19,20)","pKa1",7.65,20,"Mixed constant","E3bg","Uncertain","S7",,,"2,5-Pyrrolidinedione, 3-hydroxy-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Malic acid imide, α,α-diphenyl","serjeant",,"A",, +"serjeant6141","CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C(=O)O","InChI=1S/C16H13NO4/c1-16(12(14(19)20)13(18)17-15(16)21)11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,1H3,(H,19,20)(H,17,18,21)","pK(COOH)",2.94,20,"C=0.0001-0.001, 4% ethanol, mixed constants","E3bg","Uncertain","F29,F27",,,"3-Pyrrolidinecarboxylic acid, 4-methyl-4-(1-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",,"4% ethanol" +"serjeant6141","CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C(=O)O","InChI=1S/C16H13NO4/c1-16(12(14(19)20)13(18)17-15(16)21)11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,1H3,(H,19,20)(H,17,18,21)","pK(NH)",8.93,20,"C=0.0001-0.001, 4% ethanol, mixed constants","E3bg","Uncertain","F29,F27",,,"3-Pyrrolidinecarboxylic acid, 4-methyl-4-(1-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",,"4% ethanol" +"serjeant6142","CC1=NN(c2ccccc2)C(=O)C1=NNc1ccccc1","InChI=1S/C16H14N4O/c1-12-15(18-17-13-8-4-2-5-9-13)16(21)20(19-12)14-10-6-3-7-11-14/h2-11,17H,1H3","pKa1",8.9,20,"C=0.000002","O5","Uncertain","L16",,,"2-Pyrazolin-5-one, 3-methyl-1-phenyl-4-phenylhydrazono-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6143","CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C(N)=O","InChI=1S/C16H14N2O3/c1-16(12(13(17)19)14(20)18-15(16)21)11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,1H3,(H2,17,19)(H,18,20,21)","pKa1",7.6,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29,F27",,,"3-Pyrrolidinecarboxamide, 4-methyl-4-(1-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant6144","CC1(c2ccc3ccccc3c2)C(=O)NC(=O)C1C(N)=O","InChI=1S/C16H14N2O3/c1-16(12(13(17)19)14(20)18-15(16)21)11-7-6-9-4-2-3-5-10(9)8-11/h2-8,12H,1H3,(H2,17,19)(H,18,20,21)","pKa1",7.7,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29",,,"3-Pyrrolidinecarboxamide, 4-methyl-4-(2-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant6145","O=C(O)C(SC(C(=O)O)c1ccccc1)c1ccccc1","InChI=1S/C16H14O4S/c17-15(18)13(11-7-3-1-4-8-11)21-14(16(19)20)12-9-5-2-6-10-12/h1-10,13-14H,(H,17,18)(H,19,20)","pKa1",2.61,25,"C<0.001","E3bg","Approximate","S93",,,"3-Thiapentanedioic acid, 2,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.5", +"serjeant6145","O=C(O)C(SC(C(=O)O)c1ccccc1)c1ccccc1","InChI=1S/C16H14O4S/c17-15(18)13(11-7-3-1-4-8-11)21-14(16(19)20)12-9-5-2-6-10-12/h1-10,13-14H,(H,17,18)(H,19,20)","pKa2",4.22,25,"C<0.001","E3bg","Approximate","S93",,,"3-Thiapentanedioic acid, 2,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.5", +"serjeant6146","CCOC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1","InChI=1S/C16H14N2O5/c1-2-23-16(22)10-3-5-11(6-4-10)17-18-12-7-8-14(19)13(9-12)15(20)21/h3-9,19H,2H2,1H3,(H,20,21)","pKa2",11.19,,,"O5",,"M108",,,"benzoic acid, 5-(4-ethoxycarbonylphenylazo)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6147","CC(=O)C(C(=O)Nc1ccccc1)c1ccccc1","InChI=1S/C16H15NO2/c1-12(18)15(13-8-4-2-5-9-13)16(19)17-14-10-6-3-7-11-14/h2-11,15H,1H3,(H,17,19)","pKa1",10,22,"5% v/v ethanol; mixed constant","O5/E3bg","Uncertain","H38",,,"butanamide, 3-oxo-2,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"v/v ethanol;" +"serjeant6148","CCOC(=O)c1ccc(C(=O)N(O)c2ccccc2)cc1","InChI=1S/C16H15NO4/c1-2-21-16(19)13-10-8-12(9-11-13)15(18)17(20)14-6-4-3-5-7-14/h3-11,20H,2H2,1H3","pKa1",8,20,"C=0.001, I=0.1(KCl)","E3bg","Approximate","F28",,,"Ethyl 4-(N-hydroxy-N-phenyl)carbamoylbenzoate","['chemaxon_nickname1', 'manual_only_one']",2,"Benzohydroxamic acid, 4-ethoxycarbonyl-N-phenyl","serjeant",,"A",, +"serjeant6149","O=C(O)CN(CC(=O)O)c1c(O)c(C(=O)O)cc2ccccc12","InChI=1S/C15H13NO7/c17-11(18)6-16(7-12(19)20)13-9-4-2-1-3-8(9)5-10(14(13)21)15(22)23/h1-5,21H,6-7H2,(H,17,18)(H,19,20)(H,22,23)","pKaH1",0.7,"not_stated",,"O5","Uncertain","B168",,,"iminodiacetic acid, N-(3-carboxy-2-hydroxynaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant6149","O=C(O)CN(CC(=O)O)c1c(O)c(C(=O)O)cc2ccccc12","InChI=1S/C15H13NO7/c17-11(18)6-16(7-12(19)20)13-9-4-2-1-3-8(9)5-10(14(13)21)15(22)23/h1-5,21H,6-7H2,(H,17,18)(H,19,20)(H,22,23)","pKa1",2.7,"not_stated",,"O5","Uncertain","B168",,,"iminodiacetic acid, N-(3-carboxy-2-hydroxynaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6149","O=C(O)CN(CC(=O)O)c1c(O)c(C(=O)O)cc2ccccc12","InChI=1S/C15H13NO7/c17-11(18)6-16(7-12(19)20)13-9-4-2-1-3-8(9)5-10(14(13)21)15(22)23/h1-5,21H,6-7H2,(H,17,18)(H,19,20)(H,22,23)","pKa2",8.5,"not_stated",,"O5","Uncertain","B168",,,"iminodiacetic acid, N-(3-carboxy-2-hydroxynaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6149","O=C(O)CN(CC(=O)O)c1c(O)c(C(=O)O)cc2ccccc12","InChI=1S/C15H13NO7/c17-11(18)6-16(7-12(19)20)13-9-4-2-1-3-8(9)5-10(14(13)21)15(22)23/h1-5,21H,6-7H2,(H,17,18)(H,19,20)(H,22,23)","pKa3",9.7,"not_stated",,"O5","Uncertain","B168",,,"iminodiacetic acid, N-(3-carboxy-2-hydroxynaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6149","O=C(O)CN(CC(=O)O)c1c(O)c(C(=O)O)cc2ccccc12","InChI=1S/C15H13NO7/c17-11(18)6-16(7-12(19)20)13-9-4-2-1-3-8(9)5-10(14(13)21)15(22)23/h1-5,21H,6-7H2,(H,17,18)(H,19,20)(H,22,23)","pKa4",13.8,"not_stated",,"O5","Uncertain","B168",,,"iminodiacetic acid, N-(3-carboxy-2-hydroxynaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6151","Cc1ccccc1C(c1ccccc1C)C([N+](=O)[O-])[N+](=O)[O-]","InChI=1S/C16H16N2O4/c1-11-7-3-5-9-13(11)15(16(17(19)20)18(21)22)14-10-6-4-8-12(14)2/h3-10,15-16H,1-2H3","pKa1",5.8,20,,"O5","Approximate","T58a",,,"ethane, 1,1-bis(o-tolyl)-2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6152","CCOC(=O)[C-](C(=O)OCC)c1[nH+]ccc2ccccc12","InChI=1S/C16H16NO4/c1-3-20-15(18)13(16(19)21-4-2)14-12-8-6-5-7-11(12)9-10-17-14/h5-10H,3-4H2,1-2H3/q-1/p+1","pKa1",5.5,"not_stated",,"O5","Uncertain","N31","Values in mixed solvents are also given",,"Bis(ethoxycarbonyl)isoquinoliniomethanide","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant6153","CCOC(=O)[C-](C(=O)OCC)[n+]1cccc2ccccc21","InChI=1S/C16H17NO4/c1-3-20-15(18)14(16(19)21-4-2)17-11-7-9-12-8-5-6-10-13(12)17/h5-11H,3-4H2,1-2H3","pKa1",5.03,"not_stated",,"O5","Uncertain","N31","Values in mixed solvents are also given",,"Bis(ethoxycarbonyl)quinoliniomethanide","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant6157","CN(C)Cc1c(O)c(O)c(CN(C)C)c2ccccc12","InChI=1S/C16H22N2O2/c1-17(2)9-13-11-7-5-6-8-12(11)14(10-18(3)4)16(20)15(13)19/h5-8,19-20H,9-10H2,1-4H3","pKaH1",5.07,31.5,"I=0.2(KCl), mixed constants","E3bg","Approximate","S33",,,"2,3-Naphthalenediol, 1,4-bis(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant6157","CN(C)Cc1c(O)c(O)c(CN(C)C)c2ccccc12","InChI=1S/C16H22N2O2/c1-17(2)9-13-11-7-5-6-8-12(11)14(10-18(3)4)16(20)15(13)19/h5-8,19-20H,9-10H2,1-4H3","pKa1",9.7,31.5,"I=0.2(KCl), mixed constants","E3bg","Uncertain","S33",,,"2,3-Naphthalenediol, 1,4-bis(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","31.5 (assumed)", +"serjeant6161","CN(C)Cc1cc(C(C)(C)C)cc(CN(C)C)c1O","InChI=1S/C16H28N2O/c1-16(2,3)14-8-12(10-17(4)5)15(19)13(9-14)11-18(6)7/h8-9,19H,10-11H2,1-7H3","pKa1",6.3,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"phenol, 2,6-bis(dimethylaminomethyl)-4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6162","O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)","pKaH2",2,20,"I=0.1(KNO3)","E3bg","Uncertain","A54","Thermodynamic quantities are also given",,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"(Octamethylenedinitrilo)tetraacetic acid","serjeant",,"AH",, +"serjeant6162","O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)","pKaH1",2.75,20,"I=0.1(KNO3)","E3bg","Uncertain","A54","Thermodynamic quantities are also given",,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"(Octamethylenedinitrilo)tetraacetic acid","serjeant",,"AH",, +"serjeant6162","O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)","pKa1",9.91,20,"I=0.1(KNO3)","E3bg","Approximate","A54","Thermodynamic quantities are also given",,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"(Octamethylenedinitrilo)tetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant6162","O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)","pKa2",10.77,20,"I=0.1(KNO3)","E3bg","Approximate","A54","Thermodynamic quantities are also given",,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"(Octamethylenedinitrilo)tetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant6162","O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)","pKaH2",2,20,"I=0.1(KCl), concentration constants","E3bg","Uncertain","S50",,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"(Octamethylenedinitrilo)tetraacetic acid","serjeant",,"AH",, +"serjeant6162","O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)","pKaH1",2.75,20,"I=0.1(KCl), concentration constants","E3bg","Uncertain","S50",,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"(Octamethylenedinitrilo)tetraacetic acid","serjeant",,"AH",, +"serjeant6162","O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)","pKa1",9.94,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","S50",,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"(Octamethylenedinitrilo)tetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant6162","O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)","pKa2",10.75,20,"I=0.1(KCl), concentration constants","E3bg","Approximate","S50",,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"(Octamethylenedinitrilo)tetraacetic acid","serjeant",,"A","20 (assumed)", +"serjeant6164","CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C16H30N2O6/c1-2-3-4-5-6-7-8-17(11-14(19)20)9-10-18(12-15(21)22)13-16(23)24/h2-13H2,1H3,(H,19,20)(H,21,22)(H,23,24)","pKaH1",1.9,24.2,"C=0.002","E3bg","Uncertain","B149",,,"3,6-Diazaoctanedioic acid, 3-(carboxymethyl)-6-octyl-","['OPSIN_name1', 'chemaxon_name1']",2,"N-Octyl(ethylenedinitrilo)triacetic acid","serjeant",,"AH",, +"serjeant6164","CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C16H30N2O6/c1-2-3-4-5-6-7-8-17(11-14(19)20)9-10-18(12-15(21)22)13-16(23)24/h2-13H2,1H3,(H,19,20)(H,21,22)(H,23,24)","pKa1",6.53,24.2,"C=0.002","E3bg","Approximate","B149",,,"3,6-Diazaoctanedioic acid, 3-(carboxymethyl)-6-octyl-","['OPSIN_name1', 'chemaxon_name1']",2,"N-Octyl(ethylenedinitrilo)triacetic acid","serjeant",,"A","24.2 (assumed)", +"serjeant6164","CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C16H30N2O6/c1-2-3-4-5-6-7-8-17(11-14(19)20)9-10-18(12-15(21)22)13-16(23)24/h2-13H2,1H3,(H,19,20)(H,21,22)(H,23,24)","pKa2",9.76,24.2,"C=0.002","E3bg","Approximate","B149",,,"3,6-Diazaoctanedioic acid, 3-(carboxymethyl)-6-octyl-","['OPSIN_name1', 'chemaxon_name1']",2,"N-Octyl(ethylenedinitrilo)triacetic acid","serjeant",,"A","24.2 (assumed)", +"serjeant6166","CCCCCCCCCCCCCCC(C(=O)O)S(=O)(=O)O","InChI=1S/C16H32O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(17)18)22(19,20)21/h15H,2-14H2,1H3,(H,17,18)(H,19,20,21)","pKa1",2.43,,,,,"I22",,,"hexadecanoic acid, 2-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Palmitic acid, α-sulfo","serjeant",,"A",, +"serjeant6166","CCCCCCCCCCCCCCC(C(=O)O)S(=O)(=O)O","InChI=1S/C16H32O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(17)18)22(19,20)21/h15H,2-14H2,1H3,(H,17,18)(H,19,20,21)","pKa2",5.15,,,,,"I22",,,"hexadecanoic acid, 2-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Palmitic acid, α-sulfo","serjeant",,"A",, +"serjeant6167","CCCCC(CC)COP(=O)(O)OCC(CC)CCCC","InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)","pKa1",2.85,25,,,,"S140",,,"Bis(2-ethylhexyl) hydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant6168","O=C1C(Cl)=CC(=Nc2ccc(O)c3ccccc23)C=C1Cl","InChI=1S/C16H9Cl2NO2/c17-12-7-9(8-13(18)16(12)21)19-14-5-6-15(20)11-4-2-1-3-10(11)14/h1-8,20H","pKa1",6.8,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(4-hydroxynaphth-1-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant6169","O=C1C(Br)=CC(=Nc2ccc(O)c3ccccc23)C=C1Br","InChI=1S/C16H9Br2NO2/c17-12-7-9(8-13(18)16(12)21)19-14-5-6-15(20)11-4-2-1-3-10(11)14/h1-8,20H","pKa1",6.9,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(4-hydroxynaphth-1-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant6170","Cc1ccc2c(N=C3C=C(Cl)C(=O)C(Cl)=C3)ccc(O)c2n1","InChI=1S/C16H10Cl2N2O2/c1-8-2-3-10-13(4-5-14(21)15(10)19-8)20-9-6-11(17)16(22)12(18)7-9/h2-7,21H,1H3","pKa1",5.9,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(8-hydroxy-2-methylquinolin-5-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant6171","Cc1ccc2c(N=C3C=C(Br)C(=O)C(Br)=C3)ccc(O)c2n1","InChI=1S/C16H10Br2N2O2/c1-8-2-3-10-13(4-5-14(21)15(10)19-8)20-9-6-11(17)16(22)12(18)7-9/h2-7,21H,1H3","pKa1",6,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(8-hydroxy-2-methylquinolin-5-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant6172","O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c([N+](=O)[O-])c1","InChI=1S/C16H10N4O12S2/c21-15-11(5-8(19(23)24)6-12(15)20(25)26)17-18-14-10-2-1-9(33(27,28)29)3-7(10)4-13(16(14)22)34(30,31)32/h1-6,21-22H,(H,27,28,29)(H,30,31,32)","pK(OH-benzene)",2.02,"not_stated","I~0.2, mixed constants","O5","Uncertain","S6",,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-3,5-dinitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6172","O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c([N+](=O)[O-])c1","InChI=1S/C16H10N4O12S2/c21-15-11(5-8(19(23)24)6-12(15)20(25)26)17-18-14-10-2-1-9(33(27,28)29)3-7(10)4-13(16(14)22)34(30,31)32/h1-6,21-22H,(H,27,28,29)(H,30,31,32)","pK(naphthalene-OH)",12.2,"not_stated","I~0.2, mixed constants","O5","Uncertain","S6",,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-3,5-dinitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6173","Oc1ccc2ccccc2c1N=Nc1ccc(Cl)cc1","InChI=1S/C16H11ClN2O/c17-12-6-8-13(9-7-12)18-19-16-14-4-2-1-3-11(14)5-10-15(16)20/h1-10,20H","pKa2",9.3,20,"C=0.00004, mixed constant","O5","Uncertain","S106",,,"2-Naphthol, 1-(4-chlorophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6174","O=[N+]([O-])c1cccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1","InChI=1S/C16H11N3O6S/c20-16-7-6-15(14-9-12(26(23,24)25)4-5-13(14)16)18-17-10-2-1-3-11(8-10)19(21)22/h1-9,20H,(H,23,24,25)","pKa1",7.47,20,"C=0.000004, I=0.25, mixed constant","O5","Uncertain","R43",,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-(3-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6175","O=[N+]([O-])c1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1","InChI=1S/C16H11N3O6S/c20-16-8-7-15(14-9-12(26(23,24)25)5-6-13(14)16)18-17-10-1-3-11(4-2-10)19(21)22/h1-9,20H,(H,23,24,25)","pKa1",8.08,20,"C=0.000004, I=0.25, mixed constant","O5","Uncertain","R43",,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6176","O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc(O)cc3ccccc23)c1O","InChI=1S/C16H11N3O7S/c20-10-5-9-3-1-2-4-12(9)13(6-10)17-18-14-7-11(27(24,25)26)8-15(16(14)21)19(22)23/h1-8,20-21H,(H,24,25,26)","pKa1(SO3H)",3.83,"not_stated","C=0.0002, mixed constants","E3bg","Uncertain","K18",,,"benzenesulfonic acid, 4-hydroxy-3-(3-hydroxynaphth-1-ylazo)-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,"Solochrome Fast Grey R.A.","serjeant",,"A",, +"serjeant6176","O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc(O)cc3ccccc23)c1O","InChI=1S/C16H11N3O7S/c20-10-5-9-3-1-2-4-12(9)13(6-10)17-18-14-7-11(27(24,25)26)8-15(16(14)21)19(22)23/h1-8,20-21H,(H,24,25,26)","pKa2(4-OH)",10.53,"not_stated","C=0.0002, mixed constants","E3bg","Uncertain","K18",,,"benzenesulfonic acid, 4-hydroxy-3-(3-hydroxynaphth-1-ylazo)-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,"Solochrome Fast Grey R.A.","serjeant",,"A",, +"serjeant6176","O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc(O)cc3ccccc23)c1O","InChI=1S/C16H11N3O7S/c20-10-5-9-3-1-2-4-12(9)13(6-10)17-18-14-7-11(27(24,25)26)8-15(16(14)21)19(22)23/h1-8,20-21H,(H,24,25,26)","pKa3(3-OH)",10.7,"not_stated","C=0.0002, mixed constants","E3bg","Uncertain","K18",,,"benzenesulfonic acid, 4-hydroxy-3-(3-hydroxynaphth-1-ylazo)-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,"Solochrome Fast Grey R.A.","serjeant",,"A",, +"serjeant6177","O=[N+]([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O","InChI=1S/C16H11N3O10S2/c20-12-7-9(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-10-3-1-2-4-11(10)19(22)23/h1-7,20-21H,(H,24,25,26)(H,27,28,29)","pKa3",8.96,25,"C=0.000025, I=0.1(NaClO4), mixed constant","O5","Approximate","T46",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6178","O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1","InChI=1S/C16H11N3O10S2/c20-12-7-11(30(24,25)26)4-8-5-13(31(27,28)29)15(16(21)14(8)12)18-17-9-2-1-3-10(6-9)19(22)23/h1-7,20-21H,(H,24,25,26)(H,27,28,29)","pKa3",8.6,25,"C=0.000025, I=0.1(NaClO4), mixed constant","O5","Approximate","T46",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(3-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6179","O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1","InChI=1S/C16H11N3O10S2/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23/h1-7,20-21H,(H,24,25,26)(H,27,28,29)","pKa1(SO3H)",3.86,"not_stated","[Disodium salt=(Chromotrope 2B)] C=0.0002, mixed constants","E3bg","Uncertain","K21",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6179","O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1","InChI=1S/C16H11N3O10S2/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23/h1-7,20-21H,(H,24,25,26)(H,27,28,29)","pKa2(SO3H)",6.8,"not_stated","[Disodium salt=(Chromotrope 2B)] C=0.0002, mixed constants","E3bg","Uncertain","K21",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6179","O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1","InChI=1S/C16H11N3O10S2/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23/h1-7,20-21H,(H,24,25,26)(H,27,28,29)","pKa3(OH)",9.27,"not_stated","[Disodium salt=(Chromotrope 2B)] C=0.0002, mixed constants","E3bg","Uncertain","K21",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6179","O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1","InChI=1S/C16H11N3O10S2/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23/h1-7,20-21H,(H,24,25,26)(H,27,28,29)","pKa4(OH)",9.86,"not_stated","[Disodium salt=(Chromotrope 2B)] C=0.0002, mixed constants","E3bg","Uncertain","K21",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6180","O=[N+]([O-])c1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1","InChI=1S/C16H11N3O10S2/c20-13-7-9(19(22)23)1-4-12(13)17-18-15-11-3-2-10(30(24,25)26)5-8(11)6-14(16(15)21)31(27,28)29/h1-7,20-21H,(H,24,25,26)(H,27,28,29)","pK(OH-benzene)",6.59,"not_stated","I=0.2, mixed constants","O5","Uncertain","S6",,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6180","O=[N+]([O-])c1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1","InChI=1S/C16H11N3O10S2/c20-13-7-9(19(22)23)1-4-12(13)17-18-15-11-3-2-10(30(24,25)26)5-8(11)6-14(16(15)21)31(27,28)29/h1-7,20-21H,(H,24,25,26)(H,27,28,29)","pK(naphthalene-OH)",12.95,"not_stated","I=0.2, mixed constants","O5","Uncertain","S6",,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6181","O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1O","InChI=1S/C16H11N3O13S3/c20-15-11(5-9(34(27,28)29)6-12(15)19(22)23)17-18-14-10-2-1-8(33(24,25)26)3-7(10)4-13(16(14)21)35(30,31)32/h1-6,20-21H,(H,24,25,26)(H,27,28,29)(H,30,31,32)","pK(OH-benzene)",4.03,"not_stated","I=0.1, mixed constants","O5","Uncertain","S6",,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-3-nitro-5-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6181","O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1O","InChI=1S/C16H11N3O13S3/c20-15-11(5-9(34(27,28)29)6-12(15)19(22)23)17-18-14-10-2-1-8(33(24,25)26)3-7(10)4-13(16(14)21)35(30,31)32/h1-6,20-21H,(H,24,25,26)(H,27,28,29)(H,30,31,32)","pK(naphthalene-OH)",12.6,"not_stated","I=0.1, mixed constants","O5","Uncertain","S6",,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-3-nitro-5-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6182","O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c(S(=O)(=O)O)c1","InChI=1S/C16H11N3O13S3/c20-15-11(5-8(19(22)23)6-13(15)35(30,31)32)17-18-14-10-2-1-9(33(24,25)26)3-7(10)4-12(16(14)21)34(27,28)29/h1-6,20-21H,(H,24,25,26)(H,27,28,29)(H,30,31,32)","pK(OH-benzene)",4.29,"not_stated","I=0.1, mixed constants","O5","Uncertain","S6",,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-5-nitro-3-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6182","O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c(S(=O)(=O)O)c1","InChI=1S/C16H11N3O13S3/c20-15-11(5-8(19(22)23)6-13(15)35(30,31)32)17-18-14-10-2-1-9(33(24,25)26)3-7(10)4-12(16(14)21)34(27,28)29/h1-6,20-21H,(H,24,25,26)(H,27,28,29)(H,30,31,32)","pK(naphthalene-OH)",11.91,"not_stated","I=0.1, mixed constants","O5","Uncertain","S6",,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-5-nitro-3-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6183","O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3ccccc23)cc1","InChI=1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,19H,(H,20,21,22)","pKa1",11.4,,,,,"S106",,,"benzenesulfonic acid, 4-(2-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6184","O=S(=O)(O)c1ccc(N=Nc2ccc(O)c3ccccc23)cc1","InChI=1S/C16H12N2O4S/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22/h1-10,19H,(H,20,21,22)","pKa1",8.2,,,,,"S106",,,"benzenesulfonic acid, 4-(4-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6185","O=S(=O)(O)c1ccc2c(O)ccc(N=Nc3ccccc3)c2c1","InChI=1S/C16H12N2O4S/c19-16-9-8-15(18-17-11-4-2-1-3-5-11)14-10-12(23(20,21)22)6-7-13(14)16/h1-10,19H,(H,20,21,22)","pKa1",7.3,20,"C=0.000004, I=0.25 (mixed constant)","O5","Uncertain","R43",,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6186","O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1","InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)","pKa2(OH)",7.03,20,"C=0.000013, I=0.1","O5","Approximate","C67","Thermodynamic quantities are derived from the results",,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-","['manual_inconsistent']",1,"CI Mordant Violet S; Solochrome Violet R","serjeant",,"A",, +"serjeant6186","O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1","InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)","pKa3(OH)",13.04,20,"C=0.000013, I=0.1","O5","Approximate","C67","Thermodynamic quantities are derived from the results",,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-","['manual_inconsistent']",1,"CI Mordant Violet S; Solochrome Violet R","serjeant",,"A",, +"serjeant6186","O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1","InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)","pKa2(OH)",7.22,,"C=0.00003, extrapolation of values obtained in dioxane/water mixtures","O5","Uncertain","C68",,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-","['manual_inconsistent']",1,"CI Mordant Violet S; Solochrome Violet R","serjeant",,"A",, +"serjeant6186","O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1","InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)","pKa3(OH)",13.39,25,"C=0.0004 in (CH3)4NOH","O7","Uncertain","C68",,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-","['manual_inconsistent']",1,"CI Mordant Violet S; Solochrome Violet R","serjeant",,"A",, +"serjeant6186","O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1","InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)","pKa2(OH)",6.94,30,"C=0.000013, I=0.1","O5","Approximate","C67","Thermodynamic quantities are derived from the results",,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-","['manual_inconsistent']",1,"CI Mordant Violet S; Solochrome Violet R","serjeant",,"A",, +"serjeant6186","O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1","InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)","pKa2(OH)",6.88,40,"C=0.000013, I=0.1","O5","Approximate","C67","Thermodynamic quantities are derived from the results",,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-","['manual_inconsistent']",1,"CI Mordant Violet S; Solochrome Violet R","serjeant",,"A",, +"serjeant6186","O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1","InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)","pKa2(OH)",6.83,50,"C=0.000013, I=0.1","O5","Approximate","C67","Thermodynamic quantities are derived from the results",,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-","['manual_inconsistent']",1,"CI Mordant Violet S; Solochrome Violet R","serjeant",,"A",, +"serjeant6186","O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1","InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)","pKa2(OH)",6.79,60,"C=0.000013, I=0.1","O5","Approximate","C67","Thermodynamic quantities are derived from the results",,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-","['manual_inconsistent']",1,"CI Mordant Violet S; Solochrome Violet R","serjeant",,"A",, +"serjeant6186","O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1","InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)","pKa3(OH)",12.78,30,"C=0.000013, I=0.1","O5","Approximate","C67","Thermodynamic quantities are derived from the results",,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-","['manual_inconsistent']",1,"CI Mordant Violet S; Solochrome Violet R","serjeant",,"A",, +"serjeant6186","O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1","InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)","pKa3(OH)",12.56,40,"C=0.000013, I=0.1","O5","Approximate","C67","Thermodynamic quantities are derived from the results",,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-","['manual_inconsistent']",1,"CI Mordant Violet S; Solochrome Violet R","serjeant",,"A",, +"serjeant6186","O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1","InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)","pKa3(OH)",12.36,50,"C=0.000013, I=0.1","O5","Approximate","C67","Thermodynamic quantities are derived from the results",,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-","['manual_inconsistent']",1,"CI Mordant Violet S; Solochrome Violet R","serjeant",,"A",, +"serjeant6186","O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1","InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)","pKa3(OH)",12.19,60,"C=0.000013, I=0.1","O5","Approximate","C67","Thermodynamic quantities are derived from the results",,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-","['manual_inconsistent']",1,"CI Mordant Violet S; Solochrome Violet R","serjeant",,"A",, +"serjeant6187","O=S(=O)(O)c1ccc(O)c(N=Nc2cc(O)cc3ccccc23)c1","InChI=1S/C16H12N2O5S/c19-11-7-10-3-1-2-4-13(10)14(8-11)17-18-15-9-12(24(21,22)23)5-6-16(15)20/h1-9,19-20H,(H,21,22,23)","pKa2(4-OH)",7.4,"not_stated","C=0.0002, mixed constants","E3bg","Uncertain","K19",,,"benzenesulfonic acid, 4-hydroxy-3-(3-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,"Sodium salt is Solochrome Violet R.S.","serjeant",,"A",, +"serjeant6187","O=S(=O)(O)c1ccc(O)c(N=Nc2cc(O)cc3ccccc23)c1","InChI=1S/C16H12N2O5S/c19-11-7-10-3-1-2-4-13(10)14(8-11)17-18-15-9-12(24(21,22)23)5-6-16(15)20/h1-9,19-20H,(H,21,22,23)","pKa3(3-OH)",9.45,"not_stated","C=0.0002, mixed constants","E3bg","Uncertain","K19",,,"benzenesulfonic acid, 4-hydroxy-3-(3-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,"Sodium salt is Solochrome Violet R.S.","serjeant",,"A",, +"serjeant6188","O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)c3ccccc23)c1","InChI=1S/C16H12N2O5S/c19-15-8-6-13(11-3-1-2-4-12(11)15)17-18-14-9-10(24(21,22)23)5-7-16(14)20/h1-9,19-20H,(H,21,22,23)","pKa2(naphthalene-OH)",7,"not_stated","C=0.0002, mixed constants","E3bg","Uncertain","K20",,,"benzenesulfonic acid, 4-hydroxy-3-(4-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,"Solochrome Black P.V.","serjeant",,"A",, +"serjeant6188","O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)c3ccccc23)c1","InChI=1S/C16H12N2O5S/c19-15-8-6-13(11-3-1-2-4-12(11)15)17-18-14-9-10(24(21,22)23)5-7-16(14)20/h1-9,19-20H,(H,21,22,23)","pKa3(benzene-OH)",11.3,"not_stated","C=0.0002, mixed constants","E3bg","Uncertain","K20",,,"benzenesulfonic acid, 4-hydroxy-3-(4-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,"Solochrome Black P.V.","serjeant",,"A",, +"serjeant6189","O=S(=O)(O)c1cc(N=Nc2ccc(O)cc2O)c(O)c2ccccc12","InChI=1S/C16H12N2O6S/c19-9-5-6-12(14(20)7-9)17-18-13-8-15(25(22,23)24)10-3-1-2-4-11(10)16(13)21/h1-8,19-21H,(H,22,23,24)","pKa2",7,25,"C=0.00002, I=0.1","O5","Uncertain","N26",,,"1-Naphthalenesulfonic acid, 3-(2,4-dihydroxyphenylazo)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+1", +"serjeant6189","O=S(=O)(O)c1cc(N=Nc2ccc(O)cc2O)c(O)c2ccccc12","InChI=1S/C16H12N2O6S/c19-9-5-6-12(14(20)7-9)17-18-13-8-15(25(22,23)24)10-3-1-2-4-11(10)16(13)21/h1-8,19-21H,(H,22,23,24)","pKa3",9.2,25,"C=0.00002, I=0.1","O5","Uncertain","N26",,,"1-Naphthalenesulfonic acid, 3-(2,4-dihydroxyphenylazo)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+1", +"serjeant6190","O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H12N2O8S2/c19-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)18-17-10-4-2-1-3-5-10/h1-8,19-20H,(H,21,22,23)(H,24,25,26)","pKa3",9.15,25,"C=0.002, I=0.1(KNO3), concentration constant","E3bg","Approximate","N10",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6190","O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H12N2O8S2/c19-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)18-17-10-4-2-1-3-5-10/h1-8,19-20H,(H,21,22,23)(H,24,25,26)","pKa3(OH)",9.3,25,"C=0.00002, I=0.1(NaClO4), mixed constant","O5","Uncertain","M87",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6191","O=S(=O)(O)c1ccc2c(N=Nc3ccccc3O)c(O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H12N2O8S2/c19-13-4-2-1-3-12(13)17-18-15-11-6-5-10(27(21,22)23)7-9(11)8-14(16(15)20)28(24,25)26/h1-8,19-20H,(H,21,22,23)(H,24,25,26)","pK(OH-benzene)",7.3,"not_stated","I=0.2, mixed constants","O5","Uncertain","S6",,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6191","O=S(=O)(O)c1ccc2c(N=Nc3ccccc3O)c(O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H12N2O8S2/c19-13-4-2-1-3-12(13)17-18-15-11-6-5-10(27(21,22)23)7-9(11)8-14(16(15)20)28(24,25)26/h1-8,19-20H,(H,21,22,23)(H,24,25,26)","pK(naphthalene-OH)",12.62,"not_stated","I=0.2, mixed constants","O5","Uncertain","S6",,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6193","O=S(=O)(O)c1ccc(N=Nc2c(O)cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c23)cc1","InChI=1S/C16H12N2O10S3/c19-12-8-14(31(26,27)28)11-2-1-3-13(30(23,24)25)15(11)16(12)18-17-9-4-6-10(7-5-9)29(20,21)22/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28)","pKa3",10.5,20,"C=0.00004, I=0.25, mixed constant","O5","Uncertain","S106",,,"1,5-Naphthalenedisulfonic acid, 3-hydroxy-4-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6194","O=S(=O)(O)c1ccc(N=Nc2cc(S(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3c2O)cc1","InChI=1S/C16H12N2O10S3/c19-16-13-7-11(30(23,24)25)5-6-12(13)15(31(26,27)28)8-14(16)18-17-9-1-3-10(4-2-9)29(20,21)22/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28)","pKa3",7.2,20,"C=0.00004, I=0.25, mixed constant","O5","Uncertain","S106",,,"1,6-Naphthalenedisulfonic acid, 4-hydroxy-3-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6195","O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cccc(S(=O)(=O)O)c3c2O)cc1","InChI=1S/C16H12N2O10S3/c19-16-14-9(2-1-3-12(14)30(23,24)25)8-13(31(26,27)28)15(16)18-17-10-4-6-11(7-5-10)29(20,21)22/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28)","pKa3",9.4,20,"C=0.00004, I=0.25, mixed constant","O5","Uncertain","S106",,,"2,5-Naphthalenedisulfonic acid, 4-hydroxy-3-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6196","O=S(=O)(O)c1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1","InChI=1S/C16H12N2O10S3/c19-16-14(31(26,27)28)8-9-7-12(30(23,24)25)5-6-13(9)15(16)18-17-10-1-3-11(4-2-10)29(20,21)22/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28)","pKa3",10.6,20,"C=0.00004, I=0.25, mixed constant","O5","Uncertain","S106",,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6197","O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)cc1","InChI=1S/C16H12N2O10S3/c19-16-13-6-5-12(30(23,24)25)7-9(13)8-14(31(26,27)28)15(16)18-17-10-1-3-11(4-2-10)29(20,21)22/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28)","pKa3",10.4,20,"C=0.00004, I=0.25, mixed constant","O5","Uncertain","S106",,,"2,7-Naphthalenedisulfonic acid, 4-hydroxy-3-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6198","O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H12N2O11S3/c19-11-7-9(30(21,22)23)5-8-6-13(32(27,28)29)15(16(20)14(8)11)18-17-10-3-1-2-4-12(10)31(24,25)26/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29)","pKa4",9.35,25,"C=0.002, I=0.1(KNO3), concentration constant","E3bg","Approximate","N10",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6198","O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H12N2O11S3/c19-11-7-9(30(21,22)23)5-8-6-13(32(27,28)29)15(16(20)14(8)11)18-17-10-3-1-2-4-12(10)31(24,25)26/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29)","pKa4",9.76,25,"C=0.00003, I=0.1(NaClO4), mixed constant","O5","Uncertain","M88",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6199","O=S(=O)(O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1","InChI=1S/C16H12N2O11S3/c19-12-7-11(31(24,25)26)4-8-5-13(32(27,28)29)15(16(20)14(8)12)18-17-9-2-1-3-10(6-9)30(21,22)23/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29)","pKa4(OH)",8.85,25,"C=0.002, I=0.1(KNO3), concentration constant","E3bg","Approximate","N10",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(3-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6200","O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1","InChI=1S/C16H12N2O11S3/c19-12-7-11(31(24,25)26)5-8-6-13(32(27,28)29)15(16(20)14(8)12)18-17-9-1-3-10(4-2-9)30(21,22)23/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29)","pKa4(OH)",8.9,25,"C=0.002, I=0.1(KNO3), concentration constant","E3bg","Approximate","M10",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6202","Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c12","InChI=1S/C16H13N3O7S2/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26)","pK(OH)",12.72,25,"I=0.1(KNO3), mixed constant","O5","Approximate","E29",,,"2,7-Naphthalenedisulfonic acid, 5-amino-4-hydroxy-3-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6203","Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(N=Nc3ccccc3O)c(O)c12","InChI=1S/C16H13N3O8S2/c17-15-13(29(25,26)27)7-12(28(22,23)24)8-5-6-10(16(21)14(8)15)19-18-9-3-1-2-4-11(9)20/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)","pKa3",7.4,"not_stated","I=0.1(KCl)","O5","Uncertain","D37",,,"1,3-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-6-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6203","Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(N=Nc3ccccc3O)c(O)c12","InChI=1S/C16H13N3O8S2/c17-15-13(29(25,26)27)7-12(28(22,23)24)8-5-6-10(16(21)14(8)15)19-18-9-3-1-2-4-11(9)20/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)","pKa4",11.6,"not_stated","I=0.1(KCl)","O5","Uncertain","D37",,,"1,3-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-6-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6204","Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3O)c(O)c12","InChI=1S/C16H13N3O8S2/c17-10-7-9(28(22,23)24)5-8-6-13(29(25,26)27)15(16(21)14(8)10)19-18-11-3-1-2-4-12(11)20/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)","pKa3",8.4,"not_stated","I=0.1 (KCl)","O5","Uncertain","D37",,,"2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-6-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6204","Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3O)c(O)c12","InChI=1S/C16H13N3O8S2/c17-10-7-9(28(22,23)24)5-8-6-13(29(25,26)27)15(16(21)14(8)10)19-18-11-3-1-2-4-12(11)20/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)","pKa4",11.9,"not_stated","I=0.1 (KCl)","O5","Uncertain","D37",,,"2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-6-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6205","Nc1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1","InChI=1S/C16H13N3O8S2/c17-9-1-4-12(13(20)7-9)18-19-15-11-3-2-10(28(22,23)24)5-8(11)6-14(16(15)21)29(25,26)27/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)","pK(OH-benzene)",7.28,"not_stated","I=0.2, mixed constants","O5","Uncertain","S6",,,"2,7-Naphthalenedisulfonic acid, 4-(4-amino-2-hydroxyphenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6205","Nc1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1","InChI=1S/C16H13N3O8S2/c17-9-1-4-12(13(20)7-9)18-19-15-11-3-2-10(28(22,23)24)5-8(11)6-14(16(15)21)29(25,26)27/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)","pK(naphthalene-OH)",12.51,"not_stated","I=0.2, mixed constants","O5","Uncertain","S6",,,"2,7-Naphthalenedisulfonic acid, 4-(4-amino-2-hydroxyphenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6206","N=C(N)NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1","InChI=1S/C16H14N6O3S/c17-16(18)22-26(24,25)11-5-3-10(4-6-11)20-21-13-7-8-14(23)15-12(13)2-1-9-19-15/h1-9,23H,(H4,17,18,22)","pKa1",8.4,,,"O",,"K60a",,,"benzenesulfonamide, N-amidino-4-(8-hydroxyquinolin-5-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6207","Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1","InChI=1S/C16H14N4O7S2/c17-9-1-3-10(4-2-9)19-20-15-13(29(25,26)27)6-8-5-11(28(22,23)24)7-12(18)14(8)16(15)21/h1-7,21H,17-18H2,(H,22,23,24)(H,25,26,27)","pK(OH)",12.34,25,"I=0.1(KNO3), mixed constant","O5","Approximate","E29",,,"2,7-Naphthalenedisulfonic acid, 4-amino-6-(4-aminophenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6211","CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O","InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1","pK(COOH)",2.8,"not_stated","I=0.1 (KCl)","E3bg","Uncertain","W13",,,"4,1-Thiaazabicyclo[3.2.0]heptane-2-carboxylic acid, 6-benzylcarbonylamino-3,3-dimethyl-7-oxo-","['cirpy_nickname1', 'cirpy_nickname2', 'pubchem_nickname1', 'pubchem_nickname2', 'chemaxon_nickname1']",5,"Penicillin G; Benzylpenicillinic acid","serjeant",,"other",, +"serjeant6214","O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O","InChI=1S/C16H22N2O8P2/c19-13-7-3-1-5-11(13)15(27(21,22)23)17-9-10-18-16(28(24,25)26)12-6-2-4-8-14(12)20/h1-8,15-20H,9-10H2,(H2,21,22,23)(H2,24,25,26)","pKa1",4.16,25,"C=0.008, I=0.5(NaClO4), concentration constants","E3bg","Approximate","F26",,,"2,5-Diazahexane-1,6-diphosphonic acid, 1,6-bis(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6214","O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O","InChI=1S/C16H22N2O8P2/c19-13-7-3-1-5-11(13)15(27(21,22)23)17-9-10-18-16(28(24,25)26)12-6-2-4-8-14(12)20/h1-8,15-20H,9-10H2,(H2,21,22,23)(H2,24,25,26)","pKa2",6.57,25,"C=0.008, I=0.5(NaClO4), concentration constants","E3bg","Approximate","F26",,,"2,5-Diazahexane-1,6-diphosphonic acid, 1,6-bis(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6214","O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O","InChI=1S/C16H22N2O8P2/c19-13-7-3-1-5-11(13)15(27(21,22)23)17-9-10-18-16(28(24,25)26)12-6-2-4-8-14(12)20/h1-8,15-20H,9-10H2,(H2,21,22,23)(H2,24,25,26)","pKa3",7.38,25,"C=0.008, I=0.5(NaClO4), concentration constants","E3bg","Approximate","F26",,,"2,5-Diazahexane-1,6-diphosphonic acid, 1,6-bis(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6214","O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O","InChI=1S/C16H22N2O8P2/c19-13-7-3-1-5-11(13)15(27(21,22)23)17-9-10-18-16(28(24,25)26)12-6-2-4-8-14(12)20/h1-8,15-20H,9-10H2,(H2,21,22,23)(H2,24,25,26)","pKa4",9.61,25,"C=0.008, I=0.5(NaClO4), concentration constants","E3bg","Approximate","F26",,,"2,5-Diazahexane-1,6-diphosphonic acid, 1,6-bis(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6215","O=[N+]([O-])c1cc(Cl)c(O)c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1","InChI=1S/C16H10ClN3O10S2/c17-11-5-8(20(23)24)6-12(15(11)21)18-19-14-10-2-1-9(31(25,26)27)3-7(10)4-13(16(14)22)32(28,29)30/h1-6,21-22H,(H,25,26,27)(H,28,29,30)","pK(OH-benzene)",3.62,"not_stated","I=0.2, mixed constants","O5","Uncertain","S6",,,"2,7-Naphthalenedisulfonic acid, 4-(3-chloro-2-hydroxy-5-nitrophenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6215","O=[N+]([O-])c1cc(Cl)c(O)c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1","InChI=1S/C16H10ClN3O10S2/c17-11-5-8(20(23)24)6-12(15(11)21)18-19-14-10-2-1-9(31(25,26)27)3-7(10)4-13(16(14)22)32(28,29)30/h1-6,21-22H,(H,25,26,27)(H,28,29,30)","pK(naphthalene-OH)",11.77,"not_stated","I=0.2, mixed constants","O5","Uncertain","S6",,,"2,7-Naphthalenedisulfonic acid, 4-(3-chloro-2-hydroxy-5-nitrophenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6216","O=S(=O)(O)c1cc(N=Nc2ccc(Cl)cc2)c(O)c2ccccc12","InChI=1S/C16H11ClN2O4S/c17-10-5-7-11(8-6-10)18-19-14-9-15(24(21,22)23)12-3-1-2-4-13(12)16(14)20/h1-9,20H,(H,21,22,23)","pKa2",7.8,20,"C=0.00004, mixed constant","O5","Uncertain","S106",,,"1-Naphthalenesulfonic acid, 3-(4-chlorophenylazo)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6217","O=S(=O)(O)c1cccc2ccc(O)c(N=Nc3ccc(Cl)cc3)c12","InChI=1S/C16H11ClN2O4S/c17-11-5-7-12(8-6-11)18-19-16-13(20)9-4-10-2-1-3-14(15(10)16)24(21,22)23/h1-9,20H,(H,21,22,23)","pKa2",12.1,20,"C=0.00004, mixed constant","O5","Uncertain","S106",,,"1-Naphthalenesulfonic acid, 8-(4-chlorophenylazo)-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6218","O=S(=O)(O)c1cc2ccccc2c(O)c1N=Nc1ccc(Cl)cc1","InChI=1S/C16H11ClN2O4S/c17-11-5-7-12(8-6-11)18-19-15-14(24(21,22)23)9-10-3-1-2-4-13(10)16(15)20/h1-9,20H,(H,21,22,23)","pKa2",11.3,20,"mixed constant","O5","Uncertain","S106",,,"2-Naphthalenesulfonic acid, 3-(4-chlorophenylazo)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6219","O=S(=O)(O)c1ccc2c(N=Nc3ccc(Cl)cc3)c(O)ccc2c1","InChI=1S/C16H11ClN2O4S/c17-11-2-4-12(5-3-11)18-19-16-14-7-6-13(24(21,22)23)9-10(14)1-8-15(16)20/h1-9,20H,(H,21,22,23)","pKa2",10.3,20,"C=0.00004, mixed constant","O5","Uncertain","S106",,,"2-Naphthalenesulfonic acid, 5-(4-chlorophenylazo)-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6220","O=S(=O)(O)c1ccc2c(O)ccc(N=Nc3cccc(Cl)c3)c2c1","InChI=1S/C16H11ClN2O4S/c17-10-2-1-3-11(8-10)18-19-15-6-7-16(20)13-5-4-12(9-14(13)15)24(21,22)23/h1-9,20H,(H,21,22,23)","pKa1",7.49,20,"C=0.000004, I=0.25, mixed constant","O5","Uncertain","R43",,,"2-Naphthalenesulfonic acid, 8-(3-chlorophenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6221","O=S(=O)(O)c1ccc2c(O)ccc(N=Nc3ccc(Cl)cc3)c2c1","InChI=1S/C16H11ClN2O4S/c17-10-1-3-11(4-2-10)18-19-15-7-8-16(20)13-6-5-12(9-14(13)15)24(21,22)23/h1-9,20H,(H,21,22,23)","pKa1",7.4,20,"C=0.000004, I=0.25, mixed constant","O5","Uncertain","R43",,,"2-Naphthalenesulfonic acid, 8-(4-chlorophenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6222","O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccc(Cl)cc3)c(O)ccc2c1","InChI=1S/C16H11ClN2O7S2/c17-10-2-4-11(5-3-10)18-19-16-13(20)6-1-9-7-12(27(21,22)23)8-14(15(9)16)28(24,25)26/h1-8,20H,(H,21,22,23)(H,24,25,26)","pKa3",11,20,"C=0.00004, I=0.25, mixed constant","O5","Uncertain","S106",,,"1,3-Naphthalenedisulfonic acid, 3-(4-chlorophenylazo)-7-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant6223","O=S(=O)(O)c1ccc2c(N=Nc3c(O)cccc3Cl)c(O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H11ClN2O8S2/c17-11-2-1-3-12(20)15(11)19-18-14-10-5-4-9(28(22,23)24)6-8(10)7-13(16(14)21)29(25,26)27/h1-7,20-21H,(H,22,23,24)(H,25,26,27)","pK(OH-benzene)",7.46,"not_stated","I=0.2, mixed constants","O5","Uncertain","S6",,,"2,7-Naphthalenedisulfonic acid, 4-(2-chloro-6-hydroxyphenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6223","O=S(=O)(O)c1ccc2c(N=Nc3c(O)cccc3Cl)c(O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H11ClN2O8S2/c17-11-2-1-3-12(20)15(11)19-18-14-10-5-4-9(28(22,23)24)6-8(10)7-13(16(14)21)29(25,26)27/h1-7,20-21H,(H,22,23,24)(H,25,26,27)","pK(naphthalene-OH)",12.5,"not_stated","I=0.2, mixed constants","O5","Uncertain","S6",,,"2,7-Naphthalenedisulfonic acid, 4-(2-chloro-6-hydroxyphenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6224","O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)","pKa3",8,"not_stated","((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) Mixed constants","E3bg","Uncertain","B150",,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6224","O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)","pKa4",11.9,"not_stated","((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) Mixed constants","E3bg","Uncertain","B150",,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6224","O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)","pKa3",7.56,25,"((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) I=0.1(KNO3), mixed constants","E3bg","Approximate","N9",,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6224","O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)","pKa4",10.35,25,"((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) I=0.1(KNO3), mixed constants","E3bg","Approximate","N9",,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6224","O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)","pKa3",7.15,25,"((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) C=0.00003, I=0.1(NaClO4), mixed constants","O5","Uncertain","M89",,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6224","O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)","pKa4",10.48,25,"((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) C=0.00003, I=0.1(NaClO4), mixed constants","O5","Uncertain","M89",,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6225","O=S(=O)(O)c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)O)c3O)c(O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H11ClN2O11S3/c17-8-5-11(15(20)13(6-8)33(28,29)30)18-19-14-10-2-1-9(31(22,23)24)3-7(10)4-12(16(14)21)32(25,26)27/h1-6,20-21H,(H,22,23,24)(H,25,26,27)(H,28,29,30)","pK(OH-benzene)",6.62,"not_stated","I=0.2, mixed constants","O5","Uncertain","S6",,,"2,7-Naphthalenedisulfonic acid, 4-(3-chloro-6-hydroxy-5-sulfophenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6225","O=S(=O)(O)c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)O)c3O)c(O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H11ClN2O11S3/c17-8-5-11(15(20)13(6-8)33(28,29)30)18-19-14-10-2-1-9(31(22,23)24)3-7(10)4-12(16(14)21)32(25,26)27/h1-6,20-21H,(H,22,23,24)(H,25,26,27)(H,28,29,30)","pK(naphthalene-OH)",12.45,"not_stated","I=0.2, mixed constants","O5","Uncertain","S6",,,"2,7-Naphthalenedisulfonic acid, 4-(3-chloro-6-hydroxy-5-sulfophenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6226","O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H13AsN2O10S2/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29)","pKa1",2.37,,"C=0.001","O5",,"A14",,,"2,7-Naphthalenedisulfonic acid, 4-(2-arsonophenylazo)-3-hydroxy-","['manual_inconsistent']",1,"Thoron","serjeant",,"A",, +"serjeant6226","O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H13AsN2O10S2/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29)","pKa2",4.35,,"C=0.001","O5",,"A14",,,"2,7-Naphthalenedisulfonic acid, 4-(2-arsonophenylazo)-3-hydroxy-","['manual_inconsistent']",1,"Thoron","serjeant",,"A",, +"serjeant6226","O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H13AsN2O10S2/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29)","pKa3",8.26,,"C=0.001","O5",,"A14",,,"2,7-Naphthalenedisulfonic acid, 4-(2-arsonophenylazo)-3-hydroxy-","['manual_inconsistent']",1,"Thoron","serjeant",,"A",, +"serjeant6226","O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H13AsN2O10S2/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29)","pKa4",11.18,,"C=0.001","O5",,"A14",,,"2,7-Naphthalenedisulfonic acid, 4-(2-arsonophenylazo)-3-hydroxy-","['manual_inconsistent']",1,"Thoron","serjeant",,"A",, +"serjeant6227","O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)","pKa1",0.6,"not_stated","Concentration constants","E3bg","Uncertain","B160",,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-","['manual_inconsistent']",1,"Arsenazo I","serjeant",,"A",, +"serjeant6227","O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)","pKa2",0.8,"not_stated","Concentration constants","E3bg","Uncertain","B160",,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-","['manual_inconsistent']",1,"Arsenazo I","serjeant",,"A",, +"serjeant6227","O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)","pKa3",3.52,"not_stated","I=0.1, concentration constant","E3bg","Uncertain","B160",,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-","['manual_inconsistent']",1,"Arsenazo I","serjeant",,"A",, +"serjeant6227","O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)","pKa4",8.2,"not_stated","I=0.1, concentration constants","O5","Uncertain","B160",,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-","['manual_inconsistent']",1,"Arsenazo I","serjeant",,"A",, +"serjeant6227","O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)","pKa5",11.62,"not_stated","I=0.1, concentration constants","O5","Uncertain","B160",,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-","['manual_inconsistent']",1,"Arsenazo I","serjeant",,"A",, +"serjeant6227","O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)","pKa6",15,"not_stated","Concentration constant","O7","Uncertain","B160",,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-","['manual_inconsistent']",1,"Arsenazo I","serjeant",,"A",, +"serjeant6227","O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)","pKa3(AsO3H2)",2.97,25,"C=0.002, I=0.1(KNO3), concentration constants","E3bg","Approximate","N10",,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-","['manual_inconsistent']",1,"Arsenazo I","serjeant",,"A",, +"serjeant6227","O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)","pKa4(AsO3H-)",7.57,25,"C=0.002, I=0.1(KNO3), concentration constants","E3bg","Approximate","N10",,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-","['manual_inconsistent']",1,"Arsenazo I","serjeant",,"A",, +"serjeant6227","O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1","InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)","pKa5(OH)",9.98,25,"C=0.002, I=0.1(KNO3), concentration constants","E3bg","Approximate","N10",,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-","['manual_inconsistent']",1,"Arsenazo I","serjeant",,"A",, +"serjeant6229","O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O","InChI=1S/C16H12ClN2O11PS2/c17-8-1-2-10(12(5-8)31(22,23)24)18-19-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-11(20)14(7)16(15)21/h1-6,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)","pKa1",0.6,"not_stated","Concentration constants","E3bg","Uncertain","B160",,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6229","O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O","InChI=1S/C16H12ClN2O11PS2/c17-8-1-2-10(12(5-8)31(22,23)24)18-19-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-11(20)14(7)16(15)21/h1-6,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)","pKa2",0.8,"not_stated","Concentration constants","E3bg","Uncertain","B160",,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6229","O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O","InChI=1S/C16H12ClN2O11PS2/c17-8-1-2-10(12(5-8)31(22,23)24)18-19-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-11(20)14(7)16(15)21/h1-6,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)","pKa3",1.85,"not_stated","I=0.1, concentration constant","E3bg","Uncertain","B160",,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6229","O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O","InChI=1S/C16H12ClN2O11PS2/c17-8-1-2-10(12(5-8)31(22,23)24)18-19-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-11(20)14(7)16(15)21/h1-6,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)","pKa4",7.28,"not_stated","I=0.1, concentration constants","O5","Uncertain","B160",,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6229","O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O","InChI=1S/C16H12ClN2O11PS2/c17-8-1-2-10(12(5-8)31(22,23)24)18-19-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-11(20)14(7)16(15)21/h1-6,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)","pKa5",11.75,"not_stated","I=0.1, concentration constants","O5","Uncertain","B160",,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6229","O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O","InChI=1S/C16H12ClN2O11PS2/c17-8-1-2-10(12(5-8)31(22,23)24)18-19-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-11(20)14(7)16(15)21/h1-6,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)","pKa6",15.2,"not_stated","Concentration constant","O7","Uncertain","B160",,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6230","O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1","InChI=1S/C17H10O9/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)","pKa1",2.12,20,"C=0.01-0.02, I=1.0(NaClO4), concentration constants","E3bg","Uncertain","K52",,,"4,4'-Carbonylbis(1,2-benzenedicarboxylic acid)","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6230","O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1","InChI=1S/C17H10O9/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)","pKa2",2.42,20,"C=0.01-0.02, I=1.0(NaClO4), concentration constants","E3bg","Uncertain","K52",,,"4,4'-Carbonylbis(1,2-benzenedicarboxylic acid)","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6230","O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1","InChI=1S/C17H10O9/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)","pKa3",4.02,20,"C=0.01-0.02, I=1.0(NaClO4), concentration constants","E3bg","Uncertain","K52",,,"4,4'-Carbonylbis(1,2-benzenedicarboxylic acid)","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6230","O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1","InChI=1S/C17H10O9/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)","pKa4",4.34,20,"C=0.01-0.02, I=1.0(NaClO4), concentration constants","E3bg","Uncertain","K52",,,"4,4'-Carbonylbis(1,2-benzenedicarboxylic acid)","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6231","O=C(c1ccccc1)c1ccc(O)c2ccccc12","InChI=1S/C17H12O2/c18-16-11-10-15(13-8-4-5-9-14(13)16)17(19)12-6-2-1-3-7-12/h1-11,18H","pKa1",7.33,25,,"O5","Approximate","C79",,,"1-Naphthol, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6232","Cc1cc(=O)oc2c(C(=O)c3ccccc3)c(O)ccc12","InChI=1S/C17H12O4/c1-10-9-14(19)21-17-12(10)7-8-13(18)15(17)16(20)11-5-3-2-4-6-11/h2-9,18H,1H3","pKa1",6.44,25,"C=0.0001","O5","Approximate","M63",,,"2H-Benzopyran-2-one, 8-benzoyl-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6233","O=C1c2ccccc2C(=O)C1Cc1ccc2c(c1)OCO2","InChI=1S/C17H12O4/c18-16-11-3-1-2-4-12(11)17(19)13(16)7-10-5-6-14-15(8-10)21-9-20-14/h1-6,8,13H,7,9H2","pKa1",5.89,"not_stated","C=0.0001, 1% methanol","O5","Uncertain","S118",,,"1,3-Indandione, 2-(1,3-benzodioxol-5-yl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6234a","C1=CC=CC=2C3=CC=CC=C3C3(C12)[C@H]([C@H]3C(=O)O)C(=O)O","InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)/t13-,14+","pKa1",2.91,10.5,"I=0.097","E3bg","Approximate","H20",,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6234a","C1=CC=CC=2C3=CC=CC=C3C3(C12)[C@H]([C@H]3C(=O)O)C(=O)O","InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)/t13-,14+","pKa2",6.66,10.5,"I=0.097","E3bg","Approximate","H20",,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6234","O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12","InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)","pKa1",2.9,24.9,"I=0.095","E3bg","Approximate","H20",,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6234","O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12","InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)","pKa2",6.54,24.9,"I=0.095","E3bg","Approximate","H20",,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6234","O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12","InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)","pKa1",2.98,25,"I=0.095","E3bg","Approximate","H21",,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6234","O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12","InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)","pKa2",6.78,25,"I=0.095","E3bg","Approximate","H21",,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6234","O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12","InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)","pKa1",3.44,25,"I=0.095","E3bg","Approximate","H21",,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"D2O" +"serjeant6234","O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12","InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)","pKa2",7.14,25,"I=0.095","E3bg","Approximate","H21",,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"D2O" +"serjeant6235","COc1ccc(CC2C(=O)c3ccccc3C2=O)cc1","InChI=1S/C17H14O3/c1-20-12-8-6-11(7-9-12)10-15-16(18)13-4-2-3-5-14(13)17(15)19/h2-9,15H,10H2,1H3","pKa1",5.94,"not_stated","C=0.0001 in 1% methanol","O5","Uncertain","S118",,,"1,3-Indandione, 2-(4-methoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6235","COc1ccc(CC2C(=O)c3ccccc3C2=O)cc1","InChI=1S/C17H14O3/c1-20-12-8-6-11(7-9-12)10-15-16(18)13-4-2-3-5-14(13)17(15)19/h2-9,15H,10H2,1H3","pKa1",4.21,,"1% methanol","O5",,"L46",,,"1,3-Indandione, 2-(4-methoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6236a","C1(=CC=CC=C1)C1([C@@H]([C@@H]1C(=O)O)C(=O)O)C1=CC=CC=C1","InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)/t13-,14+","pKa1",2.25,10.7,"I=0.115, mixed constants","E3bg","Approximate","H20",,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6236a","C1(=CC=CC=C1)C1([C@@H]([C@@H]1C(=O)O)C(=O)O)C1=CC=CC=C1","InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)/t13-,14+","pKa2",9.04,10.7,"I=0.115, mixed constants","E3bg","Approximate","H20",,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6236","O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1","InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)","pKa1",2.22,25,"I=0.115, mixed constants","E3bg","Approximate","H20",,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6236","O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1","InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)","pKa2",8.96,25,"I=0.115, mixed constants","E3bg","Approximate","H20",,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6236","O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1","InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)","pKa1",2.3,25,"I=0.115, mixed constants","E3bg","Approximate","H21",,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6236","O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1","InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)","pKa2",9.2,25,"I=0.115, mixed constants","E3bg","Approximate","H21",,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6236","O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1","InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)","pKa1",2.58,25,"I=0.115, mixed constants","E3bg","Approximate","H21",,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant6236","O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1","InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)","pKa2",9.57,25,"I=0.115, mixed constants","E3bg","Approximate","H21",,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25 (assumed)","D2O" +"serjeant6237","O=C(O)CC(CC(=O)O)(c1ccccc1)c1ccccc1","InChI=1S/C17H16O4/c18-15(19)11-17(12-16(20)21,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)(H,20,21)","pKa1",4.02,25,"C=0.00125, mixed constant","E3bg","Approximate","B146",,,"pentanedioic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6237","O=C(O)CC(CC(=O)O)(c1ccccc1)c1ccccc1","InChI=1S/C17H16O4/c18-15(19)11-17(12-16(20)21,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)(H,20,21)","pKa2",6.81,25,"C=0.00125, mixed constant","E3bg","Approximate","B146",,,"pentanedioic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6238","Cc1cccc2c1[C@H](C(=O)O)[C@@]13CC(=O)[C@@](C)(CC[C@H]21)C3","InChI=1S/C18H20O3/c1-10-4-3-5-11-12-6-7-17(2)9-18(12,8-13(17)19)15(14(10)11)16(20)21/h3-5,12,15H,6-9H2,1-2H3,(H,20,21)/t12-,15-,17+,18-/m1/s1","pKa1",4.24,25,"C=0.00032","E3bg","Approximate","T33",,,"tetracyclo[7.5.1(1,12).O(1,9).O(3,8)]pentadeca-3,5,7-triene-2-carboxylic acid, 12-methyl-13-oxo-","['pubchem_nickname1', 'manual_only_one']",2,"Gibberic acid","serjeant",,"A",, +"serjeant6239","CCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1","InChI=1S/C17H26O3/c1-8-20-15(19)11-9-12(16(2,3)4)14(18)13(10-11)17(5,6)7/h9-10,18H,8H2,1-7H3","pKa1",9.5,25,,"O5","Approximate","C70",,,"phenol, 2,6-di-tert-butyl-4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6240","CCCCCCCC(CCCCCCC)(C(=O)O)C(=O)O","InChI=1S/C17H32O4/c1-3-5-7-9-11-13-17(15(18)19,16(20)21)14-12-10-8-6-4-2/h3-14H2,1-2H3,(H,18,19)(H,20,21)","pKa2",7.45,25,"I=0.1 (KCl), mixed constant","E3bg","Approximate","M77",,,"propanedioic acid, diheptyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6241","N#CC1C(=O)NC(=O)C12c1ccccc1-c1ccccc12","InChI=1S/C17H10N2O2/c18-9-14-15(20)19-16(21)17(14)12-7-3-1-5-10(12)11-6-2-4-8-13(11)17/h1-8,14H,(H,19,20,21)","pK(NH)",5.6,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29",,,"spiro(fluorene-9,3'-pyrrolidine)-4'-carbonitrile, 2',5'-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",,"4% ethanol" +"serjeant6242","O=C(O)c1cc(N=Nc2ccccc2[N+](=O)[O-])c2ccccc2c1O","InChI=1S/C17H11N3O5/c21-16-11-6-2-1-5-10(11)14(9-12(16)17(22)23)19-18-13-7-3-4-8-15(13)20(24)25/h1-9,21H,(H,22,23)","pKa2",11.69,,,"O5",,"M108",,,"2-Naphthoic acid, 1-hydroxy-4-(2-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6243","O=C(O)c1cc(N=Nc2cccc([N+](=O)[O-])c2)c2ccccc2c1O","InChI=1S/C17H11N3O5/c21-16-13-7-2-1-6-12(13)15(9-14(16)17(22)23)19-18-10-4-3-5-11(8-10)20(24)25/h1-9,21H,(H,22,23)","pKa2",10.84,,,"O5",,"M108",,,"2-Naphthoic acid, 1-hydroxy-4-(3-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6244","N#CC1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1","InChI=1S/C17H12N2O2/c18-11-14-15(20)19-16(21)17(14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,(H,19,20,21)","pKa1",5.18,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29,F27",,,"3-Pyrrolidinecarbonitrile, 2,5-dioxo-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant6245","O=C(O)c1ccccc1N=Nc1c(O)ccc2ccccc12","InChI=1S/C17H12N2O3/c20-15-10-9-11-5-1-2-6-12(11)16(15)19-18-14-8-4-3-7-13(14)17(21)22/h1-10,20H,(H,21,22)","pKa2",12,"not_stated","I=0.1 (KCl)","O5","Uncertain","D37",,,"benzoic acid, 2(2-hydroxy-1-naphthylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6246","O=C(O)c1cc(N=Nc2ccccc2)c2ccccc2c1O","InChI=1S/C17H12N2O3/c20-16-13-9-5-4-8-12(13)15(10-14(16)17(21)22)19-18-11-6-2-1-3-7-11/h1-10,20H,(H,21,22)","pKa2",11.4,,,"O5",,"M108",,,"2-Naphthoic acid, 1-hydroxy-4-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6247","CC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1","InChI=1S/C17H13NO3/c1-10(19)18-12-8-6-11(7-9-12)15-16(20)13-4-2-3-5-14(13)17(15)21/h2-9,15H,1H3,(H,18,19)","pKa1",3.82,20,"1% methanol","O5","Approximate","L44","Values in mixed solvents are also given",,"acetamide, N-(4-(1,3-dioxo-indan-2-yl)phenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6249","CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1","InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3","pKaH1",0.28,25,"I=1.0","O5","Uncertain","Z13",,,"2-Pyrazolin-5-one, 4-benzoyl-3-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",, +"serjeant6249","CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1","InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3","pKa1",4.11,25,"I=1.0","O5","Approximate","Z13",,,"2-Pyrazolin-5-one, 4-benzoyl-3-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","25 (assumed)", +"serjeant6249","CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1","InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3","pKa1",4.11,22,"I=1.0(NaClO4)","O",,"Z12",,,"2-Pyrazolin-5-one, 4-benzoyl-3-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant6249","CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1","InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3","pKa1",4.04,20,"C=0.000005-0.00005, I=0.01, mixed constant","O5","Approximate","S78",,,"2-Pyrazolin-5-one, 4-benzoyl-3-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant6250","NC(=O)C1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1","InChI=1S/C17H14N2O3/c18-14(20)13-15(21)19-16(22)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H2,18,20)(H,19,21,22)","pKa1",7.44,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29, F27",,,"3-Pyrrolidinecarboxamide, 2,5-dioxo-4-4-diphenyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant6251","O=C1CC(Cc2ccccc2)(c2ccccc2)C(=O)N1","InChI=1S/C17H15NO2/c19-15-12-17(16(20)18-15,14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,19,20)","pKa1",8.4,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29, F27",,,"2,5-Pyrrolidinedione, 3-benzyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant6252","CC(=O)C(Cc1ccccc1)C(=O)Nc1ccccc1","InChI=1S/C17H17NO2/c1-13(19)16(12-14-8-4-2-5-9-14)17(20)18-15-10-6-3-7-11-15/h2-11,16H,12H2,1H3,(H,18,20)","pKa1",11.89,22,"5% V/V ethanol; mixed constant","O5/E3bg","Uncertain","H38",,,"butanamide, 2-benzyl-3-oxo-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"V/V ethanol;" +"serjeant6253","Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C","InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1","pKa1",9.93,20,"C=0.001","E3bg","Approximate","A17",,,"benzo[g]pteridine-2,4(3H,10H)-dione, 7,8-dimethyl-10-ribityl-","['manual_inconsistent']",1,"Riboflavine","serjeant",,"A",, +"serjeant6256","CC(C)(C)c1cc([N+](C)(C)C)cc(C(C)(C)C)c1O","InChI=1S/C17H29NO/c1-16(2,3)13-10-12(18(7,8)9)11-14(15(13)19)17(4,5)6/h10-11H,1-9H3/p+1","pKa1",9.84,25,"(cation)","O5","Approximate","C70",,,"phenol, 2,6-di-tert-butyl-4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6257","O=C(O)c1cc(N=Nc2ccc(Cl)cc2)c2ccccc2c1O","InChI=1S/C17H11ClN2O3/c18-10-5-7-11(8-6-10)19-20-15-9-14(17(22)23)16(21)13-4-2-1-3-12(13)15/h1-9,21H,(H,22,23)","pKa2",11.25,,,"O5",,"M108",,,"2-Naphthoic acid, 4-(4-chlorophenylazo)-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6258","O=C(O)c1cc(N=Nc2ccc(I)cc2)c2ccccc2c1O","InChI=1S/C17H11IN2O3/c18-10-5-7-11(8-6-10)19-20-15-9-14(17(22)23)16(21)13-4-2-1-3-12(13)15/h1-9,21H,(H,22,23)","pKa2",11.28,,,"O5",,"M108",,,"2-Naphthoic acid, 1-hydroxy-4-(4-iodophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6259","N#Cc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1","InChI=1S/C17H11N3O4S/c18-10-11-1-3-12(4-2-11)19-20-16-7-8-17(21)14-6-5-13(9-15(14)16)25(22,23)24/h1-9,21H,(H,22,23,24)","pKa1",7.81,20,"C=0.000004, I=0.25, mixed constant","O5","Uncertain","R43",,,"2-Naphthalenesulfonic acid, 8-(4-cyanophenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6260","O=S(=O)(O)c1ccc2c(N=Nc3nc4ccccc4s3)c(O)ccc2c1","InChI=1S/C17H11N3O4S2/c21-14-8-5-10-9-11(26(22,23)24)6-7-12(10)16(14)19-20-17-18-13-3-1-2-4-15(13)25-17/h1-9,21H,(H,22,23,24)","pKa1",8.41,25,"Mixed constant","E3bg","Uncertain","N30",,,"2-Naphthalenesulfonic acid, 5-(2-benzothiazolylazo)-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","25+0.5", +"serjeant6262","Nc1c(N=Nc2ccccc2C(=O)O)cc(S(=O)(=O)O)c2ccccc12","InChI=1S/C17H13N3O5S/c18-16-11-6-2-1-5-10(11)15(26(23,24)25)9-14(16)20-19-13-8-4-3-7-12(13)17(21)22/h1-9H,18H2,(H,21,22)(H,23,24,25)","pKa1",3.95,"not_stated","Mixed constant","O5","Uncertain","B159",,,"benzoic acid, 2-(1-amino-4-sulfonaphth-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6263","Cc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1","InChI=1S/C17H14N2O4S/c1-11-2-4-12(5-3-11)18-19-16-8-9-17(20)14-7-6-13(10-15(14)16)24(21,22)23/h2-10,20H,1H3,(H,21,22,23)","pKa1",7.3,20,"C=0.000004, I=0.25, mixed constant","O5","Uncertain","R43",,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-(4-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6264","CC(=O)NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1","InChI=1S/C17H14N4O4S/c1-11(22)21-26(24,25)13-6-4-12(5-7-13)19-20-15-8-9-16(23)17-14(15)3-2-10-18-17/h2-10,23H,1H3,(H,21,22)","pKa1",8.7,,,"O",,"K60a",,,"benzenesulfonamide, N-acetyl-4-(8-hydroxyquinolin-5-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6265","Cc1ccc(O)c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1","InChI=1S/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,20-21H,1H3,(H,22,23,24)","pKa3",8.14,"not_stated","I=0.1 (KCl)","O5","Uncertain","L51",,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-5-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6265","Cc1ccc(O)c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1","InChI=1S/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,20-21H,1H3,(H,22,23,24)","pKa4",12.35,"not_stated","I=0.1 (KCl)","O5","Uncertain","L51",,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-5-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6266","COc1cccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1","InChI=1S/C17H14N2O5S/c1-24-12-4-2-3-11(9-12)18-19-16-7-8-17(20)14-6-5-13(10-15(14)16)25(21,22)23/h2-10,20H,1H3,(H,21,22,23)","pKa1",7.45,20,"C=0.000004, I=0.25, mixed constant","O5","Uncertain","R43",,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-(3-methoxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6267","COc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1","InChI=1S/C17H14N2O5S/c1-24-12-4-2-11(3-5-12)18-19-16-8-9-17(20)14-7-6-13(10-15(14)16)25(21,22)23/h2-10,20H,1H3,(H,21,22,23)","pKa1",7.3,20,"C=0.000004, I=0.25, mixed constant","O5","Uncertain","R43",,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-(4-methoxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6268","COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O","InChI=1S/C17H14N2O9S2/c1-28-13-5-3-2-4-11(13)18-19-16-14(30(25,26)27)7-9-6-10(29(22,23)24)8-12(20)15(9)17(16)21/h2-8,20-21H,1H3,(H,22,23,24)(H,25,26,27)","pKa3",10,25,"I=0.10(KNO3), mixed constant","E3bg","Approximate","N9",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-methoxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6269","C[n+]1ccccc1C=Cc1ccc2cccc(O)c2n1.[Cl-]","InChI=1S/C17H14N2O.ClH/c1-19-12-3-2-6-15(19)11-10-14-9-8-13-5-4-7-16(20)17(13)18-14;/h2-12H,1H3;1H","pK(NH+)",2.7,"not_stated","Mixed constants","O5","Uncertain","F4",,,"1-Methylpyridinium chloride, 2-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6269","C[n+]1ccccc1C=Cc1ccc2cccc(O)c2n1.[Cl-]","InChI=1S/C17H14N2O.ClH/c1-19-12-3-2-6-15(19)11-10-14-9-8-13-5-4-7-16(20)17(13)18-14;/h2-12H,1H3;1H","pK(OH)",9.1,"not_stated","Mixed constants","O5","Uncertain","F4",,,"1-Methylpyridinium chloride, 2-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6270","C[n+]1cccc(C=Cc2ccc3cccc(O)c3n2)c1.[Cl-]","InChI=1S/C17H14N2O.ClH/c1-19-11-3-4-13(12-19)7-9-15-10-8-14-5-2-6-16(20)17(14)18-15;/h2-12H,1H3;1H","pK(NH+)",3.5,"not_stated","Mixed constant","O5","Uncertain","F4",,,"1-Methylpyridinium chloride, 3-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6270","C[n+]1cccc(C=Cc2ccc3cccc(O)c3n2)c1.[Cl-]","InChI=1S/C17H14N2O.ClH/c1-19-11-3-4-13(12-19)7-9-15-10-8-14-5-2-6-16(20)17(14)18-15;/h2-12H,1H3;1H","pK(OH)",9.7,"not_stated","Mixed constant","O5","Uncertain","F4",,,"1-Methylpyridinium chloride, 3-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6271","C[n+]1ccc(C=Cc2ccc3cccc(O)c3n2)cc1.[Cl-]","InChI=1S/C17H14N2O.ClH/c1-19-11-9-13(10-12-19)5-7-15-8-6-14-3-2-4-16(20)17(14)18-15;/h2-12H,1H3;1H","pK(NH+)",2.7,"not_stated","Mixed constant","O5","Uncertain","F4",,,"1-Methylpyridinium chloride, 4-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6271","C[n+]1ccc(C=Cc2ccc3cccc(O)c3n2)cc1.[Cl-]","InChI=1S/C17H14N2O.ClH/c1-19-11-9-13(10-12-19)5-7-15-8-6-14-3-2-4-16(20)17(14)18-15;/h2-12H,1H3;1H","pK(OH)",9.2,"not_stated","Mixed constant","O5","Uncertain","F4",,,"1-Methylpyridinium chloride, 4-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6272","Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1","InChI=1S/C17H15N3O7S2/c1-9-2-4-11(5-3-9)19-20-16-14(29(25,26)27)7-10-6-12(28(22,23)24)8-13(18)15(10)17(16)21/h2-8,21H,18H2,1H3,(H,22,23,24)(H,25,26,27)","pK(OH)",12.64,25,"I=0.1(KNO3), mixed constant","O5","Uncertain","E29",,,"2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-6-(4-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6273","CCN(CC)C(=O)C1CCC[NH+](Cc2cccc([N+](=O)[O-])c2)C1.[Br-]","InChI=1S/C17H25N3O3.BrH/c1-3-19(4-2)17(21)15-8-6-10-18(13-15)12-14-7-5-9-16(11-14)20(22)23;/h5,7,9,11,15H,3-4,6,8,10,12-13H2,1-2H3;1H","pKa1",6.9,25,"C=0.0015","E3bg","Approximate","Q2",,,"piperidinium bromide, 3-diethylcarbamoyl-1-(m-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6274","CCN(CC)C(=O)C1CCC[NH+](Cc2ccc([N+](=O)[O-])cc2)C1.[Br-]","InChI=1S/C17H25N3O3.BrH/c1-3-19(4-2)17(21)15-6-5-11-18(13-15)12-14-7-9-16(10-8-14)20(22)23;/h7-10,15H,3-6,11-13H2,1-2H3;1H","pKa1",6.9,25,"C=0.0015","E3bg","Approximate","Q2",,,"piperidinium bromide, 3-diethylcarbamoyl-1-(p-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6275","CCN(CC)C(=O)C1CCC[NH+](Cc2ccccc2)C1.[Br-]","InChI=1S/C17H26N2O.BrH/c1-3-19(4-2)17(20)16-11-8-12-18(14-16)13-15-9-6-5-7-10-15;/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3;1H","pKa1",7.81,25,"C=0.0015","E3bg","Approximate","Q2",,,"piperidinium bromide, 1-benzyl-3-diethylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6276","CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]","InChI=1S/C17H33NO4.ClH/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4;/h15H,5-14H2,1-4H3;1H","pKa1",3.65,25,"C=0.01 c.m.c.=0.011-0.015 (varies with pH)","E3bg","Approximate","Y5",,,"Trimethyl 3-carboxy-2-decanoyloxypropylammonium chloride","['manual_inconsistent']",1,"Butanoic acid, 3-decanoyloxy-4-trimethylammonio-, chloride","serjeant",,"A",, +"serjeant6277","CCN(CC)C(=O)C1CCC[NH+](Cc2cccc(Cl)c2)C1.[Br-]","InChI=1S/C17H25ClN2O.BrH/c1-3-20(4-2)17(21)15-8-6-10-19(13-15)12-14-7-5-9-16(18)11-14;/h5,7,9,11,15H,3-4,6,8,10,12-13H2,1-2H3;1H","pKa1",7.38,25,"C=0.0015","E3bg","Approximate","Q2",,,"piperidinium bromide, 1-(m-chlorobenzyl)-3-diethyl-","['chemaxon_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant6278","CCN(CC)C(=O)C1CCC[NH+](Cc2ccc(Cl)cc2)C1.[Br-]","InChI=1S/C17H25ClN2O.BrH/c1-3-20(4-2)17(21)15-6-5-11-19(13-15)12-14-7-9-16(18)10-8-14;/h7-10,15H,3-6,11-13H2,1-2H3;1H","pKa1",7.55,25,"C=0.0015","E3bg","Approximate","Q2",,,"piperidinium bromide, 1-(p-chlorobenzyl)-3-diethylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6279","O=C1C=CC(=O)C1C1c2ccccc2Oc2ccccc21","InChI=1S/C18H12O3/c19-13-9-10-14(20)18(13)17-11-5-1-3-7-15(11)21-16-8-4-2-6-12(16)17/h1-10,17-18H","pKa1",9.46,,"1% methanol","O",,"L45",,,"4-Cyclopentene-1,3-dione, 2-(9-xanthenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6280","O=C1C(O)=C(Oc2ccccc2)C(=O)C(O)=C1Oc1ccccc1","InChI=1S/C18H12O6/c19-13-15(21)18(24-12-9-5-2-6-10-12)16(22)14(20)17(13)23-11-7-3-1-4-8-11/h1-10,19,22H","pKa1",2,25,"I=0.5(HCl-NaCl), concentration constants","O5","Uncertain","B42",,,"1,4-Benzoquinone, 2,5-dihydroxy-3,6-diphenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6280","O=C1C(O)=C(Oc2ccccc2)C(=O)C(O)=C1Oc1ccccc1","InChI=1S/C18H12O6/c19-13-15(21)18(24-12-9-5-2-6-10-12)16(22)14(20)17(13)23-11-7-3-1-4-8-11/h1-10,19,22H","pKa2",3,25,"I=0.5(HCl-NaCl), concentration constants","O5","Uncertain","B42",,,"1,4-Benzoquinone, 2,5-dihydroxy-3,6-diphenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6281","Cc1ccc(C(=O)C2C(=O)c3ccccc3C2=O)c(C)c1","InChI=1S/C18H14O3/c1-10-7-8-12(11(2)9-10)16(19)15-17(20)13-5-3-4-6-14(13)18(15)21/h3-9,15H,1-2H3","pKa1",3.8,18,"1% ethanol, mixed constant","O5 or E3d","Uncertain","W25",,,"1,3-Indandione, 2-(2,4-dimethylbenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","18+2","1% ethanol" +"serjeant6283a","COC(=O)[C@@H]1[C@@H](C1(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O","InChI=1S/C18H16O4/c1-22-17(21)15-14(16(19)20)18(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14-15H,1H3,(H,19,20)/t14-,15+/m1/s1","pKa1(H2O cis)",4.43,25,,"E3bg","Approximate","H21",,,"cyclopropanecarboxylic acid, 2-methoxycarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6283","COC(=O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1","InChI=1S/C18H16O4/c1-22-17(21)15-14(16(19)20)18(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14-15H,1H3,(H,19,20)","pKa1",5.17,25,,"E3bg","Approximate","H21",,,"cyclopropanecarboxylic acid, 2-methoxycarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"D2O" +"serjeant6284","COc1ccc(CC2C(=O)c3ccccc3C2=O)cc1OC","InChI=1S/C18H16O4/c1-21-15-8-7-11(10-16(15)22-2)9-14-17(19)12-5-3-4-6-13(12)18(14)20/h3-8,10,14H,9H2,1-2H3","pKa1",5.91,"not_stated","C=0.0001, 1% methanol","O5","Uncertain","S118",,,"1,3-Indandione, 2-(3,4-dimethoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6285","C[C@]12CC[C@@H]3c4ccc(O)cc4C=C[C@H]3[C@@H]1CC[C@@H]2O","InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,14-17,19-20H,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1","pKa1",9.74,25,"C=0.00004, I=0.03","O5","Approximate","K33",,,"Estra-1,3,5(10),6-tetrene-3,17β-diol","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"6-Dehydroestradiol","serjeant",,"A",, +"serjeant6286","C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O","InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1","pKa1",10.91,25,"C=0.00001, I=0.03","O5","Approximate","K33",,,"estra-1,3,5(10)-trien-17-one, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Estrone","serjeant",,"A",, +"serjeant6287","C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[C@H]3[C@@H]1CC[C@@H]2O","InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15,17,19,21H,4-7,9H2,1H3/t12-,13-,15+,17+,18+/m1/s1","pKa1",9.08,25,"C=0.0001, I=0.03","O5","Approximate","K33",,,"estra-1,3,5(10)-trien-6-one, 3,17-dihydroxy-","['manual_inconsistent']",1,"6-Ketoestradiol","serjeant",,"A",, +"serjeant6288","C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O","InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1","pKa1",10.1,25,"C=0.0001, I=0.03","O5","Uncertain","K33",,,"Estra-1,3,5(10)-triene-3,17α-diol","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Estradiol-17α","serjeant",,"A",, +"serjeant6289","C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O","InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1","pKa1",10.08,25,"C=0.00005, I=0.03","O5","Approximate","K33",,,"Estra-1,3,5(10)-triene-3,17β-diol-","['OPSIN_name1', 'chemaxon_nickname1']",2,"Estradiol-17β","serjeant",,"A",, +"serjeant6291","CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1","InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3","pKa1",12.19,25,"Extrapolated value",,"Uncertain","C70",,,"phenol, 2,4,6-tri-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant6292","CCCCCC=CCC=CCCCCCCCC(=O)O","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)","pKa1",5.16,0.7,"Solubility and conductivity determinations",,,"M1",,,"9,12-Octadecadienoic acid","['manual_inconsistent']",1,"Linoleic acid","serjeant",,"A",, +"serjeant6292","CCCCCC=CCC=CCCCCCCCC(=O)O","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)","pKa1",4.77,25,"Solubility and conductivity determinations",,,"M1",,,"9,12-Octadecadienoic acid","['manual_inconsistent']",1,"Linoleic acid","serjeant",,"A",, +"serjeant6293","O=C(O)CCCCCCC[C@@H](O)[C@H](O)CCCCCCCC(=O)O","InChI=1S/C18H34O6/c19-15(11-7-3-1-5-9-13-17(21)22)16(20)12-8-4-2-6-10-14-18(23)24/h15-16,19-20H,1-14H2,(H,21,22)(H,23,24)/t15-,16-/m1/s1","pKa2",5.74,,"Titration of di-K salt. pK1 not determinable due to precipitation of the mono-K salt","E",,"S57",,,"octadecanedioic acid, 9,10-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Phloionic acid","serjeant",,"A",, +"serjeant6294","O=C(O)CCCCCCCC(O)C(O)CCCCCCCCO","InChI=1S/C18H36O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h16-17,19-21H,1-15H2,(H,22,23)","pKa1",4.95,,,"E",,"S57",,,"octadecanoic acid, 9,10,18-trihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Phloionolic acid","serjeant",,"A",, +"serjeant6295","N#CC1C(=O)NC(=O)C1(Cc1ccccc1)c1ccccc1","InChI=1S/C18H14N2O2/c19-12-15-16(21)20-17(22)18(15,14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,15H,11H2,(H,20,21,22)","pKa1",5.38,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29,F27",,,"2,5-Pyrrolidinedione, 3-benzyl-4-cyano-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant6296","Oc1ccc(N=Nc2cc(-c3ccccc3)ccc2O)c(O)c1","InChI=1S/C18H14N2O3/c21-14-7-8-15(18(23)11-14)19-20-16-10-13(6-9-17(16)22)12-4-2-1-3-5-12/h1-11,21-23H","pKa1",6.7,"not_stated","I=0.1(KCl)","O5","Uncertain","D37",,,"1,3-Benzenediol, 4-((2-hydroxy-5-phenyl)phenylazo)-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant6296","Oc1ccc(N=Nc2cc(-c3ccccc3)ccc2O)c(O)c1","InChI=1S/C18H14N2O3/c21-14-7-8-15(18(23)11-14)19-20-16-10-13(6-9-17(16)22)12-4-2-1-3-5-12/h1-11,21-23H","pKa2",8.1,"not_stated","I=0.1(KCl)","O5","Uncertain","D37",,,"1,3-Benzenediol, 4-((2-hydroxy-5-phenyl)phenylazo)-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant6296","Oc1ccc(N=Nc2cc(-c3ccccc3)ccc2O)c(O)c1","InChI=1S/C18H14N2O3/c21-14-7-8-15(18(23)11-14)19-20-16-10-13(6-9-17(16)22)12-4-2-1-3-5-12/h1-11,21-23H","pKa3",11.4,"not_stated","I=0.1(KCl)","O5","Uncertain","D37",,,"1,3-Benzenediol, 4-((2-hydroxy-5-phenyl)phenylazo)-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant6297","Cc1ccccc1N=Nc1cc(C(=O)O)c(O)c2ccccc12","InChI=1S/C18H14N2O3/c1-11-6-2-5-9-15(11)19-20-16-10-14(18(22)23)17(21)13-8-4-3-7-12(13)16/h2-10,21H,1H3,(H,22,23)","pKa2",11.55,,,"O5",,"M108",,,"2-Naphthoic acid, 1-hydroxy-4-(2-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6298","Cc1cccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)c1","InChI=1S/C18H14N2O3/c1-11-5-4-6-12(9-11)19-20-16-10-15(18(22)23)17(21)14-8-3-2-7-13(14)16/h2-10,21H,1H3,(H,22,23)","pKa2",11.43,,,"O5",,"M108",,,"2-Naphthoic acid, 1-hydroxy-4-(3-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6299","Cc1ccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)cc1","InChI=1S/C18H14N2O3/c1-11-6-8-12(9-7-11)19-20-16-10-15(18(22)23)17(21)14-5-3-2-4-13(14)16/h2-10,21H,1H3,(H,22,23)","pKa2",11.49,,,"O5",,"M108",,,"2-Naphthoic acid, 1-hydroxy-4-(4-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6300","COc1ccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)cc1","InChI=1S/C18H14N2O4/c1-24-12-8-6-11(7-9-12)19-20-16-10-15(18(22)23)17(21)14-5-3-2-4-13(14)16/h2-10,21H,1H3,(H,22,23)","pKa2",11.61,,,"O5",,"M108",,,"2-Naphthoic acid, 1-hydroxy-4-(4-methoxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6301","O=C(O)C1C(=O)NC(=O)C1(Cc1ccccc1)c1ccccc1","InChI=1S/C18H15NO4/c20-15-14(16(21)22)18(17(23)19-15,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,21,22)(H,19,20,23)","pK(COOH)",2.97,20,"C=0.0001-0.001, 4% ethanol, mixed constants","E3bg","Uncertain","F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-benzyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",,"4% ethanol" +"serjeant6301","O=C(O)C1C(=O)NC(=O)C1(Cc1ccccc1)c1ccccc1","InChI=1S/C18H15NO4/c20-15-14(16(21)22)18(17(23)19-15,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,21,22)(H,19,20,23)","pK(NH)",9.1,20,"C=0.0001-0.001, 4% ethanol, mixed constants","E3bg","Uncertain","F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-benzyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",,"4% ethanol" +"serjeant6302","NC(=O)C1C(=O)NC(=O)C1(Cc1ccccc1)c1ccccc1","InChI=1S/C18H16N2O3/c19-15(21)14-16(22)20-17(23)18(14,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H2,19,21)(H,20,22,23)","pKa1",7.58,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29, F27",,,"3-Pyrrolidinecarboxamide, 4-benzyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant6303","CN(C)c1ccc(CC2C(=O)c3ccccc3C2=O)cc1","InChI=1S/C18H17NO2/c1-19(2)13-9-7-12(8-10-13)11-16-17(20)14-5-3-4-6-15(14)18(16)21/h3-10,16H,11H2,1-2H3","pKa1","~5.5","not_stated","C=0.0001, 1% methanol","O5","Uncertain","S118",,,"1,3-Indandione, 2-(p-dimethylaminobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6304","O=C1CC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1","InChI=1S/C18H17NO2/c20-16-13-18(17(21)19-16,11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,20,21)","pKa1",8.9,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29, F27",,,"2,5-Pyrrolidinedione, 3,3-dibenzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant6305","C[N+](C)(C)c1ccc(C2C(=O)c3ccccc3C2=O)cc1","InChI=1S/C18H18NO2/c1-19(2,3)13-10-8-12(9-11-13)16-17(20)14-6-4-5-7-15(14)18(16)21/h4-11,16H,1-3H3/q+1","pKa1",2.66,20,"(cation) 1% methanol","O5","Approximate","L44","Values in mixed solvents are also given",,"1,3-Indandione, 2-(p-trimethylammoniophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6306","CC(C)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O","InChI=1S/C18H18N2O2/c1-13(2)16-17(21)19(14-9-5-3-6-10-14)20(18(16)22)15-11-7-4-8-12-15/h3-13,16H,1-2H3","pKa1",5.5,,"No details","O5","Uncertain","B181",,,"3,5-Pyrazolidinedione, 4-isopropyl-1,2-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6307","CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)O)cc1","InChI=1S/C18H18N2O3/c1-20(2)15-10-8-13(9-11-15)12-16(18(22)23)19-17(21)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,19,21)(H,22,23)","pKa1",4.75,"not_stated","C=0.0008","E3bg","Uncertain","K59",,,"propenoic acid, 2-benzoylamino-3-(4-dimethylaminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6308","CC(=O)C(CCc1ccccc1)C(=O)Nc1ccccc1","InChI=1S/C18H19NO2/c1-14(20)17(13-12-15-8-4-2-5-9-15)18(21)19-16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3,(H,19,21)","pKa1",12.25,22,"5% v/v ethanol, mixed constant","O5/E3bg","Uncertain","H38",,,"butanamide, 2-acetyl-4,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"v/v ethanol" +"serjeant6310","COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1O","InChI=1S/C18H20N2O4/c1-23-15-7-3-5-13(17(15)21)11-19-9-10-20-12-14-6-4-8-16(24-2)18(14)22/h3-8,11-12,21-22H,9-10H2,1-2H3","pKaH2",3.3,20,"I=0.3, Theorell-Steinhagen - buffer","O5","Uncertain","S122",,,"Ethylenedinitrilobis(2-hydroxy-3-methoxybenzylidene)","['OPSIN_nickname1', 'manual_only_one']",2,"N,N'-Bis(2-hydroxy-3-methoxybenzylidene)-1,2-diaminoethane","serjeant",,"AH",, +"serjeant6310","COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1O","InChI=1S/C18H20N2O4/c1-23-15-7-3-5-13(17(15)21)11-19-9-10-20-12-14-6-4-8-16(24-2)18(14)22/h3-8,11-12,21-22H,9-10H2,1-2H3","pKaH1",4.4,20,"I=0.3, Theorell-Steinhagen - buffer","O5","Uncertain","S122",,,"Ethylenedinitrilobis(2-hydroxy-3-methoxybenzylidene)","['OPSIN_nickname1', 'manual_only_one']",2,"N,N'-Bis(2-hydroxy-3-methoxybenzylidene)-1,2-diaminoethane","serjeant",,"AH",, +"serjeant6310","COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1O","InChI=1S/C18H20N2O4/c1-23-15-7-3-5-13(17(15)21)11-19-9-10-20-12-14-6-4-8-16(24-2)18(14)22/h3-8,11-12,21-22H,9-10H2,1-2H3","pKa1",7.8,20,"I=0.3, Theorell-Steinhagen - buffer","O5","Uncertain","S122",,,"Ethylenedinitrilobis(2-hydroxy-3-methoxybenzylidene)","['OPSIN_nickname1', 'manual_only_one']",2,"N,N'-Bis(2-hydroxy-3-methoxybenzylidene)-1,2-diaminoethane","serjeant",,"A",, +"serjeant6310","COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1O","InChI=1S/C18H20N2O4/c1-23-15-7-3-5-13(17(15)21)11-19-9-10-20-12-14-6-4-8-16(24-2)18(14)22/h3-8,11-12,21-22H,9-10H2,1-2H3","pKa2",10.9,20,"I=0.3, Theorell-Steinhagen - buffer","O5","Uncertain","S122",,,"Ethylenedinitrilobis(2-hydroxy-3-methoxybenzylidene)","['OPSIN_nickname1', 'manual_only_one']",2,"N,N'-Bis(2-hydroxy-3-methoxybenzylidene)-1,2-diaminoethane","serjeant",,"A",, +"serjeant6312","O=C(O)CN(CCN(CC(=O)O)Cc1ccccn1)Cc1ccccn1","InChI=1S/C18H22N4O4/c23-17(24)13-21(11-15-5-1-3-7-19-15)9-10-22(14-18(25)26)12-16-6-2-4-8-20-16/h1-8H,9-14H2,(H,23,24)(H,25,26)","pKa1",5.63,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","L1",,,"3,6-Diazaoctanedioic acid, 3,6-bis(2-pyridylmethyl)- (Ethylenedinitrilo-NN'-bis(2-pyridylmethyl)-NN'-diacetic acid)-","['manual_no_smiles']",1,,"serjeant",,"A","25 (assumed)", +"serjeant6312","O=C(O)CN(CCN(CC(=O)O)Cc1ccccn1)Cc1ccccn1","InChI=1S/C18H22N4O4/c23-17(24)13-21(11-15-5-1-3-7-19-15)9-10-22(14-18(25)26)12-16-6-2-4-8-20-16/h1-8H,9-14H2,(H,23,24)(H,25,26)","pKa2",8.84,25,"I=0.1(KNO3), concentration constants","E3bg","Approximate","L1",,,"3,6-Diazaoctanedioic acid, 3,6-bis(2-pyridylmethyl)- (Ethylenedinitrilo-NN'-bis(2-pyridylmethyl)-NN'-diacetic acid)-","['manual_no_smiles']",1,,"serjeant",,"A","25 (assumed)", +"serjeant6313b","C1[C@H]([C@@H](CC2=CC=CC=C12)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O","InChI=1S/C18H22N2O8/c21-15(22)7-19(8-16(23)24)13-5-11-3-1-2-4-12(11)6-14(13)20(9-17(25)26)10-18(27)28/h1-4,13-14H,5-10H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/t13-,14-/m1/s1","pKa1",2.2,25,"C=0.001, I=0.1(KNO3)","E3bg, R3g","Very uncertain","Y6",,,"1,2,3,4-Tetrahydronaphthalene-2,3-diyldinitrilotetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A",, +"serjeant6314","CN(C)Cc1cc(-c2ccccc2)cc(CN(C)C)c1O","InChI=1S/C18H24N2O/c1-19(2)12-16-10-15(14-8-6-5-7-9-14)11-17(18(16)21)13-20(3)4/h5-11,21H,12-13H2,1-4H3","pKa1",5.65,25,"I=0.1(KNO3), mixed constant","E3bg","Approximate","E19",,,"phenol, 2,6-bis(dimethylaminomethyl)-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6315","O=C(O)CN(CC(=O)O)C1CC(N(CC(=O)O)CC(=O)O)CC(N(CC(=O)O)CC(=O)O)C1","InChI=1S/C18H27N3O12/c22-13(23)4-19(5-14(24)25)10-1-11(20(6-15(26)27)7-16(28)29)3-12(2-10)21(8-17(30)31)9-18(32)33/h10-12H,1-9H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)","-log(k1k2k3)",6.6,30,"I=0.1(KCl), concentration constants","E3bg, R3d","Approximate","G48",,,"1,3,5-Cyclohexanetriyltrinitrilohexaacetic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"other",, +"serjeant6319","O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1c1ccccc1","InChI=1S/C18H11Cl2NO2/c19-15-9-13(10-16(20)18(15)23)21-12-6-7-17(22)14(8-12)11-4-2-1-3-5-11/h1-10,23H","pKa1",5.8,"not_stated","C=0.00004, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant6320","O=C1C(Br)=CC(=Nc2ccc(O)c(-c3ccccc3)c2)C=C1Br","InChI=1S/C18H11Br2NO2/c19-15-9-13(10-16(20)18(15)23)21-12-6-7-17(22)14(8-12)11-4-2-1-3-5-11/h1-10,22H","pKa1",6.1,"not_stated","C=0.00002, 2% dioxane, mixed constant","O5","Uncertain","K54",,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(6-hydroxybiphenyl-3-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"2% dioxane" +"serjeant6321","O=S(=O)(Nc1nccs1)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1","InChI=1S/C18H13N5O3S2/c24-16-8-7-15(14-2-1-9-19-17(14)16)22-21-12-3-5-13(6-4-12)28(25,26)23-18-20-10-11-27-18/h1-11,24H,(H,20,23)","pKa1",7.15,,,"O",,"K60a",,,"benzenesulfonamide, 4-(8-hydroxyquinolin-5-ylazo)-N-(1,3-thiazol-2-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6322","CC(=O)c1cccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1","InChI=1S/C18H14N2O5S/c1-11(21)12-3-2-4-13(9-12)19-20-17-7-8-18(22)15-6-5-14(10-16(15)17)26(23,24)25/h2-10,22H,1H3,(H,23,24,25)","pKa1",7.48,20,"C=0.000004, I=0.25, mixed constant","O5","Uncertain","R43",,,"2-Naphthalenesulfonic acid, 8-(3-acetylphenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6323","CC(=O)c1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1","InChI=1S/C18H14N2O5S/c1-11(21)12-2-4-13(5-3-12)19-20-17-8-9-18(22)15-7-6-14(10-16(15)17)26(23,24)25/h2-10,22H,1H3,(H,23,24,25)","pKa1",7.94,20,"C=0.000004, I=0.25, mixed constant","O5","Uncertain","R43",,,"2-Naphthalenesulfonic acid, 8-(4-acetylphenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6324","O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O","InChI=1S/C18H14N2O11S2/c21-12-7-10(32(25,26)27)5-9-6-14(33(28,29)30)17(18(24)16(9)12)20-19-11-3-1-2-4-13(11)31-8-15(22)23/h1-7,21,24H,8H2,(H,22,23)(H,25,26,27)(H,28,29,30)","pK(COOH)",2.99,25,"I=0.1(NaClO4), mixed constants","O5","Approximate","M90, T49",,,"acetic acid, 2-[2-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenoxy]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6324","O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O","InChI=1S/C18H14N2O11S2/c21-12-7-10(32(25,26)27)5-9-6-14(33(28,29)30)17(18(24)16(9)12)20-19-11-3-1-2-4-13(11)31-8-15(22)23/h1-7,21,24H,8H2,(H,22,23)(H,25,26,27)(H,28,29,30)","pK(OH)",9.76,25,"I=0.1(NaClO4), mixed constants","O5","Approximate","M90, T49",,,"acetic acid, 2-[2-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenoxy]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6325","O=C(O)COc1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1","InChI=1S/C18H14N2O11S2/c21-13-7-12(32(25,26)27)4-9-5-14(33(28,29)30)17(18(24)16(9)13)20-19-10-2-1-3-11(6-10)31-8-15(22)23/h1-7,21,24H,8H2,(H,22,23)(H,25,26,27)(H,28,29,30)","pK(OH)",9.48,25,"C=0.00005, I=0.1(NaClO4), mixed constant","O5","Uncertain","T50",,,"2-[3-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenoxy]- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6326","O=C(O)COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1","InChI=1S/C18H14N2O11S2/c21-13-7-12(32(25,26)27)5-9-6-14(33(28,29)30)17(18(24)16(9)13)20-19-10-1-3-11(4-2-10)31-8-15(22)23/h1-7,21,24H,8H2,(H,22,23)(H,25,26,27)(H,28,29,30)","pK(COOH)",3.04,25,"C=0.00005, I=0.1(NaClO4), mixed constants","O5","Uncertain","T50",,,"2-[4-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenoxy]- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6326","O=C(O)COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1","InChI=1S/C18H14N2O11S2/c21-13-7-12(32(25,26)27)5-9-6-14(33(28,29)30)17(18(24)16(9)13)20-19-10-1-3-11(4-2-10)31-8-15(22)23/h1-7,21,24H,8H2,(H,22,23)(H,25,26,27)(H,28,29,30)","pK(OH)",9.03,25,"C=0.00005, I=0.1(NaClO4), mixed constants","O5","Uncertain","T50",,,"2-[4-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenoxy]- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6328","O=C(O)C(O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1","InChI=1S/C18H14N2O11S2/c21-12-7-11(32(26,27)28)5-9-6-13(33(29,30)31)15(17(23)14(9)12)20-19-10-3-1-2-8(4-10)16(22)18(24)25/h1-7,16,21-23H,(H,24,25)(H,26,27,28)(H,29,30,31)","pKa3(COOH)",3.4,7,"Mixed constants","O5","Uncertain","T47",,,"acetic acid, 2-[3-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenyl]-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","7-9", +"serjeant6328","O=C(O)C(O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1","InChI=1S/C18H14N2O11S2/c21-12-7-11(32(26,27)28)5-9-6-13(33(29,30)31)15(17(23)14(9)12)20-19-10-3-1-2-8(4-10)16(22)18(24)25/h1-7,16,21-23H,(H,24,25)(H,26,27,28)(H,29,30,31)","pKa4(OH)",9.7,7,"Mixed constants","O5","Uncertain","T47",,,"acetic acid, 2-[3-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenyl]-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","7-9", +"serjeant6329","O=C(O)C(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1","InChI=1S/C18H14N2O11S2/c21-12-7-11(32(26,27)28)5-9-6-13(33(29,30)31)15(17(23)14(9)12)20-19-10-3-1-8(2-4-10)16(22)18(24)25/h1-7,16,21-23H,(H,24,25)(H,26,27,28)(H,29,30,31)","pKa3(COOH)",3.9,7,"Mixed constants","O5","Uncertain","T47",,,"acetic acid, 2-[4-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenyl]-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","7-9", +"serjeant6329","O=C(O)C(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1","InChI=1S/C18H14N2O11S2/c21-12-7-11(32(26,27)28)5-9-6-13(33(29,30)31)15(17(23)14(9)12)20-19-10-3-1-8(2-4-10)16(22)18(24)25/h1-7,16,21-23H,(H,24,25)(H,26,27,28)(H,29,30,31)","pKa4(OH)",9.2,7,"Mixed constants","O5","Uncertain","T47",,,"acetic acid, 2-[4-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenyl]-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","7-9", +"serjeant6330","O=S(=O)(O)c1cccc(P(c2ccccc2)c2ccccc2)c1","InChI=1S/C18H15O3PS/c19-23(20,21)18-13-7-12-17(14-18)22(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14H,(H,19,20,21)","pKa2",0.13,25,"C=0.000123, I->0(HClO4)","O5","Uncertain","W47",," Protonation on phosphorus atom; compound undergoes self-association when C> 0.01. pK varies linearly with concentration of HClO4; pK’ = 0.13+0.5c_(HClO4)","benzenesulfonic acid, 3-diphenylphosphino-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"HClO4" +"serjeant6331","CC(=O)Nc1c(N=Nc2ccccc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12","InChI=1S/C18H15N3O8S2/c1-10(22)19-18-16-11(7-13(9-14(16)23)30(24,25)26)8-15(31(27,28)29)17(18)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)","pK(OH)",10.65,25,"I=0.1(KNO3), mixed constant","O5","Uncertain","E29",,,"2,7-Naphthalenedisulfonic acid, 4-acetylamino-5-hydroxy-3-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6332","CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1","InChI=1S/C18H16N4O8S2/c1-9(23)20-11-2-4-12(5-3-11)21-22-17-15(32(28,29)30)7-10-6-13(31(25,26)27)8-14(19)16(10)18(17)24/h2-8,24H,19H2,1H3,(H,20,23)(H,25,26,27)(H,28,29,30)","pK(OH)",12.49,25,"I=0.1(KNO3), mixed constant","O5","Uncertain","E29",,,"2,7-Naphthalenedisulfonic acid, 6-(4-acetylaminophenylazo)-4-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6335","CCN(CC)C(=O)C1CCC[NH+](Cc2cccc(C)c2)C1.[Br-]","InChI=1S/C18H28N2O.BrH/c1-4-20(5-2)18(21)17-10-7-11-19(14-17)13-16-9-6-8-15(3)12-16;/h6,8-9,12,17H,4-5,7,10-11,13-14H2,1-3H3;1H","pKa1",7.86,25,"C=0.0015","E3bg","Approximate","Q2",,,"piperidinium bromide, 3-diethylcarbamoyl-1-(m-methylbenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6336","CCN(CC)C(=O)C1CCC[NH+](Cc2ccc(C)cc2)C1.[Br-]","InChI=1S/C18H28N2O.BrH/c1-4-20(5-2)18(21)17-7-6-12-19(14-17)13-16-10-8-15(3)9-11-16;/h8-11,17H,4-7,12-14H2,1-3H3;1H","pKa1",7.91,25,"C=0.0015","E3bg","Approximate","Q2",,,"piperidinium bromide, 3-diethylcarbamoyl-1-(p-methylbenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6337","CCN(CC)C(=O)C1CCC[NH+](Cc2cccc(OC)c2)C1.[Br-]","InChI=1S/C18H28N2O2.BrH/c1-4-20(5-2)18(21)16-9-7-11-19(14-16)13-15-8-6-10-17(12-15)22-3;/h6,8,10,12,16H,4-5,7,9,11,13-14H2,1-3H3;1H","pKa1",7.71,25,"C=0.0015","E3bg","Approximate","Q2",,,"piperidinium bromide, 3-diethylcarbamoyl-1-(m-methoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6338","CCN(CC)C(=O)C1CCC[NH+](Cc2ccc(OC)cc2)C1.[Br-]","InChI=1S/C18H28N2O2.BrH/c1-4-20(5-2)18(21)16-7-6-12-19(14-16)13-15-8-10-17(22-3)11-9-15;/h8-11,16H,4-7,12-14H2,1-3H3;1H","pKa1",7.98,25,"C=0.0015","E3bg","Approximate","Q2",,,"piperidinium bromide, 3-diethylcarbamoyl-1-(p-methoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6340","O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)(O)O)c1","InChI=1S/C18H15AsN6O8S/c26-19(27,28)17-11-15(25(29)30)7-10-18(17)23-24-22-14-3-1-12(2-4-14)20-21-13-5-8-16(9-6-13)34(31,32)33/h1-11H,(H,22,23)(H2,26,27,28)(H,31,32,33)","pKa1",5.1,20,"I=0.08(KCl)","E3bg","Uncertain","P10",,,"benzenesulfonic acid, 4-((4-(3-(2-arsono-4-nitrophenyl)-2-triazeno)phenyl)azo)-","['manual_inconsistent']",1,"Sulfarsazen; Azobenzene-4-sulfonic acid, 4'-(3-(2-arsono-4-nitrphenyl)-2-triazeno)","serjeant",,"A",, +"serjeant6340","O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)(O)O)c1","InChI=1S/C18H15AsN6O8S/c26-19(27,28)17-11-15(25(29)30)7-10-18(17)23-24-22-14-3-1-12(2-4-14)20-21-13-5-8-16(9-6-13)34(31,32)33/h1-11H,(H,22,23)(H2,26,27,28)(H,31,32,33)","pKa2",8.5,20,"I=0.08(KCl)","E3bg","Uncertain","P10",,,"benzenesulfonic acid, 4-((4-(3-(2-arsono-4-nitrophenyl)-2-triazeno)phenyl)azo)-","['manual_inconsistent']",1,"Sulfarsazen; Azobenzene-4-sulfonic acid, 4'-(3-(2-arsono-4-nitrphenyl)-2-triazeno)","serjeant",,"A",, +"serjeant6340","O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)(O)O)c1","InChI=1S/C18H15AsN6O8S/c26-19(27,28)17-11-15(25(29)30)7-10-18(17)23-24-22-14-3-1-12(2-4-14)20-21-13-5-8-16(9-6-13)34(31,32)33/h1-11H,(H,22,23)(H2,26,27,28)(H,31,32,33)","pKa3",11.7,20,"I=0.08(KCl)","E3bg","Uncertain","P10",,,"benzenesulfonic acid, 4-((4-(3-(2-arsono-4-nitrophenyl)-2-triazeno)phenyl)azo)-","['manual_inconsistent']",1,"Sulfarsazen; Azobenzene-4-sulfonic acid, 4'-(3-(2-arsono-4-nitrphenyl)-2-triazeno)","serjeant",,"A",, +"serjeant6341","O=C1c2ccccc2C(=O)C1c1cccc2ccccc12","InChI=1S/C19H12O2/c20-18-15-9-3-4-10-16(15)19(21)17(18)14-11-5-7-12-6-1-2-8-13(12)14/h1-11,17H","pKa1",3.74,20,,"O5",,"S142",,,"1,3-Indandione, 2-(1-naphthyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant6342","O=C1c2ccccc2C(=O)C1c1ccc2ccccc2c1","InChI=1S/C19H12O2/c20-18-15-7-3-4-8-16(15)19(21)17(18)14-10-9-12-5-1-2-6-13(12)11-14/h1-11,17H","pKa1",3.74,20,,"O5",,"S142",,,"1,3-Indandione, 2-(2-naphthyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant6344","O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3O)c-2cc1O","InChI=1S/C19H12O6/c20-12-4-2-1-3-9(12)19-10-5-13(21)15(23)7-17(10)25-18-8-16(24)14(22)6-11(18)19/h1-8,20-23H","pKaH1",3.51,25,"C=0.00002, extrapolated to I=0 from values in LiCl solutions","O5","Approximate","N22",,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(2-hydroxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"AH",,"LiCl" +"serjeant6344","O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3O)c-2cc1O","InChI=1S/C19H12O6/c20-12-4-2-1-3-9(12)19-10-5-13(21)15(23)7-17(10)25-18-8-16(24)14(22)6-11(18)19/h1-8,20-23H","pKa2",6.25,25,"C=0.00002, extrapolated to I=0 from values in LiCl solutions","O5","Approximate","N22",,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(2-hydroxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",,"LiCl" +"serjeant6345","O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1","InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H","pKa1",3.11,,,"O",,"L43",,,"2,5-Cyclohexadien-1-one, 4-[bis(p-hydroxyphenyl)]methylene-","['OPSIN_name1', 'cirpy_nickname1', 'cirpy_nickname2', 'pubchem_nickname1', 'pubchem_nickname2', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Aurin; Rosolic acid","serjeant",,"A",, +"serjeant6345","O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1","InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H","pKa2",8.62,,,"O",,"L43",,,"2,5-Cyclohexadien-1-one, 4-[bis(p-hydroxyphenyl)]methylene-","['OPSIN_name1', 'cirpy_nickname1', 'cirpy_nickname2', 'pubchem_nickname1', 'pubchem_nickname2', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Aurin; Rosolic acid","serjeant",,"A",, +"serjeant6356","O=c1cc2oc3cc(O)c(O)cc3c(-c3ccc([N+](=O)[O-])cc3)c-2cc1O","InChI=1S/C19H11NO7/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-1-3-10(4-2-9)20(25)26/h1-8,21-23H","pKaH1",2.26,,"10% ethanol, pk1 (protonated species)","O",,"N23",,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"AH",,"10% ethanol" +"serjeant6356","O=c1cc2oc3cc(O)c(O)cc3c(-c3ccc([N+](=O)[O-])cc3)c-2cc1O","InChI=1S/C19H11NO7/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-1-3-10(4-2-9)20(25)26/h1-8,21-23H","pKa1",6.06,,"10% ethanol, pk1 (protonated species)","O",,"N23",,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"10% ethanol" +"serjeant6356","O=c1cc2oc3cc(O)c(O)cc3c(-c3ccc([N+](=O)[O-])cc3)c-2cc1O","InChI=1S/C19H11NO7/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-1-3-10(4-2-9)20(25)26/h1-8,21-23H","pKa2",9.95,,"10% ethanol, pk1 (protonated species)","O",,"N23",,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"10% ethanol" +"serjeant6356","O=c1cc2oc3cc(O)c(O)cc3c(-c3ccc([N+](=O)[O-])cc3)c-2cc1O","InChI=1S/C19H11NO7/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-1-3-10(4-2-9)20(25)26/h1-8,21-23H","pKa3",11.6,,"10% ethanol, pk1 (protonated species)","O",,"N23",,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",,"10% ethanol" +"serjeant6358","O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21","InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H","pKa1",1.33,,,"O",,"P72",,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,"Phenol red","serjeant",,"A",, +"serjeant6358","O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21","InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H","pKa2",7.92,,,"O",,"P72",,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,"Phenol red","serjeant",,"A",, +"serjeant6358","O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21","InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H","pKa1",1.03,,"Conditions not stated","O5","Uncertain","G61",,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,"Phenol red","serjeant",,"A",, +"serjeant6358","O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21","InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H","pKa2",8.98,25,"C=0.00002","O5","Approximate","S56",,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,"Phenol red","serjeant",,"A",, +"serjeant6358","O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21","InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H","pKa2",7.66,25,"I=0.15(NaCl), mixed constant","O5","Approximate","S56",,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,"Phenol red","serjeant",,"A",, +"serjeant6358","O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21","InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H","pKa2",7.57,37,"I=0.15(NaCl), mixed constant","O5","Approximate","S56",,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,"Phenol red","serjeant",,"A",, +"serjeant6361","N#CC1C(=O)NC(=O)C1(Cc1ccccc1)Cc1ccccc1","InChI=1S/C19H16N2O2/c20-13-16-17(22)21-18(23)19(16,11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10,16H,11-12H2,(H,21,22,23)","pKa1",5.8,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29, F30",,,"3-Pyrrolidinecarbonitrile, 4,4-dibenzyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant6362","O=C(O)C1C(=O)NC(=O)C1(Cc1ccccc1)Cc1ccccc1","InChI=1S/C19H17NO4/c21-16-15(17(22)23)19(18(24)20-16,11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,22,23)(H,20,21,24)","pKa1",3.09,20,"In 4% ethanol","E3bg","Uncertain","F30",,,"3-Pyrrolidinecarboxylic acid, 4,4-dibenzyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"4% ethanol" +"serjeant6363","NC(=O)C1C(=O)NC(=O)C1(Cc1ccccc1)Cc1ccccc1","InChI=1S/C19H18N2O3/c20-16(22)15-17(23)21-18(24)19(15,11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H2,20,22)(H,21,23,24)","pK(NH)",7.51,20,"C=0.0001-0.001, 4% ethanol, mixed constant","E3bg","Uncertain","F29,F30",,,"3-Pyrrolidinecarboxamide, 4,4-dibenzyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",,"4% ethanol" +"serjeant6364","CCCCC1C(=O)N(c2ccccc2)N(c2ccc([N+](=O)[O-])cc2)C1=O","InChI=1S/C19H19N3O4/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(13-11-15)22(25)26/h4-8,10-13,17H,2-3,9H2,1H3","pKa1",3.2,,"Conditions not stated","O5","Uncertain","B181",,,"3,5-Pyrazolidinedione, 4-butyl-1-(4-nitrophenyl)-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6366","CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O","InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3","pKa1",4.5,,"Conditions not stated","O5","Uncertain","B181",,,"3,5-Pyrazolidinedione, 4-butyl-1,2-diphenyl-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,"Phenylbutazone","serjeant",,"A",, +"serjeant6367","CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O","InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3","pKa1",4.7,,"Conditions not stated","O5","Uncertain","B181",,,"3,5-Pyrazolidinedione, 4-butyl-1-(4-hydroxyphenyl)-2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant6368","CC(O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O","InChI=1S/C19H20N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,14,17,22H,12-13H2,1H3","pKa1",4,,"Conditions not stated","O5","Uncertain","B181",,,"3,5-Pyrazolidinedione, 4-(3-hydroxybutyl)-1,2-diphenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant6369","CC(=O)NCC(=O)NC(Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(=O)O","InChI=1S/C19H23N5O5/c1-13(25)20-8-17(26)23-16(19(29)21-9-18(27)28)7-15-11-24(12-22-15)10-14-5-3-2-4-6-14/h2-6,11-12,16H,7-10H2,1H3,(H,20,25)(H,21,29)(H,23,26)(H,27,28)","pKaH1",3.3,25,"I=0.16(KCl)","E3bg","Approximate","B153",,,"3,6,9-Triazaundecanoic acid, 5-(1-benzylimidazol-4-yl)methyl-4,7,10-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant6369","CC(=O)NCC(=O)NC(Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(=O)O","InChI=1S/C19H23N5O5/c1-13(25)20-8-17(26)23-16(19(29)21-9-18(27)28)7-15-11-24(12-22-15)10-14-5-3-2-4-6-14/h2-6,11-12,16H,7-10H2,1H3,(H,20,25)(H,21,29)(H,23,26)(H,27,28)","pKa1",6.37,25,"I=0.16(KCl)","E3bg","Approximate","B153",,,"3,6,9-Triazaundecanoic acid, 5-(1-benzylimidazol-4-yl)methyl-4,7,10-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6370","O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21","InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H","pKa2",3.62,,,"O",,"P72",,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2,6-dibromophenol), S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,"Bromophenol blue","serjeant",,"A",, +"serjeant6372","O=S1(=O)OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2ccccc21","InChI=1S/C19H12Br2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H","pKa1",1.51,,,"O",,"P72",,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromophenol), S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,"Bromophenol red","serjeant",,"A",, +"serjeant6372","O=S1(=O)OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2ccccc21","InChI=1S/C19H12Br2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H","pKa2",6.89,,,"O",,"P72",,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromophenol), S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,"Bromophenol red","serjeant",,"A",, +"serjeant6373","O=S(=O)(O)c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1","InChI=1S/C19H13N3O7S2/c23-19-16(31(27,28)29)10-12-9-13(30(24,25)26)6-7-14(12)18(19)22-21-15-5-1-3-11-4-2-8-20-17(11)15/h1-10,23H,(H,24,25,26)(H,27,28,29)","pKa2",1.48,20,"C=0.0001, I=0.1, mixed constants","O5","Very uncertain","B33",,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(quinolin-8-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6373","O=S(=O)(O)c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1","InChI=1S/C19H13N3O7S2/c23-19-16(31(27,28)29)10-12-9-13(30(24,25)26)6-7-14(12)18(19)22-21-15-5-1-3-11-4-2-8-20-17(11)15/h1-10,23H,(H,24,25,26)(H,27,28,29)","pKa3(OH)",11.49,20,"C=0.0001, I=0.1, mixed constants","O5","Very uncertain","B33",,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(quinolin-8-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6374","CCc1nc(NS(=O)(=O)c2ccc(N=Nc3ccc(O)c4ncccc34)cc2)ns1","InChI=1S/C19H16N6O3S2/c1-2-17-21-19(24-29-17)25-30(27,28)13-7-5-12(6-8-13)22-23-15-9-10-16(26)18-14(15)4-3-11-20-18/h3-11,26H,2H2,1H3,(H,24,25)","pKa1",7.7,,,"O",,"K60a",,,"benzenesulfonamide, N-(5-ethyl-1,2,4-thiadiazol-3-yl)-4-(8-hydroxyquinolin-5-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6376","CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(C)cc3)c(O)c12","InChI=1S/C19H17N3O8S2/c1-10-3-5-13(6-4-10)21-22-18-16(32(28,29)30)8-12-7-14(31(25,26)27)9-15(20-11(2)23)17(12)19(18)24/h3-9,24H,1-2H3,(H,20,23)(H,25,26,27)(H,28,29,30)","pK(OH)",10.43,25,"I=0.1(KNO3), mixed constant","O5","Approximate","E29",,,"2,7-Naphthalenedisulfonic acid, 4-acetylamino-5-hydroxy-6-(4-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6377","CCc1ccc(C=Cc2ccc(O)c3ncccc23)[n+](C)c1.[I-]","InChI=1S/C19H18N2O.HI/c1-3-14-6-9-16(21(2)13-14)10-7-15-8-11-18(22)19-17(15)5-4-12-20-19;/h4-13H,3H2,1-2H3;1H","pK(NH+)",3.8,"not_stated","Mixed constants","O5","Uncertain","F4",,,"1-Methylpyridinium iodide, 3-ethyl-6-(2-(8-hydroxy-5-quinolyl)vinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6377","CCc1ccc(C=Cc2ccc(O)c3ncccc23)[n+](C)c1.[I-]","InChI=1S/C19H18N2O.HI/c1-3-14-6-9-16(21(2)13-14)10-7-15-8-11-18(22)19-17(15)5-4-12-20-19;/h4-13H,3H2,1-2H3;1H","pK(OH)",7.9,"not_stated","Mixed constants","O5","Uncertain","F4",,,"1-Methylpyridinium iodide, 3-ethyl-6-(2-(8-hydroxy-5-quinolyl)vinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6380","O=C1c2ccccc2C(=O)C1Cc1cccc2ccccc12","InChI=1S/C20H14O2/c21-19-16-10-3-4-11-17(16)20(22)18(19)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11,18H,12H2","pKa1",5.32,"not_stated","C=0.0001, 1% methanol","O5","Uncertain","S118",,,"1,3-Indandione, 2-(1-naphthyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6381","CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C","InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1","pKa1",5.7,20,"Titration of Na-salt below c.m.c","E3bg","Uncertain","N43",,,"Dehydroabietic acid","['cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant6382","CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1","InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1","pKa1",6.4,20,"Titration of Na-salt below c.m.c","E3bg","Uncertain","N43",,,"Abietic acid","['cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant6382","CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1","InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1","pKa1",5.27,,"Titration of Na-salt below c.m.c",,,"S119",,,"Abietic acid","['cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant6383","O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)c(Oc3ccc(S(=O)(=O)O)cc3)c(O)c21","InChI=1S/C20H12O11S2/c21-15-11-3-1-2-4-12(11)16(22)14-13(15)17(23)19(20(18(14)24)33(28,29)30)31-9-5-7-10(8-6-9)32(25,26)27/h1-8,23-24H,(H,25,26,27)(H,28,29,30)","pKa3",7.3,23,"I=0.1(KNO3), mixed constants","O5","Uncertain","O29",,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-3-(4-sulfophenoxy)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant6383","O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)c(Oc3ccc(S(=O)(=O)O)cc3)c(O)c21","InChI=1S/C20H12O11S2/c21-15-11-3-1-2-4-12(11)16(22)14-13(15)17(23)19(20(18(14)24)33(28,29)30)31-9-5-7-10(8-6-9)32(25,26)27/h1-8,23-24H,(H,25,26,27)(H,28,29,30)","pKa4","~12.4",23,"I=0.1(KNO3), mixed constants","O5","Uncertain","O29",,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-3-(4-sulfophenoxy)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A","23 (assumed)", +"serjeant6384","O=P(O)(Oc1ccc2ccccc2c1)Oc1ccc2ccccc2c1","InChI=1S/C20H15O4P/c21-25(22,23-19-11-9-15-5-1-3-7-17(15)13-19)24-20-12-10-16-6-2-4-8-18(16)14-20/h1-14H,(H,21,22)","pKa1",0.74,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant","DIS","Uncertain","K56",,,"Di-(2-naphthyl) hydrogen phosphate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20+2", +"serjeant6386","CCOC(=O)c1ccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)cc1","InChI=1S/C20H16N2O5/c1-2-27-20(26)12-7-9-13(10-8-12)21-22-17-11-16(19(24)25)18(23)15-6-4-3-5-14(15)17/h3-11,23H,2H2,1H3,(H,24,25)","pKa2",11.1,,,"O5",,"M108",,,"2-Naphthoic acid, 4-(4-ethoxycarbonylphenylazo)-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6388","CCN(CC)c1ccc(CC2C(=O)c3ccccc3C2=O)cc1","InChI=1S/C20H21NO2/c1-3-21(4-2)15-11-9-14(10-12-15)13-18-19(22)16-7-5-6-8-17(16)20(18)23/h5-12,18H,3-4,13H2,1-2H3","pKa1",5.75,"not_stated","C=0.0001, 1% methanol","O5","Uncertain","S118",,,"1,3-Indandione, 2-(4-diethylaminobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",,"1% methanol" +"serjeant6390","O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)","pKaH2",2.6,20,"I=0.1(KNO3)","E3bg","Uncertain","A55",," Concentration constants","(Dodecamethylenedinitrilo)tetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"AH",, +"serjeant6390","O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)","pKaH1",2.6,20,"I=0.1(KNO3)","E3bg","Uncertain","A55",," Concentration constants","(Dodecamethylenedinitrilo)tetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"AH",, +"serjeant6390","O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)","pKa1",9.96,20,"I=0.1(KNO3)","E3bg","Approximate","A55",," Concentration constants","(Dodecamethylenedinitrilo)tetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","20 (assumed)", +"serjeant6390","O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)","pKa2",10.55,20,"I=0.1(KNO3)","E3bg","Approximate","A55",," Concentration constants","(Dodecamethylenedinitrilo)tetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","20 (assumed)", +"serjeant6390","O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)","pKaH2",2.5,20,"I=0.1(KNO3)","E3bg","Uncertain","A55",," Concentration constants","(Dodecamethylenedinitrilo)tetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"AH","20 (assumed)", +"serjeant6390","O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)","pKaH1",2.5,20,"I=0.1(KNO3)","E3bg","Uncertain","A55",," Concentration constants","(Dodecamethylenedinitrilo)tetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"AH","20 (assumed)", +"serjeant6390","O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)","pKa1",9.95,20,"I=0.1(KNO3)","E3bg","Approximate","A55",," Concentration constants","(Dodecamethylenedinitrilo)tetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","20 (assumed)", +"serjeant6390","O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O","InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)","pKa2",10.62,20,"I=0.1(KNO3)","E3bg","Approximate","A55",," Concentration constants","(Dodecamethylenedinitrilo)tetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,"serjeant",,"A","20 (assumed)", +"serjeant6392","O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1","InChI=1S/C20H13N3O7S/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25/h1-10,24-25H,(H,28,29,30)","pKa2",5.81,25,"C=0.000002, by extrapolation from values in dioxan/water mixtures","O5","Uncertain","C68",," (Reference S41 gives structure of Eriochrome Black T as the 8-nitro compound)","1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-7-nitro-","['manual_inconsistent']",1,"C I Mordant Black 11; Eriochrome Black T","serjeant",,"A",, +"serjeant6392","O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1","InChI=1S/C20H13N3O7S/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25/h1-10,24-25H,(H,28,29,30)","pKa2",6.3,"not_stated","I=0.008","O5","Uncertain","S41",," (Reference S41 gives structure of Eriochrome Black T as the 8-nitro compound)","1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-7-nitro-","['manual_inconsistent']",1,"C I Mordant Black 11; Eriochrome Black T","serjeant",,"A",, +"serjeant6392","O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1","InChI=1S/C20H13N3O7S/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25/h1-10,24-25H,(H,28,29,30)","pKa3",11.55,"not_stated","I=0.008","O5","Uncertain","S41",," (Reference S41 gives structure of Eriochrome Black T as the 8-nitro compound)","1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-7-nitro-","['manual_inconsistent']",1,"C I Mordant Black 11; Eriochrome Black T","serjeant",,"A",, +"serjeant6394","O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c12","InChI=1S/C20H13N3O7S/c24-15-9-8-11-4-1-2-5-12(11)19(15)21-22-20-13-6-3-7-14(23(26)27)18(13)17(10-16(20)25)31(28,29)30/h1-10,24-25H,(H,28,29,30)","pKa2",6.2,"not_stated","I=0.008","O5","Uncertain","S41",,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,"Erichrome Black A","serjeant",,"A",, +"serjeant6394","O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c12","InChI=1S/C20H13N3O7S/c24-15-9-8-11-4-1-2-5-12(11)19(15)21-22-20-13-6-3-7-14(23(26)27)18(13)17(10-16(20)25)31(28,29)30/h1-10,24-25H,(H,28,29,30)","pKa3",13,"not_stated","I=0.008","O5","Uncertain","S41",,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,"Erichrome Black A","serjeant",,"A",, +"serjeant6394","O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c12","InChI=1S/C20H13N3O7S/c24-15-9-8-11-4-1-2-5-12(11)19(15)21-22-20-13-6-3-7-14(23(26)27)18(13)17(10-16(20)25)31(28,29)30/h1-10,24-25H,(H,28,29,30)","pKa2",6.22,25,"C=0.000002, by extrapolation from values in dioxan/water mixtures","O5","Uncertain","C68",,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,"Erichrome Black A","serjeant",,"A",, +"serjeant6394","O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c12","InChI=1S/C20H13N3O7S/c24-15-9-8-11-4-1-2-5-12(11)19(15)21-22-20-13-6-3-7-14(23(26)27)18(13)17(10-16(20)25)31(28,29)30/h1-10,24-25H,(H,28,29,30)","pKa3",13.1,25,"C=0.0000025 in (CH3)4NOH","O7","Uncertain","C68",,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,"Erichrome Black A","serjeant",,"A","25 (assumed)", +"serjeant6395","O=S(=O)(O)c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12","InChI=1S/C20H14N2O5S/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24/h1-11,23-24H,(H,25,26,27)","pKa2",6.2,"not_stated","I=0.008","O5","Uncertain","S41",,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,"CI Mordant Black 3; Erichrome Black B","serjeant",,"A",, +"serjeant6395","O=S(=O)(O)c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12","InChI=1S/C20H14N2O5S/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24/h1-11,23-24H,(H,25,26,27)","pKa3",12.5,"not_stated","I=0.008","O5","Uncertain","S41",,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,"CI Mordant Black 3; Erichrome Black B","serjeant",,"A",, +"serjeant6395","O=S(=O)(O)c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12","InChI=1S/C20H14N2O5S/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24/h1-11,23-24H,(H,25,26,27)","pKa2",6.5,25,"C=0.00004, by extrapolation from values in dioxan/water mixtures","O5","Uncertain","C68",,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,"CI Mordant Black 3; Erichrome Black B","serjeant",,"A",, +"serjeant6395","O=S(=O)(O)c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12","InChI=1S/C20H14N2O5S/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24/h1-11,23-24H,(H,25,26,27)","pKa3",12.81,25,"C=0.00004, by extrapolation from values in dioxan/water mixtures","O7","Uncertain","C68",,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,"CI Mordant Black 3; Erichrome Black B","serjeant",,"A","25 (assumed)", +"serjeant6396","O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12","InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)","pKa2",7.36,18,"I=0.1(KCl)","O5","Uncertain","H40",,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-","['manual_inconsistent']",1,"CI Mordant Black 17; Calcon; Erichrome Black R","serjeant",,"A","18-22", +"serjeant6396","O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12","InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)","pKa3",13.5,18,"I=0.1(KCl)","O5","Uncertain","H40",,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-","['manual_inconsistent']",1,"CI Mordant Black 17; Calcon; Erichrome Black R","serjeant",,"A","18-22", +"serjeant6396","O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12","InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)","pKa2",7,"not_stated","I=0.1(KCl)","O5","Uncertain","S41",,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-","['manual_inconsistent']",1,"CI Mordant Black 17; Calcon; Erichrome Black R","serjeant",,"A",, +"serjeant6396","O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12","InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)","pKa3",13.5,"not_stated","I=0.1(KCl)","O5","Uncertain","S41",,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-","['manual_inconsistent']",1,"CI Mordant Black 17; Calcon; Erichrome Black R","serjeant",,"A",, +"serjeant6396","O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12","InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)","pKa2",7.31,25,"C=0.00003, by extrapolation from values in dioxan/water mixtures","O5","Uncertain","C68",,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-","['manual_inconsistent']",1,"CI Mordant Black 17; Calcon; Erichrome Black R","serjeant",,"A",, +"serjeant6396","O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12","InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)","pKa3",13.8,25,"C=0.00003 in (CH3)4 NOH","O7","Uncertain","C68",,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-","['manual_inconsistent']",1,"CI Mordant Black 17; Calcon; Erichrome Black R","serjeant",,"A","25 (assumed)", +"serjeant6398","O=C(O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]","InChI=1S/C20H17O2P.ClH/c21-20(22)16-23(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H,16H2;1H","pKa1",1.77,25,"C=0.01, mixed constant","E3bg","Uncertain","M52",,,"Triphenyl(carboxymethyl)phosphonium chloride","['manual_inconsistent']",1,"Acetic acid, triphenylphosphonio-, chloride","serjeant",,"A",, +"serjeant6399","CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(NC(C)=O)c3c2O)cc1","InChI=1S/C20H18N4O9S2/c1-10(25)21-13-3-5-14(6-4-13)23-24-19-17(35(31,32)33)8-12-7-15(34(28,29)30)9-16(22-11(2)26)18(12)20(19)27/h3-9,27H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)(H,31,32,33)","pK(OH)",10.41,25,"I=0.1(KNO3), mixed constant","O5","Uncertain","E29",,,"2,7-Naphthalenedisulfonic acid, 4-acetylamino-6-(4-acetylaminophenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6403","Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O","InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3","pKaH1",1.56,,"Conditions not stated","O",,"P72",,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-methylphenol), S,S,dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,"Cresol red","serjeant",,"AH",, +"serjeant6403","Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O","InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3","pKa1",8.18,,"Conditions not stated","O",,"P72",,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-methylphenol), S,S,dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,"Cresol red","serjeant",,"A",, +"serjeant6403","Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O","InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3","pKaH1",1.05,,"Conditions not stated","O5","Uncertain","G61",,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-methylphenol), S,S,dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,"Cresol red","serjeant",,"AH",, +"serjeant6404","CN1CCCCC1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)nc1","InChI=1S/C21H22N4O2/c1-25-11-3-2-4-18(25)15-7-10-20(22-13-15)23-24-21-17-12-16(26)8-5-14(17)6-9-19(21)27/h5-10,12-13,18,26-27H,2-4,11H2,1H3","pKaH1",1.69,18,"Mean of three methods",,,"S86",,,"2,7-Naphthalenediol, 1-(5-(1-methylpiperidin-2-yl)-2-pyridylazol)-","['manual_no_smiles']",1,,"serjeant",,"AH",, +"serjeant6404","CN1CCCCC1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)nc1","InChI=1S/C21H22N4O2/c1-25-11-3-2-4-18(25)15-7-10-20(22-13-15)23-24-21-17-12-16(26)8-5-14(17)6-9-19(21)27/h5-10,12-13,18,26-27H,2-4,11H2,1H3","pKa1",7.88,18,"Mean of three methods",,,"S86",,,"2,7-Naphthalenediol, 1-(5-(1-methylpiperidin-2-yl)-2-pyridylazol)-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant6404","CN1CCCCC1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)nc1","InChI=1S/C21H22N4O2/c1-25-11-3-2-4-18(25)15-7-10-20(22-13-15)23-24-21-17-12-16(26)8-5-14(17)6-9-19(21)27/h5-10,12-13,18,26-27H,2-4,11H2,1H3","pKa2",8.88,18,"Mean of three methods",,,"S86",,,"2,7-Naphthalenediol, 1-(5-(1-methylpiperidin-2-yl)-2-pyridylazol)-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant6405","CCCCC1C(=O)N(c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O","InChI=1S/C21H24N2O2/c1-4-5-6-19-20(24)22(17-11-7-15(2)8-12-17)23(21(19)25)18-13-9-16(3)10-14-18/h7-14,19H,4-6H2,1-3H3","pKa1",4.9,,"Conditions not stated","O5","Uncertain","B181",,,"1,5-Pyrazolidinedione, 1,2-bis(p-tolyl)-4-butyl-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant6407","Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br","InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3","pKa2",4.51,,,"O",,"P72",,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2,6-dibromo-3-methylphenol), S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,"Bromocresol green","serjeant",,"A",, +"serjeant6408","Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O","InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3","pKa1",-0.78,"not_stated","In aq. Hcl, Ho scale","O5","Uncertain","G61",,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-6-methylphenol) S,S-dioxide","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Bromocresol purple","serjeant",,"A",, +"serjeant6408","Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O","InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3","pKa1",-2.15,"not_stated","In aq. H2SO4, Ho scale","O5","Uncertain","G61",,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-6-methylphenol) S,S-dioxide","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Bromocresol purple","serjeant",,"A",,"H2SO4" +"serjeant6409","Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=Nc3ccc(O)c4ncccc34)cc2)n1","InChI=1S/C21H18N6O3S/c1-13-12-14(2)24-21(23-13)27-31(29,30)16-7-5-15(6-8-16)25-26-18-9-10-19(28)20-17(18)4-3-11-22-20/h3-12,28H,1-2H3,(H,23,24,27)","pKa1",7.15,,,"O",,"K60a",,,"benzenesulfonamide, N-(4,6-dimethylpyrimidin-2-yl)-4-(8-hydroxyquinolin-5-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6412","CCCCC1C(=O)N(c2ccc(S(C)(=O)=O)cc2)N(c2ccc(S(C)(=O)=O)cc2)C1=O","InChI=1S/C21H24N2O6S2/c1-4-5-6-19-20(24)22(15-7-11-17(12-8-15)30(2,26)27)23(21(19)25)16-9-13-18(14-10-16)31(3,28)29/h7-14,19H,4-6H2,1-3H3","pKa1",2.7,,"Conditions not stated","O5","Uncertain","B181",,,"3,5-Pyrazolidinedione, 1,2-bis-(4-mesylphenyl)-4-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6414","O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O","InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)","pKa4",8.65,25,"I=0.1(NaClO4)","E3bg, R3g","Uncertain","B13",,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-(bis(3-carboxy-4-hydroxyphenyl)methylene)-6-oxo-","['manual_inconsistent']",1,"Aluminon","serjeant",,"A",, +"serjeant6414","O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O","InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)","pKa5",8.85,25,"I=0.1(NaClO4)","E3bg, R3g","Uncertain","B13",,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-(bis(3-carboxy-4-hydroxyphenyl)methylene)-6-oxo-","['manual_inconsistent']",1,"Aluminon","serjeant",,"A",, +"serjeant6414","O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O","InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)","pKa4",8.93,25,"I=0.02(NaCl)","E3bg, R3h","Uncertain","A81",,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-(bis(3-carboxy-4-hydroxyphenyl)methylene)-6-oxo-","['manual_inconsistent']",1,"Aluminon","serjeant",,"A",, +"serjeant6414","O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O","InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)","pKa5",9.76,25,"I=0.02(NaCl)","E3bg, R3h","Uncertain","A81",,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-(bis(3-carboxy-4-hydroxyphenyl)methylene)-6-oxo-","['manual_inconsistent']",1,"Aluminon","serjeant",,"A",, +"serjeant6415","Oc1ccc(-c2ccccc2)cc1N=Nc1c(O)ccc2ccccc12","InChI=1S/C22H16N2O2/c25-20-12-11-17(15-6-2-1-3-7-15)14-19(20)23-24-22-18-9-5-4-8-16(18)10-13-21(22)26/h1-14,25-26H","pKa1",8,"not_stated","I=0.1(KCl)","O5","Uncertain","D37",,,"2-Naphthol, 1-(4-hydroxy-3-biphenylylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6415","Oc1ccc(-c2ccccc2)cc1N=Nc1c(O)ccc2ccccc12","InChI=1S/C22H16N2O2/c25-20-12-11-17(15-6-2-1-3-7-15)14-19(20)23-24-22-18-9-5-4-8-16(18)10-13-21(22)26/h1-14,25-26H","pKa2",11.8,"not_stated","I=0.1(KCl)","O5","Uncertain","D37",,,"2-Naphthol, 1-(4-hydroxy-3-biphenylylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6418","CC(=O)N(c1c(C)cccc1C)N1CCN(C(=O)OCc2ccccc2)CC1","InChI=1S/C22H27N3O3/c1-17-8-7-9-18(2)21(17)25(19(3)26)24-14-12-23(13-15-24)22(27)28-16-20-10-5-4-6-11-20/h4-11H,12-16H2,1-3H3","pKa1",4.5,25,,"E3bg","Uncertain","F35a",,,"Benzyl 4-(N-acetyl-2,6-dimethylanilino)piperazine-1-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6420","O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1","InChI=1S/C22H12N8O18S2/c31-19-10(3-8(27(35)36)5-12(19)29(39)40)23-25-17-14(49(43,44)45)1-7-2-15(50(46,47)48)18(22(34)16(7)21(17)33)26-24-11-4-9(28(37)38)6-13(20(11)32)30(41)42/h1-6,31-34H,(H,43,44,45)(H,46,47,48)","pKa1",2.55,"not_stated","Mixed constant values for naphthalene hydroxyl groups","O5","Uncertain","M106",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-hydroxy-3,5-dinitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Picramine S","serjeant",,"A",, +"serjeant6420","O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1","InChI=1S/C22H12N8O18S2/c31-19-10(3-8(27(35)36)5-12(19)29(39)40)23-25-17-14(49(43,44)45)1-7-2-15(50(46,47)48)18(22(34)16(7)21(17)33)26-24-11-4-9(28(37)38)6-13(20(11)32)30(41)42/h1-6,31-34H,(H,43,44,45)(H,46,47,48)","pKa2",10.2,"not_stated","Mixed constant values for naphthalene hydroxyl groups","O5","Uncertain","M106",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-hydroxy-3,5-dinitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Picramine S","serjeant",,"A",, +"serjeant6421","O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc([N+](=O)[O-])c4)c(O)c3c2O)c1","InChI=1S/C22H14N6O12S2/c29-21-18-11(7-16(41(35,36)37)19(21)25-23-12-3-1-5-14(9-12)27(31)32)8-17(42(38,39)40)20(22(18)30)26-24-13-4-2-6-15(10-13)28(33)34/h1-10,29-30H,(H,35,36,37)(H,38,39,40)","pK(OH)",8.44,"not_stated",,"O5","Uncertain","P37",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(3-nitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6421","O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc([N+](=O)[O-])c4)c(O)c3c2O)c1","InChI=1S/C22H14N6O12S2/c29-21-18-11(7-16(41(35,36)37)19(21)25-23-12-3-1-5-14(9-12)27(31)32)8-17(42(38,39)40)20(22(18)30)26-24-13-4-2-6-15(10-13)28(33)34/h1-10,29-30H,(H,35,36,37)(H,38,39,40)","pK(OH)",13.72,"not_stated",,"O7","Uncertain","P37",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(3-nitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6422","O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc([N+](=O)[O-])cc4)c(O)c3c2O)cc1","InChI=1S/C22H14N6O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)25-23-12-1-5-14(6-2-12)27(31)32)10-17(42(38,39)40)20(22(18)30)26-24-13-3-7-15(8-4-13)28(33)34/h1-10,29-30H,(H,35,36,37)(H,38,39,40)","pKa3",8.1,"not_stated","C=0.00002, mixed constant","O5","Uncertain","P37",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-nitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6422","O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc([N+](=O)[O-])cc4)c(O)c3c2O)cc1","InChI=1S/C22H14N6O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)25-23-12-1-5-14(6-2-12)27(31)32)10-17(42(38,39)40)20(22(18)30)26-24-13-3-7-15(8-4-13)28(33)34/h1-10,29-30H,(H,35,36,37)(H,38,39,40)","pKa4",13.47,"not_stated","C=0.00002, mixed constant","O7","Uncertain","P37",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-nitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6422","O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc([N+](=O)[O-])cc4)c(O)c3c2O)cc1","InChI=1S/C22H14N6O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)25-23-12-1-5-14(6-2-12)27(31)32)10-17(42(38,39)40)20(22(18)30)26-24-13-3-7-15(8-4-13)28(33)34/h1-10,29-30H,(H,35,36,37)(H,38,39,40)","pKa3",8,"not_stated","C=0.00002, mixed constant","O5","Uncertain","S16",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-nitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6423","O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1","InChI=1S/C22H14N6O16S3/c29-20-13(7-11(27(32)33)8-14(20)28(34)35)24-26-19-16(47(42,43)44)5-9-4-15(46(39,40)41)18(21(30)17(9)22(19)31)25-23-10-2-1-3-12(6-10)45(36,37)38/h1-8,29-31H,(H,36,37,38)(H,39,40,41)(H,42,43,44)","pKa1",2.19,"not_stated","Mixed constant values for naphthalene hydroxyl groups","O5","Uncertain","M106",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-hydroxy-3,5-dinitrophenylazo)-6-(3-sulfophenylazo)-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,"Picramine M","serjeant",,"A",, +"serjeant6423","O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1","InChI=1S/C22H14N6O16S3/c29-20-13(7-11(27(32)33)8-14(20)28(34)35)24-26-19-16(47(42,43)44)5-9-4-15(46(39,40)41)18(21(30)17(9)22(19)31)25-23-10-2-1-3-12(6-10)45(36,37)38/h1-8,29-31H,(H,36,37,38)(H,39,40,41)(H,42,43,44)","pKa2",8.9,"not_stated","Mixed constant values for naphthalene hydroxyl groups","O5","Uncertain","M106",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-hydroxy-3,5-dinitrophenylazo)-6-(3-sulfophenylazo)-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,"Picramine M","serjeant",,"A",, +"serjeant6424","O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4)c(O)c3c2O)cc1","InChI=1S/C22H15N5O10S2/c28-21-18-12(10-16(38(32,33)34)19(21)25-23-13-4-2-1-3-5-13)11-17(39(35,36)37)20(22(18)29)26-24-14-6-8-15(9-7-14)27(30)31/h1-11,28-29H,(H,32,33,34)(H,35,36,37)","pK(OH)",8.89,"not_stated",,"O5","Uncertain","P37",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-6-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6424","O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4)c(O)c3c2O)cc1","InChI=1S/C22H15N5O10S2/c28-21-18-12(10-16(38(32,33)34)19(21)25-23-13-4-2-1-3-5-13)11-17(39(35,36)37)20(22(18)29)26-24-14-6-8-15(9-7-14)27(30)31/h1-11,28-29H,(H,32,33,34)(H,35,36,37)","pK(OH)",13.67,"not_stated",,"O7","Uncertain","P37",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-6-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6425","O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1","InChI=1S/C22H15N5O13S3/c28-21-18-11(9-16(42(35,36)37)19(21)25-23-12-1-5-14(6-2-12)27(30)31)10-17(43(38,39)40)20(22(18)29)26-24-13-3-7-15(8-4-13)41(32,33)34/h1-10,28-29H,(H,32,33,34)(H,35,36,37)(H,38,39,40)","pKa3(OH)",8.5,"not_stated","C=0.00002, mixed constant","O5","Uncertain","P37",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-6-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6425","O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1","InChI=1S/C22H15N5O13S3/c28-21-18-11(9-16(42(35,36)37)19(21)25-23-12-1-5-14(6-2-12)27(30)31)10-17(43(38,39)40)20(22(18)29)26-24-13-3-7-15(8-4-13)41(32,33)34/h1-10,28-29H,(H,32,33,34)(H,35,36,37)(H,38,39,40)","pKa3",8.5,"not_stated","C=0.00002, mixed constant","O5","Uncertain","S16",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-6-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6426","O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1","InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)","pKaH1",-1.1,"not_stated","Ho scale","O6","Uncertain","B160",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant6426","O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1","InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)","pKaH2",-1.1,"not_stated","Ho scale","O6","Uncertain","B160",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"AH",, +"serjeant6426","O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1","InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)","pKa1",0.58,"not_stated","concentration constants","E3bg","Uncertain","B160",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6426","O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1","InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)","pKa2",0.81,"not_stated","concentration constants","E3bg","Uncertain","B160",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6426","O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1","InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)","pKa3",8.76,"not_stated","I=, concentration constant","E3bg","Uncertain","B160",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6426","O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1","InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)","pKa4",14.5,"not_stated","concentration constant","O7","Uncertain","B160",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6426","O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1","InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)","pKa3",8.94,"not_stated","concentration constant","O5","Uncertain","P37",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6426","O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1","InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)","pKa4",14.34,"not_stated","concentration constant","O7","Uncertain","P37",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6426","O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1","InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)","pKa3",9.1,"not_stated","C=0.00002, mixed constant","O5","Uncertain","S16",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6427","O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccc(O)cc3)c(O)c2c(O)c1N=Nc1ccccc1","InChI=1S/C22H16N4O9S2/c27-15-8-6-14(7-9-15)24-26-20-17(37(33,34)35)11-12-10-16(36(30,31)32)19(21(28)18(12)22(20)29)25-23-13-4-2-1-3-5-13/h1-11,27-29H,(H,30,31,32)(H,33,34,35)","pK(OH)",10.32,"not_stated",,"O5","Uncertain","P37",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-hydroxyphenylazo)-6-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6428","O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccc(O)cc3)c(O)c2c(O)c1N=Nc1ccc(O)cc1","InChI=1S/C22H16N4O10S2/c27-14-5-1-12(2-6-14)23-25-19-16(37(31,32)33)9-11-10-17(38(34,35)36)20(22(30)18(11)21(19)29)26-24-13-3-7-15(28)8-4-13/h1-10,27-30H,(H,31,32,33)(H,34,35,36)","pK(naphthalene-OH)",10.35,"not_stated","C=0.00002, mixed constant","O5","Uncertain","S16",,,"2,7-Naphthalenedisulfonic-acid, 3,6-bis(4-hydroxyphenylazo)-4,5-dihydroxy-","['manual_no_smiles']",1,,"serjeant",,"other",, +"serjeant6428","O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccc(O)cc3)c(O)c2c(O)c1N=Nc1ccc(O)cc1","InChI=1S/C22H16N4O10S2/c27-14-5-1-12(2-6-14)23-25-19-16(37(31,32)33)9-11-10-17(38(34,35)36)20(22(30)18(11)21(19)29)26-24-13-3-7-15(28)8-4-13/h1-10,27-30H,(H,31,32,33)(H,34,35,36)","pK(naphthalene-OH)",10.42,,"Conditions not stated","O5","Uncertain","P37",,,"2,7-Naphthalenedisulfonic-acid, 3,6-bis(4-hydroxyphenylazo)-4,5-dihydroxy-","['manual_no_smiles']",1,,"serjeant",,"other",, +"serjeant6429","O=S(=O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c1O","InChI=1S/C22H16N4O11S3/c27-21-18-12(10-16(39(32,33)34)19(21)25-23-13-6-2-1-3-7-13)11-17(40(35,36)37)20(22(18)28)26-24-14-8-4-5-9-15(14)38(29,30)31/h1-11,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)","pK(OH)",9.94,"not_stated",,"O5","Uncertain","P37",,,"2,7-Naphthalenedisulfonic-acid, 4,5-dihydroxy-3-phenylazo-6-(2-sulfophenylazo)-","['manual_no_smiles']",1,,"serjeant",,"other",, +"serjeant6429","O=S(=O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c1O","InChI=1S/C22H16N4O11S3/c27-21-18-12(10-16(39(32,33)34)19(21)25-23-13-6-2-1-3-7-13)11-17(40(35,36)37)20(22(18)28)26-24-14-8-4-5-9-15(14)38(29,30)31/h1-11,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)","pK(OH)",14.72,"not_stated",,"O7","Uncertain","P37",,,"2,7-Naphthalenedisulfonic-acid, 4,5-dihydroxy-3-phenylazo-6-(2-sulfophenylazo)-","['manual_no_smiles']",1,,"serjeant",,"other",, +"serjeant6430","O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4)c(O)c3c2O)cc1","InChI=1S/C22H16N4O11S3/c27-21-18-12(10-16(39(32,33)34)19(21)25-23-13-4-2-1-3-5-13)11-17(40(35,36)37)20(22(18)28)26-24-14-6-8-15(9-7-14)38(29,30)31/h1-11,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)","pK(OH)",9.6,"not_stated",,"O5","Uncertain","P37",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-phenylazo-6-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6430","O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4)c(O)c3c2O)cc1","InChI=1S/C22H16N4O11S3/c27-21-18-12(10-16(39(32,33)34)19(21)25-23-13-4-2-1-3-5-13)11-17(40(35,36)37)20(22(18)28)26-24-14-6-8-15(9-7-14)38(29,30)31/h1-11,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)","pK(OH)",14.17,"not_stated",,"O7","Uncertain","P37",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-phenylazo-6-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6433","O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1","InChI=1S/C22H16N4O14S4/c27-21-18-11(9-16(43(35,36)37)19(21)25-23-12-1-5-14(6-2-12)41(29,30)31)10-17(44(38,39)40)20(22(18)28)26-24-13-3-7-15(8-4-13)42(32,33)34/h1-10,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)","pK(OH)",9.5,"not_stated","C=0.00002, mixed constant","O5","Uncertain","P34",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6433","O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1","InChI=1S/C22H16N4O14S4/c27-21-18-11(9-16(43(35,36)37)19(21)25-23-12-1-5-14(6-2-12)41(29,30)31)10-17(44(38,39)40)20(22(18)28)26-24-13-3-7-15(8-4-13)42(32,33)34/h1-10,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)","pK(OH)",13.95,"not_stated","C=0.00002, mixed constant","O7","Uncertain","P34",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6433","O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1","InChI=1S/C22H16N4O14S4/c27-21-18-11(9-16(43(35,36)37)19(21)25-23-12-1-5-14(6-2-12)41(29,30)31)10-17(44(38,39)40)20(22(18)28)26-24-13-3-7-15(8-4-13)42(32,33)34/h1-10,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)","pK(OH)",9.5,"not_stated","C=0.00002, mixed constant","O5","Uncertain","S16",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6434","O=C(C(=S)N(CCCCCO)CCCCCO)N(CCCCCO)CCCCCO","InChI=1S/C22H44N2O5S/c25-17-9-1-5-13-23(14-6-2-10-18-26)21(29)22(30)24(15-7-3-11-19-27)16-8-4-12-20-28/h25-28H,1-20H2","pKa1",12.19,25,"I=0.1 (KCl), mixed constant","O5, R4","Approximate","C13",," Values for I=0.02,0.05,0.25,0.50,1.0 are also given","6,9-Diazatetradecan-7-one, 6,9-bis(5-hydroxypentyl)-1,14 dihydroxy-8-thioxo-","['chemaxon_name1', 'manual_only_one']",2,"Monothiooxamide, NNN'N'-tetrakis-(5-hydroxypentyl)","serjeant",,"A",, +"serjeant6434","O=C(C(=S)N(CCCCCO)CCCCCO)N(CCCCCO)CCCCCO","InChI=1S/C22H44N2O5S/c25-17-9-1-5-13-23(14-6-2-10-18-26)21(29)22(30)24(15-7-3-11-19-27)16-8-4-12-20-28/h25-28H,1-20H2","pKa1",12.04,25,"I=0.1 (KCl), mixed constant","O5, R4","Approximate","C13",," Values for I=0.02,0.05,0.25,0.50,1.0 are also given","6,9-Diazatetradecan-7-one, 6,9-bis(5-hydroxypentyl)-1,14 dihydroxy-8-thioxo-","['chemaxon_name1', 'manual_only_one']",2,"Monothiooxamide, NNN'N'-tetrakis-(5-hydroxypentyl)","serjeant",,"A","25 (assumed)", +"serjeant6436","O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)(O)O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1","InChI=1S/C22H15AsN6O16S2/c30-20-13(7-10(28(36)37)8-14(20)29(38)39)25-27-19-16(47(43,44)45)6-9-5-15(46(40,41)42)18(21(31)17(9)22(19)32)26-24-12-4-2-1-3-11(12)23(33,34)35/h1-8,30-32H,(H2,33,34,35)(H,40,41,42)(H,43,44,45)","pKa1",2.02,"not_stated","Mixed constant values for naphthalene hydroxyl groups","O5","Uncertain","M106",,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-6-(2-hydroxy-3,5-dinitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,"Picramine arsenazo","serjeant",,"A",, +"serjeant6436","O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)(O)O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1","InChI=1S/C22H15AsN6O16S2/c30-20-13(7-10(28(36)37)8-14(20)29(38)39)25-27-19-16(47(43,44)45)6-9-5-15(46(40,41)42)18(21(31)17(9)22(19)32)26-24-12-4-2-1-3-11(12)23(33,34)35/h1-8,30-32H,(H2,33,34,35)(H,40,41,42)(H,43,44,45)","pKa2",12,"not_stated","Mixed constant values for naphthalene hydroxyl groups","O5","Uncertain","M106",,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-6-(2-hydroxy-3,5-dinitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,"Picramine arsenazo","serjeant",,"A",, +"serjeant6439","O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O","InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)","pKa1",-2.7,"not_stated","Ho scale","O6","Uncertain","B160",," Concentration constants. +Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Arsenoazo III","serjeant",,"A",, +"serjeant6439","O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O","InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)","pKa2",-2.7,"not_stated","Ho scale","O6","Uncertain","B160",," Concentration constants. +Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Arsenoazo III","serjeant",,"A",, +"serjeant6439","O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O","InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)","pKa3",0.6,"not_stated","Ho scale","E3bg","Uncertain","B160",," Concentration constants. +Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Arsenoazo III","serjeant",,"A",, +"serjeant6439","O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O","InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)","pKa4",0.8,"not_stated","Ho scale","E3bg","Uncertain","B160",," Concentration constants. +Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Arsenoazo III","serjeant",,"A",, +"serjeant6439","O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O","InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)","pKa5",1.6,"not_stated","Ho scale","E3bg","Uncertain","B160",," Concentration constants. +Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Arsenoazo III","serjeant",,"A",, +"serjeant6439","O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O","InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)","pKa6",3.4,"not_stated","Ho scale","E3bg","Uncertain","B160",," Concentration constants. +Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Arsenoazo III","serjeant",,"A",, +"serjeant6441","O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O","InChI=1S/C22H17ClN4O14P2S2/c23-11-5-6-13(15(9-11)43(33,34)35)25-27-20-17(45(39,40)41)8-10-7-16(44(36,37)38)19(21(28)18(10)22(20)29)26-24-12-3-1-2-4-14(12)42(30,31)32/h1-9,28-29H,(H2,30,31,32)(H2,33,34,35)(H,36,37,38)(H,39,40,41)","pKa1",-2,25,"I=0.2(KNO3)","O6","Uncertain","B165",,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-6-(2-phosphonophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6441","O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O","InChI=1S/C22H17ClN4O14P2S2/c23-11-5-6-13(15(9-11)43(33,34)35)25-27-20-17(45(39,40)41)8-10-7-16(44(36,37)38)19(21(28)18(10)22(20)29)26-24-12-3-1-2-4-14(12)42(30,31)32/h1-9,28-29H,(H2,30,31,32)(H2,33,34,35)(H,36,37,38)(H,39,40,41)","pKa2",-0.4,25,"I=0.2(KNO3)","O6","Uncertain","B165",,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-6-(2-phosphonophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6441","O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O","InChI=1S/C22H17ClN4O14P2S2/c23-11-5-6-13(15(9-11)43(33,34)35)25-27-20-17(45(39,40)41)8-10-7-16(44(36,37)38)19(21(28)18(10)22(20)29)26-24-12-3-1-2-4-14(12)42(30,31)32/h1-9,28-29H,(H2,30,31,32)(H2,33,34,35)(H,36,37,38)(H,39,40,41)","pKa3",0.3,25,"I=0.2(KNO3)","O6","Uncertain","B165",,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-6-(2-phosphonophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6441","O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O","InChI=1S/C22H17ClN4O14P2S2/c23-11-5-6-13(15(9-11)43(33,34)35)25-27-20-17(45(39,40)41)8-10-7-16(44(36,37)38)19(21(28)18(10)22(20)29)26-24-12-3-1-2-4-14(12)42(30,31)32/h1-9,28-29H,(H2,30,31,32)(H2,33,34,35)(H,36,37,38)(H,39,40,41)","pKa4",0.6,25,"I=0.2(KNO3)","O6","Uncertain","B165",,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-6-(2-phosphonophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6443","O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1","InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H","pKa1",2.3,,,"O",,"T68",,,"1,3-Indandione, 2-(α-(4-chlorophenyl)-α-phenyl)acetyl-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant6444","O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(F)cc1","InChI=1S/C23H15FO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H","pKa1",2,,,"O",,"T68",,,"1,3-Indandione, 2-(α-(4-fluorophenyl)-α-phenyl)acetyl-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant6445","CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O","InChI=1S/C23H15Cl3O6/c1-9-5-11(7-13(20(9)27)22(29)30)17(18-15(24)3-4-16(25)19(18)26)12-6-10(2)21(28)14(8-12)23(31)32/h3-8,27H,1-2H3,(H,29,30)(H,31,32)","pKa2",3.1,"not_stated","I=0.1","O5","Uncertain","M129",,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(2,3,6-trichlorophenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,"Radiochrome blue B","serjeant",,"A",, +"serjeant6445","CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O","InChI=1S/C23H15Cl3O6/c1-9-5-11(7-13(20(9)27)22(29)30)17(18-15(24)3-4-16(25)19(18)26)12-6-10(2)21(28)14(8-12)23(31)32/h3-8,27H,1-2H3,(H,29,30)(H,31,32)","pKa3",5,"not_stated","I=0.1","O5","Uncertain","M129",,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(2,3,6-trichlorophenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,"Radiochrome blue B","serjeant",,"A",, +"serjeant6445","CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O","InChI=1S/C23H15Cl3O6/c1-9-5-11(7-13(20(9)27)22(29)30)17(18-15(24)3-4-16(25)19(18)26)12-6-10(2)21(28)14(8-12)23(31)32/h3-8,27H,1-2H3,(H,29,30)(H,31,32)","pKa4",12.4,"not_stated","I=0.1","O5","Uncertain","M129",,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(2,3,6-trichlorophenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,"Radiochrome blue B","serjeant",,"A",, +"serjeant6447","O=C(Cc1ccccc1)C1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O","InChI=1S/C23H18N2O4/c26-19-13-11-18(12-14-19)25-23(29)21(20(27)15-16-7-3-1-4-8-16)22(28)24(25)17-9-5-2-6-10-17/h1-14,21,26H,15H2","pKa1",2,,"Conditions not stated","O5","Uncertain","B181",,,"3,5-Pyrazolidinedione, 1-(4-hydroxyphenyl)-2-phenyl-4-phenylacetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6448","Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O","InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)","pKa2",1.83,"not_stated","C=0.00004, I=0.2(KNO3), mixed constant","O5","Uncertain","S126",,,"3,3'-(3H-2,1-Benzoxathiol-3-ylidene)bis(6-hydroxy-5-methylbenzoic acid), S,S-dioxide-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant6448","Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O","InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)","pKa3",5.74,"not_stated","C=0.00004, I=0.2(KNO3), mixed constant","O5","Uncertain","S126",,,"3,3'-(3H-2,1-Benzoxathiol-3-ylidene)bis(6-hydroxy-5-methylbenzoic acid), S,S-dioxide-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant6448","Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O","InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)","pKa4",11.83,"not_stated","C=0.00004, I=0.2(KNO3), mixed constant","O5","Uncertain","S126",,,"3,3'-(3H-2,1-Benzoxathiol-3-ylidene)bis(6-hydroxy-5-methylbenzoic acid), S,S-dioxide-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant6448","Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O","InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)","pKa2",2.23,,"I=0.1(NaClO4)","O5","Uncertain","S94",,,"3,3'-(3H-2,1-Benzoxathiol-3-ylidene)bis(6-hydroxy-5-methylbenzoic acid), S,S-dioxide-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant6448","Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O","InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)","pKa3",5.47,,"I=0.1(NaClO4)","O5","Uncertain","S94",,,"3,3'-(3H-2,1-Benzoxathiol-3-ylidene)bis(6-hydroxy-5-methylbenzoic acid), S,S-dioxide-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant6448","Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O","InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)","pKa4",11.85,,"I=0.1(NaClO4)","O5","Uncertain","S94",,,"3,3'-(3H-2,1-Benzoxathiol-3-ylidene)bis(6-hydroxy-5-methylbenzoic acid), S,S-dioxide-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant6450","COC(=O)[C-](C(=O)OC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1","InChI=1S/C23H21O4P/c1-26-22(24)21(23(25)27-2)28(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,1-2H3","pKa1",1.96,"not_stated","2% ethanol","O5","Uncertain","N31",," Value in mixed solvents is also given","Bis(methoxycarbonyl)(triphenylphosphinio)methanide","['manual_no_smiles']",1,,"serjeant",,"A",,"2% ethanol" +"serjeant6452","O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O","InChI=1S/C23H14N6O15S2/c30-20-13(7-10(28(35)36)8-14(20)29(37)38)25-27-19-16(46(42,43)44)6-9-5-15(45(39,40)41)18(21(31)17(9)22(19)32)26-24-12-4-2-1-3-11(12)23(33)34/h1-8,30-32H,(H,33,34)(H,39,40,41)(H,42,43,44)","pKa1",2.79,"not_stated","Mixed constant values for naphthalene hydroxyl groups","O5","Uncertain","M106",,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-hydroxy-3,5-dinitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,"Picramine K","serjeant",,"A",, +"serjeant6452","O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O","InChI=1S/C23H14N6O15S2/c30-20-13(7-10(28(35)36)8-14(20)29(37)38)25-27-19-16(46(42,43)44)6-9-5-15(45(39,40)41)18(21(31)17(9)22(19)32)26-24-12-4-2-1-3-11(12)23(33)34/h1-8,30-32H,(H,33,34)(H,39,40,41)(H,42,43,44)","pKa2",8.8,"not_stated","Mixed constant values for naphthalene hydroxyl groups","O5","Uncertain","M106",,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-hydroxy-3,5-dinitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,"Picramine K","serjeant",,"A",, +"serjeant6453","O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[N+](=O)[O-])c(O)c2c1O","InChI=1S/C23H15N5O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)26-24-13-6-2-1-5-12(13)23(31)32)10-17(42(38,39)40)20(22(18)30)27-25-14-7-3-4-8-15(14)28(33)34/h1-10,29-30H,(H,31,32)(H,35,36,37)(H,38,39,40)","pK(OH)",11.03,,"Conditions not stated","O5","Uncertain","P37",,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6453","O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[N+](=O)[O-])c(O)c2c1O","InChI=1S/C23H15N5O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)26-24-13-6-2-1-5-12(13)23(31)32)10-17(42(38,39)40)20(22(18)30)27-25-14-7-3-4-8-15(14)28(33)34/h1-10,29-30H,(H,31,32)(H,35,36,37)(H,38,39,40)","pK(OH)",14.54,,"Conditions not stated","O7","Uncertain","P37",,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6454","O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[N+](=O)[O-])c(O)c2c1O","InChI=1S/C23H15N5O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)26-24-13-6-2-1-5-12(13)23(31)32)10-17(42(38,39)40)20(22(18)30)27-25-14-7-3-4-8-15(14)28(33)34/h1-10,29-30H,(H,31,32)(H,35,36,37)(H,38,39,40)","pK(OH)",9.8,,"Conditions not stated","O5","Uncertain","P37",,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6454","O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[N+](=O)[O-])c(O)c2c1O","InChI=1S/C23H15N5O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)26-24-13-6-2-1-5-12(13)23(31)32)10-17(42(38,39)40)20(22(18)30)27-25-14-7-3-4-8-15(14)28(33)34/h1-10,29-30H,(H,31,32)(H,35,36,37)(H,38,39,40)","pK(OH)",14.38,,"Conditions not stated","O7","Uncertain","P37",,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6455","O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc([N+](=O)[O-])cc3)c(O)c2c1O","InChI=1S/C23H15N5O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)26-24-12-5-7-13(8-6-12)28(33)34)10-17(42(38,39)40)20(22(18)30)27-25-15-4-2-1-3-14(15)23(31)32/h1-10,29-30H,(H,31,32)(H,35,36,37)(H,38,39,40)","pK(OH)",9.91,,"Conditions not stated","O5","Uncertain","P37",,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6455","O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc([N+](=O)[O-])cc3)c(O)c2c1O","InChI=1S/C23H15N5O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)26-24-12-5-7-13(8-6-12)28(33)34)10-17(42(38,39)40)20(22(18)30)27-25-15-4-2-1-3-14(15)23(31)32/h1-10,29-30H,(H,31,32)(H,35,36,37)(H,38,39,40)","pK(OH)",14.25,,"Conditions not stated","O7","Uncertain","P37",,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6455","O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc([N+](=O)[O-])cc3)c(O)c2c1O","InChI=1S/C23H15N5O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)26-24-12-5-7-13(8-6-12)28(33)34)10-17(42(38,39)40)20(22(18)30)27-25-15-4-2-1-3-14(15)23(31)32/h1-10,29-30H,(H,31,32)(H,35,36,37)(H,38,39,40)","pK(OH)",10.45,"not_stated","C=0.00002, mixed constant","O5","Uncertain","S16",,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6456","CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O","InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)","pKa1","<0",20,"I=0.1 (KCl)","O5","Approximate","L4",," Other values in M43 and M129","1,4-Cyclohexadiene-1-carboxylic acid, 3-((3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichloro-3-sulfophenyl)methylene)-5-methyl-6-oxo-","['manual_inconsistent']",1,"Chromazurol S","serjeant",,"A",, +"serjeant6456","CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O","InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)","pKa2",2.55,20,"I=0.1 (KCl)","O5","Approximate","L4",," Other values in M43 and M129","1,4-Cyclohexadiene-1-carboxylic acid, 3-((3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichloro-3-sulfophenyl)methylene)-5-methyl-6-oxo-","['manual_inconsistent']",1,"Chromazurol S","serjeant",,"A",, +"serjeant6456","CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O","InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)","pKa3",4.71,20,"I=0.1 (KCl)","O5","Approximate","L4",," Other values in M43 and M129","1,4-Cyclohexadiene-1-carboxylic acid, 3-((3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichloro-3-sulfophenyl)methylene)-5-methyl-6-oxo-","['manual_inconsistent']",1,"Chromazurol S","serjeant",,"A",, +"serjeant6456","CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O","InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)","pKa4",11.81,20,"I=0.1 (KCl)","O5","Approximate","L4",," Other values in M43 and M129","1,4-Cyclohexadiene-1-carboxylic acid, 3-((3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichloro-3-sulfophenyl)methylene)-5-methyl-6-oxo-","['manual_inconsistent']",1,"Chromazurol S","serjeant",,"A",, +"serjeant6456","CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O","InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)","pKa2",2.25,25,"I=0.1(NaClO4)","O5","Uncertain","B5",," Other values in M43 and M129","1,4-Cyclohexadiene-1-carboxylic acid, 3-((3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichloro-3-sulfophenyl)methylene)-5-methyl-6-oxo-","['manual_inconsistent']",1,"Chromazurol S","serjeant",,"A",, +"serjeant6456","CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O","InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)","pKa3",4.88,25,"I=0.1(NaClO4)","O5","Uncertain","B5",," Other values in M43 and M129","1,4-Cyclohexadiene-1-carboxylic acid, 3-((3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichloro-3-sulfophenyl)methylene)-5-methyl-6-oxo-","['manual_inconsistent']",1,"Chromazurol S","serjeant",,"A",, +"serjeant6456","CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O","InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)","pKa4",11.75,25,"I=0.1(NaClO4)","O5","Uncertain","B5",," Other values in M43 and M129","1,4-Cyclohexadiene-1-carboxylic acid, 3-((3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichloro-3-sulfophenyl)methylene)-5-methyl-6-oxo-","['manual_inconsistent']",1,"Chromazurol S","serjeant",,"A",, +"serjeant6457","O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c1O","InChI=1S/C23H16N4O10S2/c28-21-18-12(10-16(38(32,33)34)19(21)26-24-13-6-2-1-3-7-13)11-17(39(35,36)37)20(22(18)29)27-25-15-9-5-4-8-14(15)23(30)31/h1-11,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)","pK(OH)",10.3,"not_stated","C=0.00002, mixed constant","O5","Uncertain","S16",,,"2-(1,8-dihydroxy-7-phenylazo-3,6-disulfonaphth-2-ylazo)- Benzoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6457","O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c1O","InChI=1S/C23H16N4O10S2/c28-21-18-12(10-16(38(32,33)34)19(21)26-24-13-6-2-1-3-7-13)11-17(39(35,36)37)20(22(18)29)27-25-15-9-5-4-8-14(15)23(30)31/h1-11,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)","pK(OH)",10.19,,"Conditions not stated","O5","Uncertain","P37",,,"2-(1,8-dihydroxy-7-phenylazo-3,6-disulfonaphth-2-ylazo)- Benzoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6457","O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c1O","InChI=1S/C23H16N4O10S2/c28-21-18-12(10-16(38(32,33)34)19(21)26-24-13-6-2-1-3-7-13)11-17(39(35,36)37)20(22(18)29)27-25-15-9-5-4-8-14(15)23(30)31/h1-11,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)","pK(OH)",15.15,,"Conditions not stated","O7","Uncertain","P37",,,"2-(1,8-dihydroxy-7-phenylazo-3,6-disulfonaphth-2-ylazo)- Benzoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6458","O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cccc(S(=O)(=O)O)c3)c(O)c2c1O","InChI=1S/C23H16N4O13S3/c28-21-18-11(8-16(42(35,36)37)19(21)26-24-12-4-3-5-13(10-12)41(32,33)34)9-17(43(38,39)40)20(22(18)29)27-25-15-7-2-1-6-14(15)23(30)31/h1-10,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)","pK(OH)",10.43,,"Conditions not stated","O5","Uncertain","P37",,,"benzoic acid, 2-[1,8-dihydroxy-7-(3-sulfophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6458","O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cccc(S(=O)(=O)O)c3)c(O)c2c1O","InChI=1S/C23H16N4O13S3/c28-21-18-11(8-16(42(35,36)37)19(21)26-24-12-4-3-5-13(10-12)41(32,33)34)9-17(43(38,39)40)20(22(18)29)27-25-15-7-2-1-6-14(15)23(30)31/h1-10,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)","pK(OH)",14.33,,"Conditions not stated","O7","Uncertain","P37",,,"benzoic acid, 2-[1,8-dihydroxy-7-(3-sulfophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6458","O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cccc(S(=O)(=O)O)c3)c(O)c2c1O","InChI=1S/C23H16N4O13S3/c28-21-18-11(8-16(42(35,36)37)19(21)26-24-12-4-3-5-13(10-12)41(32,33)34)9-17(43(38,39)40)20(22(18)29)27-25-15-7-2-1-6-14(15)23(30)31/h1-10,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)","pK(OH)",10.45,"not_stated","C=0.00002, mixed constant","O5","Uncertain","S16",,,"benzoic acid, 2-[1,8-dihydroxy-7-(3-sulfophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6459","O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(S(=O)(=O)O)cc3)c(O)c2c1O","InChI=1S/C23H16N4O13S3/c28-21-18-11(9-16(42(35,36)37)19(21)26-24-12-5-7-13(8-6-12)41(32,33)34)10-17(43(38,39)40)20(22(18)29)27-25-15-4-2-1-3-14(15)23(30)31/h1-10,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)","pK(OH)",10.55,,"Conditions not stated","O5","Uncertain","P37",,,"2-[1,8-dihydroxy-7-(4-sulfophenylazo)-3,6-disulfonaphth-2-ylazo]- Benzoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6459","O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(S(=O)(=O)O)cc3)c(O)c2c1O","InChI=1S/C23H16N4O13S3/c28-21-18-11(9-16(42(35,36)37)19(21)26-24-12-5-7-13(8-6-12)41(32,33)34)10-17(43(38,39)40)20(22(18)29)27-25-15-4-2-1-3-14(15)23(30)31/h1-10,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)","pK(OH)",14.36,,"Conditions not stated","O7","Uncertain","P37",,,"2-[1,8-dihydroxy-7-(4-sulfophenylazo)-3,6-disulfonaphth-2-ylazo]- Benzoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6460","O=C1C(CCSc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1","InChI=1S/C23H20N2O2S/c26-22-21(16-17-28-20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2","pKa1",3.9,,"Conditions not stated","O5","Uncertain","B181",,,"3,5-Pyrazolidinedione, 1,2-diphenyl-4-[2-(phenylthio)ethyl]-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant6461","O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1","InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2","pKa1",2.8,,"Conditions not stated","O5","Uncertain","B181",,,"3,5-Pyrazolidinedione, 1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,"serjeant",,"A",, +"serjeant6463","Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1","InChI=1S/C23H17ClN4O5S/c1-13-10-19(27-28-23-16-5-3-2-4-14(16)6-9-20(23)29)21(30)12-18(13)26-25-15-7-8-17(24)22(11-15)34(31,32)33/h2-12,29-30H,1H3,(H,31,32,33)","pKa1",3.05,"not_stated","(Solochrome Green V is the sodium salt) C=0.001","E3bg","Uncertain","A51",,,"benzenesulfonic acid, 2-chloro-5-(3-hydroxy-6-methyl-4-(2-hydroxy-1-naphthylazo))phenylazo-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant6463","Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1","InChI=1S/C23H17ClN4O5S/c1-13-10-19(27-28-23-16-5-3-2-4-14(16)6-9-20(23)29)21(30)12-18(13)26-25-15-7-8-17(24)22(11-15)34(31,32)33/h2-12,29-30H,1H3,(H,31,32,33)","pKa2(3-OH)",9.3,"not_stated","(Solochrome Green V is the sodium salt) C=0.001","E3bg","Uncertain","A51",,,"benzenesulfonic acid, 2-chloro-5-(3-hydroxy-6-methyl-4-(2-hydroxy-1-naphthylazo))phenylazo-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant6463","Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1","InChI=1S/C23H17ClN4O5S/c1-13-10-19(27-28-23-16-5-3-2-4-14(16)6-9-20(23)29)21(30)12-18(13)26-25-15-7-8-17(24)22(11-15)34(31,32)33/h2-12,29-30H,1H3,(H,31,32,33)","pKa3(2-OH)",10.12,"not_stated","(Solochrome Green V is the sodium salt) C=0.001","E3bg","Uncertain","A51",,,"benzenesulfonic acid, 2-chloro-5-(3-hydroxy-6-methyl-4-(2-hydroxy-1-naphthylazo))phenylazo-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant6465","Cc1ccc(C(C(=O)C2C(=O)c3ccccc3C2=O)c2ccccc2)cc1","InChI=1S/C24H18O3/c1-15-11-13-17(14-12-15)20(16-7-3-2-4-8-16)24(27)21-22(25)18-9-5-6-10-19(18)23(21)26/h2-14,20-21H,1H3","pKa1",2.58,,,"O",,"T68",,,"1,3-Indandione, 2-(α-phenyl-α-(p-tolyl))acetyl-","['manual_no_smiles']",1,,"serjeant",,"A",, +"serjeant6466","C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1","pKa1",5.15,20,"C=0.001 to 0.005 (Micelle formation above C=0.005)","E3bg","Uncertain","E12",,,"Desoxycholic acid","['cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant6467","C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1","pKa1",4.98,20,"C=0.003 to 0.014 (Micelle formation above C=0.014)","E3bg","Uncertain","E12",,,"Cholic acid","['cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",3,,"serjeant",,"A",, +"serjeant6475","Cc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3C(=O)O)c(O)c2c1O","InChI=1S/C24H18N4O10S2/c1-12-6-2-4-8-15(12)25-27-20-17(39(33,34)35)10-13-11-18(40(36,37)38)21(23(30)19(13)22(20)29)28-26-16-9-5-3-7-14(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)","pK(OH)",11.17,,"Conditions not stated","O5","Uncertain","P37",,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6475","Cc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3C(=O)O)c(O)c2c1O","InChI=1S/C24H18N4O10S2/c1-12-6-2-4-8-15(12)25-27-20-17(39(33,34)35)10-13-11-18(40(36,37)38)21(23(30)19(13)22(20)29)28-26-16-9-5-3-7-14(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)","pK(OH)",14.91,,"Conditions not stated","O7","Uncertain","P37",,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6476","Cc1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)c1","InChI=1S/C24H18N4O10S2/c1-12-5-4-6-14(9-12)25-27-20-17(39(33,34)35)10-13-11-18(40(36,37)38)21(23(30)19(13)22(20)29)28-26-16-8-3-2-7-15(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)","pK(OH)",10.33,,"Conditions not stated","O5","Uncertain","P37",,,"benzoic acid, 2-[1,8-dihydroxy-7-(3-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6476","Cc1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)c1","InChI=1S/C24H18N4O10S2/c1-12-5-4-6-14(9-12)25-27-20-17(39(33,34)35)10-13-11-18(40(36,37)38)21(23(30)19(13)22(20)29)28-26-16-8-3-2-7-15(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)","pK(OH)",14.82,,"Conditions not stated","O7","Uncertain","P37",,,"benzoic acid, 2-[1,8-dihydroxy-7-(3-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6477","Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)cc1","InChI=1S/C24H18N4O10S2/c1-12-6-8-14(9-7-12)25-27-20-17(39(33,34)35)10-13-11-18(40(36,37)38)21(23(30)19(13)22(20)29)28-26-16-5-3-2-4-15(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)","pK(OH)",10.34,,"Conditions not stated","O5","Uncertain","P37",,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6477","Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)cc1","InChI=1S/C24H18N4O10S2/c1-12-6-8-14(9-7-12)25-27-20-17(39(33,34)35)10-13-11-18(40(36,37)38)21(23(30)19(13)22(20)29)28-26-16-5-3-2-4-15(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)","pK(OH)",14.67,,"Conditions not stated","O7","Uncertain","P37",,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6478","COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)cc1","InChI=1S/C24H18N4O11S2/c1-39-14-8-6-13(7-9-14)25-27-20-17(40(33,34)35)10-12-11-18(41(36,37)38)21(23(30)19(12)22(20)29)28-26-16-5-3-2-4-15(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)","pK(OH)",10.47,,"Conditions not stated","O5","Uncertain","P37",,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-methoxyphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6478","COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)cc1","InChI=1S/C24H18N4O11S2/c1-39-14-8-6-13(7-9-14)25-27-20-17(40(33,34)35)10-12-11-18(41(36,37)38)21(23(30)19(12)22(20)29)28-26-16-5-3-2-4-15(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)","pK(OH)",14.93,,"Conditions not stated","O7","Uncertain","P37",,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-methoxyphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6479","Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4)c(O)c3c2O)cc1","InChI=1S/C24H20N4O8S2/c1-13-3-7-16(8-4-13)25-27-21-18(37(31,32)33)11-15-12-19(38(34,35)36)22(24(30)20(15)23(21)29)28-26-17-9-5-14(2)6-10-17/h3-12,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)","pK(OH)",9.15,,"Conditions not stated","O5","Uncertain","P37",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(p-tolylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6479","Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4)c(O)c3c2O)cc1","InChI=1S/C24H20N4O8S2/c1-13-3-7-16(8-4-13)25-27-21-18(37(31,32)33)11-15-12-19(38(34,35)36)22(24(30)20(15)23(21)29)28-26-17-9-5-14(2)6-10-17/h3-12,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)","pK(OH)",14.34,,"Conditions not stated","O7","Uncertain","P37",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(p-tolylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6479","Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4)c(O)c3c2O)cc1","InChI=1S/C24H20N4O8S2/c1-13-3-7-16(8-4-13)25-27-21-18(37(31,32)33)11-15-12-19(38(34,35)36)22(24(30)20(15)23(21)29)28-26-17-9-5-14(2)6-10-17/h3-12,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)","pK(OH)",9.15,"not_stated","C=0.00002, mixed constant","O5","Uncertain","S16",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(p-tolylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6480","COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(OC)cc4)c(O)c3c2O)cc1","InChI=1S/C24H20N4O10S2/c1-37-16-7-3-14(4-8-16)25-27-21-18(39(31,32)33)11-13-12-19(40(34,35)36)22(24(30)20(13)23(21)29)28-26-15-5-9-17(38-2)10-6-15/h3-12,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)","pK(OH)",9.44,,"Conditions not stated","O5","Uncertain","P37",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methoxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6480","COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(OC)cc4)c(O)c3c2O)cc1","InChI=1S/C24H20N4O10S2/c1-37-16-7-3-14(4-8-16)25-27-21-18(39(31,32)33)11-13-12-19(40(34,35)36)22(24(30)20(13)23(21)29)28-26-15-5-9-17(38-2)10-6-15/h3-12,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)","pK(OH)",14.55,,"Conditions not stated","O7","Uncertain","P37",,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methoxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"other",, +"serjeant6481","Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1","InChI=1S/C24H20N4O14S4/c1-11-3-5-14(16(7-11)43(31,32)33)25-27-21-18(45(37,38)39)9-13-10-19(46(40,41)42)22(24(30)20(13)23(21)29)28-26-15-6-4-12(2)8-17(15)44(34,35)36/h3-10,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)","pKa1",-0.5,"not_stated","Ho scale","O6","Uncertain","B160",," Concentration constants","2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6481","Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1","InChI=1S/C24H20N4O14S4/c1-11-3-5-14(16(7-11)43(31,32)33)25-27-21-18(45(37,38)39)9-13-10-19(46(40,41)42)22(24(30)20(13)23(21)29)28-26-15-6-4-12(2)8-17(15)44(34,35)36/h3-10,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)","pKa2",-0.5,"not_stated","Ho scale","O6","Uncertain","B160",," Concentration constants","2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6481","Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1","InChI=1S/C24H20N4O14S4/c1-11-3-5-14(16(7-11)43(31,32)33)25-27-21-18(45(37,38)39)9-13-10-19(46(40,41)42)22(24(30)20(13)23(21)29)28-26-15-6-4-12(2)8-17(15)44(34,35)36/h3-10,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)","pKa3",0.6,"not_stated","Ho scale","E3bg","Uncertain","B160",," Concentration constants","2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6481","Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1","InChI=1S/C24H20N4O14S4/c1-11-3-5-14(16(7-11)43(31,32)33)25-27-21-18(45(37,38)39)9-13-10-19(46(40,41)42)22(24(30)20(13)23(21)29)28-26-15-6-4-12(2)8-17(15)44(34,35)36/h3-10,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)","pKa4",0.8,"not_stated","Ho scale","E3bg","Uncertain","B160",," Concentration constants","2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6481","Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1","InChI=1S/C24H20N4O14S4/c1-11-3-5-14(16(7-11)43(31,32)33)25-27-21-18(45(37,38)39)9-13-10-19(46(40,41)42)22(24(30)20(13)23(21)29)28-26-15-6-4-12(2)8-17(15)44(34,35)36/h3-10,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)","pKa5",2.5,"not_stated","Ho scale","E3bg","Uncertain","B160",," Concentration constants","2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6481","Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1","InChI=1S/C24H20N4O14S4/c1-11-3-5-14(16(7-11)43(31,32)33)25-27-21-18(45(37,38)39)9-13-10-19(46(40,41)42)22(24(30)20(13)23(21)29)28-26-15-6-4-12(2)8-17(15)44(34,35)36/h3-10,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)","pKa6",2.9,"not_stated","Ho scale","E3bg","Uncertain","B160",," Concentration constants","2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A",, +"serjeant6484","CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)O)C1=O","InChI=1S/C25H20O9/c1-10-4-15(22(28)16(5-10)23(29)30)19(13-6-11(2)20(26)17(8-13)24(31)32)14-7-12(3)21(27)18(9-14)25(33)34/h4-9,26,28H,1-3H3,(H,29,30)(H,31,32)(H,33,34)","pKa2",3,"not_stated","I=0.1","O5","Uncertain","M129",,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-2-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-5-methylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,"Chromoxane violet B","serjeant",,"A",, +"serjeant6484","CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)O)C1=O","InChI=1S/C25H20O9/c1-10-4-15(22(28)16(5-10)23(29)30)19(13-6-11(2)20(26)17(8-13)24(31)32)14-7-12(3)21(27)18(9-14)25(33)34/h4-9,26,28H,1-3H3,(H,29,30)(H,31,32)(H,33,34)","pKa3",5.2,"not_stated","I=0.1","O5","Uncertain","M129",,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-2-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-5-methylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,"Chromoxane violet B","serjeant",,"A",, +"serjeant6484","CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)O)C1=O","InChI=1S/C25H20O9/c1-10-4-15(22(28)16(5-10)23(29)30)19(13-6-11(2)20(26)17(8-13)24(31)32)14-7-12(3)21(27)18(9-14)25(33)34/h4-9,26,28H,1-3H3,(H,29,30)(H,31,32)(H,33,34)","pKa4",12.7,"not_stated","I=0.1","O5","Uncertain","M129",,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-2-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-5-methylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,"Chromoxane violet B","serjeant",,"A",, +"serjeant6488","CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O","InChI=1S/C26H22O9/c1-10-7-18(27)20(26(34)35)13(4)19(10)21(14-5-11(2)22(28)16(8-14)24(30)31)15-6-12(3)23(29)17(9-15)25(32)33/h5-9,27-28H,1-4H3,(H,30,31)(H,32,33)(H,34,35)","pKa2",2.7,"not_stated","I=0.1","O5","Uncertain","M129",,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-2,6-dimethylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,"Chromoxane violet 5","serjeant",,"A",, +"serjeant6488","CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O","InChI=1S/C26H22O9/c1-10-7-18(27)20(26(34)35)13(4)19(10)21(14-5-11(2)22(28)16(8-14)24(30)31)15-6-12(3)23(29)17(9-15)25(32)33/h5-9,27-28H,1-4H3,(H,30,31)(H,32,33)(H,34,35)","pKa3",5.2,"not_stated","I=0.1","O5","Uncertain","M129",,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-2,6-dimethylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,"Chromoxane violet 5","serjeant",,"A",, +"serjeant6488","CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O","InChI=1S/C26H22O9/c1-10-7-18(27)20(26(34)35)13(4)19(10)21(14-5-11(2)22(28)16(8-14)24(30)31)15-6-12(3)23(29)17(9-15)25(32)33/h5-9,27-28H,1-4H3,(H,30,31)(H,32,33)(H,34,35)","pKa4",12.7,"not_stated","I=0.1","O5","Uncertain","M129",,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-2,6-dimethylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,"Chromoxane violet 5","serjeant",,"A",, +"serjeant6489","O=S(=O)(O)c1cc(N=Nc2c(O)ccc3ccccc23)c(O)c(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1","InChI=1S/C26H18N4O9S2/c31-22-9-5-14-3-1-2-4-18(14)24(22)29-27-20-12-17(41(37,38)39)13-21(26(20)33)28-30-25-19-8-7-16(40(34,35)36)11-15(19)6-10-23(25)32/h1-13,31-33H,(H,34,35,36)(H,37,38,39)","pKa3",5.79,14,"I=0.1 (NaNO3)","O5","Approximate","R44",,,"2-Naphthalenesulfonic acid, 6-hydroxy-5-[2-hydroxy-3-(2-hydroxynaphth-1-ylazo)-5-sulfophenylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,"Alizarin acid black","serjeant",,"A",, +"serjeant6489","O=S(=O)(O)c1cc(N=Nc2c(O)ccc3ccccc23)c(O)c(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1","InChI=1S/C26H18N4O9S2/c31-22-9-5-14-3-1-2-4-18(14)24(22)29-27-20-12-17(41(37,38)39)13-21(26(20)33)28-30-25-19-8-7-16(40(34,35)36)11-15(19)6-10-23(25)32/h1-13,31-33H,(H,34,35,36)(H,37,38,39)","pKa4",12.8,14,"I=0.1 (NaNO3)","O5","Approximate","R44",,,"2-Naphthalenesulfonic acid, 6-hydroxy-5-[2-hydroxy-3-(2-hydroxynaphth-1-ylazo)-5-sulfophenylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,"Alizarin acid black","serjeant",,"A",, +"serjeant6497","O=C1c2ccccc2C(=O)C1c1ccc(C2C(=O)c3ccccc3C2=O)c2ccccc12","InChI=1S/C28H16O4/c29-25-19-9-3-4-10-20(19)26(30)23(25)17-13-14-18(16-8-2-1-7-15(16)17)24-27(31)21-11-5-6-12-22(21)28(24)32/h1-14,23-24H","pKa1",3.68,20,,"O5",,"S14",,,"2,2'-(1,4-Naphthalenediyl)bis(1,3-indandione)","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20+0.5", +"serjeant6499","O=C1c2ccccc2C(=O)C1c1ccc(-c2ccc(C3C(=O)c4ccccc4C3=O)cc2)cc1","InChI=1S/C30H18O4/c31-27-21-5-1-2-6-22(21)28(32)25(27)19-13-9-17(10-14-19)18-11-15-20(16-12-18)26-29(33)23-7-3-4-8-24(23)30(26)34/h1-16,25-26H","pKa1",4.11,20,,"O5",,"S142",,,"2,2'-(4,4'-Biphenyldiyl)bis(1,3-indandione)","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20+0.5", +"serjeant6499","O=C1c2ccccc2C(=O)C1c1ccc(-c2ccc(C3C(=O)c4ccccc4C3=O)cc2)cc1","InChI=1S/C30H18O4/c31-27-21-5-1-2-6-22(21)28(32)25(27)19-13-9-17(10-14-19)18-11-15-20(16-12-18)26-29(33)23-7-3-4-8-24(23)30(26)34/h1-16,25-26H","pKa2",4.54,20,,"O5",,"S142",,,"2,2'-(4,4'-Biphenyldiyl)bis(1,3-indandione)","['OPSIN_name1', 'chemaxon_name1']",2,,"serjeant",,"A","20+0.5", +"serjeant6505","Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]","InChI=1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4","pKaH4",3,"not_stated","I=0.2(NaNO3)","E3bg","Uncertain","T20",,,"3H-2,1-Benzoxathiol-3-ylidenebis[(6-hydroxy-5-isopropyl-2-methyl-m-phenylene)methylenenitrilo]tetraacetic acid, S,S-dioxide-","['cirpy_nickname1', 'chemaxon_nickname1']",2,"Methylthymol blue","serjeant",,"AH",, +"serjeant6505","Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]","InChI=1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4","pKaH3",3.3,"not_stated","I=0.2(NaNO3)","E3bg","Uncertain","T20",,,"3H-2,1-Benzoxathiol-3-ylidenebis[(6-hydroxy-5-isopropyl-2-methyl-m-phenylene)methylenenitrilo]tetraacetic acid, S,S-dioxide-","['cirpy_nickname1', 'chemaxon_nickname1']",2,"Methylthymol blue","serjeant",,"AH",, +"serjeant6505","Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]","InChI=1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4","pKaH2",3.8,"not_stated","I=0.2(NaNO3)","E3bg","Uncertain","T20",,,"3H-2,1-Benzoxathiol-3-ylidenebis[(6-hydroxy-5-isopropyl-2-methyl-m-phenylene)methylenenitrilo]tetraacetic acid, S,S-dioxide-","['cirpy_nickname1', 'chemaxon_nickname1']",2,"Methylthymol blue","serjeant",,"AH",, +"serjeant6505","Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]","InChI=1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4","pKaH1",7.4,"not_stated","I=0.2(NaNO3)","E3bg","Uncertain","T20",,,"3H-2,1-Benzoxathiol-3-ylidenebis[(6-hydroxy-5-isopropyl-2-methyl-m-phenylene)methylenenitrilo]tetraacetic acid, S,S-dioxide-","['cirpy_nickname1', 'chemaxon_nickname1']",2,"Methylthymol blue","serjeant",,"AH",, +"serjeant6515","CCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@H](N)C(=O)O","InChI=1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1","pKaH1",4.42,20,"I=0.1 [(C3H7)4NI]","E3bg","Uncertain","H31",,,"Phosphatidylserine","['manual_inconsistent']",1,,"serjeant",,"AH",, +"serjeant6515","CCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@H](N)C(=O)O","InChI=1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1","pKa1",9.93,20,"I=0.1 [(C3H7)4NI]","E3bg","Uncertain","H31",,,"Phosphatidylserine","['manual_inconsistent']",1,,"serjeant",,"A",,